Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:16:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 10 8 3 136 104 22 Max 11 9 4 139 113 25 Sum 365 307 115 4977 3867 869 bravais-lattice index = 14 lattice parameter (alat) = 5.5693 a.u. unit-cell volume = 157.7533 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 6.00 number of Kohn-Sham states= 14 kinetic-energy cutoff = 32.0000 Ry charge density cutoff = 152.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.569280 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.219696 celldm(5)= -0.219696 celldm(6)= -0.219696 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.219696 0.975568 0.000000 ) a(3) = ( -0.219696 -0.274673 0.936103 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.225198 0.300770 ) b(2) = ( 0.000000 1.025043 0.300770 ) b(3) = ( 0.000000 0.000000 1.068259 ) PseudoPot. # 1 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 Te 6.00 127.60000 Te( 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= 365 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013717 k( 2) = ( 0.0000000 0.0000000 0.1186954), wk = 0.0027435 k( 3) = ( 0.0000000 0.0000000 0.2373908), wk = 0.0027435 k( 4) = ( 0.0000000 0.0000000 0.3560862), wk = 0.0027435 k( 5) = ( 0.0000000 0.0000000 0.4747816), wk = 0.0027435 k( 6) = ( 0.0000000 0.1138937 0.0334189), wk = 0.0027435 k( 7) = ( 0.0000000 0.1138937 0.1521143), wk = 0.0027435 k( 8) = ( 0.0000000 0.1138937 0.2708097), wk = 0.0027435 k( 9) = ( 0.0000000 0.1138937 0.3895051), wk = 0.0027435 k( 10) = ( 0.0000000 0.1138937 0.5082005), wk = 0.0027435 k( 11) = ( 0.0000000 0.1138937 -0.4413627), wk = 0.0027435 k( 12) = ( 0.0000000 0.1138937 -0.3226673), wk = 0.0027435 k( 13) = ( 0.0000000 0.1138937 -0.2039719), wk = 0.0027435 k( 14) = ( 0.0000000 0.1138937 -0.0852765), wk = 0.0027435 k( 15) = ( 0.0000000 0.2277874 0.0668377), wk = 0.0027435 k( 16) = ( 0.0000000 0.2277874 0.1855331), wk = 0.0027435 k( 17) = ( 0.0000000 0.2277874 0.3042285), wk = 0.0027435 k( 18) = ( 0.0000000 0.2277874 0.4229239), wk = 0.0027435 k( 19) = ( 0.0000000 0.2277874 0.5416193), wk = 0.0027435 k( 20) = ( 0.0000000 0.2277874 -0.4079439), wk = 0.0027435 k( 21) = ( 0.0000000 0.2277874 -0.2892485), wk = 0.0027435 k( 22) = ( 0.0000000 0.2277874 -0.1705531), wk = 0.0027435 k( 23) = ( 0.0000000 0.2277874 -0.0518577), wk = 0.0027435 k( 24) = ( 0.0000000 0.3416811 0.1002566), wk = 0.0027435 k( 25) = ( 0.0000000 0.3416811 0.2189520), wk = 0.0027435 k( 26) = ( 0.0000000 0.3416811 0.3376474), wk = 0.0027435 k( 27) = ( 0.0000000 0.3416811 0.4563428), wk = 0.0027435 k( 28) = ( 0.0000000 0.3416811 0.5750382), wk = 0.0027435 k( 29) = ( 0.0000000 0.3416811 -0.3745250), wk = 0.0027435 k( 30) = ( 0.0000000 0.3416811 -0.2558296), wk = 0.0027435 k( 31) = ( 0.0000000 0.3416811 -0.1371342), wk = 0.0027435 k( 32) = ( 0.0000000 0.3416811 -0.0184388), wk = 0.0027435 k( 33) = ( 0.0000000 0.4555749 0.1336754), wk = 0.0027435 k( 34) = ( 0.0000000 0.4555749 0.2523708), wk = 0.0027435 k( 35) = ( 0.0000000 0.4555749 0.3710662), wk = 0.0027435 k( 36) = ( 0.0000000 0.4555749 0.4897616), wk = 0.0027435 k( 37) = ( 0.0000000 0.4555749 0.6084570), wk = 0.0027435 k( 38) = ( 0.0000000 0.4555749 -0.3411062), wk = 0.0027435 k( 39) = ( 0.0000000 0.4555749 -0.2224108), wk = 0.0027435 k( 40) = ( 0.0000000 0.4555749 -0.1037154), wk = 0.0027435 k( 41) = ( 0.0000000 0.4555749 0.0149800), wk = 0.0027435 k( 42) = ( 0.1111111 0.0250220 0.0334189), wk = 0.0027435 k( 43) = ( 0.1111111 0.0250220 0.1521143), wk = 0.0027435 k( 44) = ( 0.1111111 0.0250220 0.2708097), wk = 0.0027435 k( 45) = ( 0.1111111 0.0250220 0.3895051), wk = 0.0027435 k( 46) = ( 0.1111111 0.0250220 0.5082005), wk = 0.0027435 k( 47) = ( 0.1111111 0.0250220 -0.4413627), wk = 0.0027435 k( 48) = ( 0.1111111 0.0250220 -0.3226673), wk = 0.0027435 k( 49) = ( 0.1111111 0.0250220 -0.2039719), wk = 0.0027435 k( 50) = ( 0.1111111 0.0250220 -0.0852765), wk = 0.0027435 k( 51) = ( 0.1111111 0.1389157 0.0668377), wk = 0.0027435 k( 52) = ( 0.1111111 0.1389157 0.1855331), wk = 0.0027435 k( 53) = ( 0.1111111 0.1389157 0.3042285), wk = 0.0027435 k( 54) = ( 0.1111111 0.1389157 0.4229239), wk = 0.0027435 k( 55) = ( 0.1111111 0.1389157 0.5416193), wk = 0.0027435 k( 56) = ( 0.1111111 0.1389157 -0.4079439), wk = 0.0027435 k( 57) = ( 0.1111111 0.1389157 -0.2892485), wk = 0.0027435 k( 58) = ( 0.1111111 0.1389157 -0.1705531), wk = 0.0027435 k( 59) = ( 0.1111111 0.1389157 -0.0518577), wk = 0.0027435 k( 60) = ( 0.1111111 0.2528094 0.1002566), wk = 0.0027435 k( 61) = ( 0.1111111 0.2528094 0.2189520), wk = 0.0027435 k( 62) = ( 0.1111111 0.2528094 0.3376474), wk = 0.0027435 k( 63) = ( 0.1111111 0.2528094 0.4563428), wk = 0.0027435 k( 64) = ( 0.1111111 0.2528094 0.5750382), wk = 0.0027435 k( 65) = ( 0.1111111 0.2528094 -0.3745250), wk = 0.0027435 k( 66) = ( 0.1111111 0.2528094 -0.2558296), wk = 0.0027435 k( 67) = ( 0.1111111 0.2528094 -0.1371342), wk = 0.0027435 k( 68) = ( 0.1111111 0.2528094 -0.0184388), wk = 0.0027435 k( 69) = ( 0.1111111 0.3667031 0.1336754), wk = 0.0027435 k( 70) = ( 0.1111111 0.3667031 0.2523708), wk = 0.0027435 k( 71) = ( 0.1111111 0.3667031 0.3710662), wk = 0.0027435 k( 72) = ( 0.1111111 0.3667031 0.4897616), wk = 0.0027435 k( 73) = ( 0.1111111 0.3667031 0.6084570), wk = 0.0027435 k( 74) = ( 0.1111111 0.3667031 -0.3411062), wk = 0.0027435 k( 75) = ( 0.1111111 0.3667031 -0.2224108), wk = 0.0027435 k( 76) = ( 0.1111111 0.3667031 -0.1037154), wk = 0.0027435 k( 77) = ( 0.1111111 0.3667031 0.0149800), wk = 0.0027435 k( 78) = ( 0.1111111 0.4805968 0.1670943), wk = 0.0027435 k( 79) = ( 0.1111111 0.4805968 0.2857897), wk = 0.0027435 k( 80) = ( 0.1111111 0.4805968 0.4044851), wk = 0.0027435 k( 81) = ( 0.1111111 0.4805968 0.5231805), wk = 0.0027435 k( 82) = ( 0.1111111 0.4805968 0.6418759), wk = 0.0027435 k( 83) = ( 0.1111111 0.4805968 -0.3076873), wk = 0.0027435 k( 84) = ( 0.1111111 0.4805968 -0.1889919), wk = 0.0027435 k( 85) = ( 0.1111111 0.4805968 -0.0702965), wk = 0.0027435 k( 86) = ( 0.1111111 0.4805968 0.0483989), wk = 0.0027435 k( 87) = ( 0.1111111 -0.4305529 -0.1002566), wk = 0.0027435 k( 88) = ( 0.1111111 -0.4305529 0.0184388), wk = 0.0027435 k( 89) = ( 0.1111111 -0.4305529 0.1371342), wk = 0.0027435 k( 90) = ( 0.1111111 -0.4305529 0.2558296), wk = 0.0027435 k( 91) = ( 0.1111111 -0.4305529 0.3745250), wk = 0.0027435 k( 92) = ( 0.1111111 -0.4305529 -0.5750382), wk = 0.0027435 k( 93) = ( 0.1111111 -0.4305529 -0.4563428), wk = 0.0027435 k( 94) = ( 0.1111111 -0.4305529 -0.3376474), wk = 0.0027435 k( 95) = ( 0.1111111 -0.4305529 -0.2189520), wk = 0.0027435 k( 96) = ( 0.1111111 -0.3166592 -0.0668377), wk = 0.0027435 k( 97) = ( 0.1111111 -0.3166592 0.0518577), wk = 0.0027435 k( 98) = ( 0.1111111 -0.3166592 0.1705531), wk = 0.0027435 k( 99) = ( 0.1111111 -0.3166592 0.2892485), wk = 0.0027435 k( 100) = ( 0.1111111 -0.3166592 0.4079439), wk = 0.0027435 k( 101) = ( 0.1111111 -0.3166592 -0.5416193), wk = 0.0027435 k( 102) = ( 0.1111111 -0.3166592 -0.4229239), wk = 0.0027435 k( 103) = ( 0.1111111 -0.3166592 -0.3042285), wk = 0.0027435 k( 104) = ( 0.1111111 -0.3166592 -0.1855331), wk = 0.0027435 k( 105) = ( 0.1111111 -0.2027655 -0.0334189), wk = 0.0027435 k( 106) = ( 0.1111111 -0.2027655 0.0852765), wk = 0.0027435 k( 107) = ( 0.1111111 -0.2027655 0.2039719), wk = 0.0027435 k( 108) = ( 0.1111111 -0.2027655 0.3226673), wk = 0.0027435 k( 109) = ( 0.1111111 -0.2027655 0.4413627), wk = 0.0027435 k( 110) = ( 0.1111111 -0.2027655 -0.5082005), wk = 0.0027435 k( 111) = ( 0.1111111 -0.2027655 -0.3895051), wk = 0.0027435 k( 112) = ( 0.1111111 -0.2027655 -0.2708097), wk = 0.0027435 k( 113) = ( 0.1111111 -0.2027655 -0.1521143), wk = 0.0027435 k( 114) = ( 0.1111111 -0.0888717 -0.0000000), wk = 0.0027435 k( 115) = ( 0.1111111 -0.0888717 0.1186954), wk = 0.0027435 k( 116) = ( 0.1111111 -0.0888717 0.2373908), wk = 0.0027435 k( 117) = ( 0.1111111 -0.0888717 0.3560862), wk = 0.0027435 k( 118) = ( 0.1111111 -0.0888717 0.4747816), wk = 0.0027435 k( 119) = ( 0.1111111 -0.0888717 -0.4747816), wk = 0.0027435 k( 120) = ( 0.1111111 -0.0888717 -0.3560862), wk = 0.0027435 k( 121) = ( 0.1111111 -0.0888717 -0.2373908), wk = 0.0027435 k( 122) = ( 0.1111111 -0.0888717 -0.1186954), wk = 0.0027435 k( 123) = ( 0.2222222 0.0500439 0.0668377), wk = 0.0027435 k( 124) = ( 0.2222222 0.0500439 0.1855331), wk = 0.0027435 k( 125) = ( 0.2222222 0.0500439 0.3042285), wk = 0.0027435 k( 126) = ( 0.2222222 0.0500439 0.4229239), wk = 0.0027435 k( 127) = ( 0.2222222 0.0500439 0.5416193), wk = 0.0027435 k( 128) = ( 0.2222222 0.0500439 -0.4079439), wk = 0.0027435 k( 129) = ( 0.2222222 0.0500439 -0.2892485), wk = 0.0027435 k( 130) = ( 0.2222222 0.0500439 -0.1705531), wk = 0.0027435 k( 131) = ( 0.2222222 0.0500439 -0.0518577), wk = 0.0027435 k( 132) = ( 0.2222222 0.1639376 0.1002566), wk = 0.0027435 k( 133) = ( 0.2222222 0.1639376 0.2189520), wk = 0.0027435 k( 134) = ( 0.2222222 0.1639376 0.3376474), wk = 0.0027435 k( 135) = ( 0.2222222 0.1639376 0.4563428), wk = 0.0027435 k( 136) = ( 0.2222222 0.1639376 0.5750382), wk = 0.0027435 k( 137) = ( 0.2222222 0.1639376 -0.3745250), wk = 0.0027435 k( 138) = ( 0.2222222 0.1639376 -0.2558296), wk = 0.0027435 k( 139) = ( 0.2222222 0.1639376 -0.1371342), wk = 0.0027435 k( 140) = ( 0.2222222 0.1639376 -0.0184388), wk = 0.0027435 k( 141) = ( 0.2222222 0.2778314 0.1336754), wk = 0.0027435 k( 142) = ( 0.2222222 0.2778314 0.2523708), wk = 0.0027435 k( 143) = ( 0.2222222 0.2778314 0.3710662), wk = 0.0027435 k( 144) = ( 0.2222222 0.2778314 0.4897616), wk = 0.0027435 k( 145) = ( 0.2222222 0.2778314 0.6084570), wk = 0.0027435 k( 146) = ( 0.2222222 0.2778314 -0.3411062), wk = 0.0027435 k( 147) = ( 0.2222222 0.2778314 -0.2224108), wk = 0.0027435 k( 148) = ( 0.2222222 0.2778314 -0.1037154), wk = 0.0027435 k( 149) = ( 0.2222222 0.2778314 0.0149800), wk = 0.0027435 k( 150) = ( 0.2222222 0.3917251 0.1670943), wk = 0.0027435 k( 151) = ( 0.2222222 0.3917251 0.2857897), wk = 0.0027435 k( 152) = ( 0.2222222 0.3917251 0.4044851), wk = 0.0027435 k( 153) = ( 0.2222222 0.3917251 0.5231805), wk = 0.0027435 k( 154) = ( 0.2222222 0.3917251 0.6418759), wk = 0.0027435 k( 155) = ( 0.2222222 0.3917251 -0.3076873), wk = 0.0027435 k( 156) = ( 0.2222222 0.3917251 -0.1889919), wk = 0.0027435 k( 157) = ( 0.2222222 0.3917251 -0.0702965), wk = 0.0027435 k( 158) = ( 0.2222222 0.3917251 0.0483989), wk = 0.0027435 k( 159) = ( 0.2222222 0.5056188 0.2005131), wk = 0.0027435 k( 160) = ( 0.2222222 0.5056188 0.3192085), wk = 0.0027435 k( 161) = ( 0.2222222 0.5056188 0.4379039), wk = 0.0027435 k( 162) = ( 0.2222222 0.5056188 0.5565993), wk = 0.0027435 k( 163) = ( 0.2222222 0.5056188 0.6752947), wk = 0.0027435 k( 164) = ( 0.2222222 0.5056188 -0.2742685), wk = 0.0027435 k( 165) = ( 0.2222222 0.5056188 -0.1555731), wk = 0.0027435 k( 166) = ( 0.2222222 0.5056188 -0.0368777), wk = 0.0027435 k( 167) = ( 0.2222222 0.5056188 0.0818177), wk = 0.0027435 k( 168) = ( 0.2222222 -0.4055309 -0.0668377), wk = 0.0027435 k( 169) = ( 0.2222222 -0.4055309 0.0518577), wk = 0.0027435 k( 170) = ( 0.2222222 -0.4055309 0.1705531), wk = 0.0027435 k( 171) = ( 0.2222222 -0.4055309 0.2892485), wk = 0.0027435 k( 172) = ( 0.2222222 -0.4055309 0.4079439), wk = 0.0027435 k( 173) = ( 0.2222222 -0.4055309 -0.5416193), wk = 0.0027435 k( 174) = ( 0.2222222 -0.4055309 -0.4229239), wk = 0.0027435 k( 175) = ( 0.2222222 -0.4055309 -0.3042285), wk = 0.0027435 k( 176) = ( 0.2222222 -0.4055309 -0.1855331), wk = 0.0027435 k( 177) = ( 0.2222222 -0.2916372 -0.0334189), wk = 0.0027435 k( 178) = ( 0.2222222 -0.2916372 0.0852765), wk = 0.0027435 k( 179) = ( 0.2222222 -0.2916372 0.2039719), wk = 0.0027435 k( 180) = ( 0.2222222 -0.2916372 0.3226673), wk = 0.0027435 k( 181) = ( 0.2222222 -0.2916372 0.4413627), wk = 0.0027435 k( 182) = ( 0.2222222 -0.2916372 -0.5082005), wk = 0.0027435 k( 183) = ( 0.2222222 -0.2916372 -0.3895051), wk = 0.0027435 k( 184) = ( 0.2222222 -0.2916372 -0.2708097), wk = 0.0027435 k( 185) = ( 0.2222222 -0.2916372 -0.1521143), wk = 0.0027435 k( 186) = ( 0.2222222 -0.1777435 -0.0000000), wk = 0.0027435 k( 187) = ( 0.2222222 -0.1777435 0.1186954), wk = 0.0027435 k( 188) = ( 0.2222222 -0.1777435 0.2373908), wk = 0.0027435 k( 189) = ( 0.2222222 -0.1777435 0.3560862), wk = 0.0027435 k( 190) = ( 0.2222222 -0.1777435 0.4747816), wk = 0.0027435 k( 191) = ( 0.2222222 -0.1777435 -0.4747816), wk = 0.0027435 k( 192) = ( 0.2222222 -0.1777435 -0.3560862), wk = 0.0027435 k( 193) = ( 0.2222222 -0.1777435 -0.2373908), wk = 0.0027435 k( 194) = ( 0.2222222 -0.1777435 -0.1186954), wk = 0.0027435 k( 195) = ( 0.2222222 -0.0638498 0.0334189), wk = 0.0027435 k( 196) = ( 0.2222222 -0.0638498 0.1521143), wk = 0.0027435 k( 197) = ( 0.2222222 -0.0638498 0.2708097), wk = 0.0027435 k( 198) = ( 0.2222222 -0.0638498 0.3895051), wk = 0.0027435 k( 199) = ( 0.2222222 -0.0638498 0.5082005), wk = 0.0027435 k( 200) = ( 0.2222222 -0.0638498 -0.4413627), wk = 0.0027435 k( 201) = ( 0.2222222 -0.0638498 -0.3226673), wk = 0.0027435 k( 202) = ( 0.2222222 -0.0638498 -0.2039719), wk = 0.0027435 k( 203) = ( 0.2222222 -0.0638498 -0.0852765), wk = 0.0027435 k( 204) = ( 0.3333333 0.0750659 0.1002566), wk = 0.0027435 k( 205) = ( 0.3333333 0.0750659 0.2189520), wk = 0.0027435 k( 206) = ( 0.3333333 0.0750659 0.3376474), wk = 0.0027435 k( 207) = ( 0.3333333 0.0750659 0.4563428), wk = 0.0027435 k( 208) = ( 0.3333333 0.0750659 0.5750382), wk = 0.0027435 k( 209) = ( 0.3333333 0.0750659 -0.3745250), wk = 0.0027435 k( 210) = ( 0.3333333 0.0750659 -0.2558296), wk = 0.0027435 k( 211) = ( 0.3333333 0.0750659 -0.1371342), wk = 0.0027435 k( 212) = ( 0.3333333 0.0750659 -0.0184388), wk = 0.0027435 k( 213) = ( 0.3333333 0.1889596 0.1336754), wk = 0.0027435 k( 214) = ( 0.3333333 0.1889596 0.2523708), wk = 0.0027435 k( 215) = ( 0.3333333 0.1889596 0.3710662), wk = 0.0027435 k( 216) = ( 0.3333333 0.1889596 0.4897616), wk = 0.0027435 k( 217) = ( 0.3333333 0.1889596 0.6084570), wk = 0.0027435 k( 218) = ( 0.3333333 0.1889596 -0.3411062), wk = 0.0027435 k( 219) = ( 0.3333333 0.1889596 -0.2224108), wk = 0.0027435 k( 220) = ( 0.3333333 0.1889596 -0.1037154), wk = 0.0027435 k( 221) = ( 0.3333333 0.1889596 0.0149800), wk = 0.0027435 k( 222) = ( 0.3333333 0.3028533 0.1670943), wk = 0.0027435 k( 223) = ( 0.3333333 0.3028533 0.2857897), wk = 0.0027435 k( 224) = ( 0.3333333 0.3028533 0.4044851), wk = 0.0027435 k( 225) = ( 0.3333333 0.3028533 0.5231805), wk = 0.0027435 k( 226) = ( 0.3333333 0.3028533 0.6418759), wk = 0.0027435 k( 227) = ( 0.3333333 0.3028533 -0.3076873), wk = 0.0027435 k( 228) = ( 0.3333333 0.3028533 -0.1889919), wk = 0.0027435 k( 229) = ( 0.3333333 0.3028533 -0.0702965), wk = 0.0027435 k( 230) = ( 0.3333333 0.3028533 0.0483989), wk = 0.0027435 k( 231) = ( 0.3333333 0.4167470 0.2005131), wk = 0.0027435 k( 232) = ( 0.3333333 0.4167470 0.3192085), wk = 0.0027435 k( 233) = ( 0.3333333 0.4167470 0.4379039), wk = 0.0027435 k( 234) = ( 0.3333333 0.4167470 0.5565993), wk = 0.0027435 k( 235) = ( 0.3333333 0.4167470 0.6752947), wk = 0.0027435 k( 236) = ( 0.3333333 0.4167470 -0.2742685), wk = 0.0027435 k( 237) = ( 0.3333333 0.4167470 -0.1555731), wk = 0.0027435 k( 238) = ( 0.3333333 0.4167470 -0.0368777), wk = 0.0027435 k( 239) = ( 0.3333333 0.4167470 0.0818177), wk = 0.0027435 k( 240) = ( 0.3333333 0.5306407 0.2339320), wk = 0.0027435 k( 241) = ( 0.3333333 0.5306407 0.3526274), wk = 0.0027435 k( 242) = ( 0.3333333 0.5306407 0.4713228), wk = 0.0027435 k( 243) = ( 0.3333333 0.5306407 0.5900182), wk = 0.0027435 k( 244) = ( 0.3333333 0.5306407 0.7087136), wk = 0.0027435 k( 245) = ( 0.3333333 0.5306407 -0.2408496), wk = 0.0027435 k( 246) = ( 0.3333333 0.5306407 -0.1221542), wk = 0.0027435 k( 247) = ( 0.3333333 0.5306407 -0.0034588), wk = 0.0027435 k( 248) = ( 0.3333333 0.5306407 0.1152366), wk = 0.0027435 k( 249) = ( 0.3333333 -0.3805090 -0.0334189), wk = 0.0027435 k( 250) = ( 0.3333333 -0.3805090 0.0852765), wk = 0.0027435 k( 251) = ( 0.3333333 -0.3805090 0.2039719), wk = 0.0027435 k( 252) = ( 0.3333333 -0.3805090 0.3226673), wk = 0.0027435 k( 253) = ( 0.3333333 -0.3805090 0.4413627), wk = 0.0027435 k( 254) = ( 0.3333333 -0.3805090 -0.5082005), wk = 0.0027435 k( 255) = ( 0.3333333 -0.3805090 -0.3895051), wk = 0.0027435 k( 256) = ( 0.3333333 -0.3805090 -0.2708097), wk = 0.0027435 k( 257) = ( 0.3333333 -0.3805090 -0.1521143), wk = 0.0027435 k( 258) = ( 0.3333333 -0.2666152 -0.0000000), wk = 0.0027435 k( 259) = ( 0.3333333 -0.2666152 0.1186954), wk = 0.0027435 k( 260) = ( 0.3333333 -0.2666152 0.2373908), wk = 0.0027435 k( 261) = ( 0.3333333 -0.2666152 0.3560862), wk = 0.0027435 k( 262) = ( 0.3333333 -0.2666152 0.4747816), wk = 0.0027435 k( 263) = ( 0.3333333 -0.2666152 -0.4747816), wk = 0.0027435 k( 264) = ( 0.3333333 -0.2666152 -0.3560862), wk = 0.0027435 k( 265) = ( 0.3333333 -0.2666152 -0.2373908), wk = 0.0027435 k( 266) = ( 0.3333333 -0.2666152 -0.1186954), wk = 0.0027435 k( 267) = ( 0.3333333 -0.1527215 0.0334189), wk = 0.0027435 k( 268) = ( 0.3333333 -0.1527215 0.1521143), wk = 0.0027435 k( 269) = ( 0.3333333 -0.1527215 0.2708097), wk = 0.0027435 k( 270) = ( 0.3333333 -0.1527215 0.3895051), wk = 0.0027435 k( 271) = ( 0.3333333 -0.1527215 0.5082005), wk = 0.0027435 k( 272) = ( 0.3333333 -0.1527215 -0.4413627), wk = 0.0027435 k( 273) = ( 0.3333333 -0.1527215 -0.3226673), wk = 0.0027435 k( 274) = ( 0.3333333 -0.1527215 -0.2039719), wk = 0.0027435 k( 275) = ( 0.3333333 -0.1527215 -0.0852765), wk = 0.0027435 k( 276) = ( 0.3333333 -0.0388278 0.0668377), wk = 0.0027435 k( 277) = ( 0.3333333 -0.0388278 0.1855331), wk = 0.0027435 k( 278) = ( 0.3333333 -0.0388278 0.3042285), wk = 0.0027435 k( 279) = ( 0.3333333 -0.0388278 0.4229239), wk = 0.0027435 k( 280) = ( 0.3333333 -0.0388278 0.5416193), wk = 0.0027435 k( 281) = ( 0.3333333 -0.0388278 -0.4079439), wk = 0.0027435 k( 282) = ( 0.3333333 -0.0388278 -0.2892485), wk = 0.0027435 k( 283) = ( 0.3333333 -0.0388278 -0.1705531), wk = 0.0027435 k( 284) = ( 0.3333333 -0.0388278 -0.0518577), wk = 0.0027435 k( 285) = ( 0.4444444 0.1000879 0.1336754), wk = 0.0027435 k( 286) = ( 0.4444444 0.1000879 0.2523708), wk = 0.0027435 k( 287) = ( 0.4444444 0.1000879 0.3710662), wk = 0.0027435 k( 288) = ( 0.4444444 0.1000879 0.4897616), wk = 0.0027435 k( 289) = ( 0.4444444 0.1000879 0.6084570), wk = 0.0027435 k( 290) = ( 0.4444444 0.1000879 -0.3411062), wk = 0.0027435 k( 291) = ( 0.4444444 0.1000879 -0.2224108), wk = 0.0027435 k( 292) = ( 0.4444444 0.1000879 -0.1037154), wk = 0.0027435 k( 293) = ( 0.4444444 0.1000879 0.0149800), wk = 0.0027435 k( 294) = ( 0.4444444 0.2139816 0.1670943), wk = 0.0027435 k( 295) = ( 0.4444444 0.2139816 0.2857897), wk = 0.0027435 k( 296) = ( 0.4444444 0.2139816 0.4044851), wk = 0.0027435 k( 297) = ( 0.4444444 0.2139816 0.5231805), wk = 0.0027435 k( 298) = ( 0.4444444 0.2139816 0.6418759), wk = 0.0027435 k( 299) = ( 0.4444444 0.2139816 -0.3076873), wk = 0.0027435 k( 300) = ( 0.4444444 0.2139816 -0.1889919), wk = 0.0027435 k( 301) = ( 0.4444444 0.2139816 -0.0702965), wk = 0.0027435 k( 302) = ( 0.4444444 0.2139816 0.0483989), wk = 0.0027435 k( 303) = ( 0.4444444 0.3278753 0.2005131), wk = 0.0027435 k( 304) = ( 0.4444444 0.3278753 0.3192085), wk = 0.0027435 k( 305) = ( 0.4444444 0.3278753 0.4379039), wk = 0.0027435 k( 306) = ( 0.4444444 0.3278753 0.5565993), wk = 0.0027435 k( 307) = ( 0.4444444 0.3278753 0.6752947), wk = 0.0027435 k( 308) = ( 0.4444444 0.3278753 -0.2742685), wk = 0.0027435 k( 309) = ( 0.4444444 0.3278753 -0.1555731), wk = 0.0027435 k( 310) = ( 0.4444444 0.3278753 -0.0368777), wk = 0.0027435 k( 311) = ( 0.4444444 0.3278753 0.0818177), wk = 0.0027435 k( 312) = ( 0.4444444 0.4417690 0.2339320), wk = 0.0027435 k( 313) = ( 0.4444444 0.4417690 0.3526274), wk = 0.0027435 k( 314) = ( 0.4444444 0.4417690 0.4713228), wk = 0.0027435 k( 315) = ( 0.4444444 0.4417690 0.5900182), wk = 0.0027435 k( 316) = ( 0.4444444 0.4417690 0.7087136), wk = 0.0027435 k( 317) = ( 0.4444444 0.4417690 -0.2408496), wk = 0.0027435 k( 318) = ( 0.4444444 0.4417690 -0.1221542), wk = 0.0027435 k( 319) = ( 0.4444444 0.4417690 -0.0034588), wk = 0.0027435 k( 320) = ( 0.4444444 0.4417690 0.1152366), wk = 0.0027435 k( 321) = ( 0.4444444 0.5556627 0.2673509), wk = 0.0027435 k( 322) = ( 0.4444444 0.5556627 0.3860462), wk = 0.0027435 k( 323) = ( 0.4444444 0.5556627 0.5047416), wk = 0.0027435 k( 324) = ( 0.4444444 0.5556627 0.6234370), wk = 0.0027435 k( 325) = ( 0.4444444 0.5556627 0.7421324), wk = 0.0027435 k( 326) = ( 0.4444444 0.5556627 -0.2074307), wk = 0.0027435 k( 327) = ( 0.4444444 0.5556627 -0.0887353), wk = 0.0027435 k( 328) = ( 0.4444444 0.5556627 0.0299601), wk = 0.0027435 k( 329) = ( 0.4444444 0.5556627 0.1486555), wk = 0.0027435 k( 330) = ( 0.4444444 -0.3554870 -0.0000000), wk = 0.0027435 k( 331) = ( 0.4444444 -0.3554870 0.1186954), wk = 0.0027435 k( 332) = ( 0.4444444 -0.3554870 0.2373908), wk = 0.0027435 k( 333) = ( 0.4444444 -0.3554870 0.3560862), wk = 0.0027435 k( 334) = ( 0.4444444 -0.3554870 0.4747816), wk = 0.0027435 k( 335) = ( 0.4444444 -0.3554870 -0.4747816), wk = 0.0027435 k( 336) = ( 0.4444444 -0.3554870 -0.3560862), wk = 0.0027435 k( 337) = ( 0.4444444 -0.3554870 -0.2373908), wk = 0.0027435 k( 338) = ( 0.4444444 -0.3554870 -0.1186954), wk = 0.0027435 k( 339) = ( 0.4444444 -0.2415933 0.0334189), wk = 0.0027435 k( 340) = ( 0.4444444 -0.2415933 0.1521143), wk = 0.0027435 k( 341) = ( 0.4444444 -0.2415933 0.2708097), wk = 0.0027435 k( 342) = ( 0.4444444 -0.2415933 0.3895051), wk = 0.0027435 k( 343) = ( 0.4444444 -0.2415933 0.5082005), wk = 0.0027435 k( 344) = ( 0.4444444 -0.2415933 -0.4413627), wk = 0.0027435 k( 345) = ( 0.4444444 -0.2415933 -0.3226673), wk = 0.0027435 k( 346) = ( 0.4444444 -0.2415933 -0.2039719), wk = 0.0027435 k( 347) = ( 0.4444444 -0.2415933 -0.0852765), wk = 0.0027435 k( 348) = ( 0.4444444 -0.1276996 0.0668377), wk = 0.0027435 k( 349) = ( 0.4444444 -0.1276996 0.1855331), wk = 0.0027435 k( 350) = ( 0.4444444 -0.1276996 0.3042285), wk = 0.0027435 k( 351) = ( 0.4444444 -0.1276996 0.4229239), wk = 0.0027435 k( 352) = ( 0.4444444 -0.1276996 0.5416193), wk = 0.0027435 k( 353) = ( 0.4444444 -0.1276996 -0.4079439), wk = 0.0027435 k( 354) = ( 0.4444444 -0.1276996 -0.2892485), wk = 0.0027435 k( 355) = ( 0.4444444 -0.1276996 -0.1705531), wk = 0.0027435 k( 356) = ( 0.4444444 -0.1276996 -0.0518577), wk = 0.0027435 k( 357) = ( 0.4444444 -0.0138059 0.1002566), wk = 0.0027435 k( 358) = ( 0.4444444 -0.0138059 0.2189520), wk = 0.0027435 k( 359) = ( 0.4444444 -0.0138059 0.3376474), wk = 0.0027435 k( 360) = ( 0.4444444 -0.0138059 0.4563428), wk = 0.0027435 k( 361) = ( 0.4444444 -0.0138059 0.5750382), wk = 0.0027435 k( 362) = ( 0.4444444 -0.0138059 -0.3745250), wk = 0.0027435 k( 363) = ( 0.4444444 -0.0138059 -0.2558296), wk = 0.0027435 k( 364) = ( 0.4444444 -0.0138059 -0.1371342), wk = 0.0027435 k( 365) = ( 0.4444444 -0.0138059 -0.0184388), wk = 0.0027435 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013717 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0027435 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0027435 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0027435 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0027435 k( 6) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0027435 k( 7) = ( 0.0000000 0.1111111 0.1111111), wk = 0.0027435 k( 8) = ( 0.0000000 0.1111111 0.2222222), wk = 0.0027435 k( 9) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0027435 k( 10) = ( 0.0000000 0.1111111 0.4444444), wk = 0.0027435 k( 11) = ( 0.0000000 0.1111111 -0.4444444), wk = 0.0027435 k( 12) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0027435 k( 13) = ( 0.0000000 0.1111111 -0.2222222), wk = 0.0027435 k( 14) = ( 0.0000000 0.1111111 -0.1111111), wk = 0.0027435 k( 15) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0027435 k( 16) = ( 0.0000000 0.2222222 0.1111111), wk = 0.0027435 k( 17) = ( 0.0000000 0.2222222 0.2222222), wk = 0.0027435 k( 18) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0027435 k( 19) = ( 0.0000000 0.2222222 0.4444444), wk = 0.0027435 k( 20) = ( 0.0000000 0.2222222 -0.4444444), wk = 0.0027435 k( 21) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0027435 k( 22) = ( 0.0000000 0.2222222 -0.2222222), wk = 0.0027435 k( 23) = ( 0.0000000 0.2222222 -0.1111111), wk = 0.0027435 k( 24) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0027435 k( 25) = ( 0.0000000 0.3333333 0.1111111), wk = 0.0027435 k( 26) = ( 0.0000000 0.3333333 0.2222222), wk = 0.0027435 k( 27) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0027435 k( 28) = ( 0.0000000 0.3333333 0.4444444), wk = 0.0027435 k( 29) = ( 0.0000000 0.3333333 -0.4444444), wk = 0.0027435 k( 30) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0027435 k( 31) = ( 0.0000000 0.3333333 -0.2222222), wk = 0.0027435 k( 32) = ( 0.0000000 0.3333333 -0.1111111), wk = 0.0027435 k( 33) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0027435 k( 34) = ( 0.0000000 0.4444444 0.1111111), wk = 0.0027435 k( 35) = ( 0.0000000 0.4444444 0.2222222), wk = 0.0027435 k( 36) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0027435 k( 37) = ( 0.0000000 0.4444444 0.4444444), wk = 0.0027435 k( 38) = ( 0.0000000 0.4444444 -0.4444444), wk = 0.0027435 k( 39) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0027435 k( 40) = ( 0.0000000 0.4444444 -0.2222222), wk = 0.0027435 k( 41) = ( 0.0000000 0.4444444 -0.1111111), wk = 0.0027435 k( 42) = ( 0.1111111 -0.0000000 0.0000000), wk = 0.0027435 k( 43) = ( 0.1111111 -0.0000000 0.1111111), wk = 0.0027435 k( 44) = ( 0.1111111 -0.0000000 0.2222222), wk = 0.0027435 k( 45) = ( 0.1111111 -0.0000000 0.3333333), wk = 0.0027435 k( 46) = ( 0.1111111 -0.0000000 0.4444444), wk = 0.0027435 k( 47) = ( 0.1111111 -0.0000000 -0.4444444), wk = 0.0027435 k( 48) = ( 0.1111111 -0.0000000 -0.3333333), wk = 0.0027435 k( 49) = ( 0.1111111 -0.0000000 -0.2222222), wk = 0.0027435 k( 50) = ( 0.1111111 -0.0000000 -0.1111111), wk = 0.0027435 k( 51) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0027435 k( 52) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0027435 k( 53) = ( 0.1111111 0.1111111 0.2222222), wk = 0.0027435 k( 54) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0027435 k( 55) = ( 0.1111111 0.1111111 0.4444444), wk = 0.0027435 k( 56) = ( 0.1111111 0.1111111 -0.4444444), wk = 0.0027435 k( 57) = ( 0.1111111 0.1111111 -0.3333333), wk = 0.0027435 k( 58) = ( 0.1111111 0.1111111 -0.2222222), wk = 0.0027435 k( 59) = ( 0.1111111 0.1111111 -0.1111111), wk = 0.0027435 k( 60) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0027435 k( 61) = ( 0.1111111 0.2222222 0.1111111), wk = 0.0027435 k( 62) = ( 0.1111111 0.2222222 0.2222222), wk = 0.0027435 k( 63) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0027435 k( 64) = ( 0.1111111 0.2222222 0.4444444), wk = 0.0027435 k( 65) = ( 0.1111111 0.2222222 -0.4444444), wk = 0.0027435 k( 66) = ( 0.1111111 0.2222222 -0.3333333), wk = 0.0027435 k( 67) = ( 0.1111111 0.2222222 -0.2222222), wk = 0.0027435 k( 68) = ( 0.1111111 0.2222222 -0.1111111), wk = 0.0027435 k( 69) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0027435 k( 70) = ( 0.1111111 0.3333333 0.1111111), wk = 0.0027435 k( 71) = ( 0.1111111 0.3333333 0.2222222), wk = 0.0027435 k( 72) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0027435 k( 73) = ( 0.1111111 0.3333333 0.4444444), wk = 0.0027435 k( 74) = ( 0.1111111 0.3333333 -0.4444444), wk = 0.0027435 k( 75) = ( 0.1111111 0.3333333 -0.3333333), wk = 0.0027435 k( 76) = ( 0.1111111 0.3333333 -0.2222222), wk = 0.0027435 k( 77) = ( 0.1111111 0.3333333 -0.1111111), wk = 0.0027435 k( 78) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0027435 k( 79) = ( 0.1111111 0.4444444 0.1111111), wk = 0.0027435 k( 80) = ( 0.1111111 0.4444444 0.2222222), wk = 0.0027435 k( 81) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0027435 k( 82) = ( 0.1111111 0.4444444 0.4444444), wk = 0.0027435 k( 83) = ( 0.1111111 0.4444444 -0.4444444), wk = 0.0027435 k( 84) = ( 0.1111111 0.4444444 -0.3333333), wk = 0.0027435 k( 85) = ( 0.1111111 0.4444444 -0.2222222), wk = 0.0027435 k( 86) = ( 0.1111111 0.4444444 -0.1111111), wk = 0.0027435 k( 87) = ( 0.1111111 -0.4444444 -0.0000000), wk = 0.0027435 k( 88) = ( 0.1111111 -0.4444444 0.1111111), wk = 0.0027435 k( 89) = ( 0.1111111 -0.4444444 0.2222222), wk = 0.0027435 k( 90) = ( 0.1111111 -0.4444444 0.3333333), wk = 0.0027435 k( 91) = ( 0.1111111 -0.4444444 0.4444444), wk = 0.0027435 k( 92) = ( 0.1111111 -0.4444444 -0.4444444), wk = 0.0027435 k( 93) = ( 0.1111111 -0.4444444 -0.3333333), wk = 0.0027435 k( 94) = ( 0.1111111 -0.4444444 -0.2222222), wk = 0.0027435 k( 95) = ( 0.1111111 -0.4444444 -0.1111111), wk = 0.0027435 k( 96) = ( 0.1111111 -0.3333333 -0.0000000), wk = 0.0027435 k( 97) = ( 0.1111111 -0.3333333 0.1111111), wk = 0.0027435 k( 98) = ( 0.1111111 -0.3333333 0.2222222), wk = 0.0027435 k( 99) = ( 0.1111111 -0.3333333 0.3333333), wk = 0.0027435 k( 100) = ( 0.1111111 -0.3333333 0.4444444), wk = 0.0027435 k( 101) = ( 0.1111111 -0.3333333 -0.4444444), wk = 0.0027435 k( 102) = ( 0.1111111 -0.3333333 -0.3333333), wk = 0.0027435 k( 103) = ( 0.1111111 -0.3333333 -0.2222222), wk = 0.0027435 k( 104) = ( 0.1111111 -0.3333333 -0.1111111), wk = 0.0027435 k( 105) = ( 0.1111111 -0.2222222 -0.0000000), wk = 0.0027435 k( 106) = ( 0.1111111 -0.2222222 0.1111111), wk = 0.0027435 k( 107) = ( 0.1111111 -0.2222222 0.2222222), wk = 0.0027435 k( 108) = ( 0.1111111 -0.2222222 0.3333333), wk = 0.0027435 k( 109) = ( 0.1111111 -0.2222222 0.4444444), wk = 0.0027435 k( 110) = ( 0.1111111 -0.2222222 -0.4444444), wk = 0.0027435 k( 111) = ( 0.1111111 -0.2222222 -0.3333333), wk = 0.0027435 k( 112) = ( 0.1111111 -0.2222222 -0.2222222), wk = 0.0027435 k( 113) = ( 0.1111111 -0.2222222 -0.1111111), wk = 0.0027435 k( 114) = ( 0.1111111 -0.1111111 -0.0000000), wk = 0.0027435 k( 115) = ( 0.1111111 -0.1111111 0.1111111), wk = 0.0027435 k( 116) = ( 0.1111111 -0.1111111 0.2222222), wk = 0.0027435 k( 117) = ( 0.1111111 -0.1111111 0.3333333), wk = 0.0027435 k( 118) = ( 0.1111111 -0.1111111 0.4444444), wk = 0.0027435 k( 119) = ( 0.1111111 -0.1111111 -0.4444444), wk = 0.0027435 k( 120) = ( 0.1111111 -0.1111111 -0.3333333), wk = 0.0027435 k( 121) = ( 0.1111111 -0.1111111 -0.2222222), wk = 0.0027435 k( 122) = ( 0.1111111 -0.1111111 -0.1111111), wk = 0.0027435 k( 123) = ( 0.2222222 -0.0000000 0.0000000), wk = 0.0027435 k( 124) = ( 0.2222222 -0.0000000 0.1111111), wk = 0.0027435 k( 125) = ( 0.2222222 -0.0000000 0.2222222), wk = 0.0027435 k( 126) = ( 0.2222222 -0.0000000 0.3333333), wk = 0.0027435 k( 127) = ( 0.2222222 -0.0000000 0.4444444), wk = 0.0027435 k( 128) = ( 0.2222222 -0.0000000 -0.4444444), wk = 0.0027435 k( 129) = ( 0.2222222 -0.0000000 -0.3333333), wk = 0.0027435 k( 130) = ( 0.2222222 -0.0000000 -0.2222222), wk = 0.0027435 k( 131) = ( 0.2222222 -0.0000000 -0.1111111), wk = 0.0027435 k( 132) = ( 0.2222222 0.1111111 0.0000000), wk = 0.0027435 k( 133) = ( 0.2222222 0.1111111 0.1111111), wk = 0.0027435 k( 134) = ( 0.2222222 0.1111111 0.2222222), wk = 0.0027435 k( 135) = ( 0.2222222 0.1111111 0.3333333), wk = 0.0027435 k( 136) = ( 0.2222222 0.1111111 0.4444444), wk = 0.0027435 k( 137) = ( 0.2222222 0.1111111 -0.4444444), wk = 0.0027435 k( 138) = ( 0.2222222 0.1111111 -0.3333333), wk = 0.0027435 k( 139) = ( 0.2222222 0.1111111 -0.2222222), wk = 0.0027435 k( 140) = ( 0.2222222 0.1111111 -0.1111111), wk = 0.0027435 k( 141) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0027435 k( 142) = ( 0.2222222 0.2222222 0.1111111), wk = 0.0027435 k( 143) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0027435 k( 144) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0027435 k( 145) = ( 0.2222222 0.2222222 0.4444444), wk = 0.0027435 k( 146) = ( 0.2222222 0.2222222 -0.4444444), wk = 0.0027435 k( 147) = ( 0.2222222 0.2222222 -0.3333333), wk = 0.0027435 k( 148) = ( 0.2222222 0.2222222 -0.2222222), wk = 0.0027435 k( 149) = ( 0.2222222 0.2222222 -0.1111111), wk = 0.0027435 k( 150) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0027435 k( 151) = ( 0.2222222 0.3333333 0.1111111), wk = 0.0027435 k( 152) = ( 0.2222222 0.3333333 0.2222222), wk = 0.0027435 k( 153) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0027435 k( 154) = ( 0.2222222 0.3333333 0.4444444), wk = 0.0027435 k( 155) = ( 0.2222222 0.3333333 -0.4444444), wk = 0.0027435 k( 156) = ( 0.2222222 0.3333333 -0.3333333), wk = 0.0027435 k( 157) = ( 0.2222222 0.3333333 -0.2222222), wk = 0.0027435 k( 158) = ( 0.2222222 0.3333333 -0.1111111), wk = 0.0027435 k( 159) = ( 0.2222222 0.4444444 0.0000000), wk = 0.0027435 k( 160) = ( 0.2222222 0.4444444 0.1111111), wk = 0.0027435 k( 161) = ( 0.2222222 0.4444444 0.2222222), wk = 0.0027435 k( 162) = ( 0.2222222 0.4444444 0.3333333), wk = 0.0027435 k( 163) = ( 0.2222222 0.4444444 0.4444444), wk = 0.0027435 k( 164) = ( 0.2222222 0.4444444 -0.4444444), wk = 0.0027435 k( 165) = ( 0.2222222 0.4444444 -0.3333333), wk = 0.0027435 k( 166) = ( 0.2222222 0.4444444 -0.2222222), wk = 0.0027435 k( 167) = ( 0.2222222 0.4444444 -0.1111111), wk = 0.0027435 k( 168) = ( 0.2222222 -0.4444444 -0.0000000), wk = 0.0027435 k( 169) = ( 0.2222222 -0.4444444 0.1111111), wk = 0.0027435 k( 170) = ( 0.2222222 -0.4444444 0.2222222), wk = 0.0027435 k( 171) = ( 0.2222222 -0.4444444 0.3333333), wk = 0.0027435 k( 172) = ( 0.2222222 -0.4444444 0.4444444), wk = 0.0027435 k( 173) = ( 0.2222222 -0.4444444 -0.4444444), wk = 0.0027435 k( 174) = ( 0.2222222 -0.4444444 -0.3333333), wk = 0.0027435 k( 175) = ( 0.2222222 -0.4444444 -0.2222222), wk = 0.0027435 k( 176) = ( 0.2222222 -0.4444444 -0.1111111), wk = 0.0027435 k( 177) = ( 0.2222222 -0.3333333 0.0000000), wk = 0.0027435 k( 178) = ( 0.2222222 -0.3333333 0.1111111), wk = 0.0027435 k( 179) = ( 0.2222222 -0.3333333 0.2222222), wk = 0.0027435 k( 180) = ( 0.2222222 -0.3333333 0.3333333), wk = 0.0027435 k( 181) = ( 0.2222222 -0.3333333 0.4444444), wk = 0.0027435 k( 182) = ( 0.2222222 -0.3333333 -0.4444444), wk = 0.0027435 k( 183) = ( 0.2222222 -0.3333333 -0.3333333), wk = 0.0027435 k( 184) = ( 0.2222222 -0.3333333 -0.2222222), wk = 0.0027435 k( 185) = ( 0.2222222 -0.3333333 -0.1111111), wk = 0.0027435 k( 186) = ( 0.2222222 -0.2222222 -0.0000000), wk = 0.0027435 k( 187) = ( 0.2222222 -0.2222222 0.1111111), wk = 0.0027435 k( 188) = ( 0.2222222 -0.2222222 0.2222222), wk = 0.0027435 k( 189) = ( 0.2222222 -0.2222222 0.3333333), wk = 0.0027435 k( 190) = ( 0.2222222 -0.2222222 0.4444444), wk = 0.0027435 k( 191) = ( 0.2222222 -0.2222222 -0.4444444), wk = 0.0027435 k( 192) = ( 0.2222222 -0.2222222 -0.3333333), wk = 0.0027435 k( 193) = ( 0.2222222 -0.2222222 -0.2222222), wk = 0.0027435 k( 194) = ( 0.2222222 -0.2222222 -0.1111111), wk = 0.0027435 k( 195) = ( 0.2222222 -0.1111111 0.0000000), wk = 0.0027435 k( 196) = ( 0.2222222 -0.1111111 0.1111111), wk = 0.0027435 k( 197) = ( 0.2222222 -0.1111111 0.2222222), wk = 0.0027435 k( 198) = ( 0.2222222 -0.1111111 0.3333333), wk = 0.0027435 k( 199) = ( 0.2222222 -0.1111111 0.4444444), wk = 0.0027435 k( 200) = ( 0.2222222 -0.1111111 -0.4444444), wk = 0.0027435 k( 201) = ( 0.2222222 -0.1111111 -0.3333333), wk = 0.0027435 k( 202) = ( 0.2222222 -0.1111111 -0.2222222), wk = 0.0027435 k( 203) = ( 0.2222222 -0.1111111 -0.1111111), wk = 0.0027435 k( 204) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0027435 k( 205) = ( 0.3333333 -0.0000000 0.1111111), wk = 0.0027435 k( 206) = ( 0.3333333 -0.0000000 0.2222222), wk = 0.0027435 k( 207) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0027435 k( 208) = ( 0.3333333 -0.0000000 0.4444444), wk = 0.0027435 k( 209) = ( 0.3333333 -0.0000000 -0.4444444), wk = 0.0027435 k( 210) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0027435 k( 211) = ( 0.3333333 -0.0000000 -0.2222222), wk = 0.0027435 k( 212) = ( 0.3333333 -0.0000000 -0.1111111), wk = 0.0027435 k( 213) = ( 0.3333333 0.1111111 0.0000000), wk = 0.0027435 k( 214) = ( 0.3333333 0.1111111 0.1111111), wk = 0.0027435 k( 215) = ( 0.3333333 0.1111111 0.2222222), wk = 0.0027435 k( 216) = ( 0.3333333 0.1111111 0.3333333), wk = 0.0027435 k( 217) = ( 0.3333333 0.1111111 0.4444444), wk = 0.0027435 k( 218) = ( 0.3333333 0.1111111 -0.4444444), wk = 0.0027435 k( 219) = ( 0.3333333 0.1111111 -0.3333333), wk = 0.0027435 k( 220) = ( 0.3333333 0.1111111 -0.2222222), wk = 0.0027435 k( 221) = ( 0.3333333 0.1111111 -0.1111111), wk = 0.0027435 k( 222) = ( 0.3333333 0.2222222 0.0000000), wk = 0.0027435 k( 223) = ( 0.3333333 0.2222222 0.1111111), wk = 0.0027435 k( 224) = ( 0.3333333 0.2222222 0.2222222), wk = 0.0027435 k( 225) = ( 0.3333333 0.2222222 0.3333333), wk = 0.0027435 k( 226) = ( 0.3333333 0.2222222 0.4444444), wk = 0.0027435 k( 227) = ( 0.3333333 0.2222222 -0.4444444), wk = 0.0027435 k( 228) = ( 0.3333333 0.2222222 -0.3333333), wk = 0.0027435 k( 229) = ( 0.3333333 0.2222222 -0.2222222), wk = 0.0027435 k( 230) = ( 0.3333333 0.2222222 -0.1111111), wk = 0.0027435 k( 231) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027435 k( 232) = ( 0.3333333 0.3333333 0.1111111), wk = 0.0027435 k( 233) = ( 0.3333333 0.3333333 0.2222222), wk = 0.0027435 k( 234) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0027435 k( 235) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0027435 k( 236) = ( 0.3333333 0.3333333 -0.4444444), wk = 0.0027435 k( 237) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0027435 k( 238) = ( 0.3333333 0.3333333 -0.2222222), wk = 0.0027435 k( 239) = ( 0.3333333 0.3333333 -0.1111111), wk = 0.0027435 k( 240) = ( 0.3333333 0.4444444 0.0000000), wk = 0.0027435 k( 241) = ( 0.3333333 0.4444444 0.1111111), wk = 0.0027435 k( 242) = ( 0.3333333 0.4444444 0.2222222), wk = 0.0027435 k( 243) = ( 0.3333333 0.4444444 0.3333333), wk = 0.0027435 k( 244) = ( 0.3333333 0.4444444 0.4444444), wk = 0.0027435 k( 245) = ( 0.3333333 0.4444444 -0.4444444), wk = 0.0027435 k( 246) = ( 0.3333333 0.4444444 -0.3333333), wk = 0.0027435 k( 247) = ( 0.3333333 0.4444444 -0.2222222), wk = 0.0027435 k( 248) = ( 0.3333333 0.4444444 -0.1111111), wk = 0.0027435 k( 249) = ( 0.3333333 -0.4444444 -0.0000000), wk = 0.0027435 k( 250) = ( 0.3333333 -0.4444444 0.1111111), wk = 0.0027435 k( 251) = ( 0.3333333 -0.4444444 0.2222222), wk = 0.0027435 k( 252) = ( 0.3333333 -0.4444444 0.3333333), wk = 0.0027435 k( 253) = ( 0.3333333 -0.4444444 0.4444444), wk = 0.0027435 k( 254) = ( 0.3333333 -0.4444444 -0.4444444), wk = 0.0027435 k( 255) = ( 0.3333333 -0.4444444 -0.3333333), wk = 0.0027435 k( 256) = ( 0.3333333 -0.4444444 -0.2222222), wk = 0.0027435 k( 257) = ( 0.3333333 -0.4444444 -0.1111111), wk = 0.0027435 k( 258) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0027435 k( 259) = ( 0.3333333 -0.3333333 0.1111111), wk = 0.0027435 k( 260) = ( 0.3333333 -0.3333333 0.2222222), wk = 0.0027435 k( 261) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0027435 k( 262) = ( 0.3333333 -0.3333333 0.4444444), wk = 0.0027435 k( 263) = ( 0.3333333 -0.3333333 -0.4444444), wk = 0.0027435 k( 264) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0027435 k( 265) = ( 0.3333333 -0.3333333 -0.2222222), wk = 0.0027435 k( 266) = ( 0.3333333 -0.3333333 -0.1111111), wk = 0.0027435 k( 267) = ( 0.3333333 -0.2222222 -0.0000000), wk = 0.0027435 k( 268) = ( 0.3333333 -0.2222222 0.1111111), wk = 0.0027435 k( 269) = ( 0.3333333 -0.2222222 0.2222222), wk = 0.0027435 k( 270) = ( 0.3333333 -0.2222222 0.3333333), wk = 0.0027435 k( 271) = ( 0.3333333 -0.2222222 0.4444444), wk = 0.0027435 k( 272) = ( 0.3333333 -0.2222222 -0.4444444), wk = 0.0027435 k( 273) = ( 0.3333333 -0.2222222 -0.3333333), wk = 0.0027435 k( 274) = ( 0.3333333 -0.2222222 -0.2222222), wk = 0.0027435 k( 275) = ( 0.3333333 -0.2222222 -0.1111111), wk = 0.0027435 k( 276) = ( 0.3333333 -0.1111111 0.0000000), wk = 0.0027435 k( 277) = ( 0.3333333 -0.1111111 0.1111111), wk = 0.0027435 k( 278) = ( 0.3333333 -0.1111111 0.2222222), wk = 0.0027435 k( 279) = ( 0.3333333 -0.1111111 0.3333333), wk = 0.0027435 k( 280) = ( 0.3333333 -0.1111111 0.4444444), wk = 0.0027435 k( 281) = ( 0.3333333 -0.1111111 -0.4444444), wk = 0.0027435 k( 282) = ( 0.3333333 -0.1111111 -0.3333333), wk = 0.0027435 k( 283) = ( 0.3333333 -0.1111111 -0.2222222), wk = 0.0027435 k( 284) = ( 0.3333333 -0.1111111 -0.1111111), wk = 0.0027435 k( 285) = ( 0.4444444 -0.0000000 0.0000000), wk = 0.0027435 k( 286) = ( 0.4444444 -0.0000000 0.1111111), wk = 0.0027435 k( 287) = ( 0.4444444 -0.0000000 0.2222222), wk = 0.0027435 k( 288) = ( 0.4444444 -0.0000000 0.3333333), wk = 0.0027435 k( 289) = ( 0.4444444 -0.0000000 0.4444444), wk = 0.0027435 k( 290) = ( 0.4444444 -0.0000000 -0.4444444), wk = 0.0027435 k( 291) = ( 0.4444444 -0.0000000 -0.3333333), wk = 0.0027435 k( 292) = ( 0.4444444 -0.0000000 -0.2222222), wk = 0.0027435 k( 293) = ( 0.4444444 -0.0000000 -0.1111111), wk = 0.0027435 k( 294) = ( 0.4444444 0.1111111 0.0000000), wk = 0.0027435 k( 295) = ( 0.4444444 0.1111111 0.1111111), wk = 0.0027435 k( 296) = ( 0.4444444 0.1111111 0.2222222), wk = 0.0027435 k( 297) = ( 0.4444444 0.1111111 0.3333333), wk = 0.0027435 k( 298) = ( 0.4444444 0.1111111 0.4444444), wk = 0.0027435 k( 299) = ( 0.4444444 0.1111111 -0.4444444), wk = 0.0027435 k( 300) = ( 0.4444444 0.1111111 -0.3333333), wk = 0.0027435 k( 301) = ( 0.4444444 0.1111111 -0.2222222), wk = 0.0027435 k( 302) = ( 0.4444444 0.1111111 -0.1111111), wk = 0.0027435 k( 303) = ( 0.4444444 0.2222222 0.0000000), wk = 0.0027435 k( 304) = ( 0.4444444 0.2222222 0.1111111), wk = 0.0027435 k( 305) = ( 0.4444444 0.2222222 0.2222222), wk = 0.0027435 k( 306) = ( 0.4444444 0.2222222 0.3333333), wk = 0.0027435 k( 307) = ( 0.4444444 0.2222222 0.4444444), wk = 0.0027435 k( 308) = ( 0.4444444 0.2222222 -0.4444444), wk = 0.0027435 k( 309) = ( 0.4444444 0.2222222 -0.3333333), wk = 0.0027435 k( 310) = ( 0.4444444 0.2222222 -0.2222222), wk = 0.0027435 k( 311) = ( 0.4444444 0.2222222 -0.1111111), wk = 0.0027435 k( 312) = ( 0.4444444 0.3333333 0.0000000), wk = 0.0027435 k( 313) = ( 0.4444444 0.3333333 0.1111111), wk = 0.0027435 k( 314) = ( 0.4444444 0.3333333 0.2222222), wk = 0.0027435 k( 315) = ( 0.4444444 0.3333333 0.3333333), wk = 0.0027435 k( 316) = ( 0.4444444 0.3333333 0.4444444), wk = 0.0027435 k( 317) = ( 0.4444444 0.3333333 -0.4444444), wk = 0.0027435 k( 318) = ( 0.4444444 0.3333333 -0.3333333), wk = 0.0027435 k( 319) = ( 0.4444444 0.3333333 -0.2222222), wk = 0.0027435 k( 320) = ( 0.4444444 0.3333333 -0.1111111), wk = 0.0027435 k( 321) = ( 0.4444444 0.4444444 0.0000000), wk = 0.0027435 k( 322) = ( 0.4444444 0.4444444 0.1111111), wk = 0.0027435 k( 323) = ( 0.4444444 0.4444444 0.2222222), wk = 0.0027435 k( 324) = ( 0.4444444 0.4444444 0.3333333), wk = 0.0027435 k( 325) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0027435 k( 326) = ( 0.4444444 0.4444444 -0.4444444), wk = 0.0027435 k( 327) = ( 0.4444444 0.4444444 -0.3333333), wk = 0.0027435 k( 328) = ( 0.4444444 0.4444444 -0.2222222), wk = 0.0027435 k( 329) = ( 0.4444444 0.4444444 -0.1111111), wk = 0.0027435 k( 330) = ( 0.4444444 -0.4444444 -0.0000000), wk = 0.0027435 k( 331) = ( 0.4444444 -0.4444444 0.1111111), wk = 0.0027435 k( 332) = ( 0.4444444 -0.4444444 0.2222222), wk = 0.0027435 k( 333) = ( 0.4444444 -0.4444444 0.3333333), wk = 0.0027435 k( 334) = ( 0.4444444 -0.4444444 0.4444444), wk = 0.0027435 k( 335) = ( 0.4444444 -0.4444444 -0.4444444), wk = 0.0027435 k( 336) = ( 0.4444444 -0.4444444 -0.3333333), wk = 0.0027435 k( 337) = ( 0.4444444 -0.4444444 -0.2222222), wk = 0.0027435 k( 338) = ( 0.4444444 -0.4444444 -0.1111111), wk = 0.0027435 k( 339) = ( 0.4444444 -0.3333333 0.0000000), wk = 0.0027435 k( 340) = ( 0.4444444 -0.3333333 0.1111111), wk = 0.0027435 k( 341) = ( 0.4444444 -0.3333333 0.2222222), wk = 0.0027435 k( 342) = ( 0.4444444 -0.3333333 0.3333333), wk = 0.0027435 k( 343) = ( 0.4444444 -0.3333333 0.4444444), wk = 0.0027435 k( 344) = ( 0.4444444 -0.3333333 -0.4444444), wk = 0.0027435 k( 345) = ( 0.4444444 -0.3333333 -0.3333333), wk = 0.0027435 k( 346) = ( 0.4444444 -0.3333333 -0.2222222), wk = 0.0027435 k( 347) = ( 0.4444444 -0.3333333 -0.1111111), wk = 0.0027435 k( 348) = ( 0.4444444 -0.2222222 0.0000000), wk = 0.0027435 k( 349) = ( 0.4444444 -0.2222222 0.1111111), wk = 0.0027435 k( 350) = ( 0.4444444 -0.2222222 0.2222222), wk = 0.0027435 k( 351) = ( 0.4444444 -0.2222222 0.3333333), wk = 0.0027435 k( 352) = ( 0.4444444 -0.2222222 0.4444444), wk = 0.0027435 k( 353) = ( 0.4444444 -0.2222222 -0.4444444), wk = 0.0027435 k( 354) = ( 0.4444444 -0.2222222 -0.3333333), wk = 0.0027435 k( 355) = ( 0.4444444 -0.2222222 -0.2222222), wk = 0.0027435 k( 356) = ( 0.4444444 -0.2222222 -0.1111111), wk = 0.0027435 k( 357) = ( 0.4444444 -0.1111111 0.0000000), wk = 0.0027435 k( 358) = ( 0.4444444 -0.1111111 0.1111111), wk = 0.0027435 k( 359) = ( 0.4444444 -0.1111111 0.2222222), wk = 0.0027435 k( 360) = ( 0.4444444 -0.1111111 0.3333333), wk = 0.0027435 k( 361) = ( 0.4444444 -0.1111111 0.4444444), wk = 0.0027435 k( 362) = ( 0.4444444 -0.1111111 -0.4444444), wk = 0.0027435 k( 363) = ( 0.4444444 -0.1111111 -0.3333333), wk = 0.0027435 k( 364) = ( 0.4444444 -0.1111111 -0.2222222), wk = 0.0027435 k( 365) = ( 0.4444444 -0.1111111 -0.1111111), wk = 0.0027435 Dense grid: 4977 G-vectors FFT dimensions: ( 24, 24, 24) Smooth grid: 3867 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 42, 14) NL pseudopotentials 0.01 Mb ( 21, 34) Each V/rho on FFT grid 0.01 Mb ( 576) Each G-vector array 0.00 Mb ( 139) G-vector shells 0.00 Mb ( 119) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 42, 56) Each subspace H/S matrix 0.00 Mb ( 14, 14) Each matrix 0.01 Mb ( 34, 2, 14) Arrays for rho mixing 0.07 Mb ( 576, 8) Initial potential from superposition of free atoms starting charge 5.99978, renormalised to 6.00000 Starting wfc are 8 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 2.2 secs per-process dynamical memory: 11.8 Mb Self-consistent Calculation iteration # 1 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.46E-05, avg # of iterations = 4.2 total cpu time spent up to now is 15.6 secs total energy = -28.50698639 Ry Harris-Foulkes estimate = -28.50718253 Ry estimated scf accuracy < 0.00210335 Ry iteration # 2 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-05, avg # of iterations = 1.0 total cpu time spent up to now is 18.7 secs total energy = -28.50706472 Ry Harris-Foulkes estimate = -28.50704826 Ry estimated scf accuracy < 0.00015246 Ry iteration # 3 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-06, avg # of iterations = 2.2 total cpu time spent up to now is 22.6 secs total energy = -28.50707662 Ry Harris-Foulkes estimate = -28.50707664 Ry estimated scf accuracy < 0.00000224 Ry iteration # 4 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-08, avg # of iterations = 2.7 total cpu time spent up to now is 27.2 secs total energy = -28.50707882 Ry Harris-Foulkes estimate = -28.50707884 Ry estimated scf accuracy < 0.00000004 Ry iteration # 5 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-10, avg # of iterations = 2.3 total cpu time spent up to now is 31.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 473 PWs) bands (ev): -4.9343 -4.9343 12.7250 12.7250 14.5100 14.5100 15.1218 15.1218 18.8206 18.8206 18.8310 18.8310 20.3997 20.3997 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1187 ( 473 PWs) bands (ev): -4.7044 -4.7044 11.4432 11.4432 13.6377 13.6377 14.7822 14.7822 19.1227 19.1227 20.1355 20.1355 21.8536 21.8536 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2374 ( 476 PWs) bands (ev): -4.0288 -4.0288 8.3091 8.3091 13.2880 13.2880 14.6370 14.6370 19.4651 19.4651 20.9428 20.9428 22.1782 22.1782 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3561 ( 472 PWs) bands (ev): -2.9814 -2.9814 5.3574 5.3574 13.1707 13.1707 14.6247 14.6247 18.9734 18.9734 19.9011 19.9011 23.7918 23.7918 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4748 ( 475 PWs) bands (ev): -1.9000 -1.9000 3.2883 3.2883 13.1396 13.1396 14.6967 14.6967 18.3711 18.3711 19.1572 19.1572 25.8203 25.8204 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1139 0.0334 ( 473 PWs) bands (ev): -4.7044 -4.7044 11.4432 11.4432 13.6377 13.6377 14.7822 14.7822 19.1227 19.1227 20.1355 20.1355 21.8536 21.8536 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1139 0.1521 ( 477 PWs) bands (ev): -4.3619 -4.3619 10.5043 10.5043 11.5813 11.5813 13.9316 13.9316 20.1954 20.1954 22.4733 22.4733 23.3629 23.3629 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1139 0.2708 ( 475 PWs) bands (ev): -3.5866 -3.5866 7.7275 7.7275 10.8389 10.8389 13.7076 13.7076 20.5585 20.5585 23.0271 23.0271 24.0564 24.0565 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 k = 0.0000 0.1139 0.3895 ( 475 PWs) bands (ev): -2.4852 -2.4852 4.9516 4.9516 10.9366 10.9366 13.7699 13.7699 19.8115 19.8115 22.3072 22.3072 24.9688 24.9688 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 k = 0.0000 0.1139 0.5082 ( 477 PWs) bands (ev): -1.5454 -1.5454 3.2550 3.2550 11.4408 11.4408 14.0423 14.0423 19.0777 19.0777 21.2555 21.2555 24.9521 24.9521 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1139-0.4414 ( 477 PWs) bands (ev): -1.9161 -1.9161 3.8524 3.8524 12.2281 12.2281 14.3910 14.3910 18.9239 18.9239 20.2826 20.2826 22.7333 22.7334 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1139-0.3227 ( 476 PWs) bands (ev): -3.0536 -3.0536 6.1906 6.1906 12.9897 12.9897 14.6824 14.6824 19.2496 19.2496 19.5321 19.5321 21.5110 21.5111 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1139-0.2040 ( 477 PWs) bands (ev): -4.0218 -4.0218 9.2279 9.2279 13.1932 13.1932 14.7521 14.7521 19.2938 19.2938 19.8066 19.8066 21.3150 21.3151 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1139-0.0853 ( 470 PWs) bands (ev): -4.5891 -4.5891 11.8120 11.8120 13.2406 13.2406 14.6384 14.6384 19.4673 19.4673 20.4740 20.4740 20.7837 20.7838 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2278 0.0668 ( 476 PWs) bands (ev): -4.0288 -4.0288 8.3091 8.3091 13.2880 13.2880 14.6370 14.6370 19.4651 19.4651 20.9428 20.9428 22.1782 22.1782 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2278 0.1855 ( 475 PWs) bands (ev): -3.5866 -3.5866 7.7275 7.7275 10.8389 10.8389 13.7076 13.7076 20.5585 20.5585 23.0271 23.0271 24.0564 24.0565 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 k = 0.0000 0.2278 0.3042 ( 479 PWs) bands (ev): -2.7339 -2.7339 7.3395 7.3395 7.9592 7.9592 13.5482 13.5482 21.0868 21.0868 23.2109 23.2109 25.9303 25.9304 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 k = 0.0000 0.2278 0.4229 ( 477 PWs) bands (ev): -1.6218 -1.6218 5.0226 5.0226 7.9801 7.9801 13.7356 13.7356 20.5767 20.5767 23.6032 23.6032 23.9606 23.9606 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 k = 0.0000 0.2278 0.5416 ( 480 PWs) bands (ev): -0.9043 -0.9043 3.7475 3.7475 8.7083 8.7083 14.1648 14.1648 19.7140 19.7140 20.8923 20.8923 24.4798 24.4799 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 k = 0.0000 0.2278-0.4079 ( 480 PWs) bands (ev): -1.5576 -1.5576 4.7965 4.7965 9.7358 9.7358 14.6556 14.6556 17.8961 17.8961 19.8978 19.8978 23.8991 23.8991 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 k = 0.0000 0.2278-0.2892 ( 483 PWs) bands (ev): -2.6860 -2.6860 7.2484 7.2484 10.5745 10.5745 14.9558 14.9558 16.4369 16.4369 20.3252 20.3252 22.4907 22.4907 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 k = 0.0000 0.2278-0.1706 ( 484 PWs) bands (ev): -3.5625 -3.5625 9.9303 9.9303 10.6592 10.6592 14.9051 14.9051 17.0050 17.0050 20.4311 20.4311 22.4468 22.4469 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 k = 0.0000 0.2278-0.0519 ( 477 PWs) bands (ev): -4.0218 -4.0218 9.2279 9.2279 13.1932 13.1932 14.7521 14.7521 19.2938 19.2938 19.8066 19.8066 21.3150 21.3150 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3417 0.1003 ( 472 PWs) bands (ev): -2.9814 -2.9814 5.3574 5.3574 13.1707 13.1707 14.6247 14.6247 18.9734 18.9734 19.9011 19.9011 23.7918 23.7918 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3417 0.2190 ( 475 PWs) bands (ev): -2.4852 -2.4852 4.9516 4.9516 10.9366 10.9366 13.7699 13.7699 19.8115 19.8115 22.3072 22.3072 24.9688 24.9689 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 k = 0.0000 0.3417 0.3376 ( 477 PWs) bands (ev): -1.6218 -1.6218 5.0226 5.0226 7.9801 7.9801 13.7356 13.7356 20.5767 20.5767 23.6032 23.6032 23.9606 23.9606 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 k = 0.0000 0.3417 0.4563 ( 484 PWs) bands (ev): -0.5792 -0.5792 5.2049 5.2049 5.9402 5.9402 14.0556 14.0556 20.1790 20.1790 21.4221 21.4221 23.2285 23.2285 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 k = 0.0000 0.3417 0.5750 ( 482 PWs) bands (ev): -0.0684 -0.0684 4.3517 4.3517 6.7634 6.7634 14.5777 14.5777 17.2382 17.2382 20.8892 20.8892 23.6630 23.6631 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 k = 0.0000 0.3417-0.3745 ( 484 PWs) bands (ev): -0.8302 -0.8302 5.3941 5.3941 7.9957 7.9957 14.7654 14.7654 15.2999 15.2999 20.6746 20.6746 22.9630 22.9630 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 k = 0.0000 0.3417-0.2558 ( 486 PWs) bands (ev): -1.9011 -1.9011 7.2951 7.2951 8.7346 8.7346 14.4848 14.4848 15.2853 15.2853 20.9777 20.9778 22.3670 22.3671 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 k = 0.0000 0.3417-0.1371 ( 483 PWs) bands (ev): -2.6860 -2.6860 7.2484 7.2484 10.5745 10.5745 14.9558 14.9558 16.4369 16.4369 20.3252 20.3252 22.4907 22.4908 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 k = 0.0000 0.3417-0.0184 ( 476 PWs) bands (ev): -3.0536 -3.0536 6.1906 6.1906 12.9897 12.9897 14.6824 14.6824 19.2496 19.2496 19.5321 19.5321 21.5110 21.5111 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4556 0.1337 ( 475 PWs) bands (ev): -1.9000 -1.9000 3.2883 3.2883 13.1396 13.1396 14.6967 14.6967 18.3711 18.3711 19.1572 19.1572 25.8203 25.8204 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4556 0.2524 ( 477 PWs) bands (ev): -1.5454 -1.5454 3.2550 3.2550 11.4408 11.4408 14.0423 14.0423 19.0777 19.0777 21.2555 21.2555 24.9521 24.9522 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4556 0.3711 ( 480 PWs) bands (ev): -0.9043 -0.9043 3.7475 3.7475 8.7083 8.7083 14.1648 14.1648 19.7140 19.7140 20.8923 20.8923 24.4798 24.4798 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 k = 0.0000 0.4556 0.4898 ( 482 PWs) bands (ev): -0.0684 -0.0684 4.3517 4.3517 6.7634 6.7634 14.5777 14.5777 17.2382 17.2382 20.8892 20.8892 23.6630 23.6632 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 k = 0.0000 0.4556 0.6085 ( 488 PWs) bands (ev): 0.5688 0.5688 3.9267 3.9267 7.1312 7.1312 14.3566 14.3566 15.2592 15.2592 20.8232 20.8232 24.2855 24.2855 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 k = 0.0000 0.4556-0.3411 ( 482 PWs) bands (ev): 0.1179 0.1179 4.4169 4.4169 7.9274 7.9274 13.3544 13.3544 15.4089 15.4089 20.6517 20.6517 23.6850 23.6850 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 k = 0.0000 0.4556-0.2224 ( 484 PWs) bands (ev): -0.8302 -0.8302 5.3941 5.3941 7.9957 7.9957 14.7654 14.7654 15.2999 15.2999 20.6746 20.6746 22.9630 22.9630 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 k = 0.0000 0.4556-0.1037 ( 480 PWs) bands (ev): -1.5576 -1.5576 4.7965 4.7965 9.7358 9.7358 14.6556 14.6556 17.8961 17.8961 19.8978 19.8978 23.8991 23.8991 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 k = 0.0000 0.4556 0.0150 ( 477 PWs) bands (ev): -1.9161 -1.9161 3.8524 3.8524 12.2281 12.2281 14.3910 14.3910 18.9239 18.9239 20.2826 20.2826 22.7334 22.7334 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0250 0.0334 ( 473 PWs) bands (ev): -4.7044 -4.7044 11.4432 11.4432 13.6377 13.6377 14.7822 14.7822 19.1227 19.1227 20.1355 20.1355 21.8536 21.8536 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0250 0.1521 ( 477 PWs) bands (ev): -4.3619 -4.3619 10.5043 10.5043 11.5813 11.5813 13.9316 13.9316 20.1954 20.1954 22.4733 22.4733 23.3629 23.3629 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0250 0.2708 ( 475 PWs) bands (ev): -3.5866 -3.5866 7.7275 7.7275 10.8389 10.8389 13.7076 13.7076 20.5585 20.5585 23.0271 23.0271 24.0564 24.0564 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 k = 0.1111 0.0250 0.3895 ( 475 PWs) bands (ev): -2.4852 -2.4852 4.9516 4.9516 10.9366 10.9366 13.7699 13.7699 19.8115 19.8115 22.3072 22.3072 24.9687 24.9688 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 k = 0.1111 0.0250 0.5082 ( 477 PWs) bands (ev): -1.5454 -1.5454 3.2550 3.2550 11.4408 11.4408 14.0423 14.0423 19.0777 19.0777 21.2555 21.2555 24.9521 24.9522 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0250-0.4414 ( 477 PWs) bands (ev): -1.9161 -1.9161 3.8524 3.8524 12.2281 12.2281 14.3910 14.3910 18.9239 18.9239 20.2826 20.2826 22.7333 22.7334 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0250-0.3227 ( 476 PWs) bands (ev): -3.0536 -3.0536 6.1906 6.1906 12.9897 12.9897 14.6824 14.6824 19.2496 19.2496 19.5321 19.5321 21.5110 21.5110 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0250-0.2040 ( 477 PWs) bands (ev): -4.0218 -4.0218 9.2279 9.2279 13.1932 13.1932 14.7521 14.7521 19.2938 19.2938 19.8066 19.8066 21.3150 21.3151 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0250-0.0853 ( 470 PWs) bands (ev): -4.5891 -4.5891 11.8120 11.8120 13.2406 13.2406 14.6384 14.6384 19.4673 19.4673 20.4739 20.4740 20.7837 20.7837 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1389 0.0668 ( 477 PWs) bands (ev): -4.3619 -4.3619 10.5043 10.5043 11.5813 11.5813 13.9316 13.9316 20.1954 20.1954 22.4733 22.4733 23.3629 23.3629 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1389 0.1855 ( 470 PWs) bands (ev): -3.9122 -3.9122 9.6852 9.6852 10.8330 10.8330 11.2306 11.2306 23.0942 23.0942 23.6132 23.6132 25.8149 25.8150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1389 0.3042 ( 476 PWs) bands (ev): -3.0488 -3.0488 7.2573 7.2573 10.0571 10.0571 10.8998 10.8998 23.5427 23.5427 24.5400 24.5400 27.3970 27.3973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1389 0.4229 ( 473 PWs) bands (ev): -1.9255 -1.9255 4.6943 4.6943 10.2760 10.2760 11.1505 11.1505 22.7803 22.7803 23.2659 23.2659 26.6470 26.6471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4098 0.4098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1389 0.5416 ( 479 PWs) bands (ev): -1.2156 -1.2156 3.4508 3.4508 10.9444 10.9444 11.7941 11.7941 21.4658 21.4658 22.0236 22.0236 24.2526 24.2526 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 k = 0.1111 0.1389-0.4079 ( 479 PWs) bands (ev): -1.8918 -1.8918 4.5645 4.5645 11.9045 11.9045 12.7123 12.7123 19.6659 19.6659 20.9078 20.9078 22.0900 22.0900 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1389-0.2892 ( 482 PWs) bands (ev): -3.0266 -3.0266 7.0843 7.0843 12.7239 12.7239 13.5246 13.5246 18.3106 18.3106 19.6563 19.6563 21.4687 21.4688 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1389-0.1706 ( 484 PWs) bands (ev): -3.9031 -3.9031 10.0997 10.0997 12.6923 12.6923 13.4163 13.4163 18.7237 18.7237 19.8323 19.8323 21.5540 21.5540 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1389-0.0519 ( 479 PWs) bands (ev): -4.3598 -4.3598 11.2849 11.2849 12.4387 12.4387 13.8616 13.8616 20.2846 20.2846 20.8673 20.8673 21.3814 21.3814 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2528 0.1003 ( 475 PWs) bands (ev): -3.5866 -3.5866 7.7275 7.7275 10.8389 10.8389 13.7076 13.7076 20.5585 20.5585 23.0271 23.0271 24.0564 24.0565 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 k = 0.1111 0.2528 0.2190 ( 476 PWs) bands (ev): -3.0488 -3.0488 7.2573 7.2573 10.0571 10.0571 10.8998 10.8998 23.5427 23.5427 24.5400 24.5400 27.3970 27.3974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2528 0.3376 ( 480 PWs) bands (ev): -2.1287 -2.1287 7.0239 7.0239 7.5933 7.5933 10.4711 10.4711 24.3899 24.3899 26.2265 26.2265 26.8238 26.8238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2528 0.4563 ( 479 PWs) bands (ev): -1.0388 -1.0388 4.9214 4.9214 7.7748 7.7748 10.8328 10.8328 22.5089 22.5089 24.0601 24.0601 26.2646 26.2646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2528 0.5750 ( 481 PWs) bands (ev): -0.6069 -0.6069 4.1207 4.1207 8.6385 8.6385 11.5972 11.5972 19.4685 19.4685 22.2173 22.2173 24.1478 24.1478 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 k = 0.1111 0.2528-0.3745 ( 482 PWs) bands (ev): -1.4676 -1.4676 5.5409 5.5409 9.7259 9.7259 12.5934 12.5934 17.0147 17.0147 20.0861 20.0861 23.2353 23.2353 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 k = 0.1111 0.2528-0.2558 ( 482 PWs) bands (ev): -2.5564 -2.5564 8.0653 8.0653 10.3557 10.3557 13.2601 13.2601 16.0250 16.0250 18.9344 18.9344 22.8913 22.8913 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 k = 0.1111 0.2528-0.1371 ( 484 PWs) bands (ev): -3.3354 -3.3354 9.6080 9.6080 11.1075 11.1075 12.9207 12.9207 17.3346 17.3346 19.6819 19.6819 22.6968 22.6968 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9426 0.9426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2528-0.0184 ( 480 PWs) bands (ev): -3.6862 -3.6862 8.5888 8.5888 11.6260 11.6260 14.1993 14.1993 19.9914 19.9914 20.4264 20.4264 21.8233 21.8233 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3667 0.1337 ( 475 PWs) bands (ev): -2.4852 -2.4852 4.9516 4.9516 10.9366 10.9366 13.7699 13.7699 19.8115 19.8115 22.3072 22.3072 24.9688 24.9688 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 k = 0.1111 0.3667 0.2524 ( 473 PWs) bands (ev): -1.9255 -1.9255 4.6943 4.6943 10.2760 10.2760 11.1505 11.1505 22.7803 22.7803 23.2659 23.2659 26.6471 26.6473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4098 0.4098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3667 0.3711 ( 479 PWs) bands (ev): -1.0388 -1.0388 4.9214 4.9214 7.7748 7.7748 10.8328 10.8328 22.5089 22.5089 24.0601 24.0601 26.2646 26.2647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3667 0.4898 ( 482 PWs) bands (ev): -0.0604 -0.0604 5.0832 5.0832 6.1447 6.1447 11.3137 11.3137 19.2100 19.2100 23.6308 23.6308 25.8072 25.8073 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 k = 0.1111 0.3667 0.6085 ( 483 PWs) bands (ev): 0.2096 0.2096 4.5847 4.5847 7.1054 7.1054 12.1734 12.1734 16.2619 16.2619 21.8662 21.8662 24.2935 24.2935 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 k = 0.1111 0.3667-0.3411 ( 488 PWs) bands (ev): -0.6666 -0.6666 5.7909 5.7909 8.2877 8.2877 13.1728 13.1728 14.3951 14.3951 19.8950 19.8950 23.4922 23.4922 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 k = 0.1111 0.3667-0.2224 ( 488 PWs) bands (ev): -1.6798 -1.6798 7.3177 7.3177 8.9057 8.9057 13.5194 13.5194 14.8757 14.8757 19.2243 19.2243 22.8745 22.8745 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 k = 0.1111 0.3667-0.1037 ( 483 PWs) bands (ev): -2.3709 -2.3709 6.7127 6.7127 10.9391 10.9391 13.0106 13.0106 17.2724 17.2724 20.4740 20.4740 22.3693 22.3694 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 k = 0.1111 0.3667 0.0150 ( 480 PWs) bands (ev): -2.6426 -2.6426 5.6716 5.6716 11.5901 11.5901 13.9705 13.9705 19.6419 19.6419 20.9162 20.9162 22.5089 22.5089 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4806 0.1671 ( 477 PWs) bands (ev): -1.5454 -1.5454 3.2550 3.2550 11.4408 11.4408 14.0423 14.0423 19.0777 19.0777 21.2555 21.2555 24.9521 24.9521 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4806 0.2858 ( 479 PWs) bands (ev): -1.2156 -1.2156 3.4508 3.4508 10.9444 10.9444 11.7941 11.7941 21.4658 21.4658 22.0236 22.0236 24.2526 24.2526 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 k = 0.1111 0.4806 0.4045 ( 481 PWs) bands (ev): -0.6069 -0.6069 4.1207 4.1207 8.6385 8.6385 11.5972 11.5972 19.4685 19.4685 22.2173 22.2173 24.1478 24.1478 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 k = 0.1111 0.4806 0.5232 ( 483 PWs) bands (ev): 0.2096 0.2096 4.5847 4.5847 7.1054 7.1054 12.1734 12.1734 16.2619 16.2619 21.8662 21.8662 24.2935 24.2935 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 k = 0.1111 0.4806 0.6419 ( 492 PWs) bands (ev): 0.8104 0.8104 4.0272 4.0272 7.6782 7.6782 13.0773 13.0773 13.9036 13.9036 21.4624 21.4624 22.6647 22.6648 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 k = 0.1111 0.4806-0.3077 ( 489 PWs) bands (ev): 0.3227 0.3227 4.6152 4.6152 7.9321 7.9321 13.5536 13.5536 14.0978 14.0978 20.2277 20.2277 22.1759 22.1759 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 k = 0.1111 0.4806-0.1890 ( 484 PWs) bands (ev): -0.5775 -0.5775 5.2564 5.2564 8.0678 8.0678 13.9527 13.9527 15.9335 15.9335 20.0141 20.0141 21.8534 21.8534 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 k = 0.1111 0.4806-0.0703 ( 483 PWs) bands (ev): -1.2461 -1.2461 4.4426 4.4426 10.0925 10.0925 13.3064 13.3064 18.8082 18.8082 20.9379 20.9379 22.1604 22.1604 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 k = 0.1111 0.4806 0.0484 ( 481 PWs) bands (ev): -1.5665 -1.5665 3.6163 3.6163 11.7818 11.7818 13.4346 13.4346 19.9872 19.9872 20.7237 20.7237 23.3960 23.3962 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4306-0.1003 ( 477 PWs) bands (ev): -1.9161 -1.9161 3.8524 3.8524 12.2281 12.2281 14.3910 14.3910 18.9239 18.9239 20.2826 20.2826 22.7333 22.7334 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4306 0.0184 ( 479 PWs) bands (ev): -1.8918 -1.8918 4.5645 4.5645 11.9045 11.9045 12.7123 12.7123 19.6659 19.6659 20.9078 20.9078 22.0900 22.0900 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4306 0.1371 ( 482 PWs) bands (ev): -1.4676 -1.4676 5.5409 5.5409 9.7259 9.7259 12.5934 12.5934 17.0147 17.0147 20.0861 20.0861 23.2353 23.2353 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 k = 0.1111-0.4306 0.2558 ( 488 PWs) bands (ev): -0.6666 -0.6666 5.7909 5.7909 8.2877 8.2877 13.1728 13.1728 14.3951 14.3951 19.8950 19.8950 23.4922 23.4922 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 k = 0.1111-0.4306 0.3745 ( 489 PWs) bands (ev): 0.3227 0.3227 4.6152 4.6152 7.9321 7.9321 13.5536 13.5536 14.0978 14.0978 20.2277 20.2278 22.1759 22.1759 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 k = 0.1111-0.4306-0.5750 ( 484 PWs) bands (ev): 0.6922 0.6922 4.2614 4.2614 6.8485 6.8485 14.3539 14.3539 15.6311 15.6311 20.6253 20.6253 21.2185 21.2185 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 k = 0.1111-0.4306-0.4563 ( 487 PWs) bands (ev): -0.0203 -0.0203 4.4993 4.4993 6.9392 6.9392 14.4369 14.4369 18.2591 18.2591 20.1936 20.1936 21.4447 21.4447 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 k = 0.1111-0.4306-0.3376 ( 484 PWs) bands (ev): -0.8985 -0.8985 3.9002 3.9002 9.1993 9.1993 13.8303 13.8303 19.8056 19.8056 21.6082 21.6082 22.0080 22.0080 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 k = 0.1111-0.4306-0.2190 ( 481 PWs) bands (ev): -1.5665 -1.5665 3.6163 3.6163 11.7818 11.7818 13.4346 13.4346 19.9872 19.9872 20.7237 20.7237 23.3960 23.3961 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3167-0.0668 ( 476 PWs) bands (ev): -3.0536 -3.0536 6.1906 6.1906 12.9897 12.9897 14.6824 14.6824 19.2496 19.2496 19.5321 19.5321 21.5110 21.5110 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3167 0.0519 ( 482 PWs) bands (ev): -3.0266 -3.0266 7.0843 7.0843 12.7239 12.7239 13.5246 13.5246 18.3106 18.3106 19.6563 19.6563 21.4687 21.4688 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3167 0.1706 ( 482 PWs) bands (ev): -2.5564 -2.5564 8.0653 8.0653 10.3557 10.3557 13.2601 13.2601 16.0250 16.0250 18.9344 18.9344 22.8913 22.8913 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 k = 0.1111-0.3167 0.2892 ( 488 PWs) bands (ev): -1.6798 -1.6798 7.3177 7.3177 8.9057 8.9057 13.5194 13.5194 14.8757 14.8757 19.2243 19.2243 22.8745 22.8745 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 k = 0.1111-0.3167 0.4079 ( 484 PWs) bands (ev): -0.5775 -0.5775 5.2564 5.2564 8.0678 8.0678 13.9527 13.9527 15.9335 15.9335 20.0141 20.0141 21.8534 21.8535 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 k = 0.1111-0.3167-0.5416 ( 487 PWs) bands (ev): -0.0203 -0.0203 4.4993 4.4993 6.9392 6.9392 14.4369 14.4369 18.2591 18.2591 20.1936 20.1936 21.4447 21.4448 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 k = 0.1111-0.3167-0.4229 ( 484 PWs) bands (ev): -0.7686 -0.7686 5.7296 5.7296 6.2873 6.2873 14.6273 14.6273 19.7599 19.7599 20.5079 20.5079 21.5121 21.5121 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 k = 0.1111-0.3167-0.3042 ( 480 PWs) bands (ev): -1.8342 -1.8342 5.6013 5.6013 8.6162 8.6162 14.3406 14.3406 19.6602 19.6602 20.9357 20.9357 23.3274 23.3274 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 k = 0.1111-0.3167-0.1855 ( 480 PWs) bands (ev): -2.6426 -2.6426 5.6716 5.6716 11.5901 11.5901 13.9705 13.9705 19.6419 19.6419 20.9162 20.9162 22.5089 22.5089 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2028-0.0334 ( 477 PWs) bands (ev): -4.0218 -4.0218 9.2279 9.2279 13.1932 13.1932 14.7521 14.7521 19.2938 19.2938 19.8066 19.8066 21.3150 21.3150 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2028 0.0853 ( 484 PWs) bands (ev): -3.9031 -3.9031 10.0997 10.0997 12.6923 12.6923 13.4163 13.4163 18.7237 18.7237 19.8323 19.8323 21.5540 21.5542 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2028 0.2040 ( 484 PWs) bands (ev): -3.3354 -3.3354 9.6080 9.6080 11.1075 11.1075 12.9207 12.9207 17.3346 17.3346 19.6819 19.6819 22.6967 22.6968 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9426 0.9426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2028 0.3227 ( 483 PWs) bands (ev): -2.3709 -2.3709 6.7127 6.7127 10.9391 10.9391 13.0106 13.0106 17.2724 17.2724 20.4740 20.4740 22.3693 22.3694 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 k = 0.1111-0.2028 0.4414 ( 483 PWs) bands (ev): -1.2461 -1.2461 4.4426 4.4426 10.0925 10.0925 13.3064 13.3064 18.8082 18.8082 20.9379 20.9379 22.1604 22.1604 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 k = 0.1111-0.2028-0.5082 ( 484 PWs) bands (ev): -0.8985 -0.8985 3.9002 3.9002 9.1993 9.1993 13.8303 13.8303 19.8056 19.8056 21.6082 21.6082 22.0080 22.0080 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 k = 0.1111-0.2028-0.3895 ( 480 PWs) bands (ev): -1.8342 -1.8342 5.6013 5.6013 8.6162 8.6162 14.3406 14.3406 19.6602 19.6602 20.9357 20.9357 23.3274 23.3274 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 k = 0.1111-0.2028-0.2708 ( 484 PWs) bands (ev): -2.9217 -2.9217 8.0898 8.0898 8.7267 8.7267 14.4559 14.4559 20.0852 20.0852 20.4407 20.4407 21.9926 21.9926 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 k = 0.1111-0.2028-0.1521 ( 480 PWs) bands (ev): -3.6862 -3.6862 8.5888 8.5888 11.6260 11.6260 14.1993 14.1993 19.9914 19.9914 20.4264 20.4264 21.8233 21.8233 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0889-0.0000 ( 470 PWs) bands (ev): -4.5891 -4.5891 11.8120 11.8120 13.2406 13.2406 14.6384 14.6384 19.4673 19.4673 20.4739 20.4740 20.7837 20.7838 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0889 0.1187 ( 479 PWs) bands (ev): -4.3598 -4.3598 11.2849 11.2849 12.4387 12.4387 13.8616 13.8616 20.2846 20.2847 20.8673 20.8673 21.3813 21.3814 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0889 0.2374 ( 480 PWs) bands (ev): -3.6862 -3.6862 8.5888 8.5888 11.6260 11.6260 14.1993 14.1993 19.9914 19.9914 20.4264 20.4264 21.8233 21.8233 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0889 0.3561 ( 480 PWs) bands (ev): -2.6426 -2.6426 5.6716 5.6716 11.5901 11.5901 13.9705 13.9705 19.6419 19.6419 20.9162 20.9162 22.5089 22.5089 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0889 0.4748 ( 481 PWs) bands (ev): -1.5665 -1.5665 3.6163 3.6163 11.7818 11.7818 13.4346 13.4346 19.9872 19.9872 20.7237 20.7237 23.3960 23.3960 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0889-0.4748 ( 481 PWs) bands (ev): -1.5665 -1.5665 3.6163 3.6163 11.7818 11.7818 13.4346 13.4346 19.9872 19.9872 20.7237 20.7237 23.3960 23.3960 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0889-0.3561 ( 480 PWs) bands (ev): -2.6426 -2.6426 5.6716 5.6716 11.5901 11.5901 13.9705 13.9705 19.6419 19.6419 20.9162 20.9162 22.5089 22.5089 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0889-0.2374 ( 480 PWs) bands (ev): -3.6862 -3.6862 8.5888 8.5888 11.6260 11.6260 14.1993 14.1993 19.9914 19.9914 20.4264 20.4264 21.8233 21.8234 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0889-0.1187 ( 479 PWs) bands (ev): -4.3598 -4.3598 11.2849 11.2849 12.4387 12.4387 13.8616 13.8616 20.2846 20.2846 20.8673 20.8673 21.3814 21.3815 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0500 0.0668 ( 476 PWs) bands (ev): -4.0288 -4.0288 8.3091 8.3091 13.2880 13.2880 14.6370 14.6370 19.4651 19.4651 20.9428 20.9428 22.1782 22.1782 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0500 0.1855 ( 475 PWs) bands (ev): -3.5866 -3.5866 7.7275 7.7275 10.8389 10.8389 13.7076 13.7076 20.5585 20.5585 23.0271 23.0271 24.0564 24.0564 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 k = 0.2222 0.0500 0.3042 ( 479 PWs) bands (ev): -2.7339 -2.7339 7.3395 7.3395 7.9592 7.9592 13.5482 13.5482 21.0868 21.0868 23.2109 23.2109 25.9303 25.9303 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 k = 0.2222 0.0500 0.4229 ( 477 PWs) bands (ev): -1.6218 -1.6218 5.0226 5.0226 7.9801 7.9801 13.7356 13.7356 20.5767 20.5767 23.6032 23.6032 23.9606 23.9606 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 k = 0.2222 0.0500 0.5416 ( 480 PWs) bands (ev): -0.9043 -0.9043 3.7475 3.7475 8.7083 8.7083 14.1648 14.1648 19.7140 19.7140 20.8923 20.8923 24.4798 24.4798 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 k = 0.2222 0.0500-0.4079 ( 480 PWs) bands (ev): -1.5576 -1.5576 4.7965 4.7965 9.7358 9.7358 14.6556 14.6556 17.8961 17.8961 19.8978 19.8978 23.8991 23.8991 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 k = 0.2222 0.0500-0.2892 ( 483 PWs) bands (ev): -2.6860 -2.6860 7.2484 7.2484 10.5745 10.5745 14.9558 14.9558 16.4369 16.4369 20.3252 20.3252 22.4907 22.4907 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 k = 0.2222 0.0500-0.1706 ( 484 PWs) bands (ev): -3.5625 -3.5625 9.9303 9.9303 10.6592 10.6592 14.9051 14.9051 17.0050 17.0050 20.4311 20.4311 22.4468 22.4469 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 k = 0.2222 0.0500-0.0519 ( 477 PWs) bands (ev): -4.0218 -4.0218 9.2279 9.2279 13.1932 13.1932 14.7521 14.7521 19.2938 19.2938 19.8066 19.8066 21.3150 21.3150 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1639 0.1003 ( 475 PWs) bands (ev): -3.5866 -3.5866 7.7275 7.7275 10.8389 10.8389 13.7076 13.7076 20.5585 20.5585 23.0271 23.0271 24.0563 24.0564 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 k = 0.2222 0.1639 0.2190 ( 476 PWs) bands (ev): -3.0488 -3.0488 7.2573 7.2573 10.0571 10.0571 10.8998 10.8998 23.5427 23.5427 24.5400 24.5400 27.3970 27.3971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1639 0.3376 ( 480 PWs) bands (ev): -2.1287 -2.1287 7.0239 7.0239 7.5933 7.5933 10.4711 10.4711 24.3899 24.3899 26.2264 26.2265 26.8237 26.8238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1639 0.4563 ( 479 PWs) bands (ev): -1.0388 -1.0388 4.9214 4.9214 7.7748 7.7748 10.8328 10.8328 22.5089 22.5089 24.0601 24.0601 26.2646 26.2646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1639 0.5750 ( 481 PWs) bands (ev): -0.6069 -0.6069 4.1207 4.1207 8.6385 8.6385 11.5972 11.5972 19.4685 19.4685 22.2173 22.2173 24.1478 24.1478 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 k = 0.2222 0.1639-0.3745 ( 482 PWs) bands (ev): -1.4676 -1.4676 5.5410 5.5410 9.7259 9.7259 12.5934 12.5934 17.0147 17.0147 20.0861 20.0861 23.2353 23.2353 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 k = 0.2222 0.1639-0.2558 ( 482 PWs) bands (ev): -2.5564 -2.5564 8.0653 8.0653 10.3557 10.3557 13.2601 13.2601 16.0250 16.0250 18.9344 18.9344 22.8913 22.8913 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 k = 0.2222 0.1639-0.1371 ( 484 PWs) bands (ev): -3.3354 -3.3354 9.6080 9.6080 11.1075 11.1075 12.9207 12.9207 17.3346 17.3346 19.6819 19.6819 22.6967 22.6968 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9426 0.9426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1639-0.0184 ( 480 PWs) bands (ev): -3.6862 -3.6862 8.5888 8.5888 11.6260 11.6260 14.1993 14.1993 19.9914 19.9914 20.4264 20.4264 21.8233 21.8234 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2778 0.1337 ( 479 PWs) bands (ev): -2.7339 -2.7339 7.3395 7.3395 7.9592 7.9592 13.5482 13.5482 21.0868 21.0868 23.2109 23.2109 25.9303 25.9303 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 k = 0.2222 0.2778 0.2524 ( 480 PWs) bands (ev): -2.1287 -2.1287 7.0239 7.0239 7.5933 7.5933 10.4711 10.4711 24.3899 24.3899 26.2264 26.2265 26.8238 26.8238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2778 0.3711 ( 484 PWs) bands (ev): -1.1826 -1.1826 7.0185 7.0185 7.5969 7.5969 7.7962 7.7962 24.2917 24.2917 26.0468 26.0468 26.1747 26.1747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2778 0.4898 ( 486 PWs) bands (ev): -0.1722 -0.1722 5.2751 5.2751 7.8664 7.8664 8.2735 8.2735 21.2658 21.2658 22.5437 22.5437 25.0704 25.0704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2778 0.6085 ( 484 PWs) bands (ev): -0.0105 -0.0105 4.8524 4.8524 8.7651 8.7651 9.3153 9.3153 18.2907 18.2907 19.5166 19.5166 24.7533 24.7534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2778-0.3411 ( 484 PWs) bands (ev): -0.9640 -0.9640 6.4238 6.4238 9.7221 9.7221 10.4989 10.4989 16.1947 16.1947 17.2918 17.2918 24.9182 24.9182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2778-0.2224 ( 490 PWs) bands (ev): -1.9867 -1.9867 8.8331 8.8331 10.1432 10.1432 10.6724 10.6724 16.2405 16.2405 16.5259 16.5259 25.5073 25.5074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2778-0.1037 ( 485 PWs) bands (ev): -2.6689 -2.6689 9.1190 9.1190 9.7507 9.7507 11.9637 11.9637 17.6757 17.6757 18.5703 18.5703 23.7955 23.7955 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 k = 0.2222 0.2778 0.0150 ( 484 PWs) bands (ev): -2.9217 -2.9217 8.0898 8.0898 8.7267 8.7267 14.4559 14.4559 20.0852 20.0852 20.4407 20.4407 21.9926 21.9926 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 k = 0.2222 0.3917 0.1671 ( 477 PWs) bands (ev): -1.6218 -1.6218 5.0226 5.0226 7.9801 7.9801 13.7356 13.7356 20.5767 20.5767 23.6032 23.6032 23.9606 23.9606 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 k = 0.2222 0.3917 0.2858 ( 479 PWs) bands (ev): -1.0388 -1.0388 4.9214 4.9214 7.7748 7.7748 10.8328 10.8328 22.5089 22.5089 24.0601 24.0601 26.2646 26.2646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3917 0.4045 ( 486 PWs) bands (ev): -0.1722 -0.1722 5.2751 5.2751 7.8664 7.8664 8.2735 8.2735 21.2658 21.2658 22.5437 22.5437 25.0704 25.0704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3917 0.5232 ( 487 PWs) bands (ev): 0.7187 0.7187 5.3784 5.3784 6.7336 6.7336 8.8430 8.8430 18.3749 18.3749 21.2133 21.2133 22.0765 22.0765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3917 0.6419 ( 486 PWs) bands (ev): 0.8185 0.8185 5.1274 5.1274 7.6458 7.6458 9.9672 9.9672 15.7192 15.7192 18.7307 18.7307 21.6232 21.6232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3917-0.3077 ( 485 PWs) bands (ev): -0.0875 -0.0875 6.4081 6.4081 8.5555 8.5555 10.8436 10.8436 14.5673 14.5673 16.9186 16.9186 21.9973 21.9973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3917-0.1890 ( 489 PWs) bands (ev): -1.0309 -1.0309 7.4411 7.4411 9.2864 9.2864 10.6688 10.6688 15.4965 15.4965 17.3296 17.3296 22.8382 22.8382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3917-0.0703 ( 484 PWs) bands (ev): -1.6379 -1.6379 6.5610 6.5610 9.5391 9.5391 11.9180 11.9180 17.4279 17.4279 20.0116 20.0116 23.5642 23.5644 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 k = 0.2222 0.3917 0.0484 ( 480 PWs) bands (ev): -1.8342 -1.8342 5.6013 5.6013 8.6162 8.6162 14.3406 14.3406 19.6602 19.6602 20.9357 20.9357 23.3274 23.3274 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 k = 0.2222 0.5056 0.2005 ( 480 PWs) bands (ev): -0.9043 -0.9043 3.7475 3.7475 8.7083 8.7083 14.1648 14.1648 19.7140 19.7140 20.8923 20.8923 24.4798 24.4798 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 k = 0.2222 0.5056 0.3192 ( 481 PWs) bands (ev): -0.6069 -0.6069 4.1207 4.1207 8.6385 8.6385 11.5972 11.5972 19.4685 19.4685 22.2173 22.2173 24.1478 24.1478 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 k = 0.2222 0.5056 0.4379 ( 484 PWs) bands (ev): -0.0105 -0.0105 4.8524 4.8524 8.7651 8.7651 9.3153 9.3153 18.2907 18.2907 19.5166 19.5166 24.7533 24.7534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5056 0.5566 ( 486 PWs) bands (ev): 0.8185 0.8185 5.1274 5.1274 7.6458 7.6458 9.9672 9.9672 15.7192 15.7192 18.7307 18.7307 21.6232 21.6232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5056 0.6753 ( 489 PWs) bands (ev): 1.4185 1.4185 4.5468 4.5468 8.0627 8.0627 10.9130 10.9130 14.0249 14.0249 18.7261 18.7261 19.1530 19.1530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5056-0.2743 ( 487 PWs) bands (ev): 0.9244 0.9244 5.1775 5.1775 7.9847 7.9847 11.3449 11.3449 14.6916 14.6916 17.5648 17.5648 19.6414 19.6414 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 k = 0.2222 0.5056-0.1556 ( 486 PWs) bands (ev): 0.0618 0.0618 5.4182 5.4182 8.5300 8.5300 11.1994 11.1994 16.2409 16.2409 18.5417 18.5417 21.0477 21.0477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0188 0.0188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5056-0.0369 ( 482 PWs) bands (ev): -0.5781 -0.5781 4.5555 4.5555 9.8415 9.8415 11.3638 11.3638 18.3524 18.3524 20.6136 20.6136 23.2868 23.2869 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 k = 0.2222 0.5056 0.0818 ( 484 PWs) bands (ev): -0.8985 -0.8985 3.9002 3.9002 9.1993 9.1993 13.8303 13.8303 19.8056 19.8056 21.6082 21.6082 22.0080 22.0080 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 k = 0.2222-0.4055-0.0668 ( 480 PWs) bands (ev): -1.5576 -1.5576 4.7965 4.7965 9.7358 9.7358 14.6556 14.6556 17.8961 17.8961 19.8978 19.8978 23.8991 23.8991 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 k = 0.2222-0.4055 0.0519 ( 482 PWs) bands (ev): -1.4676 -1.4676 5.5409 5.5409 9.7259 9.7259 12.5934 12.5934 17.0147 17.0147 20.0861 20.0861 23.2353 23.2353 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 k = 0.2222-0.4055 0.1706 ( 484 PWs) bands (ev): -0.9640 -0.9640 6.4238 6.4238 9.7221 9.7221 10.4989 10.4989 16.1947 16.1947 17.2918 17.2918 24.9182 24.9182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4055 0.2892 ( 485 PWs) bands (ev): -0.0875 -0.0875 6.4081 6.4081 8.5555 8.5555 10.8436 10.8436 14.5673 14.5673 16.9186 16.9186 21.9973 21.9973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4055 0.4079 ( 487 PWs) bands (ev): 0.9244 0.9244 5.1775 5.1775 7.9847 7.9847 11.3449 11.3449 14.6916 14.6916 17.5648 17.5648 19.6414 19.6414 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 k = 0.2222-0.4055-0.5416 ( 483 PWs) bands (ev): 1.1609 1.1609 4.9771 4.9771 6.9734 6.9734 11.9297 11.9297 16.2710 16.2710 17.4108 17.4108 19.9782 19.9782 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 k = 0.2222-0.4055-0.4229 ( 484 PWs) bands (ev): 0.3419 0.3419 5.0504 5.0504 7.5899 7.5899 11.8549 11.8549 17.2619 17.2619 18.5196 18.5196 22.5980 22.5981 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 k = 0.2222-0.4055-0.3042 ( 482 PWs) bands (ev): -0.5781 -0.5781 4.5555 4.5555 9.8415 9.8415 11.3638 11.3638 18.3524 18.3524 20.6136 20.6136 23.2868 23.2869 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 k = 0.2222-0.4055-0.1855 ( 483 PWs) bands (ev): -1.2461 -1.2461 4.4426 4.4426 10.0925 10.0925 13.3064 13.3064 18.8082 18.8082 20.9379 20.9379 22.1604 22.1605 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 k = 0.2222-0.2916-0.0334 ( 483 PWs) bands (ev): -2.6860 -2.6860 7.2484 7.2484 10.5745 10.5745 14.9558 14.9558 16.4369 16.4369 20.3252 20.3252 22.4907 22.4907 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 k = 0.2222-0.2916 0.0853 ( 482 PWs) bands (ev): -2.5564 -2.5564 8.0653 8.0653 10.3557 10.3557 13.2601 13.2601 16.0250 16.0250 18.9344 18.9344 22.8913 22.8913 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 k = 0.2222-0.2916 0.2040 ( 490 PWs) bands (ev): -1.9867 -1.9867 8.8331 8.8331 10.1432 10.1432 10.6724 10.6724 16.2405 16.2405 16.5259 16.5259 25.5073 25.5073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2916 0.3227 ( 489 PWs) bands (ev): -1.0309 -1.0309 7.4411 7.4411 9.2864 9.2864 10.6688 10.6688 15.4965 15.4965 17.3296 17.3296 22.8382 22.8382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2916 0.4414 ( 486 PWs) bands (ev): 0.0618 0.0618 5.4182 5.4182 8.5300 8.5300 11.1994 11.1994 16.2409 16.2409 18.5417 18.5417 21.0477 21.0477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0188 0.0188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2916-0.5082 ( 484 PWs) bands (ev): 0.3419 0.3419 5.0504 5.0504 7.5899 7.5899 11.8549 11.8549 17.2619 17.2619 18.5196 18.5196 22.5981 22.5981 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 k = 0.2222-0.2916-0.3895 ( 486 PWs) bands (ev): -0.5890 -0.5890 6.5788 6.5788 7.1296 7.1296 12.1947 12.1947 16.9001 16.9001 20.2492 20.2492 22.7290 22.7290 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 k = 0.2222-0.2916-0.2708 ( 484 PWs) bands (ev): -1.6379 -1.6379 6.5610 6.5610 9.5391 9.5391 11.9180 11.9180 17.4279 17.4279 20.0116 20.0116 23.5642 23.5642 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 k = 0.2222-0.2916-0.1521 ( 483 PWs) bands (ev): -2.3709 -2.3709 6.7127 6.7127 10.9391 10.9391 13.0106 13.0106 17.2724 17.2724 20.4740 20.4740 22.3693 22.3694 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 k = 0.2222-0.1777-0.0000 ( 484 PWs) bands (ev): -3.5625 -3.5625 9.9303 9.9303 10.6592 10.6592 14.9051 14.9051 17.0050 17.0050 20.4311 20.4311 22.4468 22.4471 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 k = 0.2222-0.1777 0.1187 ( 484 PWs) bands (ev): -3.3354 -3.3354 9.6080 9.6080 11.1075 11.1075 12.9207 12.9207 17.3346 17.3346 19.6819 19.6819 22.6967 22.6968 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9426 0.9426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1777 0.2374 ( 485 PWs) bands (ev): -2.6689 -2.6689 9.1190 9.1190 9.7507 9.7507 11.9637 11.9637 17.6757 17.6757 18.5703 18.5703 23.7955 23.7955 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 k = 0.2222-0.1777 0.3561 ( 484 PWs) bands (ev): -1.6379 -1.6379 6.5610 6.5610 9.5391 9.5391 11.9180 11.9180 17.4279 17.4279 20.0116 20.0116 23.5642 23.5644 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 k = 0.2222-0.1777 0.4748 ( 482 PWs) bands (ev): -0.5781 -0.5781 4.5555 4.5555 9.8415 9.8415 11.3638 11.3638 18.3524 18.3524 20.6136 20.6136 23.2868 23.2869 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 k = 0.2222-0.1777-0.4748 ( 482 PWs) bands (ev): -0.5781 -0.5781 4.5555 4.5555 9.8415 9.8415 11.3638 11.3638 18.3524 18.3524 20.6136 20.6136 23.2868 23.2869 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 k = 0.2222-0.1777-0.3561 ( 484 PWs) bands (ev): -1.6379 -1.6379 6.5610 6.5610 9.5391 9.5391 11.9180 11.9180 17.4279 17.4279 20.0116 20.0116 23.5642 23.5643 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 k = 0.2222-0.1777-0.2374 ( 485 PWs) bands (ev): -2.6689 -2.6689 9.1190 9.1190 9.7507 9.7507 11.9637 11.9637 17.6757 17.6757 18.5703 18.5703 23.7956 23.7956 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 k = 0.2222-0.1777-0.1187 ( 484 PWs) bands (ev): -3.3354 -3.3354 9.6080 9.6080 11.1075 11.1075 12.9207 12.9207 17.3346 17.3346 19.6819 19.6819 22.6967 22.6968 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9426 0.9426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0638 0.0334 ( 477 PWs) bands (ev): -4.0218 -4.0218 9.2279 9.2279 13.1932 13.1932 14.7521 14.7521 19.2938 19.2938 19.8066 19.8066 21.3150 21.3150 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0638 0.1521 ( 480 PWs) bands (ev): -3.6862 -3.6862 8.5888 8.5888 11.6260 11.6260 14.1993 14.1993 19.9914 19.9914 20.4264 20.4264 21.8233 21.8233 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0638 0.2708 ( 484 PWs) bands (ev): -2.9217 -2.9217 8.0898 8.0898 8.7267 8.7267 14.4559 14.4559 20.0852 20.0852 20.4407 20.4407 21.9926 21.9926 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 k = 0.2222-0.0638 0.3895 ( 480 PWs) bands (ev): -1.8342 -1.8342 5.6013 5.6013 8.6162 8.6162 14.3406 14.3406 19.6602 19.6602 20.9357 20.9357 23.3274 23.3274 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 k = 0.2222-0.0638 0.5082 ( 484 PWs) bands (ev): -0.8985 -0.8985 3.9002 3.9002 9.1993 9.1993 13.8303 13.8303 19.8056 19.8056 21.6082 21.6082 22.0080 22.0080 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 k = 0.2222-0.0638-0.4414 ( 483 PWs) bands (ev): -1.2461 -1.2461 4.4426 4.4426 10.0925 10.0925 13.3064 13.3064 18.8082 18.8082 20.9379 20.9379 22.1604 22.1604 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 k = 0.2222-0.0638-0.3227 ( 483 PWs) bands (ev): -2.3709 -2.3709 6.7127 6.7127 10.9391 10.9391 13.0106 13.0106 17.2724 17.2724 20.4739 20.4740 22.3693 22.3693 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 k = 0.2222-0.0638-0.2040 ( 484 PWs) bands (ev): -3.3354 -3.3354 9.6080 9.6080 11.1075 11.1075 12.9207 12.9207 17.3346 17.3346 19.6819 19.6819 22.6967 22.6967 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9426 0.9426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0638-0.0853 ( 484 PWs) bands (ev): -3.9031 -3.9031 10.0997 10.0997 12.6923 12.6923 13.4163 13.4163 18.7237 18.7237 19.8323 19.8323 21.5540 21.5540 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0751 0.1003 ( 472 PWs) bands (ev): -2.9814 -2.9814 5.3574 5.3574 13.1707 13.1707 14.6247 14.6247 18.9734 18.9734 19.9011 19.9011 23.7918 23.7918 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0751 0.2190 ( 475 PWs) bands (ev): -2.4852 -2.4852 4.9516 4.9516 10.9366 10.9366 13.7699 13.7699 19.8115 19.8115 22.3072 22.3072 24.9687 24.9688 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 k = 0.3333 0.0751 0.3376 ( 477 PWs) bands (ev): -1.6218 -1.6218 5.0226 5.0226 7.9801 7.9801 13.7356 13.7356 20.5767 20.5767 23.6032 23.6033 23.9606 23.9606 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 k = 0.3333 0.0751 0.4563 ( 484 PWs) bands (ev): -0.5792 -0.5792 5.2049 5.2049 5.9402 5.9402 14.0556 14.0556 20.1790 20.1790 21.4221 21.4221 23.2285 23.2285 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 k = 0.3333 0.0751 0.5750 ( 482 PWs) bands (ev): -0.0684 -0.0684 4.3517 4.3517 6.7634 6.7634 14.5777 14.5777 17.2382 17.2382 20.8892 20.8892 23.6631 23.6632 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 k = 0.3333 0.0751-0.3745 ( 484 PWs) bands (ev): -0.8302 -0.8302 5.3941 5.3941 7.9957 7.9957 14.7654 14.7654 15.2999 15.2999 20.6746 20.6746 22.9630 22.9630 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 k = 0.3333 0.0751-0.2558 ( 486 PWs) bands (ev): -1.9011 -1.9011 7.2951 7.2951 8.7346 8.7346 14.4848 14.4848 15.2853 15.2853 20.9777 20.9777 22.3670 22.3670 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 k = 0.3333 0.0751-0.1371 ( 483 PWs) bands (ev): -2.6860 -2.6860 7.2484 7.2484 10.5745 10.5745 14.9558 14.9558 16.4369 16.4369 20.3252 20.3252 22.4907 22.4909 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 k = 0.3333 0.0751-0.0184 ( 476 PWs) bands (ev): -3.0536 -3.0536 6.1906 6.1906 12.9897 12.9897 14.6824 14.6824 19.2496 19.2496 19.5321 19.5321 21.5110 21.5111 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1890 0.1337 ( 475 PWs) bands (ev): -2.4852 -2.4852 4.9516 4.9516 10.9366 10.9366 13.7699 13.7699 19.8115 19.8115 22.3072 22.3072 24.9687 24.9688 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 k = 0.3333 0.1890 0.2524 ( 473 PWs) bands (ev): -1.9255 -1.9255 4.6943 4.6943 10.2760 10.2760 11.1505 11.1505 22.7803 22.7803 23.2659 23.2659 26.6471 26.6472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4098 0.4098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1890 0.3711 ( 479 PWs) bands (ev): -1.0388 -1.0388 4.9214 4.9214 7.7748 7.7748 10.8328 10.8328 22.5089 22.5089 24.0601 24.0601 26.2646 26.2647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1890 0.4898 ( 482 PWs) bands (ev): -0.0604 -0.0604 5.0832 5.0832 6.1447 6.1447 11.3137 11.3137 19.2100 19.2100 23.6308 23.6308 25.8072 25.8072 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 k = 0.3333 0.1890 0.6085 ( 483 PWs) bands (ev): 0.2096 0.2096 4.5847 4.5847 7.1054 7.1054 12.1734 12.1734 16.2619 16.2619 21.8662 21.8662 24.2935 24.2935 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 k = 0.3333 0.1890-0.3411 ( 488 PWs) bands (ev): -0.6666 -0.6666 5.7909 5.7909 8.2877 8.2877 13.1728 13.1728 14.3951 14.3951 19.8950 19.8950 23.4922 23.4922 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 k = 0.3333 0.1890-0.2224 ( 488 PWs) bands (ev): -1.6798 -1.6798 7.3177 7.3177 8.9057 8.9057 13.5194 13.5194 14.8757 14.8757 19.2243 19.2243 22.8745 22.8745 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 k = 0.3333 0.1890-0.1037 ( 483 PWs) bands (ev): -2.3709 -2.3709 6.7127 6.7127 10.9391 10.9391 13.0106 13.0106 17.2724 17.2724 20.4740 20.4740 22.3693 22.3694 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 k = 0.3333 0.1890 0.0150 ( 480 PWs) bands (ev): -2.6426 -2.6426 5.6716 5.6716 11.5901 11.5901 13.9705 13.9705 19.6419 19.6419 20.9162 20.9162 22.5089 22.5090 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3029 0.1671 ( 477 PWs) bands (ev): -1.6218 -1.6218 5.0226 5.0226 7.9801 7.9801 13.7356 13.7356 20.5767 20.5767 23.6032 23.6032 23.9606 23.9606 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 k = 0.3333 0.3029 0.2858 ( 479 PWs) bands (ev): -1.0388 -1.0388 4.9214 4.9214 7.7748 7.7748 10.8328 10.8328 22.5089 22.5089 24.0601 24.0601 26.2646 26.2646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3029 0.4045 ( 486 PWs) bands (ev): -0.1722 -0.1722 5.2751 5.2751 7.8664 7.8664 8.2735 8.2735 21.2658 21.2658 22.5437 22.5438 25.0704 25.0704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3029 0.5232 ( 487 PWs) bands (ev): 0.7187 0.7187 5.3784 5.3784 6.7336 6.7336 8.8430 8.8430 18.3749 18.3749 21.2133 21.2133 22.0765 22.0765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3029 0.6419 ( 486 PWs) bands (ev): 0.8185 0.8185 5.1274 5.1274 7.6458 7.6458 9.9672 9.9672 15.7192 15.7192 18.7307 18.7307 21.6232 21.6232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3029-0.3077 ( 485 PWs) bands (ev): -0.0875 -0.0875 6.4081 6.4081 8.5555 8.5555 10.8436 10.8436 14.5673 14.5673 16.9186 16.9186 21.9973 21.9973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3029-0.1890 ( 489 PWs) bands (ev): -1.0309 -1.0309 7.4411 7.4411 9.2864 9.2864 10.6688 10.6688 15.4965 15.4965 17.3296 17.3296 22.8382 22.8382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3029-0.0703 ( 484 PWs) bands (ev): -1.6379 -1.6379 6.5610 6.5610 9.5391 9.5391 11.9180 11.9180 17.4279 17.4279 20.0116 20.0116 23.5642 23.5643 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 k = 0.3333 0.3029 0.0484 ( 480 PWs) bands (ev): -1.8342 -1.8342 5.6013 5.6013 8.6162 8.6162 14.3406 14.3406 19.6602 19.6602 20.9357 20.9357 23.3274 23.3274 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 k = 0.3333 0.4167 0.2005 ( 484 PWs) bands (ev): -0.5792 -0.5792 5.2049 5.2049 5.9402 5.9402 14.0556 14.0556 20.1790 20.1790 21.4221 21.4221 23.2285 23.2285 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 k = 0.3333 0.4167 0.3192 ( 482 PWs) bands (ev): -0.0604 -0.0604 5.0832 5.0832 6.1447 6.1447 11.3137 11.3137 19.2100 19.2100 23.6308 23.6308 25.8072 25.8072 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 k = 0.3333 0.4167 0.4379 ( 487 PWs) bands (ev): 0.7187 0.7187 5.3784 5.3784 6.7336 6.7336 8.8430 8.8430 18.3749 18.3749 21.2133 21.2133 22.0765 22.0765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4167 0.5566 ( 475 PWs) bands (ev): 1.5507 1.5507 5.8455 5.8455 6.3748 6.3748 8.6517 8.6517 17.3712 17.3712 18.7375 18.7375 18.8180 18.8180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4167 0.6753 ( 481 PWs) bands (ev): 1.6867 1.6867 5.6737 5.6737 7.0927 7.0927 9.7580 9.7580 15.6171 15.6171 16.1475 16.1475 18.5622 18.5622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4167-0.2743 ( 494 PWs) bands (ev): 0.8508 0.8508 6.9451 6.9451 7.8591 7.8591 9.7020 9.7020 14.6327 14.6327 15.8423 15.8423 19.1925 19.1925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4167-0.1556 ( 490 PWs) bands (ev): -0.0283 -0.0283 7.4542 7.4542 8.2195 8.2195 9.6497 9.6497 14.9543 14.9543 17.9942 17.9942 20.5139 20.5139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4167-0.0369 ( 486 PWs) bands (ev): -0.5890 -0.5890 6.5788 6.5788 7.1296 7.1296 12.1947 12.1947 16.9001 16.9001 20.2492 20.2492 22.7289 22.7290 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 k = 0.3333 0.4167 0.0818 ( 484 PWs) bands (ev): -0.7686 -0.7686 5.7296 5.7296 6.2873 6.2873 14.6273 14.6273 19.7599 19.7599 20.5079 20.5079 21.5121 21.5121 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 k = 0.3333 0.5306 0.2339 ( 482 PWs) bands (ev): -0.0684 -0.0684 4.3517 4.3517 6.7634 6.7634 14.5777 14.5777 17.2382 17.2382 20.8892 20.8892 23.6630 23.6630 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 k = 0.3333 0.5306 0.3526 ( 483 PWs) bands (ev): 0.2096 0.2096 4.5847 4.5847 7.1054 7.1054 12.1734 12.1734 16.2619 16.2619 21.8662 21.8662 24.2935 24.2935 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 k = 0.3333 0.5306 0.4713 ( 486 PWs) bands (ev): 0.8185 0.8185 5.1274 5.1274 7.6458 7.6458 9.9672 9.9672 15.7192 15.7192 18.7307 18.7307 21.6232 21.6232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5306 0.5900 ( 481 PWs) bands (ev): 1.6867 1.6867 5.6737 5.6737 7.0927 7.0927 9.7580 9.7580 15.6171 15.6171 16.1475 16.1475 18.5622 18.5622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5306 0.7087 ( 485 PWs) bands (ev): 2.3343 2.3343 5.3762 5.3762 7.3662 7.3662 9.9487 9.9487 14.5993 14.5993 16.1916 16.1916 16.8188 16.8188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5306-0.2408 ( 487 PWs) bands (ev): 1.8612 1.8612 5.9703 5.9703 7.8716 7.8716 9.3441 9.3441 14.3079 14.3079 15.9955 15.9955 18.6655 18.6655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5306-0.1222 ( 484 PWs) bands (ev): 1.0025 1.0025 5.8571 5.8571 8.4537 8.4537 9.3648 9.3648 15.1671 15.1671 17.1393 17.1393 21.5971 21.5971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5306-0.0035 ( 484 PWs) bands (ev): 0.3419 0.3419 5.0504 5.0504 7.5899 7.5899 11.8549 11.8549 17.2619 17.2619 18.5196 18.5196 22.5980 22.5980 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 k = 0.3333 0.5306 0.1152 ( 487 PWs) bands (ev): -0.0203 -0.0203 4.4993 4.4993 6.9392 6.9392 14.4369 14.4369 18.2591 18.2591 20.1936 20.1936 21.4448 21.4449 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 k = 0.3333-0.3805-0.0334 ( 484 PWs) bands (ev): -0.8302 -0.8302 5.3941 5.3941 7.9957 7.9957 14.7654 14.7654 15.2999 15.2999 20.6746 20.6746 22.9630 22.9630 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 k = 0.3333-0.3805 0.0853 ( 488 PWs) bands (ev): -0.6666 -0.6666 5.7909 5.7909 8.2877 8.2877 13.1728 13.1728 14.3951 14.3951 19.8950 19.8950 23.4922 23.4923 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 k = 0.3333-0.3805 0.2040 ( 485 PWs) bands (ev): -0.0875 -0.0875 6.4081 6.4081 8.5555 8.5555 10.8436 10.8436 14.5673 14.5673 16.9186 16.9186 21.9973 21.9973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3805 0.3227 ( 494 PWs) bands (ev): 0.8508 0.8508 6.9451 6.9451 7.8591 7.8591 9.7020 9.7020 14.6327 14.6327 15.8423 15.8423 19.1925 19.1925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3805 0.4414 ( 487 PWs) bands (ev): 1.8612 1.8612 5.9703 5.9703 7.8716 7.8716 9.3441 9.3441 14.3079 14.3079 15.9955 15.9955 18.6655 18.6655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3805-0.5082 ( 482 PWs) bands (ev): 1.9322 1.9322 5.8874 5.8874 7.4386 7.4386 9.5326 9.5326 14.8857 14.8857 15.3799 15.3799 21.1728 21.1728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3805-0.3895 ( 484 PWs) bands (ev): 1.0025 1.0025 5.8571 5.8571 8.4537 8.4537 9.3648 9.3648 15.1671 15.1671 17.1393 17.1393 21.5971 21.5971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3805-0.2708 ( 486 PWs) bands (ev): 0.0618 0.0618 5.4182 5.4182 8.5300 8.5300 11.1994 11.1994 16.2408 16.2408 18.5417 18.5417 21.0477 21.0477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0188 0.0188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3805-0.1521 ( 484 PWs) bands (ev): -0.5775 -0.5775 5.2564 5.2564 8.0678 8.0678 13.9527 13.9527 15.9335 15.9335 20.0141 20.0141 21.8534 21.8535 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 k = 0.3333-0.2666-0.0000 ( 486 PWs) bands (ev): -1.9011 -1.9011 7.2951 7.2951 8.7346 8.7346 14.4848 14.4848 15.2853 15.2853 20.9777 20.9777 22.3670 22.3670 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 k = 0.3333-0.2666 0.1187 ( 488 PWs) bands (ev): -1.6798 -1.6798 7.3177 7.3177 8.9057 8.9057 13.5194 13.5194 14.8757 14.8757 19.2243 19.2243 22.8745 22.8745 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 k = 0.3333-0.2666 0.2374 ( 489 PWs) bands (ev): -1.0309 -1.0309 7.4411 7.4411 9.2864 9.2864 10.6688 10.6688 15.4965 15.4965 17.3296 17.3296 22.8382 22.8382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2666 0.3561 ( 490 PWs) bands (ev): -0.0283 -0.0283 7.4542 7.4542 8.2195 8.2195 9.6497 9.6497 14.9543 14.9543 17.9942 17.9942 20.5139 20.5139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2666 0.4748 ( 484 PWs) bands (ev): 1.0025 1.0025 5.8571 5.8571 8.4537 8.4537 9.3648 9.3648 15.1671 15.1671 17.1393 17.1393 21.5971 21.5971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2666-0.4748 ( 484 PWs) bands (ev): 1.0025 1.0025 5.8571 5.8571 8.4537 8.4537 9.3648 9.3648 15.1671 15.1671 17.1393 17.1393 21.5971 21.5971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2666-0.3561 ( 490 PWs) bands (ev): -0.0283 -0.0283 7.4542 7.4542 8.2195 8.2195 9.6497 9.6497 14.9543 14.9543 17.9942 17.9942 20.5139 20.5139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2666-0.2374 ( 489 PWs) bands (ev): -1.0309 -1.0309 7.4411 7.4411 9.2864 9.2864 10.6688 10.6688 15.4965 15.4965 17.3296 17.3296 22.8382 22.8382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2666-0.1187 ( 488 PWs) bands (ev): -1.6798 -1.6798 7.3177 7.3177 8.9057 8.9057 13.5194 13.5194 14.8757 14.8757 19.2243 19.2243 22.8745 22.8745 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 k = 0.3333-0.1527 0.0334 ( 483 PWs) bands (ev): -2.6860 -2.6860 7.2484 7.2484 10.5745 10.5745 14.9558 14.9558 16.4369 16.4369 20.3252 20.3252 22.4907 22.4912 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 k = 0.3333-0.1527 0.1521 ( 483 PWs) bands (ev): -2.3709 -2.3709 6.7127 6.7127 10.9391 10.9391 13.0106 13.0106 17.2724 17.2724 20.4740 20.4740 22.3694 22.3694 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 k = 0.3333-0.1527 0.2708 ( 484 PWs) bands (ev): -1.6379 -1.6379 6.5610 6.5610 9.5391 9.5391 11.9180 11.9180 17.4279 17.4279 20.0116 20.0116 23.5641 23.5641 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 k = 0.3333-0.1527 0.3895 ( 486 PWs) bands (ev): -0.5890 -0.5890 6.5788 6.5788 7.1296 7.1296 12.1947 12.1947 16.9001 16.9001 20.2492 20.2492 22.7290 22.7290 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 k = 0.3333-0.1527 0.5082 ( 484 PWs) bands (ev): 0.3419 0.3419 5.0504 5.0504 7.5899 7.5899 11.8549 11.8549 17.2619 17.2619 18.5196 18.5196 22.5981 22.5981 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 k = 0.3333-0.1527-0.4414 ( 486 PWs) bands (ev): 0.0618 0.0618 5.4182 5.4182 8.5300 8.5300 11.1994 11.1994 16.2409 16.2409 18.5417 18.5417 21.0477 21.0477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0188 0.0188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1527-0.3227 ( 489 PWs) bands (ev): -1.0309 -1.0309 7.4411 7.4411 9.2864 9.2864 10.6688 10.6688 15.4965 15.4965 17.3296 17.3296 22.8382 22.8382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1527-0.2040 ( 490 PWs) bands (ev): -1.9867 -1.9867 8.8331 8.8331 10.1432 10.1432 10.6724 10.6724 16.2405 16.2405 16.5259 16.5259 25.5073 25.5074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1527-0.0853 ( 482 PWs) bands (ev): -2.5564 -2.5564 8.0653 8.0653 10.3557 10.3557 13.2601 13.2601 16.0250 16.0250 18.9344 18.9344 22.8913 22.8913 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 k = 0.3333-0.0388 0.0668 ( 476 PWs) bands (ev): -3.0536 -3.0536 6.1906 6.1906 12.9897 12.9897 14.6824 14.6824 19.2496 19.2496 19.5321 19.5321 21.5110 21.5110 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0388 0.1855 ( 480 PWs) bands (ev): -2.6426 -2.6426 5.6716 5.6716 11.5901 11.5901 13.9705 13.9705 19.6419 19.6419 20.9162 20.9162 22.5089 22.5089 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0388 0.3042 ( 480 PWs) bands (ev): -1.8342 -1.8342 5.6013 5.6013 8.6162 8.6162 14.3406 14.3406 19.6602 19.6602 20.9357 20.9357 23.3274 23.3274 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 k = 0.3333-0.0388 0.4229 ( 484 PWs) bands (ev): -0.7686 -0.7686 5.7296 5.7296 6.2873 6.2873 14.6273 14.6273 19.7599 19.7599 20.5079 20.5079 21.5121 21.5121 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 k = 0.3333-0.0388 0.5416 ( 487 PWs) bands (ev): -0.0203 -0.0203 4.4993 4.4993 6.9392 6.9392 14.4369 14.4369 18.2591 18.2591 20.1936 20.1936 21.4448 21.4449 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 k = 0.3333-0.0388-0.4079 ( 484 PWs) bands (ev): -0.5775 -0.5775 5.2564 5.2564 8.0678 8.0678 13.9527 13.9527 15.9335 15.9335 20.0141 20.0141 21.8534 21.8534 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 k = 0.3333-0.0388-0.2892 ( 488 PWs) bands (ev): -1.6798 -1.6798 7.3177 7.3177 8.9057 8.9057 13.5194 13.5194 14.8757 14.8757 19.2243 19.2243 22.8745 22.8745 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 k = 0.3333-0.0388-0.1706 ( 482 PWs) bands (ev): -2.5564 -2.5564 8.0653 8.0653 10.3557 10.3557 13.2601 13.2601 16.0250 16.0250 18.9344 18.9344 22.8913 22.8913 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 k = 0.3333-0.0388-0.0519 ( 482 PWs) bands (ev): -3.0266 -3.0266 7.0843 7.0843 12.7239 12.7239 13.5246 13.5246 18.3106 18.3106 19.6563 19.6563 21.4687 21.4689 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1001 0.1337 ( 475 PWs) bands (ev): -1.9000 -1.9000 3.2883 3.2883 13.1396 13.1396 14.6967 14.6967 18.3711 18.3711 19.1572 19.1572 25.8204 25.8206 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1001 0.2524 ( 477 PWs) bands (ev): -1.5454 -1.5454 3.2550 3.2550 11.4408 11.4408 14.0423 14.0423 19.0777 19.0777 21.2555 21.2555 24.9522 24.9522 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1001 0.3711 ( 480 PWs) bands (ev): -0.9043 -0.9043 3.7475 3.7475 8.7083 8.7083 14.1648 14.1648 19.7140 19.7140 20.8923 20.8923 24.4798 24.4799 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 k = 0.4444 0.1001 0.4898 ( 482 PWs) bands (ev): -0.0684 -0.0684 4.3517 4.3517 6.7634 6.7634 14.5777 14.5777 17.2382 17.2382 20.8892 20.8892 23.6631 23.6631 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 k = 0.4444 0.1001 0.6085 ( 488 PWs) bands (ev): 0.5688 0.5688 3.9267 3.9267 7.1312 7.1312 14.3566 14.3566 15.2592 15.2592 20.8232 20.8232 24.2855 24.2855 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 k = 0.4444 0.1001-0.3411 ( 482 PWs) bands (ev): 0.1179 0.1179 4.4169 4.4169 7.9274 7.9274 13.3544 13.3544 15.4089 15.4089 20.6517 20.6517 23.6850 23.6850 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 k = 0.4444 0.1001-0.2224 ( 484 PWs) bands (ev): -0.8302 -0.8302 5.3941 5.3941 7.9957 7.9957 14.7654 14.7654 15.2999 15.2999 20.6746 20.6746 22.9630 22.9630 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 k = 0.4444 0.1001-0.1037 ( 480 PWs) bands (ev): -1.5576 -1.5576 4.7965 4.7965 9.7358 9.7358 14.6556 14.6556 17.8961 17.8961 19.8978 19.8978 23.8991 23.8992 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 k = 0.4444 0.1001 0.0150 ( 477 PWs) bands (ev): -1.9161 -1.9161 3.8524 3.8524 12.2281 12.2281 14.3910 14.3910 18.9239 18.9239 20.2826 20.2826 22.7333 22.7334 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2140 0.1671 ( 477 PWs) bands (ev): -1.5454 -1.5454 3.2550 3.2550 11.4408 11.4408 14.0423 14.0423 19.0777 19.0777 21.2555 21.2555 24.9521 24.9523 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2140 0.2858 ( 479 PWs) bands (ev): -1.2156 -1.2156 3.4508 3.4508 10.9444 10.9444 11.7941 11.7941 21.4658 21.4658 22.0236 22.0236 24.2526 24.2527 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 k = 0.4444 0.2140 0.4045 ( 481 PWs) bands (ev): -0.6069 -0.6069 4.1207 4.1207 8.6385 8.6385 11.5972 11.5972 19.4685 19.4685 22.2173 22.2173 24.1478 24.1478 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 k = 0.4444 0.2140 0.5232 ( 483 PWs) bands (ev): 0.2096 0.2096 4.5846 4.5846 7.1054 7.1054 12.1734 12.1734 16.2619 16.2619 21.8662 21.8662 24.2935 24.2935 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 k = 0.4444 0.2140 0.6419 ( 492 PWs) bands (ev): 0.8104 0.8104 4.0272 4.0272 7.6782 7.6782 13.0773 13.0773 13.9036 13.9036 21.4624 21.4624 22.6647 22.6648 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 k = 0.4444 0.2140-0.3077 ( 489 PWs) bands (ev): 0.3227 0.3227 4.6152 4.6152 7.9321 7.9321 13.5536 13.5536 14.0978 14.0978 20.2277 20.2277 22.1759 22.1759 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 k = 0.4444 0.2140-0.1890 ( 484 PWs) bands (ev): -0.5775 -0.5775 5.2564 5.2564 8.0678 8.0678 13.9527 13.9527 15.9335 15.9335 20.0141 20.0141 21.8534 21.8534 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 k = 0.4444 0.2140-0.0703 ( 483 PWs) bands (ev): -1.2461 -1.2461 4.4426 4.4426 10.0925 10.0925 13.3064 13.3064 18.8082 18.8082 20.9379 20.9379 22.1604 22.1604 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 k = 0.4444 0.2140 0.0484 ( 481 PWs) bands (ev): -1.5665 -1.5665 3.6163 3.6163 11.7818 11.7818 13.4346 13.4346 19.9872 19.9872 20.7237 20.7237 23.3960 23.3962 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3279 0.2005 ( 480 PWs) bands (ev): -0.9043 -0.9043 3.7475 3.7475 8.7083 8.7083 14.1648 14.1648 19.7140 19.7140 20.8923 20.8923 24.4798 24.4798 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 k = 0.4444 0.3279 0.3192 ( 481 PWs) bands (ev): -0.6069 -0.6069 4.1207 4.1207 8.6385 8.6385 11.5972 11.5972 19.4685 19.4685 22.2173 22.2173 24.1478 24.1478 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 k = 0.4444 0.3279 0.4379 ( 484 PWs) bands (ev): -0.0105 -0.0105 4.8524 4.8524 8.7651 8.7651 9.3153 9.3153 18.2907 18.2907 19.5166 19.5166 24.7533 24.7534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3279 0.5566 ( 486 PWs) bands (ev): 0.8185 0.8185 5.1274 5.1274 7.6458 7.6458 9.9672 9.9672 15.7192 15.7192 18.7307 18.7307 21.6232 21.6232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3279 0.6753 ( 489 PWs) bands (ev): 1.4185 1.4185 4.5468 4.5468 8.0627 8.0627 10.9130 10.9130 14.0249 14.0249 18.7261 18.7261 19.1530 19.1530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3279-0.2743 ( 487 PWs) bands (ev): 0.9244 0.9244 5.1775 5.1775 7.9847 7.9847 11.3449 11.3449 14.6916 14.6916 17.5648 17.5648 19.6414 19.6414 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 k = 0.4444 0.3279-0.1556 ( 486 PWs) bands (ev): 0.0618 0.0618 5.4182 5.4182 8.5300 8.5300 11.1994 11.1994 16.2409 16.2409 18.5417 18.5417 21.0477 21.0477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0188 0.0188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3279-0.0369 ( 482 PWs) bands (ev): -0.5781 -0.5781 4.5555 4.5555 9.8415 9.8415 11.3638 11.3638 18.3524 18.3524 20.6136 20.6136 23.2868 23.2870 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 k = 0.4444 0.3279 0.0818 ( 484 PWs) bands (ev): -0.8985 -0.8985 3.9002 3.9002 9.1993 9.1993 13.8303 13.8303 19.8056 19.8056 21.6082 21.6082 22.0080 22.0080 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 k = 0.4444 0.4418 0.2339 ( 482 PWs) bands (ev): -0.0684 -0.0684 4.3517 4.3517 6.7634 6.7634 14.5777 14.5777 17.2382 17.2382 20.8892 20.8892 23.6630 23.6631 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 k = 0.4444 0.4418 0.3526 ( 483 PWs) bands (ev): 0.2096 0.2096 4.5846 4.5846 7.1054 7.1054 12.1734 12.1734 16.2619 16.2619 21.8662 21.8662 24.2935 24.2935 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 k = 0.4444 0.4418 0.4713 ( 486 PWs) bands (ev): 0.8185 0.8185 5.1274 5.1274 7.6458 7.6458 9.9672 9.9672 15.7192 15.7192 18.7307 18.7307 21.6232 21.6232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4418 0.5900 ( 481 PWs) bands (ev): 1.6867 1.6867 5.6737 5.6737 7.0927 7.0927 9.7580 9.7580 15.6171 15.6171 16.1475 16.1475 18.5622 18.5622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4418 0.7087 ( 485 PWs) bands (ev): 2.3343 2.3343 5.3762 5.3762 7.3662 7.3662 9.9487 9.9487 14.5993 14.5993 16.1916 16.1916 16.8188 16.8188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4418-0.2408 ( 487 PWs) bands (ev): 1.8612 1.8612 5.9703 5.9703 7.8716 7.8716 9.3441 9.3441 14.3079 14.3079 15.9955 15.9955 18.6655 18.6655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4418-0.1222 ( 484 PWs) bands (ev): 1.0025 1.0025 5.8571 5.8571 8.4537 8.4537 9.3648 9.3648 15.1671 15.1671 17.1393 17.1393 21.5971 21.5971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4418-0.0035 ( 484 PWs) bands (ev): 0.3419 0.3419 5.0504 5.0504 7.5899 7.5899 11.8549 11.8549 17.2619 17.2619 18.5196 18.5196 22.5980 22.5981 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 k = 0.4444 0.4418 0.1152 ( 487 PWs) bands (ev): -0.0203 -0.0203 4.4993 4.4993 6.9392 6.9392 14.4369 14.4369 18.2591 18.2591 20.1936 20.1936 21.4448 21.4448 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 k = 0.4444 0.5557 0.2674 ( 488 PWs) bands (ev): 0.5688 0.5688 3.9267 3.9267 7.1312 7.1312 14.3566 14.3566 15.2592 15.2592 20.8232 20.8232 24.2852 24.2854 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 k = 0.4444 0.5557 0.3860 ( 492 PWs) bands (ev): 0.8104 0.8104 4.0272 4.0272 7.6782 7.6782 13.0773 13.0773 13.9036 13.9036 21.4624 21.4624 22.6647 22.6648 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 k = 0.4444 0.5557 0.5047 ( 489 PWs) bands (ev): 1.4185 1.4185 4.5468 4.5468 8.0627 8.0627 10.9130 10.9130 14.0249 14.0249 18.7261 18.7261 19.1530 19.1530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.5557 0.6234 ( 485 PWs) bands (ev): 2.3343 2.3343 5.3762 5.3762 7.3662 7.3662 9.9487 9.9487 14.5993 14.5993 16.1916 16.1916 16.8188 16.8188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.5557 0.7421 ( 493 PWs) bands (ev): 3.1708 3.1708 5.9985 5.9985 6.6188 6.6188 9.5859 9.5859 14.1104 14.1104 14.1182 14.1182 18.0221 18.0221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.5557-0.2074 ( 491 PWs) bands (ev): 2.8521 2.8521 6.3913 6.3913 7.0950 7.0950 8.8900 8.8900 13.5716 13.5716 14.3138 14.3138 20.7211 20.7211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.5557-0.0887 ( 482 PWs) bands (ev): 1.9322 1.9322 5.8874 5.8874 7.4386 7.4386 9.5326 9.5326 14.8857 14.8857 15.3799 15.3799 21.1728 21.1729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.5557 0.0300 ( 483 PWs) bands (ev): 1.1609 1.1609 4.9771 4.9771 6.9734 6.9734 11.9297 11.9297 16.2710 16.2710 17.4108 17.4108 19.9782 19.9782 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 k = 0.4444 0.5557 0.1487 ( 484 PWs) bands (ev): 0.6922 0.6922 4.2614 4.2614 6.8485 6.8485 14.3539 14.3539 15.6311 15.6311 20.6253 20.6253 21.2185 21.2185 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 k = 0.4444-0.3555-0.0000 ( 482 PWs) bands (ev): 0.1179 0.1179 4.4169 4.4169 7.9274 7.9274 13.3544 13.3544 15.4089 15.4089 20.6517 20.6517 23.6850 23.6850 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 k = 0.4444-0.3555 0.1187 ( 489 PWs) bands (ev): 0.3227 0.3227 4.6152 4.6152 7.9321 7.9321 13.5536 13.5536 14.0978 14.0978 20.2277 20.2277 22.1759 22.1759 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 k = 0.4444-0.3555 0.2374 ( 487 PWs) bands (ev): 0.9244 0.9244 5.1775 5.1775 7.9847 7.9847 11.3449 11.3449 14.6916 14.6916 17.5648 17.5648 19.6414 19.6414 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 k = 0.4444-0.3555 0.3561 ( 487 PWs) bands (ev): 1.8612 1.8612 5.9703 5.9703 7.8716 7.8716 9.3441 9.3441 14.3079 14.3079 15.9955 15.9955 18.6655 18.6655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3555 0.4748 ( 491 PWs) bands (ev): 2.8521 2.8521 6.3913 6.3913 7.0950 7.0950 8.8900 8.8900 13.5716 13.5716 14.3138 14.3138 20.7211 20.7211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3555-0.4748 ( 491 PWs) bands (ev): 2.8521 2.8521 6.3913 6.3913 7.0950 7.0950 8.8900 8.8900 13.5716 13.5716 14.3138 14.3138 20.7211 20.7211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3555-0.3561 ( 487 PWs) bands (ev): 1.8612 1.8612 5.9703 5.9703 7.8716 7.8716 9.3441 9.3441 14.3079 14.3079 15.9955 15.9955 18.6655 18.6655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3555-0.2374 ( 487 PWs) bands (ev): 0.9244 0.9244 5.1775 5.1775 7.9847 7.9847 11.3449 11.3449 14.6916 14.6916 17.5648 17.5648 19.6414 19.6414 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 k = 0.4444-0.3555-0.1187 ( 489 PWs) bands (ev): 0.3227 0.3227 4.6152 4.6152 7.9321 7.9321 13.5536 13.5536 14.0978 14.0978 20.2277 20.2278 22.1759 22.1761 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 k = 0.4444-0.2416 0.0334 ( 484 PWs) bands (ev): -0.8302 -0.8302 5.3941 5.3941 7.9957 7.9957 14.7654 14.7654 15.2999 15.2999 20.6746 20.6746 22.9630 22.9630 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 k = 0.4444-0.2416 0.1521 ( 484 PWs) bands (ev): -0.5775 -0.5775 5.2564 5.2564 8.0678 8.0678 13.9527 13.9527 15.9335 15.9335 20.0141 20.0141 21.8534 21.8534 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 k = 0.4444-0.2416 0.2708 ( 486 PWs) bands (ev): 0.0618 0.0618 5.4182 5.4182 8.5300 8.5300 11.1994 11.1994 16.2408 16.2408 18.5417 18.5417 21.0477 21.0477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0188 0.0188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2416 0.3895 ( 484 PWs) bands (ev): 1.0025 1.0025 5.8571 5.8571 8.4537 8.4537 9.3648 9.3648 15.1671 15.1671 17.1393 17.1393 21.5971 21.5971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2416 0.5082 ( 482 PWs) bands (ev): 1.9322 1.9322 5.8874 5.8874 7.4386 7.4386 9.5326 9.5326 14.8857 14.8857 15.3799 15.3799 21.1728 21.1728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2416-0.4414 ( 487 PWs) bands (ev): 1.8612 1.8612 5.9703 5.9703 7.8716 7.8716 9.3441 9.3441 14.3079 14.3079 15.9955 15.9955 18.6655 18.6655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2416-0.3227 ( 494 PWs) bands (ev): 0.8508 0.8508 6.9451 6.9451 7.8591 7.8591 9.7020 9.7020 14.6327 14.6327 15.8423 15.8423 19.1925 19.1925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2416-0.2040 ( 485 PWs) bands (ev): -0.0875 -0.0875 6.4081 6.4081 8.5555 8.5555 10.8436 10.8436 14.5673 14.5673 16.9186 16.9186 21.9973 21.9973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2416-0.0853 ( 488 PWs) bands (ev): -0.6666 -0.6666 5.7909 5.7909 8.2877 8.2877 13.1728 13.1728 14.3951 14.3951 19.8950 19.8950 23.4922 23.4922 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 k = 0.4444-0.1277 0.0668 ( 480 PWs) bands (ev): -1.5576 -1.5576 4.7965 4.7965 9.7358 9.7358 14.6556 14.6556 17.8961 17.8961 19.8978 19.8978 23.8991 23.8992 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 k = 0.4444-0.1277 0.1855 ( 483 PWs) bands (ev): -1.2461 -1.2461 4.4426 4.4426 10.0925 10.0925 13.3064 13.3064 18.8082 18.8082 20.9379 20.9379 22.1604 22.1604 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 k = 0.4444-0.1277 0.3042 ( 482 PWs) bands (ev): -0.5781 -0.5781 4.5555 4.5555 9.8415 9.8415 11.3638 11.3638 18.3524 18.3524 20.6136 20.6136 23.2869 23.2870 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 k = 0.4444-0.1277 0.4229 ( 484 PWs) bands (ev): 0.3419 0.3419 5.0504 5.0504 7.5899 7.5899 11.8549 11.8549 17.2619 17.2619 18.5196 18.5196 22.5981 22.5981 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 k = 0.4444-0.1277 0.5416 ( 483 PWs) bands (ev): 1.1609 1.1609 4.9771 4.9771 6.9734 6.9734 11.9297 11.9297 16.2710 16.2710 17.4108 17.4108 19.9782 19.9782 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 k = 0.4444-0.1277-0.4079 ( 487 PWs) bands (ev): 0.9244 0.9244 5.1775 5.1775 7.9847 7.9847 11.3449 11.3449 14.6916 14.6916 17.5648 17.5648 19.6414 19.6414 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 k = 0.4444-0.1277-0.2892 ( 485 PWs) bands (ev): -0.0875 -0.0875 6.4081 6.4081 8.5555 8.5555 10.8436 10.8436 14.5673 14.5673 16.9186 16.9186 21.9973 21.9973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1277-0.1706 ( 484 PWs) bands (ev): -0.9640 -0.9640 6.4238 6.4238 9.7221 9.7221 10.4989 10.4989 16.1947 16.1947 17.2918 17.2918 24.9182 24.9182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1277-0.0519 ( 482 PWs) bands (ev): -1.4676 -1.4676 5.5409 5.5409 9.7259 9.7259 12.5934 12.5934 17.0147 17.0147 20.0861 20.0861 23.2353 23.2353 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 k = 0.4444-0.0138 0.1003 ( 477 PWs) bands (ev): -1.9161 -1.9161 3.8524 3.8524 12.2281 12.2281 14.3910 14.3910 18.9239 18.9239 20.2826 20.2826 22.7333 22.7333 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0138 0.2190 ( 481 PWs) bands (ev): -1.5665 -1.5665 3.6163 3.6163 11.7818 11.7818 13.4346 13.4346 19.9872 19.9872 20.7237 20.7237 23.3960 23.3962 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0138 0.3376 ( 484 PWs) bands (ev): -0.8985 -0.8985 3.9002 3.9002 9.1993 9.1993 13.8303 13.8303 19.8056 19.8056 21.6082 21.6082 22.0080 22.0080 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 k = 0.4444-0.0138 0.4563 ( 487 PWs) bands (ev): -0.0203 -0.0203 4.4993 4.4993 6.9392 6.9392 14.4369 14.4369 18.2591 18.2591 20.1936 20.1936 21.4447 21.4447 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 k = 0.4444-0.0138 0.5750 ( 484 PWs) bands (ev): 0.6922 0.6922 4.2614 4.2614 6.8485 6.8485 14.3539 14.3539 15.6311 15.6311 20.6253 20.6253 21.2185 21.2185 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 k = 0.4444-0.0138-0.3745 ( 489 PWs) bands (ev): 0.3227 0.3227 4.6152 4.6152 7.9321 7.9321 13.5536 13.5536 14.0978 14.0978 20.2277 20.2277 22.1759 22.1759 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 k = 0.4444-0.0138-0.2558 ( 488 PWs) bands (ev): -0.6666 -0.6666 5.7909 5.7909 8.2877 8.2877 13.1728 13.1728 14.3951 14.3951 19.8950 19.8950 23.4922 23.4923 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 k = 0.4444-0.0138-0.1371 ( 482 PWs) bands (ev): -1.4676 -1.4676 5.5409 5.5409 9.7259 9.7259 12.5934 12.5934 17.0147 17.0147 20.0861 20.0861 23.2353 23.2353 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 k = 0.4444-0.0138-0.0184 ( 479 PWs) bands (ev): -1.8918 -1.8918 4.5645 4.5645 11.9045 11.9045 12.7123 12.7123 19.6659 19.6659 20.9078 20.9078 22.0900 22.0900 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.1456 ev ! total energy = -28.50707883 Ry Harris-Foulkes estimate = -28.50707883 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 6.91509300 Ry hartree contribution = 0.41243011 Ry xc contribution = -16.74644952 Ry ewald contribution = -19.08813087 Ry smearing contrib. (-TS) = -0.00002154 Ry convergence has been achieved in 5 iterations Writing output data file Te.save init_run : 1.06s CPU 1.19s WALL ( 1 calls) electrons : 27.68s CPU 29.19s WALL ( 1 calls) Called by init_run: wfcinit : 1.00s CPU 1.06s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 23.62s CPU 24.93s WALL ( 6 calls) sum_band : 3.99s CPU 4.15s WALL ( 6 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls) v_h : 0.00s CPU 0.00s WALL ( 6 calls) v_xc : 0.00s CPU 0.00s WALL ( 6 calls) newd : 0.06s CPU 0.06s WALL ( 6 calls) mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 4745 calls) cegterg : 23.08s CPU 23.84s WALL ( 2190 calls) Called by sum_band: sum_band:bec : 2.02s CPU 2.12s WALL ( 2190 calls) addusdens : 0.01s CPU 0.02s WALL ( 6 calls) Called by *egterg: h_psi : 10.44s CPU 10.87s WALL ( 9122 calls) s_psi : 0.42s CPU 0.39s WALL ( 9122 calls) g_psi : 0.02s CPU 0.02s WALL ( 6567 calls) cdiaghg : 11.02s CPU 11.42s WALL ( 8392 calls) cegterg:over : 0.54s CPU 0.59s WALL ( 6567 calls) cegterg:upda : 0.39s CPU 0.44s WALL ( 6567 calls) cegterg:last : 0.21s CPU 0.22s WALL ( 2386 calls) cdiaghg:chol : 0.58s CPU 0.72s WALL ( 8392 calls) cdiaghg:inve : 0.20s CPU 0.18s WALL ( 8392 calls) cdiaghg:para : 0.85s CPU 0.93s WALL ( 16784 calls) Called by h_psi: h_psi:vloc : 9.54s CPU 9.88s WALL ( 9122 calls) h_psi:vnl : 0.87s CPU 0.96s WALL ( 9122 calls) add_vuspsi : 0.46s CPU 0.49s WALL ( 9122 calls) General routines calbec : 0.53s CPU 0.57s WALL ( 11312 calls) fft : 0.01s CPU 0.01s WALL ( 180 calls) ffts : 0.00s CPU 0.00s WALL ( 48 calls) fftw : 10.77s CPU 11.12s WALL ( 410320 calls) interpolate : 0.00s CPU 0.00s WALL ( 48 calls) Parallel routines fft_scatter : 6.96s CPU 7.07s WALL ( 410548 calls) PWSCF : 32.46s CPU 40.74s WALL This run was terminated on: 21:17:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=