Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:12: 1 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 14 7 2 214 72 14 Max 15 8 3 217 82 19 Sum 511 253 91 7727 2733 561 bravais-lattice index = 14 lattice parameter (alat) = 4.7664 a.u. unit-cell volume = 76.5677 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 327.0000 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)= 4.766361 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 C 4.00 12.01070 C( 1.00) 2 Sym. Ops. (no inversion) found (note: 10 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 2) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 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 s 2 inv. 180 deg rotation - cryst. axis [0,1,0] -s -2 inv. 180 deg rotation - cryst. axis [0,1,0] 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 0.0962250 -0.0340207), wk = 0.0023148 k( 9) = ( 0.0000000 0.0962250 0.0680414), wk = 0.0023148 k( 10) = ( 0.0000000 0.0962250 0.1701035), wk = 0.0023148 k( 11) = ( 0.0000000 0.0962250 0.2721655), wk = 0.0023148 k( 12) = ( 0.0000000 0.0962250 0.3742276), wk = 0.0023148 k( 13) = ( 0.0000000 0.0962250 0.4762897), wk = 0.0023148 k( 14) = ( 0.0000000 0.0962250 -0.6463931), wk = 0.0023148 k( 15) = ( 0.0000000 0.0962250 -0.5443311), wk = 0.0023148 k( 16) = ( 0.0000000 0.0962250 -0.4422690), wk = 0.0023148 k( 17) = ( 0.0000000 0.0962250 -0.3402069), wk = 0.0023148 k( 18) = ( 0.0000000 0.0962250 -0.2381448), wk = 0.0023148 k( 19) = ( 0.0000000 0.0962250 -0.1360828), wk = 0.0023148 k( 20) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0023148 k( 21) = ( 0.0000000 0.1924501 0.0340207), wk = 0.0023148 k( 22) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0023148 k( 23) = ( 0.0000000 0.1924501 0.2381448), wk = 0.0023148 k( 24) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0023148 k( 25) = ( 0.0000000 0.1924501 0.4422690), wk = 0.0023148 k( 26) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0023148 k( 27) = ( 0.0000000 0.1924501 -0.5783517), wk = 0.0023148 k( 28) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0023148 k( 29) = ( 0.0000000 0.1924501 -0.3742276), wk = 0.0023148 k( 30) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0023148 k( 31) = ( 0.0000000 0.1924501 -0.1701035), wk = 0.0023148 k( 32) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0023148 k( 33) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0023148 k( 34) = ( 0.0000000 0.2886751 0.1020621), wk = 0.0023148 k( 35) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0023148 k( 36) = ( 0.0000000 0.2886751 0.3061862), wk = 0.0023148 k( 37) = ( 0.0000000 0.2886751 0.4082483), wk = 0.0023148 k( 38) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0023148 k( 39) = ( 0.0000000 0.2886751 -0.6123724), wk = 0.0023148 k( 40) = ( 0.0000000 0.2886751 -0.5103104), wk = 0.0023148 k( 41) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0023148 k( 42) = ( 0.0000000 0.2886751 -0.3061862), wk = 0.0023148 k( 43) = ( 0.0000000 0.2886751 -0.2041241), wk = 0.0023148 k( 44) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0023148 k( 45) = ( 0.0000000 0.3849002 -0.0340207), wk = 0.0023148 k( 46) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0023148 k( 47) = ( 0.0000000 0.3849002 0.1701035), wk = 0.0023148 k( 48) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0023148 k( 49) = ( 0.0000000 0.3849002 0.3742276), wk = 0.0023148 k( 50) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0023148 k( 51) = ( 0.0000000 0.3849002 -0.6463931), wk = 0.0023148 k( 52) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0023148 k( 53) = ( 0.0000000 0.3849002 -0.4422690), wk = 0.0023148 k( 54) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0023148 k( 55) = ( 0.0000000 0.3849002 -0.2381448), wk = 0.0023148 k( 56) = ( 0.0000000 0.4811252 -0.1701035), wk = 0.0023148 k( 57) = ( 0.0000000 0.4811252 -0.0680414), wk = 0.0023148 k( 58) = ( 0.0000000 0.4811252 0.0340207), wk = 0.0023148 k( 59) = ( 0.0000000 0.4811252 0.1360828), wk = 0.0023148 k( 60) = ( 0.0000000 0.4811252 0.2381448), wk = 0.0023148 k( 61) = ( 0.0000000 0.4811252 0.3402069), wk = 0.0023148 k( 62) = ( 0.0000000 0.4811252 -0.7824759), wk = 0.0023148 k( 63) = ( 0.0000000 0.4811252 -0.6804138), wk = 0.0023148 k( 64) = ( 0.0000000 0.4811252 -0.5783517), wk = 0.0023148 k( 65) = ( 0.0000000 0.4811252 -0.4762897), wk = 0.0023148 k( 66) = ( 0.0000000 0.4811252 -0.3742276), wk = 0.0023148 k( 67) = ( 0.0000000 0.4811252 -0.2721655), wk = 0.0023148 k( 68) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0011574 k( 69) = ( 0.0000000 -0.5773503 0.3061862), wk = 0.0023148 k( 70) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0023148 k( 71) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0023148 k( 72) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0023148 k( 73) = ( 0.0000000 -0.5773503 0.7144345), wk = 0.0023148 k( 74) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0011574 k( 75) = ( 0.0833333 0.1443376 -0.1020621), wk = 0.0023148 k( 76) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0023148 k( 77) = ( 0.0833333 0.1443376 0.2041241), wk = 0.0023148 k( 78) = ( 0.0833333 0.1443376 0.3061862), wk = 0.0023148 k( 79) = ( 0.0833333 0.1443376 0.4082483), wk = 0.0023148 k( 80) = ( 0.0833333 0.1443376 -0.7144345), wk = 0.0023148 k( 81) = ( 0.0833333 0.1443376 -0.6123724), wk = 0.0023148 k( 82) = ( 0.0833333 0.2405626 -0.1360828), wk = 0.0023148 k( 83) = ( 0.0833333 0.2405626 -0.0340207), wk = 0.0023148 k( 84) = ( 0.0833333 0.2405626 0.0680414), wk = 0.0023148 k( 85) = ( 0.0833333 0.2405626 0.1701035), wk = 0.0023148 k( 86) = ( 0.0833333 0.2405626 0.2721655), wk = 0.0023148 k( 87) = ( 0.0833333 0.2405626 0.3742276), wk = 0.0023148 k( 88) = ( 0.0833333 0.2405626 -0.7484552), wk = 0.0023148 k( 89) = ( 0.0833333 0.2405626 -0.6463931), wk = 0.0023148 k( 90) = ( 0.0833333 0.2405626 -0.5443311), wk = 0.0023148 k( 91) = ( 0.0833333 0.2405626 -0.4422690), wk = 0.0023148 k( 92) = ( 0.0833333 0.2405626 -0.3402069), wk = 0.0023148 k( 93) = ( 0.0833333 0.2405626 -0.2381448), wk = 0.0023148 k( 94) = ( 0.0833333 0.3367877 -0.1701035), wk = 0.0023148 k( 95) = ( 0.0833333 0.3367877 -0.0680414), wk = 0.0023148 k( 96) = ( 0.0833333 0.3367877 0.0340207), wk = 0.0023148 k( 97) = ( 0.0833333 0.3367877 0.1360828), wk = 0.0023148 k( 98) = ( 0.0833333 0.3367877 0.2381448), wk = 0.0023148 k( 99) = ( 0.0833333 0.3367877 0.3402069), wk = 0.0023148 k( 100) = ( 0.0833333 0.3367877 -0.7824759), wk = 0.0023148 k( 101) = ( 0.0833333 0.3367877 -0.6804138), wk = 0.0023148 k( 102) = ( 0.0833333 0.3367877 -0.5783517), wk = 0.0023148 k( 103) = ( 0.0833333 0.3367877 -0.4762897), wk = 0.0023148 k( 104) = ( 0.0833333 0.3367877 -0.3742276), wk = 0.0023148 k( 105) = ( 0.0833333 0.3367877 -0.2721655), wk = 0.0023148 k( 106) = ( 0.0833333 0.4330127 -0.2041241), wk = 0.0023148 k( 107) = ( 0.0833333 0.4330127 -0.1020621), wk = 0.0023148 k( 108) = ( 0.0833333 0.4330127 -0.0000000), wk = 0.0023148 k( 109) = ( 0.0833333 0.4330127 0.1020621), wk = 0.0023148 k( 110) = ( 0.0833333 0.4330127 0.2041241), wk = 0.0023148 k( 111) = ( 0.0833333 0.4330127 0.3061862), wk = 0.0023148 k( 112) = ( 0.0833333 0.4330127 -0.8164966), wk = 0.0023148 k( 113) = ( 0.0833333 0.4330127 -0.7144345), wk = 0.0023148 k( 114) = ( 0.0833333 0.4330127 -0.6123724), wk = 0.0023148 k( 115) = ( 0.0833333 0.4330127 -0.5103104), wk = 0.0023148 k( 116) = ( 0.0833333 0.4330127 -0.4082483), wk = 0.0023148 k( 117) = ( 0.0833333 0.4330127 -0.3061862), wk = 0.0023148 k( 118) = ( 0.0833333 -0.6254628 0.1701035), wk = 0.0023148 k( 119) = ( 0.0833333 -0.6254628 0.2721655), wk = 0.0023148 k( 120) = ( 0.0833333 -0.6254628 0.3742276), wk = 0.0023148 k( 121) = ( 0.0833333 -0.6254628 0.4762897), wk = 0.0023148 k( 122) = ( 0.0833333 -0.6254628 0.5783517), wk = 0.0023148 k( 123) = ( 0.0833333 -0.6254628 0.6804138), wk = 0.0023148 k( 124) = ( 0.0833333 -0.6254628 -0.4422690), wk = 0.0023148 k( 125) = ( 0.0833333 -0.6254628 -0.3402069), wk = 0.0023148 k( 126) = ( 0.0833333 -0.6254628 -0.2381448), wk = 0.0023148 k( 127) = ( 0.0833333 -0.6254628 -0.1360828), wk = 0.0023148 k( 128) = ( 0.0833333 -0.6254628 -0.0340207), wk = 0.0023148 k( 129) = ( 0.0833333 -0.6254628 0.0680414), wk = 0.0023148 k( 130) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0023148 k( 131) = ( 0.1666667 0.2886751 -0.1020621), wk = 0.0023148 k( 132) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0023148 k( 133) = ( 0.1666667 0.2886751 0.3061862), wk = 0.0023148 k( 134) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0023148 k( 135) = ( 0.1666667 0.2886751 -0.7144345), wk = 0.0023148 k( 136) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0023148 k( 137) = ( 0.1666667 0.3849002 -0.2381448), wk = 0.0023148 k( 138) = ( 0.1666667 0.3849002 -0.1360828), wk = 0.0023148 k( 139) = ( 0.1666667 0.3849002 -0.0340207), wk = 0.0023148 k( 140) = ( 0.1666667 0.3849002 0.0680414), wk = 0.0023148 k( 141) = ( 0.1666667 0.3849002 0.1701035), wk = 0.0023148 k( 142) = ( 0.1666667 0.3849002 0.2721655), wk = 0.0023148 k( 143) = ( 0.1666667 0.3849002 -0.8505173), wk = 0.0023148 k( 144) = ( 0.1666667 0.3849002 -0.7484552), wk = 0.0023148 k( 145) = ( 0.1666667 0.3849002 -0.6463931), wk = 0.0023148 k( 146) = ( 0.1666667 0.3849002 -0.5443311), wk = 0.0023148 k( 147) = ( 0.1666667 0.3849002 -0.4422690), wk = 0.0023148 k( 148) = ( 0.1666667 0.3849002 -0.3402069), wk = 0.0023148 k( 149) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0023148 k( 150) = ( 0.1666667 -0.6735753 0.2381448), wk = 0.0023148 k( 151) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0023148 k( 152) = ( 0.1666667 -0.6735753 0.4422690), wk = 0.0023148 k( 153) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0023148 k( 154) = ( 0.1666667 -0.6735753 0.6463931), wk = 0.0023148 k( 155) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0023148 k( 156) = ( 0.1666667 -0.6735753 -0.3742276), wk = 0.0023148 k( 157) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0023148 k( 158) = ( 0.1666667 -0.6735753 -0.1701035), wk = 0.0023148 k( 159) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0023148 k( 160) = ( 0.1666667 -0.6735753 0.0340207), wk = 0.0023148 k( 161) = ( 0.1666667 -0.5773503 0.1020621), wk = 0.0023148 k( 162) = ( 0.1666667 -0.5773503 0.2041241), wk = 0.0023148 k( 163) = ( 0.1666667 -0.5773503 0.4082483), wk = 0.0023148 k( 164) = ( 0.1666667 -0.5773503 0.5103104), wk = 0.0023148 k( 165) = ( 0.1666667 -0.5773503 0.6123724), wk = 0.0023148 k( 166) = ( 0.1666667 -0.5773503 -0.5103104), wk = 0.0023148 k( 167) = ( 0.1666667 -0.5773503 -0.4082483), wk = 0.0023148 k( 168) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0023148 k( 169) = ( 0.2500000 -0.7216878 0.2041241), wk = 0.0023148 k( 170) = ( 0.2500000 -0.7216878 0.3061862), wk = 0.0023148 k( 171) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0023148 k( 172) = ( 0.2500000 -0.7216878 -0.4082483), wk = 0.0023148 k( 173) = ( 0.2500000 -0.7216878 -0.3061862), wk = 0.0023148 k( 174) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0023148 k( 175) = ( 0.2500000 -0.6254628 0.0680414), wk = 0.0023148 k( 176) = ( 0.2500000 -0.6254628 0.1701035), wk = 0.0023148 k( 177) = ( 0.2500000 -0.6254628 0.2721655), wk = 0.0023148 k( 178) = ( 0.2500000 -0.6254628 0.3742276), wk = 0.0023148 k( 179) = ( 0.2500000 -0.6254628 0.4762897), wk = 0.0023148 k( 180) = ( 0.2500000 -0.6254628 0.5783517), wk = 0.0023148 k( 181) = ( 0.2500000 -0.6254628 -0.5443311), wk = 0.0023148 k( 182) = ( 0.2500000 -0.6254628 -0.4422690), wk = 0.0023148 k( 183) = ( 0.2500000 -0.6254628 -0.3402069), wk = 0.0023148 k( 184) = ( 0.2500000 -0.6254628 -0.2381448), wk = 0.0023148 k( 185) = ( 0.2500000 -0.6254628 -0.1360828), wk = 0.0023148 k( 186) = ( 0.2500000 -0.6254628 -0.0340207), wk = 0.0023148 k( 187) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0011574 k( 188) = ( 0.3333333 -0.5773503 0.1020621), wk = 0.0023148 k( 189) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0023148 k( 190) = ( -0.0833333 -0.0481125 -0.0340207), wk = 0.0011574 k( 191) = ( -0.0833333 -0.0481125 0.0680414), wk = 0.0011574 k( 192) = ( -0.0833333 -0.0481125 0.1701035), wk = 0.0011574 k( 193) = ( -0.0833333 -0.0481125 0.2721655), wk = 0.0011574 k( 194) = ( -0.0833333 -0.0481125 0.3742276), wk = 0.0011574 k( 195) = ( -0.0833333 -0.0481125 0.4762897), wk = 0.0011574 k( 196) = ( -0.0833333 -0.0481125 -0.6463931), wk = 0.0011574 k( 197) = ( -0.0833333 -0.0481125 -0.5443311), wk = 0.0011574 k( 198) = ( -0.0833333 -0.0481125 -0.4422690), wk = 0.0011574 k( 199) = ( -0.0833333 -0.0481125 -0.3402069), wk = 0.0011574 k( 200) = ( -0.0833333 -0.0481125 -0.2381448), wk = 0.0011574 k( 201) = ( -0.0833333 -0.0481125 -0.1360828), wk = 0.0011574 k( 202) = ( -0.1666667 -0.0962250 -0.0680414), wk = 0.0011574 k( 203) = ( -0.1666667 -0.0962250 0.0340207), wk = 0.0011574 k( 204) = ( -0.1666667 -0.0962250 0.1360828), wk = 0.0011574 k( 205) = ( -0.1666667 -0.0962250 0.2381448), wk = 0.0011574 k( 206) = ( -0.1666667 -0.0962250 0.3402069), wk = 0.0011574 k( 207) = ( -0.1666667 -0.0962250 0.4422690), wk = 0.0011574 k( 208) = ( -0.1666667 -0.0962250 -0.6804138), wk = 0.0011574 k( 209) = ( -0.1666667 -0.0962250 -0.5783517), wk = 0.0011574 k( 210) = ( -0.1666667 -0.0962250 -0.4762897), wk = 0.0011574 k( 211) = ( -0.1666667 -0.0962250 -0.3742276), wk = 0.0011574 k( 212) = ( -0.1666667 -0.0962250 -0.2721655), wk = 0.0011574 k( 213) = ( -0.1666667 -0.0962250 -0.1701035), wk = 0.0011574 k( 214) = ( -0.2500000 -0.1443376 -0.1020621), wk = 0.0011574 k( 215) = ( -0.2500000 -0.1443376 0.0000000), wk = 0.0011574 k( 216) = ( -0.2500000 -0.1443376 0.1020621), wk = 0.0011574 k( 217) = ( -0.2500000 -0.1443376 0.2041241), wk = 0.0011574 k( 218) = ( -0.2500000 -0.1443376 0.3061862), wk = 0.0011574 k( 219) = ( -0.2500000 -0.1443376 0.4082483), wk = 0.0011574 k( 220) = ( -0.2500000 -0.1443376 -0.7144345), wk = 0.0011574 k( 221) = ( -0.2500000 -0.1443376 -0.6123724), wk = 0.0011574 k( 222) = ( -0.2500000 -0.1443376 -0.5103104), wk = 0.0011574 k( 223) = ( -0.2500000 -0.1443376 -0.4082483), wk = 0.0011574 k( 224) = ( -0.2500000 -0.1443376 -0.3061862), wk = 0.0011574 k( 225) = ( -0.2500000 -0.1443376 -0.2041241), wk = 0.0011574 k( 226) = ( -0.3333333 -0.1924501 -0.1360828), wk = 0.0011574 k( 227) = ( -0.3333333 -0.1924501 -0.0340207), wk = 0.0011574 k( 228) = ( -0.3333333 -0.1924501 0.0680414), wk = 0.0011574 k( 229) = ( -0.3333333 -0.1924501 0.1701035), wk = 0.0011574 k( 230) = ( -0.3333333 -0.1924501 0.2721655), wk = 0.0011574 k( 231) = ( -0.3333333 -0.1924501 0.3742276), wk = 0.0011574 k( 232) = ( -0.3333333 -0.1924501 -0.7484552), wk = 0.0011574 k( 233) = ( -0.3333333 -0.1924501 -0.6463931), wk = 0.0011574 k( 234) = ( -0.3333333 -0.1924501 -0.5443311), wk = 0.0011574 k( 235) = ( -0.3333333 -0.1924501 -0.4422690), wk = 0.0011574 k( 236) = ( -0.3333333 -0.1924501 -0.3402069), wk = 0.0011574 k( 237) = ( -0.3333333 -0.1924501 -0.2381448), wk = 0.0011574 k( 238) = ( -0.4166667 -0.2405626 -0.1701035), wk = 0.0011574 k( 239) = ( -0.4166667 -0.2405626 -0.0680414), wk = 0.0011574 k( 240) = ( -0.4166667 -0.2405626 0.0340207), wk = 0.0011574 k( 241) = ( -0.4166667 -0.2405626 0.1360828), wk = 0.0011574 k( 242) = ( -0.4166667 -0.2405626 0.2381448), wk = 0.0011574 k( 243) = ( -0.4166667 -0.2405626 0.3402069), wk = 0.0011574 k( 244) = ( -0.4166667 -0.2405626 -0.7824759), wk = 0.0011574 k( 245) = ( -0.4166667 -0.2405626 -0.6804138), wk = 0.0011574 k( 246) = ( -0.4166667 -0.2405626 -0.5783517), wk = 0.0011574 k( 247) = ( -0.4166667 -0.2405626 -0.4762897), wk = 0.0011574 k( 248) = ( -0.4166667 -0.2405626 -0.3742276), wk = 0.0011574 k( 249) = ( -0.4166667 -0.2405626 -0.2721655), wk = 0.0011574 k( 250) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0005787 k( 251) = ( 0.5000000 0.2886751 0.3061862), wk = 0.0011574 k( 252) = ( 0.5000000 0.2886751 0.4082483), wk = 0.0011574 k( 253) = ( 0.5000000 0.2886751 0.5103104), wk = 0.0011574 k( 254) = ( 0.5000000 0.2886751 0.6123724), wk = 0.0011574 k( 255) = ( 0.5000000 0.2886751 0.7144345), wk = 0.0011574 k( 256) = ( 0.5000000 0.2886751 -0.4082483), wk = 0.0005787 k( 257) = ( -0.1666667 0.0000000 -0.1020621), wk = 0.0023148 k( 258) = ( 0.0833333 -0.1443376 -0.1020621), wk = 0.0023148 k( 259) = ( 0.0833333 -0.1443376 0.0000000), wk = 0.0011574 k( 260) = ( -0.1666667 0.0000000 0.2041241), wk = 0.0023148 k( 261) = ( 0.0833333 -0.1443376 0.2041241), wk = 0.0023148 k( 262) = ( -0.1666667 0.0000000 0.3061862), wk = 0.0023148 k( 263) = ( 0.0833333 -0.1443376 0.3061862), wk = 0.0023148 k( 264) = ( -0.1666667 0.0000000 0.4082483), wk = 0.0023148 k( 265) = ( 0.0833333 -0.1443376 0.4082483), wk = 0.0023148 k( 266) = ( -0.1666667 0.0000000 -0.7144345), wk = 0.0023148 k( 267) = ( 0.0833333 -0.1443376 -0.7144345), wk = 0.0023148 k( 268) = ( 0.0833333 -0.1443376 -0.6123724), wk = 0.0011574 k( 269) = ( -0.2500000 -0.0481125 -0.1360828), wk = 0.0023148 k( 270) = ( 0.1666667 -0.1924501 -0.1360828), wk = 0.0023148 k( 271) = ( -0.2500000 -0.0481125 -0.0340207), wk = 0.0023148 k( 272) = ( 0.1666667 -0.1924501 -0.0340207), wk = 0.0023148 k( 273) = ( -0.2500000 -0.0481125 0.0680414), wk = 0.0023148 k( 274) = ( 0.1666667 -0.1924501 0.0680414), wk = 0.0023148 k( 275) = ( -0.2500000 -0.0481125 0.1701035), wk = 0.0023148 k( 276) = ( 0.1666667 -0.1924501 0.1701035), wk = 0.0023148 k( 277) = ( -0.2500000 -0.0481125 0.2721655), wk = 0.0023148 k( 278) = ( 0.1666667 -0.1924501 0.2721655), wk = 0.0023148 k( 279) = ( -0.2500000 -0.0481125 0.3742276), wk = 0.0023148 k( 280) = ( 0.1666667 -0.1924501 0.3742276), wk = 0.0023148 k( 281) = ( -0.2500000 -0.0481125 -0.7484552), wk = 0.0023148 k( 282) = ( 0.1666667 -0.1924501 -0.7484552), wk = 0.0023148 k( 283) = ( -0.2500000 -0.0481125 -0.6463931), wk = 0.0023148 k( 284) = ( 0.1666667 -0.1924501 -0.6463931), wk = 0.0023148 k( 285) = ( -0.2500000 -0.0481125 -0.5443311), wk = 0.0023148 k( 286) = ( 0.1666667 -0.1924501 -0.5443311), wk = 0.0023148 k( 287) = ( -0.2500000 -0.0481125 -0.4422690), wk = 0.0023148 k( 288) = ( 0.1666667 -0.1924501 -0.4422690), wk = 0.0023148 k( 289) = ( -0.2500000 -0.0481125 -0.3402069), wk = 0.0023148 k( 290) = ( 0.1666667 -0.1924501 -0.3402069), wk = 0.0023148 k( 291) = ( -0.2500000 -0.0481125 -0.2381448), wk = 0.0023148 k( 292) = ( 0.1666667 -0.1924501 -0.2381448), wk = 0.0023148 k( 293) = ( -0.3333333 -0.0962250 -0.1701035), wk = 0.0023148 k( 294) = ( 0.2500000 -0.2405626 -0.1701035), wk = 0.0023148 k( 295) = ( -0.3333333 -0.0962250 -0.0680414), wk = 0.0023148 k( 296) = ( 0.2500000 -0.2405626 -0.0680414), wk = 0.0023148 k( 297) = ( -0.3333333 -0.0962250 0.0340207), wk = 0.0023148 k( 298) = ( 0.2500000 -0.2405626 0.0340207), wk = 0.0023148 k( 299) = ( -0.3333333 -0.0962250 0.1360828), wk = 0.0023148 k( 300) = ( 0.2500000 -0.2405626 0.1360828), wk = 0.0023148 k( 301) = ( -0.3333333 -0.0962250 0.2381448), wk = 0.0023148 k( 302) = ( 0.2500000 -0.2405626 0.2381448), wk = 0.0023148 k( 303) = ( -0.3333333 -0.0962250 0.3402069), wk = 0.0023148 k( 304) = ( 0.2500000 -0.2405626 0.3402069), wk = 0.0023148 k( 305) = ( -0.3333333 -0.0962250 -0.7824759), wk = 0.0023148 k( 306) = ( 0.2500000 -0.2405626 -0.7824759), wk = 0.0023148 k( 307) = ( -0.3333333 -0.0962250 -0.6804138), wk = 0.0023148 k( 308) = ( 0.2500000 -0.2405626 -0.6804138), wk = 0.0023148 k( 309) = ( -0.3333333 -0.0962250 -0.5783517), wk = 0.0023148 k( 310) = ( 0.2500000 -0.2405626 -0.5783517), wk = 0.0023148 k( 311) = ( -0.3333333 -0.0962250 -0.4762897), wk = 0.0023148 k( 312) = ( 0.2500000 -0.2405626 -0.4762897), wk = 0.0023148 k( 313) = ( -0.3333333 -0.0962250 -0.3742276), wk = 0.0023148 k( 314) = ( 0.2500000 -0.2405626 -0.3742276), wk = 0.0023148 k( 315) = ( -0.3333333 -0.0962250 -0.2721655), wk = 0.0023148 k( 316) = ( 0.2500000 -0.2405626 -0.2721655), wk = 0.0023148 k( 317) = ( -0.4166667 -0.1443376 -0.2041241), wk = 0.0023148 k( 318) = ( 0.3333333 -0.2886751 -0.2041241), wk = 0.0023148 k( 319) = ( -0.4166667 -0.1443376 -0.1020621), wk = 0.0023148 k( 320) = ( 0.3333333 -0.2886751 -0.1020621), wk = 0.0023148 k( 321) = ( -0.4166667 -0.1443376 0.0000000), wk = 0.0023148 k( 322) = ( 0.3333333 -0.2886751 -0.0000000), wk = 0.0023148 k( 323) = ( -0.4166667 -0.1443376 0.1020621), wk = 0.0023148 k( 324) = ( 0.3333333 -0.2886751 0.1020621), wk = 0.0023148 k( 325) = ( -0.4166667 -0.1443376 0.2041241), wk = 0.0023148 k( 326) = ( 0.3333333 -0.2886751 0.2041241), wk = 0.0023148 k( 327) = ( -0.4166667 -0.1443376 0.3061862), wk = 0.0023148 k( 328) = ( 0.3333333 -0.2886751 0.3061862), wk = 0.0023148 k( 329) = ( -0.4166667 -0.1443376 -0.8164966), wk = 0.0023148 k( 330) = ( 0.3333333 -0.2886751 -0.8164966), wk = 0.0023148 k( 331) = ( -0.4166667 -0.1443376 -0.7144345), wk = 0.0023148 k( 332) = ( 0.3333333 -0.2886751 -0.7144345), wk = 0.0023148 k( 333) = ( -0.4166667 -0.1443376 -0.6123724), wk = 0.0023148 k( 334) = ( 0.3333333 -0.2886751 -0.6123724), wk = 0.0023148 k( 335) = ( -0.4166667 -0.1443376 -0.5103104), wk = 0.0023148 k( 336) = ( 0.3333333 -0.2886751 -0.5103104), wk = 0.0023148 k( 337) = ( -0.4166667 -0.1443376 -0.4082483), wk = 0.0023148 k( 338) = ( 0.3333333 -0.2886751 -0.4082483), wk = 0.0023148 k( 339) = ( -0.4166667 -0.1443376 -0.3061862), wk = 0.0023148 k( 340) = ( 0.3333333 -0.2886751 -0.3061862), wk = 0.0023148 k( 341) = ( 0.5000000 0.3849002 0.1701035), wk = 0.0023148 k( 342) = ( -0.5833333 0.2405626 0.1701035), wk = 0.0023148 k( 343) = ( 0.5000000 0.3849002 0.2721655), wk = 0.0023148 k( 344) = ( -0.5833333 0.2405626 0.2721655), wk = 0.0023148 k( 345) = ( 0.5000000 0.3849002 0.3742276), wk = 0.0023148 k( 346) = ( -0.5833333 0.2405626 0.3742276), wk = 0.0023148 k( 347) = ( 0.5000000 0.3849002 0.4762897), wk = 0.0023148 k( 348) = ( -0.5833333 0.2405626 0.4762897), wk = 0.0023148 k( 349) = ( 0.5000000 0.3849002 0.5783517), wk = 0.0023148 k( 350) = ( -0.5833333 0.2405626 0.5783517), wk = 0.0023148 k( 351) = ( 0.5000000 0.3849002 0.6804138), wk = 0.0023148 k( 352) = ( -0.5833333 0.2405626 0.6804138), wk = 0.0023148 k( 353) = ( 0.5000000 0.3849002 -0.4422690), wk = 0.0023148 k( 354) = ( -0.5833333 0.2405626 -0.4422690), wk = 0.0023148 k( 355) = ( 0.5000000 0.3849002 -0.3402069), wk = 0.0023148 k( 356) = ( -0.5833333 0.2405626 -0.3402069), wk = 0.0023148 k( 357) = ( 0.5000000 0.3849002 -0.2381448), wk = 0.0023148 k( 358) = ( -0.5833333 0.2405626 -0.2381448), wk = 0.0023148 k( 359) = ( 0.5000000 0.3849002 -0.1360828), wk = 0.0023148 k( 360) = ( -0.5833333 0.2405626 -0.1360828), wk = 0.0023148 k( 361) = ( 0.5000000 0.3849002 -0.0340207), wk = 0.0023148 k( 362) = ( -0.5833333 0.2405626 -0.0340207), wk = 0.0023148 k( 363) = ( 0.5000000 0.3849002 0.0680414), wk = 0.0023148 k( 364) = ( -0.5833333 0.2405626 0.0680414), wk = 0.0023148 k( 365) = ( -0.3333333 0.0000000 -0.2041241), wk = 0.0023148 k( 366) = ( 0.1666667 -0.2886751 -0.2041241), wk = 0.0023148 k( 367) = ( -0.3333333 0.0000000 -0.1020621), wk = 0.0023148 k( 368) = ( 0.1666667 -0.2886751 -0.1020621), wk = 0.0023148 k( 369) = ( 0.1666667 -0.2886751 0.0000000), wk = 0.0011574 k( 370) = ( -0.3333333 0.0000000 0.3061862), wk = 0.0023148 k( 371) = ( 0.1666667 -0.2886751 0.3061862), wk = 0.0023148 k( 372) = ( -0.3333333 0.0000000 -0.8164966), wk = 0.0023148 k( 373) = ( 0.1666667 -0.2886751 -0.8164966), wk = 0.0023148 k( 374) = ( -0.3333333 0.0000000 -0.7144345), wk = 0.0023148 k( 375) = ( 0.1666667 -0.2886751 -0.7144345), wk = 0.0023148 k( 376) = ( 0.1666667 -0.2886751 -0.6123724), wk = 0.0011574 k( 377) = ( -0.4166667 -0.0481125 -0.2381448), wk = 0.0023148 k( 378) = ( 0.2500000 -0.3367877 -0.2381448), wk = 0.0023148 k( 379) = ( -0.4166667 -0.0481125 -0.1360828), wk = 0.0023148 k( 380) = ( 0.2500000 -0.3367877 -0.1360828), wk = 0.0023148 k( 381) = ( -0.4166667 -0.0481125 -0.0340207), wk = 0.0023148 k( 382) = ( 0.2500000 -0.3367877 -0.0340207), wk = 0.0023148 k( 383) = ( -0.4166667 -0.0481125 0.0680414), wk = 0.0023148 k( 384) = ( 0.2500000 -0.3367877 0.0680414), wk = 0.0023148 k( 385) = ( -0.4166667 -0.0481125 0.1701035), wk = 0.0023148 k( 386) = ( 0.2500000 -0.3367877 0.1701035), wk = 0.0023148 k( 387) = ( -0.4166667 -0.0481125 0.2721655), wk = 0.0023148 k( 388) = ( 0.2500000 -0.3367877 0.2721655), wk = 0.0023148 k( 389) = ( -0.4166667 -0.0481125 -0.8505173), wk = 0.0023148 k( 390) = ( 0.2500000 -0.3367877 -0.8505173), wk = 0.0023148 k( 391) = ( -0.4166667 -0.0481125 -0.7484552), wk = 0.0023148 k( 392) = ( 0.2500000 -0.3367877 -0.7484552), wk = 0.0023148 k( 393) = ( -0.4166667 -0.0481125 -0.6463931), wk = 0.0023148 k( 394) = ( 0.2500000 -0.3367877 -0.6463931), wk = 0.0023148 k( 395) = ( -0.4166667 -0.0481125 -0.5443311), wk = 0.0023148 k( 396) = ( 0.2500000 -0.3367877 -0.5443311), wk = 0.0023148 k( 397) = ( -0.4166667 -0.0481125 -0.4422690), wk = 0.0023148 k( 398) = ( 0.2500000 -0.3367877 -0.4422690), wk = 0.0023148 k( 399) = ( -0.4166667 -0.0481125 -0.3402069), wk = 0.0023148 k( 400) = ( 0.2500000 -0.3367877 -0.3402069), wk = 0.0023148 k( 401) = ( 0.5000000 0.4811252 0.1360828), wk = 0.0023148 k( 402) = ( -0.6666667 0.1924501 0.1360828), wk = 0.0023148 k( 403) = ( 0.5000000 0.4811252 0.2381448), wk = 0.0023148 k( 404) = ( -0.6666667 0.1924501 0.2381448), wk = 0.0023148 k( 405) = ( 0.5000000 0.4811252 0.3402069), wk = 0.0023148 k( 406) = ( -0.6666667 0.1924501 0.3402069), wk = 0.0023148 k( 407) = ( 0.5000000 0.4811252 0.4422690), wk = 0.0023148 k( 408) = ( -0.6666667 0.1924501 0.4422690), wk = 0.0023148 k( 409) = ( 0.5000000 0.4811252 0.5443311), wk = 0.0023148 k( 410) = ( -0.6666667 0.1924501 0.5443311), wk = 0.0023148 k( 411) = ( 0.5000000 0.4811252 0.6463931), wk = 0.0023148 k( 412) = ( -0.6666667 0.1924501 0.6463931), wk = 0.0023148 k( 413) = ( 0.5000000 0.4811252 -0.4762897), wk = 0.0023148 k( 414) = ( -0.6666667 0.1924501 -0.4762897), wk = 0.0023148 k( 415) = ( 0.5000000 0.4811252 -0.3742276), wk = 0.0023148 k( 416) = ( -0.6666667 0.1924501 -0.3742276), wk = 0.0023148 k( 417) = ( 0.5000000 0.4811252 -0.2721655), wk = 0.0023148 k( 418) = ( -0.6666667 0.1924501 -0.2721655), wk = 0.0023148 k( 419) = ( 0.5000000 0.4811252 -0.1701035), wk = 0.0023148 k( 420) = ( -0.6666667 0.1924501 -0.1701035), wk = 0.0023148 k( 421) = ( 0.5000000 0.4811252 -0.0680414), wk = 0.0023148 k( 422) = ( -0.6666667 0.1924501 -0.0680414), wk = 0.0023148 k( 423) = ( 0.5000000 0.4811252 0.0340207), wk = 0.0023148 k( 424) = ( -0.6666667 0.1924501 0.0340207), wk = 0.0023148 k( 425) = ( 0.4166667 0.4330127 0.1020621), wk = 0.0023148 k( 426) = ( -0.5833333 0.1443376 0.1020621), wk = 0.0023148 k( 427) = ( 0.4166667 0.4330127 0.2041241), wk = 0.0011574 k( 428) = ( 0.4166667 0.4330127 0.4082483), wk = 0.0023148 k( 429) = ( -0.5833333 0.1443376 0.4082483), wk = 0.0023148 k( 430) = ( 0.4166667 0.4330127 0.5103104), wk = 0.0023148 k( 431) = ( -0.5833333 0.1443376 0.5103104), wk = 0.0023148 k( 432) = ( 0.4166667 0.4330127 0.6123724), wk = 0.0023148 k( 433) = ( -0.5833333 0.1443376 0.6123724), wk = 0.0023148 k( 434) = ( 0.4166667 0.4330127 -0.5103104), wk = 0.0023148 k( 435) = ( -0.5833333 0.1443376 -0.5103104), wk = 0.0023148 k( 436) = ( 0.4166667 0.4330127 -0.4082483), wk = 0.0011574 k( 437) = ( 0.5000000 0.5773503 0.1020621), wk = 0.0023148 k( 438) = ( -0.7500000 0.1443376 0.1020621), wk = 0.0023148 k( 439) = ( 0.5000000 0.5773503 0.2041241), wk = 0.0023148 k( 440) = ( -0.7500000 0.1443376 0.2041241), wk = 0.0023148 k( 441) = ( 0.5000000 0.5773503 0.3061862), wk = 0.0023148 k( 442) = ( -0.7500000 0.1443376 0.3061862), wk = 0.0023148 k( 443) = ( -0.7500000 0.1443376 0.4082483), wk = 0.0011574 k( 444) = ( 0.5000000 0.5773503 -0.4082483), wk = 0.0023148 k( 445) = ( -0.7500000 0.1443376 -0.4082483), wk = 0.0023148 k( 446) = ( 0.5000000 0.5773503 -0.3061862), wk = 0.0023148 k( 447) = ( -0.7500000 0.1443376 -0.3061862), wk = 0.0023148 k( 448) = ( -0.7500000 0.1443376 -0.2041241), wk = 0.0011574 k( 449) = ( 0.4166667 0.5292377 0.0680414), wk = 0.0023148 k( 450) = ( -0.6666667 0.0962250 0.0680414), wk = 0.0023148 k( 451) = ( 0.4166667 0.5292377 0.1701035), wk = 0.0023148 k( 452) = ( -0.6666667 0.0962250 0.1701035), wk = 0.0023148 k( 453) = ( 0.4166667 0.5292377 0.2721655), wk = 0.0023148 k( 454) = ( -0.6666667 0.0962250 0.2721655), wk = 0.0023148 k( 455) = ( 0.4166667 0.5292377 0.3742276), wk = 0.0023148 k( 456) = ( -0.6666667 0.0962250 0.3742276), wk = 0.0023148 k( 457) = ( 0.4166667 0.5292377 0.4762897), wk = 0.0023148 k( 458) = ( -0.6666667 0.0962250 0.4762897), wk = 0.0023148 k( 459) = ( 0.4166667 0.5292377 0.5783517), wk = 0.0023148 k( 460) = ( -0.6666667 0.0962250 0.5783517), wk = 0.0023148 k( 461) = ( 0.4166667 0.5292377 -0.5443311), wk = 0.0023148 k( 462) = ( -0.6666667 0.0962250 -0.5443311), wk = 0.0023148 k( 463) = ( 0.4166667 0.5292377 -0.4422690), wk = 0.0023148 k( 464) = ( -0.6666667 0.0962250 -0.4422690), wk = 0.0023148 k( 465) = ( 0.4166667 0.5292377 -0.3402069), wk = 0.0023148 k( 466) = ( -0.6666667 0.0962250 -0.3402069), wk = 0.0023148 k( 467) = ( 0.4166667 0.5292377 -0.2381448), wk = 0.0023148 k( 468) = ( -0.6666667 0.0962250 -0.2381448), wk = 0.0023148 k( 469) = ( 0.4166667 0.5292377 -0.1360828), wk = 0.0023148 k( 470) = ( -0.6666667 0.0962250 -0.1360828), wk = 0.0023148 k( 471) = ( 0.4166667 0.5292377 -0.0340207), wk = 0.0023148 k( 472) = ( -0.6666667 0.0962250 -0.0340207), wk = 0.0023148 k( 473) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0023148 k( 474) = ( 0.3333333 0.5773503 0.1020621), wk = 0.0023148 k( 475) = ( -0.6666667 0.0000000 0.1020621), wk = 0.0023148 k( 476) = ( 0.3333333 0.5773503 0.2041241), wk = 0.0011574 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 0.0833333 -0.5000000), wk = 0.0023148 k( 15) = ( 0.0000000 0.0833333 -0.4166667), wk = 0.0023148 k( 16) = ( 0.0000000 0.0833333 -0.3333333), wk = 0.0023148 k( 17) = ( 0.0000000 0.0833333 -0.2500000), wk = 0.0023148 k( 18) = ( 0.0000000 0.0833333 -0.1666667), wk = 0.0023148 k( 19) = ( 0.0000000 0.0833333 -0.0833333), wk = 0.0023148 k( 20) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0023148 k( 21) = ( 0.0000000 0.1666667 0.0833333), wk = 0.0023148 k( 22) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0023148 k( 23) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0023148 k( 24) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0023148 k( 25) = ( 0.0000000 0.1666667 0.4166667), wk = 0.0023148 k( 26) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0023148 k( 27) = ( 0.0000000 0.1666667 -0.4166667), wk = 0.0023148 k( 28) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0023148 k( 29) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0023148 k( 30) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0023148 k( 31) = ( 0.0000000 0.1666667 -0.0833333), wk = 0.0023148 k( 32) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0023148 k( 33) = ( 0.0000000 0.2500000 0.0833333), wk = 0.0023148 k( 34) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0023148 k( 35) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0023148 k( 36) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0023148 k( 37) = ( 0.0000000 0.2500000 0.4166667), wk = 0.0023148 k( 38) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0023148 k( 39) = ( 0.0000000 0.2500000 -0.4166667), wk = 0.0023148 k( 40) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0023148 k( 41) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0023148 k( 42) = ( 0.0000000 0.2500000 -0.1666667), wk = 0.0023148 k( 43) = ( 0.0000000 0.2500000 -0.0833333), wk = 0.0023148 k( 44) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0023148 k( 45) = ( 0.0000000 0.3333333 0.0833333), wk = 0.0023148 k( 46) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0023148 k( 47) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0023148 k( 48) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0023148 k( 49) = ( 0.0000000 0.3333333 0.4166667), wk = 0.0023148 k( 50) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0023148 k( 51) = ( 0.0000000 0.3333333 -0.4166667), wk = 0.0023148 k( 52) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0023148 k( 53) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0023148 k( 54) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0023148 k( 55) = ( 0.0000000 0.3333333 -0.0833333), wk = 0.0023148 k( 56) = ( 0.0000000 0.4166667 0.0000000), wk = 0.0023148 k( 57) = ( 0.0000000 0.4166667 0.0833333), wk = 0.0023148 k( 58) = ( 0.0000000 0.4166667 0.1666667), wk = 0.0023148 k( 59) = ( 0.0000000 0.4166667 0.2500000), wk = 0.0023148 k( 60) = ( 0.0000000 0.4166667 0.3333333), wk = 0.0023148 k( 61) = ( 0.0000000 0.4166667 0.4166667), wk = 0.0023148 k( 62) = ( 0.0000000 0.4166667 -0.5000000), wk = 0.0023148 k( 63) = ( 0.0000000 0.4166667 -0.4166667), wk = 0.0023148 k( 64) = ( 0.0000000 0.4166667 -0.3333333), wk = 0.0023148 k( 65) = ( 0.0000000 0.4166667 -0.2500000), wk = 0.0023148 k( 66) = ( 0.0000000 0.4166667 -0.1666667), wk = 0.0023148 k( 67) = ( 0.0000000 0.4166667 -0.0833333), wk = 0.0023148 k( 68) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0011574 k( 69) = ( 0.0000000 -0.5000000 0.0833333), wk = 0.0023148 k( 70) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0023148 k( 71) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0023148 k( 72) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0023148 k( 73) = ( 0.0000000 -0.5000000 0.4166667), wk = 0.0023148 k( 74) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0011574 k( 75) = ( 0.0833333 0.1666667 -0.0000000), wk = 0.0023148 k( 76) = ( 0.0833333 0.1666667 0.0833333), wk = 0.0023148 k( 77) = ( 0.0833333 0.1666667 0.2500000), wk = 0.0023148 k( 78) = ( 0.0833333 0.1666667 0.3333333), wk = 0.0023148 k( 79) = ( 0.0833333 0.1666667 0.4166667), wk = 0.0023148 k( 80) = ( 0.0833333 0.1666667 -0.5000000), wk = 0.0023148 k( 81) = ( 0.0833333 0.1666667 -0.4166667), wk = 0.0023148 k( 82) = ( 0.0833333 0.2500000 -0.0000000), wk = 0.0023148 k( 83) = ( 0.0833333 0.2500000 0.0833333), wk = 0.0023148 k( 84) = ( 0.0833333 0.2500000 0.1666667), wk = 0.0023148 k( 85) = ( 0.0833333 0.2500000 0.2500000), wk = 0.0023148 k( 86) = ( 0.0833333 0.2500000 0.3333333), wk = 0.0023148 k( 87) = ( 0.0833333 0.2500000 0.4166667), wk = 0.0023148 k( 88) = ( 0.0833333 0.2500000 -0.5000000), wk = 0.0023148 k( 89) = ( 0.0833333 0.2500000 -0.4166667), wk = 0.0023148 k( 90) = ( 0.0833333 0.2500000 -0.3333333), wk = 0.0023148 k( 91) = ( 0.0833333 0.2500000 -0.2500000), wk = 0.0023148 k( 92) = ( 0.0833333 0.2500000 -0.1666667), wk = 0.0023148 k( 93) = ( 0.0833333 0.2500000 -0.0833333), wk = 0.0023148 k( 94) = ( 0.0833333 0.3333333 0.0000000), wk = 0.0023148 k( 95) = ( 0.0833333 0.3333333 0.0833333), wk = 0.0023148 k( 96) = ( 0.0833333 0.3333333 0.1666667), wk = 0.0023148 k( 97) = ( 0.0833333 0.3333333 0.2500000), 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 0.3333333 -0.3333333), wk = 0.0023148 k( 103) = ( 0.0833333 0.3333333 -0.2500000), wk = 0.0023148 k( 104) = ( 0.0833333 0.3333333 -0.1666667), wk = 0.0023148 k( 105) = ( 0.0833333 0.3333333 -0.0833333), wk = 0.0023148 k( 106) = ( 0.0833333 0.4166667 0.0000000), wk = 0.0023148 k( 107) = ( 0.0833333 0.4166667 0.0833333), wk = 0.0023148 k( 108) = ( 0.0833333 0.4166667 0.1666667), wk = 0.0023148 k( 109) = ( 0.0833333 0.4166667 0.2500000), wk = 0.0023148 k( 110) = ( 0.0833333 0.4166667 0.3333333), wk = 0.0023148 k( 111) = ( 0.0833333 0.4166667 0.4166667), wk = 0.0023148 k( 112) = ( 0.0833333 0.4166667 -0.5000000), wk = 0.0023148 k( 113) = ( 0.0833333 0.4166667 -0.4166667), wk = 0.0023148 k( 114) = ( 0.0833333 0.4166667 -0.3333333), wk = 0.0023148 k( 115) = ( 0.0833333 0.4166667 -0.2500000), wk = 0.0023148 k( 116) = ( 0.0833333 0.4166667 -0.1666667), wk = 0.0023148 k( 117) = ( 0.0833333 0.4166667 -0.0833333), wk = 0.0023148 k( 118) = ( 0.0833333 -0.5000000 0.0000000), wk = 0.0023148 k( 119) = ( 0.0833333 -0.5000000 0.0833333), wk = 0.0023148 k( 120) = ( 0.0833333 -0.5000000 0.1666667), wk = 0.0023148 k( 121) = ( 0.0833333 -0.5000000 0.2500000), wk = 0.0023148 k( 122) = ( 0.0833333 -0.5000000 0.3333333), wk = 0.0023148 k( 123) = ( 0.0833333 -0.5000000 0.4166667), wk = 0.0023148 k( 124) = ( 0.0833333 -0.5000000 -0.5000000), wk = 0.0023148 k( 125) = ( 0.0833333 -0.5000000 -0.4166667), wk = 0.0023148 k( 126) = ( 0.0833333 -0.5000000 -0.3333333), wk = 0.0023148 k( 127) = ( 0.0833333 -0.5000000 -0.2500000), wk = 0.0023148 k( 128) = ( 0.0833333 -0.5000000 -0.1666667), wk = 0.0023148 k( 129) = ( 0.0833333 -0.5000000 -0.0833333), wk = 0.0023148 k( 130) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0023148 k( 131) = ( 0.1666667 0.3333333 0.0833333), wk = 0.0023148 k( 132) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0023148 k( 133) = ( 0.1666667 0.3333333 0.4166667), wk = 0.0023148 k( 134) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0023148 k( 135) = ( 0.1666667 0.3333333 -0.4166667), wk = 0.0023148 k( 136) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0023148 k( 137) = ( 0.1666667 0.4166667 0.0000000), wk = 0.0023148 k( 138) = ( 0.1666667 0.4166667 0.0833333), wk = 0.0023148 k( 139) = ( 0.1666667 0.4166667 0.1666667), wk = 0.0023148 k( 140) = ( 0.1666667 0.4166667 0.2500000), wk = 0.0023148 k( 141) = ( 0.1666667 0.4166667 0.3333333), wk = 0.0023148 k( 142) = ( 0.1666667 0.4166667 0.4166667), wk = 0.0023148 k( 143) = ( 0.1666667 0.4166667 -0.5000000), wk = 0.0023148 k( 144) = ( 0.1666667 0.4166667 -0.4166667), wk = 0.0023148 k( 145) = ( 0.1666667 0.4166667 -0.3333333), wk = 0.0023148 k( 146) = ( 0.1666667 0.4166667 -0.2500000), wk = 0.0023148 k( 147) = ( 0.1666667 0.4166667 -0.1666667), wk = 0.0023148 k( 148) = ( 0.1666667 0.4166667 -0.0833333), wk = 0.0023148 k( 149) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0023148 k( 150) = ( 0.1666667 -0.5000000 0.0833333), wk = 0.0023148 k( 151) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0023148 k( 152) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0023148 k( 153) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0023148 k( 154) = ( 0.1666667 -0.5000000 0.4166667), wk = 0.0023148 k( 155) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0023148 k( 156) = ( 0.1666667 -0.5000000 -0.4166667), wk = 0.0023148 k( 157) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0023148 k( 158) = ( 0.1666667 -0.5000000 -0.2500000), wk = 0.0023148 k( 159) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0023148 k( 160) = ( 0.1666667 -0.5000000 -0.0833333), wk = 0.0023148 k( 161) = ( 0.1666667 -0.4166667 -0.0000000), wk = 0.0023148 k( 162) = ( 0.1666667 -0.4166667 0.0833333), wk = 0.0023148 k( 163) = ( 0.1666667 -0.4166667 0.2500000), wk = 0.0023148 k( 164) = ( 0.1666667 -0.4166667 0.3333333), wk = 0.0023148 k( 165) = ( 0.1666667 -0.4166667 0.4166667), wk = 0.0023148 k( 166) = ( 0.1666667 -0.4166667 -0.5000000), wk = 0.0023148 k( 167) = ( 0.1666667 -0.4166667 -0.4166667), wk = 0.0023148 k( 168) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0023148 k( 169) = ( 0.2500000 -0.5000000 0.0833333), wk = 0.0023148 k( 170) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0023148 k( 171) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0023148 k( 172) = ( 0.2500000 -0.5000000 -0.4166667), wk = 0.0023148 k( 173) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0023148 k( 174) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0023148 k( 175) = ( 0.2500000 -0.4166667 -0.0000000), wk = 0.0023148 k( 176) = ( 0.2500000 -0.4166667 0.0833333), wk = 0.0023148 k( 177) = ( 0.2500000 -0.4166667 0.1666667), wk = 0.0023148 k( 178) = ( 0.2500000 -0.4166667 0.2500000), wk = 0.0023148 k( 179) = ( 0.2500000 -0.4166667 0.3333333), wk = 0.0023148 k( 180) = ( 0.2500000 -0.4166667 0.4166667), wk = 0.0023148 k( 181) = ( 0.2500000 -0.4166667 -0.5000000), wk = 0.0023148 k( 182) = ( 0.2500000 -0.4166667 -0.4166667), wk = 0.0023148 k( 183) = ( 0.2500000 -0.4166667 -0.3333333), wk = 0.0023148 k( 184) = ( 0.2500000 -0.4166667 -0.2500000), wk = 0.0023148 k( 185) = ( 0.2500000 -0.4166667 -0.1666667), wk = 0.0023148 k( 186) = ( 0.2500000 -0.4166667 -0.0833333), wk = 0.0023148 k( 187) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0011574 k( 188) = ( 0.3333333 -0.3333333 0.0833333), wk = 0.0023148 k( 189) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0023148 k( 190) = ( -0.0833333 -0.0833333 -0.0833333), wk = 0.0011574 k( 191) = ( -0.0833333 -0.0833333 -0.0000000), wk = 0.0011574 k( 192) = ( -0.0833333 -0.0833333 0.0833333), wk = 0.0011574 k( 193) = ( -0.0833333 -0.0833333 0.1666667), wk = 0.0011574 k( 194) = ( -0.0833333 -0.0833333 0.2500000), wk = 0.0011574 k( 195) = ( -0.0833333 -0.0833333 0.3333333), wk = 0.0011574 k( 196) = ( -0.0833333 -0.0833333 -0.5833333), wk = 0.0011574 k( 197) = ( -0.0833333 -0.0833333 -0.5000000), wk = 0.0011574 k( 198) = ( -0.0833333 -0.0833333 -0.4166667), wk = 0.0011574 k( 199) = ( -0.0833333 -0.0833333 -0.3333333), wk = 0.0011574 k( 200) = ( -0.0833333 -0.0833333 -0.2500000), wk = 0.0011574 k( 201) = ( -0.0833333 -0.0833333 -0.1666667), wk = 0.0011574 k( 202) = ( -0.1666667 -0.1666667 -0.1666667), wk = 0.0011574 k( 203) = ( -0.1666667 -0.1666667 -0.0833333), wk = 0.0011574 k( 204) = ( -0.1666667 -0.1666667 -0.0000000), wk = 0.0011574 k( 205) = ( -0.1666667 -0.1666667 0.0833333), wk = 0.0011574 k( 206) = ( -0.1666667 -0.1666667 0.1666667), wk = 0.0011574 k( 207) = ( -0.1666667 -0.1666667 0.2500000), wk = 0.0011574 k( 208) = ( -0.1666667 -0.1666667 -0.6666667), wk = 0.0011574 k( 209) = ( -0.1666667 -0.1666667 -0.5833333), wk = 0.0011574 k( 210) = ( -0.1666667 -0.1666667 -0.5000000), wk = 0.0011574 k( 211) = ( -0.1666667 -0.1666667 -0.4166667), wk = 0.0011574 k( 212) = ( -0.1666667 -0.1666667 -0.3333333), wk = 0.0011574 k( 213) = ( -0.1666667 -0.1666667 -0.2500000), wk = 0.0011574 k( 214) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0011574 k( 215) = ( -0.2500000 -0.2500000 -0.1666667), wk = 0.0011574 k( 216) = ( -0.2500000 -0.2500000 -0.0833333), wk = 0.0011574 k( 217) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0011574 k( 218) = ( -0.2500000 -0.2500000 0.0833333), wk = 0.0011574 k( 219) = ( -0.2500000 -0.2500000 0.1666667), wk = 0.0011574 k( 220) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.0011574 k( 221) = ( -0.2500000 -0.2500000 -0.6666667), wk = 0.0011574 k( 222) = ( -0.2500000 -0.2500000 -0.5833333), wk = 0.0011574 k( 223) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0011574 k( 224) = ( -0.2500000 -0.2500000 -0.4166667), wk = 0.0011574 k( 225) = ( -0.2500000 -0.2500000 -0.3333333), wk = 0.0011574 k( 226) = ( -0.3333333 -0.3333333 -0.3333333), wk = 0.0011574 k( 227) = ( -0.3333333 -0.3333333 -0.2500000), wk = 0.0011574 k( 228) = ( -0.3333333 -0.3333333 -0.1666667), wk = 0.0011574 k( 229) = ( -0.3333333 -0.3333333 -0.0833333), wk = 0.0011574 k( 230) = ( -0.3333333 -0.3333333 -0.0000000), wk = 0.0011574 k( 231) = ( -0.3333333 -0.3333333 0.0833333), wk = 0.0011574 k( 232) = ( -0.3333333 -0.3333333 -0.8333333), wk = 0.0011574 k( 233) = ( -0.3333333 -0.3333333 -0.7500000), wk = 0.0011574 k( 234) = ( -0.3333333 -0.3333333 -0.6666667), wk = 0.0011574 k( 235) = ( -0.3333333 -0.3333333 -0.5833333), wk = 0.0011574 k( 236) = ( -0.3333333 -0.3333333 -0.5000000), wk = 0.0011574 k( 237) = ( -0.3333333 -0.3333333 -0.4166667), wk = 0.0011574 k( 238) = ( -0.4166667 -0.4166667 -0.4166667), wk = 0.0011574 k( 239) = ( -0.4166667 -0.4166667 -0.3333333), wk = 0.0011574 k( 240) = ( -0.4166667 -0.4166667 -0.2500000), wk = 0.0011574 k( 241) = ( -0.4166667 -0.4166667 -0.1666667), wk = 0.0011574 k( 242) = ( -0.4166667 -0.4166667 -0.0833333), wk = 0.0011574 k( 243) = ( -0.4166667 -0.4166667 -0.0000000), wk = 0.0011574 k( 244) = ( -0.4166667 -0.4166667 -0.9166667), wk = 0.0011574 k( 245) = ( -0.4166667 -0.4166667 -0.8333333), wk = 0.0011574 k( 246) = ( -0.4166667 -0.4166667 -0.7500000), wk = 0.0011574 k( 247) = ( -0.4166667 -0.4166667 -0.6666667), wk = 0.0011574 k( 248) = ( -0.4166667 -0.4166667 -0.5833333), wk = 0.0011574 k( 249) = ( -0.4166667 -0.4166667 -0.5000000), wk = 0.0011574 k( 250) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0005787 k( 251) = ( 0.5000000 0.5000000 0.5833333), wk = 0.0011574 k( 252) = ( 0.5000000 0.5000000 0.6666667), wk = 0.0011574 k( 253) = ( 0.5000000 0.5000000 0.7500000), wk = 0.0011574 k( 254) = ( 0.5000000 0.5000000 0.8333333), wk = 0.0011574 k( 255) = ( 0.5000000 0.5000000 0.9166667), wk = 0.0011574 k( 256) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0005787 k( 257) = ( -0.1666667 -0.0833333 -0.1666667), wk = 0.0023148 k( 258) = ( 0.0833333 -0.0833333 -0.0833333), wk = 0.0023148 k( 259) = ( 0.0833333 -0.0833333 0.0000000), wk = 0.0011574 k( 260) = ( -0.1666667 -0.0833333 0.0833333), wk = 0.0023148 k( 261) = ( 0.0833333 -0.0833333 0.1666667), wk = 0.0023148 k( 262) = ( -0.1666667 -0.0833333 0.1666667), wk = 0.0023148 k( 263) = ( 0.0833333 -0.0833333 0.2500000), wk = 0.0023148 k( 264) = ( -0.1666667 -0.0833333 0.2500000), wk = 0.0023148 k( 265) = ( 0.0833333 -0.0833333 0.3333333), wk = 0.0023148 k( 266) = ( -0.1666667 -0.0833333 -0.6666667), wk = 0.0023148 k( 267) = ( 0.0833333 -0.0833333 -0.5833333), wk = 0.0023148 k( 268) = ( 0.0833333 -0.0833333 -0.5000000), wk = 0.0011574 k( 269) = ( -0.2500000 -0.1666667 -0.2500000), wk = 0.0023148 k( 270) = ( 0.1666667 -0.0833333 -0.0833333), wk = 0.0023148 k( 271) = ( -0.2500000 -0.1666667 -0.1666667), wk = 0.0023148 k( 272) = ( 0.1666667 -0.0833333 0.0000000), wk = 0.0023148 k( 273) = ( -0.2500000 -0.1666667 -0.0833333), wk = 0.0023148 k( 274) = ( 0.1666667 -0.0833333 0.0833333), wk = 0.0023148 k( 275) = ( -0.2500000 -0.1666667 -0.0000000), wk = 0.0023148 k( 276) = ( 0.1666667 -0.0833333 0.1666667), wk = 0.0023148 k( 277) = ( -0.2500000 -0.1666667 0.0833333), wk = 0.0023148 k( 278) = ( 0.1666667 -0.0833333 0.2500000), wk = 0.0023148 k( 279) = ( -0.2500000 -0.1666667 0.1666667), wk = 0.0023148 k( 280) = ( 0.1666667 -0.0833333 0.3333333), wk = 0.0023148 k( 281) = ( -0.2500000 -0.1666667 -0.7500000), wk = 0.0023148 k( 282) = ( 0.1666667 -0.0833333 -0.5833333), wk = 0.0023148 k( 283) = ( -0.2500000 -0.1666667 -0.6666667), wk = 0.0023148 k( 284) = ( 0.1666667 -0.0833333 -0.5000000), wk = 0.0023148 k( 285) = ( -0.2500000 -0.1666667 -0.5833333), wk = 0.0023148 k( 286) = ( 0.1666667 -0.0833333 -0.4166667), wk = 0.0023148 k( 287) = ( -0.2500000 -0.1666667 -0.5000000), wk = 0.0023148 k( 288) = ( 0.1666667 -0.0833333 -0.3333333), wk = 0.0023148 k( 289) = ( -0.2500000 -0.1666667 -0.4166667), wk = 0.0023148 k( 290) = ( 0.1666667 -0.0833333 -0.2500000), wk = 0.0023148 k( 291) = ( -0.2500000 -0.1666667 -0.3333333), wk = 0.0023148 k( 292) = ( 0.1666667 -0.0833333 -0.1666667), wk = 0.0023148 k( 293) = ( -0.3333333 -0.2500000 -0.3333333), wk = 0.0023148 k( 294) = ( 0.2500000 -0.0833333 -0.0833333), wk = 0.0023148 k( 295) = ( -0.3333333 -0.2500000 -0.2500000), wk = 0.0023148 k( 296) = ( 0.2500000 -0.0833333 -0.0000000), wk = 0.0023148 k( 297) = ( -0.3333333 -0.2500000 -0.1666667), wk = 0.0023148 k( 298) = ( 0.2500000 -0.0833333 0.0833333), wk = 0.0023148 k( 299) = ( -0.3333333 -0.2500000 -0.0833333), wk = 0.0023148 k( 300) = ( 0.2500000 -0.0833333 0.1666667), wk = 0.0023148 k( 301) = ( -0.3333333 -0.2500000 -0.0000000), wk = 0.0023148 k( 302) = ( 0.2500000 -0.0833333 0.2500000), wk = 0.0023148 k( 303) = ( -0.3333333 -0.2500000 0.0833333), wk = 0.0023148 k( 304) = ( 0.2500000 -0.0833333 0.3333333), wk = 0.0023148 k( 305) = ( -0.3333333 -0.2500000 -0.8333333), wk = 0.0023148 k( 306) = ( 0.2500000 -0.0833333 -0.5833333), wk = 0.0023148 k( 307) = ( -0.3333333 -0.2500000 -0.7500000), wk = 0.0023148 k( 308) = ( 0.2500000 -0.0833333 -0.5000000), wk = 0.0023148 k( 309) = ( -0.3333333 -0.2500000 -0.6666667), wk = 0.0023148 k( 310) = ( 0.2500000 -0.0833333 -0.4166667), wk = 0.0023148 k( 311) = ( -0.3333333 -0.2500000 -0.5833333), wk = 0.0023148 k( 312) = ( 0.2500000 -0.0833333 -0.3333333), wk = 0.0023148 k( 313) = ( -0.3333333 -0.2500000 -0.5000000), wk = 0.0023148 k( 314) = ( 0.2500000 -0.0833333 -0.2500000), wk = 0.0023148 k( 315) = ( -0.3333333 -0.2500000 -0.4166667), wk = 0.0023148 k( 316) = ( 0.2500000 -0.0833333 -0.1666667), wk = 0.0023148 k( 317) = ( -0.4166667 -0.3333333 -0.4166667), wk = 0.0023148 k( 318) = ( 0.3333333 -0.0833333 -0.0833333), wk = 0.0023148 k( 319) = ( -0.4166667 -0.3333333 -0.3333333), wk = 0.0023148 k( 320) = ( 0.3333333 -0.0833333 0.0000000), wk = 0.0023148 k( 321) = ( -0.4166667 -0.3333333 -0.2500000), wk = 0.0023148 k( 322) = ( 0.3333333 -0.0833333 0.0833333), wk = 0.0023148 k( 323) = ( -0.4166667 -0.3333333 -0.1666667), wk = 0.0023148 k( 324) = ( 0.3333333 -0.0833333 0.1666667), wk = 0.0023148 k( 325) = ( -0.4166667 -0.3333333 -0.0833333), wk = 0.0023148 k( 326) = ( 0.3333333 -0.0833333 0.2500000), wk = 0.0023148 k( 327) = ( -0.4166667 -0.3333333 -0.0000000), wk = 0.0023148 k( 328) = ( 0.3333333 -0.0833333 0.3333333), wk = 0.0023148 k( 329) = ( -0.4166667 -0.3333333 -0.9166667), wk = 0.0023148 k( 330) = ( 0.3333333 -0.0833333 -0.5833333), wk = 0.0023148 k( 331) = ( -0.4166667 -0.3333333 -0.8333333), wk = 0.0023148 k( 332) = ( 0.3333333 -0.0833333 -0.5000000), wk = 0.0023148 k( 333) = ( -0.4166667 -0.3333333 -0.7500000), wk = 0.0023148 k( 334) = ( 0.3333333 -0.0833333 -0.4166667), wk = 0.0023148 k( 335) = ( -0.4166667 -0.3333333 -0.6666667), wk = 0.0023148 k( 336) = ( 0.3333333 -0.0833333 -0.3333333), wk = 0.0023148 k( 337) = ( -0.4166667 -0.3333333 -0.5833333), wk = 0.0023148 k( 338) = ( 0.3333333 -0.0833333 -0.2500000), wk = 0.0023148 k( 339) = ( -0.4166667 -0.3333333 -0.5000000), wk = 0.0023148 k( 340) = ( 0.3333333 -0.0833333 -0.1666667), wk = 0.0023148 k( 341) = ( 0.5000000 0.5833333 0.5000000), wk = 0.0023148 k( 342) = ( -0.5833333 -0.0833333 -0.0833333), wk = 0.0023148 k( 343) = ( 0.5000000 0.5833333 0.5833333), wk = 0.0023148 k( 344) = ( -0.5833333 -0.0833333 0.0000000), wk = 0.0023148 k( 345) = ( 0.5000000 0.5833333 0.6666667), wk = 0.0023148 k( 346) = ( -0.5833333 -0.0833333 0.0833333), wk = 0.0023148 k( 347) = ( 0.5000000 0.5833333 0.7500000), wk = 0.0023148 k( 348) = ( -0.5833333 -0.0833333 0.1666667), wk = 0.0023148 k( 349) = ( 0.5000000 0.5833333 0.8333333), wk = 0.0023148 k( 350) = ( -0.5833333 -0.0833333 0.2500000), wk = 0.0023148 k( 351) = ( 0.5000000 0.5833333 0.9166667), wk = 0.0023148 k( 352) = ( -0.5833333 -0.0833333 0.3333333), wk = 0.0023148 k( 353) = ( 0.5000000 0.5833333 0.0000000), wk = 0.0023148 k( 354) = ( -0.5833333 -0.0833333 -0.5833333), wk = 0.0023148 k( 355) = ( 0.5000000 0.5833333 0.0833333), wk = 0.0023148 k( 356) = ( -0.5833333 -0.0833333 -0.5000000), wk = 0.0023148 k( 357) = ( 0.5000000 0.5833333 0.1666667), wk = 0.0023148 k( 358) = ( -0.5833333 -0.0833333 -0.4166667), wk = 0.0023148 k( 359) = ( 0.5000000 0.5833333 0.2500000), wk = 0.0023148 k( 360) = ( -0.5833333 -0.0833333 -0.3333333), wk = 0.0023148 k( 361) = ( 0.5000000 0.5833333 0.3333333), wk = 0.0023148 k( 362) = ( -0.5833333 -0.0833333 -0.2500000), wk = 0.0023148 k( 363) = ( 0.5000000 0.5833333 0.4166667), wk = 0.0023148 k( 364) = ( -0.5833333 -0.0833333 -0.1666667), wk = 0.0023148 k( 365) = ( -0.3333333 -0.1666667 -0.3333333), wk = 0.0023148 k( 366) = ( 0.1666667 -0.1666667 -0.1666667), wk = 0.0023148 k( 367) = ( -0.3333333 -0.1666667 -0.2500000), wk = 0.0023148 k( 368) = ( 0.1666667 -0.1666667 -0.0833333), wk = 0.0023148 k( 369) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0011574 k( 370) = ( -0.3333333 -0.1666667 0.0833333), wk = 0.0023148 k( 371) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0023148 k( 372) = ( -0.3333333 -0.1666667 -0.8333333), wk = 0.0023148 k( 373) = ( 0.1666667 -0.1666667 -0.6666667), wk = 0.0023148 k( 374) = ( -0.3333333 -0.1666667 -0.7500000), wk = 0.0023148 k( 375) = ( 0.1666667 -0.1666667 -0.5833333), wk = 0.0023148 k( 376) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0011574 k( 377) = ( -0.4166667 -0.2500000 -0.4166667), wk = 0.0023148 k( 378) = ( 0.2500000 -0.1666667 -0.1666667), wk = 0.0023148 k( 379) = ( -0.4166667 -0.2500000 -0.3333333), wk = 0.0023148 k( 380) = ( 0.2500000 -0.1666667 -0.0833333), wk = 0.0023148 k( 381) = ( -0.4166667 -0.2500000 -0.2500000), wk = 0.0023148 k( 382) = ( 0.2500000 -0.1666667 0.0000000), wk = 0.0023148 k( 383) = ( -0.4166667 -0.2500000 -0.1666667), wk = 0.0023148 k( 384) = ( 0.2500000 -0.1666667 0.0833333), wk = 0.0023148 k( 385) = ( -0.4166667 -0.2500000 -0.0833333), wk = 0.0023148 k( 386) = ( 0.2500000 -0.1666667 0.1666667), wk = 0.0023148 k( 387) = ( -0.4166667 -0.2500000 -0.0000000), wk = 0.0023148 k( 388) = ( 0.2500000 -0.1666667 0.2500000), wk = 0.0023148 k( 389) = ( -0.4166667 -0.2500000 -0.9166667), wk = 0.0023148 k( 390) = ( 0.2500000 -0.1666667 -0.6666667), wk = 0.0023148 k( 391) = ( -0.4166667 -0.2500000 -0.8333333), wk = 0.0023148 k( 392) = ( 0.2500000 -0.1666667 -0.5833333), wk = 0.0023148 k( 393) = ( -0.4166667 -0.2500000 -0.7500000), wk = 0.0023148 k( 394) = ( 0.2500000 -0.1666667 -0.5000000), wk = 0.0023148 k( 395) = ( -0.4166667 -0.2500000 -0.6666667), wk = 0.0023148 k( 396) = ( 0.2500000 -0.1666667 -0.4166667), wk = 0.0023148 k( 397) = ( -0.4166667 -0.2500000 -0.5833333), wk = 0.0023148 k( 398) = ( 0.2500000 -0.1666667 -0.3333333), wk = 0.0023148 k( 399) = ( -0.4166667 -0.2500000 -0.5000000), wk = 0.0023148 k( 400) = ( 0.2500000 -0.1666667 -0.2500000), wk = 0.0023148 k( 401) = ( 0.5000000 0.6666667 0.5000000), wk = 0.0023148 k( 402) = ( -0.6666667 -0.1666667 -0.1666667), wk = 0.0023148 k( 403) = ( 0.5000000 0.6666667 0.5833333), wk = 0.0023148 k( 404) = ( -0.6666667 -0.1666667 -0.0833333), wk = 0.0023148 k( 405) = ( 0.5000000 0.6666667 0.6666667), wk = 0.0023148 k( 406) = ( -0.6666667 -0.1666667 -0.0000000), wk = 0.0023148 k( 407) = ( 0.5000000 0.6666667 0.7500000), wk = 0.0023148 k( 408) = ( -0.6666667 -0.1666667 0.0833333), wk = 0.0023148 k( 409) = ( 0.5000000 0.6666667 0.8333333), wk = 0.0023148 k( 410) = ( -0.6666667 -0.1666667 0.1666667), wk = 0.0023148 k( 411) = ( 0.5000000 0.6666667 0.9166667), wk = 0.0023148 k( 412) = ( -0.6666667 -0.1666667 0.2500000), wk = 0.0023148 k( 413) = ( 0.5000000 0.6666667 0.0000000), wk = 0.0023148 k( 414) = ( -0.6666667 -0.1666667 -0.6666667), wk = 0.0023148 k( 415) = ( 0.5000000 0.6666667 0.0833333), wk = 0.0023148 k( 416) = ( -0.6666667 -0.1666667 -0.5833333), wk = 0.0023148 k( 417) = ( 0.5000000 0.6666667 0.1666667), wk = 0.0023148 k( 418) = ( -0.6666667 -0.1666667 -0.5000000), wk = 0.0023148 k( 419) = ( 0.5000000 0.6666667 0.2500000), wk = 0.0023148 k( 420) = ( -0.6666667 -0.1666667 -0.4166667), wk = 0.0023148 k( 421) = ( 0.5000000 0.6666667 0.3333333), wk = 0.0023148 k( 422) = ( -0.6666667 -0.1666667 -0.3333333), wk = 0.0023148 k( 423) = ( 0.5000000 0.6666667 0.4166667), wk = 0.0023148 k( 424) = ( -0.6666667 -0.1666667 -0.2500000), wk = 0.0023148 k( 425) = ( 0.4166667 0.5833333 0.4166667), wk = 0.0023148 k( 426) = ( -0.5833333 -0.1666667 -0.1666667), wk = 0.0023148 k( 427) = ( 0.4166667 0.5833333 0.5000000), wk = 0.0011574 k( 428) = ( 0.4166667 0.5833333 0.6666667), wk = 0.0023148 k( 429) = ( -0.5833333 -0.1666667 0.0833333), wk = 0.0023148 k( 430) = ( 0.4166667 0.5833333 0.7500000), wk = 0.0023148 k( 431) = ( -0.5833333 -0.1666667 0.1666667), wk = 0.0023148 k( 432) = ( 0.4166667 0.5833333 0.8333333), wk = 0.0023148 k( 433) = ( -0.5833333 -0.1666667 0.2500000), wk = 0.0023148 k( 434) = ( 0.4166667 0.5833333 -0.0833333), wk = 0.0023148 k( 435) = ( -0.5833333 -0.1666667 -0.6666667), wk = 0.0023148 k( 436) = ( 0.4166667 0.5833333 0.0000000), wk = 0.0011574 k( 437) = ( 0.5000000 0.7500000 0.5000000), wk = 0.0023148 k( 438) = ( -0.7500000 -0.2500000 -0.2500000), wk = 0.0023148 k( 439) = ( 0.5000000 0.7500000 0.5833333), wk = 0.0023148 k( 440) = ( -0.7500000 -0.2500000 -0.1666667), wk = 0.0023148 k( 441) = ( 0.5000000 0.7500000 0.6666667), wk = 0.0023148 k( 442) = ( -0.7500000 -0.2500000 -0.0833333), wk = 0.0023148 k( 443) = ( -0.7500000 -0.2500000 0.0000000), wk = 0.0011574 k( 444) = ( 0.5000000 0.7500000 0.0833333), wk = 0.0023148 k( 445) = ( -0.7500000 -0.2500000 -0.6666667), wk = 0.0023148 k( 446) = ( 0.5000000 0.7500000 0.1666667), wk = 0.0023148 k( 447) = ( -0.7500000 -0.2500000 -0.5833333), wk = 0.0023148 k( 448) = ( -0.7500000 -0.2500000 -0.5000000), wk = 0.0011574 k( 449) = ( 0.4166667 0.6666667 0.4166667), wk = 0.0023148 k( 450) = ( -0.6666667 -0.2500000 -0.2500000), wk = 0.0023148 k( 451) = ( 0.4166667 0.6666667 0.5000000), wk = 0.0023148 k( 452) = ( -0.6666667 -0.2500000 -0.1666667), wk = 0.0023148 k( 453) = ( 0.4166667 0.6666667 0.5833333), wk = 0.0023148 k( 454) = ( -0.6666667 -0.2500000 -0.0833333), wk = 0.0023148 k( 455) = ( 0.4166667 0.6666667 0.6666667), wk = 0.0023148 k( 456) = ( -0.6666667 -0.2500000 -0.0000000), wk = 0.0023148 k( 457) = ( 0.4166667 0.6666667 0.7500000), wk = 0.0023148 k( 458) = ( -0.6666667 -0.2500000 0.0833333), wk = 0.0023148 k( 459) = ( 0.4166667 0.6666667 0.8333333), wk = 0.0023148 k( 460) = ( -0.6666667 -0.2500000 0.1666667), wk = 0.0023148 k( 461) = ( 0.4166667 0.6666667 -0.0833333), wk = 0.0023148 k( 462) = ( -0.6666667 -0.2500000 -0.7500000), wk = 0.0023148 k( 463) = ( 0.4166667 0.6666667 0.0000000), wk = 0.0023148 k( 464) = ( -0.6666667 -0.2500000 -0.6666667), wk = 0.0023148 k( 465) = ( 0.4166667 0.6666667 0.0833333), wk = 0.0023148 k( 466) = ( -0.6666667 -0.2500000 -0.5833333), wk = 0.0023148 k( 467) = ( 0.4166667 0.6666667 0.1666667), wk = 0.0023148 k( 468) = ( -0.6666667 -0.2500000 -0.5000000), wk = 0.0023148 k( 469) = ( 0.4166667 0.6666667 0.2500000), wk = 0.0023148 k( 470) = ( -0.6666667 -0.2500000 -0.4166667), wk = 0.0023148 k( 471) = ( 0.4166667 0.6666667 0.3333333), wk = 0.0023148 k( 472) = ( -0.6666667 -0.2500000 -0.3333333), wk = 0.0023148 k( 473) = ( 0.3333333 0.6666667 0.3333333), wk = 0.0023148 k( 474) = ( 0.3333333 0.6666667 0.4166667), wk = 0.0023148 k( 475) = ( -0.6666667 -0.3333333 -0.2500000), wk = 0.0023148 k( 476) = ( 0.3333333 0.6666667 0.5000000), wk = 0.0011574 Dense grid: 7727 G-vectors FFT dimensions: ( 27, 27, 27) Smooth grid: 2733 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 28, 16) NL pseudopotentials 0.01 Mb ( 14, 28) Each V/rho on FFT grid 0.01 Mb ( 729) Each G-vector array 0.00 Mb ( 215) G-vector shells 0.00 Mb ( 88) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.03 Mb ( 28, 64) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.01 Mb ( 28, 2, 16) Arrays for rho mixing 0.09 Mb ( 729, 8) Check: negative/imaginary core charge= -0.000015 0.000000 Initial potential from superposition of free atoms starting charge 7.99992, renormalised to 8.00000 Starting wfc are 16 randomized atomic wfcs total cpu time spent up to now is 2.2 secs per-process dynamical memory: 7.7 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 10.5 secs total energy = -24.82711187 Ry Harris-Foulkes estimate = -24.87944313 Ry estimated scf accuracy < 0.11757002 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-03, avg # of iterations = 1.0 total cpu time spent up to now is 16.0 secs total energy = -24.83559571 Ry Harris-Foulkes estimate = -24.83574618 Ry estimated scf accuracy < 0.00230912 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-05, avg # of iterations = 2.4 total cpu time spent up to now is 23.0 secs total energy = -24.83582001 Ry Harris-Foulkes estimate = -24.83579865 Ry estimated scf accuracy < 0.00007615 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.52E-07, avg # of iterations = 1.3 total cpu time spent up to now is 28.7 secs total energy = -24.83582280 Ry Harris-Foulkes estimate = -24.83582275 Ry estimated scf accuracy < 0.00000010 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 2.0 total cpu time spent up to now is 35.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev): -8.1269 -8.1269 13.3218 13.3218 13.3353 13.3353 13.3353 13.3353 18.9299 18.9299 18.9421 18.9421 18.9421 18.9421 26.6654 26.6654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1021 ( 332 PWs) bands (ev): -7.9349 -7.9349 12.1070 12.1070 13.0042 13.0042 13.0130 13.0130 19.3560 19.3560 19.3645 19.3645 19.6519 19.6519 26.8290 26.8290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 332 PWs) bands (ev): -7.3611 -7.3611 9.5796 9.5796 12.3037 12.3037 12.3122 12.3122 20.2741 20.2741 20.2829 20.2829 20.7435 20.7435 27.3006 27.3006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 344 PWs) bands (ev): -6.4139 -6.4139 6.7452 6.7452 11.5799 11.5799 11.5882 11.5882 21.1326 21.1326 21.1414 21.1414 21.4984 21.4984 27.9637 27.9637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 344 PWs) bands (ev): -5.1144 -5.1144 3.9677 3.9677 11.0055 11.0055 11.0137 11.0137 21.6236 21.6236 21.6321 21.6321 21.9259 21.9259 28.5789 28.5789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5103 ( 344 PWs) bands (ev): -3.5375 -3.5375 1.4622 1.4622 10.6458 10.6458 10.6539 10.6539 21.7874 21.7874 21.7953 21.7953 22.1406 22.1406 28.9331 28.9331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 344 PWs) bands (ev): -2.3545 -2.3545 -0.0361 -0.0361 10.5238 10.5238 10.5318 10.5318 21.8119 21.8119 21.8197 21.8197 22.2065 22.2065 29.0294 29.0294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962-0.0340 ( 332 PWs) bands (ev): -7.9349 -7.9349 12.1070 12.1070 13.0042 13.0042 13.0130 13.0130 19.3560 19.3560 19.3645 19.3645 19.6519 19.6519 26.8290 26.8290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962 0.0680 ( 335 PWs) bands (ev): -7.8710 -7.8710 12.4177 12.4177 12.4241 12.4241 12.7179 12.7179 18.7432 18.7432 20.0638 20.0638 20.0691 20.0691 26.7855 26.7855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962 0.1701 ( 333 PWs) bands (ev): -7.4245 -7.4245 10.4402 10.4402 11.6187 11.6187 12.3876 12.3876 19.0384 19.0384 21.1377 21.1377 21.1560 21.1560 26.8604 26.8604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962 0.2722 ( 337 PWs) bands (ev): -6.6017 -6.6017 7.7505 7.7505 10.8975 10.8975 11.7235 11.7235 19.8914 19.8914 22.0206 22.0206 22.0846 22.0846 27.0675 27.0675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962 0.3742 ( 337 PWs) bands (ev): -5.4182 -5.4182 4.9805 4.9805 10.3907 10.3907 10.9755 10.9755 20.6706 20.6706 22.5249 22.5249 22.5911 22.5911 27.5633 27.5633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962 0.4763 ( 342 PWs) bands (ev): -3.9206 -3.9206 2.3856 2.3856 10.1481 10.1481 10.3326 10.3326 21.1319 21.1319 22.6449 22.6449 22.7760 22.7760 28.3318 28.3318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962-0.6464 ( 342 PWs) bands (ev): -2.3998 -2.3998 0.3512 0.3512 9.8824 9.8824 10.1801 10.1801 21.4253 21.4253 22.4483 22.4483 22.8633 22.8633 28.9217 28.9217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962-0.5443 ( 342 PWs) bands (ev): -2.8485 -2.8485 0.9048 0.9048 9.6718 9.6718 10.4735 10.4735 21.7079 21.7079 22.1546 22.1546 22.8228 22.8228 28.9464 28.9464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962-0.4423 ( 344 PWs) bands (ev): -4.4492 -4.4492 3.2227 3.2227 9.7265 9.7265 10.9967 10.9967 21.7505 21.7505 21.9444 21.9444 22.6379 22.6379 28.4225 28.4225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962-0.3402 ( 339 PWs) bands (ev): -5.8515 -5.8515 5.9026 5.9026 10.0561 10.0561 11.6927 11.6927 21.1088 21.1088 21.9322 21.9322 22.2015 22.2015 27.7414 27.7414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962-0.2381 ( 333 PWs) bands (ev): -6.9173 -6.9173 8.6777 8.6777 10.6510 10.6510 12.4450 12.4450 20.2260 20.2260 21.3548 21.3548 21.4967 21.4967 27.2743 27.2743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962-0.1361 ( 333 PWs) bands (ev): -7.6156 -7.6156 11.0920 11.0920 11.5902 11.5902 13.0048 13.0048 19.4566 19.4566 20.2567 20.2567 20.6013 20.6013 26.9970 26.9970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 332 PWs) bands (ev): -7.3611 -7.3611 9.5796 9.5796 12.3037 12.3037 12.3122 12.3122 20.2741 20.2741 20.2829 20.2829 20.7435 20.7435 27.3006 27.3006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.0340 ( 333 PWs) bands (ev): -7.4245 -7.4245 10.4402 10.4402 11.6187 11.6187 12.3876 12.3876 19.0384 19.0384 21.1377 21.1377 21.1560 21.1560 26.8604 26.8604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 335 PWs) bands (ev): -7.1065 -7.1065 10.7579 10.7579 10.7616 10.7616 11.0952 11.0952 18.2821 18.2821 22.3658 22.3658 22.3681 22.3681 26.0467 26.0467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2381 ( 338 PWs) bands (ev): -6.4113 -6.4113 8.6736 8.6736 10.0080 10.0080 10.6645 10.6645 18.5433 18.5433 23.4578 23.4578 23.5062 23.5062 25.2725 25.2725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 335 PWs) bands (ev): -5.3515 -5.3515 6.1142 6.1142 9.4957 9.4957 9.9076 9.9076 19.3699 19.3699 24.1278 24.1278 24.2006 24.2006 25.1387 25.1387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.4423 ( 334 PWs) bands (ev): -3.9594 -3.9594 3.5641 3.5641 9.0631 9.0631 9.2764 9.2764 20.0360 20.0360 24.3391 24.3391 24.4587 24.4587 26.0389 26.0389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 335 PWs) bands (ev): -2.3785 -2.3784 1.3254 1.3254 8.3457 8.3457 9.3631 9.3631 20.4604 20.4604 24.0711 24.0711 24.5757 24.5757 27.6276 27.6276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.5784 ( 342 PWs) bands (ev): -1.9485 -1.9485 0.8090 0.8090 7.8594 7.8594 9.7411 9.7411 20.8976 20.8976 23.5809 23.5809 24.5542 24.5542 28.7691 28.7691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 336 PWs) bands (ev): -3.4444 -3.4444 2.8011 2.8011 7.6608 7.6608 10.3682 10.3682 21.4220 21.4220 22.9142 22.9142 24.3821 24.3821 28.2670 28.2670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.3742 ( 338 PWs) bands (ev): -4.9259 -4.9259 5.3023 5.3023 7.7931 7.7931 11.1605 11.1605 21.8820 21.8820 22.0141 22.0141 23.8498 23.8498 27.2915 27.2915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 331 PWs) bands (ev): -6.0998 -6.0998 7.6401 7.6401 8.5257 8.5257 11.9538 11.9538 20.9740 20.9740 21.9790 21.9790 22.7023 22.7023 27.0451 27.0451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.1701 ( 333 PWs) bands (ev): -6.9173 -6.9173 8.6777 8.6777 10.6510 10.6510 12.4450 12.4450 20.2260 20.2260 21.3548 21.3548 21.4967 21.4967 27.2743 27.2743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 344 PWs) bands (ev): -6.4139 -6.4139 6.7452 6.7452 11.5799 11.5799 11.5882 11.5882 21.1326 21.1326 21.1414 21.1414 21.4984 21.4984 27.9637 27.9637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 337 PWs) bands (ev): -6.6017 -6.6017 7.7505 7.7505 10.8975 10.8975 11.7235 11.7235 19.8914 19.8914 22.0206 22.0206 22.0846 22.0846 27.0675 27.0675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1021 ( 338 PWs) bands (ev): -6.4113 -6.4113 8.6736 8.6736 10.0080 10.0080 10.6645 10.6645 18.5433 18.5433 23.4578 23.4578 23.5062 23.5062 25.2725 25.2725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 343 PWs) bands (ev): -5.8452 -5.8452 8.8205 8.8205 9.2074 9.2074 9.2095 9.2095 17.8006 17.8006 23.6143 23.6143 24.9257 24.9257 24.9261 24.9261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3062 ( 337 PWs) bands (ev): -4.9132 -4.9132 6.9076 6.9076 8.5921 8.5922 8.6471 8.6471 18.1287 18.1287 22.7186 22.7186 25.9399 25.9399 25.9466 25.9466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.4082 ( 336 PWs) bands (ev): -3.6403 -3.6403 4.7068 4.7068 7.5857 7.5857 8.3881 8.3881 18.9159 18.9159 23.0622 23.0622 26.3404 26.3404 26.4613 26.4613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 346 PWs) bands (ev): -2.1108 -2.1108 2.5520 2.5520 6.5944 6.5944 8.4522 8.4522 19.4427 19.4427 24.7874 24.7874 26.1504 26.1504 26.6662 26.6662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.6124 ( 346 PWs) bands (ev): -1.0164 -1.0164 1.2674 1.2674 5.8443 5.8443 8.8301 8.8301 19.9172 19.9172 25.5459 25.5459 26.5926 26.5926 27.2389 27.2389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5103 ( 341 PWs) bands (ev): -2.1501 -2.1501 2.6883 2.6883 5.4393 5.4393 9.4812 9.4812 20.5490 20.5490 24.6042 24.6042 26.5313 26.5313 28.1990 28.1990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 339 PWs) bands (ev): -3.6641 -3.6641 4.6374 4.6374 5.7274 5.7274 10.3173 10.3173 21.2897 21.2897 23.3515 23.3515 25.7005 25.7005 27.2496 27.2496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3062 ( 338 PWs) bands (ev): -4.9259 -4.9259 5.3023 5.3023 7.7931 7.7931 11.1605 11.1605 21.8820 21.8820 22.0141 22.0141 23.8498 23.8498 27.2915 27.2915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2041 ( 339 PWs) bands (ev): -5.8515 -5.8515 5.9026 5.9026 10.0561 10.0561 11.6927 11.6927 21.1088 21.1088 21.9322 21.9322 22.2015 22.2015 27.7414 27.7414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 344 PWs) bands (ev): -5.1144 -5.1144 3.9677 3.9677 11.0055 11.0055 11.0137 11.0137 21.6236 21.6236 21.6321 21.6321 21.9259 21.9259 28.5789 28.5789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0340 ( 337 PWs) bands (ev): -5.4182 -5.4182 4.9805 4.9805 10.3907 10.3907 10.9755 10.9755 20.6706 20.6706 22.5249 22.5249 22.5911 22.5911 27.5633 27.5633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 335 PWs) bands (ev): -5.3515 -5.3515 6.1142 6.1142 9.4957 9.4957 9.9076 9.9076 19.3699 19.3699 24.1278 24.1278 24.2006 24.2006 25.1387 25.1387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1701 ( 337 PWs) bands (ev): -4.9132 -4.9132 6.9076 6.9076 8.5921 8.5922 8.6471 8.6471 18.1287 18.1287 22.7186 22.7186 25.9399 25.9399 25.9466 25.9466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 335 PWs) bands (ev): -4.1106 -4.1106 6.1596 6.1596 8.0178 8.0178 8.0190 8.0190 17.5157 17.5157 21.1133 21.1133 27.3779 27.3779 27.3786 27.3786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3742 ( 333 PWs) bands (ev): -2.9641 -2.9641 4.6535 4.6535 7.1160 7.1160 7.6899 7.6899 17.9692 17.9692 20.6064 20.6064 28.1514 28.1514 28.2096 28.2096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 338 PWs) bands (ev): -1.5302 -1.5302 3.1200 3.1200 5.6812 5.6812 7.6909 7.6909 18.6320 18.6320 21.7187 21.7187 28.1594 28.1594 28.5377 28.5377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.6464 ( 345 PWs) bands (ev): -0.1493 -0.1493 1.8426 1.8426 4.4191 4.4191 8.0197 8.0197 19.0904 19.0904 24.1745 24.1745 27.4923 27.4923 28.5723 28.5723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 347 PWs) bands (ev): -0.7103 -0.7103 2.4030 2.4030 3.9590 3.9590 8.6430 8.6430 19.7155 19.7155 26.2559 26.2559 26.8753 26.8753 28.3216 28.3216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.4423 ( 341 PWs) bands (ev): -2.1501 -2.1501 2.6883 2.6883 5.4393 5.4393 9.4812 9.4812 20.5490 20.5490 24.6042 24.6042 26.5313 26.5313 28.1990 28.1990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 336 PWs) bands (ev): -3.4444 -3.4444 2.8011 2.8011 7.6608 7.6608 10.3682 10.3682 21.4220 21.4220 22.9142 22.9142 24.3821 24.3821 28.2670 28.2670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.2381 ( 344 PWs) bands (ev): -4.4492 -4.4492 3.2227 3.2227 9.7265 9.7265 10.9967 10.9967 21.7505 21.7505 21.9444 21.9444 22.6379 22.6379 28.4225 28.4225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811-0.1701 ( 344 PWs) bands (ev): -3.5375 -3.5375 1.4622 1.4622 10.6458 10.6458 10.6539 10.6539 21.7874 21.7874 21.7953 21.7953 22.1406 22.1406 28.9331 28.9331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811-0.0680 ( 342 PWs) bands (ev): -3.9206 -3.9206 2.3856 2.3856 10.1481 10.1481 10.3326 10.3326 21.1319 21.1319 22.6449 22.6449 22.7760 22.7760 28.3318 28.3318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811 0.0340 ( 334 PWs) bands (ev): -3.9594 -3.9594 3.5641 3.5641 9.0631 9.0631 9.2764 9.2764 20.0360 20.0360 24.3391 24.3391 24.4587 24.4587 26.0389 26.0389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811 0.1361 ( 336 PWs) bands (ev): -3.6403 -3.6403 4.7068 4.7068 7.5857 7.5857 8.3881 8.3881 18.9159 18.9159 23.0622 23.0622 26.3404 26.3404 26.4613 26.4613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811 0.2381 ( 333 PWs) bands (ev): -2.9641 -2.9641 4.6535 4.6535 7.1160 7.1160 7.6899 7.6899 17.9692 17.9692 20.6064 20.6064 28.1514 28.1514 28.2096 28.2096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811 0.3402 ( 335 PWs) bands (ev): -1.9455 -1.9455 3.3387 3.3387 7.2794 7.2794 7.2800 7.2800 17.5827 17.5827 19.2704 19.2704 29.3285 29.3285 29.3293 29.3293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811-0.7825 ( 340 PWs) bands (ev): -0.6260 -0.6260 1.9892 1.9892 6.4800 6.4800 7.1988 7.1988 18.1394 18.1394 19.2705 19.2705 29.6036 29.6036 29.7388 29.7388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811-0.6804 ( 343 PWs) bands (ev): 0.6734 0.6734 1.0366 1.0366 5.0718 5.0718 7.4537 7.4537 18.5409 18.5409 21.2611 21.2611 28.9465 28.9465 29.5361 29.5361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811-0.5784 ( 345 PWs) bands (ev): -0.1493 -0.1493 1.8426 1.8426 4.4191 4.4191 8.0197 8.0197 19.0904 19.0904 24.1745 24.1745 27.4923 27.4923 28.5723 28.5723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811-0.4763 ( 346 PWs) bands (ev): -1.0164 -1.0164 1.2674 1.2674 5.8443 5.8443 8.8301 8.8301 19.9172 19.9172 25.5459 25.5459 26.5926 26.5926 27.2389 27.2389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811-0.3742 ( 342 PWs) bands (ev): -1.9485 -1.9485 0.8090 0.8090 7.8594 7.8594 9.7411 9.7411 20.8976 20.8976 23.5809 23.5809 24.5542 24.5542 28.7691 28.7691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811-0.2722 ( 342 PWs) bands (ev): -2.8485 -2.8485 0.9048 0.9048 9.6718 9.6718 10.4735 10.4735 21.7079 21.7079 22.1546 22.1546 22.8228 22.8228 28.9464 28.9464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 344 PWs) bands (ev): -2.3545 -2.3545 -0.0361 -0.0361 10.5238 10.5238 10.5318 10.5318 21.8119 21.8119 21.8197 21.8197 22.2065 22.2065 29.0294 29.0294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3062 ( 342 PWs) bands (ev): -2.3998 -2.3998 0.3512 0.3512 9.8824 9.8824 10.1801 10.1801 21.4253 21.4253 22.4483 22.4483 22.8633 22.8633 28.9217 28.9217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 335 PWs) bands (ev): -2.3784 -2.3784 1.3254 1.3254 8.3457 8.3457 9.3631 9.3631 20.4604 20.4604 24.0711 24.0711 24.5757 24.5757 27.6276 27.6276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 346 PWs) bands (ev): -2.1108 -2.1108 2.5520 2.5520 6.5944 6.5944 8.4522 8.4522 19.4427 19.4427 24.7874 24.7874 26.1504 26.1504 26.6662 26.6662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 338 PWs) bands (ev): -1.5302 -1.5302 3.1200 3.1200 5.6812 5.6812 7.6909 7.6909 18.6320 18.6320 21.7187 21.7187 28.1594 28.1594 28.5377 28.5377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.7144 ( 340 PWs) bands (ev): -0.6260 -0.6260 1.9892 1.9892 6.4800 6.4800 7.1988 7.1988 18.1394 18.1394 19.2705 19.2705 29.6036 29.6036 29.7388 29.7388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 342 PWs) bands (ev): 0.5774 0.5774 0.5774 0.5774 7.0297 7.0297 7.0297 7.0297 18.1278 18.1278 18.1278 18.1278 30.1262 30.1262 30.1262 30.1262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443-0.1021 ( 333 PWs) bands (ev): -7.4245 -7.4245 10.4402 10.4402 11.6187 11.6187 12.3876 12.3876 19.0384 19.0384 21.1377 21.1377 21.1560 21.1560 26.8604 26.8604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443-0.0000 ( 333 PWs) bands (ev): -7.6156 -7.6156 11.0920 11.0920 11.5902 11.5902 13.0048 13.0048 19.4566 19.4566 20.2567 20.2567 20.6013 20.6013 26.9970 26.9970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443 0.2041 ( 334 PWs) bands (ev): -6.8536 -6.8536 9.3321 9.3321 10.0103 10.0103 11.9884 11.9884 19.2751 19.2751 22.1253 22.1253 22.3152 22.3152 26.5150 26.5150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443 0.3062 ( 336 PWs) bands (ev): -5.9119 -5.9119 6.9540 6.9540 9.1553 9.1553 11.3267 11.3267 20.1385 20.1385 22.6238 22.6238 23.4204 23.4204 26.3624 26.3624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443 0.4082 ( 337 PWs) bands (ev): -4.6221 -4.6221 4.3175 4.3175 8.7619 8.7619 10.5515 10.5515 20.9617 20.9617 22.6538 22.6538 24.0854 24.0854 26.9660 26.9660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443-0.7144 ( 339 PWs) bands (ev): -3.0623 -3.0623 1.8864 1.8864 8.6293 8.6293 9.9195 9.9195 21.4138 21.4138 22.4667 22.4667 24.3775 24.3775 28.1227 28.1227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443-0.6124 ( 342 PWs) bands (ev): -1.9032 -1.9032 0.4281 0.4281 8.6288 8.6288 9.6555 9.6555 21.5528 21.5528 22.3562 22.3562 24.4596 24.4596 28.7944 28.7944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.1361 ( 337 PWs) bands (ev): -6.6017 -6.6017 7.7505 7.7505 10.8975 10.8975 11.7235 11.7235 19.8914 19.8914 22.0206 22.0206 22.0846 22.0846 27.0675 27.0675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.0340 ( 333 PWs) bands (ev): -6.9173 -6.9173 8.6777 8.6777 10.6510 10.6510 12.4450 12.4450 20.2260 20.2260 21.3547 21.3547 21.4968 21.4968 27.2743 27.2743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406 0.0680 ( 334 PWs) bands (ev): -6.8536 -6.8536 9.3321 9.3321 10.0103 10.0103 11.9884 11.9884 19.2751 19.2751 22.1253 22.1253 22.3152 22.3152 26.5150 26.5150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406 0.1701 ( 338 PWs) bands (ev): -6.4113 -6.4113 8.6736 8.6736 10.0080 10.0080 10.6645 10.6645 18.5433 18.5433 23.4578 23.4578 23.5062 23.5062 25.2725 25.2725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406 0.2722 ( 335 PWs) bands (ev): -5.5975 -5.5975 7.5878 7.5878 8.5115 8.5115 10.0977 10.0977 18.8400 18.8400 24.1476 24.1476 24.3421 24.3421 24.9150 24.9150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406 0.3742 ( 337 PWs) bands (ev): -4.4300 -4.4300 5.4515 5.4515 7.7508 7.7508 9.3656 9.3656 19.7551 19.7551 23.9808 23.9808 24.5896 24.5896 25.9936 25.9936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.7485 ( 333 PWs) bands (ev): -2.9601 -2.9601 3.1077 3.1077 7.3546 7.3546 8.7513 8.7513 20.4533 20.4533 24.0066 24.0066 25.4654 25.4654 26.6220 26.6220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.6464 ( 344 PWs) bands (ev): -1.4895 -1.4895 1.2133 1.2133 6.9513 6.9513 8.6538 8.6538 20.8904 20.8904 23.7143 23.7143 26.3649 26.3649 27.6093 27.6093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.5443 ( 343 PWs) bands (ev): -1.9307 -1.9307 1.7613 1.7613 6.6167 6.6167 9.0614 9.0614 21.3762 21.3762 23.2136 23.2136 26.2585 26.2585 28.1480 28.1480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.4423 ( 341 PWs) bands (ev): -3.4863 -3.4863 3.9316 3.9316 6.5433 6.5433 9.7834 9.7834 21.9364 21.9364 22.4388 22.4388 25.8576 25.8576 26.8590 26.8590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.3402 ( 338 PWs) bands (ev): -4.8617 -4.8617 6.0632 6.0632 7.0959 7.0959 10.6315 10.6315 21.1787 21.1787 22.5546 22.5546 24.9647 24.9647 26.0123 26.0123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.2381 ( 336 PWs) bands (ev): -5.9119 -5.9119 6.9540 6.9540 9.1553 9.1553 11.3267 11.3267 20.1385 20.1385 22.6238 22.6238 23.4204 23.4204 26.3624 26.3624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.1701 ( 337 PWs) bands (ev): -5.4182 -5.4182 4.9805 4.9805 10.3907 10.3907 10.9755 10.9755 20.6706 20.6706 22.5249 22.5249 22.5911 22.5911 27.5633 27.5633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.0680 ( 339 PWs) bands (ev): -5.8515 -5.8515 5.9026 5.9026 10.0561 10.0561 11.6927 11.6927 21.1088 21.1088 21.9322 21.9322 22.2015 22.2015 27.7414 27.7414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368 0.0340 ( 336 PWs) bands (ev): -5.9119 -5.9119 6.9540 6.9540 9.1553 9.1553 11.3267 11.3267 20.1385 20.1385 22.6238 22.6238 23.4204 23.4204 26.3624 26.3624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368 0.1361 ( 335 PWs) bands (ev): -5.5975 -5.5975 7.5878 7.5878 8.5115 8.5115 10.0977 10.0977 18.8400 18.8400 24.1476 24.1476 24.3421 24.3421 24.9150 24.9150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368 0.2381 ( 337 PWs) bands (ev): -4.9132 -4.9132 6.9075 6.9075 8.5922 8.5922 8.6471 8.6471 18.1287 18.1287 22.7186 22.7186 25.9399 25.9399 25.9466 25.9466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368 0.3402 ( 336 PWs) bands (ev): -3.8735 -3.8735 5.7121 5.7121 7.3661 7.3661 8.1566 8.1566 18.5668 18.5668 21.9472 21.9472 26.3717 26.3717 27.4048 27.4048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.7825 ( 337 PWs) bands (ev): -2.5164 -2.5164 4.0301 4.0301 6.3542 6.3542 7.6317 7.6317 19.4995 19.4995 22.4337 22.4337 26.3390 26.3390 28.2005 28.2005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.6804 ( 346 PWs) bands (ev): -0.9970 -0.9970 2.2660 2.2660 5.3824 5.3824 7.6589 7.6589 20.0468 20.0468 24.3873 24.3873 26.0312 26.0312 28.2359 28.2359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.5784 ( 343 PWs) bands (ev): -0.6489 -0.6489 1.9466 1.9466 4.7065 4.7065 8.1185 8.1185 20.5676 20.5676 25.2234 25.2234 26.9575 26.9575 27.6571 27.6571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.4763 ( 339 PWs) bands (ev): -2.0695 -2.0695 3.4423 3.4423 4.7445 4.7445 8.8786 8.8786 21.2617 21.2617 23.9980 23.9980 26.8640 26.8640 27.6727 27.6727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.3742 ( 341 PWs) bands (ev): -3.4863 -3.4863 3.9316 3.9316 6.5433 6.5433 9.7834 9.7834 21.9364 21.9364 22.4388 22.4388 25.8576 25.8576 26.8589 26.8589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.2722 ( 337 PWs) bands (ev): -4.6221 -4.6221 4.3175 4.3175 8.7619 8.7619 10.5515 10.5515 20.9617 20.9617 22.6538 22.6538 24.0854 24.0854 26.9659 26.9659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.2041 ( 342 PWs) bands (ev): -3.9206 -3.9206 2.3856 2.3856 10.1481 10.1481 10.3326 10.3326 21.1319 21.1319 22.6449 22.6449 22.7760 22.7760 28.3318 28.3318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.1021 ( 344 PWs) bands (ev): -4.4492 -4.4492 3.2227 3.2227 9.7265 9.7265 10.9967 10.9967 21.7505 21.7505 21.9445 21.9445 22.6379 22.6379 28.4225 28.4225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.0000 ( 337 PWs) bands (ev): -4.6221 -4.6221 4.3175 4.3175 8.7619 8.7619 10.5515 10.5515 20.9617 20.9617 22.6538 22.6538 24.0854 24.0854 26.9660 26.9660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330 0.1021 ( 337 PWs) bands (ev): -4.4300 -4.4300 5.4515 5.4515 7.7508 7.7508 9.3656 9.3656 19.7551 19.7551 23.9808 23.9808 24.5896 24.5896 25.9936 25.9936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330 0.2041 ( 336 PWs) bands (ev): -3.8735 -3.8735 5.7121 5.7121 7.3661 7.3661 8.1566 8.1566 18.5668 18.5668 21.9472 21.9472 26.3717 26.3717 27.4048 27.4048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330 0.3062 ( 333 PWs) bands (ev): -2.9641 -2.9641 4.6535 4.6535 7.1160 7.1160 7.6899 7.6899 17.9692 17.9692 20.6064 20.6064 28.1514 28.1514 28.2096 28.2096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.8165 ( 336 PWs) bands (ev): -1.7312 -1.7312 3.3422 3.3422 6.6799 6.6799 6.9487 6.9487 18.6220 18.6220 20.2064 20.2064 28.3713 28.3713 29.2471 29.2471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.7144 ( 344 PWs) bands (ev): -0.2690 -0.2690 2.1082 2.1082 5.3151 5.3151 6.9173 6.9173 19.4243 19.4243 21.4713 21.4713 28.1400 28.1400 29.1717 29.1717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.6124 ( 344 PWs) bands (ev): 0.4784 0.4784 1.6459 1.6459 4.1317 4.1317 7.3620 7.3620 19.8949 19.8949 24.1421 24.1421 27.2324 27.2324 28.3527 28.3527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.5103 ( 343 PWs) bands (ev): -0.6489 -0.6489 1.9466 1.9466 4.7065 4.7065 8.1185 8.1185 20.5676 20.5676 25.2234 25.2234 26.9575 26.9575 27.6571 27.6571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.4082 ( 343 PWs) bands (ev): -1.9307 -1.9307 1.7613 1.7613 6.6168 6.6168 9.0614 9.0614 21.3762 21.3762 23.2136 23.2136 26.2585 26.2585 28.1480 28.1480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.3062 ( 339 PWs) bands (ev): -3.0623 -3.0623 1.8864 1.8864 8.6293 8.6293 9.9195 9.9195 21.4138 21.4138 22.4667 22.4667 24.3776 24.3776 28.1227 28.1227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255 0.1701 ( 342 PWs) bands (ev): -2.3998 -2.3998 0.3512 0.3512 9.8824 9.8824 10.1801 10.1801 21.4253 21.4253 22.4483 22.4483 22.8633 22.8633 28.9217 28.9217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255 0.2722 ( 342 PWs) bands (ev): -2.8485 -2.8485 0.9048 0.9048 9.6718 9.6718 10.4735 10.4735 21.7079 21.7079 22.1546 22.1546 22.8228 22.8228 28.9464 28.9464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255 0.3742 ( 339 PWs) bands (ev): -3.0623 -3.0623 1.8864 1.8864 8.6293 8.6293 9.9195 9.9195 21.4138 21.4138 22.4667 22.4667 24.3775 24.3775 28.1227 28.1227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255 0.4763 ( 333 PWs) bands (ev): -2.9601 -2.9601 3.1077 3.1077 7.3546 7.3546 8.7513 8.7513 20.4533 20.4533 24.0066 24.0066 25.4654 25.4654 26.6220 26.6220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255 0.5784 ( 337 PWs) bands (ev): -2.5164 -2.5164 4.0301 4.0301 6.3542 6.3542 7.6317 7.6317 19.4995 19.4995 22.4337 22.4337 26.3390 26.3390 28.2005 28.2005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255 0.6804 ( 336 PWs) bands (ev): -1.7312 -1.7312 3.3422 3.3422 6.6799 6.6799 6.9487 6.9487 18.6220 18.6220 20.2064 20.2064 28.3713 28.3713 29.2471 29.2471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255-0.4423 ( 340 PWs) bands (ev): -0.6260 -0.6260 1.9892 1.9892 6.4800 6.4800 7.1988 7.1988 18.1394 18.1394 19.2705 19.2705 29.6036 29.6036 29.7388 29.7388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255-0.3402 ( 346 PWs) bands (ev): 0.7361 0.7361 0.7367 0.7367 6.5136 6.5136 6.5149 6.5149 19.1297 19.1297 19.1308 19.1308 29.6053 29.6053 29.6080 29.6080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255-0.2381 ( 344 PWs) bands (ev): -0.2690 -0.2690 2.1082 2.1082 5.3151 5.3151 6.9173 6.9173 19.4243 19.4243 21.4713 21.4713 28.1399 28.1399 29.1717 29.1717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255-0.1361 ( 346 PWs) bands (ev): -0.9970 -0.9970 2.2660 2.2660 5.3824 5.3824 7.6589 7.6589 20.0468 20.0468 24.3873 24.3873 26.0312 26.0312 28.2360 28.2360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255-0.0340 ( 344 PWs) bands (ev): -1.4895 -1.4895 1.2133 1.2133 6.9514 6.9514 8.6538 8.6538 20.8904 20.8904 23.7142 23.7142 26.3650 26.3650 27.6093 27.6093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255 0.0680 ( 342 PWs) bands (ev): -1.9032 -1.9032 0.4281 0.4281 8.6288 8.6288 9.6555 9.6555 21.5528 21.5528 22.3562 22.3562 24.4596 24.4596 28.7944 28.7944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 335 PWs) bands (ev): -5.3515 -5.3515 6.1142 6.1142 9.4957 9.4957 9.9076 9.9076 19.3699 19.3699 24.1278 24.1278 24.2006 24.2006 25.1387 25.1387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.1021 ( 336 PWs) bands (ev): -5.9119 -5.9119 6.9540 6.9540 9.1553 9.1553 11.3267 11.3267 20.1385 20.1385 22.6238 22.6238 23.4204 23.4204 26.3624 26.3624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 331 PWs) bands (ev): -6.0998 -6.0998 7.6401 7.6401 8.5257 8.5257 11.9538 11.9538 20.9740 20.9740 21.9790 21.9790 22.7023 22.7023 27.0451 27.0451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.3062 ( 337 PWs) bands (ev): -4.4300 -4.4300 5.4515 5.4515 7.7508 7.7508 9.3656 9.3656 19.7551 19.7551 23.9808 23.9808 24.5896 24.5896 25.9936 25.9936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 334 PWs) bands (ev): -3.1755 -3.1755 4.6463 4.6463 6.0224 6.0224 8.5272 8.5272 21.0550 21.0550 23.3569 23.3569 24.7736 24.7736 27.4971 27.4971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.7144 ( 343 PWs) bands (ev): -1.6747 -1.6747 2.9008 2.9008 5.5397 5.5397 7.7373 7.7373 22.0254 22.0254 23.2866 23.2866 25.5479 25.5479 28.1169 28.1169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 346 PWs) bands (ev): -0.5794 -0.5794 1.6231 1.6231 5.5131 5.5131 7.4054 7.4054 22.1517 22.1517 23.3918 23.3918 27.0840 27.0840 27.3335 27.3335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.2381 ( 334 PWs) bands (ev): -3.9594 -3.9594 3.5641 3.5641 9.0631 9.0631 9.2764 9.2764 20.0360 20.0360 24.3391 24.3391 24.4587 24.4587 26.0389 26.0389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.1361 ( 337 PWs) bands (ev): -4.6221 -4.6221 4.3175 4.3175 8.7619 8.7619 10.5515 10.5515 20.9617 20.9617 22.6538 22.6538 24.0854 24.0854 26.9660 26.9660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.0340 ( 338 PWs) bands (ev): -4.9259 -4.9259 5.3023 5.3023 7.7931 7.7931 11.1605 11.1605 21.8820 21.8820 22.0141 22.0141 23.8497 23.8497 27.2915 27.2915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849 0.0680 ( 338 PWs) bands (ev): -4.8617 -4.8617 6.0632 6.0632 7.0960 7.0960 10.6315 10.6315 21.1787 21.1787 22.5546 22.5546 24.9647 24.9647 26.0124 26.0124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849 0.1701 ( 337 PWs) bands (ev): -4.4300 -4.4300 5.4515 5.4515 7.7508 7.7508 9.3656 9.3656 19.7551 19.7551 23.9808 23.9808 24.5896 24.5896 25.9936 25.9936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849 0.2722 ( 336 PWs) bands (ev): -3.6403 -3.6403 4.7068 4.7068 7.5857 7.5857 8.3881 8.3881 18.9160 18.9160 23.0621 23.0621 26.3404 26.3404 26.4613 26.4613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.8505 ( 337 PWs) bands (ev): -2.5164 -2.5164 4.0301 4.0301 6.3542 6.3542 7.6317 7.6317 19.4995 19.4995 22.4337 22.4337 26.3390 26.3390 28.2005 28.2005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.7485 ( 345 PWs) bands (ev): -1.1196 -1.1196 3.1326 3.1326 5.4466 5.4466 6.5432 6.5432 21.1402 21.1402 22.4473 22.4473 26.0474 26.0474 28.7881 28.7881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.6464 ( 344 PWs) bands (ev): 0.2492 0.2492 2.0328 2.0328 4.6663 4.6663 6.2496 6.2496 21.9658 21.9658 24.1682 24.1682 25.7469 25.7469 27.5170 27.5170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.5443 ( 343 PWs) bands (ev): -0.2488 -0.2488 2.4571 2.4571 4.3795 4.3795 6.7848 6.7848 22.4282 22.4282 24.2193 24.2193 25.9845 25.9845 27.1589 27.1589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.4423 ( 343 PWs) bands (ev): -1.6747 -1.6747 2.9008 2.9008 5.5397 5.5397 7.7373 7.7373 22.0254 22.0254 23.2866 23.2866 25.5479 25.5479 28.1169 28.1169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.3402 ( 333 PWs) bands (ev): -2.9601 -2.9601 3.1077 3.1077 7.3546 7.3546 8.7513 8.7513 20.4533 20.4533 24.0066 24.0066 25.4654 25.4654 26.6221 26.6221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 335 PWs) bands (ev): -2.3784 -2.3784 1.3254 1.3254 8.3457 8.3457 9.3631 9.3631 20.4604 20.4604 24.0711 24.0711 24.5757 24.5757 27.6276 27.6276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.2381 ( 339 PWs) bands (ev): -3.0623 -3.0623 1.8864 1.8864 8.6293 8.6293 9.9195 9.9195 21.4138 21.4138 22.4667 22.4667 24.3775 24.3775 28.1227 28.1227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 336 PWs) bands (ev): -3.4444 -3.4444 2.8011 2.8011 7.6608 7.6608 10.3682 10.3682 21.4220 21.4220 22.9142 22.9142 24.3821 24.3821 28.2671 28.2671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.4423 ( 341 PWs) bands (ev): -3.4863 -3.4863 3.9316 3.9316 6.5433 6.5433 9.7834 9.7834 21.9364 21.9364 22.4388 22.4388 25.8576 25.8576 26.8590 26.8590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 334 PWs) bands (ev): -3.1755 -3.1755 4.6463 4.6463 6.0224 6.0224 8.5272 8.5272 21.0550 21.0550 23.3569 23.3569 24.7736 24.7736 27.4971 27.4971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.6464 ( 337 PWs) bands (ev): -2.5164 -2.5164 4.0301 4.0301 6.3542 6.3542 7.6317 7.6317 19.4995 19.4995 22.4337 22.4337 26.3390 26.3390 28.2005 28.2005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 338 PWs) bands (ev): -1.5302 -1.5302 3.1200 3.1200 5.6813 5.6813 7.6909 7.6909 18.6321 18.6321 21.7187 21.7187 28.1594 28.1594 28.5377 28.5377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.3742 ( 344 PWs) bands (ev): -0.2690 -0.2690 2.1082 2.1082 5.3151 5.3151 6.9173 6.9173 19.4243 19.4243 21.4713 21.4713 28.1400 28.1400 29.1717 29.1717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 344 PWs) bands (ev): 1.1208 1.1208 1.1220 1.1221 5.5215 5.5215 5.5238 5.5238 21.5810 21.5810 21.5826 21.5826 27.8419 27.8419 27.8465 27.8465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.1701 ( 344 PWs) bands (ev): 0.2492 0.2492 2.0328 2.0328 4.6663 4.6663 6.2496 6.2496 21.9658 21.9658 24.1682 24.1682 25.7469 25.7469 27.5170 27.5170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 346 PWs) bands (ev): -0.5794 -0.5794 1.6231 1.6231 5.5131 5.5131 7.4054 7.4054 22.1517 22.1517 23.3918 23.3918 27.0840 27.0840 27.3336 27.3336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.0340 ( 344 PWs) bands (ev): -1.4895 -1.4895 1.2133 1.2133 6.9514 6.9514 8.6538 8.6538 20.8904 20.8904 23.7142 23.7142 26.3650 26.3650 27.6093 27.6093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5774 0.1021 ( 342 PWs) bands (ev): -1.9485 -1.9485 0.8090 0.8090 7.8594 7.8594 9.7411 9.7411 20.8976 20.8976 23.5809 23.5809 24.5542 24.5542 28.7691 28.7691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5774 0.2041 ( 342 PWs) bands (ev): -1.9032 -1.9032 0.4281 0.4281 8.6288 8.6288 9.6555 9.6555 21.5528 21.5528 22.3562 22.3562 24.4596 24.4596 28.7944 28.7944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5774 0.4082 ( 343 PWs) bands (ev): -1.9307 -1.9307 1.7613 1.7613 6.6167 6.6167 9.0614 9.0614 21.3762 21.3762 23.2136 23.2136 26.2585 26.2585 28.1480 28.1480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5774 0.5103 ( 343 PWs) bands (ev): -1.6747 -1.6747 2.9008 2.9008 5.5397 5.5397 7.7373 7.7373 22.0254 22.0254 23.2866 23.2866 25.5479 25.5479 28.1169 28.1169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5774 0.6124 ( 345 PWs) bands (ev): -1.1196 -1.1196 3.1326 3.1326 5.4466 5.4466 6.5432 6.5432 21.1402 21.1402 22.4473 22.4473 26.0474 26.0474 28.7881 28.7881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5774-0.5103 ( 344 PWs) bands (ev): -0.2690 -0.2690 2.1082 2.1082 5.3151 5.3151 6.9173 6.9173 19.4243 19.4243 21.4713 21.4713 28.1400 28.1400 29.1717 29.1717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5774-0.4082 ( 343 PWs) bands (ev): 0.6734 0.6734 1.0366 1.0366 5.0718 5.0718 7.4537 7.4537 18.5409 18.5409 21.2611 21.2611 28.9465 28.9465 29.5361 29.5361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 346 PWs) bands (ev): -2.1108 -2.1108 2.5520 2.5520 6.5944 6.5944 8.4522 8.4522 19.4427 19.4427 24.7874 24.7874 26.1504 26.1504 26.6662 26.6662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.2041 ( 333 PWs) bands (ev): -2.9601 -2.9601 3.1077 3.1077 7.3546 7.3546 8.7513 8.7513 20.4533 20.4533 24.0066 24.0066 25.4654 25.4654 26.6220 26.6220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.3062 ( 341 PWs) bands (ev): -3.4863 -3.4863 3.9316 3.9316 6.5433 6.5433 9.7834 9.7834 21.9364 21.9364 22.4388 22.4388 25.8576 25.8576 26.8590 26.8590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 339 PWs) bands (ev): -3.6641 -3.6641 4.6374 4.6374 5.7274 5.7274 10.3173 10.3173 21.2897 21.2897 23.3515 23.3515 25.7005 25.7005 27.2496 27.2496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.4082 ( 346 PWs) bands (ev): -0.9970 -0.9970 2.2660 2.2660 5.3824 5.3824 7.6589 7.6589 20.0468 20.0468 24.3873 24.3873 26.0312 26.0312 28.2359 28.2359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.3062 ( 344 PWs) bands (ev): 0.2492 0.2492 2.0328 2.0328 4.6663 4.6663 6.2496 6.2496 21.9658 21.9658 24.1682 24.1682 25.7469 25.7469 27.5170 27.5170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 328 PWs) bands (ev): 1.3679 1.3680 1.3697 1.3698 5.0096 5.0096 5.0125 5.0126 23.9799 23.9800 23.9802 23.9803 25.6584 25.6585 25.6654 25.6655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255 0.0680 ( 346 PWs) bands (ev): -1.0164 -1.0164 1.2674 1.2674 5.8443 5.8443 8.8301 8.8301 19.9172 19.9172 25.5459 25.5459 26.5926 26.5926 27.2389 27.2389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255 0.1701 ( 344 PWs) bands (ev): -1.4895 -1.4895 1.2133 1.2133 6.9513 6.9513 8.6538 8.6538 20.8904 20.8904 23.7143 23.7143 26.3649 26.3649 27.6093 27.6093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255 0.2722 ( 343 PWs) bands (ev): -1.9307 -1.9307 1.7613 1.7613 6.6167 6.6167 9.0614 9.0614 21.3762 21.3762 23.2136 23.2136 26.2585 26.2585 28.1480 28.1480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255 0.3742 ( 341 PWs) bands (ev): -2.1501 -2.1501 2.6883 2.6883 5.4393 5.4393 9.4812 9.4812 20.5490 20.5490 24.6042 24.6042 26.5313 26.5313 28.1990 28.1990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255 0.4763 ( 339 PWs) bands (ev): -2.0695 -2.0695 3.4423 3.4423 4.7446 4.7446 8.8786 8.8786 21.2617 21.2617 23.9980 23.9980 26.8640 26.8640 27.6727 27.6727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255 0.5784 ( 343 PWs) bands (ev): -1.6747 -1.6747 2.9008 2.9008 5.5397 5.5397 7.7373 7.7373 22.0254 22.0254 23.2866 23.2866 25.5479 25.5479 28.1169 28.1169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255-0.5443 ( 346 PWs) bands (ev): -0.9970 -0.9970 2.2660 2.2660 5.3824 5.3824 7.6589 7.6589 20.0468 20.0468 24.3873 24.3873 26.0312 26.0312 28.2359 28.2359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255-0.4423 ( 345 PWs) bands (ev): -0.1493 -0.1493 1.8426 1.8426 4.4191 4.4191 8.0197 8.0197 19.0904 19.0904 24.1745 24.1745 27.4923 27.4923 28.5723 28.5723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255-0.3402 ( 344 PWs) bands (ev): 0.4784 0.4784 1.6459 1.6459 4.1317 4.1317 7.3620 7.3620 19.8949 19.8949 24.1421 24.1421 27.2324 27.2324 28.3527 28.3527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255-0.2381 ( 344 PWs) bands (ev): 0.2492 0.2492 2.0328 2.0328 4.6663 4.6663 6.2496 6.2496 21.9658 21.9658 24.1682 24.1682 25.7469 25.7469 27.5170 27.5170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255-0.1361 ( 343 PWs) bands (ev): -0.2488 -0.2488 2.4571 2.4571 4.3795 4.3795 6.7848 6.7848 22.4282 22.4282 24.2193 24.2193 25.9845 25.9845 27.1589 27.1589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255-0.0340 ( 343 PWs) bands (ev): -0.6489 -0.6489 1.9466 1.9466 4.7065 4.7065 8.1185 8.1185 20.5676 20.5676 25.2234 25.2234 26.9575 26.9575 27.6571 27.6571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 347 PWs) bands (ev): -0.7103 -0.7103 2.4030 2.4030 3.9590 3.9590 8.6430 8.6430 19.7155 19.7155 26.2559 26.2559 26.8753 26.8753 28.3216 28.3216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.1021 ( 343 PWs) bands (ev): -0.6489 -0.6489 1.9466 1.9466 4.7065 4.7065 8.1185 8.1185 20.5676 20.5676 25.2234 25.2234 26.9575 26.9575 27.6571 27.6571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 346 PWs) bands (ev): -0.5794 -0.5794 1.6231 1.6231 5.5131 5.5131 7.4054 7.4054 22.1517 22.1517 23.3918 23.3918 27.0840 27.0840 27.3335 27.3335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.0833-0.0481-0.0340 ( 332 PWs) bands (ev): -7.9349 -7.9349 12.1070 12.1070 13.0042 13.0042 13.0130 13.0130 19.3560 19.3560 19.3645 19.3645 19.6519 19.6519 26.8290 26.8290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.0833-0.0481 0.0680 ( 335 PWs) bands (ev): -7.8710 -7.8710 12.4177 12.4177 12.4241 12.4241 12.7179 12.7179 18.7432 18.7432 20.0638 20.0638 20.0691 20.0691 26.7855 26.7855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.0833-0.0481 0.1701 ( 333 PWs) bands (ev): -7.4245 -7.4245 10.4402 10.4402 11.6187 11.6187 12.3876 12.3876 19.0384 19.0384 21.1377 21.1377 21.1560 21.1560 26.8604 26.8604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.0833-0.0481 0.2722 ( 337 PWs) bands (ev): -6.6017 -6.6017 7.7505 7.7505 10.8975 10.8975 11.7235 11.7235 19.8914 19.8914 22.0206 22.0206 22.0846 22.0846 27.0675 27.0675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.0833-0.0481 0.3742 ( 337 PWs) bands (ev): -5.4182 -5.4182 4.9805 4.9805 10.3907 10.3907 10.9755 10.9755 20.6706 20.6706 22.5249 22.5249 22.5911 22.5911 27.5633 27.5633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.0833-0.0481 0.4763 ( 342 PWs) bands (ev): -3.9206 -3.9206 2.3856 2.3856 10.1481 10.1481 10.3326 10.3326 21.1319 21.1319 22.6449 22.6449 22.7759 22.7759 28.3318 28.3318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.0833-0.0481-0.6464 ( 342 PWs) bands (ev): -2.3998 -2.3998 0.3512 0.3512 9.8824 9.8824 10.1801 10.1801 21.4253 21.4253 22.4483 22.4483 22.8633 22.8633 28.9217 28.9217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.0833-0.0481-0.5443 ( 342 PWs) bands (ev): -2.8485 -2.8485 0.9048 0.9048 9.6718 9.6718 10.4735 10.4735 21.7079 21.7079 22.1546 22.1546 22.8228 22.8228 28.9464 28.9464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.0833-0.0481-0.4423 ( 344 PWs) bands (ev): -4.4492 -4.4492 3.2227 3.2227 9.7265 9.7265 10.9967 10.9967 21.7505 21.7505 21.9445 21.9445 22.6379 22.6379 28.4225 28.4225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.0833-0.0481-0.3402 ( 339 PWs) bands (ev): -5.8515 -5.8515 5.9026 5.9026 10.0561 10.0561 11.6927 11.6927 21.1088 21.1088 21.9322 21.9322 22.2015 22.2015 27.7414 27.7414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.0833-0.0481-0.2381 ( 333 PWs) bands (ev): -6.9173 -6.9173 8.6777 8.6777 10.6510 10.6510 12.4450 12.4450 20.2260 20.2260 21.3547 21.3547 21.4968 21.4968 27.2743 27.2743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.0833-0.0481-0.1361 ( 333 PWs) bands (ev): -7.6156 -7.6156 11.0920 11.0920 11.5902 11.5902 13.0048 13.0048 19.4566 19.4566 20.2567 20.2567 20.6013 20.6013 26.9970 26.9970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.0962-0.0680 ( 332 PWs) bands (ev): -7.3611 -7.3611 9.5796 9.5796 12.3037 12.3037 12.3122 12.3122 20.2741 20.2741 20.2829 20.2829 20.7435 20.7435 27.3006 27.3006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.0962 0.0340 ( 333 PWs) bands (ev): -7.4245 -7.4245 10.4401 10.4401 11.6187 11.6187 12.3876 12.3876 19.0384 19.0384 21.1377 21.1377 21.1560 21.1560 26.8604 26.8604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.0962 0.1361 ( 335 PWs) bands (ev): -7.1065 -7.1065 10.7579 10.7579 10.7616 10.7616 11.0952 11.0952 18.2821 18.2821 22.3658 22.3658 22.3681 22.3681 26.0467 26.0467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.0962 0.2381 ( 338 PWs) bands (ev): -6.4113 -6.4113 8.6736 8.6736 10.0080 10.0080 10.6645 10.6645 18.5433 18.5433 23.4578 23.4578 23.5062 23.5062 25.2725 25.2725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.0962 0.3402 ( 335 PWs) bands (ev): -5.3515 -5.3515 6.1142 6.1142 9.4957 9.4957 9.9076 9.9076 19.3699 19.3699 24.1278 24.1278 24.2006 24.2006 25.1387 25.1387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.0962 0.4423 ( 334 PWs) bands (ev): -3.9594 -3.9594 3.5641 3.5641 9.0631 9.0631 9.2764 9.2764 20.0361 20.0361 24.3391 24.3391 24.4587 24.4587 26.0389 26.0389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.0962-0.6804 ( 335 PWs) bands (ev): -2.3785 -2.3785 1.3254 1.3254 8.3457 8.3457 9.3631 9.3631 20.4605 20.4605 24.0711 24.0711 24.5757 24.5757 27.6276 27.6276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.0962-0.5784 ( 342 PWs) bands (ev): -1.9485 -1.9485 0.8090 0.8090 7.8594 7.8594 9.7411 9.7411 20.8976 20.8976 23.5809 23.5809 24.5542 24.5542 28.7691 28.7691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.0962-0.4763 ( 336 PWs) bands (ev): -3.4444 -3.4444 2.8011 2.8011 7.6608 7.6608 10.3682 10.3682 21.4220 21.4220 22.9142 22.9142 24.3821 24.3821 28.2671 28.2671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.0962-0.3742 ( 338 PWs) bands (ev): -4.9259 -4.9259 5.3023 5.3023 7.7931 7.7931 11.1605 11.1605 21.8820 21.8820 22.0141 22.0141 23.8497 23.8497 27.2915 27.2915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.0962-0.2722 ( 331 PWs) bands (ev): -6.0998 -6.0998 7.6401 7.6401 8.5257 8.5257 11.9538 11.9538 20.9740 20.9740 21.9790 21.9790 22.7023 22.7023 27.0451 27.0451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.0962-0.1701 ( 333 PWs) bands (ev): -6.9173 -6.9173 8.6777 8.6777 10.6510 10.6510 12.4450 12.4450 20.2260 20.2260 21.3548 21.3548 21.4968 21.4968 27.2743 27.2743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1443-0.1021 ( 344 PWs) bands (ev): -6.4139 -6.4139 6.7452 6.7452 11.5799 11.5799 11.5882 11.5882 21.1326 21.1326 21.1414 21.1414 21.4985 21.4985 27.9637 27.9637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1443 0.0000 ( 337 PWs) bands (ev): -6.6017 -6.6017 7.7505 7.7505 10.8975 10.8975 11.7235 11.7235 19.8914 19.8914 22.0206 22.0206 22.0846 22.0846 27.0675 27.0675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1443 0.1021 ( 338 PWs) bands (ev): -6.4113 -6.4113 8.6736 8.6736 10.0080 10.0080 10.6645 10.6645 18.5433 18.5433 23.4578 23.4578 23.5062 23.5062 25.2725 25.2725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1443 0.2041 ( 343 PWs) bands (ev): -5.8452 -5.8452 8.8205 8.8205 9.2074 9.2074 9.2095 9.2095 17.8006 17.8006 23.6143 23.6143 24.9257 24.9257 24.9261 24.9261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1443 0.3062 ( 337 PWs) bands (ev): -4.9132 -4.9132 6.9076 6.9076 8.5921 8.5921 8.6471 8.6471 18.1287 18.1287 22.7186 22.7186 25.9399 25.9399 25.9466 25.9466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1443 0.4082 ( 336 PWs) bands (ev): -3.6403 -3.6403 4.7068 4.7068 7.5857 7.5857 8.3881 8.3881 18.9160 18.9160 23.0621 23.0621 26.3404 26.3404 26.4613 26.4613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1443-0.7144 ( 346 PWs) bands (ev): -2.1108 -2.1108 2.5520 2.5520 6.5944 6.5944 8.4522 8.4522 19.4427 19.4427 24.7874 24.7874 26.1504 26.1504 26.6662 26.6662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1443-0.6124 ( 346 PWs) bands (ev): -1.0164 -1.0164 1.2674 1.2674 5.8443 5.8443 8.8301 8.8301 19.9173 19.9173 25.5459 25.5459 26.5925 26.5925 27.2389 27.2389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1443-0.5103 ( 341 PWs) bands (ev): -2.1501 -2.1501 2.6883 2.6883 5.4393 5.4393 9.4812 9.4812 20.5490 20.5490 24.6042 24.6042 26.5313 26.5313 28.1990 28.1990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1443-0.4082 ( 339 PWs) bands (ev): -3.6641 -3.6641 4.6374 4.6374 5.7274 5.7274 10.3173 10.3173 21.2897 21.2897 23.3515 23.3515 25.7005 25.7005 27.2496 27.2496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1443-0.3062 ( 338 PWs) bands (ev): -4.9259 -4.9259 5.3023 5.3023 7.7931 7.7931 11.1605 11.1605 21.8820 21.8820 22.0141 22.0141 23.8498 23.8498 27.2915 27.2915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1443-0.2041 ( 339 PWs) bands (ev): -5.8515 -5.8515 5.9026 5.9026 10.0561 10.0561 11.6927 11.6927 21.1088 21.1088 21.9322 21.9322 22.2015 22.2015 27.7414 27.7414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.1925-0.1361 ( 344 PWs) bands (ev): -5.1144 -5.1144 3.9676 3.9676 11.0055 11.0055 11.0137 11.0137 21.6237 21.6237 21.6321 21.6321 21.9259 21.9259 28.5789 28.5789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.1925-0.0340 ( 337 PWs) bands (ev): -5.4182 -5.4182 4.9805 4.9805 10.3907 10.3907 10.9755 10.9755 20.6706 20.6706 22.5249 22.5249 22.5911 22.5911 27.5633 27.5633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.1925 0.0680 ( 335 PWs) bands (ev): -5.3515 -5.3515 6.1142 6.1142 9.4957 9.4957 9.9076 9.9076 19.3699 19.3699 24.1278 24.1278 24.2006 24.2006 25.1387 25.1387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.1925 0.1701 ( 337 PWs) bands (ev): -4.9132 -4.9132 6.9075 6.9075 8.5922 8.5922 8.6471 8.6471 18.1287 18.1287 22.7186 22.7186 25.9399 25.9399 25.9466 25.9466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.1925 0.2722 ( 335 PWs) bands (ev): -4.1106 -4.1106 6.1596 6.1596 8.0178 8.0178 8.0190 8.0190 17.5157 17.5157 21.1133 21.1133 27.3779 27.3779 27.3786 27.3786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.1925 0.3742 ( 333 PWs) bands (ev): -2.9641 -2.9641 4.6535 4.6535 7.1160 7.1160 7.6899 7.6899 17.9692 17.9692 20.6064 20.6064 28.1514 28.1514 28.2096 28.2096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.1925-0.7485 ( 338 PWs) bands (ev): -1.5302 -1.5302 3.1200 3.1200 5.6812 5.6812 7.6909 7.6909 18.6321 18.6321 21.7187 21.7187 28.1594 28.1594 28.5377 28.5377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.1925-0.6464 ( 345 PWs) bands (ev): -0.1493 -0.1493 1.8426 1.8426 4.4191 4.4191 8.0197 8.0197 19.0904 19.0904 24.1745 24.1745 27.4923 27.4923 28.5723 28.5723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.1925-0.5443 ( 347 PWs) bands (ev): -0.7103 -0.7103 2.4030 2.4030 3.9590 3.9590 8.6430 8.6430 19.7155 19.7155 26.2559 26.2559 26.8753 26.8753 28.3216 28.3216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.1925-0.4423 ( 341 PWs) bands (ev): -2.1501 -2.1501 2.6883 2.6883 5.4393 5.4393 9.4812 9.4812 20.5490 20.5490 24.6042 24.6042 26.5313 26.5313 28.1989 28.1989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.1925-0.3402 ( 336 PWs) bands (ev): -3.4444 -3.4444 2.8011 2.8011 7.6608 7.6608 10.3682 10.3682 21.4220 21.4220 22.9142 22.9142 24.3821 24.3821 28.2670 28.2670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.1925-0.2381 ( 344 PWs) bands (ev): -4.4492 -4.4492 3.2227 3.2227 9.7265 9.7265 10.9967 10.9967 21.7505 21.7505 21.9445 21.9445 22.6379 22.6379 28.4225 28.4225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4167-0.2406-0.1701 ( 344 PWs) bands (ev): -3.5375 -3.5375 1.4622 1.4622 10.6458 10.6458 10.6539 10.6539 21.7874 21.7874 21.7953 21.7953 22.1407 22.1407 28.9331 28.9331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4167-0.2406-0.0680 ( 342 PWs) bands (ev): -3.9206 -3.9206 2.3856 2.3856 10.1481 10.1481 10.3326 10.3326 21.1319 21.1319 22.6449 22.6449 22.7760 22.7760 28.3318 28.3318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4167-0.2406 0.0340 ( 334 PWs) bands (ev): -3.9594 -3.9594 3.5641 3.5641 9.0631 9.0631 9.2764 9.2764 20.0361 20.0361 24.3391 24.3391 24.4587 24.4587 26.0389 26.0389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4167-0.2406 0.1361 ( 336 PWs) bands (ev): -3.6403 -3.6403 4.7068 4.7068 7.5857 7.5857 8.3881 8.3881 18.9160 18.9160 23.0621 23.0621 26.3404 26.3404 26.4613 26.4613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4167-0.2406 0.2381 ( 333 PWs) bands (ev): -2.9641 -2.9641 4.6535 4.6535 7.1160 7.1160 7.6899 7.6899 17.9692 17.9692 20.6064 20.6064 28.1514 28.1514 28.2096 28.2096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4167-0.2406 0.3402 ( 335 PWs) bands (ev): -1.9455 -1.9455 3.3387 3.3387 7.2794 7.2794 7.2800 7.2800 17.5827 17.5827 19.2704 19.2704 29.3285 29.3285 29.3293 29.3293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4167-0.2406-0.7825 ( 340 PWs) bands (ev): -0.6260 -0.6260 1.9892 1.9892 6.4800 6.4800 7.1988 7.1988 18.1394 18.1394 19.2705 19.2705 29.6036 29.6036 29.7388 29.7388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4167-0.2406-0.6804 ( 343 PWs) bands (ev): 0.6734 0.6734 1.0366 1.0366 5.0718 5.0718 7.4537 7.4537 18.5409 18.5409 21.2611 21.2611 28.9465 28.9465 29.5361 29.5361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4167-0.2406-0.5784 ( 345 PWs) bands (ev): -0.1493 -0.1493 1.8426 1.8426 4.4191 4.4191 8.0197 8.0197 19.0904 19.0904 24.1745 24.1745 27.4923 27.4923 28.5723 28.5723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4167-0.2406-0.4763 ( 346 PWs) bands (ev): -1.0164 -1.0164 1.2674 1.2674 5.8443 5.8443 8.8301 8.8301 19.9173 19.9173 25.5459 25.5459 26.5926 26.5926 27.2389 27.2389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4167-0.2406-0.3742 ( 342 PWs) bands (ev): -1.9485 -1.9485 0.8090 0.8090 7.8594 7.8594 9.7411 9.7411 20.8976 20.8976 23.5810 23.5810 24.5542 24.5542 28.7691 28.7691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4167-0.2406-0.2722 ( 342 PWs) bands (ev): -2.8485 -2.8485 0.9047 0.9047 9.6718 9.6718 10.4735 10.4735 21.7079 21.7079 22.1546 22.1546 22.8228 22.8228 28.9464 28.9464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2887 0.2041 ( 344 PWs) bands (ev): -2.3545 -2.3545 -0.0361 -0.0361 10.5238 10.5238 10.5318 10.5318 21.8119 21.8119 21.8197 21.8197 22.2065 22.2065 29.0294 29.0294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2887 0.3062 ( 342 PWs) bands (ev): -2.3998 -2.3998 0.3512 0.3512 9.8824 9.8824 10.1801 10.1801 21.4253 21.4253 22.4483 22.4483 22.8633 22.8633 28.9217 28.9217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2887 0.4082 ( 335 PWs) bands (ev): -2.3784 -2.3784 1.3254 1.3254 8.3457 8.3457 9.3631 9.3631 20.4604 20.4604 24.0711 24.0711 24.5757 24.5757 27.6275 27.6275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2887 0.5103 ( 346 PWs) bands (ev): -2.1108 -2.1108 2.5519 2.5519 6.5944 6.5944 8.4522 8.4522 19.4427 19.4427 24.7874 24.7874 26.1504 26.1504 26.6662 26.6662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2887 0.6124 ( 338 PWs) bands (ev): -1.5302 -1.5302 3.1200 3.1200 5.6813 5.6813 7.6909 7.6909 18.6321 18.6321 21.7187 21.7187 28.1594 28.1594 28.5377 28.5377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2887 0.7144 ( 340 PWs) bands (ev): -0.6260 -0.6260 1.9892 1.9892 6.4800 6.4800 7.1988 7.1988 18.1394 18.1394 19.2705 19.2705 29.6036 29.6036 29.7388 29.7388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2887-0.4082 ( 342 PWs) bands (ev): 0.5774 0.5774 0.5774 0.5774 7.0297 7.0297 7.0297 7.0297 18.1278 18.1278 18.1278 18.1278 30.1262 30.1262 30.1262 30.1262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.0000-0.1021 ( 333 PWs) bands (ev): -7.4245 -7.4245 10.4401 10.4401 11.6187 11.6187 12.3876 12.3876 19.0384 19.0384 21.1377 21.1377 21.1560 21.1560 26.8604 26.8604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.1443-0.1021 ( 333 PWs) bands (ev): -7.4245 -7.4245 10.4402 10.4402 11.6187 11.6187 12.3876 12.3876 19.0384 19.0384 21.1377 21.1377 21.1560 21.1560 26.8604 26.8604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.1443 0.0000 ( 333 PWs) bands (ev): -7.6156 -7.6156 11.0920 11.0920 11.5902 11.5902 13.0048 13.0048 19.4566 19.4566 20.2567 20.2567 20.6013 20.6013 26.9970 26.9970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.0000 0.2041 ( 334 PWs) bands (ev): -6.8536 -6.8536 9.3321 9.3321 10.0103 10.0103 11.9884 11.9884 19.2751 19.2751 22.1252 22.1252 22.3152 22.3152 26.5150 26.5150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.1443 0.2041 ( 334 PWs) bands (ev): -6.8536 -6.8536 9.3321 9.3321 10.0103 10.0103 11.9884 11.9884 19.2751 19.2751 22.1252 22.1252 22.3152 22.3152 26.5150 26.5150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.0000 0.3062 ( 336 PWs) bands (ev): -5.9119 -5.9119 6.9540 6.9540 9.1553 9.1553 11.3267 11.3267 20.1385 20.1385 22.6238 22.6238 23.4204 23.4204 26.3624 26.3624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.1443 0.3062 ( 336 PWs) bands (ev): -5.9119 -5.9119 6.9540 6.9540 9.1553 9.1553 11.3267 11.3267 20.1385 20.1385 22.6238 22.6238 23.4204 23.4204 26.3624 26.3624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.0000 0.4082 ( 337 PWs) bands (ev): -4.6221 -4.6221 4.3175 4.3175 8.7619 8.7619 10.5515 10.5515 20.9617 20.9617 22.6538 22.6538 24.0854 24.0854 26.9659 26.9659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.1443 0.4082 ( 337 PWs) bands (ev): -4.6221 -4.6221 4.3175 4.3175 8.7619 8.7619 10.5515 10.5515 20.9617 20.9617 22.6538 22.6538 24.0854 24.0854 26.9659 26.9659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.0000-0.7144 ( 339 PWs) bands (ev): -3.0623 -3.0623 1.8864 1.8864 8.6293 8.6293 9.9195 9.9195 21.4138 21.4138 22.4667 22.4667 24.3775 24.3775 28.1227 28.1227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.1443-0.7144 ( 339 PWs) bands (ev): -3.0623 -3.0623 1.8864 1.8864 8.6293 8.6293 9.9195 9.9195 21.4138 21.4138 22.4667 22.4667 24.3776 24.3776 28.1227 28.1227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.1443-0.6124 ( 342 PWs) bands (ev): -1.9032 -1.9032 0.4281 0.4281 8.6288 8.6288 9.6555 9.6555 21.5528 21.5528 22.3562 22.3562 24.4596 24.4596 28.7944 28.7944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.0481-0.1361 ( 337 PWs) bands (ev): -6.6017 -6.6017 7.7505 7.7505 10.8975 10.8975 11.7235 11.7235 19.8914 19.8914 22.0206 22.0206 22.0846 22.0846 27.0675 27.0675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1925-0.1361 ( 337 PWs) bands (ev): -6.6017 -6.6017 7.7505 7.7505 10.8975 10.8975 11.7235 11.7235 19.8914 19.8914 22.0206 22.0206 22.0846 22.0846 27.0675 27.0675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.0481-0.0340 ( 333 PWs) bands (ev): -6.9173 -6.9173 8.6777 8.6777 10.6510 10.6510 12.4450 12.4450 20.2260 20.2260 21.3548 21.3548 21.4968 21.4968 27.2743 27.2743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1925-0.0340 ( 333 PWs) bands (ev): -6.9173 -6.9173 8.6777 8.6777 10.6510 10.6510 12.4450 12.4450 20.2260 20.2260 21.3548 21.3548 21.4967 21.4967 27.2743 27.2743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.0481 0.0680 ( 334 PWs) bands (ev): -6.8536 -6.8536 9.3321 9.3321 10.0103 10.0103 11.9884 11.9884 19.2751 19.2751 22.1253 22.1253 22.3152 22.3152 26.5150 26.5150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1925 0.0680 ( 334 PWs) bands (ev): -6.8536 -6.8536 9.3321 9.3321 10.0103 10.0103 11.9884 11.9884 19.2751 19.2751 22.1252 22.1252 22.3152 22.3152 26.5150 26.5150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.0481 0.1701 ( 338 PWs) bands (ev): -6.4113 -6.4113 8.6736 8.6736 10.0080 10.0080 10.6645 10.6645 18.5433 18.5433 23.4578 23.4578 23.5061 23.5062 25.2725 25.2725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1925 0.1701 ( 338 PWs) bands (ev): -6.4113 -6.4113 8.6736 8.6736 10.0080 10.0080 10.6645 10.6645 18.5433 18.5433 23.4578 23.4578 23.5062 23.5062 25.2725 25.2725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.0481 0.2722 ( 335 PWs) bands (ev): -5.5975 -5.5975 7.5878 7.5878 8.5115 8.5115 10.0977 10.0977 18.8400 18.8400 24.1476 24.1476 24.3421 24.3421 24.9150 24.9150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1925 0.2722 ( 335 PWs) bands (ev): -5.5975 -5.5975 7.5878 7.5878 8.5115 8.5115 10.0977 10.0977 18.8400 18.8400 24.1476 24.1476 24.3421 24.3421 24.9150 24.9150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.0481 0.3742 ( 337 PWs) bands (ev): -4.4300 -4.4300 5.4515 5.4515 7.7508 7.7508 9.3656 9.3656 19.7551 19.7551 23.9808 23.9808 24.5895 24.5895 25.9936 25.9936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1925 0.3742 ( 337 PWs) bands (ev): -4.4300 -4.4300 5.4515 5.4515 7.7508 7.7508 9.3656 9.3656 19.7551 19.7551 23.9808 23.9808 24.5895 24.5895 25.9936 25.9936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.0481-0.7485 ( 333 PWs) bands (ev): -2.9601 -2.9601 3.1077 3.1077 7.3546 7.3546 8.7513 8.7513 20.4533 20.4533 24.0066 24.0066 25.4654 25.4654 26.6220 26.6220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1925-0.7485 ( 333 PWs) bands (ev): -2.9601 -2.9601 3.1077 3.1077 7.3546 7.3546 8.7513 8.7513 20.4533 20.4533 24.0066 24.0066 25.4654 25.4654 26.6221 26.6221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.0481-0.6464 ( 344 PWs) bands (ev): -1.4895 -1.4895 1.2133 1.2133 6.9513 6.9513 8.6538 8.6538 20.8904 20.8904 23.7142 23.7142 26.3649 26.3649 27.6093 27.6093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1925-0.6464 ( 344 PWs) bands (ev): -1.4895 -1.4895 1.2133 1.2133 6.9514 6.9514 8.6538 8.6538 20.8904 20.8904 23.7142 23.7142 26.3650 26.3650 27.6093 27.6093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.0481-0.5443 ( 343 PWs) bands (ev): -1.9307 -1.9307 1.7613 1.7613 6.6167 6.6167 9.0614 9.0614 21.3762 21.3762 23.2136 23.2136 26.2585 26.2585 28.1480 28.1480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1925-0.5443 ( 343 PWs) bands (ev): -1.9307 -1.9307 1.7613 1.7613 6.6167 6.6167 9.0614 9.0614 21.3762 21.3762 23.2136 23.2136 26.2585 26.2585 28.1480 28.1480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.0481-0.4423 ( 341 PWs) bands (ev): -3.4863 -3.4863 3.9316 3.9316 6.5433 6.5433 9.7834 9.7834 21.9364 21.9364 22.4388 22.4388 25.8576 25.8576 26.8590 26.8590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1925-0.4423 ( 341 PWs) bands (ev): -3.4863 -3.4863 3.9316 3.9316 6.5433 6.5433 9.7834 9.7834 21.9364 21.9364 22.4388 22.4388 25.8576 25.8576 26.8589 26.8589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.0481-0.3402 ( 338 PWs) bands (ev): -4.8617 -4.8617 6.0632 6.0632 7.0960 7.0960 10.6315 10.6315 21.1787 21.1787 22.5546 22.5546 24.9647 24.9647 26.0124 26.0124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1925-0.3402 ( 338 PWs) bands (ev): -4.8617 -4.8617 6.0632 6.0632 7.0959 7.0959 10.6315 10.6315 21.1787 21.1787 22.5546 22.5546 24.9647 24.9647 26.0123 26.0123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.0481-0.2381 ( 336 PWs) bands (ev): -5.9119 -5.9119 6.9540 6.9540 9.1553 9.1553 11.3267 11.3267 20.1385 20.1385 22.6238 22.6238 23.4204 23.4204 26.3624 26.3624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1925-0.2381 ( 336 PWs) bands (ev): -5.9119 -5.9119 6.9540 6.9540 9.1553 9.1553 11.3267 11.3267 20.1385 20.1385 22.6238 22.6238 23.4204 23.4204 26.3624 26.3624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.0962-0.1701 ( 337 PWs) bands (ev): -5.4182 -5.4182 4.9805 4.9805 10.3907 10.3907 10.9755 10.9755 20.6706 20.6706 22.5249 22.5249 22.5911 22.5911 27.5633 27.5633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2406-0.1701 ( 337 PWs) bands (ev): -5.4182 -5.4182 4.9805 4.9805 10.3907 10.3907 10.9755 10.9755 20.6706 20.6706 22.5249 22.5249 22.5911 22.5911 27.5633 27.5633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.0962-0.0680 ( 339 PWs) bands (ev): -5.8515 -5.8515 5.9026 5.9026 10.0561 10.0561 11.6927 11.6927 21.1088 21.1088 21.9322 21.9322 22.2015 22.2015 27.7414 27.7414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2406-0.0680 ( 339 PWs) bands (ev): -5.8515 -5.8515 5.9026 5.9026 10.0561 10.0561 11.6927 11.6927 21.1088 21.1088 21.9322 21.9322 22.2015 22.2015 27.7414 27.7414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.0962 0.0340 ( 336 PWs) bands (ev): -5.9119 -5.9119 6.9540 6.9540 9.1553 9.1553 11.3267 11.3267 20.1385 20.1385 22.6238 22.6238 23.4204 23.4204 26.3624 26.3624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2406 0.0340 ( 336 PWs) bands (ev): -5.9119 -5.9119 6.9540 6.9540 9.1553 9.1553 11.3267 11.3267 20.1385 20.1385 22.6238 22.6238 23.4204 23.4204 26.3624 26.3624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.0962 0.1361 ( 335 PWs) bands (ev): -5.5975 -5.5975 7.5878 7.5878 8.5115 8.5115 10.0977 10.0977 18.8400 18.8400 24.1476 24.1476 24.3421 24.3421 24.9150 24.9150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2406 0.1361 ( 335 PWs) bands (ev): -5.5975 -5.5975 7.5878 7.5878 8.5115 8.5115 10.0977 10.0977 18.8400 18.8400 24.1476 24.1476 24.3421 24.3421 24.9150 24.9150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.0962 0.2381 ( 337 PWs) bands (ev): -4.9132 -4.9132 6.9076 6.9076 8.5921 8.5922 8.6471 8.6471 18.1287 18.1287 22.7186 22.7186 25.9399 25.9399 25.9466 25.9466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2406 0.2381 ( 337 PWs) bands (ev): -4.9132 -4.9132 6.9076 6.9076 8.5921 8.5921 8.6471 8.6471 18.1287 18.1287 22.7186 22.7186 25.9399 25.9399 25.9466 25.9466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.0962 0.3402 ( 336 PWs) bands (ev): -3.8735 -3.8735 5.7121 5.7121 7.3661 7.3661 8.1566 8.1566 18.5668 18.5668 21.9472 21.9472 26.3717 26.3717 27.4048 27.4048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2406 0.3402 ( 336 PWs) bands (ev): -3.8735 -3.8735 5.7121 5.7121 7.3661 7.3661 8.1566 8.1566 18.5668 18.5668 21.9472 21.9472 26.3717 26.3717 27.4048 27.4048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.0962-0.7825 ( 337 PWs) bands (ev): -2.5164 -2.5164 4.0301 4.0301 6.3542 6.3542 7.6317 7.6317 19.4995 19.4995 22.4337 22.4337 26.3390 26.3390 28.2005 28.2005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2406-0.7825 ( 337 PWs) bands (ev): -2.5164 -2.5164 4.0301 4.0301 6.3542 6.3542 7.6317 7.6317 19.4995 19.4995 22.4337 22.4337 26.3390 26.3390 28.2005 28.2005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.0962-0.6804 ( 346 PWs) bands (ev): -0.9970 -0.9970 2.2660 2.2660 5.3824 5.3824 7.6589 7.6589 20.0468 20.0468 24.3873 24.3873 26.0312 26.0312 28.2359 28.2359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2406-0.6804 ( 346 PWs) bands (ev): -0.9970 -0.9970 2.2660 2.2660 5.3824 5.3824 7.6589 7.6589 20.0468 20.0468 24.3873 24.3873 26.0312 26.0312 28.2360 28.2360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.0962-0.5784 ( 343 PWs) bands (ev): -0.6489 -0.6489 1.9466 1.9466 4.7065 4.7065 8.1185 8.1185 20.5676 20.5676 25.2234 25.2234 26.9574 26.9574 27.6571 27.6571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2406-0.5784 ( 343 PWs) bands (ev): -0.6489 -0.6489 1.9466 1.9466 4.7065 4.7065 8.1185 8.1185 20.5676 20.5676 25.2234 25.2234 26.9575 26.9575 27.6571 27.6571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.0962-0.4763 ( 339 PWs) bands (ev): -2.0695 -2.0695 3.4423 3.4423 4.7446 4.7446 8.8786 8.8786 21.2617 21.2617 23.9980 23.9980 26.8640 26.8640 27.6727 27.6727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2406-0.4763 ( 339 PWs) bands (ev): -2.0695 -2.0695 3.4423 3.4423 4.7445 4.7445 8.8786 8.8786 21.2617 21.2617 23.9980 23.9980 26.8640 26.8640 27.6727 27.6727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.0962-0.3742 ( 341 PWs) bands (ev): -3.4863 -3.4863 3.9316 3.9316 6.5433 6.5433 9.7834 9.7834 21.9364 21.9364 22.4388 22.4388 25.8576 25.8576 26.8589 26.8589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2406-0.3742 ( 341 PWs) bands (ev): -3.4863 -3.4863 3.9316 3.9316 6.5433 6.5433 9.7834 9.7834 21.9364 21.9364 22.4388 22.4388 25.8576 25.8576 26.8590 26.8590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.0962-0.2722 ( 337 PWs) bands (ev): -4.6221 -4.6221 4.3175 4.3175 8.7619 8.7619 10.5515 10.5515 20.9617 20.9617 22.6538 22.6538 24.0854 24.0854 26.9659 26.9659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2406-0.2722 ( 337 PWs) bands (ev): -4.6221 -4.6221 4.3175 4.3175 8.7619 8.7619 10.5515 10.5515 20.9617 20.9617 22.6538 22.6538 24.0854 24.0854 26.9659 26.9659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4167-0.1443-0.2041 ( 342 PWs) bands (ev): -3.9206 -3.9206 2.3856 2.3856 10.1481 10.1481 10.3326 10.3326 21.1319 21.1319 22.6449 22.6449 22.7760 22.7760 28.3318 28.3318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2887-0.2041 ( 342 PWs) bands (ev): -3.9206 -3.9206 2.3856 2.3856 10.1481 10.1481 10.3326 10.3326 21.1319 21.1319 22.6449 22.6449 22.7759 22.7759 28.3318 28.3318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4167-0.1443-0.1021 ( 344 PWs) bands (ev): -4.4492 -4.4492 3.2227 3.2227 9.7265 9.7265 10.9967 10.9967 21.7505 21.7505 21.9445 21.9445 22.6379 22.6379 28.4225 28.4225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2887-0.1021 ( 344 PWs) bands (ev): -4.4492 -4.4492 3.2227 3.2227 9.7265 9.7265 10.9967 10.9967 21.7505 21.7505 21.9444 21.9444 22.6379 22.6379 28.4225 28.4225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4167-0.1443 0.0000 ( 337 PWs) bands (ev): -4.6221 -4.6221 4.3175 4.3175 8.7619 8.7619 10.5515 10.5515 20.9617 20.9617 22.6538 22.6538 24.0854 24.0854 26.9659 26.9659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2887-0.0000 ( 337 PWs) bands (ev): -4.6221 -4.6221 4.3175 4.3175 8.7619 8.7619 10.5515 10.5515 20.9617 20.9617 22.6538 22.6538 24.0854 24.0854 26.9659 26.9659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4167-0.1443 0.1021 ( 337 PWs) bands (ev): -4.4300 -4.4300 5.4515 5.4515 7.7508 7.7508 9.3656 9.3656 19.7551 19.7551 23.9808 23.9808 24.5896 24.5896 25.9936 25.9936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2887 0.1021 ( 337 PWs) bands (ev): -4.4300 -4.4300 5.4515 5.4515 7.7508 7.7508 9.3656 9.3656 19.7551 19.7551 23.9808 23.9808 24.5895 24.5895 25.9936 25.9936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4167-0.1443 0.2041 ( 336 PWs) bands (ev): -3.8735 -3.8735 5.7121 5.7121 7.3661 7.3661 8.1566 8.1566 18.5668 18.5668 21.9472 21.9472 26.3717 26.3717 27.4048 27.4048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2887 0.2041 ( 336 PWs) bands (ev): -3.8735 -3.8735 5.7121 5.7121 7.3661 7.3661 8.1566 8.1566 18.5668 18.5668 21.9472 21.9472 26.3717 26.3717 27.4048 27.4048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4167-0.1443 0.3062 ( 333 PWs) bands (ev): -2.9641 -2.9641 4.6535 4.6535 7.1160 7.1160 7.6899 7.6899 17.9692 17.9692 20.6064 20.6064 28.1514 28.1514 28.2096 28.2096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2887 0.3062 ( 333 PWs) bands (ev): -2.9641 -2.9641 4.6535 4.6535 7.1160 7.1160 7.6899 7.6899 17.9692 17.9692 20.6064 20.6064 28.1514 28.1514 28.2096 28.2096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4167-0.1443-0.8165 ( 336 PWs) bands (ev): -1.7312 -1.7312 3.3422 3.3422 6.6799 6.6799 6.9487 6.9487 18.6220 18.6220 20.2064 20.2064 28.3713 28.3713 29.2471 29.2471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2887-0.8165 ( 336 PWs) bands (ev): -1.7312 -1.7312 3.3422 3.3422 6.6799 6.6799 6.9487 6.9487 18.6220 18.6220 20.2064 20.2064 28.3713 28.3713 29.2471 29.2471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4167-0.1443-0.7144 ( 344 PWs) bands (ev): -0.2690 -0.2690 2.1082 2.1082 5.3151 5.3151 6.9173 6.9173 19.4243 19.4243 21.4713 21.4713 28.1399 28.1399 29.1717 29.1717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2887-0.7144 ( 344 PWs) bands (ev): -0.2690 -0.2690 2.1082 2.1082 5.3151 5.3151 6.9173 6.9173 19.4243 19.4243 21.4713 21.4713 28.1399 28.1399 29.1717 29.1717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4167-0.1443-0.6124 ( 344 PWs) bands (ev): 0.4784 0.4784 1.6459 1.6459 4.1317 4.1317 7.3620 7.3620 19.8949 19.8949 24.1421 24.1421 27.2324 27.2324 28.3527 28.3527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2887-0.6124 ( 344 PWs) bands (ev): 0.4784 0.4784 1.6459 1.6459 4.1317 4.1317 7.3620 7.3620 19.8949 19.8949 24.1421 24.1421 27.2324 27.2324 28.3527 28.3527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4167-0.1443-0.5103 ( 343 PWs) bands (ev): -0.6489 -0.6489 1.9466 1.9466 4.7065 4.7065 8.1185 8.1185 20.5676 20.5676 25.2234 25.2234 26.9574 26.9574 27.6571 27.6571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2887-0.5103 ( 343 PWs) bands (ev): -0.6489 -0.6489 1.9466 1.9466 4.7065 4.7065 8.1185 8.1185 20.5676 20.5676 25.2234 25.2234 26.9575 26.9575 27.6571 27.6571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4167-0.1443-0.4082 ( 343 PWs) bands (ev): -1.9307 -1.9307 1.7613 1.7613 6.6168 6.6168 9.0614 9.0614 21.3762 21.3762 23.2136 23.2136 26.2585 26.2585 28.1479 28.1479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2887-0.4082 ( 343 PWs) bands (ev): -1.9307 -1.9307 1.7613 1.7613 6.6167 6.6167 9.0614 9.0614 21.3762 21.3762 23.2136 23.2136 26.2585 26.2585 28.1480 28.1480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4167-0.1443-0.3062 ( 339 PWs) bands (ev): -3.0623 -3.0623 1.8864 1.8864 8.6293 8.6293 9.9195 9.9195 21.4138 21.4138 22.4667 22.4667 24.3775 24.3775 28.1227 28.1227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2887-0.3062 ( 339 PWs) bands (ev): -3.0623 -3.0623 1.8864 1.8864 8.6293 8.6293 9.9195 9.9195 21.4138 21.4138 22.4667 22.4667 24.3775 24.3775 28.1227 28.1227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.3849 0.1701 ( 342 PWs) bands (ev): -2.3998 -2.3998 0.3512 0.3512 9.8824 9.8824 10.1801 10.1801 21.4253 21.4253 22.4483 22.4483 22.8633 22.8633 28.9217 28.9217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5833 0.2406 0.1701 ( 342 PWs) bands (ev): -2.3998 -2.3998 0.3512 0.3512 9.8824 9.8824 10.1801 10.1801 21.4253 21.4253 22.4483 22.4483 22.8633 22.8633 28.9217 28.9217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.3849 0.2722 ( 342 PWs) bands (ev): -2.8485 -2.8485 0.9047 0.9047 9.6718 9.6718 10.4735 10.4735 21.7079 21.7079 22.1546 22.1546 22.8228 22.8228 28.9464 28.9464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5833 0.2406 0.2722 ( 342 PWs) bands (ev): -2.8485 -2.8485 0.9048 0.9048 9.6718 9.6718 10.4735 10.4735 21.7079 21.7079 22.1546 22.1546 22.8228 22.8228 28.9464 28.9464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.3849 0.3742 ( 339 PWs) bands (ev): -3.0623 -3.0623 1.8864 1.8864 8.6293 8.6293 9.9195 9.9195 21.4138 21.4138 22.4667 22.4667 24.3775 24.3775 28.1227 28.1227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5833 0.2406 0.3742 ( 339 PWs) bands (ev): -3.0623 -3.0623 1.8864 1.8864 8.6293 8.6293 9.9195 9.9195 21.4138 21.4138 22.4667 22.4667 24.3776 24.3776 28.1227 28.1227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.3849 0.4763 ( 333 PWs) bands (ev): -2.9601 -2.9601 3.1077 3.1077 7.3546 7.3546 8.7513 8.7513 20.4533 20.4533 24.0066 24.0066 25.4654 25.4654 26.6220 26.6220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5833 0.2406 0.4763 ( 333 PWs) bands (ev): -2.9601 -2.9601 3.1077 3.1077 7.3546 7.3546 8.7513 8.7513 20.4533 20.4533 24.0066 24.0066 25.4654 25.4654 26.6221 26.6221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.3849 0.5784 ( 337 PWs) bands (ev): -2.5164 -2.5164 4.0301 4.0301 6.3542 6.3542 7.6317 7.6317 19.4995 19.4995 22.4337 22.4337 26.3390 26.3390 28.2005 28.2005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5833 0.2406 0.5784 ( 337 PWs) bands (ev): -2.5164 -2.5164 4.0301 4.0301 6.3542 6.3542 7.6317 7.6317 19.4995 19.4995 22.4337 22.4337 26.3390 26.3390 28.2005 28.2005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.3849 0.6804 ( 336 PWs) bands (ev): -1.7312 -1.7312 3.3422 3.3422 6.6799 6.6799 6.9487 6.9487 18.6220 18.6220 20.2064 20.2064 28.3713 28.3713 29.2471 29.2471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5833 0.2406 0.6804 ( 336 PWs) bands (ev): -1.7312 -1.7312 3.3422 3.3422 6.6799 6.6799 6.9487 6.9487 18.6220 18.6220 20.2064 20.2064 28.3713 28.3713 29.2471 29.2471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.3849-0.4423 ( 340 PWs) bands (ev): -0.6260 -0.6260 1.9892 1.9892 6.4800 6.4800 7.1988 7.1988 18.1394 18.1394 19.2705 19.2705 29.6036 29.6036 29.7388 29.7388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5833 0.2406-0.4423 ( 340 PWs) bands (ev): -0.6260 -0.6260 1.9892 1.9892 6.4800 6.4800 7.1988 7.1988 18.1394 18.1394 19.2705 19.2705 29.6036 29.6036 29.7388 29.7388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.3849-0.3402 ( 346 PWs) bands (ev): 0.7361 0.7361 0.7367 0.7367 6.5136 6.5136 6.5149 6.5149 19.1297 19.1297 19.1308 19.1308 29.6053 29.6053 29.6080 29.6080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5833 0.2406-0.3402 ( 346 PWs) bands (ev): 0.7361 0.7361 0.7367 0.7367 6.5136 6.5136 6.5149 6.5149 19.1297 19.1297 19.1308 19.1308 29.6053 29.6053 29.6080 29.6080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.3849-0.2381 ( 344 PWs) bands (ev): -0.2690 -0.2690 2.1082 2.1082 5.3151 5.3151 6.9173 6.9173 19.4243 19.4243 21.4713 21.4713 28.1400 28.1400 29.1717 29.1717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5833 0.2406-0.2381 ( 344 PWs) bands (ev): -0.2690 -0.2690 2.1082 2.1082 5.3151 5.3151 6.9173 6.9173 19.4243 19.4243 21.4713 21.4713 28.1400 28.1400 29.1717 29.1717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.3849-0.1361 ( 346 PWs) bands (ev): -0.9970 -0.9970 2.2660 2.2660 5.3824 5.3824 7.6589 7.6589 20.0468 20.0468 24.3873 24.3873 26.0312 26.0312 28.2359 28.2359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5833 0.2406-0.1361 ( 346 PWs) bands (ev): -0.9970 -0.9970 2.2660 2.2660 5.3824 5.3824 7.6589 7.6589 20.0468 20.0468 24.3873 24.3873 26.0312 26.0312 28.2359 28.2359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.3849-0.0340 ( 344 PWs) bands (ev): -1.4895 -1.4895 1.2133 1.2133 6.9514 6.9514 8.6538 8.6538 20.8904 20.8904 23.7142 23.7142 26.3650 26.3650 27.6093 27.6093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5833 0.2406-0.0340 ( 344 PWs) bands (ev): -1.4895 -1.4895 1.2133 1.2133 6.9513 6.9513 8.6538 8.6538 20.8904 20.8904 23.7143 23.7143 26.3649 26.3649 27.6093 27.6093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.3849 0.0680 ( 342 PWs) bands (ev): -1.9032 -1.9032 0.4280 0.4280 8.6288 8.6288 9.6555 9.6555 21.5529 21.5529 22.3562 22.3562 24.4596 24.4596 28.7943 28.7943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5833 0.2406 0.0680 ( 342 PWs) bands (ev): -1.9032 -1.9032 0.4281 0.4281 8.6288 8.6288 9.6555 9.6555 21.5528 21.5528 22.3562 22.3562 24.4596 24.4596 28.7944 28.7944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.0000-0.2041 ( 335 PWs) bands (ev): -5.3515 -5.3515 6.1142 6.1142 9.4957 9.4957 9.9076 9.9076 19.3699 19.3699 24.1278 24.1278 24.2006 24.2006 25.1387 25.1387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2887-0.2041 ( 335 PWs) bands (ev): -5.3515 -5.3515 6.1142 6.1142 9.4957 9.4957 9.9076 9.9076 19.3699 19.3699 24.1278 24.1278 24.2006 24.2006 25.1387 25.1387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.0000-0.1021 ( 336 PWs) bands (ev): -5.9119 -5.9119 6.9540 6.9540 9.1553 9.1553 11.3267 11.3267 20.1385 20.1385 22.6238 22.6238 23.4204 23.4204 26.3624 26.3624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2887-0.1021 ( 336 PWs) bands (ev): -5.9119 -5.9119 6.9540 6.9540 9.1553 9.1553 11.3267 11.3267 20.1385 20.1385 22.6238 22.6238 23.4204 23.4204 26.3624 26.3624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2887 0.0000 ( 331 PWs) bands (ev): -6.0998 -6.0998 7.6401 7.6401 8.5257 8.5257 11.9538 11.9538 20.9740 20.9740 21.9790 21.9790 22.7023 22.7023 27.0451 27.0451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.0000 0.3062 ( 337 PWs) bands (ev): -4.4300 -4.4300 5.4515 5.4515 7.7508 7.7508 9.3656 9.3656 19.7551 19.7551 23.9808 23.9808 24.5895 24.5895 25.9936 25.9936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2887 0.3062 ( 337 PWs) bands (ev): -4.4300 -4.4300 5.4515 5.4515 7.7508 7.7508 9.3656 9.3656 19.7551 19.7551 23.9808 23.9808 24.5895 24.5895 25.9936 25.9936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.0000-0.8165 ( 334 PWs) bands (ev): -3.1755 -3.1755 4.6464 4.6464 6.0224 6.0224 8.5272 8.5272 21.0550 21.0550 23.3569 23.3569 24.7736 24.7736 27.4972 27.4972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2887-0.8165 ( 334 PWs) bands (ev): -3.1755 -3.1755 4.6464 4.6464 6.0224 6.0224 8.5272 8.5272 21.0550 21.0550 23.3569 23.3569 24.7736 24.7736 27.4972 27.4972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.0000-0.7144 ( 343 PWs) bands (ev): -1.6747 -1.6747 2.9008 2.9008 5.5397 5.5397 7.7373 7.7373 22.0254 22.0254 23.2866 23.2866 25.5479 25.5479 28.1169 28.1169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2887-0.7144 ( 343 PWs) bands (ev): -1.6747 -1.6747 2.9008 2.9008 5.5397 5.5397 7.7373 7.7373 22.0254 22.0254 23.2866 23.2866 25.5479 25.5479 28.1169 28.1169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2887-0.6124 ( 346 PWs) bands (ev): -0.5794 -0.5794 1.6231 1.6231 5.5131 5.5131 7.4054 7.4054 22.1517 22.1517 23.3918 23.3918 27.0840 27.0840 27.3336 27.3336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4167-0.0481-0.2381 ( 334 PWs) bands (ev): -3.9594 -3.9594 3.5641 3.5641 9.0631 9.0631 9.2764 9.2764 20.0361 20.0361 24.3391 24.3391 24.4587 24.4587 26.0389 26.0389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3368-0.2381 ( 334 PWs) bands (ev): -3.9594 -3.9594 3.5641 3.5641 9.0631 9.0631 9.2764 9.2764 20.0361 20.0361 24.3391 24.3391 24.4587 24.4587 26.0389 26.0389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4167-0.0481-0.1361 ( 337 PWs) bands (ev): -4.6221 -4.6221 4.3175 4.3175 8.7619 8.7619 10.5515 10.5515 20.9617 20.9617 22.6538 22.6538 24.0854 24.0854 26.9659 26.9659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3368-0.1361 ( 337 PWs) bands (ev): -4.6221 -4.6221 4.3175 4.3175 8.7619 8.7619 10.5515 10.5515 20.9617 20.9617 22.6538 22.6538 24.0854 24.0854 26.9659 26.9659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4167-0.0481-0.0340 ( 338 PWs) bands (ev): -4.9259 -4.9259 5.3023 5.3023 7.7931 7.7931 11.1605 11.1605 21.8820 21.8820 22.0141 22.0141 23.8498 23.8498 27.2915 27.2915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3368-0.0340 ( 338 PWs) bands (ev): -4.9259 -4.9259 5.3023 5.3023 7.7931 7.7931 11.1605 11.1605 21.8820 21.8820 22.0141 22.0141 23.8498 23.8498 27.2915 27.2915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4167-0.0481 0.0680 ( 338 PWs) bands (ev): -4.8617 -4.8617 6.0632 6.0632 7.0960 7.0960 10.6315 10.6315 21.1787 21.1787 22.5546 22.5546 24.9647 24.9647 26.0124 26.0124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3368 0.0680 ( 338 PWs) bands (ev): -4.8617 -4.8617 6.0632 6.0632 7.0959 7.0959 10.6315 10.6315 21.1787 21.1787 22.5546 22.5546 24.9647 24.9647 26.0123 26.0123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4167-0.0481 0.1701 ( 337 PWs) bands (ev): -4.4300 -4.4300 5.4515 5.4515 7.7508 7.7508 9.3656 9.3656 19.7551 19.7551 23.9808 23.9808 24.5896 24.5896 25.9936 25.9936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3368 0.1701 ( 337 PWs) bands (ev): -4.4300 -4.4300 5.4515 5.4515 7.7508 7.7508 9.3656 9.3656 19.7551 19.7551 23.9808 23.9808 24.5895 24.5895 25.9936 25.9936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4167-0.0481 0.2722 ( 336 PWs) bands (ev): -3.6403 -3.6403 4.7068 4.7068 7.5857 7.5857 8.3881 8.3881 18.9159 18.9159 23.0622 23.0622 26.3404 26.3404 26.4613 26.4613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3368 0.2722 ( 336 PWs) bands (ev): -3.6403 -3.6403 4.7068 4.7068 7.5857 7.5857 8.3881 8.3881 18.9160 18.9160 23.0621 23.0621 26.3404 26.3404 26.4613 26.4613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4167-0.0481-0.8505 ( 337 PWs) bands (ev): -2.5164 -2.5164 4.0301 4.0301 6.3542 6.3542 7.6317 7.6317 19.4995 19.4995 22.4337 22.4337 26.3390 26.3390 28.2005 28.2005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3368-0.8505 ( 337 PWs) bands (ev): -2.5164 -2.5164 4.0301 4.0301 6.3542 6.3542 7.6317 7.6317 19.4995 19.4995 22.4337 22.4337 26.3390 26.3390 28.2005 28.2005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4167-0.0481-0.7485 ( 345 PWs) bands (ev): -1.1196 -1.1196 3.1326 3.1326 5.4466 5.4466 6.5432 6.5432 21.1402 21.1402 22.4473 22.4473 26.0473 26.0473 28.7881 28.7881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3368-0.7485 ( 345 PWs) bands (ev): -1.1196 -1.1196 3.1326 3.1326 5.4466 5.4466 6.5432 6.5432 21.1402 21.1402 22.4473 22.4473 26.0473 26.0473 28.7881 28.7881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4167-0.0481-0.6464 ( 344 PWs) bands (ev): 0.2492 0.2492 2.0328 2.0328 4.6663 4.6663 6.2496 6.2496 21.9658 21.9658 24.1682 24.1682 25.7469 25.7469 27.5170 27.5170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3368-0.6464 ( 344 PWs) bands (ev): 0.2492 0.2492 2.0328 2.0328 4.6663 4.6663 6.2496 6.2496 21.9658 21.9658 24.1682 24.1682 25.7469 25.7469 27.5170 27.5170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4167-0.0481-0.5443 ( 343 PWs) bands (ev): -0.2488 -0.2488 2.4570 2.4570 4.3795 4.3795 6.7848 6.7848 22.4282 22.4282 24.2193 24.2193 25.9845 25.9845 27.1589 27.1589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3368-0.5443 ( 343 PWs) bands (ev): -0.2488 -0.2488 2.4571 2.4571 4.3795 4.3795 6.7848 6.7848 22.4282 22.4282 24.2193 24.2193 25.9845 25.9845 27.1589 27.1589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4167-0.0481-0.4423 ( 343 PWs) bands (ev): -1.6747 -1.6747 2.9008 2.9008 5.5397 5.5397 7.7373 7.7373 22.0254 22.0254 23.2866 23.2866 25.5479 25.5479 28.1169 28.1169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3368-0.4423 ( 343 PWs) bands (ev): -1.6747 -1.6747 2.9008 2.9008 5.5397 5.5397 7.7373 7.7373 22.0254 22.0254 23.2866 23.2866 25.5479 25.5479 28.1169 28.1169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4167-0.0481-0.3402 ( 333 PWs) bands (ev): -2.9601 -2.9601 3.1077 3.1077 7.3546 7.3546 8.7513 8.7513 20.4533 20.4533 24.0066 24.0066 25.4654 25.4654 26.6220 26.6220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3368-0.3402 ( 333 PWs) bands (ev): -2.9601 -2.9601 3.1077 3.1077 7.3546 7.3546 8.7513 8.7513 20.4533 20.4533 24.0066 24.0066 25.4654 25.4654 26.6220 26.6220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.4811 0.1361 ( 335 PWs) bands (ev): -2.3784 -2.3784 1.3254 1.3254 8.3457 8.3457 9.3631 9.3631 20.4604 20.4604 24.0711 24.0711 24.5757 24.5757 27.6275 27.6275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.6667 0.1925 0.1361 ( 335 PWs) bands (ev): -2.3785 -2.3785 1.3254 1.3254 8.3457 8.3457 9.3631 9.3631 20.4605 20.4605 24.0711 24.0711 24.5757 24.5757 27.6276 27.6276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.4811 0.2381 ( 339 PWs) bands (ev): -3.0623 -3.0623 1.8864 1.8864 8.6293 8.6293 9.9195 9.9195 21.4138 21.4138 22.4667 22.4667 24.3775 24.3775 28.1227 28.1227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.6667 0.1925 0.2381 ( 339 PWs) bands (ev): -3.0623 -3.0623 1.8864 1.8864 8.6293 8.6293 9.9195 9.9195 21.4138 21.4138 22.4667 22.4667 24.3775 24.3775 28.1227 28.1227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.4811 0.3402 ( 336 PWs) bands (ev): -3.4444 -3.4444 2.8011 2.8011 7.6608 7.6608 10.3682 10.3682 21.4220 21.4220 22.9142 22.9142 24.3821 24.3821 28.2670 28.2670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.6667 0.1925 0.3402 ( 336 PWs) bands (ev): -3.4444 -3.4444 2.8011 2.8011 7.6608 7.6608 10.3682 10.3682 21.4220 21.4220 22.9142 22.9142 24.3821 24.3821 28.2670 28.2670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.4811 0.4423 ( 341 PWs) bands (ev): -3.4863 -3.4863 3.9316 3.9316 6.5433 6.5433 9.7834 9.7834 21.9364 21.9364 22.4388 22.4388 25.8576 25.8576 26.8589 26.8589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.6667 0.1925 0.4423 ( 341 PWs) bands (ev): -3.4863 -3.4863 3.9316 3.9316 6.5433 6.5433 9.7834 9.7834 21.9364 21.9364 22.4388 22.4388 25.8576 25.8576 26.8589 26.8589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.4811 0.5443 ( 334 PWs) bands (ev): -3.1755 -3.1755 4.6463 4.6463 6.0224 6.0224 8.5272 8.5272 21.0550 21.0550 23.3569 23.3569 24.7736 24.7736 27.4971 27.4971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.6667 0.1925 0.5443 ( 334 PWs) bands (ev): -3.1755 -3.1755 4.6464 4.6464 6.0224 6.0224 8.5272 8.5272 21.0550 21.0550 23.3569 23.3569 24.7736 24.7736 27.4972 27.4972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.4811 0.6464 ( 337 PWs) bands (ev): -2.5164 -2.5164 4.0301 4.0301 6.3542 6.3542 7.6317 7.6317 19.4995 19.4995 22.4337 22.4337 26.3390 26.3390 28.2005 28.2005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.6667 0.1925 0.6464 ( 337 PWs) bands (ev): -2.5164 -2.5164 4.0301 4.0301 6.3542 6.3542 7.6317 7.6317 19.4995 19.4995 22.4337 22.4337 26.3390 26.3390 28.2005 28.2005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.4811-0.4763 ( 338 PWs) bands (ev): -1.5302 -1.5302 3.1200 3.1200 5.6812 5.6812 7.6909 7.6909 18.6320 18.6320 21.7187 21.7187 28.1594 28.1594 28.5377 28.5377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.6667 0.1925-0.4763 ( 338 PWs) bands (ev): -1.5302 -1.5302 3.1200 3.1200 5.6812 5.6812 7.6909 7.6909 18.6321 18.6321 21.7187 21.7187 28.1594 28.1594 28.5377 28.5377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.4811-0.3742 ( 344 PWs) bands (ev): -0.2690 -0.2690 2.1082 2.1082 5.3151 5.3151 6.9173 6.9173 19.4243 19.4243 21.4713 21.4713 28.1399 28.1399 29.1717 29.1717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.6667 0.1925-0.3742 ( 344 PWs) bands (ev): -0.2690 -0.2690 2.1082 2.1082 5.3151 5.3151 6.9173 6.9173 19.4243 19.4243 21.4713 21.4713 28.1399 28.1399 29.1717 29.1717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.4811-0.2722 ( 344 PWs) bands (ev): 1.1208 1.1208 1.1220 1.1221 5.5215 5.5215 5.5238 5.5238 21.5810 21.5810 21.5826 21.5826 27.8419 27.8419 27.8465 27.8465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.6667 0.1925-0.2722 ( 344 PWs) bands (ev): 1.1208 1.1208 1.1220 1.1221 5.5215 5.5215 5.5238 5.5238 21.5810 21.5810 21.5826 21.5826 27.8419 27.8419 27.8465 27.8465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.4811-0.1701 ( 344 PWs) bands (ev): 0.2492 0.2492 2.0328 2.0328 4.6663 4.6663 6.2496 6.2496 21.9658 21.9658 24.1682 24.1682 25.7469 25.7469 27.5170 27.5170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.6667 0.1925-0.1701 ( 344 PWs) bands (ev): 0.2492 0.2492 2.0328 2.0328 4.6663 4.6663 6.2496 6.2496 21.9658 21.9658 24.1682 24.1682 25.7469 25.7469 27.5170 27.5170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.4811-0.0680 ( 346 PWs) bands (ev): -0.5794 -0.5794 1.6231 1.6231 5.5131 5.5131 7.4054 7.4054 22.1517 22.1517 23.3918 23.3918 27.0840 27.0840 27.3335 27.3335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.6667 0.1925-0.0680 ( 346 PWs) bands (ev): -0.5794 -0.5794 1.6231 1.6231 5.5131 5.5131 7.4054 7.4054 22.1517 22.1517 23.3918 23.3918 27.0840 27.0840 27.3335 27.3335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.4811 0.0340 ( 344 PWs) bands (ev): -1.4895 -1.4895 1.2133 1.2133 6.9514 6.9514 8.6538 8.6538 20.8904 20.8904 23.7142 23.7142 26.3650 26.3650 27.6093 27.6093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.6667 0.1925 0.0340 ( 344 PWs) bands (ev): -1.4895 -1.4895 1.2133 1.2133 6.9513 6.9513 8.6538 8.6538 20.8904 20.8904 23.7142 23.7142 26.3649 26.3649 27.6093 27.6093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.4330 0.1021 ( 342 PWs) bands (ev): -1.9485 -1.9485 0.8090 0.8090 7.8594 7.8594 9.7411 9.7411 20.8976 20.8976 23.5810 23.5810 24.5542 24.5542 28.7691 28.7691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5833 0.1443 0.1021 ( 342 PWs) bands (ev): -1.9485 -1.9485 0.8090 0.8090 7.8594 7.8594 9.7411 9.7411 20.8976 20.8976 23.5809 23.5809 24.5542 24.5542 28.7691 28.7691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.4330 0.2041 ( 342 PWs) bands (ev): -1.9032 -1.9032 0.4280 0.4280 8.6288 8.6288 9.6555 9.6555 21.5529 21.5529 22.3562 22.3562 24.4596 24.4596 28.7943 28.7943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.4330 0.4082 ( 343 PWs) bands (ev): -1.9307 -1.9307 1.7613 1.7613 6.6168 6.6168 9.0614 9.0614 21.3762 21.3762 23.2136 23.2136 26.2585 26.2585 28.1479 28.1479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5833 0.1443 0.4082 ( 343 PWs) bands (ev): -1.9307 -1.9307 1.7613 1.7613 6.6167 6.6168 9.0614 9.0614 21.3762 21.3762 23.2136 23.2136 26.2585 26.2585 28.1480 28.1480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.4330 0.5103 ( 343 PWs) bands (ev): -1.6747 -1.6747 2.9008 2.9008 5.5397 5.5397 7.7373 7.7373 22.0254 22.0254 23.2866 23.2866 25.5479 25.5479 28.1169 28.1169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5833 0.1443 0.5103 ( 343 PWs) bands (ev): -1.6747 -1.6747 2.9008 2.9008 5.5397 5.5397 7.7373 7.7373 22.0254 22.0254 23.2866 23.2866 25.5479 25.5479 28.1169 28.1169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.4330 0.6124 ( 345 PWs) bands (ev): -1.1196 -1.1196 3.1326 3.1326 5.4466 5.4466 6.5432 6.5432 21.1402 21.1402 22.4473 22.4473 26.0474 26.0474 28.7881 28.7881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5833 0.1443 0.6124 ( 345 PWs) bands (ev): -1.1196 -1.1196 3.1326 3.1326 5.4466 5.4466 6.5432 6.5432 21.1402 21.1402 22.4473 22.4473 26.0473 26.0473 28.7881 28.7881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.4330-0.5103 ( 344 PWs) bands (ev): -0.2690 -0.2690 2.1082 2.1082 5.3151 5.3151 6.9173 6.9173 19.4243 19.4243 21.4713 21.4713 28.1400 28.1400 29.1717 29.1717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5833 0.1443-0.5103 ( 344 PWs) bands (ev): -0.2690 -0.2690 2.1082 2.1082 5.3151 5.3151 6.9173 6.9173 19.4243 19.4243 21.4713 21.4713 28.1399 28.1399 29.1717 29.1717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.4330-0.4082 ( 343 PWs) bands (ev): 0.6734 0.6734 1.0366 1.0366 5.0718 5.0718 7.4537 7.4537 18.5409 18.5409 21.2611 21.2611 28.9465 28.9465 29.5361 29.5361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.5774 0.1021 ( 346 PWs) bands (ev): -2.1108 -2.1108 2.5519 2.5519 6.5944 6.5944 8.4522 8.4522 19.4427 19.4427 24.7874 24.7874 26.1504 26.1504 26.6662 26.6662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.7500 0.1443 0.1021 ( 346 PWs) bands (ev): -2.1108 -2.1108 2.5520 2.5520 6.5944 6.5944 8.4522 8.4522 19.4427 19.4427 24.7874 24.7874 26.1504 26.1504 26.6662 26.6662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.5774 0.2041 ( 333 PWs) bands (ev): -2.9601 -2.9601 3.1077 3.1077 7.3546 7.3546 8.7513 8.7513 20.4533 20.4533 24.0066 24.0066 25.4654 25.4654 26.6220 26.6220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.7500 0.1443 0.2041 ( 333 PWs) bands (ev): -2.9601 -2.9601 3.1077 3.1077 7.3546 7.3546 8.7513 8.7513 20.4533 20.4533 24.0066 24.0066 25.4654 25.4654 26.6220 26.6220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.5774 0.3062 ( 341 PWs) bands (ev): -3.4863 -3.4863 3.9316 3.9316 6.5433 6.5433 9.7834 9.7834 21.9364 21.9364 22.4388 22.4388 25.8576 25.8576 26.8589 26.8589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.7500 0.1443 0.3062 ( 341 PWs) bands (ev): -3.4863 -3.4863 3.9316 3.9316 6.5433 6.5433 9.7834 9.7834 21.9364 21.9364 22.4388 22.4388 25.8576 25.8576 26.8590 26.8590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.7500 0.1443 0.4082 ( 339 PWs) bands (ev): -3.6641 -3.6641 4.6374 4.6374 5.7274 5.7274 10.3173 10.3173 21.2897 21.2897 23.3515 23.3515 25.7005 25.7005 27.2496 27.2496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.5774-0.4082 ( 346 PWs) bands (ev): -0.9970 -0.9970 2.2660 2.2660 5.3824 5.3824 7.6589 7.6589 20.0468 20.0468 24.3873 24.3873 26.0312 26.0312 28.2360 28.2360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.7500 0.1443-0.4082 ( 346 PWs) bands (ev): -0.9970 -0.9970 2.2660 2.2660 5.3824 5.3824 7.6589 7.6589 20.0468 20.0468 24.3873 24.3873 26.0312 26.0312 28.2359 28.2359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.5774-0.3062 ( 344 PWs) bands (ev): 0.2492 0.2492 2.0328 2.0328 4.6663 4.6663 6.2496 6.2496 21.9658 21.9658 24.1682 24.1682 25.7469 25.7469 27.5170 27.5170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.7500 0.1443-0.3062 ( 344 PWs) bands (ev): 0.2492 0.2492 2.0328 2.0328 4.6663 4.6663 6.2496 6.2496 21.9658 21.9658 24.1682 24.1682 25.7469 25.7469 27.5170 27.5170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.7500 0.1443-0.2041 ( 328 PWs) bands (ev): 1.3679 1.3680 1.3697 1.3698 5.0096 5.0096 5.0125 5.0126 23.9799 23.9800 23.9802 23.9803 25.6584 25.6585 25.6654 25.6655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5292 0.0680 ( 346 PWs) bands (ev): -1.0164 -1.0164 1.2674 1.2674 5.8443 5.8443 8.8301 8.8301 19.9173 19.9173 25.5459 25.5459 26.5926 26.5926 27.2389 27.2389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.6667 0.0962 0.0680 ( 346 PWs) bands (ev): -1.0164 -1.0164 1.2674 1.2674 5.8443 5.8443 8.8301 8.8301 19.9173 19.9173 25.5459 25.5459 26.5925 26.5925 27.2389 27.2389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5292 0.1701 ( 344 PWs) bands (ev): -1.4895 -1.4895 1.2133 1.2133 6.9514 6.9514 8.6538 8.6538 20.8904 20.8904 23.7142 23.7142 26.3650 26.3650 27.6093 27.6093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.6667 0.0962 0.1701 ( 344 PWs) bands (ev): -1.4895 -1.4895 1.2133 1.2133 6.9513 6.9513 8.6538 8.6538 20.8904 20.8904 23.7142 23.7142 26.3649 26.3649 27.6093 27.6093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5292 0.2722 ( 343 PWs) bands (ev): -1.9307 -1.9307 1.7613 1.7613 6.6168 6.6168 9.0614 9.0614 21.3762 21.3762 23.2136 23.2136 26.2585 26.2585 28.1479 28.1479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.6667 0.0962 0.2722 ( 343 PWs) bands (ev): -1.9307 -1.9307 1.7613 1.7613 6.6167 6.6167 9.0614 9.0614 21.3762 21.3762 23.2136 23.2136 26.2585 26.2585 28.1480 28.1480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5292 0.3742 ( 341 PWs) bands (ev): -2.1501 -2.1501 2.6883 2.6883 5.4393 5.4393 9.4812 9.4812 20.5490 20.5490 24.6042 24.6042 26.5313 26.5313 28.1989 28.1989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.6667 0.0962 0.3742 ( 341 PWs) bands (ev): -2.1501 -2.1501 2.6883 2.6883 5.4393 5.4393 9.4812 9.4812 20.5490 20.5490 24.6042 24.6042 26.5313 26.5313 28.1990 28.1990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5292 0.4763 ( 339 PWs) bands (ev): -2.0695 -2.0695 3.4423 3.4423 4.7446 4.7446 8.8786 8.8786 21.2617 21.2617 23.9980 23.9980 26.8640 26.8640 27.6727 27.6727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.6667 0.0962 0.4763 ( 339 PWs) bands (ev): -2.0695 -2.0695 3.4423 3.4423 4.7445 4.7445 8.8786 8.8786 21.2617 21.2617 23.9980 23.9980 26.8640 26.8640 27.6727 27.6727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5292 0.5784 ( 343 PWs) bands (ev): -1.6747 -1.6747 2.9008 2.9008 5.5397 5.5397 7.7373 7.7373 22.0254 22.0254 23.2866 23.2866 25.5479 25.5479 28.1169 28.1169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.6667 0.0962 0.5784 ( 343 PWs) bands (ev): -1.6747 -1.6747 2.9008 2.9008 5.5397 5.5397 7.7373 7.7373 22.0254 22.0254 23.2866 23.2866 25.5479 25.5479 28.1169 28.1169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5292-0.5443 ( 346 PWs) bands (ev): -0.9970 -0.9970 2.2660 2.2660 5.3824 5.3824 7.6589 7.6589 20.0468 20.0468 24.3873 24.3873 26.0312 26.0312 28.2359 28.2359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.6667 0.0962-0.5443 ( 346 PWs) bands (ev): -0.9970 -0.9970 2.2660 2.2660 5.3824 5.3824 7.6589 7.6589 20.0468 20.0468 24.3873 24.3873 26.0312 26.0312 28.2359 28.2359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5292-0.4423 ( 345 PWs) bands (ev): -0.1493 -0.1493 1.8426 1.8426 4.4191 4.4191 8.0197 8.0197 19.0904 19.0904 24.1745 24.1745 27.4923 27.4923 28.5723 28.5723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.6667 0.0962-0.4423 ( 345 PWs) bands (ev): -0.1493 -0.1493 1.8426 1.8426 4.4191 4.4191 8.0197 8.0197 19.0904 19.0904 24.1745 24.1745 27.4923 27.4923 28.5723 28.5723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5292-0.3402 ( 344 PWs) bands (ev): 0.4784 0.4784 1.6459 1.6459 4.1317 4.1317 7.3620 7.3620 19.8949 19.8949 24.1421 24.1421 27.2324 27.2324 28.3527 28.3527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.6667 0.0962-0.3402 ( 344 PWs) bands (ev): 0.4784 0.4784 1.6459 1.6459 4.1317 4.1317 7.3620 7.3620 19.8949 19.8949 24.1421 24.1421 27.2324 27.2324 28.3527 28.3527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5292-0.2381 ( 344 PWs) bands (ev): 0.2492 0.2492 2.0328 2.0328 4.6663 4.6663 6.2496 6.2496 21.9658 21.9658 24.1682 24.1682 25.7469 25.7469 27.5170 27.5170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.6667 0.0962-0.2381 ( 344 PWs) bands (ev): 0.2492 0.2492 2.0328 2.0328 4.6663 4.6663 6.2496 6.2496 21.9658 21.9658 24.1682 24.1682 25.7469 25.7469 27.5170 27.5170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5292-0.1361 ( 343 PWs) bands (ev): -0.2488 -0.2488 2.4570 2.4570 4.3795 4.3795 6.7848 6.7848 22.4282 22.4282 24.2193 24.2193 25.9845 25.9845 27.1589 27.1589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.6667 0.0962-0.1361 ( 343 PWs) bands (ev): -0.2488 -0.2488 2.4570 2.4570 4.3795 4.3795 6.7848 6.7848 22.4282 22.4282 24.2193 24.2193 25.9845 25.9845 27.1589 27.1589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5292-0.0340 ( 343 PWs) bands (ev): -0.6489 -0.6489 1.9466 1.9466 4.7065 4.7065 8.1185 8.1185 20.5676 20.5676 25.2234 25.2234 26.9574 26.9574 27.6571 27.6571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.6667 0.0962-0.0340 ( 343 PWs) bands (ev): -0.6489 -0.6489 1.9466 1.9466 4.7065 4.7065 8.1185 8.1185 20.5676 20.5676 25.2234 25.2234 26.9574 26.9574 27.6571 27.6571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 347 PWs) bands (ev): -0.7103 -0.7103 2.4030 2.4030 3.9590 3.9590 8.6430 8.6430 19.7155 19.7155 26.2559 26.2559 26.8753 26.8753 28.3216 28.3216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1021 ( 343 PWs) bands (ev): -0.6489 -0.6489 1.9466 1.9466 4.7065 4.7065 8.1185 8.1185 20.5676 20.5676 25.2234 25.2234 26.9574 26.9574 27.6571 27.6571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.6667 0.0000 0.1021 ( 343 PWs) bands (ev): -0.6489 -0.6489 1.9466 1.9466 4.7065 4.7065 8.1185 8.1185 20.5676 20.5676 25.2234 25.2234 26.9574 26.9574 27.6571 27.6571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2041 ( 346 PWs) bands (ev): -0.5794 -0.5794 1.6231 1.6231 5.5131 5.5131 7.4054 7.4054 22.1517 22.1517 23.3918 23.3918 27.0840 27.0840 27.3335 27.3335 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 the Fermi energy is 15.7881 ev ! total energy = -24.83582286 Ry Harris-Foulkes estimate = -24.83582285 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 8.17135593 Ry hartree contribution = 1.94305263 Ry xc contribution = -9.37740524 Ry ewald contribution = -25.57282619 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 5 iterations Writing output data file C.save init_run : 1.32s CPU 1.74s WALL ( 1 calls) electrons : 22.29s CPU 33.00s WALL ( 1 calls) Called by init_run: wfcinit : 1.28s CPU 1.49s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 19.90s CPU 30.23s WALL ( 5 calls) sum_band : 2.36s CPU 2.42s WALL ( 5 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls) v_h : 0.00s CPU 0.00s WALL ( 6 calls) v_xc : 0.00s CPU 0.00s WALL ( 6 calls) newd : 0.00s CPU 0.01s WALL ( 6 calls) mix_rho : 0.00s CPU 0.00s WALL ( 5 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.06s WALL ( 5236 calls) cegterg : 19.48s CPU 20.36s WALL ( 2380 calls) Called by sum_band: sum_band:bec : 0.24s CPU 0.30s WALL ( 2380 calls) addusdens : 0.01s CPU 0.00s WALL ( 5 calls) Called by *egterg: h_psi : 10.28s CPU 10.64s WALL ( 7400 calls) s_psi : 0.18s CPU 0.16s WALL ( 7400 calls) g_psi : 0.01s CPU 0.01s WALL ( 4544 calls) cdiaghg : 8.49s CPU 9.00s WALL ( 6924 calls) cegterg:over : 0.47s CPU 0.51s WALL ( 4544 calls) cegterg:upda : 0.32s CPU 0.34s WALL ( 4544 calls) cegterg:last : 0.25s CPU 0.21s WALL ( 2380 calls) cdiaghg:chol : 0.52s CPU 0.58s WALL ( 6924 calls) cdiaghg:inve : 0.14s CPU 0.15s WALL ( 6924 calls) cdiaghg:para : 0.68s CPU 0.70s WALL ( 13848 calls) Called by h_psi: h_psi:vloc : 9.67s CPU 9.99s WALL ( 7400 calls) h_psi:vnl : 0.59s CPU 0.62s WALL ( 7400 calls) add_vuspsi : 0.22s CPU 0.21s WALL ( 7400 calls) General routines calbec : 0.54s CPU 0.52s WALL ( 9780 calls) fft : 0.00s CPU 0.01s WALL ( 170 calls) ffts : 0.00s CPU 0.00s WALL ( 44 calls) fftw : 10.96s CPU 11.32s WALL ( 476144 calls) interpolate : 0.00s CPU 0.00s WALL ( 44 calls) Parallel routines fft_scatter : 7.23s CPU 7.55s WALL ( 476358 calls) PWSCF : 27.84s CPU 55.61s WALL This run was terminated on: 17:12:56 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=