Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:14:33 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 16 16 6 198 198 48 Max 17 17 7 202 202 51 Sum 607 607 235 7205 7205 1763 bravais-lattice index = 14 lattice parameter (alat) = 6.6282 a.u. unit-cell volume = 183.4913 (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 = 44.0000 Ry charge density cutoff = 176.0000 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)= 6.628177 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.735723 celldm(5)= -0.176259 celldm(6)= -0.088018 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.088018 0.996119 0.000000 ) a(3) = ( -0.176259 -0.754164 0.632590 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.088361 0.383974 ) b(2) = ( 0.000000 1.003896 1.196829 ) b(3) = ( 0.000000 0.000000 1.580803 ) PseudoPot. # 1 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 580 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0008681 k( 2) = ( 0.0000000 0.0000000 0.1317336), wk = 0.0017361 k( 3) = ( 0.0000000 0.0000000 0.2634672), wk = 0.0017361 k( 4) = ( 0.0000000 0.0000000 0.3952008), wk = 0.0017361 k( 5) = ( 0.0000000 0.0000000 0.5269344), wk = 0.0017361 k( 6) = ( 0.0000000 0.0000000 0.6586681), wk = 0.0017361 k( 7) = ( 0.0000000 0.0000000 -0.7904017), wk = 0.0008681 k( 8) = ( 0.0000000 0.0836580 0.0997358), wk = 0.0017361 k( 9) = ( 0.0000000 0.0836580 0.2314694), wk = 0.0017361 k( 10) = ( 0.0000000 0.0836580 0.3632030), wk = 0.0017361 k( 11) = ( 0.0000000 0.0836580 0.4949366), wk = 0.0017361 k( 12) = ( 0.0000000 0.0836580 0.6266702), wk = 0.0017361 k( 13) = ( 0.0000000 0.0836580 0.7584039), wk = 0.0017361 k( 14) = ( 0.0000000 0.0836580 -0.6906659), wk = 0.0017361 k( 15) = ( 0.0000000 0.0836580 -0.5589323), wk = 0.0017361 k( 16) = ( 0.0000000 0.0836580 -0.4271987), wk = 0.0017361 k( 17) = ( 0.0000000 0.0836580 -0.2954650), wk = 0.0017361 k( 18) = ( 0.0000000 0.0836580 -0.1637314), wk = 0.0017361 k( 19) = ( 0.0000000 0.0836580 -0.0319978), wk = 0.0017361 k( 20) = ( 0.0000000 0.1673160 0.1994716), wk = 0.0017361 k( 21) = ( 0.0000000 0.1673160 0.3312052), wk = 0.0017361 k( 22) = ( 0.0000000 0.1673160 0.4629388), wk = 0.0017361 k( 23) = ( 0.0000000 0.1673160 0.5946724), wk = 0.0017361 k( 24) = ( 0.0000000 0.1673160 0.7264060), wk = 0.0017361 k( 25) = ( 0.0000000 0.1673160 0.8581396), wk = 0.0017361 k( 26) = ( 0.0000000 0.1673160 -0.5909301), wk = 0.0017361 k( 27) = ( 0.0000000 0.1673160 -0.4591965), wk = 0.0017361 k( 28) = ( 0.0000000 0.1673160 -0.3274629), wk = 0.0017361 k( 29) = ( 0.0000000 0.1673160 -0.1957293), wk = 0.0017361 k( 30) = ( 0.0000000 0.1673160 -0.0639956), wk = 0.0017361 k( 31) = ( 0.0000000 0.1673160 0.0677380), wk = 0.0017361 k( 32) = ( 0.0000000 0.2509741 0.2992074), wk = 0.0017361 k( 33) = ( 0.0000000 0.2509741 0.4309410), wk = 0.0017361 k( 34) = ( 0.0000000 0.2509741 0.5626746), wk = 0.0017361 k( 35) = ( 0.0000000 0.2509741 0.6944082), wk = 0.0017361 k( 36) = ( 0.0000000 0.2509741 0.8261418), wk = 0.0017361 k( 37) = ( 0.0000000 0.2509741 0.9578754), wk = 0.0017361 k( 38) = ( 0.0000000 0.2509741 -0.4911943), wk = 0.0017361 k( 39) = ( 0.0000000 0.2509741 -0.3594607), wk = 0.0017361 k( 40) = ( 0.0000000 0.2509741 -0.2277271), wk = 0.0017361 k( 41) = ( 0.0000000 0.2509741 -0.0959935), wk = 0.0017361 k( 42) = ( 0.0000000 0.2509741 0.0357401), wk = 0.0017361 k( 43) = ( 0.0000000 0.2509741 0.1674738), wk = 0.0017361 k( 44) = ( 0.0000000 0.3346321 0.3989432), wk = 0.0017361 k( 45) = ( 0.0000000 0.3346321 0.5306768), wk = 0.0017361 k( 46) = ( 0.0000000 0.3346321 0.6624104), wk = 0.0017361 k( 47) = ( 0.0000000 0.3346321 0.7941440), wk = 0.0017361 k( 48) = ( 0.0000000 0.3346321 0.9258776), wk = 0.0017361 k( 49) = ( 0.0000000 0.3346321 1.0576112), wk = 0.0017361 k( 50) = ( 0.0000000 0.3346321 -0.3914585), wk = 0.0017361 k( 51) = ( 0.0000000 0.3346321 -0.2597249), wk = 0.0017361 k( 52) = ( 0.0000000 0.3346321 -0.1279913), wk = 0.0017361 k( 53) = ( 0.0000000 0.3346321 0.0037423), wk = 0.0017361 k( 54) = ( 0.0000000 0.3346321 0.1354759), wk = 0.0017361 k( 55) = ( 0.0000000 0.3346321 0.2672095), wk = 0.0017361 k( 56) = ( 0.0000000 0.4182901 0.4986790), wk = 0.0017361 k( 57) = ( 0.0000000 0.4182901 0.6304126), wk = 0.0017361 k( 58) = ( 0.0000000 0.4182901 0.7621462), wk = 0.0017361 k( 59) = ( 0.0000000 0.4182901 0.8938798), wk = 0.0017361 k( 60) = ( 0.0000000 0.4182901 1.0256134), wk = 0.0017361 k( 61) = ( 0.0000000 0.4182901 1.1573470), wk = 0.0017361 k( 62) = ( 0.0000000 0.4182901 -0.2917227), wk = 0.0017361 k( 63) = ( 0.0000000 0.4182901 -0.1599891), wk = 0.0017361 k( 64) = ( 0.0000000 0.4182901 -0.0282555), wk = 0.0017361 k( 65) = ( 0.0000000 0.4182901 0.1034781), wk = 0.0017361 k( 66) = ( 0.0000000 0.4182901 0.2352117), wk = 0.0017361 k( 67) = ( 0.0000000 0.4182901 0.3669453), wk = 0.0017361 k( 68) = ( 0.0000000 -0.5019481 -0.5984147), wk = 0.0008681 k( 69) = ( 0.0000000 -0.5019481 -0.4666811), wk = 0.0017361 k( 70) = ( 0.0000000 -0.5019481 -0.3349475), wk = 0.0017361 k( 71) = ( 0.0000000 -0.5019481 -0.2032139), wk = 0.0017361 k( 72) = ( 0.0000000 -0.5019481 -0.0714803), wk = 0.0017361 k( 73) = ( 0.0000000 -0.5019481 0.0602533), wk = 0.0017361 k( 74) = ( 0.0000000 -0.5019481 -1.3888164), wk = 0.0008681 k( 75) = ( 0.1250000 0.0110451 0.0479967), wk = 0.0017361 k( 76) = ( 0.1250000 0.0110451 0.1797303), wk = 0.0017361 k( 77) = ( 0.1250000 0.0110451 0.3114640), wk = 0.0017361 k( 78) = ( 0.1250000 0.0110451 0.4431976), wk = 0.0017361 k( 79) = ( 0.1250000 0.0110451 0.5749312), wk = 0.0017361 k( 80) = ( 0.1250000 0.0110451 0.7066648), wk = 0.0017361 k( 81) = ( 0.1250000 0.0110451 -0.7424049), wk = 0.0017361 k( 82) = ( 0.1250000 0.0110451 -0.6106713), wk = 0.0017361 k( 83) = ( 0.1250000 0.0110451 -0.4789377), wk = 0.0017361 k( 84) = ( 0.1250000 0.0110451 -0.3472041), wk = 0.0017361 k( 85) = ( 0.1250000 0.0110451 -0.2154705), wk = 0.0017361 k( 86) = ( 0.1250000 0.0110451 -0.0837369), wk = 0.0017361 k( 87) = ( 0.1250000 0.0947031 0.1477325), wk = 0.0017361 k( 88) = ( 0.1250000 0.0947031 0.2794661), wk = 0.0017361 k( 89) = ( 0.1250000 0.0947031 0.4111997), wk = 0.0017361 k( 90) = ( 0.1250000 0.0947031 0.5429334), wk = 0.0017361 k( 91) = ( 0.1250000 0.0947031 0.6746670), wk = 0.0017361 k( 92) = ( 0.1250000 0.0947031 0.8064006), wk = 0.0017361 k( 93) = ( 0.1250000 0.0947031 -0.6426692), wk = 0.0017361 k( 94) = ( 0.1250000 0.0947031 -0.5109355), wk = 0.0017361 k( 95) = ( 0.1250000 0.0947031 -0.3792019), wk = 0.0017361 k( 96) = ( 0.1250000 0.0947031 -0.2474683), wk = 0.0017361 k( 97) = ( 0.1250000 0.0947031 -0.1157347), wk = 0.0017361 k( 98) = ( 0.1250000 0.0947031 0.0159989), wk = 0.0017361 k( 99) = ( 0.1250000 0.1783612 0.2474683), wk = 0.0017361 k( 100) = ( 0.1250000 0.1783612 0.3792019), wk = 0.0017361 k( 101) = ( 0.1250000 0.1783612 0.5109355), wk = 0.0017361 k( 102) = ( 0.1250000 0.1783612 0.6426692), wk = 0.0017361 k( 103) = ( 0.1250000 0.1783612 0.7744028), wk = 0.0017361 k( 104) = ( 0.1250000 0.1783612 0.9061364), wk = 0.0017361 k( 105) = ( 0.1250000 0.1783612 -0.5429334), wk = 0.0017361 k( 106) = ( 0.1250000 0.1783612 -0.4111997), wk = 0.0017361 k( 107) = ( 0.1250000 0.1783612 -0.2794661), wk = 0.0017361 k( 108) = ( 0.1250000 0.1783612 -0.1477325), wk = 0.0017361 k( 109) = ( 0.1250000 0.1783612 -0.0159989), wk = 0.0017361 k( 110) = ( 0.1250000 0.1783612 0.1157347), wk = 0.0017361 k( 111) = ( 0.1250000 0.2620192 0.3472041), wk = 0.0017361 k( 112) = ( 0.1250000 0.2620192 0.4789377), wk = 0.0017361 k( 113) = ( 0.1250000 0.2620192 0.6106713), wk = 0.0017361 k( 114) = ( 0.1250000 0.2620192 0.7424049), wk = 0.0017361 k( 115) = ( 0.1250000 0.2620192 0.8741386), wk = 0.0017361 k( 116) = ( 0.1250000 0.2620192 1.0058722), wk = 0.0017361 k( 117) = ( 0.1250000 0.2620192 -0.4431976), wk = 0.0017361 k( 118) = ( 0.1250000 0.2620192 -0.3114640), wk = 0.0017361 k( 119) = ( 0.1250000 0.2620192 -0.1797303), wk = 0.0017361 k( 120) = ( 0.1250000 0.2620192 -0.0479967), wk = 0.0017361 k( 121) = ( 0.1250000 0.2620192 0.0837369), wk = 0.0017361 k( 122) = ( 0.1250000 0.2620192 0.2154705), wk = 0.0017361 k( 123) = ( 0.1250000 0.3456772 0.4469399), wk = 0.0017361 k( 124) = ( 0.1250000 0.3456772 0.5786735), wk = 0.0017361 k( 125) = ( 0.1250000 0.3456772 0.7104071), wk = 0.0017361 k( 126) = ( 0.1250000 0.3456772 0.8421407), wk = 0.0017361 k( 127) = ( 0.1250000 0.3456772 0.9738743), wk = 0.0017361 k( 128) = ( 0.1250000 0.3456772 1.1056080), wk = 0.0017361 k( 129) = ( 0.1250000 0.3456772 -0.3434618), wk = 0.0017361 k( 130) = ( 0.1250000 0.3456772 -0.2117282), wk = 0.0017361 k( 131) = ( 0.1250000 0.3456772 -0.0799946), wk = 0.0017361 k( 132) = ( 0.1250000 0.3456772 0.0517391), wk = 0.0017361 k( 133) = ( 0.1250000 0.3456772 0.1834727), wk = 0.0017361 k( 134) = ( 0.1250000 0.3456772 0.3152063), wk = 0.0017361 k( 135) = ( 0.1250000 0.4293352 0.5466757), wk = 0.0017361 k( 136) = ( 0.1250000 0.4293352 0.6784093), wk = 0.0017361 k( 137) = ( 0.1250000 0.4293352 0.8101429), wk = 0.0017361 k( 138) = ( 0.1250000 0.4293352 0.9418765), wk = 0.0017361 k( 139) = ( 0.1250000 0.4293352 1.0736101), wk = 0.0017361 k( 140) = ( 0.1250000 0.4293352 1.2053437), wk = 0.0017361 k( 141) = ( 0.1250000 0.4293352 -0.2437260), wk = 0.0017361 k( 142) = ( 0.1250000 0.4293352 -0.1119924), wk = 0.0017361 k( 143) = ( 0.1250000 0.4293352 0.0197412), wk = 0.0017361 k( 144) = ( 0.1250000 0.4293352 0.1514748), wk = 0.0017361 k( 145) = ( 0.1250000 0.4293352 0.2832085), wk = 0.0017361 k( 146) = ( 0.1250000 0.4293352 0.4149421), wk = 0.0017361 k( 147) = ( 0.1250000 -0.4909030 -0.5504180), wk = 0.0017361 k( 148) = ( 0.1250000 -0.4909030 -0.4186844), wk = 0.0017361 k( 149) = ( 0.1250000 -0.4909030 -0.2869508), wk = 0.0017361 k( 150) = ( 0.1250000 -0.4909030 -0.1552172), wk = 0.0017361 k( 151) = ( 0.1250000 -0.4909030 -0.0234836), wk = 0.0017361 k( 152) = ( 0.1250000 -0.4909030 0.1082501), wk = 0.0017361 k( 153) = ( 0.1250000 -0.4909030 -1.3408197), wk = 0.0017361 k( 154) = ( 0.1250000 -0.4909030 -1.2090861), wk = 0.0017361 k( 155) = ( 0.1250000 -0.4909030 -1.0773525), wk = 0.0017361 k( 156) = ( 0.1250000 -0.4909030 -0.9456188), wk = 0.0017361 k( 157) = ( 0.1250000 -0.4909030 -0.8138852), wk = 0.0017361 k( 158) = ( 0.1250000 -0.4909030 -0.6821516), wk = 0.0017361 k( 159) = ( 0.1250000 -0.4072450 -0.4506822), wk = 0.0017361 k( 160) = ( 0.1250000 -0.4072450 -0.3189486), wk = 0.0017361 k( 161) = ( 0.1250000 -0.4072450 -0.1872150), wk = 0.0017361 k( 162) = ( 0.1250000 -0.4072450 -0.0554814), wk = 0.0017361 k( 163) = ( 0.1250000 -0.4072450 0.0762522), wk = 0.0017361 k( 164) = ( 0.1250000 -0.4072450 0.2079858), wk = 0.0017361 k( 165) = ( 0.1250000 -0.4072450 -1.2410839), wk = 0.0017361 k( 166) = ( 0.1250000 -0.4072450 -1.1093503), wk = 0.0017361 k( 167) = ( 0.1250000 -0.4072450 -0.9776167), wk = 0.0017361 k( 168) = ( 0.1250000 -0.4072450 -0.8458831), wk = 0.0017361 k( 169) = ( 0.1250000 -0.4072450 -0.7141494), wk = 0.0017361 k( 170) = ( 0.1250000 -0.4072450 -0.5824158), wk = 0.0017361 k( 171) = ( 0.1250000 -0.3235870 -0.3509464), wk = 0.0017361 k( 172) = ( 0.1250000 -0.3235870 -0.2192128), wk = 0.0017361 k( 173) = ( 0.1250000 -0.3235870 -0.0874792), wk = 0.0017361 k( 174) = ( 0.1250000 -0.3235870 0.0442544), wk = 0.0017361 k( 175) = ( 0.1250000 -0.3235870 0.1759880), wk = 0.0017361 k( 176) = ( 0.1250000 -0.3235870 0.3077216), wk = 0.0017361 k( 177) = ( 0.1250000 -0.3235870 -1.1413481), wk = 0.0017361 k( 178) = ( 0.1250000 -0.3235870 -1.0096145), wk = 0.0017361 k( 179) = ( 0.1250000 -0.3235870 -0.8778809), wk = 0.0017361 k( 180) = ( 0.1250000 -0.3235870 -0.7461473), wk = 0.0017361 k( 181) = ( 0.1250000 -0.3235870 -0.6144137), wk = 0.0017361 k( 182) = ( 0.1250000 -0.3235870 -0.4826800), wk = 0.0017361 k( 183) = ( 0.1250000 -0.2399289 -0.2512106), wk = 0.0017361 k( 184) = ( 0.1250000 -0.2399289 -0.1194770), wk = 0.0017361 k( 185) = ( 0.1250000 -0.2399289 0.0122566), wk = 0.0017361 k( 186) = ( 0.1250000 -0.2399289 0.1439902), wk = 0.0017361 k( 187) = ( 0.1250000 -0.2399289 0.2757238), wk = 0.0017361 k( 188) = ( 0.1250000 -0.2399289 0.4074574), wk = 0.0017361 k( 189) = ( 0.1250000 -0.2399289 -1.0416123), wk = 0.0017361 k( 190) = ( 0.1250000 -0.2399289 -0.9098787), wk = 0.0017361 k( 191) = ( 0.1250000 -0.2399289 -0.7781451), wk = 0.0017361 k( 192) = ( 0.1250000 -0.2399289 -0.6464115), wk = 0.0017361 k( 193) = ( 0.1250000 -0.2399289 -0.5146779), wk = 0.0017361 k( 194) = ( 0.1250000 -0.2399289 -0.3829443), wk = 0.0017361 k( 195) = ( 0.1250000 -0.1562709 -0.1514748), wk = 0.0017361 k( 196) = ( 0.1250000 -0.1562709 -0.0197412), wk = 0.0017361 k( 197) = ( 0.1250000 -0.1562709 0.1119924), wk = 0.0017361 k( 198) = ( 0.1250000 -0.1562709 0.2437260), wk = 0.0017361 k( 199) = ( 0.1250000 -0.1562709 0.3754596), wk = 0.0017361 k( 200) = ( 0.1250000 -0.1562709 0.5071932), wk = 0.0017361 k( 201) = ( 0.1250000 -0.1562709 -0.9418765), wk = 0.0017361 k( 202) = ( 0.1250000 -0.1562709 -0.8101429), wk = 0.0017361 k( 203) = ( 0.1250000 -0.1562709 -0.6784093), wk = 0.0017361 k( 204) = ( 0.1250000 -0.1562709 -0.5466757), wk = 0.0017361 k( 205) = ( 0.1250000 -0.1562709 -0.4149421), wk = 0.0017361 k( 206) = ( 0.1250000 -0.1562709 -0.2832085), wk = 0.0017361 k( 207) = ( 0.1250000 -0.0726129 -0.0517391), wk = 0.0017361 k( 208) = ( 0.1250000 -0.0726129 0.0799946), wk = 0.0017361 k( 209) = ( 0.1250000 -0.0726129 0.2117282), wk = 0.0017361 k( 210) = ( 0.1250000 -0.0726129 0.3434618), wk = 0.0017361 k( 211) = ( 0.1250000 -0.0726129 0.4751954), wk = 0.0017361 k( 212) = ( 0.1250000 -0.0726129 0.6069290), wk = 0.0017361 k( 213) = ( 0.1250000 -0.0726129 -0.8421407), wk = 0.0017361 k( 214) = ( 0.1250000 -0.0726129 -0.7104071), wk = 0.0017361 k( 215) = ( 0.1250000 -0.0726129 -0.5786735), wk = 0.0017361 k( 216) = ( 0.1250000 -0.0726129 -0.4469399), wk = 0.0017361 k( 217) = ( 0.1250000 -0.0726129 -0.3152063), wk = 0.0017361 k( 218) = ( 0.1250000 -0.0726129 -0.1834727), wk = 0.0017361 k( 219) = ( 0.2500000 0.0220902 0.0959935), wk = 0.0017361 k( 220) = ( 0.2500000 0.0220902 0.2277271), wk = 0.0017361 k( 221) = ( 0.2500000 0.0220902 0.3594607), wk = 0.0017361 k( 222) = ( 0.2500000 0.0220902 0.4911943), wk = 0.0017361 k( 223) = ( 0.2500000 0.0220902 0.6229279), wk = 0.0017361 k( 224) = ( 0.2500000 0.0220902 0.7546615), wk = 0.0017361 k( 225) = ( 0.2500000 0.0220902 -0.6944082), wk = 0.0017361 k( 226) = ( 0.2500000 0.0220902 -0.5626746), wk = 0.0017361 k( 227) = ( 0.2500000 0.0220902 -0.4309410), wk = 0.0017361 k( 228) = ( 0.2500000 0.0220902 -0.2992074), wk = 0.0017361 k( 229) = ( 0.2500000 0.0220902 -0.1674738), wk = 0.0017361 k( 230) = ( 0.2500000 0.0220902 -0.0357401), wk = 0.0017361 k( 231) = ( 0.2500000 0.1057482 0.1957293), wk = 0.0017361 k( 232) = ( 0.2500000 0.1057482 0.3274629), wk = 0.0017361 k( 233) = ( 0.2500000 0.1057482 0.4591965), wk = 0.0017361 k( 234) = ( 0.2500000 0.1057482 0.5909301), wk = 0.0017361 k( 235) = ( 0.2500000 0.1057482 0.7226637), wk = 0.0017361 k( 236) = ( 0.2500000 0.1057482 0.8543973), wk = 0.0017361 k( 237) = ( 0.2500000 0.1057482 -0.5946724), wk = 0.0017361 k( 238) = ( 0.2500000 0.1057482 -0.4629388), wk = 0.0017361 k( 239) = ( 0.2500000 0.1057482 -0.3312052), wk = 0.0017361 k( 240) = ( 0.2500000 0.1057482 -0.1994716), wk = 0.0017361 k( 241) = ( 0.2500000 0.1057482 -0.0677380), wk = 0.0017361 k( 242) = ( 0.2500000 0.1057482 0.0639956), wk = 0.0017361 k( 243) = ( 0.2500000 0.1894063 0.2954650), wk = 0.0017361 k( 244) = ( 0.2500000 0.1894063 0.4271987), wk = 0.0017361 k( 245) = ( 0.2500000 0.1894063 0.5589323), wk = 0.0017361 k( 246) = ( 0.2500000 0.1894063 0.6906659), wk = 0.0017361 k( 247) = ( 0.2500000 0.1894063 0.8223995), wk = 0.0017361 k( 248) = ( 0.2500000 0.1894063 0.9541331), wk = 0.0017361 k( 249) = ( 0.2500000 0.1894063 -0.4949366), wk = 0.0017361 k( 250) = ( 0.2500000 0.1894063 -0.3632030), wk = 0.0017361 k( 251) = ( 0.2500000 0.1894063 -0.2314694), wk = 0.0017361 k( 252) = ( 0.2500000 0.1894063 -0.0997358), wk = 0.0017361 k( 253) = ( 0.2500000 0.1894063 0.0319978), wk = 0.0017361 k( 254) = ( 0.2500000 0.1894063 0.1637314), wk = 0.0017361 k( 255) = ( 0.2500000 0.2730643 0.3952008), wk = 0.0017361 k( 256) = ( 0.2500000 0.2730643 0.5269344), wk = 0.0017361 k( 257) = ( 0.2500000 0.2730643 0.6586681), wk = 0.0017361 k( 258) = ( 0.2500000 0.2730643 0.7904017), wk = 0.0017361 k( 259) = ( 0.2500000 0.2730643 0.9221353), wk = 0.0017361 k( 260) = ( 0.2500000 0.2730643 1.0538689), wk = 0.0017361 k( 261) = ( 0.2500000 0.2730643 -0.3952008), wk = 0.0017361 k( 262) = ( 0.2500000 0.2730643 -0.2634672), wk = 0.0017361 k( 263) = ( 0.2500000 0.2730643 -0.1317336), wk = 0.0017361 k( 264) = ( 0.2500000 0.2730643 -0.0000000), wk = 0.0017361 k( 265) = ( 0.2500000 0.2730643 0.1317336), wk = 0.0017361 k( 266) = ( 0.2500000 0.2730643 0.2634672), wk = 0.0017361 k( 267) = ( 0.2500000 0.3567223 0.4949366), wk = 0.0017361 k( 268) = ( 0.2500000 0.3567223 0.6266702), wk = 0.0017361 k( 269) = ( 0.2500000 0.3567223 0.7584039), wk = 0.0017361 k( 270) = ( 0.2500000 0.3567223 0.8901375), wk = 0.0017361 k( 271) = ( 0.2500000 0.3567223 1.0218711), wk = 0.0017361 k( 272) = ( 0.2500000 0.3567223 1.1536047), wk = 0.0017361 k( 273) = ( 0.2500000 0.3567223 -0.2954650), wk = 0.0017361 k( 274) = ( 0.2500000 0.3567223 -0.1637314), wk = 0.0017361 k( 275) = ( 0.2500000 0.3567223 -0.0319978), wk = 0.0017361 k( 276) = ( 0.2500000 0.3567223 0.0997358), wk = 0.0017361 k( 277) = ( 0.2500000 0.3567223 0.2314694), wk = 0.0017361 k( 278) = ( 0.2500000 0.3567223 0.3632030), wk = 0.0017361 k( 279) = ( 0.2500000 0.4403803 0.5946724), wk = 0.0017361 k( 280) = ( 0.2500000 0.4403803 0.7264060), wk = 0.0017361 k( 281) = ( 0.2500000 0.4403803 0.8581396), wk = 0.0017361 k( 282) = ( 0.2500000 0.4403803 0.9898733), wk = 0.0017361 k( 283) = ( 0.2500000 0.4403803 1.1216069), wk = 0.0017361 k( 284) = ( 0.2500000 0.4403803 1.2533405), wk = 0.0017361 k( 285) = ( 0.2500000 0.4403803 -0.1957293), wk = 0.0017361 k( 286) = ( 0.2500000 0.4403803 -0.0639956), wk = 0.0017361 k( 287) = ( 0.2500000 0.4403803 0.0677380), wk = 0.0017361 k( 288) = ( 0.2500000 0.4403803 0.1994716), wk = 0.0017361 k( 289) = ( 0.2500000 0.4403803 0.3312052), wk = 0.0017361 k( 290) = ( 0.2500000 0.4403803 0.4629388), wk = 0.0017361 k( 291) = ( 0.2500000 -0.4798579 -0.5024213), wk = 0.0017361 k( 292) = ( 0.2500000 -0.4798579 -0.3706877), wk = 0.0017361 k( 293) = ( 0.2500000 -0.4798579 -0.2389541), wk = 0.0017361 k( 294) = ( 0.2500000 -0.4798579 -0.1072204), wk = 0.0017361 k( 295) = ( 0.2500000 -0.4798579 0.0245132), wk = 0.0017361 k( 296) = ( 0.2500000 -0.4798579 0.1562468), wk = 0.0017361 k( 297) = ( 0.2500000 -0.4798579 -1.2928230), wk = 0.0017361 k( 298) = ( 0.2500000 -0.4798579 -1.1610893), wk = 0.0017361 k( 299) = ( 0.2500000 -0.4798579 -1.0293557), wk = 0.0017361 k( 300) = ( 0.2500000 -0.4798579 -0.8976221), wk = 0.0017361 k( 301) = ( 0.2500000 -0.4798579 -0.7658885), wk = 0.0017361 k( 302) = ( 0.2500000 -0.4798579 -0.6341549), wk = 0.0017361 k( 303) = ( 0.2500000 -0.3961999 -0.4026855), wk = 0.0017361 k( 304) = ( 0.2500000 -0.3961999 -0.2709519), wk = 0.0017361 k( 305) = ( 0.2500000 -0.3961999 -0.1392183), wk = 0.0017361 k( 306) = ( 0.2500000 -0.3961999 -0.0074847), wk = 0.0017361 k( 307) = ( 0.2500000 -0.3961999 0.1242490), wk = 0.0017361 k( 308) = ( 0.2500000 -0.3961999 0.2559826), wk = 0.0017361 k( 309) = ( 0.2500000 -0.3961999 -1.1930872), wk = 0.0017361 k( 310) = ( 0.2500000 -0.3961999 -1.0613535), wk = 0.0017361 k( 311) = ( 0.2500000 -0.3961999 -0.9296199), wk = 0.0017361 k( 312) = ( 0.2500000 -0.3961999 -0.7978863), wk = 0.0017361 k( 313) = ( 0.2500000 -0.3961999 -0.6661527), wk = 0.0017361 k( 314) = ( 0.2500000 -0.3961999 -0.5344191), wk = 0.0017361 k( 315) = ( 0.2500000 -0.3125419 -0.3029497), wk = 0.0017361 k( 316) = ( 0.2500000 -0.3125419 -0.1712161), wk = 0.0017361 k( 317) = ( 0.2500000 -0.3125419 -0.0394825), wk = 0.0017361 k( 318) = ( 0.2500000 -0.3125419 0.0922511), wk = 0.0017361 k( 319) = ( 0.2500000 -0.3125419 0.2239848), wk = 0.0017361 k( 320) = ( 0.2500000 -0.3125419 0.3557184), wk = 0.0017361 k( 321) = ( 0.2500000 -0.3125419 -1.0933514), wk = 0.0017361 k( 322) = ( 0.2500000 -0.3125419 -0.9616178), wk = 0.0017361 k( 323) = ( 0.2500000 -0.3125419 -0.8298841), wk = 0.0017361 k( 324) = ( 0.2500000 -0.3125419 -0.6981505), wk = 0.0017361 k( 325) = ( 0.2500000 -0.3125419 -0.5664169), wk = 0.0017361 k( 326) = ( 0.2500000 -0.3125419 -0.4346833), wk = 0.0017361 k( 327) = ( 0.2500000 -0.2288838 -0.2032139), wk = 0.0017361 k( 328) = ( 0.2500000 -0.2288838 -0.0714803), wk = 0.0017361 k( 329) = ( 0.2500000 -0.2288838 0.0602533), wk = 0.0017361 k( 330) = ( 0.2500000 -0.2288838 0.1919869), wk = 0.0017361 k( 331) = ( 0.2500000 -0.2288838 0.3237205), wk = 0.0017361 k( 332) = ( 0.2500000 -0.2288838 0.4554542), wk = 0.0017361 k( 333) = ( 0.2500000 -0.2288838 -0.9936156), wk = 0.0017361 k( 334) = ( 0.2500000 -0.2288838 -0.8618820), wk = 0.0017361 k( 335) = ( 0.2500000 -0.2288838 -0.7301484), wk = 0.0017361 k( 336) = ( 0.2500000 -0.2288838 -0.5984147), wk = 0.0017361 k( 337) = ( 0.2500000 -0.2288838 -0.4666811), wk = 0.0017361 k( 338) = ( 0.2500000 -0.2288838 -0.3349475), wk = 0.0017361 k( 339) = ( 0.2500000 -0.1452258 -0.1034781), wk = 0.0017361 k( 340) = ( 0.2500000 -0.1452258 0.0282555), wk = 0.0017361 k( 341) = ( 0.2500000 -0.1452258 0.1599891), wk = 0.0017361 k( 342) = ( 0.2500000 -0.1452258 0.2917227), wk = 0.0017361 k( 343) = ( 0.2500000 -0.1452258 0.4234563), wk = 0.0017361 k( 344) = ( 0.2500000 -0.1452258 0.5551899), wk = 0.0017361 k( 345) = ( 0.2500000 -0.1452258 -0.8938798), wk = 0.0017361 k( 346) = ( 0.2500000 -0.1452258 -0.7621462), wk = 0.0017361 k( 347) = ( 0.2500000 -0.1452258 -0.6304126), wk = 0.0017361 k( 348) = ( 0.2500000 -0.1452258 -0.4986790), wk = 0.0017361 k( 349) = ( 0.2500000 -0.1452258 -0.3669453), wk = 0.0017361 k( 350) = ( 0.2500000 -0.1452258 -0.2352117), wk = 0.0017361 k( 351) = ( 0.2500000 -0.0615678 -0.0037423), wk = 0.0017361 k( 352) = ( 0.2500000 -0.0615678 0.1279913), wk = 0.0017361 k( 353) = ( 0.2500000 -0.0615678 0.2597249), wk = 0.0017361 k( 354) = ( 0.2500000 -0.0615678 0.3914585), wk = 0.0017361 k( 355) = ( 0.2500000 -0.0615678 0.5231921), wk = 0.0017361 k( 356) = ( 0.2500000 -0.0615678 0.6549257), wk = 0.0017361 k( 357) = ( 0.2500000 -0.0615678 -0.7941440), wk = 0.0017361 k( 358) = ( 0.2500000 -0.0615678 -0.6624104), wk = 0.0017361 k( 359) = ( 0.2500000 -0.0615678 -0.5306768), wk = 0.0017361 k( 360) = ( 0.2500000 -0.0615678 -0.3989432), wk = 0.0017361 k( 361) = ( 0.2500000 -0.0615678 -0.2672095), wk = 0.0017361 k( 362) = ( 0.2500000 -0.0615678 -0.1354759), wk = 0.0017361 k( 363) = ( 0.3750000 0.0331353 0.1439902), wk = 0.0017361 k( 364) = ( 0.3750000 0.0331353 0.2757238), wk = 0.0017361 k( 365) = ( 0.3750000 0.0331353 0.4074574), wk = 0.0017361 k( 366) = ( 0.3750000 0.0331353 0.5391910), wk = 0.0017361 k( 367) = ( 0.3750000 0.0331353 0.6709246), wk = 0.0017361 k( 368) = ( 0.3750000 0.0331353 0.8026583), wk = 0.0017361 k( 369) = ( 0.3750000 0.0331353 -0.6464115), wk = 0.0017361 k( 370) = ( 0.3750000 0.0331353 -0.5146779), wk = 0.0017361 k( 371) = ( 0.3750000 0.0331353 -0.3829443), wk = 0.0017361 k( 372) = ( 0.3750000 0.0331353 -0.2512106), wk = 0.0017361 k( 373) = ( 0.3750000 0.0331353 -0.1194770), wk = 0.0017361 k( 374) = ( 0.3750000 0.0331353 0.0122566), wk = 0.0017361 k( 375) = ( 0.3750000 0.1167934 0.2437260), wk = 0.0017361 k( 376) = ( 0.3750000 0.1167934 0.3754596), wk = 0.0017361 k( 377) = ( 0.3750000 0.1167934 0.5071932), wk = 0.0017361 k( 378) = ( 0.3750000 0.1167934 0.6389268), wk = 0.0017361 k( 379) = ( 0.3750000 0.1167934 0.7706604), wk = 0.0017361 k( 380) = ( 0.3750000 0.1167934 0.9023940), wk = 0.0017361 k( 381) = ( 0.3750000 0.1167934 -0.5466757), wk = 0.0017361 k( 382) = ( 0.3750000 0.1167934 -0.4149421), wk = 0.0017361 k( 383) = ( 0.3750000 0.1167934 -0.2832085), wk = 0.0017361 k( 384) = ( 0.3750000 0.1167934 -0.1514748), wk = 0.0017361 k( 385) = ( 0.3750000 0.1167934 -0.0197412), wk = 0.0017361 k( 386) = ( 0.3750000 0.1167934 0.1119924), wk = 0.0017361 k( 387) = ( 0.3750000 0.2004514 0.3434618), wk = 0.0017361 k( 388) = ( 0.3750000 0.2004514 0.4751954), wk = 0.0017361 k( 389) = ( 0.3750000 0.2004514 0.6069290), wk = 0.0017361 k( 390) = ( 0.3750000 0.2004514 0.7386626), wk = 0.0017361 k( 391) = ( 0.3750000 0.2004514 0.8703962), wk = 0.0017361 k( 392) = ( 0.3750000 0.2004514 1.0021298), wk = 0.0017361 k( 393) = ( 0.3750000 0.2004514 -0.4469399), wk = 0.0017361 k( 394) = ( 0.3750000 0.2004514 -0.3152063), wk = 0.0017361 k( 395) = ( 0.3750000 0.2004514 -0.1834727), wk = 0.0017361 k( 396) = ( 0.3750000 0.2004514 -0.0517391), wk = 0.0017361 k( 397) = ( 0.3750000 0.2004514 0.0799946), wk = 0.0017361 k( 398) = ( 0.3750000 0.2004514 0.2117282), wk = 0.0017361 k( 399) = ( 0.3750000 0.2841094 0.4431976), wk = 0.0017361 k( 400) = ( 0.3750000 0.2841094 0.5749312), wk = 0.0017361 k( 401) = ( 0.3750000 0.2841094 0.7066648), wk = 0.0017361 k( 402) = ( 0.3750000 0.2841094 0.8383984), wk = 0.0017361 k( 403) = ( 0.3750000 0.2841094 0.9701320), wk = 0.0017361 k( 404) = ( 0.3750000 0.2841094 1.1018656), wk = 0.0017361 k( 405) = ( 0.3750000 0.2841094 -0.3472041), wk = 0.0017361 k( 406) = ( 0.3750000 0.2841094 -0.2154705), wk = 0.0017361 k( 407) = ( 0.3750000 0.2841094 -0.0837369), wk = 0.0017361 k( 408) = ( 0.3750000 0.2841094 0.0479967), wk = 0.0017361 k( 409) = ( 0.3750000 0.2841094 0.1797303), wk = 0.0017361 k( 410) = ( 0.3750000 0.2841094 0.3114640), wk = 0.0017361 k( 411) = ( 0.3750000 0.3677674 0.5429334), wk = 0.0017361 k( 412) = ( 0.3750000 0.3677674 0.6746670), wk = 0.0017361 k( 413) = ( 0.3750000 0.3677674 0.8064006), wk = 0.0017361 k( 414) = ( 0.3750000 0.3677674 0.9381342), wk = 0.0017361 k( 415) = ( 0.3750000 0.3677674 1.0698678), wk = 0.0017361 k( 416) = ( 0.3750000 0.3677674 1.2016014), wk = 0.0017361 k( 417) = ( 0.3750000 0.3677674 -0.2474683), wk = 0.0017361 k( 418) = ( 0.3750000 0.3677674 -0.1157347), wk = 0.0017361 k( 419) = ( 0.3750000 0.3677674 0.0159989), wk = 0.0017361 k( 420) = ( 0.3750000 0.3677674 0.1477325), wk = 0.0017361 k( 421) = ( 0.3750000 0.3677674 0.2794661), wk = 0.0017361 k( 422) = ( 0.3750000 0.3677674 0.4111997), wk = 0.0017361 k( 423) = ( 0.3750000 0.4514254 0.6426692), wk = 0.0017361 k( 424) = ( 0.3750000 0.4514254 0.7744028), wk = 0.0017361 k( 425) = ( 0.3750000 0.4514254 0.9061364), wk = 0.0017361 k( 426) = ( 0.3750000 0.4514254 1.0378700), wk = 0.0017361 k( 427) = ( 0.3750000 0.4514254 1.1696036), wk = 0.0017361 k( 428) = ( 0.3750000 0.4514254 1.3013372), wk = 0.0017361 k( 429) = ( 0.3750000 0.4514254 -0.1477325), wk = 0.0017361 k( 430) = ( 0.3750000 0.4514254 -0.0159989), wk = 0.0017361 k( 431) = ( 0.3750000 0.4514254 0.1157347), wk = 0.0017361 k( 432) = ( 0.3750000 0.4514254 0.2474683), wk = 0.0017361 k( 433) = ( 0.3750000 0.4514254 0.3792019), wk = 0.0017361 k( 434) = ( 0.3750000 0.4514254 0.5109355), wk = 0.0017361 k( 435) = ( 0.3750000 -0.4688128 -0.4544245), wk = 0.0017361 k( 436) = ( 0.3750000 -0.4688128 -0.3226909), wk = 0.0017361 k( 437) = ( 0.3750000 -0.4688128 -0.1909573), wk = 0.0017361 k( 438) = ( 0.3750000 -0.4688128 -0.0592237), wk = 0.0017361 k( 439) = ( 0.3750000 -0.4688128 0.0725099), wk = 0.0017361 k( 440) = ( 0.3750000 -0.4688128 0.2042435), wk = 0.0017361 k( 441) = ( 0.3750000 -0.4688128 -1.2448262), wk = 0.0017361 k( 442) = ( 0.3750000 -0.4688128 -1.1130926), wk = 0.0017361 k( 443) = ( 0.3750000 -0.4688128 -0.9813590), wk = 0.0017361 k( 444) = ( 0.3750000 -0.4688128 -0.8496254), wk = 0.0017361 k( 445) = ( 0.3750000 -0.4688128 -0.7178918), wk = 0.0017361 k( 446) = ( 0.3750000 -0.4688128 -0.5861582), wk = 0.0017361 k( 447) = ( 0.3750000 -0.3851548 -0.3546888), wk = 0.0017361 k( 448) = ( 0.3750000 -0.3851548 -0.2229551), wk = 0.0017361 k( 449) = ( 0.3750000 -0.3851548 -0.0912215), wk = 0.0017361 k( 450) = ( 0.3750000 -0.3851548 0.0405121), wk = 0.0017361 k( 451) = ( 0.3750000 -0.3851548 0.1722457), wk = 0.0017361 k( 452) = ( 0.3750000 -0.3851548 0.3039793), wk = 0.0017361 k( 453) = ( 0.3750000 -0.3851548 -1.1450904), wk = 0.0017361 k( 454) = ( 0.3750000 -0.3851548 -1.0133568), wk = 0.0017361 k( 455) = ( 0.3750000 -0.3851548 -0.8816232), wk = 0.0017361 k( 456) = ( 0.3750000 -0.3851548 -0.7498896), wk = 0.0017361 k( 457) = ( 0.3750000 -0.3851548 -0.6181560), wk = 0.0017361 k( 458) = ( 0.3750000 -0.3851548 -0.4864224), wk = 0.0017361 k( 459) = ( 0.3750000 -0.3014967 -0.2549530), wk = 0.0017361 k( 460) = ( 0.3750000 -0.3014967 -0.1232194), wk = 0.0017361 k( 461) = ( 0.3750000 -0.3014967 0.0085143), wk = 0.0017361 k( 462) = ( 0.3750000 -0.3014967 0.1402479), wk = 0.0017361 k( 463) = ( 0.3750000 -0.3014967 0.2719815), wk = 0.0017361 k( 464) = ( 0.3750000 -0.3014967 0.4037151), wk = 0.0017361 k( 465) = ( 0.3750000 -0.3014967 -1.0453546), wk = 0.0017361 k( 466) = ( 0.3750000 -0.3014967 -0.9136210), wk = 0.0017361 k( 467) = ( 0.3750000 -0.3014967 -0.7818874), wk = 0.0017361 k( 468) = ( 0.3750000 -0.3014967 -0.6501538), wk = 0.0017361 k( 469) = ( 0.3750000 -0.3014967 -0.5184202), wk = 0.0017361 k( 470) = ( 0.3750000 -0.3014967 -0.3866866), wk = 0.0017361 k( 471) = ( 0.3750000 -0.2178387 -0.1552172), wk = 0.0017361 k( 472) = ( 0.3750000 -0.2178387 -0.0234836), wk = 0.0017361 k( 473) = ( 0.3750000 -0.2178387 0.1082501), wk = 0.0017361 k( 474) = ( 0.3750000 -0.2178387 0.2399837), wk = 0.0017361 k( 475) = ( 0.3750000 -0.2178387 0.3717173), wk = 0.0017361 k( 476) = ( 0.3750000 -0.2178387 0.5034509), wk = 0.0017361 k( 477) = ( 0.3750000 -0.2178387 -0.9456188), wk = 0.0017361 k( 478) = ( 0.3750000 -0.2178387 -0.8138852), wk = 0.0017361 k( 479) = ( 0.3750000 -0.2178387 -0.6821516), wk = 0.0017361 k( 480) = ( 0.3750000 -0.2178387 -0.5504180), wk = 0.0017361 k( 481) = ( 0.3750000 -0.2178387 -0.4186844), wk = 0.0017361 k( 482) = ( 0.3750000 -0.2178387 -0.2869508), wk = 0.0017361 k( 483) = ( 0.3750000 -0.1341807 -0.0554814), wk = 0.0017361 k( 484) = ( 0.3750000 -0.1341807 0.0762522), wk = 0.0017361 k( 485) = ( 0.3750000 -0.1341807 0.2079858), wk = 0.0017361 k( 486) = ( 0.3750000 -0.1341807 0.3397195), wk = 0.0017361 k( 487) = ( 0.3750000 -0.1341807 0.4714531), wk = 0.0017361 k( 488) = ( 0.3750000 -0.1341807 0.6031867), wk = 0.0017361 k( 489) = ( 0.3750000 -0.1341807 -0.8458831), wk = 0.0017361 k( 490) = ( 0.3750000 -0.1341807 -0.7141494), wk = 0.0017361 k( 491) = ( 0.3750000 -0.1341807 -0.5824158), wk = 0.0017361 k( 492) = ( 0.3750000 -0.1341807 -0.4506822), wk = 0.0017361 k( 493) = ( 0.3750000 -0.1341807 -0.3189486), wk = 0.0017361 k( 494) = ( 0.3750000 -0.1341807 -0.1872150), wk = 0.0017361 k( 495) = ( 0.3750000 -0.0505227 0.0442544), wk = 0.0017361 k( 496) = ( 0.3750000 -0.0505227 0.1759880), wk = 0.0017361 k( 497) = ( 0.3750000 -0.0505227 0.3077216), wk = 0.0017361 k( 498) = ( 0.3750000 -0.0505227 0.4394552), wk = 0.0017361 k( 499) = ( 0.3750000 -0.0505227 0.5711889), wk = 0.0017361 k( 500) = ( 0.3750000 -0.0505227 0.7029225), wk = 0.0017361 k( 501) = ( 0.3750000 -0.0505227 -0.7461473), wk = 0.0017361 k( 502) = ( 0.3750000 -0.0505227 -0.6144137), wk = 0.0017361 k( 503) = ( 0.3750000 -0.0505227 -0.4826800), wk = 0.0017361 k( 504) = ( 0.3750000 -0.0505227 -0.3509464), wk = 0.0017361 k( 505) = ( 0.3750000 -0.0505227 -0.2192128), wk = 0.0017361 k( 506) = ( 0.3750000 -0.0505227 -0.0874792), wk = 0.0017361 k( 507) = ( -0.5000000 -0.0441804 -0.1919869), wk = 0.0008681 k( 508) = ( -0.5000000 -0.0441804 -0.0602533), wk = 0.0017361 k( 509) = ( -0.5000000 -0.0441804 0.0714803), wk = 0.0017361 k( 510) = ( -0.5000000 -0.0441804 0.2032139), wk = 0.0017361 k( 511) = ( -0.5000000 -0.0441804 0.3349475), wk = 0.0017361 k( 512) = ( -0.5000000 -0.0441804 0.4666811), wk = 0.0017361 k( 513) = ( -0.5000000 -0.0441804 -0.9823886), wk = 0.0008681 k( 514) = ( -0.5000000 0.0394776 -0.0922511), wk = 0.0017361 k( 515) = ( -0.5000000 0.0394776 0.0394825), wk = 0.0017361 k( 516) = ( -0.5000000 0.0394776 0.1712161), wk = 0.0017361 k( 517) = ( -0.5000000 0.0394776 0.3029497), wk = 0.0017361 k( 518) = ( -0.5000000 0.0394776 0.4346833), wk = 0.0017361 k( 519) = ( -0.5000000 0.0394776 0.5664169), wk = 0.0017361 k( 520) = ( -0.5000000 0.0394776 -0.8826528), wk = 0.0017361 k( 521) = ( -0.5000000 0.0394776 -0.7509192), wk = 0.0017361 k( 522) = ( -0.5000000 0.0394776 -0.6191856), wk = 0.0017361 k( 523) = ( -0.5000000 0.0394776 -0.4874520), wk = 0.0017361 k( 524) = ( -0.5000000 0.0394776 -0.3557184), wk = 0.0017361 k( 525) = ( -0.5000000 0.0394776 -0.2239848), wk = 0.0017361 k( 526) = ( -0.5000000 0.1231356 0.0074847), wk = 0.0017361 k( 527) = ( -0.5000000 0.1231356 0.1392183), wk = 0.0017361 k( 528) = ( -0.5000000 0.1231356 0.2709519), wk = 0.0017361 k( 529) = ( -0.5000000 0.1231356 0.4026855), wk = 0.0017361 k( 530) = ( -0.5000000 0.1231356 0.5344191), wk = 0.0017361 k( 531) = ( -0.5000000 0.1231356 0.6661527), wk = 0.0017361 k( 532) = ( -0.5000000 0.1231356 -0.7829170), wk = 0.0017361 k( 533) = ( -0.5000000 0.1231356 -0.6511834), wk = 0.0017361 k( 534) = ( -0.5000000 0.1231356 -0.5194498), wk = 0.0017361 k( 535) = ( -0.5000000 0.1231356 -0.3877162), wk = 0.0017361 k( 536) = ( -0.5000000 0.1231356 -0.2559826), wk = 0.0017361 k( 537) = ( -0.5000000 0.1231356 -0.1242490), wk = 0.0017361 k( 538) = ( -0.5000000 0.2067936 0.1072204), wk = 0.0017361 k( 539) = ( -0.5000000 0.2067936 0.2389541), wk = 0.0017361 k( 540) = ( -0.5000000 0.2067936 0.3706877), wk = 0.0017361 k( 541) = ( -0.5000000 0.2067936 0.5024213), wk = 0.0017361 k( 542) = ( -0.5000000 0.2067936 0.6341549), wk = 0.0017361 k( 543) = ( -0.5000000 0.2067936 0.7658885), wk = 0.0017361 k( 544) = ( -0.5000000 0.2067936 -0.6831812), wk = 0.0017361 k( 545) = ( -0.5000000 0.2067936 -0.5514476), wk = 0.0017361 k( 546) = ( -0.5000000 0.2067936 -0.4197140), wk = 0.0017361 k( 547) = ( -0.5000000 0.2067936 -0.2879804), wk = 0.0017361 k( 548) = ( -0.5000000 0.2067936 -0.1562468), wk = 0.0017361 k( 549) = ( -0.5000000 0.2067936 -0.0245132), wk = 0.0017361 k( 550) = ( -0.5000000 0.2904516 0.2069562), wk = 0.0017361 k( 551) = ( -0.5000000 0.2904516 0.3386898), wk = 0.0017361 k( 552) = ( -0.5000000 0.2904516 0.4704235), wk = 0.0017361 k( 553) = ( -0.5000000 0.2904516 0.6021571), wk = 0.0017361 k( 554) = ( -0.5000000 0.2904516 0.7338907), wk = 0.0017361 k( 555) = ( -0.5000000 0.2904516 0.8656243), wk = 0.0017361 k( 556) = ( -0.5000000 0.2904516 -0.5834454), wk = 0.0017361 k( 557) = ( -0.5000000 0.2904516 -0.4517118), wk = 0.0017361 k( 558) = ( -0.5000000 0.2904516 -0.3199782), wk = 0.0017361 k( 559) = ( -0.5000000 0.2904516 -0.1882446), wk = 0.0017361 k( 560) = ( -0.5000000 0.2904516 -0.0565110), wk = 0.0017361 k( 561) = ( -0.5000000 0.2904516 0.0752226), wk = 0.0017361 k( 562) = ( -0.5000000 0.3741096 0.3066920), wk = 0.0017361 k( 563) = ( -0.5000000 0.3741096 0.4384256), wk = 0.0017361 k( 564) = ( -0.5000000 0.3741096 0.5701592), wk = 0.0017361 k( 565) = ( -0.5000000 0.3741096 0.7018929), wk = 0.0017361 k( 566) = ( -0.5000000 0.3741096 0.8336265), wk = 0.0017361 k( 567) = ( -0.5000000 0.3741096 0.9653601), wk = 0.0017361 k( 568) = ( -0.5000000 0.3741096 -0.4837097), wk = 0.0017361 k( 569) = ( -0.5000000 0.3741096 -0.3519760), wk = 0.0017361 k( 570) = ( -0.5000000 0.3741096 -0.2202424), wk = 0.0017361 k( 571) = ( -0.5000000 0.3741096 -0.0885088), wk = 0.0017361 k( 572) = ( -0.5000000 0.3741096 0.0432248), wk = 0.0017361 k( 573) = ( -0.5000000 0.3741096 0.1749584), wk = 0.0017361 k( 574) = ( -0.5000000 -0.5461286 -0.7904017), wk = 0.0008681 k( 575) = ( -0.5000000 -0.5461286 -0.6586681), wk = 0.0017361 k( 576) = ( -0.5000000 -0.5461286 -0.5269344), wk = 0.0017361 k( 577) = ( -0.5000000 -0.5461286 -0.3952008), wk = 0.0017361 k( 578) = ( -0.5000000 -0.5461286 -0.2634672), wk = 0.0017361 k( 579) = ( -0.5000000 -0.5461286 -0.1317336), wk = 0.0017361 k( 580) = ( -0.5000000 -0.5461286 -1.5808033), wk = 0.0008681 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0008681 k( 2) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0017361 k( 3) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0017361 k( 4) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0017361 k( 5) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0017361 k( 6) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0017361 k( 7) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0008681 k( 8) = ( 0.0000000 0.0833333 -0.0000000), wk = 0.0017361 k( 9) = ( 0.0000000 0.0833333 0.0833333), wk = 0.0017361 k( 10) = ( 0.0000000 0.0833333 0.1666667), wk = 0.0017361 k( 11) = ( 0.0000000 0.0833333 0.2500000), wk = 0.0017361 k( 12) = ( 0.0000000 0.0833333 0.3333333), wk = 0.0017361 k( 13) = ( 0.0000000 0.0833333 0.4166667), wk = 0.0017361 k( 14) = ( 0.0000000 0.0833333 -0.5000000), wk = 0.0017361 k( 15) = ( 0.0000000 0.0833333 -0.4166667), wk = 0.0017361 k( 16) = ( 0.0000000 0.0833333 -0.3333333), wk = 0.0017361 k( 17) = ( 0.0000000 0.0833333 -0.2500000), wk = 0.0017361 k( 18) = ( 0.0000000 0.0833333 -0.1666667), wk = 0.0017361 k( 19) = ( 0.0000000 0.0833333 -0.0833333), wk = 0.0017361 k( 20) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0017361 k( 21) = ( 0.0000000 0.1666667 0.0833333), wk = 0.0017361 k( 22) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0017361 k( 23) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0017361 k( 24) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0017361 k( 25) = ( 0.0000000 0.1666667 0.4166667), wk = 0.0017361 k( 26) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0017361 k( 27) = ( 0.0000000 0.1666667 -0.4166667), wk = 0.0017361 k( 28) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0017361 k( 29) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0017361 k( 30) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0017361 k( 31) = ( 0.0000000 0.1666667 -0.0833333), wk = 0.0017361 k( 32) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0017361 k( 33) = ( 0.0000000 0.2500000 0.0833333), wk = 0.0017361 k( 34) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0017361 k( 35) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0017361 k( 36) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0017361 k( 37) = ( 0.0000000 0.2500000 0.4166667), wk = 0.0017361 k( 38) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0017361 k( 39) = ( 0.0000000 0.2500000 -0.4166667), wk = 0.0017361 k( 40) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0017361 k( 41) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0017361 k( 42) = ( 0.0000000 0.2500000 -0.1666667), wk = 0.0017361 k( 43) = ( 0.0000000 0.2500000 -0.0833333), wk = 0.0017361 k( 44) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0017361 k( 45) = ( 0.0000000 0.3333333 0.0833333), wk = 0.0017361 k( 46) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0017361 k( 47) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0017361 k( 48) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0017361 k( 49) = ( 0.0000000 0.3333333 0.4166667), wk = 0.0017361 k( 50) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0017361 k( 51) = ( 0.0000000 0.3333333 -0.4166667), wk = 0.0017361 k( 52) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0017361 k( 53) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0017361 k( 54) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0017361 k( 55) = ( 0.0000000 0.3333333 -0.0833333), wk = 0.0017361 k( 56) = ( 0.0000000 0.4166667 0.0000000), wk = 0.0017361 k( 57) = ( 0.0000000 0.4166667 0.0833333), wk = 0.0017361 k( 58) = ( 0.0000000 0.4166667 0.1666667), wk = 0.0017361 k( 59) = ( 0.0000000 0.4166667 0.2500000), wk = 0.0017361 k( 60) = ( 0.0000000 0.4166667 0.3333333), wk = 0.0017361 k( 61) = ( 0.0000000 0.4166667 0.4166667), wk = 0.0017361 k( 62) = ( 0.0000000 0.4166667 -0.5000000), wk = 0.0017361 k( 63) = ( 0.0000000 0.4166667 -0.4166667), wk = 0.0017361 k( 64) = ( 0.0000000 0.4166667 -0.3333333), wk = 0.0017361 k( 65) = ( 0.0000000 0.4166667 -0.2500000), wk = 0.0017361 k( 66) = ( 0.0000000 0.4166667 -0.1666667), wk = 0.0017361 k( 67) = ( 0.0000000 0.4166667 -0.0833333), wk = 0.0017361 k( 68) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0008681 k( 69) = ( 0.0000000 -0.5000000 0.0833333), wk = 0.0017361 k( 70) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0017361 k( 71) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0017361 k( 72) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0017361 k( 73) = ( 0.0000000 -0.5000000 0.4166667), wk = 0.0017361 k( 74) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0008681 k( 75) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0017361 k( 76) = ( 0.1250000 0.0000000 0.0833333), wk = 0.0017361 k( 77) = ( 0.1250000 0.0000000 0.1666667), wk = 0.0017361 k( 78) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0017361 k( 79) = ( 0.1250000 0.0000000 0.3333333), wk = 0.0017361 k( 80) = ( 0.1250000 0.0000000 0.4166667), wk = 0.0017361 k( 81) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0017361 k( 82) = ( 0.1250000 0.0000000 -0.4166667), wk = 0.0017361 k( 83) = ( 0.1250000 0.0000000 -0.3333333), wk = 0.0017361 k( 84) = ( 0.1250000 0.0000000 -0.2500000), wk = 0.0017361 k( 85) = ( 0.1250000 0.0000000 -0.1666667), wk = 0.0017361 k( 86) = ( 0.1250000 0.0000000 -0.0833333), wk = 0.0017361 k( 87) = ( 0.1250000 0.0833333 0.0000000), wk = 0.0017361 k( 88) = ( 0.1250000 0.0833333 0.0833333), wk = 0.0017361 k( 89) = ( 0.1250000 0.0833333 0.1666667), wk = 0.0017361 k( 90) = ( 0.1250000 0.0833333 0.2500000), wk = 0.0017361 k( 91) = ( 0.1250000 0.0833333 0.3333333), wk = 0.0017361 k( 92) = ( 0.1250000 0.0833333 0.4166667), wk = 0.0017361 k( 93) = ( 0.1250000 0.0833333 -0.5000000), wk = 0.0017361 k( 94) = ( 0.1250000 0.0833333 -0.4166667), wk = 0.0017361 k( 95) = ( 0.1250000 0.0833333 -0.3333333), wk = 0.0017361 k( 96) = ( 0.1250000 0.0833333 -0.2500000), wk = 0.0017361 k( 97) = ( 0.1250000 0.0833333 -0.1666667), wk = 0.0017361 k( 98) = ( 0.1250000 0.0833333 -0.0833333), wk = 0.0017361 k( 99) = ( 0.1250000 0.1666667 -0.0000000), wk = 0.0017361 k( 100) = ( 0.1250000 0.1666667 0.0833333), wk = 0.0017361 k( 101) = ( 0.1250000 0.1666667 0.1666667), wk = 0.0017361 k( 102) = ( 0.1250000 0.1666667 0.2500000), wk = 0.0017361 k( 103) = ( 0.1250000 0.1666667 0.3333333), wk = 0.0017361 k( 104) = ( 0.1250000 0.1666667 0.4166667), wk = 0.0017361 k( 105) = ( 0.1250000 0.1666667 -0.5000000), wk = 0.0017361 k( 106) = ( 0.1250000 0.1666667 -0.4166667), wk = 0.0017361 k( 107) = ( 0.1250000 0.1666667 -0.3333333), wk = 0.0017361 k( 108) = ( 0.1250000 0.1666667 -0.2500000), wk = 0.0017361 k( 109) = ( 0.1250000 0.1666667 -0.1666667), wk = 0.0017361 k( 110) = ( 0.1250000 0.1666667 -0.0833333), wk = 0.0017361 k( 111) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0017361 k( 112) = ( 0.1250000 0.2500000 0.0833333), wk = 0.0017361 k( 113) = ( 0.1250000 0.2500000 0.1666667), wk = 0.0017361 k( 114) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0017361 k( 115) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0017361 k( 116) = ( 0.1250000 0.2500000 0.4166667), wk = 0.0017361 k( 117) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0017361 k( 118) = ( 0.1250000 0.2500000 -0.4166667), wk = 0.0017361 k( 119) = ( 0.1250000 0.2500000 -0.3333333), wk = 0.0017361 k( 120) = ( 0.1250000 0.2500000 -0.2500000), wk = 0.0017361 k( 121) = ( 0.1250000 0.2500000 -0.1666667), wk = 0.0017361 k( 122) = ( 0.1250000 0.2500000 -0.0833333), wk = 0.0017361 k( 123) = ( 0.1250000 0.3333333 -0.0000000), wk = 0.0017361 k( 124) = ( 0.1250000 0.3333333 0.0833333), wk = 0.0017361 k( 125) = ( 0.1250000 0.3333333 0.1666667), wk = 0.0017361 k( 126) = ( 0.1250000 0.3333333 0.2500000), wk = 0.0017361 k( 127) = ( 0.1250000 0.3333333 0.3333333), wk = 0.0017361 k( 128) = ( 0.1250000 0.3333333 0.4166667), wk = 0.0017361 k( 129) = ( 0.1250000 0.3333333 -0.5000000), wk = 0.0017361 k( 130) = ( 0.1250000 0.3333333 -0.4166667), wk = 0.0017361 k( 131) = ( 0.1250000 0.3333333 -0.3333333), wk = 0.0017361 k( 132) = ( 0.1250000 0.3333333 -0.2500000), wk = 0.0017361 k( 133) = ( 0.1250000 0.3333333 -0.1666667), wk = 0.0017361 k( 134) = ( 0.1250000 0.3333333 -0.0833333), wk = 0.0017361 k( 135) = ( 0.1250000 0.4166667 0.0000000), wk = 0.0017361 k( 136) = ( 0.1250000 0.4166667 0.0833333), wk = 0.0017361 k( 137) = ( 0.1250000 0.4166667 0.1666667), wk = 0.0017361 k( 138) = ( 0.1250000 0.4166667 0.2500000), wk = 0.0017361 k( 139) = ( 0.1250000 0.4166667 0.3333333), wk = 0.0017361 k( 140) = ( 0.1250000 0.4166667 0.4166667), wk = 0.0017361 k( 141) = ( 0.1250000 0.4166667 -0.5000000), wk = 0.0017361 k( 142) = ( 0.1250000 0.4166667 -0.4166667), wk = 0.0017361 k( 143) = ( 0.1250000 0.4166667 -0.3333333), wk = 0.0017361 k( 144) = ( 0.1250000 0.4166667 -0.2500000), wk = 0.0017361 k( 145) = ( 0.1250000 0.4166667 -0.1666667), wk = 0.0017361 k( 146) = ( 0.1250000 0.4166667 -0.0833333), wk = 0.0017361 k( 147) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0017361 k( 148) = ( 0.1250000 -0.5000000 0.0833333), wk = 0.0017361 k( 149) = ( 0.1250000 -0.5000000 0.1666667), wk = 0.0017361 k( 150) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0017361 k( 151) = ( 0.1250000 -0.5000000 0.3333333), wk = 0.0017361 k( 152) = ( 0.1250000 -0.5000000 0.4166667), wk = 0.0017361 k( 153) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0017361 k( 154) = ( 0.1250000 -0.5000000 -0.4166667), wk = 0.0017361 k( 155) = ( 0.1250000 -0.5000000 -0.3333333), wk = 0.0017361 k( 156) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0017361 k( 157) = ( 0.1250000 -0.5000000 -0.1666667), wk = 0.0017361 k( 158) = ( 0.1250000 -0.5000000 -0.0833333), wk = 0.0017361 k( 159) = ( 0.1250000 -0.4166667 -0.0000000), wk = 0.0017361 k( 160) = ( 0.1250000 -0.4166667 0.0833333), wk = 0.0017361 k( 161) = ( 0.1250000 -0.4166667 0.1666667), wk = 0.0017361 k( 162) = ( 0.1250000 -0.4166667 0.2500000), wk = 0.0017361 k( 163) = ( 0.1250000 -0.4166667 0.3333333), wk = 0.0017361 k( 164) = ( 0.1250000 -0.4166667 0.4166667), wk = 0.0017361 k( 165) = ( 0.1250000 -0.4166667 -0.5000000), wk = 0.0017361 k( 166) = ( 0.1250000 -0.4166667 -0.4166667), wk = 0.0017361 k( 167) = ( 0.1250000 -0.4166667 -0.3333333), wk = 0.0017361 k( 168) = ( 0.1250000 -0.4166667 -0.2500000), wk = 0.0017361 k( 169) = ( 0.1250000 -0.4166667 -0.1666667), wk = 0.0017361 k( 170) = ( 0.1250000 -0.4166667 -0.0833333), wk = 0.0017361 k( 171) = ( 0.1250000 -0.3333333 0.0000000), wk = 0.0017361 k( 172) = ( 0.1250000 -0.3333333 0.0833333), wk = 0.0017361 k( 173) = ( 0.1250000 -0.3333333 0.1666667), wk = 0.0017361 k( 174) = ( 0.1250000 -0.3333333 0.2500000), wk = 0.0017361 k( 175) = ( 0.1250000 -0.3333333 0.3333333), wk = 0.0017361 k( 176) = ( 0.1250000 -0.3333333 0.4166667), wk = 0.0017361 k( 177) = ( 0.1250000 -0.3333333 -0.5000000), wk = 0.0017361 k( 178) = ( 0.1250000 -0.3333333 -0.4166667), wk = 0.0017361 k( 179) = ( 0.1250000 -0.3333333 -0.3333333), wk = 0.0017361 k( 180) = ( 0.1250000 -0.3333333 -0.2500000), wk = 0.0017361 k( 181) = ( 0.1250000 -0.3333333 -0.1666667), wk = 0.0017361 k( 182) = ( 0.1250000 -0.3333333 -0.0833333), wk = 0.0017361 k( 183) = ( 0.1250000 -0.2500000 -0.0000000), wk = 0.0017361 k( 184) = ( 0.1250000 -0.2500000 0.0833333), wk = 0.0017361 k( 185) = ( 0.1250000 -0.2500000 0.1666667), wk = 0.0017361 k( 186) = ( 0.1250000 -0.2500000 0.2500000), wk = 0.0017361 k( 187) = ( 0.1250000 -0.2500000 0.3333333), wk = 0.0017361 k( 188) = ( 0.1250000 -0.2500000 0.4166667), wk = 0.0017361 k( 189) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0017361 k( 190) = ( 0.1250000 -0.2500000 -0.4166667), wk = 0.0017361 k( 191) = ( 0.1250000 -0.2500000 -0.3333333), wk = 0.0017361 k( 192) = ( 0.1250000 -0.2500000 -0.2500000), wk = 0.0017361 k( 193) = ( 0.1250000 -0.2500000 -0.1666667), wk = 0.0017361 k( 194) = ( 0.1250000 -0.2500000 -0.0833333), wk = 0.0017361 k( 195) = ( 0.1250000 -0.1666667 -0.0000000), wk = 0.0017361 k( 196) = ( 0.1250000 -0.1666667 0.0833333), wk = 0.0017361 k( 197) = ( 0.1250000 -0.1666667 0.1666667), wk = 0.0017361 k( 198) = ( 0.1250000 -0.1666667 0.2500000), wk = 0.0017361 k( 199) = ( 0.1250000 -0.1666667 0.3333333), wk = 0.0017361 k( 200) = ( 0.1250000 -0.1666667 0.4166667), wk = 0.0017361 k( 201) = ( 0.1250000 -0.1666667 -0.5000000), wk = 0.0017361 k( 202) = ( 0.1250000 -0.1666667 -0.4166667), wk = 0.0017361 k( 203) = ( 0.1250000 -0.1666667 -0.3333333), wk = 0.0017361 k( 204) = ( 0.1250000 -0.1666667 -0.2500000), wk = 0.0017361 k( 205) = ( 0.1250000 -0.1666667 -0.1666667), wk = 0.0017361 k( 206) = ( 0.1250000 -0.1666667 -0.0833333), wk = 0.0017361 k( 207) = ( 0.1250000 -0.0833333 -0.0000000), wk = 0.0017361 k( 208) = ( 0.1250000 -0.0833333 0.0833333), wk = 0.0017361 k( 209) = ( 0.1250000 -0.0833333 0.1666667), wk = 0.0017361 k( 210) = ( 0.1250000 -0.0833333 0.2500000), wk = 0.0017361 k( 211) = ( 0.1250000 -0.0833333 0.3333333), wk = 0.0017361 k( 212) = ( 0.1250000 -0.0833333 0.4166667), wk = 0.0017361 k( 213) = ( 0.1250000 -0.0833333 -0.5000000), wk = 0.0017361 k( 214) = ( 0.1250000 -0.0833333 -0.4166667), wk = 0.0017361 k( 215) = ( 0.1250000 -0.0833333 -0.3333333), wk = 0.0017361 k( 216) = ( 0.1250000 -0.0833333 -0.2500000), wk = 0.0017361 k( 217) = ( 0.1250000 -0.0833333 -0.1666667), wk = 0.0017361 k( 218) = ( 0.1250000 -0.0833333 -0.0833333), wk = 0.0017361 k( 219) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0017361 k( 220) = ( 0.2500000 0.0000000 0.0833333), wk = 0.0017361 k( 221) = ( 0.2500000 0.0000000 0.1666667), wk = 0.0017361 k( 222) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0017361 k( 223) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0017361 k( 224) = ( 0.2500000 0.0000000 0.4166667), wk = 0.0017361 k( 225) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0017361 k( 226) = ( 0.2500000 0.0000000 -0.4166667), wk = 0.0017361 k( 227) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0017361 k( 228) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0017361 k( 229) = ( 0.2500000 0.0000000 -0.1666667), wk = 0.0017361 k( 230) = ( 0.2500000 0.0000000 -0.0833333), wk = 0.0017361 k( 231) = ( 0.2500000 0.0833333 0.0000000), wk = 0.0017361 k( 232) = ( 0.2500000 0.0833333 0.0833333), wk = 0.0017361 k( 233) = ( 0.2500000 0.0833333 0.1666667), wk = 0.0017361 k( 234) = ( 0.2500000 0.0833333 0.2500000), wk = 0.0017361 k( 235) = ( 0.2500000 0.0833333 0.3333333), wk = 0.0017361 k( 236) = ( 0.2500000 0.0833333 0.4166667), wk = 0.0017361 k( 237) = ( 0.2500000 0.0833333 -0.5000000), wk = 0.0017361 k( 238) = ( 0.2500000 0.0833333 -0.4166667), wk = 0.0017361 k( 239) = ( 0.2500000 0.0833333 -0.3333333), wk = 0.0017361 k( 240) = ( 0.2500000 0.0833333 -0.2500000), wk = 0.0017361 k( 241) = ( 0.2500000 0.0833333 -0.1666667), wk = 0.0017361 k( 242) = ( 0.2500000 0.0833333 -0.0833333), wk = 0.0017361 k( 243) = ( 0.2500000 0.1666667 0.0000000), wk = 0.0017361 k( 244) = ( 0.2500000 0.1666667 0.0833333), wk = 0.0017361 k( 245) = ( 0.2500000 0.1666667 0.1666667), wk = 0.0017361 k( 246) = ( 0.2500000 0.1666667 0.2500000), wk = 0.0017361 k( 247) = ( 0.2500000 0.1666667 0.3333333), wk = 0.0017361 k( 248) = ( 0.2500000 0.1666667 0.4166667), wk = 0.0017361 k( 249) = ( 0.2500000 0.1666667 -0.5000000), wk = 0.0017361 k( 250) = ( 0.2500000 0.1666667 -0.4166667), wk = 0.0017361 k( 251) = ( 0.2500000 0.1666667 -0.3333333), wk = 0.0017361 k( 252) = ( 0.2500000 0.1666667 -0.2500000), wk = 0.0017361 k( 253) = ( 0.2500000 0.1666667 -0.1666667), wk = 0.0017361 k( 254) = ( 0.2500000 0.1666667 -0.0833333), wk = 0.0017361 k( 255) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0017361 k( 256) = ( 0.2500000 0.2500000 0.0833333), wk = 0.0017361 k( 257) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0017361 k( 258) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0017361 k( 259) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0017361 k( 260) = ( 0.2500000 0.2500000 0.4166667), wk = 0.0017361 k( 261) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0017361 k( 262) = ( 0.2500000 0.2500000 -0.4166667), wk = 0.0017361 k( 263) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0017361 k( 264) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0017361 k( 265) = ( 0.2500000 0.2500000 -0.1666667), wk = 0.0017361 k( 266) = ( 0.2500000 0.2500000 -0.0833333), wk = 0.0017361 k( 267) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.0017361 k( 268) = ( 0.2500000 0.3333333 0.0833333), wk = 0.0017361 k( 269) = ( 0.2500000 0.3333333 0.1666667), wk = 0.0017361 k( 270) = ( 0.2500000 0.3333333 0.2500000), wk = 0.0017361 k( 271) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0017361 k( 272) = ( 0.2500000 0.3333333 0.4166667), wk = 0.0017361 k( 273) = ( 0.2500000 0.3333333 -0.5000000), wk = 0.0017361 k( 274) = ( 0.2500000 0.3333333 -0.4166667), wk = 0.0017361 k( 275) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.0017361 k( 276) = ( 0.2500000 0.3333333 -0.2500000), wk = 0.0017361 k( 277) = ( 0.2500000 0.3333333 -0.1666667), wk = 0.0017361 k( 278) = ( 0.2500000 0.3333333 -0.0833333), wk = 0.0017361 k( 279) = ( 0.2500000 0.4166667 -0.0000000), wk = 0.0017361 k( 280) = ( 0.2500000 0.4166667 0.0833333), wk = 0.0017361 k( 281) = ( 0.2500000 0.4166667 0.1666667), wk = 0.0017361 k( 282) = ( 0.2500000 0.4166667 0.2500000), wk = 0.0017361 k( 283) = ( 0.2500000 0.4166667 0.3333333), wk = 0.0017361 k( 284) = ( 0.2500000 0.4166667 0.4166667), wk = 0.0017361 k( 285) = ( 0.2500000 0.4166667 -0.5000000), wk = 0.0017361 k( 286) = ( 0.2500000 0.4166667 -0.4166667), wk = 0.0017361 k( 287) = ( 0.2500000 0.4166667 -0.3333333), wk = 0.0017361 k( 288) = ( 0.2500000 0.4166667 -0.2500000), wk = 0.0017361 k( 289) = ( 0.2500000 0.4166667 -0.1666667), wk = 0.0017361 k( 290) = ( 0.2500000 0.4166667 -0.0833333), wk = 0.0017361 k( 291) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0017361 k( 292) = ( 0.2500000 -0.5000000 0.0833333), wk = 0.0017361 k( 293) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0017361 k( 294) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0017361 k( 295) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0017361 k( 296) = ( 0.2500000 -0.5000000 0.4166667), wk = 0.0017361 k( 297) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0017361 k( 298) = ( 0.2500000 -0.5000000 -0.4166667), wk = 0.0017361 k( 299) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0017361 k( 300) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0017361 k( 301) = ( 0.2500000 -0.5000000 -0.1666667), wk = 0.0017361 k( 302) = ( 0.2500000 -0.5000000 -0.0833333), wk = 0.0017361 k( 303) = ( 0.2500000 -0.4166667 -0.0000000), wk = 0.0017361 k( 304) = ( 0.2500000 -0.4166667 0.0833333), wk = 0.0017361 k( 305) = ( 0.2500000 -0.4166667 0.1666667), wk = 0.0017361 k( 306) = ( 0.2500000 -0.4166667 0.2500000), wk = 0.0017361 k( 307) = ( 0.2500000 -0.4166667 0.3333333), wk = 0.0017361 k( 308) = ( 0.2500000 -0.4166667 0.4166667), wk = 0.0017361 k( 309) = ( 0.2500000 -0.4166667 -0.5000000), wk = 0.0017361 k( 310) = ( 0.2500000 -0.4166667 -0.4166667), wk = 0.0017361 k( 311) = ( 0.2500000 -0.4166667 -0.3333333), wk = 0.0017361 k( 312) = ( 0.2500000 -0.4166667 -0.2500000), wk = 0.0017361 k( 313) = ( 0.2500000 -0.4166667 -0.1666667), wk = 0.0017361 k( 314) = ( 0.2500000 -0.4166667 -0.0833333), wk = 0.0017361 k( 315) = ( 0.2500000 -0.3333333 -0.0000000), wk = 0.0017361 k( 316) = ( 0.2500000 -0.3333333 0.0833333), wk = 0.0017361 k( 317) = ( 0.2500000 -0.3333333 0.1666667), wk = 0.0017361 k( 318) = ( 0.2500000 -0.3333333 0.2500000), wk = 0.0017361 k( 319) = ( 0.2500000 -0.3333333 0.3333333), wk = 0.0017361 k( 320) = ( 0.2500000 -0.3333333 0.4166667), wk = 0.0017361 k( 321) = ( 0.2500000 -0.3333333 -0.5000000), wk = 0.0017361 k( 322) = ( 0.2500000 -0.3333333 -0.4166667), wk = 0.0017361 k( 323) = ( 0.2500000 -0.3333333 -0.3333333), wk = 0.0017361 k( 324) = ( 0.2500000 -0.3333333 -0.2500000), wk = 0.0017361 k( 325) = ( 0.2500000 -0.3333333 -0.1666667), wk = 0.0017361 k( 326) = ( 0.2500000 -0.3333333 -0.0833333), wk = 0.0017361 k( 327) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0017361 k( 328) = ( 0.2500000 -0.2500000 0.0833333), wk = 0.0017361 k( 329) = ( 0.2500000 -0.2500000 0.1666667), wk = 0.0017361 k( 330) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0017361 k( 331) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0017361 k( 332) = ( 0.2500000 -0.2500000 0.4166667), wk = 0.0017361 k( 333) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0017361 k( 334) = ( 0.2500000 -0.2500000 -0.4166667), wk = 0.0017361 k( 335) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0017361 k( 336) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0017361 k( 337) = ( 0.2500000 -0.2500000 -0.1666667), wk = 0.0017361 k( 338) = ( 0.2500000 -0.2500000 -0.0833333), wk = 0.0017361 k( 339) = ( 0.2500000 -0.1666667 -0.0000000), wk = 0.0017361 k( 340) = ( 0.2500000 -0.1666667 0.0833333), wk = 0.0017361 k( 341) = ( 0.2500000 -0.1666667 0.1666667), wk = 0.0017361 k( 342) = ( 0.2500000 -0.1666667 0.2500000), wk = 0.0017361 k( 343) = ( 0.2500000 -0.1666667 0.3333333), wk = 0.0017361 k( 344) = ( 0.2500000 -0.1666667 0.4166667), wk = 0.0017361 k( 345) = ( 0.2500000 -0.1666667 -0.5000000), wk = 0.0017361 k( 346) = ( 0.2500000 -0.1666667 -0.4166667), wk = 0.0017361 k( 347) = ( 0.2500000 -0.1666667 -0.3333333), wk = 0.0017361 k( 348) = ( 0.2500000 -0.1666667 -0.2500000), wk = 0.0017361 k( 349) = ( 0.2500000 -0.1666667 -0.1666667), wk = 0.0017361 k( 350) = ( 0.2500000 -0.1666667 -0.0833333), wk = 0.0017361 k( 351) = ( 0.2500000 -0.0833333 0.0000000), wk = 0.0017361 k( 352) = ( 0.2500000 -0.0833333 0.0833333), wk = 0.0017361 k( 353) = ( 0.2500000 -0.0833333 0.1666667), wk = 0.0017361 k( 354) = ( 0.2500000 -0.0833333 0.2500000), wk = 0.0017361 k( 355) = ( 0.2500000 -0.0833333 0.3333333), wk = 0.0017361 k( 356) = ( 0.2500000 -0.0833333 0.4166667), wk = 0.0017361 k( 357) = ( 0.2500000 -0.0833333 -0.5000000), wk = 0.0017361 k( 358) = ( 0.2500000 -0.0833333 -0.4166667), wk = 0.0017361 k( 359) = ( 0.2500000 -0.0833333 -0.3333333), wk = 0.0017361 k( 360) = ( 0.2500000 -0.0833333 -0.2500000), wk = 0.0017361 k( 361) = ( 0.2500000 -0.0833333 -0.1666667), wk = 0.0017361 k( 362) = ( 0.2500000 -0.0833333 -0.0833333), wk = 0.0017361 k( 363) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0017361 k( 364) = ( 0.3750000 0.0000000 0.0833333), wk = 0.0017361 k( 365) = ( 0.3750000 0.0000000 0.1666667), wk = 0.0017361 k( 366) = ( 0.3750000 0.0000000 0.2500000), wk = 0.0017361 k( 367) = ( 0.3750000 0.0000000 0.3333333), wk = 0.0017361 k( 368) = ( 0.3750000 0.0000000 0.4166667), wk = 0.0017361 k( 369) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0017361 k( 370) = ( 0.3750000 0.0000000 -0.4166667), wk = 0.0017361 k( 371) = ( 0.3750000 0.0000000 -0.3333333), wk = 0.0017361 k( 372) = ( 0.3750000 0.0000000 -0.2500000), wk = 0.0017361 k( 373) = ( 0.3750000 0.0000000 -0.1666667), wk = 0.0017361 k( 374) = ( 0.3750000 0.0000000 -0.0833333), wk = 0.0017361 k( 375) = ( 0.3750000 0.0833333 -0.0000000), wk = 0.0017361 k( 376) = ( 0.3750000 0.0833333 0.0833333), wk = 0.0017361 k( 377) = ( 0.3750000 0.0833333 0.1666667), wk = 0.0017361 k( 378) = ( 0.3750000 0.0833333 0.2500000), wk = 0.0017361 k( 379) = ( 0.3750000 0.0833333 0.3333333), wk = 0.0017361 k( 380) = ( 0.3750000 0.0833333 0.4166667), wk = 0.0017361 k( 381) = ( 0.3750000 0.0833333 -0.5000000), wk = 0.0017361 k( 382) = ( 0.3750000 0.0833333 -0.4166667), wk = 0.0017361 k( 383) = ( 0.3750000 0.0833333 -0.3333333), wk = 0.0017361 k( 384) = ( 0.3750000 0.0833333 -0.2500000), wk = 0.0017361 k( 385) = ( 0.3750000 0.0833333 -0.1666667), wk = 0.0017361 k( 386) = ( 0.3750000 0.0833333 -0.0833333), wk = 0.0017361 k( 387) = ( 0.3750000 0.1666667 -0.0000000), wk = 0.0017361 k( 388) = ( 0.3750000 0.1666667 0.0833333), wk = 0.0017361 k( 389) = ( 0.3750000 0.1666667 0.1666667), wk = 0.0017361 k( 390) = ( 0.3750000 0.1666667 0.2500000), wk = 0.0017361 k( 391) = ( 0.3750000 0.1666667 0.3333333), wk = 0.0017361 k( 392) = ( 0.3750000 0.1666667 0.4166667), wk = 0.0017361 k( 393) = ( 0.3750000 0.1666667 -0.5000000), wk = 0.0017361 k( 394) = ( 0.3750000 0.1666667 -0.4166667), wk = 0.0017361 k( 395) = ( 0.3750000 0.1666667 -0.3333333), wk = 0.0017361 k( 396) = ( 0.3750000 0.1666667 -0.2500000), wk = 0.0017361 k( 397) = ( 0.3750000 0.1666667 -0.1666667), wk = 0.0017361 k( 398) = ( 0.3750000 0.1666667 -0.0833333), wk = 0.0017361 k( 399) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0017361 k( 400) = ( 0.3750000 0.2500000 0.0833333), wk = 0.0017361 k( 401) = ( 0.3750000 0.2500000 0.1666667), wk = 0.0017361 k( 402) = ( 0.3750000 0.2500000 0.2500000), wk = 0.0017361 k( 403) = ( 0.3750000 0.2500000 0.3333333), wk = 0.0017361 k( 404) = ( 0.3750000 0.2500000 0.4166667), wk = 0.0017361 k( 405) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0017361 k( 406) = ( 0.3750000 0.2500000 -0.4166667), wk = 0.0017361 k( 407) = ( 0.3750000 0.2500000 -0.3333333), wk = 0.0017361 k( 408) = ( 0.3750000 0.2500000 -0.2500000), wk = 0.0017361 k( 409) = ( 0.3750000 0.2500000 -0.1666667), wk = 0.0017361 k( 410) = ( 0.3750000 0.2500000 -0.0833333), wk = 0.0017361 k( 411) = ( 0.3750000 0.3333333 -0.0000000), wk = 0.0017361 k( 412) = ( 0.3750000 0.3333333 0.0833333), wk = 0.0017361 k( 413) = ( 0.3750000 0.3333333 0.1666667), wk = 0.0017361 k( 414) = ( 0.3750000 0.3333333 0.2500000), wk = 0.0017361 k( 415) = ( 0.3750000 0.3333333 0.3333333), wk = 0.0017361 k( 416) = ( 0.3750000 0.3333333 0.4166667), wk = 0.0017361 k( 417) = ( 0.3750000 0.3333333 -0.5000000), wk = 0.0017361 k( 418) = ( 0.3750000 0.3333333 -0.4166667), wk = 0.0017361 k( 419) = ( 0.3750000 0.3333333 -0.3333333), wk = 0.0017361 k( 420) = ( 0.3750000 0.3333333 -0.2500000), wk = 0.0017361 k( 421) = ( 0.3750000 0.3333333 -0.1666667), wk = 0.0017361 k( 422) = ( 0.3750000 0.3333333 -0.0833333), wk = 0.0017361 k( 423) = ( 0.3750000 0.4166667 0.0000000), wk = 0.0017361 k( 424) = ( 0.3750000 0.4166667 0.0833333), wk = 0.0017361 k( 425) = ( 0.3750000 0.4166667 0.1666667), wk = 0.0017361 k( 426) = ( 0.3750000 0.4166667 0.2500000), wk = 0.0017361 k( 427) = ( 0.3750000 0.4166667 0.3333333), wk = 0.0017361 k( 428) = ( 0.3750000 0.4166667 0.4166667), wk = 0.0017361 k( 429) = ( 0.3750000 0.4166667 -0.5000000), wk = 0.0017361 k( 430) = ( 0.3750000 0.4166667 -0.4166667), wk = 0.0017361 k( 431) = ( 0.3750000 0.4166667 -0.3333333), wk = 0.0017361 k( 432) = ( 0.3750000 0.4166667 -0.2500000), wk = 0.0017361 k( 433) = ( 0.3750000 0.4166667 -0.1666667), wk = 0.0017361 k( 434) = ( 0.3750000 0.4166667 -0.0833333), wk = 0.0017361 k( 435) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0017361 k( 436) = ( 0.3750000 -0.5000000 0.0833333), wk = 0.0017361 k( 437) = ( 0.3750000 -0.5000000 0.1666667), wk = 0.0017361 k( 438) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0017361 k( 439) = ( 0.3750000 -0.5000000 0.3333333), wk = 0.0017361 k( 440) = ( 0.3750000 -0.5000000 0.4166667), wk = 0.0017361 k( 441) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0017361 k( 442) = ( 0.3750000 -0.5000000 -0.4166667), wk = 0.0017361 k( 443) = ( 0.3750000 -0.5000000 -0.3333333), wk = 0.0017361 k( 444) = ( 0.3750000 -0.5000000 -0.2500000), wk = 0.0017361 k( 445) = ( 0.3750000 -0.5000000 -0.1666667), wk = 0.0017361 k( 446) = ( 0.3750000 -0.5000000 -0.0833333), wk = 0.0017361 k( 447) = ( 0.3750000 -0.4166667 -0.0000000), wk = 0.0017361 k( 448) = ( 0.3750000 -0.4166667 0.0833333), wk = 0.0017361 k( 449) = ( 0.3750000 -0.4166667 0.1666667), wk = 0.0017361 k( 450) = ( 0.3750000 -0.4166667 0.2500000), wk = 0.0017361 k( 451) = ( 0.3750000 -0.4166667 0.3333333), wk = 0.0017361 k( 452) = ( 0.3750000 -0.4166667 0.4166667), wk = 0.0017361 k( 453) = ( 0.3750000 -0.4166667 -0.5000000), wk = 0.0017361 k( 454) = ( 0.3750000 -0.4166667 -0.4166667), wk = 0.0017361 k( 455) = ( 0.3750000 -0.4166667 -0.3333333), wk = 0.0017361 k( 456) = ( 0.3750000 -0.4166667 -0.2500000), wk = 0.0017361 k( 457) = ( 0.3750000 -0.4166667 -0.1666667), wk = 0.0017361 k( 458) = ( 0.3750000 -0.4166667 -0.0833333), wk = 0.0017361 k( 459) = ( 0.3750000 -0.3333333 0.0000000), wk = 0.0017361 k( 460) = ( 0.3750000 -0.3333333 0.0833333), wk = 0.0017361 k( 461) = ( 0.3750000 -0.3333333 0.1666667), wk = 0.0017361 k( 462) = ( 0.3750000 -0.3333333 0.2500000), wk = 0.0017361 k( 463) = ( 0.3750000 -0.3333333 0.3333333), wk = 0.0017361 k( 464) = ( 0.3750000 -0.3333333 0.4166667), wk = 0.0017361 k( 465) = ( 0.3750000 -0.3333333 -0.5000000), wk = 0.0017361 k( 466) = ( 0.3750000 -0.3333333 -0.4166667), wk = 0.0017361 k( 467) = ( 0.3750000 -0.3333333 -0.3333333), wk = 0.0017361 k( 468) = ( 0.3750000 -0.3333333 -0.2500000), wk = 0.0017361 k( 469) = ( 0.3750000 -0.3333333 -0.1666667), wk = 0.0017361 k( 470) = ( 0.3750000 -0.3333333 -0.0833333), wk = 0.0017361 k( 471) = ( 0.3750000 -0.2500000 -0.0000000), wk = 0.0017361 k( 472) = ( 0.3750000 -0.2500000 0.0833333), wk = 0.0017361 k( 473) = ( 0.3750000 -0.2500000 0.1666667), wk = 0.0017361 k( 474) = ( 0.3750000 -0.2500000 0.2500000), wk = 0.0017361 k( 475) = ( 0.3750000 -0.2500000 0.3333333), wk = 0.0017361 k( 476) = ( 0.3750000 -0.2500000 0.4166667), wk = 0.0017361 k( 477) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0017361 k( 478) = ( 0.3750000 -0.2500000 -0.4166667), wk = 0.0017361 k( 479) = ( 0.3750000 -0.2500000 -0.3333333), wk = 0.0017361 k( 480) = ( 0.3750000 -0.2500000 -0.2500000), wk = 0.0017361 k( 481) = ( 0.3750000 -0.2500000 -0.1666667), wk = 0.0017361 k( 482) = ( 0.3750000 -0.2500000 -0.0833333), wk = 0.0017361 k( 483) = ( 0.3750000 -0.1666667 -0.0000000), wk = 0.0017361 k( 484) = ( 0.3750000 -0.1666667 0.0833333), wk = 0.0017361 k( 485) = ( 0.3750000 -0.1666667 0.1666667), wk = 0.0017361 k( 486) = ( 0.3750000 -0.1666667 0.2500000), wk = 0.0017361 k( 487) = ( 0.3750000 -0.1666667 0.3333333), wk = 0.0017361 k( 488) = ( 0.3750000 -0.1666667 0.4166667), wk = 0.0017361 k( 489) = ( 0.3750000 -0.1666667 -0.5000000), wk = 0.0017361 k( 490) = ( 0.3750000 -0.1666667 -0.4166667), wk = 0.0017361 k( 491) = ( 0.3750000 -0.1666667 -0.3333333), wk = 0.0017361 k( 492) = ( 0.3750000 -0.1666667 -0.2500000), wk = 0.0017361 k( 493) = ( 0.3750000 -0.1666667 -0.1666667), wk = 0.0017361 k( 494) = ( 0.3750000 -0.1666667 -0.0833333), wk = 0.0017361 k( 495) = ( 0.3750000 -0.0833333 -0.0000000), wk = 0.0017361 k( 496) = ( 0.3750000 -0.0833333 0.0833333), wk = 0.0017361 k( 497) = ( 0.3750000 -0.0833333 0.1666667), wk = 0.0017361 k( 498) = ( 0.3750000 -0.0833333 0.2500000), wk = 0.0017361 k( 499) = ( 0.3750000 -0.0833333 0.3333333), wk = 0.0017361 k( 500) = ( 0.3750000 -0.0833333 0.4166667), wk = 0.0017361 k( 501) = ( 0.3750000 -0.0833333 -0.5000000), wk = 0.0017361 k( 502) = ( 0.3750000 -0.0833333 -0.4166667), wk = 0.0017361 k( 503) = ( 0.3750000 -0.0833333 -0.3333333), wk = 0.0017361 k( 504) = ( 0.3750000 -0.0833333 -0.2500000), wk = 0.0017361 k( 505) = ( 0.3750000 -0.0833333 -0.1666667), wk = 0.0017361 k( 506) = ( 0.3750000 -0.0833333 -0.0833333), wk = 0.0017361 k( 507) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0008681 k( 508) = ( -0.5000000 0.0000000 0.0833333), wk = 0.0017361 k( 509) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0017361 k( 510) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0017361 k( 511) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0017361 k( 512) = ( -0.5000000 0.0000000 0.4166667), wk = 0.0017361 k( 513) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0008681 k( 514) = ( -0.5000000 0.0833333 -0.0000000), wk = 0.0017361 k( 515) = ( -0.5000000 0.0833333 0.0833333), wk = 0.0017361 k( 516) = ( -0.5000000 0.0833333 0.1666667), wk = 0.0017361 k( 517) = ( -0.5000000 0.0833333 0.2500000), wk = 0.0017361 k( 518) = ( -0.5000000 0.0833333 0.3333333), wk = 0.0017361 k( 519) = ( -0.5000000 0.0833333 0.4166667), wk = 0.0017361 k( 520) = ( -0.5000000 0.0833333 -0.5000000), wk = 0.0017361 k( 521) = ( -0.5000000 0.0833333 -0.4166667), wk = 0.0017361 k( 522) = ( -0.5000000 0.0833333 -0.3333333), wk = 0.0017361 k( 523) = ( -0.5000000 0.0833333 -0.2500000), wk = 0.0017361 k( 524) = ( -0.5000000 0.0833333 -0.1666667), wk = 0.0017361 k( 525) = ( -0.5000000 0.0833333 -0.0833333), wk = 0.0017361 k( 526) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0017361 k( 527) = ( -0.5000000 0.1666667 0.0833333), wk = 0.0017361 k( 528) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0017361 k( 529) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0017361 k( 530) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0017361 k( 531) = ( -0.5000000 0.1666667 0.4166667), wk = 0.0017361 k( 532) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0017361 k( 533) = ( -0.5000000 0.1666667 -0.4166667), wk = 0.0017361 k( 534) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0017361 k( 535) = ( -0.5000000 0.1666667 -0.2500000), wk = 0.0017361 k( 536) = ( -0.5000000 0.1666667 -0.1666667), wk = 0.0017361 k( 537) = ( -0.5000000 0.1666667 -0.0833333), wk = 0.0017361 k( 538) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0017361 k( 539) = ( -0.5000000 0.2500000 0.0833333), wk = 0.0017361 k( 540) = ( -0.5000000 0.2500000 0.1666667), wk = 0.0017361 k( 541) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0017361 k( 542) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0017361 k( 543) = ( -0.5000000 0.2500000 0.4166667), wk = 0.0017361 k( 544) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0017361 k( 545) = ( -0.5000000 0.2500000 -0.4166667), wk = 0.0017361 k( 546) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0017361 k( 547) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0017361 k( 548) = ( -0.5000000 0.2500000 -0.1666667), wk = 0.0017361 k( 549) = ( -0.5000000 0.2500000 -0.0833333), wk = 0.0017361 k( 550) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0017361 k( 551) = ( -0.5000000 0.3333333 0.0833333), wk = 0.0017361 k( 552) = ( -0.5000000 0.3333333 0.1666667), wk = 0.0017361 k( 553) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0017361 k( 554) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0017361 k( 555) = ( -0.5000000 0.3333333 0.4166667), wk = 0.0017361 k( 556) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0017361 k( 557) = ( -0.5000000 0.3333333 -0.4166667), wk = 0.0017361 k( 558) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0017361 k( 559) = ( -0.5000000 0.3333333 -0.2500000), wk = 0.0017361 k( 560) = ( -0.5000000 0.3333333 -0.1666667), wk = 0.0017361 k( 561) = ( -0.5000000 0.3333333 -0.0833333), wk = 0.0017361 k( 562) = ( -0.5000000 0.4166667 -0.0000000), wk = 0.0017361 k( 563) = ( -0.5000000 0.4166667 0.0833333), wk = 0.0017361 k( 564) = ( -0.5000000 0.4166667 0.1666667), wk = 0.0017361 k( 565) = ( -0.5000000 0.4166667 0.2500000), wk = 0.0017361 k( 566) = ( -0.5000000 0.4166667 0.3333333), wk = 0.0017361 k( 567) = ( -0.5000000 0.4166667 0.4166667), wk = 0.0017361 k( 568) = ( -0.5000000 0.4166667 -0.5000000), wk = 0.0017361 k( 569) = ( -0.5000000 0.4166667 -0.4166667), wk = 0.0017361 k( 570) = ( -0.5000000 0.4166667 -0.3333333), wk = 0.0017361 k( 571) = ( -0.5000000 0.4166667 -0.2500000), wk = 0.0017361 k( 572) = ( -0.5000000 0.4166667 -0.1666667), wk = 0.0017361 k( 573) = ( -0.5000000 0.4166667 -0.0833333), wk = 0.0017361 k( 574) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0008681 k( 575) = ( -0.5000000 -0.5000000 0.0833333), wk = 0.0017361 k( 576) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0017361 k( 577) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0017361 k( 578) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0017361 k( 579) = ( -0.5000000 -0.5000000 0.4166667), wk = 0.0017361 k( 580) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0008681 Dense grid: 7205 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 60, 16) NL pseudopotentials 0.03 Mb ( 30, 68) Each V/rho on FFT grid 0.01 Mb ( 729) Each G-vector array 0.00 Mb ( 201) G-vector shells 0.00 Mb ( 188) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.06 Mb ( 60, 64) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.03 Mb ( 68, 2, 16) Arrays for rho mixing 0.09 Mb ( 729, 8) Initial potential from superposition of free atoms starting charge 7.99890, renormalised to 8.00000 Starting wfc are 16 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 18.0 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 2.5 total cpu time spent up to now is 26.1 secs total energy = -22.78544742 Ry Harris-Foulkes estimate = -22.78556140 Ry estimated scf accuracy < 0.01042978 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 1.0 total cpu time spent up to now is 33.4 secs total energy = -22.78560309 Ry Harris-Foulkes estimate = -22.78557640 Ry estimated scf accuracy < 0.00087332 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-05, avg # of iterations = 1.8 total cpu time spent up to now is 41.6 secs total energy = -22.78561533 Ry Harris-Foulkes estimate = -22.78561609 Ry estimated scf accuracy < 0.00000337 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-08, avg # of iterations = 3.4 total cpu time spent up to now is 53.3 secs total energy = -22.78561793 Ry Harris-Foulkes estimate = -22.78561796 Ry estimated scf accuracy < 0.00000008 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.43E-10, avg # of iterations = 2.0 total cpu time spent up to now is 61.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 885 PWs) bands (ev): -3.5604 -3.5604 8.2788 8.2788 8.7652 8.7652 9.5986 9.5986 12.3449 12.3449 19.0302 19.0302 20.3998 20.3998 21.2824 21.2825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1317 ( 891 PWs) bands (ev): -3.3563 -3.3563 7.8282 7.8282 8.6055 8.6055 10.4004 10.4004 12.8672 12.8672 18.2309 18.2309 19.2409 19.2409 20.4307 20.4307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2635 ( 889 PWs) bands (ev): -2.7452 -2.7452 7.3555 7.3555 8.3604 8.3604 11.8660 11.8660 14.1524 14.1524 15.6170 15.6170 16.8437 16.8438 19.2674 19.2683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3952 ( 898 PWs) bands (ev): -1.7316 -1.7316 7.2045 7.2045 8.2893 8.2893 12.0493 12.0493 13.5123 13.5123 15.1907 15.1907 15.3476 15.3476 17.6674 17.6674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5269 ( 904 PWs) bands (ev): -0.3228 -0.3228 7.3964 7.3964 8.4663 8.4663 9.0723 9.0723 12.2078 12.2078 14.2762 14.2762 16.5795 16.5795 17.1724 17.1724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6587 ( 912 PWs) bands (ev): 1.4672 1.4672 6.1882 6.1882 7.9633 7.9633 8.8220 8.8220 10.6716 10.6716 12.9120 12.9120 16.6426 16.6426 17.6134 17.6134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7904 ( 910 PWs) bands (ev): 3.3745 3.3745 3.9359 3.9359 8.4282 8.4282 9.0476 9.0476 9.8447 9.8447 12.3300 12.3300 16.4683 16.4683 17.5058 17.5058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0837 0.0997 ( 884 PWs) bands (ev): -3.3614 -3.3614 8.2087 8.2087 8.2894 8.2894 10.3876 10.3876 12.7922 12.7922 17.8185 17.8185 19.0652 19.0652 20.5251 20.5253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0837 0.2315 ( 893 PWs) bands (ev): -2.8491 -2.8491 7.7642 7.7642 9.1379 9.1379 10.8850 10.8850 13.6121 13.6121 16.2428 16.2428 16.5480 16.5480 18.7469 18.7469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0837 0.3632 ( 898 PWs) bands (ev): -1.9330 -1.9330 7.5487 7.5487 9.3952 9.3952 11.9684 11.9684 13.2783 13.2783 14.1128 14.1128 15.4274 15.4274 17.2597 17.2598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0837 0.4949 ( 904 PWs) bands (ev): -0.6198 -0.6198 7.6617 7.6617 9.4201 9.4201 9.8703 9.8703 11.7302 11.7302 14.2312 14.2312 15.3687 15.3687 16.4325 16.4325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0837 0.6267 ( 913 PWs) bands (ev): 1.0788 1.0788 6.9179 6.9179 8.1274 8.1274 9.0140 9.0140 10.7658 10.7658 13.1107 13.1107 15.7398 15.7398 17.4689 17.4689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0837 0.7584 ( 905 PWs) bands (ev): 3.1084 3.1084 4.3789 4.3789 7.9044 7.9044 8.7329 8.7329 10.5370 10.5370 12.7805 12.7805 15.4370 15.4371 18.5898 18.5898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0837-0.6907 ( 908 PWs) bands (ev): 2.0349 2.0349 5.6225 5.6225 6.9381 6.9381 8.8039 8.8039 10.9758 10.9758 13.5891 13.5891 15.4857 15.4857 18.7038 18.7038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0837-0.5589 ( 909 PWs) bands (ev): 0.1579 0.1579 6.2316 6.2316 8.3223 8.3223 8.5175 8.5175 12.3248 12.3248 14.9398 14.9398 15.8740 15.8740 17.7559 17.7559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0837-0.4272 ( 901 PWs) bands (ev): -1.3445 -1.3445 5.9282 5.9282 8.1672 8.1672 11.4411 11.4411 13.9373 13.9373 15.2349 15.2349 16.3913 16.3913 17.1945 17.1945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0837-0.2955 ( 894 PWs) bands (ev): -2.4544 -2.4544 5.9930 5.9930 8.1956 8.1956 12.7833 12.7833 14.8550 14.8550 15.5144 15.5144 16.6783 16.6783 18.0490 18.0490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0837-0.1637 ( 889 PWs) bands (ev): -3.1634 -3.1634 6.4276 6.4276 8.4557 8.4557 11.3351 11.3351 14.1216 14.1216 17.2469 17.2469 18.8227 18.8227 19.9531 19.9531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4824 0.4824 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0837-0.0320 ( 880 PWs) bands (ev): -3.4664 -3.4664 7.2088 7.2088 8.6413 8.6413 10.4063 10.4063 13.0504 13.0504 17.9333 17.9333 20.5372 20.5372 21.3592 21.3594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1673 0.1995 ( 894 PWs) bands (ev): -2.7656 -2.7656 7.8687 7.8687 8.1389 8.1389 11.5869 11.5869 13.9923 13.9923 16.0038 16.0038 16.1012 16.1012 18.5687 18.5687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1673 0.3312 ( 895 PWs) bands (ev): -1.9481 -1.9481 7.7062 7.7062 9.5392 9.5392 11.4030 11.4030 13.8612 13.8612 14.0397 14.0397 15.4067 15.4067 16.4999 16.5001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0063 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1673 0.4629 ( 906 PWs) bands (ev): -0.7322 -0.7322 7.7459 7.7459 9.7746 9.7746 10.6306 10.6306 11.5405 11.5405 13.8782 13.8782 15.3069 15.3069 15.4868 15.4868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1673 0.5947 ( 906 PWs) bands (ev): 0.8721 0.8721 7.7774 7.7774 8.1431 8.1431 8.2913 8.2913 11.7147 11.7147 13.9664 13.9664 14.5891 14.5891 15.8347 15.8347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1673 0.7264 ( 909 PWs) bands (ev): 2.8371 2.8371 5.1790 5.1790 6.8061 6.8061 8.7197 8.7197 11.3250 11.3250 13.7858 13.7858 14.3625 14.3625 18.2593 18.2593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6620 0.6620 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1673 0.8581 ( 906 PWs) bands (ev): 2.7774 2.7774 5.2063 5.2063 5.7056 5.7056 9.0771 9.0771 11.1848 11.1848 13.9792 13.9792 15.0711 15.0711 19.7224 19.7224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1673-0.5909 ( 907 PWs) bands (ev): 0.8205 0.8205 4.8535 4.8535 7.9275 7.9275 8.8154 8.8154 12.2054 12.2054 14.3693 14.3693 16.2728 16.2728 18.6465 18.6465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1673-0.4592 ( 908 PWs) bands (ev): -0.7730 -0.7730 4.4441 4.4441 8.5052 8.5052 10.9070 10.9070 13.7800 13.7800 15.1077 15.1078 15.8291 15.8291 18.5339 18.5339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1673-0.3275 ( 900 PWs) bands (ev): -1.9775 -1.9775 4.4163 4.4163 8.4693 8.4693 13.3413 13.3413 14.3482 14.3482 15.5371 15.5371 16.4902 16.4902 18.5122 18.5122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1673-0.1957 ( 889 PWs) bands (ev): -2.7834 -2.7834 4.7724 4.7724 8.6734 8.6734 12.0146 12.0146 15.8148 15.8148 16.1802 16.1802 17.9406 17.9406 19.0567 19.0568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1673-0.0640 ( 890 PWs) bands (ev): -3.1847 -3.1847 5.5052 5.5052 8.8622 8.8622 11.0490 11.0490 14.8372 14.8372 16.4013 16.4013 19.4073 19.4073 20.9484 20.9484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1673 0.0677 ( 888 PWs) bands (ev): -3.1788 -3.1788 6.5938 6.5938 8.5271 8.5271 11.1621 11.1621 13.9835 13.9835 16.4597 16.4597 18.6009 18.6009 20.1199 20.1199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2510 0.2992 ( 900 PWs) bands (ev): -1.7771 -1.7771 7.7792 7.7792 8.2512 8.2512 11.2970 11.2970 14.1986 14.1986 14.8885 14.8885 15.5263 15.5263 16.4266 16.4266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9388 0.9388 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2510 0.4309 ( 906 PWs) bands (ev): -0.6597 -0.6597 7.9241 7.9241 9.2436 9.2436 10.0453 10.0453 11.9548 11.9548 14.2542 14.2542 14.9716 14.9716 16.4600 16.4600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2510 0.5627 ( 911 PWs) bands (ev): 0.8478 0.8478 7.3430 7.3430 8.2562 8.2562 8.8859 8.8859 11.8844 11.8844 13.5093 13.5093 14.8247 14.8247 15.6533 15.6533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2510 0.6944 ( 904 PWs) bands (ev): 2.7254 2.7254 5.7498 5.7498 6.1668 6.1668 8.8284 8.8284 11.9680 11.9680 13.0070 13.0070 15.3717 15.3717 16.9207 16.9207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2510 0.8261 ( 908 PWs) bands (ev): 3.6801 3.6801 4.4388 4.4388 5.1035 5.1035 9.3890 9.3890 11.5168 11.5168 12.8502 12.8502 16.5915 16.5915 19.0244 19.0244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2510 0.9579 ( 907 PWs) bands (ev): 1.6623 1.6623 3.5695 3.5695 7.6271 7.6271 9.3533 9.3533 12.0445 12.0445 13.2081 13.2081 17.7140 17.7140 19.3652 19.3652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2510-0.4912 ( 906 PWs) bands (ev): -0.0190 -0.0190 3.0573 3.0573 9.0417 9.0417 10.5148 10.5148 13.1059 13.1059 14.2919 14.2919 16.6124 16.6124 18.6432 18.6433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2510-0.3595 ( 897 PWs) bands (ev): -1.3161 -1.3161 2.9339 2.9339 8.9484 8.9484 13.1848 13.1848 14.2932 14.2932 14.7660 14.7660 16.2002 16.2002 17.8280 17.8280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2510-0.2277 ( 892 PWs) bands (ev): -2.2174 -2.2174 3.2015 3.2015 9.0869 9.0869 12.7135 12.7135 14.5566 14.5566 16.8305 16.8305 17.8050 17.8050 18.3363 18.3363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2510-0.0960 ( 891 PWs) bands (ev): -2.7162 -2.7162 3.8569 3.8569 9.2544 9.2544 11.6343 11.6343 14.9422 14.9422 17.0370 17.0370 18.0240 18.0240 20.5150 20.5150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2510 0.0357 ( 891 PWs) bands (ev): -2.8091 -2.8091 4.8901 4.8901 8.9450 8.9450 11.6470 11.6470 15.0059 15.0059 15.9058 15.9058 18.1874 18.1874 19.5019 19.5019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2510 0.1675 ( 900 PWs) bands (ev): -2.4953 -2.4953 6.2766 6.2766 8.3985 8.3985 12.1807 12.1807 14.8515 14.8515 15.1398 15.1398 16.0769 16.0769 18.0237 18.0237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3346 0.3989 ( 903 PWs) bands (ev): -0.4027 -0.4027 7.9478 7.9478 8.6399 8.6399 8.7833 8.7833 12.5099 12.5099 13.9634 13.9634 16.2672 16.2672 16.7717 16.7717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3346 0.5307 ( 906 PWs) bands (ev): 1.0060 1.0060 6.5514 6.5514 8.5368 8.5368 9.8736 9.8736 10.8754 10.8754 12.5919 12.5919 15.4369 15.4369 17.3519 17.3519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3346 0.6624 ( 906 PWs) bands (ev): 2.7869 2.7869 4.8317 4.8317 7.3109 7.3109 9.0500 9.0500 11.6723 11.6723 12.7516 12.7516 14.8524 14.8524 18.0403 18.0403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3346 0.7941 ( 907 PWs) bands (ev): 3.4250 3.4250 4.6406 4.6406 5.1810 5.1810 9.6979 9.6979 11.4432 11.4432 12.4944 12.4944 16.9514 16.9514 18.8525 18.8525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3346 0.9259 ( 905 PWs) bands (ev): 2.4319 2.4319 2.6793 2.6793 7.4951 7.4951 9.9781 9.9781 11.4730 11.4730 12.8170 12.8170 18.7352 18.7352 19.4899 19.4899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3346 1.0576 ( 904 PWs) bands (ev): 0.9144 0.9144 1.8181 1.8181 9.7227 9.7227 10.2802 10.2802 12.0417 12.0417 14.1146 14.1146 17.3809 17.3809 17.9607 17.9607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3346-0.3915 ( 901 PWs) bands (ev): -0.4725 -0.4725 1.5973 1.5973 9.6023 9.6023 12.3925 12.3925 13.6276 13.6276 15.4038 15.4038 16.0842 16.0842 16.8748 16.8748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3346-0.2597 ( 892 PWs) bands (ev): -1.4674 -1.4674 1.7721 1.7721 9.6753 9.6753 13.2643 13.2643 13.5569 13.5569 15.6802 15.6802 17.7872 17.7872 18.1968 18.1968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3346-0.1280 ( 888 PWs) bands (ev): -2.0625 -2.0625 2.3408 2.3408 9.8079 9.8079 12.3358 12.3358 13.6114 13.6114 16.6471 16.6471 19.2446 19.2446 20.1941 20.1941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3346 0.0037 ( 889 PWs) bands (ev): -2.2535 -2.2535 3.2976 3.2976 9.5148 9.5148 12.1688 12.1688 13.6594 13.6594 17.1085 17.1085 18.2558 18.2559 18.7570 18.7570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3346 0.1355 ( 897 PWs) bands (ev): -2.0390 -2.0390 4.6295 4.6295 8.9199 8.9199 12.4803 12.4803 13.7294 13.7294 15.0184 15.0184 17.0340 17.0340 18.2275 18.2275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3346 0.2672 ( 903 PWs) bands (ev): -1.4205 -1.4205 6.3048 6.3048 8.4988 8.4988 10.9497 10.9497 13.5412 13.5412 15.2441 15.2441 15.9361 15.9361 17.5233 17.5233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4183 0.4987 ( 897 PWs) bands (ev): 1.3458 1.3458 5.9008 5.9008 8.7278 8.7278 9.3109 9.3109 10.9950 10.9950 12.2453 12.2453 16.2734 16.2734 16.6356 16.6356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4183 0.6304 ( 899 PWs) bands (ev): 3.0187 3.0187 4.0792 4.0792 8.5701 8.5701 9.3658 9.3658 10.8529 10.8529 11.9854 11.9854 15.1523 15.1523 17.6914 17.6914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4183 0.7621 ( 908 PWs) bands (ev): 2.5608 2.5608 5.0634 5.0634 6.1447 6.1447 9.9264 9.9264 10.7776 10.7776 13.1093 13.1093 15.6295 15.6295 19.1274 19.1274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4183 0.8939 ( 905 PWs) bands (ev): 1.4590 1.4590 3.8647 3.8647 7.5338 7.5338 10.3326 10.3326 10.8935 10.8935 13.1700 13.1700 18.0522 18.0522 18.7224 18.7224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4183 1.0256 ( 903 PWs) bands (ev): 0.7437 0.7437 2.0231 2.0231 10.0789 10.0789 10.5592 10.5592 11.1072 11.1072 14.2460 14.2460 16.8538 16.8538 18.6775 18.6775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4183 1.1573 ( 902 PWs) bands (ev): 0.4243 0.4243 0.5499 0.5499 10.4182 10.4182 11.3912 11.3912 13.2283 13.2283 15.7775 15.7775 16.0749 16.0749 16.7028 16.7028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0149 0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4183-0.2917 ( 896 PWs) bands (ev): -0.5362 -0.5362 0.5037 0.5037 10.4323 10.4323 12.1293 12.1293 14.4573 14.4573 14.6359 14.6359 17.5154 17.5154 18.1958 18.1958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4183-0.1600 ( 897 PWs) bands (ev): -1.2260 -1.2260 0.9814 0.9814 10.5218 10.5218 12.4264 12.4264 13.1905 13.1905 15.3605 15.3605 20.0103 20.0103 20.0674 20.0674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4183-0.0283 ( 894 PWs) bands (ev): -1.5141 -1.5141 1.8532 1.8532 10.2378 10.2378 12.4267 12.4267 12.8339 12.8339 16.6209 16.6209 17.6359 17.6359 18.5104 18.5104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4183 0.1035 ( 896 PWs) bands (ev): -1.3984 -1.3984 3.1105 3.1105 9.6012 9.6012 12.4281 12.4281 12.8208 12.8208 15.0226 15.0226 16.5906 16.5906 18.8943 18.8943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4183 0.2352 ( 903 PWs) bands (ev): -0.8798 -0.8798 4.7365 4.7365 9.0776 9.0776 10.6342 10.6342 12.5774 12.5774 15.2084 15.2085 15.6475 15.6475 18.6560 18.6560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4183 0.3669 ( 904 PWs) bands (ev): 0.0376 0.0376 6.6695 6.6695 8.1115 8.1115 8.9932 8.9932 12.0920 12.0920 14.4060 14.4060 15.9925 15.9925 17.2350 17.2351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5019-0.5984 ( 894 PWs) bands (ev): 3.3076 3.3076 3.6158 3.6158 9.4567 9.4567 9.8948 9.8948 9.9466 9.9466 11.3056 11.3056 16.1298 16.1298 16.4712 16.4712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8914 0.8914 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5019-0.4667 ( 901 PWs) bands (ev): 1.8653 1.8653 5.4076 5.4076 7.4951 7.4951 9.6129 9.6129 10.7986 10.7986 13.0326 13.0326 15.2944 15.2944 17.8872 17.8872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5019-0.3349 ( 905 PWs) bands (ev): 0.6592 0.6592 5.2063 5.2063 7.7410 7.7410 9.6386 9.6386 11.4430 11.4430 13.8606 13.8606 16.8536 16.8536 17.9018 17.9018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5019-0.2032 ( 901 PWs) bands (ev): -0.1573 -0.1573 3.3009 3.3009 9.7396 9.7396 10.5055 10.5055 11.5947 11.5947 14.6128 14.6128 16.1809 16.1809 19.3203 19.3203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5019-0.0715 ( 900 PWs) bands (ev): -0.5761 -0.5761 1.7466 1.7466 10.4323 10.4323 11.3838 11.3838 12.9813 12.9813 15.3157 15.3157 16.2279 16.2279 17.7380 17.7381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0254 0.0254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5019 0.0603 ( 894 PWs) bands (ev): -0.5937 -0.5937 0.5725 0.5725 11.1110 11.1110 11.3534 11.3534 13.6385 13.6385 15.5648 15.5648 17.4409 17.4409 18.2902 18.2902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1965 0.1965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5019-1.3888 ( 900 PWs) bands (ev): -0.2099 -0.2099 -0.2097 -0.2097 11.3952 11.3952 11.3952 11.3952 14.2018 14.2018 14.2019 14.2019 19.9716 19.9716 19.9724 19.9724 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0112 0.0112 0.0111 0.0111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0110 0.0480 ( 881 PWs) bands (ev): -3.3490 -3.3490 6.3606 6.3606 8.7283 8.7283 10.7574 10.7574 13.8571 13.8571 17.1658 17.1658 20.0385 20.0385 21.1838 21.1838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0110 0.1797 ( 887 PWs) bands (ev): -2.9967 -2.9967 5.5968 5.5968 8.5371 8.5371 11.6857 11.6857 15.0509 15.0509 16.6038 16.6038 18.4237 18.4237 19.5075 19.5077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0110 0.3115 ( 900 PWs) bands (ev): -2.2391 -2.2391 5.1995 5.1995 8.3026 8.3026 13.1061 13.1061 14.5656 14.5656 15.8404 15.8404 16.6042 16.6042 17.8755 17.8755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0110 0.4432 ( 905 PWs) bands (ev): -1.0817 -1.0817 5.1805 5.1805 8.3063 8.3063 11.1579 11.1579 13.9186 13.9186 15.3986 15.3986 15.8610 15.8610 17.8243 17.8243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0110 0.5749 ( 911 PWs) bands (ev): 0.4666 0.4666 5.5376 5.5376 8.1344 8.1344 8.6089 8.6089 12.2720 12.2720 15.0065 15.0065 15.6647 15.6648 18.2156 18.2156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0110 0.7067 ( 904 PWs) bands (ev): 2.3848 2.3848 5.4003 5.4003 6.3095 6.3095 8.9292 8.9292 11.0730 11.0730 14.1224 14.1224 14.8744 14.8744 19.3341 19.3341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0110-0.7424 ( 906 PWs) bands (ev): 2.9551 2.9551 4.7528 4.7528 7.3639 7.3639 8.7067 8.7067 10.9463 10.9463 13.2969 13.2969 14.8018 14.8018 18.9457 18.9459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0110-0.6107 ( 908 PWs) bands (ev): 0.9527 0.9527 7.3387 7.3387 8.1325 8.1325 8.6873 8.6873 11.2424 11.2424 13.4718 13.4718 15.1361 15.1361 16.6375 16.6375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0110-0.4789 ( 905 PWs) bands (ev): -0.6991 -0.6991 7.6955 7.6955 9.7645 9.7645 10.2817 10.2817 11.5933 11.5933 14.0324 14.0324 15.2192 15.2192 15.8564 15.8564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0110-0.3472 ( 898 PWs) bands (ev): -1.9639 -1.9639 7.6195 7.6195 9.7724 9.7724 11.5345 11.5345 13.5870 13.5870 13.8851 13.8851 15.4309 15.4309 16.8994 16.8995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0110-0.2155 ( 889 PWs) bands (ev): -2.8308 -2.8308 7.8663 7.8663 8.7688 8.7688 11.1210 11.1210 13.6754 13.6754 16.2784 16.2784 16.3225 16.3225 18.5268 18.5268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0110-0.0837 ( 886 PWs) bands (ev): -3.2935 -3.2935 7.4542 7.4542 8.3715 8.3715 10.8325 10.8325 13.2399 13.2399 17.1726 17.1726 18.8448 18.8448 20.4016 20.4016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0947 0.1477 ( 890 PWs) bands (ev): -3.0172 -3.0172 5.7322 5.7322 8.7174 8.7174 11.4137 11.4137 14.9010 14.9010 15.7414 15.7414 18.3690 18.3690 19.8116 19.8116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0947 0.2795 ( 900 PWs) bands (ev): -2.3580 -2.3580 5.2489 5.2489 9.5224 9.5224 11.7931 11.7931 14.8413 14.8413 15.3640 15.3640 16.8669 16.8669 17.7672 17.7672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0947 0.4112 ( 905 PWs) bands (ev): -1.2974 -1.2974 5.1395 5.1395 9.7312 9.7312 11.8695 11.8695 12.9849 12.9849 13.9566 13.9566 17.0521 17.0521 17.9952 17.9952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0947 0.5429 ( 911 PWs) bands (ev): 0.1564 0.1564 5.4070 5.4070 8.9248 8.9248 9.6108 9.6108 11.7547 11.7547 15.3745 15.3745 16.4669 16.4670 17.2402 17.2402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0947 0.6747 ( 908 PWs) bands (ev): 1.9877 1.9877 5.9470 5.9470 6.2573 6.2573 8.6988 8.6988 11.5999 11.5999 14.6963 14.6963 16.3379 16.3379 17.8931 17.8931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0947 0.8064 ( 911 PWs) bands (ev): 3.5360 3.5360 4.3234 4.3234 7.0490 7.0490 7.5949 7.5949 12.0113 12.0113 13.9253 13.9253 16.2713 16.2713 17.8419 17.8419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0947-0.6427 ( 911 PWs) bands (ev): 1.5100 1.5100 6.5855 6.5855 6.8937 6.8937 8.3587 8.3587 11.9019 11.9019 14.4228 14.4228 16.5114 16.5114 17.2471 17.2471 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 = 0.1250 0.0947-0.5109 ( 905 PWs) bands (ev): -0.2321 -0.2321 6.1408 6.1408 9.5706 9.5706 9.7305 9.7305 11.7786 11.7786 14.5233 14.5233 16.4071 16.4071 17.0493 17.0493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0947-0.3792 ( 905 PWs) bands (ev): -1.5914 -1.5914 5.9679 5.9679 10.0064 10.0064 11.8386 11.8386 12.9516 12.9516 13.6848 13.6848 17.1681 17.1681 17.4614 17.4615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0947-0.2475 ( 897 PWs) bands (ev): -2.5551 -2.5551 6.1622 6.1622 9.1074 9.1074 11.6653 11.6653 14.8342 14.8342 15.4397 15.4397 16.2317 16.2317 17.9283 17.9283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0947-0.1157 ( 887 PWs) bands (ev): -3.1162 -3.1162 6.7035 6.7035 7.7890 7.7890 11.8143 11.8143 14.1523 14.1523 15.7498 15.7498 18.3156 18.3156 20.4817 20.4818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0947 0.0160 ( 889 PWs) bands (ev): -3.2706 -3.2706 6.5621 6.5621 7.6499 7.6499 11.7312 11.7312 14.0118 14.0118 15.7224 15.7224 20.1851 20.1851 21.8053 21.8060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1784 0.2475 ( 897 PWs) bands (ev): -2.2903 -2.2903 5.4400 5.4400 8.6387 8.6387 12.3469 12.3469 14.3379 14.3379 15.0862 15.0862 16.7688 16.7688 17.7648 17.7648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1784 0.3792 ( 902 PWs) bands (ev): -1.3278 -1.3278 5.2435 5.2435 10.0943 10.0943 11.4587 11.4587 12.9507 12.9507 13.9339 13.9339 16.2004 16.2004 18.4454 18.4454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1784 0.5109 ( 909 PWs) bands (ev): 0.0295 0.0295 5.4204 5.4204 9.3342 9.3342 9.8390 9.8390 12.1200 12.1200 14.5129 14.5129 16.6044 16.6044 17.3638 17.3638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1784 0.6427 ( 910 PWs) bands (ev): 1.7687 1.7687 5.9546 5.9546 7.0522 7.0522 7.7471 7.7471 12.8305 12.8305 15.4547 15.4547 16.5854 16.5854 16.9085 16.9085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1784 0.7744 ( 911 PWs) bands (ev): 3.7933 3.7933 4.5673 4.5673 6.3353 6.3353 6.9533 6.9533 13.0777 13.0777 15.0420 15.0420 16.4219 16.4219 17.6947 17.6948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1784 0.9061 ( 909 PWs) bands (ev): 2.2458 2.2458 5.3151 5.3151 6.4114 6.4114 8.1548 8.1548 12.5707 12.5707 15.7222 15.7222 16.4197 16.4197 17.7176 17.7177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1784-0.5429 ( 909 PWs) bands (ev): 0.4174 0.4174 4.6782 4.6782 9.1486 9.1486 9.5600 9.5600 12.1561 12.1561 15.2099 15.2099 16.4671 16.4671 17.5076 17.5077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1784-0.4112 ( 903 PWs) bands (ev): -1.0342 -1.0342 4.4065 4.4065 10.3188 10.3188 11.8450 11.8450 12.6029 12.6029 13.8131 13.8131 16.2190 16.2190 18.0500 18.0500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1784-0.2795 ( 900 PWs) bands (ev): -2.0934 -2.0934 4.5166 4.5166 9.5879 9.5879 12.0878 12.0878 14.2234 14.2234 15.0592 15.0592 16.8052 16.8052 18.1965 18.1965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1784-0.1477 ( 892 PWs) bands (ev): -2.7518 -2.7518 5.0050 5.0050 8.2313 8.2313 12.3486 12.3486 14.2741 14.2741 15.9308 15.9308 17.9440 17.9440 19.9524 19.9524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1784-0.0160 ( 888 PWs) bands (ev): -3.0048 -3.0048 5.8397 5.8397 7.0236 7.0236 12.8291 12.8291 14.1587 14.1587 15.1343 15.1343 19.6222 19.6222 21.7918 21.7923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1784 0.1157 ( 885 PWs) bands (ev): -2.8506 -2.8506 5.9833 5.9833 7.1654 7.1654 12.8518 12.8518 14.2409 14.2409 15.2613 15.2613 17.8123 17.8123 20.6607 20.6609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2620 0.3472 ( 904 PWs) bands (ev): -1.1731 -1.1731 5.5070 5.5070 8.7693 8.7693 10.7783 10.7783 13.0707 13.0707 15.4123 15.4123 15.6004 15.6004 18.0759 18.0759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2620 0.4789 ( 907 PWs) bands (ev): 0.0862 0.0862 5.5952 5.5952 8.5991 8.5991 10.5229 10.5229 11.4119 11.4119 15.1871 15.1871 15.5095 15.5095 17.3060 17.3060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2620 0.6107 ( 911 PWs) bands (ev): 1.7298 1.7298 6.0186 6.0186 6.8234 6.8234 8.0777 8.0777 13.0509 13.0509 15.3938 15.3938 16.1749 16.1749 16.8111 16.8112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2620 0.7424 ( 911 PWs) bands (ev): 3.7175 3.7175 5.2516 5.2516 5.4931 5.4931 6.9460 6.9460 13.8526 13.8526 15.2245 15.2245 16.5460 16.5460 17.5088 17.5088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2620 0.8741 ( 912 PWs) bands (ev): 3.1555 3.1555 4.1063 4.1063 6.1768 6.1768 8.0950 8.0950 13.3168 13.3168 15.1079 15.1079 17.2384 17.2384 18.2562 18.2562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2620 1.0059 ( 906 PWs) bands (ev): 1.2468 1.2468 3.3549 3.3549 8.8329 8.8329 9.5076 9.5076 12.7430 12.7430 15.1138 15.1138 16.1110 16.1110 17.3060 17.3060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2620-0.4432 ( 901 PWs) bands (ev): -0.2944 -0.2944 2.9838 2.9838 10.6493 10.6493 11.5572 11.5572 12.7075 12.7075 14.2415 14.2415 15.1190 15.1190 17.1907 17.1907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2620-0.3115 ( 896 PWs) bands (ev): -1.4471 -1.4471 3.0019 3.0019 10.2110 10.2110 12.5320 12.5320 13.1772 13.1772 14.8991 14.8991 16.2207 16.2207 18.0146 18.0146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2620-0.1797 ( 894 PWs) bands (ev): -2.2018 -2.2018 3.4088 3.4088 8.8425 8.8425 12.8032 12.8032 12.9222 12.9222 16.9258 16.9258 18.6769 18.6769 19.3111 19.3111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2620-0.0480 ( 898 PWs) bands (ev): -2.5528 -2.5528 4.1964 4.1964 7.5401 7.5401 12.6825 12.6825 13.4067 13.4067 17.1141 17.1141 19.0866 19.0866 20.9977 20.9977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2620 0.0837 ( 902 PWs) bands (ev): -2.4976 -2.4976 5.3245 5.3245 6.5669 6.5669 12.7192 12.7192 13.8511 13.8511 16.4623 16.4623 17.5006 17.5006 20.9172 20.9173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2620 0.2155 ( 901 PWs) bands (ev): -2.0365 -2.0365 5.7579 5.7579 6.9954 6.9954 12.7364 12.7364 13.1128 13.1128 15.9540 15.9540 17.0247 17.0247 18.5687 18.5687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3457 0.4469 ( 904 PWs) bands (ev): 0.3259 0.3259 5.9273 5.9273 7.9061 7.9061 9.2930 9.2930 11.7707 11.7707 14.2272 14.2272 16.2849 16.2849 17.5667 17.5667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3457 0.5787 ( 907 PWs) bands (ev): 1.8711 1.8711 5.8357 5.8357 6.4354 6.4354 9.2015 9.2015 11.7951 11.7951 14.2101 14.2101 16.2797 16.2797 17.2851 17.2851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3457 0.7104 ( 910 PWs) bands (ev): 3.7498 3.7498 4.3366 4.3366 6.5968 6.5968 7.1341 7.1341 13.6411 13.6411 14.4804 14.4804 16.5081 16.5081 17.3462 17.3462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3457 0.8421 ( 911 PWs) bands (ev): 3.0488 3.0488 4.2305 4.2305 6.1272 6.1272 8.1911 8.1911 13.7760 13.7760 14.3816 14.3816 17.4908 17.4908 18.1256 18.1256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3457 0.9739 ( 909 PWs) bands (ev): 2.1908 2.1908 2.2522 2.2522 8.6766 8.6766 9.5680 9.5680 13.4724 13.4724 14.0429 14.0429 16.4519 16.4519 17.1302 17.1302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3457 1.1056 ( 900 PWs) bands (ev): 0.6250 0.6250 1.7199 1.7199 10.9490 10.9490 11.2379 11.2379 13.1641 13.1641 13.8915 13.8915 15.2409 15.2409 16.1597 16.1597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3457-0.3435 ( 898 PWs) bands (ev): -0.6189 -0.6189 1.6426 1.6426 10.9632 10.9632 12.0638 12.0638 13.1423 13.1423 14.9384 14.9384 15.7960 15.7960 16.8448 16.8448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3457-0.2117 ( 894 PWs) bands (ev): -1.4682 -1.4682 1.9599 1.9599 9.6172 9.6172 11.6552 11.6552 13.4054 13.4054 16.7861 16.7861 18.1377 18.1377 19.0027 19.0027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3457-0.0800 ( 899 PWs) bands (ev): -1.9161 -1.9161 2.6679 2.6679 8.2454 8.2454 11.3412 11.3412 13.9495 13.9495 18.5627 18.5627 19.1436 19.1436 19.8872 19.8872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3745 0.3745 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3457 0.0517 ( 902 PWs) bands (ev): -1.9595 -1.9595 3.7559 3.7559 7.1561 7.1561 11.3116 11.3116 14.3208 14.3208 16.8908 16.8908 18.8899 18.8899 20.5526 20.5526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8402 0.8402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3457 0.1835 ( 901 PWs) bands (ev): -1.5979 -1.5979 5.1759 5.1759 6.4542 6.4542 11.5662 11.5662 12.6970 12.6970 16.8965 16.8965 18.2137 18.2137 18.9869 18.9870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3457 0.3152 ( 903 PWs) bands (ev): -0.8341 -0.8341 5.8957 5.8957 7.1670 7.1670 10.2218 10.2218 12.0654 12.0654 16.3590 16.3590 17.0503 17.0503 17.7011 17.7012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4293 0.5467 ( 904 PWs) bands (ev): 2.1914 2.1914 5.2193 5.2193 6.8014 6.8014 9.8461 9.8461 10.6862 10.6862 13.2607 13.2607 15.2234 15.2234 18.5437 18.5437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4293 0.6784 ( 909 PWs) bands (ev): 3.4693 3.4693 4.0598 4.0598 7.4110 7.4110 7.9237 7.9237 12.5820 12.5820 13.4047 13.4047 16.0640 16.0640 17.2002 17.2003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4293 0.8101 ( 912 PWs) bands (ev): 2.1583 2.1583 5.4413 5.4413 6.2769 6.2769 8.4473 8.4473 12.9304 12.9304 14.9189 14.9189 16.7328 16.7328 17.3005 17.3005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4293 0.9419 ( 903 PWs) bands (ev): 1.1962 1.1962 3.4277 3.4277 8.6813 8.6813 9.7605 9.7605 12.9617 12.9617 14.5118 14.5118 15.7402 15.7402 17.8926 17.8926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4293 1.0736 ( 900 PWs) bands (ev): 0.6250 0.6250 1.7199 1.7199 10.9495 10.9495 11.2374 11.2374 13.1640 13.1640 13.8918 13.8918 15.2409 15.2409 16.1596 16.1596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4293 1.2053 ( 897 PWs) bands (ev): 0.3879 0.3879 0.4506 0.4506 11.1478 11.1478 11.8124 11.8124 13.6634 13.6634 15.0249 15.0249 15.6849 15.6849 15.9445 15.9445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4293-0.2437 ( 897 PWs) bands (ev): -0.5539 -0.5539 0.6745 0.6745 10.5468 10.5468 10.5728 10.5728 14.0975 14.0975 16.3183 16.3183 17.3891 17.3891 18.7930 18.7930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4293-0.1120 ( 902 PWs) bands (ev): -1.0976 -1.0976 1.2946 1.2946 9.1214 9.1214 10.1533 10.1533 14.5997 14.5997 17.8230 17.8230 19.1569 19.1569 20.2999 20.2999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4293 0.0197 ( 899 PWs) bands (ev): -1.2387 -1.2387 2.3050 2.3050 7.9468 7.9468 10.0430 10.0430 14.6615 14.6615 16.9284 16.9284 20.0361 20.0361 20.1613 20.1613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4293 0.1515 ( 901 PWs) bands (ev): -0.9763 -0.9763 3.6917 3.6917 7.1166 7.1166 10.2537 10.2537 12.4515 12.4515 17.3992 17.3992 18.2794 18.2794 20.6870 20.6870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4293 0.2832 ( 900 PWs) bands (ev): -0.3126 -0.3126 5.3967 5.3967 6.6968 6.6968 9.7794 9.7794 10.7938 10.7938 16.7299 16.7299 17.6556 17.6556 18.7902 18.7902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4293 0.4149 ( 902 PWs) bands (ev): 0.7471 0.7471 6.3468 6.3468 7.3577 7.3577 7.7868 7.7868 11.3446 11.3446 14.6480 14.6480 15.6111 15.6111 19.3225 19.3225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3169 0.3169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4909-0.5504 ( 906 PWs) bands (ev): 2.8824 2.8824 4.4330 4.4330 7.9314 7.9314 9.2001 9.2001 11.2636 11.2636 12.4877 12.4877 14.8217 14.8217 18.3500 18.3500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9944 0.9944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4909-0.4187 ( 908 PWs) bands (ev): 1.4419 1.4419 6.4148 6.4148 6.9752 6.9752 8.8610 8.8610 12.1168 12.1168 14.2846 14.2846 16.2063 16.2063 16.8664 16.8665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4909-0.2870 ( 910 PWs) bands (ev): 0.3772 0.3772 4.7640 4.7640 8.8411 8.8411 10.0844 10.0844 12.1655 12.1655 15.0437 15.0437 15.5512 15.5512 17.8689 17.8689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4909-0.1552 ( 901 PWs) bands (ev): -0.2944 -0.2944 2.9838 2.9838 10.6497 10.6497 11.5565 11.5565 12.7076 12.7076 14.2417 14.2417 15.1190 15.1190 17.1906 17.1907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4909-0.0235 ( 905 PWs) bands (ev): -0.5672 -0.5672 1.5682 1.5682 10.3548 10.3548 12.6694 12.6694 14.1063 14.1063 14.5819 14.5819 15.6740 15.6740 16.3130 16.3130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4909 0.1083 ( 897 PWs) bands (ev): -0.4389 -0.4389 0.5366 0.5366 9.6410 9.6410 11.6414 11.6414 14.8496 14.8496 15.4634 15.4634 17.3652 17.3652 18.6917 18.6917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4909-1.3408 ( 902 PWs) bands (ev): -0.1009 -0.1009 0.0894 0.0894 9.1292 9.1292 10.1631 10.1631 15.3828 15.3828 16.8345 16.8345 18.9173 18.9173 20.6130 20.6130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4909-1.2091 ( 899 PWs) bands (ev): -0.3387 -0.3387 1.0135 1.0135 8.9093 8.9093 8.9333 8.9333 14.9525 14.9525 17.2079 17.2079 18.9746 18.9746 19.9365 19.9365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4909-1.0774 ( 902 PWs) bands (ev): -0.1751 -0.1751 2.3247 2.3247 7.9872 7.9872 9.0729 9.0729 12.3098 12.3098 17.9684 17.9684 18.0071 18.0071 20.7260 20.7260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4909-0.9456 ( 904 PWs) bands (ev): 0.3886 0.3886 4.0047 4.0047 7.4241 7.4241 9.3934 9.3934 9.6812 9.6812 16.3112 16.3112 18.9675 18.9675 19.6617 19.6617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4909-0.8139 ( 905 PWs) bands (ev): 1.3471 1.3471 5.9316 5.9316 6.9602 6.9602 7.3938 7.3938 10.2748 10.2748 15.0212 15.0212 16.0009 16.0009 20.6040 20.6040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4909-0.6822 ( 901 PWs) bands (ev): 2.6870 2.6870 4.7224 4.7224 7.3452 7.3452 8.5895 8.5895 10.7912 10.7912 13.2356 13.2356 14.4048 14.4048 19.8794 19.8794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4072-0.4507 ( 912 PWs) bands (ev): 0.9041 0.9041 6.9315 6.9315 8.3836 8.3836 9.4130 9.4130 11.4374 11.4374 13.0210 13.0210 15.0237 15.0237 16.5272 16.5272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4072-0.3189 ( 909 PWs) bands (ev): -0.2621 -0.2621 6.2431 6.2431 9.1415 9.1415 10.4820 10.4820 11.5967 11.5967 14.5568 14.5568 15.8217 15.8217 17.1506 17.1506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4072-0.1872 ( 903 PWs) bands (ev): -1.0342 -1.0342 4.4065 4.4065 10.3190 10.3190 11.8442 11.8442 12.6033 12.6033 13.8131 13.8131 16.2190 16.2190 18.0498 18.0498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4072-0.0555 ( 899 PWs) bands (ev): -1.4060 -1.4060 2.9142 2.9142 9.7091 9.7091 13.1685 13.1685 13.8611 13.8611 15.0357 15.0357 15.9371 15.9371 17.2626 17.2626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4072 0.0763 ( 898 PWs) bands (ev): -1.3749 -1.3749 1.7968 1.7968 8.8836 8.8836 12.8722 12.8722 14.4422 14.4422 15.8026 15.8026 17.7369 17.7369 18.6602 18.6602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4072 0.2080 ( 901 PWs) bands (ev): -0.9409 -0.9409 1.0679 1.0679 8.2760 8.2760 11.3651 11.3651 15.8426 15.8426 16.2984 16.2984 18.9482 18.9482 20.8250 20.8251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0934 0.0934 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4072-1.2411 ( 904 PWs) bands (ev): -0.1073 -0.1073 0.7349 0.7349 7.9894 7.9894 10.0397 10.0397 15.2236 15.2236 17.4756 17.4756 18.2370 18.2370 19.8189 19.8189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4072-1.1094 ( 911 PWs) bands (ev): 0.8005 0.8005 1.1193 1.1193 8.0499 8.0499 9.0285 9.0285 12.3095 12.3095 17.7956 17.7956 18.6898 18.6898 19.8254 19.8254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4072-0.9776 ( 906 PWs) bands (ev): 1.2643 1.2643 2.7268 2.7268 8.3400 8.3400 8.4444 8.4444 9.4521 9.4521 16.0300 16.0300 19.9155 19.9155 20.6876 20.6876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4072-0.8459 ( 912 PWs) bands (ev): 2.1209 2.1209 4.6781 4.6781 6.7157 6.7157 8.1681 8.1681 9.1879 9.1879 14.6226 14.6226 17.5537 17.5537 20.9417 20.9418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4072-0.7141 ( 902 PWs) bands (ev): 3.3477 3.3477 4.3962 4.3962 7.0264 7.0264 8.2864 8.2864 10.0518 10.0518 13.6213 13.6213 14.6528 14.6528 20.1411 20.1411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4072-0.5824 ( 909 PWs) bands (ev): 2.4512 2.4512 4.9957 4.9957 8.5553 8.5553 9.6943 9.6943 10.3500 10.3500 12.1868 12.1868 13.8712 13.8712 18.5554 18.5554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3236-0.3509 ( 908 PWs) bands (ev): -0.7191 -0.7191 7.8229 7.8229 9.5494 9.5494 10.6098 10.6098 11.5927 11.5927 14.1605 14.1605 14.8490 14.8490 15.9187 15.9187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3236-0.2192 ( 905 PWs) bands (ev): -1.5914 -1.5914 5.9678 5.9678 10.0066 10.0066 11.8380 11.8380 12.9520 12.9520 13.6847 13.6847 17.1684 17.1684 17.4612 17.4613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3236-0.0875 ( 898 PWs) bands (ev): -2.0626 -2.0626 4.4117 4.4117 9.2235 9.2235 12.6597 12.6597 14.4046 14.4046 15.5292 15.5292 16.7180 16.7180 18.2995 18.2995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3236 0.0443 ( 892 PWs) bands (ev): -2.1296 -2.1296 3.2148 3.2148 8.3023 8.3023 13.6096 13.6096 14.2436 14.2436 16.6450 16.6450 18.1214 18.1214 18.4887 18.4887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3236 0.1760 ( 898 PWs) bands (ev): -1.7917 -1.7917 2.3980 2.3980 7.6023 7.6023 12.7186 12.7186 14.9398 14.9398 17.3356 17.3356 19.0847 19.0847 20.0568 20.0568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3236 0.3077 ( 905 PWs) bands (ev): -1.0514 -1.0514 1.9718 1.9718 7.2255 7.2255 11.3256 11.3256 15.4778 15.4778 16.8464 16.8464 18.7978 18.7978 19.7282 19.7282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6535 0.6535 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3236-1.1413 ( 910 PWs) bands (ev): 0.0860 0.0860 1.9408 1.9408 7.2008 7.2008 10.2244 10.2244 12.4698 12.4698 17.7153 17.7153 18.6463 18.6463 19.7401 19.7401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3236-1.0096 ( 911 PWs) bands (ev): 1.6109 1.6109 2.3050 2.3050 7.5278 7.5278 9.1856 9.1856 9.7616 9.7616 15.8926 15.8926 20.0477 20.0477 21.0566 21.0566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3236-0.8779 ( 905 PWs) bands (ev): 3.0589 3.0589 3.5022 3.5022 6.6541 6.6541 8.2104 8.2104 9.1885 9.1885 14.3853 14.3853 18.6730 18.6730 19.9523 19.9523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3236-0.7461 ( 905 PWs) bands (ev): 4.0475 4.0475 4.3573 4.3573 5.8330 5.8330 9.0768 9.0768 9.2293 9.2293 13.2868 13.2868 16.0944 16.0944 18.5680 18.5680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3236-0.6144 ( 909 PWs) bands (ev): 2.1957 2.1957 5.7215 5.7215 8.3299 8.3299 9.5363 9.5363 10.0459 10.0459 12.5780 12.5780 13.8050 13.8050 17.4672 17.4672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3236-0.4827 ( 909 PWs) bands (ev): 0.5475 0.5475 7.5495 7.5495 9.7128 9.7128 10.0316 10.0316 10.8297 10.8297 12.0657 12.0657 14.0026 14.0026 16.1266 16.1266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2399-0.2512 ( 898 PWs) bands (ev): -1.9639 -1.9639 7.6195 7.6195 9.7725 9.7725 11.5342 11.5342 13.5874 13.5874 13.8849 13.8849 15.4310 15.4310 16.8992 16.8995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2399-0.1195 ( 899 PWs) bands (ev): -2.5347 -2.5347 6.0281 6.0281 8.9109 8.9109 12.0292 12.0292 14.9622 14.9622 15.3946 15.3946 16.6490 16.6490 18.4077 18.4078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2399 0.0123 ( 891 PWs) bands (ev): -2.7004 -2.7004 4.7627 4.7627 7.9122 7.9122 12.8791 12.8791 15.6395 15.6395 16.3060 16.3061 17.5495 17.5496 19.3746 19.3747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2399 0.1440 ( 894 PWs) bands (ev): -2.4599 -2.4599 3.8634 3.8634 7.1265 7.1265 14.1215 14.1215 14.2062 14.2062 17.5711 17.5711 18.4745 18.4745 19.6770 19.6770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2399 0.2757 ( 899 PWs) bands (ev): -1.8147 -1.8147 3.3468 3.3468 6.6614 6.6614 12.7517 12.7517 15.4068 15.4068 16.5026 16.5026 18.9303 18.9303 19.7369 19.7369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2399 0.4075 ( 911 PWs) bands (ev): -0.7695 -0.7695 3.2206 3.2206 6.5496 6.5496 11.5363 11.5363 12.8207 12.8207 17.4415 17.4415 18.0463 18.0463 20.5201 20.5201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2399-1.0416 ( 917 PWs) bands (ev): 0.6677 0.6677 3.4860 3.4860 6.7968 6.7968 9.5444 9.5444 10.8900 10.8900 15.8661 15.8661 18.7863 18.7863 20.3714 20.3714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2399-0.9099 ( 911 PWs) bands (ev): 2.4815 2.4815 4.1363 4.1363 6.7638 6.7638 7.4171 7.4171 10.3663 10.3663 14.2877 14.2877 17.4582 17.4582 20.7792 20.7792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2399-0.7781 ( 909 PWs) bands (ev): 4.1119 4.1119 4.8113 4.8113 5.2166 5.2166 8.3046 8.3046 10.2398 10.2398 13.0877 13.0877 16.0855 16.0855 18.5157 18.5157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2399-0.6464 ( 912 PWs) bands (ev): 2.1193 2.1193 6.5829 6.5829 7.2298 7.2298 9.3400 9.3400 10.4611 10.4611 12.3844 12.3844 14.7389 14.7389 16.2310 16.2310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2399-0.5147 ( 914 PWs) bands (ev): 0.3737 0.3737 8.2823 8.2823 9.9147 9.9147 10.0113 10.0113 10.8442 10.8442 12.2045 12.2045 13.6057 13.6057 15.1333 15.1333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2399-0.3829 ( 904 PWs) bands (ev): -0.9920 -0.9920 9.3528 9.3528 9.9849 9.9849 10.4228 10.4228 12.1135 12.1135 13.6677 13.6677 13.8746 13.8746 15.1296 15.1296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1563-0.1515 ( 893 PWs) bands (ev): -2.8206 -2.8206 7.6394 7.6394 8.8222 8.8222 11.2705 11.2705 13.7701 13.7701 15.9667 15.9667 16.7532 16.7532 19.1063 19.1063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9908 0.9908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1563-0.0197 ( 888 PWs) bands (ev): -3.0854 -3.0854 6.3268 6.3268 7.7914 7.7914 12.0754 12.0754 14.4144 14.4144 17.0199 17.0199 18.4609 18.4609 19.9645 19.9646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1563 0.1120 ( 894 PWs) bands (ev): -2.9431 -2.9431 5.3506 5.3506 6.9425 6.9425 13.2533 13.2533 15.5497 15.5497 15.7814 15.7814 19.6664 19.6664 20.1925 20.1925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1563 0.2437 ( 892 PWs) bands (ev): -2.3945 -2.3945 4.7454 4.7454 6.3999 6.3999 14.2509 14.2509 14.7068 14.7068 16.8450 16.8450 17.0915 17.0915 20.3228 20.3229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1563 0.3755 ( 905 PWs) bands (ev): -1.4437 -1.4437 4.5248 4.5248 6.2042 6.2042 12.7482 12.7482 13.5459 13.5459 16.5548 16.5548 17.9920 17.9920 18.8153 18.8153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1563 0.5072 ( 922 PWs) bands (ev): -0.0974 -0.0974 4.6921 4.6921 6.3665 6.3665 9.9412 9.9412 12.2818 12.2818 15.8021 15.8021 17.6023 17.6023 19.2642 19.2642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1563-0.9419 ( 914 PWs) bands (ev): 1.6318 1.6318 5.2361 5.2361 6.8652 6.8652 7.0971 7.0971 11.6617 11.6617 14.2245 14.2245 16.0791 16.0791 20.9215 20.9215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1563-0.8101 ( 910 PWs) bands (ev): 3.6589 3.6589 4.5481 4.5481 6.2054 6.2054 7.7216 7.7216 11.3466 11.3466 13.0149 13.0149 14.7525 14.7525 19.8875 19.8875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2860 0.2860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1563-0.6784 ( 908 PWs) bands (ev): 2.2224 2.2224 6.2363 6.2363 7.4698 7.4698 8.7772 8.7772 11.1306 11.1306 12.4621 12.4621 13.8584 13.8584 17.2402 17.2402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1563-0.5467 ( 911 PWs) bands (ev): 0.3834 0.3834 8.9776 8.9776 9.0018 9.0018 9.6910 9.6910 10.9375 10.9375 12.7572 12.7572 13.6528 13.6529 14.7700 14.7700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1563-0.4149 ( 905 PWs) bands (ev): -1.0797 -1.0797 9.9169 9.9169 10.1784 10.1784 10.7568 10.7568 12.0252 12.0252 13.3547 13.3547 13.7236 13.7236 14.5509 14.5509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1563-0.2832 ( 893 PWs) bands (ev): -2.1504 -2.1504 9.1702 9.1702 9.6654 9.6654 10.9125 10.9125 13.8641 13.8641 14.1794 14.1794 14.5758 14.5758 16.0286 16.0286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0726-0.0517 ( 885 PWs) bands (ev): -3.2833 -3.2833 7.2194 7.2194 8.4530 8.4530 10.9122 10.9122 13.3611 13.3611 17.8258 17.8258 19.1066 19.1066 20.3048 20.3050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0726 0.0800 ( 888 PWs) bands (ev): -3.2397 -3.2397 6.1829 6.1829 7.6594 7.6594 11.9569 11.9569 14.2874 14.2874 17.2187 17.2187 19.9258 19.9258 20.8440 20.8440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0726 0.2117 ( 891 PWs) bands (ev): -2.7889 -2.7889 5.4964 5.4964 7.0784 7.0784 13.3505 13.3505 15.6388 15.6388 15.8171 15.8171 17.5756 17.5756 20.0558 20.0559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0726 0.3435 ( 901 PWs) bands (ev): -1.9341 -1.9341 5.1854 5.1854 6.8115 6.8115 13.4666 13.4666 14.8962 14.8962 15.3231 15.3231 17.0400 17.0400 18.0964 18.0964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0726 0.4752 ( 911 PWs) bands (ev): -0.6813 -0.6813 5.2572 5.2572 6.8871 6.8871 10.4815 10.4815 13.7085 13.7085 15.3458 15.3458 16.9003 16.9003 17.9995 17.9995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0726 0.6069 ( 918 PWs) bands (ev): 0.9591 0.9591 5.7023 5.7023 7.2891 7.2891 7.5568 7.5568 12.7390 12.7390 14.0324 14.0324 15.4753 15.4753 19.8483 19.8483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0726-0.8421 ( 908 PWs) bands (ev): 2.9533 2.9533 4.8719 4.8719 6.5676 6.5676 8.0238 8.0238 11.6996 11.6996 13.3850 13.3850 14.1259 14.1259 20.4675 20.4675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0726-0.7104 ( 911 PWs) bands (ev): 2.5033 2.5033 5.4052 5.4052 7.7149 7.7149 8.8892 8.8892 10.8340 10.8340 13.1598 13.1598 13.4527 13.4527 18.4022 18.4022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0726-0.5787 ( 908 PWs) bands (ev): 0.5766 0.5766 8.0887 8.0887 9.0176 9.0176 9.4076 9.4076 10.6353 10.6353 13.1690 13.1690 13.8276 13.8276 15.8496 15.8496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0726-0.4469 ( 905 PWs) bands (ev): -0.9820 -0.9820 9.1902 9.1902 9.8863 9.8863 10.9109 10.9109 11.5390 11.5390 13.7908 13.7908 14.2666 14.2666 14.6831 14.6831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0726-0.3152 ( 893 PWs) bands (ev): -2.1504 -2.1504 9.1702 9.1702 9.6654 9.6654 10.9126 10.9126 13.8640 13.8640 14.1790 14.1790 14.5763 14.5763 16.0285 16.0285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0726-0.1835 ( 890 PWs) bands (ev): -2.9194 -2.9194 8.5114 8.5114 9.1187 9.1187 10.4423 10.4423 13.1326 13.1326 16.5441 16.5441 16.7234 16.7234 18.5358 18.5359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0221 0.0960 ( 891 PWs) bands (ev): -2.7162 -2.7162 3.8569 3.8569 9.2544 9.2544 11.6343 11.6343 14.9422 14.9422 17.0369 17.0369 18.0240 18.0240 20.5151 20.5151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0221 0.2277 ( 892 PWs) bands (ev): -2.2174 -2.2174 3.2015 3.2015 9.0869 9.0869 12.7136 12.7136 14.5565 14.5565 16.8305 16.8305 17.8048 17.8048 18.3365 18.3365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0221 0.3595 ( 897 PWs) bands (ev): -1.3161 -1.3161 2.9339 2.9339 8.9484 8.9484 13.1848 13.1848 14.2933 14.2933 14.7660 14.7660 16.2000 16.2000 17.8281 17.8281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0221 0.4912 ( 906 PWs) bands (ev): -0.0190 -0.0190 3.0573 3.0573 9.0418 9.0418 10.5148 10.5148 13.1061 13.1061 14.2917 14.2917 16.6123 16.6123 18.6434 18.6434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0221 0.6229 ( 907 PWs) bands (ev): 1.6623 1.6623 3.5694 3.5694 7.6271 7.6271 9.3534 9.3534 12.0446 12.0446 13.2079 13.2079 17.7139 17.7139 19.3652 19.3652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0221 0.7547 ( 908 PWs) bands (ev): 3.6801 3.6801 4.4388 4.4388 5.1035 5.1035 9.3891 9.3891 11.5169 11.5169 12.8499 12.8499 16.5915 16.5915 19.0244 19.0244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0221-0.6944 ( 904 PWs) bands (ev): 2.7254 2.7254 5.7499 5.7499 6.1668 6.1668 8.8284 8.8284 11.9682 11.9682 13.0067 13.0067 15.3718 15.3718 16.9207 16.9207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0221-0.5627 ( 911 PWs) bands (ev): 0.8478 0.8478 7.3429 7.3429 8.2562 8.2562 8.8858 8.8858 11.8845 11.8845 13.5092 13.5092 14.8246 14.8246 15.6534 15.6534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0221-0.4309 ( 906 PWs) bands (ev): -0.6597 -0.6597 7.9242 7.9242 9.2435 9.2435 10.0453 10.0453 11.9548 11.9548 14.2542 14.2542 14.9717 14.9717 16.4599 16.4599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0221-0.2992 ( 900 PWs) bands (ev): -1.7771 -1.7771 7.7793 7.7793 8.2512 8.2512 11.2970 11.2970 14.1986 14.1986 14.8886 14.8886 15.5263 15.5263 16.4267 16.4267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9389 0.9389 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0221-0.1675 ( 900 PWs) bands (ev): -2.4953 -2.4953 6.2766 6.2766 8.3985 8.3985 12.1807 12.1807 14.8516 14.8516 15.1397 15.1397 16.0769 16.0769 18.0235 18.0235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0221-0.0357 ( 891 PWs) bands (ev): -2.8091 -2.8091 4.8900 4.8900 8.9450 8.9450 11.6470 11.6470 15.0060 15.0060 15.9056 15.9056 18.1873 18.1873 19.5017 19.5021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1057 0.1957 ( 889 PWs) bands (ev): -2.2535 -2.2535 3.2976 3.2976 9.5147 9.5147 12.1688 12.1688 13.6594 13.6594 17.1085 17.1085 18.2555 18.2556 18.7567 18.7567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1057 0.3275 ( 901 PWs) bands (ev): -1.4497 -1.4497 2.9366 2.9366 10.2514 10.2514 12.6945 12.6945 13.5879 13.5879 15.0396 15.0396 16.0144 16.0145 17.3324 17.3324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1057 0.4592 ( 904 PWs) bands (ev): -0.2485 -0.2485 2.9655 2.9655 10.3472 10.3472 11.2633 11.2633 12.9820 12.9820 14.6340 14.6340 15.1921 15.1921 17.1246 17.1246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9946 0.9946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1057 0.5909 ( 911 PWs) bands (ev): 1.3400 1.3400 3.3838 3.3838 8.3974 8.3974 9.7938 9.7938 12.2354 12.2354 14.5834 14.5834 16.7785 16.7785 18.0028 18.0028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1057 0.7227 ( 907 PWs) bands (ev): 3.2906 3.2906 4.1798 4.1798 5.7679 5.7679 8.6292 8.6292 12.5961 12.5961 14.3596 14.3596 17.1074 17.1074 18.5974 18.5974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1057 0.8544 ( 910 PWs) bands (ev): 3.3464 3.3464 5.3791 5.3791 5.6712 5.6712 7.5733 7.5733 13.2014 13.2014 14.4753 14.4753 16.0987 16.0987 17.3706 17.3706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1057-0.5947 ( 905 PWs) bands (ev): 1.3910 1.3910 6.6525 6.6525 7.0517 7.0517 8.3064 8.3064 12.6389 12.6389 14.8247 14.8247 15.8891 15.8891 16.2062 16.2062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1057-0.4629 ( 908 PWs) bands (ev): -0.2081 -0.2081 6.3518 6.3518 8.7834 8.7834 10.4237 10.4237 11.4636 11.4636 15.0853 15.0853 15.4353 15.4353 17.1593 17.1593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1057-0.3312 ( 903 PWs) bands (ev): -1.4205 -1.4205 6.3048 6.3048 8.4987 8.4987 10.9497 10.9497 13.5412 13.5412 15.2442 15.2442 15.9361 15.9361 17.5227 17.5227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1057-0.1995 ( 899 PWs) bands (ev): -2.2359 -2.2359 6.4034 6.4034 6.9447 6.9447 12.7829 12.7829 13.7382 13.7382 15.8550 15.8550 16.1810 16.1810 18.7064 18.7065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1057-0.0677 ( 895 PWs) bands (ev): -2.6480 -2.6480 5.1554 5.1554 7.3957 7.3957 13.1386 13.1386 13.5093 13.5093 16.0916 16.0916 17.7007 17.7007 20.4418 20.4418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1057 0.0640 ( 896 PWs) bands (ev): -2.6538 -2.6538 4.0430 4.0430 8.3796 8.3796 12.5168 12.5168 13.4867 13.4867 17.0080 17.0080 19.1739 19.1739 20.2973 20.2973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1894 0.2955 ( 896 PWs) bands (ev): -1.3984 -1.3984 3.1105 3.1105 9.6011 9.6011 12.4283 12.4283 12.8208 12.8208 15.0225 15.0225 16.5905 16.5905 18.8941 18.8941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1894 0.4272 ( 902 PWs) bands (ev): -0.2945 -0.2945 3.0457 3.0457 10.5992 10.5992 11.5624 11.5624 12.3308 12.3308 14.3925 14.3925 14.8093 14.8093 17.8598 17.8598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1894 0.5589 ( 905 PWs) bands (ev): 1.1988 1.1988 3.3694 3.3694 9.1041 9.1041 9.2947 9.2947 13.1431 13.1431 14.9929 14.9929 15.6949 15.6949 17.3046 17.3046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1894 0.6907 ( 913 PWs) bands (ev): 3.0631 3.0631 4.0744 4.0744 6.6281 6.6281 7.5608 7.5608 14.0209 14.0209 15.6205 15.6205 17.1293 17.1293 17.8676 17.8676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1894 0.8224 ( 909 PWs) bands (ev): 4.1223 4.1223 5.1563 5.1563 5.3690 5.3690 6.3524 6.3524 14.4976 14.4976 15.8549 15.8549 17.0264 17.0264 17.5030 17.5030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1894 0.9541 ( 906 PWs) bands (ev): 2.1129 2.1129 5.3633 5.3633 6.6882 6.6882 7.8904 7.8904 13.4893 13.4893 15.6238 15.6238 16.4215 16.4215 17.4331 17.4331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1894-0.4949 ( 908 PWs) bands (ev): 0.4257 0.4257 4.8702 4.8702 8.4507 8.4507 10.4685 10.4685 11.5873 11.5873 14.8219 14.8219 15.7676 15.7676 17.7535 17.7535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1894-0.3632 ( 903 PWs) bands (ev): -0.8798 -0.8798 4.7365 4.7365 9.0775 9.0775 10.6344 10.6344 12.5774 12.5774 15.2083 15.2083 15.6477 15.6477 18.6557 18.6558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1894-0.2315 ( 900 PWs) bands (ev): -1.7911 -1.7911 4.9708 4.9708 7.2571 7.2571 12.2686 12.2686 12.8397 12.8397 16.0579 16.0579 17.8064 17.8064 18.5996 18.5996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1894-0.0997 ( 897 PWs) bands (ev): -2.3008 -2.3008 5.3418 5.3418 5.9484 5.9484 11.9652 11.9652 14.3260 14.3260 17.0937 17.0937 17.3821 17.3821 21.2350 21.2350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1894 0.0320 ( 897 PWs) bands (ev): -2.4053 -2.4053 4.3857 4.3857 6.6879 6.6879 11.8880 11.8880 14.2968 14.2968 17.3424 17.3424 18.8400 18.8400 21.4891 21.4891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1894 0.1637 ( 897 PWs) bands (ev): -2.1038 -2.1038 3.5620 3.5620 8.0109 8.0109 12.1013 12.1013 13.6262 13.6262 16.8147 16.8147 18.7882 18.7882 19.9858 19.9858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2731 0.3952 ( 901 PWs) bands (ev): -0.1573 -0.1573 3.3009 3.3009 9.7393 9.7393 10.5059 10.5059 11.5946 11.5946 14.6128 14.6128 16.1810 16.1810 19.3200 19.3200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2731 0.5269 ( 905 PWs) bands (ev): 1.2388 1.2388 3.5299 3.5299 8.2697 8.2697 10.1939 10.1939 12.3093 12.3093 13.8781 13.8781 16.4022 16.4022 18.4787 18.4787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2731 0.6587 ( 912 PWs) bands (ev): 3.0096 3.0096 4.1372 4.1372 6.5683 6.5683 7.6418 7.6418 14.4062 14.4062 15.0250 15.0250 17.0540 17.0540 18.0166 18.0167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2731 0.7904 ( 908 PWs) bands (ev): 4.8944 4.8944 4.8993 4.8993 5.4360 5.4360 5.4403 5.4403 15.6598 15.6599 15.6762 15.6762 17.8750 17.8752 17.8920 17.8922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2731 0.9221 ( 912 PWs) bands (ev): 3.0096 3.0096 4.1372 4.1372 6.5682 6.5682 7.6418 7.6418 14.4065 14.4065 15.0248 15.0248 17.0538 17.0538 18.0170 18.0170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2731 1.0539 ( 905 PWs) bands (ev): 1.2388 1.2388 3.5299 3.5299 8.2696 8.2696 10.1938 10.1938 12.3095 12.3095 13.8780 13.8780 16.4021 16.4021 18.4789 18.4789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2731-0.3952 ( 901 PWs) bands (ev): -0.1573 -0.1573 3.3009 3.3009 9.7393 9.7393 10.5059 10.5059 11.5946 11.5946 14.6128 14.6128 16.1810 16.1810 19.3202 19.3202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2731-0.2635 ( 904 PWs) bands (ev): -1.1628 -1.1628 3.4566 3.4566 7.9507 7.9507 11.0030 11.0030 12.6517 12.6517 16.4182 16.4182 17.6548 17.6548 20.5019 20.5020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2731-0.1317 ( 903 PWs) bands (ev): -1.7692 -1.7692 3.9856 3.9856 6.3220 6.3220 10.5416 10.5416 14.7362 14.7362 17.2707 17.2707 19.0677 19.0677 21.0998 21.0998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2731-0.0000 ( 905 PWs) bands (ev): -1.9718 -1.9718 4.6390 4.6390 5.2971 5.2971 10.3763 10.3763 15.6825 15.6825 18.3537 18.3537 18.3938 18.3938 21.3401 21.3401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2731 0.1317 ( 903 PWs) bands (ev): -1.7692 -1.7692 3.9856 3.9856 6.3220 6.3220 10.5416 10.5416 14.7363 14.7363 17.2706 17.2706 19.0677 19.0677 21.0997 21.0997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2731 0.2635 ( 904 PWs) bands (ev): -1.1628 -1.1628 3.4566 3.4566 7.9507 7.9507 11.0029 11.0029 12.6518 12.6518 16.4181 16.4181 17.6548 17.6549 20.5018 20.5018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3567 0.4949 ( 905 PWs) bands (ev): 1.4590 1.4590 3.8648 3.8648 7.5337 7.5337 10.3330 10.3330 10.8932 10.8932 13.1700 13.1700 18.0527 18.0527 18.7219 18.7219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3567 0.6267 ( 910 PWs) bands (ev): 3.1315 3.1315 4.3613 4.3613 5.7318 5.7318 8.7504 8.7504 13.0153 13.0153 13.6596 13.6596 17.6370 17.6370 18.2807 18.2807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3567 0.7584 ( 909 PWs) bands (ev): 4.1226 4.1226 5.1556 5.1556 5.3694 5.3694 6.3525 6.3525 14.4970 14.4970 15.8555 15.8555 17.0267 17.0267 17.5032 17.5032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3567 0.8901 ( 913 PWs) bands (ev): 3.0632 3.0632 4.0744 4.0744 6.6281 6.6281 7.5609 7.5609 14.0206 14.0206 15.6208 15.6208 17.1298 17.1298 17.8671 17.8671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3567 1.0219 ( 908 PWs) bands (ev): 2.2270 2.2270 2.3500 2.3500 8.2505 8.2505 9.9574 9.9574 12.7924 12.7924 13.5181 13.5181 17.0611 17.0611 17.9943 17.9943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3567 1.1536 ( 903 PWs) bands (ev): 0.7437 0.7437 2.0232 2.0232 10.0786 10.0786 10.5593 10.5593 11.1074 11.1074 14.2459 14.2459 16.8539 16.8539 18.6774 18.6774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3567-0.2955 ( 901 PWs) bands (ev): -0.3539 -0.3539 2.0880 2.0880 8.8212 8.8212 9.8417 9.8417 12.5569 12.5569 16.9682 16.9682 17.3409 17.3409 19.7556 19.7556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3567-0.1637 ( 902 PWs) bands (ev): -1.0556 -1.0556 2.5423 2.5423 7.1036 7.1036 9.2609 9.2609 14.8647 14.8647 17.4959 17.4959 20.6898 20.6899 21.0511 21.0512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3567-0.0320 ( 911 PWs) bands (ev): -1.3556 -1.3556 3.3702 3.3702 5.7368 5.7368 9.0022 9.0022 16.4296 16.4296 17.9871 17.9871 19.9406 19.9406 21.6367 21.6368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3567 0.0997 ( 906 PWs) bands (ev): -1.2517 -1.2517 4.3121 4.3121 5.0058 5.0058 9.0930 9.0930 14.8568 14.8568 18.3984 18.3984 20.0326 20.0326 21.8931 21.8931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3567 0.2315 ( 901 PWs) bands (ev): -0.7445 -0.7445 3.9623 3.9623 6.3151 6.3151 9.5240 9.5240 12.2482 12.2482 18.4094 18.4094 18.9451 18.9451 20.6770 20.6772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3567 0.3632 ( 906 PWs) bands (ev): 0.1617 0.1617 3.7290 3.7290 8.2122 8.2122 9.7486 9.7486 10.2955 10.2955 15.6457 15.6457 18.2102 18.2102 19.5399 19.5400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4404 0.5947 ( 907 PWs) bands (ev): 3.4250 3.4250 4.6409 4.6409 5.1807 5.1807 9.6981 9.6981 11.4428 11.4428 12.4947 12.4947 16.9514 16.9514 18.8528 18.8528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4404 0.7264 ( 910 PWs) bands (ev): 3.3465 3.3465 5.3789 5.3789 5.6713 5.6713 7.5734 7.5734 13.2008 13.2008 14.4760 14.4760 16.0987 16.0987 17.3707 17.3707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4404 0.8581 ( 912 PWs) bands (ev): 2.1568 2.1568 5.2945 5.2945 6.8654 6.8654 7.6450 7.6450 13.2108 13.2108 16.0613 16.0613 16.7387 16.7387 17.2798 17.2798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4404 0.9899 ( 911 PWs) bands (ev): 1.3401 1.3401 3.3838 3.3838 8.3974 8.3974 9.7938 9.7938 12.2353 12.2353 14.5837 14.5837 16.7788 16.7788 18.0024 18.0024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4404 1.1216 ( 904 PWs) bands (ev): 0.9144 0.9144 1.8181 1.8181 9.7229 9.7229 10.2799 10.2799 12.0419 12.0419 14.1146 14.1146 17.3811 17.3811 17.9605 17.9605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4404 1.2533 ( 907 PWs) bands (ev): 0.6312 0.6312 0.8844 0.8844 8.8311 8.8311 9.8539 9.8539 12.5904 12.5904 17.1555 17.1555 17.6523 17.6523 18.7365 18.7366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4404-0.1957 ( 900 PWs) bands (ev): -0.1641 -0.1641 1.2501 1.2501 8.0683 8.0683 8.1406 8.1406 14.9554 14.9554 17.9632 17.9632 20.0532 20.0532 20.5601 20.5601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4404-0.0640 ( 908 PWs) bands (ev): -0.5605 -0.5605 2.0062 2.0062 6.6031 6.6031 7.7864 7.7864 16.9557 16.9557 17.7555 17.7555 20.6320 20.6320 21.6823 21.6823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4404 0.0677 ( 906 PWs) bands (ev): -0.5547 -0.5547 3.1340 3.1340 5.5167 5.5167 7.7923 7.7923 14.7414 14.7414 19.0670 19.0670 21.7344 21.7345 21.9253 21.9253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4404 0.1995 ( 903 PWs) bands (ev): -0.1468 -0.1468 4.3661 4.3661 5.0818 5.0818 8.1574 8.1574 11.9090 11.9090 20.0091 20.0091 20.4000 20.4000 20.5267 20.5267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4404 0.3312 ( 901 PWs) bands (ev): 0.6597 0.6597 4.3155 4.3155 6.6678 6.6678 8.8280 8.8280 9.3385 9.3385 17.0295 17.0295 18.9395 18.9395 20.5182 20.5183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4404 0.4629 ( 904 PWs) bands (ev): 1.8569 1.8569 4.3687 4.3687 6.9470 6.9470 8.9162 8.9162 9.8094 9.8094 13.9553 13.9553 17.8102 17.8102 20.3211 20.3211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4799-0.5024 ( 904 PWs) bands (ev): 2.7254 2.7254 5.7497 5.7497 6.1668 6.1668 8.8285 8.8285 11.9674 11.9674 13.0074 13.0074 15.3719 15.3719 16.9207 16.9207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4799-0.3707 ( 907 PWs) bands (ev): 1.4250 1.4250 6.6365 6.6365 7.2892 7.2892 7.8878 7.8878 12.4595 12.4595 14.8809 14.8809 15.9488 15.9488 16.5447 16.5447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4799-0.2390 ( 906 PWs) bands (ev): 0.5061 0.5061 4.6976 4.6976 8.7096 8.7096 9.6682 9.6682 11.8474 11.8474 15.8367 15.8367 15.8791 15.8791 17.7254 17.7255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4799-0.1072 ( 906 PWs) bands (ev): -0.0190 -0.0190 3.0573 3.0573 9.0418 9.0418 10.5146 10.5146 13.1060 13.1060 14.2920 14.2920 16.6125 16.6125 18.6431 18.6431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4799 0.0245 ( 908 PWs) bands (ev): -0.1458 -0.1458 1.7850 1.7850 7.9877 7.9877 11.0271 11.0271 12.7843 12.7843 17.0746 17.0746 17.5853 17.5853 18.6905 18.6905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4799 0.1562 ( 906 PWs) bands (ev): 0.1267 0.1267 0.8985 0.8985 7.1921 7.1921 9.2029 9.2029 15.1036 15.1036 18.4634 18.4634 19.1814 19.1814 20.4343 20.4343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4799-1.2928 ( 905 PWs) bands (ev): 0.4071 0.4071 0.7959 0.7959 6.7422 6.7422 7.6550 7.6550 17.4555 17.4555 17.6547 17.6547 20.6252 20.6252 20.9895 20.9895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4799-1.1611 ( 903 PWs) bands (ev): 0.3155 0.3155 1.8544 1.8544 6.4657 6.4657 6.6586 6.6586 14.6846 14.6846 19.6079 19.6079 21.8214 21.8214 22.2565 22.2565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4799-1.0294 ( 904 PWs) bands (ev): 0.6244 0.6244 3.2802 3.2802 5.6669 5.6669 6.9438 6.9438 11.7056 11.7056 20.1042 20.1043 21.1012 21.1012 21.8708 21.8708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4799-0.8976 ( 902 PWs) bands (ev): 1.3309 1.3309 4.7950 4.7950 5.5280 5.5280 7.5820 7.5820 8.9891 8.9891 18.4935 18.4935 18.6511 18.6511 22.1585 22.1585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4799-0.7659 ( 907 PWs) bands (ev): 2.4269 2.4269 5.0151 5.0151 6.5282 6.5282 7.4625 7.4625 8.5683 8.5683 15.3627 15.3627 17.3195 17.3195 21.0990 21.0990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4799-0.6342 ( 909 PWs) bands (ev): 3.8658 3.8658 4.4206 4.4206 5.4957 5.4957 9.5534 9.5534 9.9289 9.9289 12.6922 12.6922 16.3403 16.3403 18.7078 18.7078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3962-0.4027 ( 906 PWs) bands (ev): 0.8721 0.8721 7.7773 7.7773 8.1430 8.1430 8.2915 8.2915 11.7143 11.7143 13.9668 13.9668 14.5893 14.5893 15.8347 15.8347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3962-0.2710 ( 906 PWs) bands (ev): -0.1480 -0.1480 6.1450 6.1450 9.1709 9.1709 9.5649 9.5649 11.7207 11.7207 14.9356 14.9356 16.3670 16.3670 17.3469 17.3469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3962-0.1392 ( 908 PWs) bands (ev): -0.7730 -0.7730 4.4441 4.4441 8.5052 8.5052 10.9069 10.9069 13.7800 13.7800 15.1078 15.1078 15.8292 15.8292 18.5343 18.5343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3962-0.0075 ( 906 PWs) bands (ev): -0.9977 -0.9977 3.0920 3.0920 7.3264 7.3264 12.2559 12.2559 13.2149 13.2149 16.5678 16.5678 17.2757 17.2757 19.6177 19.6178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3962 0.1242 ( 909 PWs) bands (ev): -0.8207 -0.8207 2.1171 2.1171 6.4308 6.4308 10.4976 10.4976 15.3406 15.3406 17.8833 17.8833 19.6289 19.6289 20.3260 20.3260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3962 0.2560 ( 902 PWs) bands (ev): -0.2433 -0.2433 1.5325 1.5325 5.8860 5.8860 8.8768 8.8768 17.6409 17.6409 17.9735 17.9735 19.6759 19.6759 21.4314 21.4314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3962-1.1931 ( 910 PWs) bands (ev): 0.7297 0.7297 1.3445 1.3445 5.7107 5.7107 7.6007 7.6007 14.7496 14.7496 20.1078 20.1078 21.2980 21.2980 21.7761 21.7762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3962-1.0614 ( 905 PWs) bands (ev): 1.5551 1.5551 2.0883 2.0883 5.9095 5.9095 6.6955 6.6955 11.6584 11.6584 19.9036 19.9036 21.8105 21.8105 22.6885 22.6885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3962-0.9296 ( 909 PWs) bands (ev): 2.1617 2.1617 3.8054 3.8054 6.1824 6.1824 6.4758 6.4758 8.8360 8.8360 18.2797 18.2797 20.0996 20.0996 22.1491 22.1491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3962-0.7979 ( 898 PWs) bands (ev): 3.1554 3.1554 5.4847 5.4847 6.3426 6.3426 6.4312 6.4312 7.4148 7.4148 16.8468 16.8468 17.0311 17.0311 20.5835 20.5835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3962-0.6662 ( 905 PWs) bands (ev): 4.0062 4.0062 4.5867 4.5867 6.2172 6.2172 8.4925 8.4925 8.6197 8.6197 13.9975 13.9975 15.8934 15.8934 18.3882 18.3882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3962-0.5344 ( 910 PWs) bands (ev): 2.2770 2.2770 6.2729 6.2729 6.8352 6.8352 9.5229 9.5229 10.9849 10.9849 12.1372 12.1372 14.8858 14.8858 16.4647 16.4647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3125-0.3029 ( 904 PWs) bands (ev): -0.6198 -0.6198 7.6617 7.6617 9.4201 9.4201 9.8701 9.8701 11.7300 11.7300 14.2315 14.2315 15.3689 15.3689 16.4326 16.4326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3125-0.1712 ( 901 PWs) bands (ev): -1.3445 -1.3445 5.9282 5.9282 8.1672 8.1672 11.4410 11.4410 13.9372 13.9372 15.2350 15.2350 16.3913 16.3914 17.1952 17.1952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3125-0.0395 ( 900 PWs) bands (ev): -1.6679 -1.6679 4.5036 4.5036 6.8887 6.8887 13.1724 13.1724 14.2035 14.2035 15.7396 15.7396 17.3001 17.3001 18.7521 18.7521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3125 0.0923 ( 901 PWs) bands (ev): -1.5878 -1.5878 3.4429 3.4429 5.9016 5.9016 11.9382 11.9382 15.6097 15.6097 17.0827 17.0827 19.3887 19.3887 20.4989 20.4990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3125 0.2240 ( 904 PWs) bands (ev): -1.1049 -1.1049 2.7660 2.7660 5.2654 5.2654 10.2580 10.2580 17.5174 17.5174 18.5082 18.5083 19.0160 19.0160 21.0777 21.0777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3125 0.3557 ( 910 PWs) bands (ev): -0.2225 -0.2225 2.4823 2.4823 4.9990 4.9990 8.9030 8.9030 14.9509 14.9509 19.9394 19.9394 20.9149 20.9149 21.7247 21.7248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3125-1.0934 ( 914 PWs) bands (ev): 1.0520 1.0520 2.5953 2.5953 5.1080 5.1080 7.9070 7.9070 11.7744 11.7744 19.7109 19.7109 21.5878 21.5878 22.4265 22.4265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3125-0.9616 ( 910 PWs) bands (ev): 2.7050 2.7050 3.1031 3.1031 5.5902 5.5902 7.2735 7.2735 8.8686 8.8686 18.0415 18.0415 20.3993 20.3993 21.7448 21.7449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3125-0.8299 ( 901 PWs) bands (ev): 3.9931 3.9931 4.6772 4.6772 6.1854 6.1854 6.4676 6.4676 7.1459 7.1459 16.6125 16.6125 18.2961 18.2961 19.5177 19.5177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3125-0.6982 ( 906 PWs) bands (ev): 3.8641 3.8641 5.3027 5.3027 6.8778 6.8778 7.5225 7.5225 7.6172 7.6172 15.2018 15.2018 15.8851 15.8851 17.6912 17.6912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3125-0.5664 ( 910 PWs) bands (ev): 2.0065 2.0065 6.9099 6.9099 7.6584 7.6584 8.9793 8.9793 9.8933 9.8933 12.9120 12.9120 14.6787 14.6787 15.9508 15.9508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3125-0.4347 ( 908 PWs) bands (ev): 0.5006 0.5006 8.5516 8.5516 8.7552 8.7552 9.4087 9.4087 11.0410 11.0410 13.2319 13.2319 13.6562 13.6562 15.1587 15.1587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2289-0.2032 ( 898 PWs) bands (ev): -1.7316 -1.7316 7.2045 7.2045 8.2892 8.2892 12.0491 12.0491 13.5123 13.5123 15.1907 15.1907 15.3481 15.3481 17.6669 17.6669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2289-0.0715 ( 897 PWs) bands (ev): -2.1540 -2.1540 5.7073 5.7073 6.9661 6.9661 13.6368 13.6368 14.8999 14.8999 15.6386 15.6386 16.4478 16.4478 17.8945 17.8945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2289 0.0603 ( 896 PWs) bands (ev): -2.1718 -2.1718 4.5586 4.5586 5.9101 5.9101 13.4882 13.4882 15.3289 15.3289 16.7465 16.7465 17.6483 17.6483 20.5546 20.5546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2289 0.1920 ( 897 PWs) bands (ev): -1.7850 -1.7850 3.7875 3.7875 5.1938 5.1938 11.7817 11.7817 16.7488 16.7488 18.9620 18.9620 18.9849 18.9849 19.1107 19.1107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2289 0.3237 ( 904 PWs) bands (ev): -0.9962 -0.9962 3.4071 3.4071 4.8410 4.8410 10.3583 10.3583 15.2767 15.2767 18.7561 18.7561 20.6605 20.6605 21.1164 21.1164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2289 0.4555 ( 915 PWs) bands (ev): 0.1888 0.1888 3.4228 3.4228 4.8600 4.8600 9.2768 9.2768 12.0570 12.0570 19.2135 19.2135 20.8147 20.8147 20.9642 20.9642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2289-0.9936 ( 917 PWs) bands (ev): 1.7596 1.7596 3.8335 3.8335 5.2509 5.2509 8.4766 8.4766 9.1434 9.1434 17.5836 17.5836 19.3072 19.3072 22.0880 22.0880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2289-0.8619 ( 904 PWs) bands (ev): 3.6891 3.6891 4.6228 4.6228 6.0056 6.0056 6.3188 6.3188 8.3051 8.3051 16.1077 16.1077 17.7430 17.7430 20.1673 20.1673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2289-0.7301 ( 902 PWs) bands (ev): 3.8666 3.8666 5.8396 5.8396 6.0595 6.0595 7.0993 7.0993 8.3525 8.3525 14.8846 14.8846 16.3759 16.3759 17.3692 17.3692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2289-0.5984 ( 907 PWs) bands (ev): 1.9161 1.9161 7.3642 7.3642 8.3900 8.3900 8.4503 8.4503 9.0333 9.0333 13.6156 13.6156 15.0791 15.0791 15.1449 15.1449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2289-0.4667 ( 914 PWs) bands (ev): 0.3120 0.3120 9.1310 9.1310 9.4313 9.4313 9.6943 9.6943 10.9701 10.9701 12.4495 12.4495 13.8510 13.8510 14.3207 14.3207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2289-0.3349 ( 903 PWs) bands (ev): -0.9075 -0.9075 8.9410 8.9410 9.5819 9.5819 10.6054 10.6054 11.6019 11.6019 14.0441 14.0441 14.3150 14.3150 15.2410 15.2410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1452-0.1035 ( 894 PWs) bands (ev): -2.4544 -2.4544 5.9930 5.9930 8.1956 8.1956 12.7832 12.7832 14.8549 14.8549 15.5146 15.5146 16.6783 16.6783 18.0493 18.0493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1452 0.0283 ( 892 PWs) bands (ev): -2.5708 -2.5708 4.7690 4.7690 7.1187 7.1187 13.7980 13.7980 15.0529 15.0529 16.5577 16.5577 17.2311 17.2311 19.9353 19.9353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1452 0.1600 ( 894 PWs) bands (ev): -2.2812 -2.2812 3.9136 3.9136 6.3366 6.3366 13.4037 13.4037 15.1107 15.1107 17.9157 17.9157 18.9313 18.9313 19.3802 19.3802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1452 0.2917 ( 901 PWs) bands (ev): -1.5878 -1.5878 3.4429 3.4429 5.9016 5.9016 11.9382 11.9382 15.6096 15.6096 17.0827 17.0827 19.3885 19.3885 20.4989 20.4990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1452 0.4235 ( 912 PWs) bands (ev): -0.4955 -0.4955 3.3638 3.3638 5.8313 5.8313 10.7720 10.7720 12.5137 12.5137 18.1374 18.1374 18.9969 18.9969 20.6930 20.6930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1452 0.5552 ( 917 PWs) bands (ev): 0.9872 0.9872 3.6768 3.6768 6.1279 6.1279 9.2704 9.2704 10.1522 10.1522 16.5071 16.5071 18.9199 18.9199 21.0688 21.0688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1452-0.8939 ( 910 PWs) bands (ev): 2.8424 2.8424 4.3725 4.3725 6.5485 6.5485 6.8217 6.8217 9.6466 9.6466 14.9616 14.9616 17.4168 17.4168 20.7854 20.7854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1452-0.7621 ( 907 PWs) bands (ev): 4.0163 4.0163 5.1591 5.1591 5.4938 5.4938 7.7738 7.7738 9.5823 9.5823 13.7521 13.7521 16.0513 16.0513 18.2187 18.2187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1452-0.6304 ( 910 PWs) bands (ev): 2.0064 2.0064 6.9099 6.9099 7.6584 7.6584 8.9793 8.9793 9.8935 9.8935 12.9119 12.9119 14.6786 14.6786 15.9508 15.9508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1452-0.4987 ( 913 PWs) bands (ev): 0.3072 0.3072 8.6326 8.6326 9.9599 9.9599 10.2713 10.2713 10.5498 10.5498 12.2828 12.2828 13.5227 13.5227 14.7924 14.7925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1452-0.3669 ( 905 PWs) bands (ev): -1.0102 -1.0102 9.2923 9.2923 10.0621 10.0621 10.8464 10.8464 11.7543 11.7543 13.5826 13.5826 14.1604 14.1604 14.6302 14.6302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1452-0.2352 ( 898 PWs) bands (ev): -1.9330 -1.9330 7.5487 7.5487 9.3952 9.3952 11.9681 11.9681 13.2785 13.2785 14.1129 14.1129 15.4275 15.4275 17.2596 17.2596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0616-0.0037 ( 889 PWs) bands (ev): -2.7834 -2.7834 4.7724 4.7724 8.6735 8.6735 12.0146 12.0146 15.8147 15.8147 16.1801 16.1801 17.9410 17.9410 19.0567 19.0567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0616 0.1280 ( 888 PWs) bands (ev): -2.5919 -2.5919 3.8282 3.8282 7.9489 7.9489 13.1313 13.1313 14.9070 14.9070 17.3232 17.3232 17.9236 17.9236 20.0148 20.0148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0616 0.2597 ( 896 PWs) bands (ev): -1.9953 -1.9953 3.2654 3.2654 7.4735 7.4735 13.5408 13.5408 14.5961 14.5961 16.5090 16.5090 18.5259 18.5259 18.9877 18.9877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0616 0.3915 ( 906 PWs) bands (ev): -0.9977 -0.9977 3.0920 3.0920 7.3264 7.3264 12.2562 12.2562 13.2146 13.2146 16.5680 16.5680 17.2753 17.2753 19.6179 19.6179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0616 0.5232 ( 913 PWs) bands (ev): 0.3934 0.3934 3.3100 3.3100 7.5229 7.5229 9.8380 9.8380 11.6685 11.6685 15.2396 15.2396 18.3566 18.3566 19.9263 19.9263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0616 0.6549 ( 915 PWs) bands (ev): 2.1641 2.1641 3.9146 3.9146 7.0115 7.0115 8.0714 8.0714 11.0978 11.0978 13.6511 13.6511 17.5608 17.5608 20.4932 20.4932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0616-0.7941 ( 910 PWs) bands (ev): 4.1058 4.1058 4.6289 4.6289 4.9788 4.9788 8.8403 8.8403 10.8771 10.8771 12.5281 12.5281 16.1983 16.1983 18.7548 18.7548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0616-0.6624 ( 910 PWs) bands (ev): 2.2769 2.2769 6.2730 6.2730 6.8352 6.8352 9.5228 9.5228 10.9856 10.9856 12.1366 12.1366 14.8857 14.8857 16.4646 16.4647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0616-0.5307 ( 914 PWs) bands (ev): 0.4860 0.4860 7.9442 7.9442 9.5334 9.5334 9.6337 9.6337 11.1975 11.1975 12.4212 12.4212 13.9030 13.9030 15.3294 15.3294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0616-0.3989 ( 905 PWs) bands (ev): -0.9274 -0.9274 9.2513 9.2513 9.7631 9.7631 9.9689 9.9689 12.3327 12.3327 13.5627 13.5627 14.2423 14.2423 15.7351 15.7355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0616-0.2672 ( 895 PWs) bands (ev): -1.9481 -1.9481 7.7062 7.7062 9.5393 9.5393 11.4028 11.4028 13.8613 13.8613 14.0397 14.0397 15.4068 15.4068 16.4999 16.4999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0616-0.1355 ( 899 PWs) bands (ev): -2.5683 -2.5683 6.0801 6.0801 9.3538 9.3538 11.5184 11.5184 14.8891 14.8891 15.4904 15.4904 16.4492 16.4492 18.1785 18.1786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0331 0.1440 ( 892 PWs) bands (ev): -1.6669 -1.6669 1.6407 1.6407 10.1448 10.1448 12.7434 12.7434 13.0001 13.0001 15.9895 15.9895 20.0451 20.0452 20.0856 20.0856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0331 0.2757 ( 892 PWs) bands (ev): -1.0243 -1.0243 1.1170 1.1170 10.0331 10.0331 12.6883 12.6883 13.9989 13.9989 15.1293 15.1293 17.6282 17.6282 18.1904 18.1905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0331 0.4075 ( 902 PWs) bands (ev): 0.0166 0.0166 0.9896 0.9896 9.9908 9.9908 11.8966 11.8966 13.3989 13.3989 15.7240 15.7240 16.1231 16.1231 16.5454 16.5454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0331 0.5392 ( 904 PWs) bands (ev): 1.2597 1.2597 1.4472 1.4472 10.0420 10.0420 10.2760 10.2760 11.5282 11.5282 14.1496 14.1496 17.2093 17.2093 18.2174 18.2174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0331 0.6709 ( 902 PWs) bands (ev): 1.9243 1.9243 3.2515 3.2515 7.4932 7.4932 10.2708 10.2708 11.0675 11.0675 12.9363 12.9363 18.4952 18.4952 19.1966 19.1967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0331 0.8027 ( 911 PWs) bands (ev): 2.9726 2.9726 4.9125 4.9125 5.5608 5.5608 9.8403 9.8403 11.0810 11.0810 12.7875 12.7875 16.2835 16.2835 19.3510 19.3510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0331-0.6464 ( 906 PWs) bands (ev): 2.8823 2.8823 4.4330 4.4330 7.9315 7.9315 9.1999 9.1999 11.2640 11.2640 12.4874 12.4874 14.8216 14.8216 18.3498 18.3499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9943 0.9943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0331-0.5147 ( 901 PWs) bands (ev): 1.1533 1.1533 6.2070 6.2070 8.7026 8.7026 9.7769 9.7769 10.7728 10.7728 12.2844 12.2844 15.9585 15.9585 17.0081 17.0081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0331-0.3829 ( 903 PWs) bands (ev): -0.2054 -0.2054 7.3997 7.3997 8.3563 8.3563 8.7701 8.7701 12.3738 12.3738 14.2187 14.2187 16.1830 16.1830 16.8650 16.8650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0331-0.2512 ( 904 PWs) bands (ev): -1.1731 -1.1731 5.5070 5.5070 8.7694 8.7694 10.7782 10.7782 13.0709 13.0709 15.4124 15.4124 15.6001 15.6001 18.0762 18.0762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0331-0.1195 ( 897 PWs) bands (ev): -1.7416 -1.7416 3.8518 3.8518 9.2410 9.2410 12.5807 12.5807 13.1440 13.1440 14.9876 14.9876 16.8232 16.8232 19.2376 19.2376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0331 0.0123 ( 894 PWs) bands (ev): -1.9066 -1.9066 2.5557 2.5557 9.8573 9.8573 12.4763 12.4763 13.0319 13.0319 16.9892 16.9892 17.9292 17.9292 18.6462 18.6462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1168 0.2437 ( 892 PWs) bands (ev): -1.0763 -1.0763 1.1918 1.1918 10.6561 10.6561 11.8724 11.8724 13.2158 13.2158 16.1130 16.1130 17.4920 17.4920 18.3859 18.3859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1168 0.3755 ( 898 PWs) bands (ev): -0.1318 -0.1318 0.9685 0.9685 11.2890 11.2890 12.1140 12.1140 13.9444 13.9444 14.5880 14.5880 15.4840 15.4840 15.8654 15.8654 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9651 0.9651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1168 0.5072 ( 901 PWs) bands (ev): 1.1423 1.1423 1.2045 1.2045 10.8332 10.8332 11.1212 11.1212 13.0009 13.0009 13.6902 13.6902 15.6730 15.6730 16.3189 16.3189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1168 0.6389 ( 906 PWs) bands (ev): 1.7114 1.7114 2.9191 2.9191 8.2396 8.2396 10.0657 10.0657 12.7107 12.7107 13.4924 13.4924 16.7442 16.7442 18.3370 18.3370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1168 0.7707 ( 911 PWs) bands (ev): 2.6686 2.6686 4.9392 4.9392 5.7988 5.7988 8.8653 8.8653 12.6325 12.6325 13.9542 13.9542 17.0066 17.0066 18.1561 18.1561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1168 0.9024 ( 909 PWs) bands (ev): 3.4692 3.4692 4.0599 4.0599 7.4111 7.4111 7.9236 7.9236 12.5824 12.5824 13.4044 13.4044 16.0639 16.0639 17.2001 17.2001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1168-0.5467 ( 906 PWs) bands (ev): 1.6793 1.6793 5.7164 5.7164 7.2727 7.2727 9.8537 9.8537 10.8053 10.8053 13.3603 13.3603 15.9016 15.9016 17.2648 17.2648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1168-0.4149 ( 901 PWs) bands (ev): 0.2289 0.2289 6.8381 6.8381 7.8262 7.8262 8.2487 8.2487 12.1046 12.1046 14.4290 14.4290 15.5752 15.5752 18.0512 18.0512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1168-0.2832 ( 903 PWs) bands (ev): -0.8341 -0.8341 5.8957 5.8957 7.1671 7.1671 10.2218 10.2218 12.0655 12.0655 16.3590 16.3590 17.0499 17.0499 17.7016 17.7016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1168-0.1515 ( 898 PWs) bands (ev): -1.4997 -1.4997 4.1978 4.1978 7.5803 7.5803 11.6306 11.6306 12.7347 12.7347 16.2125 16.2125 17.8308 17.8308 19.4900 19.4900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1168-0.0197 ( 895 PWs) bands (ev): -1.7628 -1.7628 2.8168 2.8168 8.3844 8.3844 11.4556 11.4556 13.8663 13.8663 16.7796 16.7796 19.5211 19.5211 19.6280 19.6280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1168 0.1120 ( 899 PWs) bands (ev): -1.6213 -1.6213 1.8100 1.8100 9.4846 9.4846 11.5475 11.5475 13.3881 13.3881 17.5990 17.5990 19.4067 19.4068 19.9613 19.9613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2005 0.3435 ( 899 PWs) bands (ev): -0.0979 -0.0979 1.1269 1.1269 10.8647 10.8647 10.9179 10.9179 13.0942 13.0942 15.5562 15.5562 16.1123 16.1123 17.1824 17.1824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2005 0.4752 ( 901 PWs) bands (ev): 1.1423 1.1423 1.2045 1.2045 10.8330 10.8330 11.1215 11.1215 13.0004 13.0004 13.6906 13.6906 15.6736 15.6736 16.3182 16.3182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2005 0.6069 ( 906 PWs) bands (ev): 1.6773 1.6773 2.7635 2.7635 9.0950 9.0950 9.1895 9.1895 13.5654 13.5654 14.5139 14.5139 16.0573 16.0573 16.9143 16.9143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2005 0.7387 ( 910 PWs) bands (ev): 2.5398 2.5398 4.7329 4.7329 6.6053 6.6053 7.7450 7.7450 13.9514 13.9514 15.3933 15.3933 16.7490 16.7490 17.7492 17.7492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2005 0.8704 ( 910 PWs) bands (ev): 3.7497 3.7497 4.3367 4.3367 6.5968 6.5968 7.1341 7.1341 13.6413 13.6413 14.4803 14.4803 16.5078 16.5078 17.3461 17.3461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2005 1.0021 ( 910 PWs) bands (ev): 2.3825 2.3825 5.3334 5.3334 5.9614 5.9614 9.5589 9.5589 11.4372 11.4372 13.6096 13.6096 16.0424 16.0424 18.4549 18.4549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2005-0.4469 ( 902 PWs) bands (ev): 0.8438 0.8438 5.4319 5.4319 7.4375 7.4375 8.8565 8.8565 11.2773 11.2773 13.9406 13.9406 16.5874 16.5874 18.8204 18.8204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9850 0.9850 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2005-0.3152 ( 900 PWs) bands (ev): -0.3126 -0.3126 5.3967 5.3967 6.6968 6.6968 9.7795 9.7795 10.7938 10.7938 16.7298 16.7298 17.6557 17.6557 18.7900 18.7900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2005-0.1835 ( 902 PWs) bands (ev): -1.0743 -1.0743 4.6709 4.6709 5.9787 5.9787 10.1765 10.1765 12.3805 12.3805 18.0693 18.0693 19.0656 19.0656 19.8142 19.8142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2005-0.0517 ( 900 PWs) bands (ev): -1.4349 -1.4349 3.2473 3.2473 6.6881 6.6881 9.8821 9.8821 14.8148 14.8148 17.3485 17.3485 20.1138 20.1138 20.9641 20.9641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2005 0.0800 ( 907 PWs) bands (ev): -1.3917 -1.3917 2.1554 2.1554 7.8058 7.8058 9.9162 9.9162 15.1666 15.1666 18.2659 18.2659 19.8895 19.8896 20.1756 20.1756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2005 0.2117 ( 898 PWs) bands (ev): -0.9448 -0.9448 1.4450 1.4450 9.2579 9.2579 10.2766 10.2766 14.3863 14.3863 16.7296 16.7296 18.4966 18.4966 19.4385 19.4385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2841 0.4432 ( 904 PWs) bands (ev): 1.2597 1.2597 1.4472 1.4472 10.0417 10.0417 10.2763 10.2763 11.5281 11.5281 14.1498 14.1498 17.2098 17.2098 18.2168 18.2168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2841 0.5749 ( 910 PWs) bands (ev): 1.8233 1.8233 2.7849 2.7849 8.3031 8.3031 9.8682 9.8682 12.5163 12.5163 13.9981 13.9981 17.1361 17.1361 17.8115 17.8115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2841 0.7067 ( 913 PWs) bands (ev): 2.5885 2.5885 4.6663 4.6663 6.7244 6.7244 7.5827 7.5827 13.6077 13.6077 16.1921 16.1921 16.6741 16.6741 17.6683 17.6684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2841 0.8384 ( 911 PWs) bands (ev): 3.7176 3.7176 5.2515 5.2515 5.4931 5.4931 6.9461 6.9461 13.8524 13.8524 15.2247 15.2247 16.5461 16.5461 17.5089 17.5089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2841 0.9701 ( 908 PWs) bands (ev): 3.2573 3.2573 4.5172 4.5172 5.3965 5.3965 9.2832 9.2832 12.2288 12.2288 12.9880 12.9880 17.3040 17.3040 18.7027 18.7027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2841 1.1019 ( 904 PWs) bands (ev): 1.6360 1.6360 4.0963 4.0963 7.2203 7.2203 9.6770 9.6770 10.3892 10.3892 13.4242 13.4242 18.0587 18.0587 19.4360 19.4361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2841-0.3472 ( 904 PWs) bands (ev): 0.3886 0.3886 4.0048 4.0048 7.4240 7.4240 9.3936 9.3936 9.6811 9.6811 16.3112 16.3112 18.9678 18.9678 19.6613 19.6613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2841-0.2155 ( 900 PWs) bands (ev): -0.4678 -0.4678 4.2464 4.2464 5.5763 5.5763 8.8234 8.8234 12.0639 12.0639 19.3287 19.3287 19.6656 19.6656 20.5813 20.5813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2841-0.0837 ( 906 PWs) bands (ev): -0.9253 -0.9253 3.8030 3.8030 5.1398 5.1398 8.4228 8.4228 14.8001 14.8001 18.7723 18.7723 20.8911 20.8911 21.9611 21.9611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2841 0.0480 ( 913 PWs) bands (ev): -0.9801 -0.9801 2.6713 2.6713 6.1447 6.1447 8.3737 8.3737 16.7021 16.7021 17.8541 17.8541 20.3988 20.3988 22.2083 22.2095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2841 0.1797 ( 903 PWs) bands (ev): -0.6317 -0.6317 1.8757 1.8757 7.5643 7.5643 8.6799 8.6799 14.9070 14.9070 17.7046 17.7046 20.5351 20.5351 20.7009 20.7009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2841 0.3115 ( 905 PWs) bands (ev): 0.1170 0.1170 1.4650 1.4650 9.3054 9.3054 9.3291 9.3291 12.5556 12.5556 17.2306 17.2306 17.3027 17.3027 19.2370 19.2371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3678 0.5429 ( 907 PWs) bands (ev): 2.1492 2.1492 2.9810 2.9810 7.5397 7.5397 9.6611 9.6611 11.8379 11.8379 12.8796 12.8796 18.4052 18.4052 19.4925 19.4925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3678 0.6747 ( 908 PWs) bands (ev): 2.8140 2.8140 4.7593 4.7593 5.8604 5.8604 8.6211 8.6211 12.2374 12.2374 14.9311 14.9311 16.3337 16.3337 18.6423 18.6423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3678 0.8064 ( 911 PWs) bands (ev): 3.7936 3.7936 4.5670 4.5670 6.3352 6.3352 6.9535 6.9535 13.0773 13.0773 15.0423 15.0423 16.4222 16.4222 17.6950 17.6950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3678 0.9381 ( 904 PWs) bands (ev): 3.4671 3.4671 4.2928 4.2928 5.4064 5.4064 9.1085 9.1085 11.9534 11.9534 13.5794 13.5794 16.8483 16.8483 18.9287 18.9288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3678 1.0699 ( 900 PWs) bands (ev): 2.5995 2.5995 2.9104 2.9104 7.1738 7.1738 9.4808 9.4808 10.7180 10.7180 13.1455 13.1455 19.1472 19.1472 19.4667 19.4667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3678 1.2016 ( 906 PWs) bands (ev): 1.2643 1.2643 2.7269 2.7269 8.3398 8.3398 8.4444 8.4444 9.4522 9.4522 16.0300 16.0300 19.9158 19.9158 20.6873 20.6874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3678-0.2475 ( 901 PWs) bands (ev): 0.3150 0.3150 2.9248 2.9248 6.3991 6.3991 7.6175 7.6175 11.8753 11.8753 19.3723 19.3724 20.1184 20.1184 21.8410 21.8410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3678-0.1157 ( 906 PWs) bands (ev): -0.2383 -0.2383 3.4594 3.4594 4.8133 4.8133 7.1146 7.1146 14.6301 14.6301 19.6715 19.6715 22.3111 22.3111 22.4260 22.4260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3678 0.0160 ( 915 PWs) bands (ev): -0.3906 -0.3906 3.3103 3.3103 4.6671 4.6671 6.9747 6.9747 17.4391 17.4391 17.4966 17.4966 21.8882 21.8882 22.6821 22.6821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3678 0.1477 ( 904 PWs) bands (ev): -0.1406 -0.1406 2.4772 2.4772 5.9657 5.9657 7.2036 7.2036 14.6999 14.6999 19.3396 19.3396 21.8691 21.8691 22.2700 22.2700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3678 0.2795 ( 900 PWs) bands (ev): 0.5095 0.5095 1.9809 1.9809 7.6763 7.6763 7.7918 7.7918 12.0487 12.0487 18.5529 18.5529 19.4090 19.4090 21.2894 21.2894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3678 0.4112 ( 905 PWs) bands (ev): 1.5537 1.5537 1.8698 1.8698 8.6866 8.6866 9.4053 9.4053 10.0048 10.0048 15.2718 15.2718 19.2221 19.2221 20.2402 20.2402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4514 0.6427 ( 905 PWs) bands (ev): 3.2108 3.2108 4.9334 4.9334 5.2518 5.2518 9.2328 9.2328 11.3346 11.3346 13.3975 13.3975 15.8112 15.8112 19.5556 19.5556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4927 0.4927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4514 0.7744 ( 911 PWs) bands (ev): 3.5363 3.5363 4.3231 4.3231 7.0490 7.0490 7.5950 7.5950 12.0109 12.0109 13.9258 13.9258 16.2715 16.2715 17.8421 17.8421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4514 0.9061 ( 908 PWs) bands (ev): 2.5568 2.5568 5.3942 5.3942 5.7079 5.7079 9.0222 9.0222 11.3678 11.3678 14.6693 14.6693 15.3876 15.3876 19.0798 19.0798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0777 0.0777 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4514 1.0379 ( 912 PWs) bands (ev): 1.8909 1.8909 3.7235 3.7235 7.2991 7.2991 8.7381 8.7381 11.7679 11.7679 13.1625 13.1625 17.6796 17.6796 19.9589 19.9589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4514 1.1696 ( 911 PWs) bands (ev): 1.6109 1.6109 2.3050 2.3050 7.5279 7.5279 9.1852 9.1852 9.7619 9.7619 15.8926 15.8926 20.0477 20.0477 21.0568 21.0568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4514 1.3013 ( 910 PWs) bands (ev): 1.2651 1.2651 1.7221 1.7221 6.5816 6.5816 7.4396 7.4396 11.8396 11.8396 19.1794 19.1794 20.8115 20.8115 21.9195 21.9195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4514-0.1477 ( 907 PWs) bands (ev): 0.6173 0.6173 2.2188 2.2188 5.7209 5.7209 5.9785 5.9785 14.5442 14.5442 20.1587 20.1587 22.4708 22.4708 22.9650 22.9650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4514-0.0160 ( 914 PWs) bands (ev): 0.3681 0.3681 3.0510 3.0510 4.4205 4.4205 5.7451 5.7451 17.2726 17.2726 17.6824 17.6824 22.9867 22.9867 24.1711 24.1711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4514 0.1157 ( 911 PWs) bands (ev): 0.5199 0.5199 3.2004 3.2004 4.5670 4.5670 5.8876 5.8876 14.4650 14.4650 20.2854 20.2854 23.0156 23.0156 23.4833 23.4833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4514 0.2475 ( 904 PWs) bands (ev): 1.0714 1.0714 2.6673 2.6673 6.1557 6.1557 6.4023 6.4023 11.6619 11.6619 19.9974 19.9974 21.4881 21.4881 22.4108 22.4108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4514 0.3792 ( 909 PWs) bands (ev): 2.0168 2.0168 2.4695 2.4695 7.2688 7.2688 8.1094 8.1094 9.2063 9.2063 16.6605 16.6605 20.9429 20.9430 21.0162 21.0163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4514 0.5109 ( 911 PWs) bands (ev): 2.6533 2.6533 3.3445 3.3445 6.9309 6.9309 8.4443 8.4443 10.5059 10.5059 13.6577 13.6577 18.3436 18.3436 20.1726 20.1726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4688-0.4544 ( 906 PWs) bands (ev): 2.9552 2.9552 4.7527 4.7527 7.3639 7.3639 8.7067 8.7067 10.9459 10.9459 13.2973 13.2973 14.8020 14.8020 18.9457 18.9458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4688-0.3227 ( 911 PWs) bands (ev): 1.8153 1.8153 5.9559 5.9559 6.8464 6.8464 8.9912 8.9912 10.9386 10.9386 13.7731 13.7731 16.2284 16.2284 18.0092 18.0092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4688-0.1910 ( 912 PWs) bands (ev): 1.0459 1.0459 4.9807 4.9807 7.5906 7.5906 8.1525 8.1525 12.5098 12.5098 13.7854 13.7854 16.1652 16.1652 19.4765 19.4765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4688-0.0592 ( 917 PWs) bands (ev): 0.6677 0.6677 3.4860 3.4860 6.7968 6.7968 9.5442 9.5442 10.8901 10.8901 15.8660 15.8660 18.7864 18.7864 20.3716 20.3716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4688 0.0725 ( 910 PWs) bands (ev): 0.6853 0.6853 2.3578 2.3578 5.7447 5.7447 8.6506 8.6506 11.9665 11.9665 19.0466 19.0466 20.7143 20.7143 21.8874 21.8874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4688 0.2042 ( 914 PWs) bands (ev): 1.0976 1.0976 1.6163 1.6163 5.0443 5.0443 6.8508 6.8508 14.5906 14.5906 20.5215 20.5215 22.2267 22.2267 22.6020 22.6020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4688-1.2448 ( 918 PWs) bands (ev): 1.2708 1.2708 1.8959 1.8959 4.7169 4.7169 5.4110 5.4110 17.1984 17.1984 17.8272 17.8272 23.5084 23.5084 23.8866 23.8866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4688-1.1131 ( 915 PWs) bands (ev): 1.3250 1.3250 3.0273 3.0273 4.4022 4.4022 4.7688 4.7688 14.3431 14.3431 20.5640 20.5640 23.7925 23.7925 24.2442 24.2442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4688-0.9814 ( 906 PWs) bands (ev): 1.7784 1.7784 3.4747 3.4747 4.8413 4.8413 5.1991 5.1991 11.4261 11.4261 21.4661 21.4661 22.2841 22.2841 23.1198 23.1198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4688-0.8496 ( 909 PWs) bands (ev): 2.6254 2.6254 3.2385 3.2385 5.9980 5.9980 6.7048 6.7048 8.8283 8.8283 18.1618 18.1618 20.6471 20.6471 21.6244 21.6245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4688-0.7179 ( 906 PWs) bands (ev): 3.3310 3.3310 3.8528 3.8528 6.4864 6.4864 7.1620 7.1620 9.0341 9.0341 15.0366 15.0366 18.1115 18.1115 20.2193 20.2193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4688-0.5862 ( 908 PWs) bands (ev): 3.7450 3.7450 4.6190 4.6190 5.4894 5.4894 8.5052 8.5052 11.3288 11.3288 12.6046 12.6046 15.4629 15.4629 19.4723 19.4723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5977 0.5977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3852-0.3547 ( 915 PWs) bands (ev): 1.2505 1.2505 6.5331 6.5331 8.1099 8.1099 9.0453 9.0453 10.5542 10.5542 12.9132 12.9132 16.3377 16.3377 17.8760 17.8761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3852-0.2230 ( 911 PWs) bands (ev): 0.3795 0.3795 6.2561 6.2561 7.7820 7.7820 8.1053 8.1053 12.6913 12.6913 14.8800 14.8800 15.1787 15.1787 18.5479 18.5480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3852-0.0912 ( 922 PWs) bands (ev): -0.0974 -0.0974 4.6921 4.6921 6.3665 6.3665 9.9411 9.9411 12.2819 12.2819 15.8021 15.8021 17.6025 17.6025 19.2644 19.2645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3852 0.0405 ( 915 PWs) bands (ev): -0.1759 -0.1759 3.4744 3.4744 5.2238 5.2238 10.0124 10.0124 12.2624 12.2624 18.7303 18.7303 19.9790 19.9790 20.7360 20.7360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3852 0.1722 ( 915 PWs) bands (ev): 0.1443 0.1443 2.6373 2.6373 4.4335 4.4335 8.1536 8.1536 14.7795 14.7795 20.6442 20.6442 21.3057 21.3057 22.4613 22.4614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3852 0.3040 ( 906 PWs) bands (ev): 0.8597 0.8597 2.1942 2.1942 4.0152 4.0152 6.6258 6.6258 17.2700 17.2700 18.0046 18.0046 22.7474 22.7474 23.8291 23.8291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3852-1.1451 ( 914 PWs) bands (ev): 1.9595 1.9595 2.1509 2.1509 3.9753 3.9753 5.4746 5.4746 14.3638 14.3638 20.6969 20.6969 23.6063 23.6064 24.2301 24.2302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3852-1.0134 ( 910 PWs) bands (ev): 2.5078 2.5078 3.3884 3.3884 4.3145 4.3145 4.7589 4.7589 11.3517 11.3517 21.9479 21.9479 22.7356 22.7356 23.6018 23.6019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2163 0.2163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3852-0.8816 ( 909 PWs) bands (ev): 3.2596 3.2596 4.1262 4.1262 5.0278 5.0278 5.4864 5.4864 8.6480 8.6480 19.5228 19.5228 20.5475 20.5475 21.2690 21.2691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3852-0.7499 ( 903 PWs) bands (ev): 4.1678 4.1678 4.3895 4.3895 6.0805 6.0805 6.2656 6.2656 7.6980 7.6980 16.4223 16.4223 18.1694 18.1694 19.6748 19.6748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3852-0.6182 ( 903 PWs) bands (ev): 4.0327 4.0327 4.7376 4.7376 5.9313 5.9313 7.4852 7.4852 10.1733 10.1733 13.6068 13.6068 15.4571 15.4571 18.8553 18.8553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3852-0.4864 ( 911 PWs) bands (ev): 2.5034 2.5034 5.4051 5.4051 7.7150 7.7150 8.8891 8.8891 10.8336 10.8336 13.1603 13.1603 13.4528 13.4528 18.4022 18.4022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3015-0.2550 ( 902 PWs) bands (ev): -0.1053 -0.1053 6.8930 6.8930 8.3283 8.3283 8.7397 8.7397 12.3217 12.3217 14.5222 14.5222 16.5444 16.5445 17.2644 17.2644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3015-0.1232 ( 911 PWs) bands (ev): -0.6812 -0.6812 5.2572 5.2572 6.8871 6.8871 10.4815 10.4815 13.7085 13.7085 15.3458 15.3458 16.9008 16.9008 17.9996 17.9996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3015 0.0085 ( 910 PWs) bands (ev): -0.8572 -0.8572 3.9536 3.9536 5.6726 5.6726 11.4765 11.4765 12.7506 12.7506 17.7667 17.7667 18.8671 18.8671 19.7743 19.7743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3015 0.1402 ( 910 PWs) bands (ev): -0.6319 -0.6319 3.0246 3.0246 4.7979 4.7979 9.6126 9.6126 15.1005 15.1005 19.4161 19.4161 21.0404 21.0404 21.4292 21.4292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3015 0.2720 ( 915 PWs) bands (ev): -0.0074 -0.0074 2.4862 2.4862 4.2902 4.2902 8.0116 8.0116 17.4667 17.4667 18.2083 18.2083 21.1727 21.1727 23.1386 23.1386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3015 0.4037 ( 915 PWs) bands (ev): 1.0107 1.0107 2.3458 2.3458 4.1589 4.1589 6.7701 6.7701 14.5314 14.5314 20.7606 20.7606 22.5329 22.5330 23.2848 23.2850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3015-1.0454 ( 912 PWs) bands (ev): 2.4089 2.4089 2.6050 2.6050 4.4060 4.4060 5.9106 5.9106 11.4420 11.4420 21.1321 21.1321 22.9676 22.9677 23.2460 23.2460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3015-0.9136 ( 909 PWs) bands (ev): 3.2595 3.2595 4.1262 4.1262 5.0278 5.0278 5.4865 5.4865 8.6480 8.6480 19.5229 19.5229 20.5475 20.5475 21.2689 21.2689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3015-0.7819 ( 904 PWs) bands (ev): 4.2914 4.2914 5.0904 5.0904 5.9964 5.9964 6.1797 6.1797 6.5986 6.5986 17.2219 17.2219 18.3586 18.3586 19.1398 19.1398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3015-0.6502 ( 905 PWs) bands (ev): 3.9259 3.9259 5.5768 5.5768 5.7541 5.7541 7.3238 7.3238 8.9477 8.9477 14.3927 14.3927 16.1352 16.1352 17.8358 17.8358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3015-0.5184 ( 908 PWs) bands (ev): 2.2224 2.2224 6.2362 6.2362 7.4699 7.4699 8.7771 8.7771 11.1303 11.1303 12.4623 12.4623 13.8586 13.8586 17.2402 17.2402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3015-0.3867 ( 914 PWs) bands (ev): 0.8659 0.8659 7.2697 7.2697 8.6872 8.6872 9.2174 9.2174 10.4765 10.4765 12.9109 12.9109 15.0696 15.0696 17.0526 17.0526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2178-0.1552 ( 905 PWs) bands (ev): -1.0817 -1.0817 5.1805 5.1805 8.3062 8.3062 11.1579 11.1579 13.9183 13.9183 15.3988 15.3988 15.8616 15.8616 17.8244 17.8244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2178-0.0235 ( 906 PWs) bands (ev): -1.3557 -1.3557 3.7913 3.7913 7.0738 7.0738 12.7818 12.7818 13.6170 13.6170 16.1550 16.1550 17.3094 17.3094 19.7082 19.7082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2178 0.1083 ( 903 PWs) bands (ev): -1.2270 -1.2270 2.7734 2.7734 6.1309 6.1309 11.2011 11.2011 15.4831 15.4831 17.4664 17.4664 20.0054 20.0054 20.1403 20.1403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2178 0.2400 ( 906 PWs) bands (ev): -0.6966 -0.6966 2.1426 2.1426 5.5396 5.5396 9.5483 9.5483 17.6201 17.6201 18.2403 18.2403 19.2889 19.2889 21.6720 21.6722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2178 0.3717 ( 916 PWs) bands (ev): 0.2315 0.2315 1.9068 1.9068 5.3184 5.3184 8.2317 8.2317 14.8332 14.8332 20.2128 20.2128 20.9370 20.9370 21.7647 21.7648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2178 0.5035 ( 914 PWs) bands (ev): 1.5491 1.5491 2.0685 2.0685 5.4726 5.4726 7.2802 7.2802 11.6957 11.6957 19.8161 19.8161 21.9039 21.9039 22.7233 22.7233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2178-0.9456 ( 909 PWs) bands (ev): 2.6254 2.6254 3.2384 3.2384 5.9980 5.9980 6.7049 6.7049 8.8282 8.8282 18.1618 18.1618 20.6471 20.6471 21.6242 21.6242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2178-0.8139 ( 897 PWs) bands (ev): 3.5676 3.5676 5.1736 5.1736 6.2270 6.2270 6.6654 6.6654 6.9118 6.9118 16.7618 16.7618 17.7279 17.7279 20.0181 20.0181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2178-0.6822 ( 905 PWs) bands (ev): 3.9208 3.9208 4.9303 4.9303 6.6225 6.6225 7.8968 7.8968 8.0906 8.0906 14.7225 14.7225 15.7600 15.7600 18.1159 18.1159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2178-0.5504 ( 912 PWs) bands (ev): 2.1193 2.1193 6.5829 6.5829 7.2298 7.2298 9.3400 9.3400 10.4610 10.4610 12.3845 12.3845 14.7389 14.7389 16.2311 16.2311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2178-0.4187 ( 907 PWs) bands (ev): 0.6635 0.6635 8.1554 8.1554 8.4969 8.4969 8.8388 8.8388 11.3458 11.3458 13.6447 13.6447 13.9800 13.9800 15.5013 15.5013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2994 0.2994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2178-0.2870 ( 905 PWs) bands (ev): -0.4069 -0.4069 6.9025 6.9025 9.3821 9.3821 9.6022 9.6022 11.7241 11.7241 14.5424 14.5424 15.8778 15.8778 17.0175 17.0175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1342-0.0555 ( 896 PWs) bands (ev): -1.6697 -1.6697 3.6587 3.6587 8.6860 8.6860 13.3824 13.3824 14.3143 14.3143 15.0398 15.0398 16.3294 16.3294 18.3456 18.3456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1342 0.0763 ( 898 PWs) bands (ev): -1.6386 -1.6386 2.5474 2.5474 7.7376 7.7376 12.8286 12.8286 14.9603 14.9603 16.2549 16.2549 18.5028 18.5028 19.0359 19.0360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1342 0.2080 ( 905 PWs) bands (ev): -1.2040 -1.2040 1.8217 1.8217 7.0877 7.0877 11.1964 11.1964 16.4019 16.4019 17.4941 17.4941 18.7847 18.7847 20.9311 20.9312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1342 0.3397 ( 907 PWs) bands (ev): -0.3693 -0.3693 1.4899 1.4899 6.7866 6.7866 9.8309 9.8309 15.2112 15.2112 18.2862 18.2862 19.2636 19.2636 20.3935 20.3935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1342 0.4715 ( 915 PWs) bands (ev): 0.8591 0.8591 1.5552 1.5552 6.8487 6.8487 8.8035 8.8035 12.1071 12.1071 18.4172 18.4172 19.9604 19.9604 20.6286 20.6286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1342 0.6032 ( 909 PWs) bands (ev): 2.0168 2.0168 2.4695 2.4695 7.2689 7.2689 8.1095 8.1095 9.2062 9.2062 16.6605 16.6605 20.9429 20.9429 21.0156 21.0156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1342-0.8459 ( 905 PWs) bands (ev): 2.8683 2.8683 4.4245 4.4245 6.4705 6.4705 7.9215 7.9215 8.0666 8.0666 15.2239 15.2239 18.0646 18.0647 20.3812 20.3812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1342-0.7141 ( 904 PWs) bands (ev): 3.9585 3.9585 4.2726 4.2726 6.7847 6.7847 8.0545 8.0545 9.0841 9.0841 14.1447 14.1447 15.1639 15.1639 19.1232 19.1232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1342-0.5824 ( 909 PWs) bands (ev): 2.1957 2.1957 5.7215 5.7215 8.3298 8.3298 9.5364 9.5364 10.0459 10.0459 12.5781 12.5781 13.8048 13.8048 17.4673 17.4673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1342-0.4507 ( 912 PWs) bands (ev): 0.6441 0.6441 7.6303 7.6303 8.9488 8.9488 9.2352 9.2352 11.5356 11.5356 12.9033 12.9033 14.3213 14.3213 15.4845 15.4845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1342-0.3189 ( 906 PWs) bands (ev): -0.5241 -0.5241 6.9513 6.9513 9.6167 9.6167 10.3623 10.3623 11.6664 11.6664 14.0438 14.0438 15.9044 15.9044 16.0798 16.0798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1342-0.1872 ( 905 PWs) bands (ev): -1.2974 -1.2974 5.1395 5.1395 9.7312 9.7312 11.8693 11.8693 12.9848 12.9848 13.9570 13.9570 17.0523 17.0523 17.9949 17.9950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0505 0.0443 ( 894 PWs) bands (ev): -1.8653 -1.8653 2.4675 2.4675 9.3597 9.3597 13.1024 13.1024 13.9144 13.9144 16.2516 16.2516 17.9629 17.9629 18.1888 18.1888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0505 0.1760 ( 894 PWs) bands (ev): -1.5278 -1.5278 1.6467 1.6467 8.7548 8.7548 12.7737 12.7737 14.3570 14.3570 16.1088 16.1088 19.3435 19.3435 20.7947 20.7951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0505 0.3077 ( 903 PWs) bands (ev): -0.7885 -0.7885 1.2187 1.2187 8.4088 8.4088 11.4905 11.4905 15.3361 15.3361 16.1730 16.1730 17.7697 17.7697 19.2101 19.2101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0505 0.4395 ( 910 PWs) bands (ev): 0.3473 0.3473 1.1877 1.1877 8.3878 8.3878 10.4254 10.4254 12.6649 12.6649 17.1096 17.1096 17.8637 17.8637 18.4302 18.4302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0505 0.5712 ( 905 PWs) bands (ev): 1.5537 1.5537 1.8698 1.8698 8.6866 8.6866 9.4055 9.4055 10.0046 10.0046 15.2717 15.2717 19.2214 19.2214 20.2411 20.2411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0505 0.7029 ( 903 PWs) bands (ev): 2.3126 2.3126 3.7574 3.7574 6.8985 6.8985 9.2688 9.2688 9.4595 9.4595 13.8091 13.8091 18.5387 18.5387 20.1558 20.1558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0505-0.7461 ( 906 PWs) bands (ev): 3.4424 3.4424 4.4765 4.4765 6.0776 6.0776 9.3647 9.3647 10.0528 10.0528 12.8728 12.8728 15.6388 15.6388 19.5049 19.5049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0505-0.6144 ( 909 PWs) bands (ev): 2.4512 2.4512 4.9957 4.9957 8.5553 8.5553 9.6940 9.6940 10.3505 10.3505 12.1866 12.1866 13.8711 13.8711 18.5554 18.5554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0505-0.4827 ( 905 PWs) bands (ev): 0.8076 0.8076 6.8492 6.8492 9.2327 9.2327 10.0385 10.0385 10.7133 10.7133 12.0895 12.0895 14.8630 14.8630 17.2169 17.2169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0505-0.3509 ( 907 PWs) bands (ev): -0.4568 -0.4568 7.1328 7.1328 9.0003 9.0003 10.2352 10.2352 11.6760 11.6760 14.7169 14.7169 15.2434 15.2434 16.9775 16.9775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0505-0.2192 ( 902 PWs) bands (ev): -1.3278 -1.3278 5.2435 5.2435 10.0945 10.0945 11.4583 11.4583 12.9509 12.9509 13.9340 13.9340 16.2002 16.2002 18.4455 18.4455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0505-0.0875 ( 901 PWs) bands (ev): -1.7984 -1.7984 3.6723 3.6723 9.9722 9.9722 12.3834 12.3834 14.0135 14.0135 15.1581 15.1581 16.3950 16.3950 17.9068 17.9068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0442-0.1920 ( 900 PWs) bands (ev): -0.2103 -0.2103 -0.2093 -0.2093 11.3948 11.3948 11.3957 11.3957 14.2014 14.2014 14.2023 14.2023 19.9720 19.9720 19.9720 19.9720 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0115 0.0115 0.0108 0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0442-0.0603 ( 894 PWs) bands (ev): -0.5937 -0.5937 0.5725 0.5725 11.1110 11.1110 11.3534 11.3534 13.6386 13.6386 15.5647 15.5647 17.4409 17.4410 18.2901 18.2901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1956 0.1956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0442 0.0715 ( 900 PWs) bands (ev): -0.5761 -0.5761 1.7466 1.7466 10.4323 10.4323 11.3839 11.3839 12.9813 12.9813 15.3155 15.3155 16.2278 16.2278 17.7381 17.7381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0252 0.0252 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0442 0.2032 ( 901 PWs) bands (ev): -0.1573 -0.1573 3.3009 3.3009 9.7396 9.7396 10.5055 10.5055 11.5948 11.5948 14.6126 14.6126 16.1809 16.1809 19.3204 19.3204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0442 0.3349 ( 905 PWs) bands (ev): 0.6592 0.6592 5.2063 5.2063 7.7410 7.7410 9.6386 9.6386 11.4432 11.4432 13.8603 13.8603 16.8536 16.8536 17.9017 17.9017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0442 0.4667 ( 901 PWs) bands (ev): 1.8653 1.8653 5.4076 5.4076 7.4951 7.4951 9.6129 9.6129 10.7988 10.7988 13.0325 13.0325 15.2943 15.2943 17.8871 17.8871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0442-0.9824 ( 894 PWs) bands (ev): 3.3075 3.3075 3.6159 3.6159 9.4565 9.4565 9.8948 9.8948 9.9469 9.9469 11.3055 11.3055 16.1293 16.1293 16.4715 16.4715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8915 0.8915 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0395-0.0923 ( 896 PWs) bands (ev): -0.5362 -0.5362 0.5037 0.5037 10.4324 10.4324 12.1293 12.1293 14.4570 14.4570 14.6365 14.6365 17.5151 17.5151 18.1958 18.1958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0395 0.0395 ( 901 PWs) bands (ev): -0.6160 -0.6160 1.5832 1.5832 10.9122 10.9122 12.5373 12.5373 13.5796 13.5796 14.7905 14.7905 15.5285 15.5285 16.2722 16.2722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0395 0.1712 ( 902 PWs) bands (ev): -0.2945 -0.2945 3.0457 3.0457 10.5994 10.5994 11.5618 11.5618 12.3312 12.3312 14.3928 14.3928 14.8089 14.8089 17.8600 17.8600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0395 0.3029 ( 908 PWs) bands (ev): 0.4257 0.4257 4.8702 4.8702 8.4508 8.4508 10.4683 10.4683 11.5875 11.5875 14.8217 14.8217 15.7674 15.7675 17.7539 17.7539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0395 0.4347 ( 906 PWs) bands (ev): 1.5381 1.5381 6.0589 6.0589 7.0920 7.0920 9.4162 9.4162 11.4323 11.4323 13.7911 13.7911 16.5308 16.5308 16.6972 16.6972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0395 0.5664 ( 899 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9.6908 15.7270 15.7270 15.7733 15.7733 21.2672 21.2672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1231-0.6512 ( 901 PWs) bands (ev): 0.6597 0.6597 4.3154 4.3154 6.6679 6.6679 8.8280 8.8280 9.3385 9.3385 17.0295 17.0295 18.9394 18.9394 20.5183 20.5183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1231-0.5194 ( 903 PWs) bands (ev): 0.0481 0.0481 2.6043 2.6043 7.1761 7.1761 8.3289 8.3289 12.0786 12.0786 18.6604 18.6604 19.0612 19.0612 21.4952 21.4952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1231-0.3877 ( 900 PWs) bands (ev): -0.1641 -0.1641 1.2501 1.2501 8.0683 8.0683 8.1407 8.1407 14.9554 14.9554 17.9630 17.9630 20.0535 20.0535 20.5601 20.5601 occupation numbers 1.0000 1.0000 1.0000 1.0000 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9.9293 12.6922 12.6922 16.3402 16.3402 18.7077 18.7077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2068 0.7659 ( 907 PWs) bands (ev): 2.4269 2.4269 5.0151 5.0151 6.5282 6.5282 7.4624 7.4624 8.5684 8.5684 15.3627 15.3627 17.3195 17.3195 21.0989 21.0989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2068-0.6832 ( 902 PWs) bands (ev): 1.3309 1.3309 4.7950 4.7950 5.5280 5.5280 7.5820 7.5820 8.9890 8.9890 18.4935 18.4935 18.6511 18.6511 22.1584 22.1585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2068-0.5514 ( 904 PWs) bands (ev): 0.6244 0.6244 3.2802 3.2802 5.6669 5.6669 6.9438 6.9438 11.7056 11.7056 20.1042 20.1042 21.1012 21.1012 21.8709 21.8709 occupation numbers 1.0000 1.0000 1.0000 1.0000 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11.3248 11.3248 13.7858 13.7858 14.3629 14.3629 18.2593 18.2593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6662 0.6662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2905 0.6022 ( 910 PWs) bands (ev): 4.1063 4.1063 4.6283 4.6283 4.9790 4.9790 8.8402 8.8402 10.8769 10.8769 12.5284 12.5284 16.1984 16.1984 18.7548 18.7548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2905 0.7339 ( 904 PWs) bands (ev): 3.3456 3.3456 3.8602 3.8602 6.4572 6.4572 7.5797 7.5797 8.4632 8.4632 15.1180 15.1180 18.4921 18.4921 19.9115 19.9115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2905 0.8656 ( 909 PWs) bands (ev): 2.1617 2.1617 3.8054 3.8054 6.1823 6.1823 6.4758 6.4758 8.8360 8.8360 18.2797 18.2797 20.0996 20.0996 22.1492 22.1493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2905-0.5834 ( 906 PWs) bands (ev): 1.3614 1.3614 3.8460 3.8460 4.5959 4.5959 5.7281 5.7281 11.4795 11.4795 21.4878 21.4878 21.7000 21.7000 22.6597 22.6597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2905-0.4517 ( 912 PWs) bands (ev): 0.9562 0.9562 2.6179 2.6179 5.0244 5.0244 5.3458 5.3458 14.4280 14.4280 20.4418 20.4418 23.1512 23.1512 23.6222 23.6222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2905-0.3200 ( 912 PWs) bands (ev): 0.9505 0.9505 1.4878 1.4878 5.3400 5.3400 6.1181 6.1181 17.3254 17.3254 17.8154 17.8154 22.5486 22.5486 22.8332 22.8332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2905-0.1882 ( 910 PWs) bands (ev): 0.7297 0.7297 1.3445 1.3445 5.7107 5.7107 7.6007 7.6007 14.7497 14.7497 20.1081 20.1081 21.2977 21.2977 21.7759 21.7760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2905-0.0565 ( 915 PWs) bands (ev): 0.3632 0.3632 2.1340 2.1340 6.4489 6.4489 9.4260 9.4260 12.1983 12.1983 18.3740 18.3740 19.7067 19.7067 20.8242 20.8243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2905 0.0752 ( 913 PWs) bands (ev): 0.3934 0.3934 3.3100 3.3100 7.5228 7.5228 9.8379 9.8379 11.6686 11.6686 15.2396 15.2396 18.3571 18.3571 19.9260 19.9260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3741 0.3067 ( 908 PWs) bands (ev): 2.0350 2.0350 5.6225 5.6225 6.9382 6.9382 8.8039 8.8039 10.9755 10.9755 13.5894 13.5894 15.4860 15.4860 18.7040 18.7040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3741 0.4384 ( 905 PWs) bands (ev): 3.1086 3.1086 4.3787 4.3787 7.9045 7.9045 8.7328 8.7328 10.5366 10.5366 12.7809 12.7809 15.4373 15.4373 18.5898 18.5898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3741 0.5702 ( 911 PWs) bands (ev): 3.3380 3.3380 4.7153 4.7153 6.0404 6.0404 8.2195 8.2195 11.6253 11.6253 12.8839 12.8839 14.7383 14.7383 20.1334 20.1334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3741 0.7019 ( 910 PWs) bands (ev): 2.8424 2.8424 4.3725 4.3725 6.5484 6.5484 6.8217 6.8217 9.6466 9.6466 14.9617 14.9617 17.4169 17.4169 20.7854 20.7854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3741 0.8336 ( 910 PWs) bands (ev): 2.7050 2.7050 3.1030 3.1030 5.5902 5.5902 7.2734 7.2734 8.8687 8.8687 18.0415 18.0415 20.3995 20.3995 21.7449 21.7449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3741 0.9654 ( 909 PWs) bands (ev): 2.2086 2.2086 2.9366 2.9366 4.7426 4.7426 5.3386 5.3386 11.4135 11.4135 21.3286 21.3286 22.8558 22.8558 23.3650 23.3651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3741-0.4837 ( 912 PWs) bands (ev): 1.7067 1.7067 3.2672 3.2672 4.0348 4.0348 4.2653 4.2653 14.2930 14.2930 20.6202 20.6202 24.2690 24.2691 24.5624 24.5624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3741-0.3520 ( 915 PWs) bands (ev): 1.6037 1.6037 2.3384 2.3384 4.1671 4.1671 4.7540 4.7540 17.1057 17.1057 17.8109 17.8109 24.4277 24.4277 24.8428 24.8428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3741-0.2202 ( 914 PWs) bands (ev): 1.5083 1.5083 1.9011 1.9011 4.4494 4.4494 6.1408 6.1408 14.4605 14.4605 20.6703 20.6703 22.9788 22.9788 23.4828 23.4828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3741-0.0885 ( 914 PWs) bands (ev): 1.0520 1.0520 2.5953 2.5953 5.1080 5.1080 7.9070 7.9070 11.7744 11.7744 19.7108 19.7108 21.5883 21.5883 22.4265 22.4266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3741 0.0432 ( 917 PWs) bands (ev): 0.9872 0.9872 3.6768 3.6768 6.1279 6.1279 9.2702 9.2702 10.1524 10.1524 16.5071 16.5071 18.9202 18.9202 21.0689 21.0689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3741 0.1750 ( 920 PWs) bands (ev): 1.3164 1.3164 5.1234 5.1234 7.2778 7.2778 7.5121 7.5121 12.2872 12.2872 13.8005 13.8005 16.0720 16.0720 20.2790 20.2790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5461-0.7904 ( 910 PWs) bands (ev): 3.3749 3.3749 3.9355 3.9355 8.4285 8.4285 9.0474 9.0474 9.8442 9.8442 12.3304 12.3304 16.4686 16.4686 17.5058 17.5058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5461-0.6587 ( 906 PWs) bands (ev): 2.6055 2.6055 5.0773 5.0773 6.9383 6.9383 8.0382 8.0382 11.5703 11.5703 13.7021 13.7021 14.0350 14.0350 20.1069 20.1069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5461-0.5269 ( 915 PWs) bands (ev): 1.9918 1.9918 5.1898 5.1898 6.5280 6.5280 6.8762 6.8762 10.9734 10.9734 14.6205 14.6205 16.2882 16.2882 21.2620 21.2620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5461-0.3952 ( 917 PWs) bands (ev): 1.7597 1.7597 3.8335 3.8335 5.2508 5.2508 8.4764 8.4764 9.1436 9.1436 17.5836 17.5836 19.3075 19.3075 22.0881 22.0881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5461-0.2635 ( 913 PWs) bands (ev): 1.9156 1.9156 2.8412 2.8412 4.3154 4.3154 6.5334 6.5334 11.5118 11.5118 20.8115 20.8115 22.5188 22.5188 23.1768 23.1768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5461-0.1317 ( 911 PWs) bands (ev): 2.2396 2.2396 2.4451 2.4451 3.7485 3.7485 4.8592 4.8592 14.3032 14.3032 20.6817 20.6817 24.0805 24.0805 24.6899 24.6900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5461-1.5808 ( 912 PWs) bands (ev): 2.0382 2.0382 3.0731 3.0731 3.5587 3.5587 3.8475 3.8475 17.0307 17.0307 17.7862 17.7862 25.4934 25.4934 26.1396 26.1405 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 11.3342 ev ! total energy = -22.78561794 Ry Harris-Foulkes estimate = -22.78561794 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 9.88987046 Ry hartree contribution = 0.13195577 Ry xc contribution = -12.51858756 Ry ewald contribution = -20.28881686 Ry smearing contrib. (-TS) = -0.00003975 Ry convergence has been achieved in 5 iterations Writing output data file Si.save init_run : 2.27s CPU 2.47s WALL ( 1 calls) electrons : 55.81s CPU 58.28s WALL ( 1 calls) Called by init_run: wfcinit : 2.20s CPU 2.30s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 44.47s CPU 46.74s WALL ( 6 calls) sum_band : 11.22s CPU 11.38s WALL ( 6 calls) v_of_rho : 0.01s CPU 0.00s WALL ( 6 calls) v_h : 0.00s CPU 0.00s WALL ( 6 calls) v_xc : 0.01s CPU 0.00s WALL ( 6 calls) newd : 0.12s CPU 0.12s WALL ( 6 calls) mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.12s WALL ( 7540 calls) cegterg : 42.38s CPU 43.78s WALL ( 3480 calls) Called by sum_band: sum_band:bec : 6.72s CPU 6.76s WALL ( 3480 calls) addusdens : 0.02s CPU 0.02s WALL ( 6 calls) Called by *egterg: h_psi : 23.87s CPU 25.11s WALL ( 12555 calls) s_psi : 1.26s CPU 1.27s WALL ( 12555 calls) g_psi : 0.02s CPU 0.04s WALL ( 8495 calls) cdiaghg : 16.24s CPU 16.26s WALL ( 11395 calls) cegterg:over : 0.84s CPU 0.90s WALL ( 8495 calls) cegterg:upda : 0.59s CPU 0.66s WALL ( 8495 calls) cegterg:last : 0.32s CPU 0.35s WALL ( 3490 calls) cdiaghg:chol : 1.01s CPU 1.01s WALL ( 11395 calls) cdiaghg:inve : 0.24s CPU 0.24s WALL ( 11395 calls) cdiaghg:para : 1.32s CPU 1.24s WALL ( 22790 calls) Called by h_psi: h_psi:vloc : 21.10s CPU 22.11s WALL ( 12555 calls) h_psi:vnl : 2.73s CPU 2.96s WALL ( 12555 calls) add_vuspsi : 1.56s CPU 1.68s WALL ( 12555 calls) General routines calbec : 1.54s CPU 1.63s WALL ( 16035 calls) fft : 0.01s CPU 0.01s WALL ( 116 calls) fftw : 24.00s CPU 25.11s WALL ( 707144 calls) Parallel routines fft_scatter : 13.54s CPU 14.18s WALL ( 707260 calls) PWSCF : 1m 4.25s CPU 1m19.46s WALL This run was terminated on: 21:15:53 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=