Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:18:25 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 Atomic positions and unit cell read from directory: ./PbI2.save/ file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 30 26 7 1206 994 153 Max 31 27 8 1211 1017 162 Sum 1099 967 283 43469 36229 5689 bravais-lattice index = 14 lattice parameter (alat) = 8.6738 a.u. unit-cell volume = 834.7995 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 212.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.673842 celldm(2)= 1.000000 celldm(3)= 1.477124 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.477124 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.676991 ) PseudoPot. # 1 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 Pb 14.00 207.20000 Pb( 1.00) I 7.00 126.90450 I( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 299 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033445 k( 2) = ( 0.0125000 0.0072169 -0.0000000), wk = 0.0033445 k( 3) = ( 0.0250000 0.0144338 -0.0000000), wk = 0.0033445 k( 4) = ( 0.0375000 0.0216506 -0.0000000), wk = 0.0033445 k( 5) = ( 0.0500000 0.0288675 -0.0000000), wk = 0.0033445 k( 6) = ( 0.0625000 0.0360844 -0.0000000), wk = 0.0033445 k( 7) = ( 0.0750000 0.0433013 -0.0000000), wk = 0.0033445 k( 8) = ( 0.0875000 0.0505181 -0.0000000), wk = 0.0033445 k( 9) = ( 0.1000000 0.0577350 -0.0000000), wk = 0.0033445 k( 10) = ( 0.1125000 0.0649519 -0.0000000), wk = 0.0033445 k( 11) = ( 0.1250000 0.0721688 -0.0000000), wk = 0.0033445 k( 12) = ( 0.1375000 0.0793857 -0.0000000), wk = 0.0033445 k( 13) = ( 0.1500000 0.0866025 -0.0000000), wk = 0.0033445 k( 14) = ( 0.1625000 0.0938194 -0.0000000), wk = 0.0033445 k( 15) = ( 0.1750000 0.1010363 -0.0000000), wk = 0.0033445 k( 16) = ( 0.1875000 0.1082532 -0.0000000), wk = 0.0033445 k( 17) = ( 0.2000000 0.1154701 -0.0000000), wk = 0.0033445 k( 18) = ( 0.2125000 0.1226869 -0.0000000), wk = 0.0033445 k( 19) = ( 0.2250000 0.1299038 -0.0000000), wk = 0.0033445 k( 20) = ( 0.2375000 0.1371207 -0.0000000), wk = 0.0033445 k( 21) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0033445 k( 22) = ( 0.2625000 0.1515544 -0.0000000), wk = 0.0033445 k( 23) = ( 0.2750000 0.1587713 -0.0000000), wk = 0.0033445 k( 24) = ( 0.2875000 0.1659882 -0.0000000), wk = 0.0033445 k( 25) = ( 0.3000000 0.1732051 -0.0000000), wk = 0.0033445 k( 26) = ( 0.3125000 0.1804220 -0.0000000), wk = 0.0033445 k( 27) = ( 0.3250000 0.1876388 -0.0000000), wk = 0.0033445 k( 28) = ( 0.3375000 0.1948557 -0.0000000), wk = 0.0033445 k( 29) = ( 0.3500000 0.2020726 -0.0000000), wk = 0.0033445 k( 30) = ( 0.3625000 0.2092895 -0.0000000), wk = 0.0033445 k( 31) = ( 0.3750000 0.2165064 -0.0000000), wk = 0.0033445 k( 32) = ( 0.3875000 0.2237232 -0.0000000), wk = 0.0033445 k( 33) = ( 0.4000000 0.2309401 -0.0000000), wk = 0.0033445 k( 34) = ( 0.4125000 0.2381570 -0.0000000), wk = 0.0033445 k( 35) = ( 0.4250000 0.2453739 -0.0000000), wk = 0.0033445 k( 36) = ( 0.4375000 0.2525907 -0.0000000), wk = 0.0033445 k( 37) = ( 0.4500000 0.2598076 -0.0000000), wk = 0.0033445 k( 38) = ( 0.4625000 0.2670245 -0.0000000), wk = 0.0033445 k( 39) = ( 0.4750000 0.2742414 -0.0000000), wk = 0.0033445 k( 40) = ( 0.4875000 0.2814583 -0.0000000), wk = 0.0033445 k( 41) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0033445 k( 42) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0033445 k( 43) = ( 0.4927536 0.3012262 -0.0000000), wk = 0.0033445 k( 44) = ( 0.4855073 0.3137773 -0.0000000), wk = 0.0033445 k( 45) = ( 0.4782609 0.3263284 -0.0000000), wk = 0.0033445 k( 46) = ( 0.4710145 0.3388795 -0.0000000), wk = 0.0033445 k( 47) = ( 0.4637681 0.3514306 -0.0000000), wk = 0.0033445 k( 48) = ( 0.4565217 0.3639817 -0.0000000), wk = 0.0033445 k( 49) = ( 0.4492754 0.3765328 -0.0000000), wk = 0.0033445 k( 50) = ( 0.4420290 0.3890839 -0.0000000), wk = 0.0033445 k( 51) = ( 0.4347826 0.4016350 -0.0000000), wk = 0.0033445 k( 52) = ( 0.4275362 0.4141861 -0.0000000), wk = 0.0033445 k( 53) = ( 0.4202899 0.4267372 -0.0000000), wk = 0.0033445 k( 54) = ( 0.4130435 0.4392882 -0.0000000), wk = 0.0033445 k( 55) = ( 0.4057971 0.4518393 -0.0000000), wk = 0.0033445 k( 56) = ( 0.3985507 0.4643904 -0.0000000), wk = 0.0033445 k( 57) = ( 0.3913044 0.4769415 -0.0000000), wk = 0.0033445 k( 58) = ( 0.3840580 0.4894926 -0.0000000), wk = 0.0033445 k( 59) = ( 0.3768116 0.5020437 -0.0000000), wk = 0.0033445 k( 60) = ( 0.3695652 0.5145948 -0.0000000), wk = 0.0033445 k( 61) = ( 0.3623188 0.5271459 -0.0000000), wk = 0.0033445 k( 62) = ( 0.3550725 0.5396970 -0.0000000), wk = 0.0033445 k( 63) = ( 0.3478261 0.5522481 -0.0000000), wk = 0.0033445 k( 64) = ( 0.3405797 0.5647992 -0.0000000), wk = 0.0033445 k( 65) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0033445 k( 66) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0033445 k( 67) = ( 0.3260870 0.5647992 -0.0000000), wk = 0.0033445 k( 68) = ( 0.3188406 0.5522481 -0.0000000), wk = 0.0033445 k( 69) = ( 0.3115942 0.5396970 -0.0000000), wk = 0.0033445 k( 70) = ( 0.3043478 0.5271459 -0.0000000), wk = 0.0033445 k( 71) = ( 0.2971014 0.5145948 -0.0000000), wk = 0.0033445 k( 72) = ( 0.2898551 0.5020437 -0.0000000), wk = 0.0033445 k( 73) = ( 0.2826087 0.4894926 -0.0000000), wk = 0.0033445 k( 74) = ( 0.2753623 0.4769415 -0.0000000), wk = 0.0033445 k( 75) = ( 0.2681159 0.4643904 -0.0000000), wk = 0.0033445 k( 76) = ( 0.2608696 0.4518393 -0.0000000), wk = 0.0033445 k( 77) = ( 0.2536232 0.4392883 -0.0000000), wk = 0.0033445 k( 78) = ( 0.2463768 0.4267372 -0.0000000), wk = 0.0033445 k( 79) = ( 0.2391304 0.4141861 -0.0000000), wk = 0.0033445 k( 80) = ( 0.2318841 0.4016350 -0.0000000), wk = 0.0033445 k( 81) = ( 0.2246377 0.3890839 -0.0000000), wk = 0.0033445 k( 82) = ( 0.2173913 0.3765328 -0.0000000), wk = 0.0033445 k( 83) = ( 0.2101449 0.3639817 -0.0000000), wk = 0.0033445 k( 84) = ( 0.2028986 0.3514306 -0.0000000), wk = 0.0033445 k( 85) = ( 0.1956522 0.3388795 -0.0000000), wk = 0.0033445 k( 86) = ( 0.1884058 0.3263284 -0.0000000), wk = 0.0033445 k( 87) = ( 0.1811594 0.3137773 -0.0000000), wk = 0.0033445 k( 88) = ( 0.1739130 0.3012262 -0.0000000), wk = 0.0033445 k( 89) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0033445 k( 90) = ( 0.1594203 0.2761240 -0.0000000), wk = 0.0033445 k( 91) = ( 0.1521739 0.2635729 -0.0000000), wk = 0.0033445 k( 92) = ( 0.1449275 0.2510219 -0.0000000), wk = 0.0033445 k( 93) = ( 0.1376812 0.2384708 -0.0000000), wk = 0.0033445 k( 94) = ( 0.1304348 0.2259197 -0.0000000), wk = 0.0033445 k( 95) = ( 0.1231884 0.2133686 -0.0000000), wk = 0.0033445 k( 96) = ( 0.1159420 0.2008175 -0.0000000), wk = 0.0033445 k( 97) = ( 0.1086957 0.1882664 -0.0000000), wk = 0.0033445 k( 98) = ( 0.1014493 0.1757153 -0.0000000), wk = 0.0033445 k( 99) = ( 0.0942029 0.1631642 -0.0000000), wk = 0.0033445 k( 100) = ( 0.0869565 0.1506131 -0.0000000), wk = 0.0033445 k( 101) = ( 0.0797101 0.1380620 -0.0000000), wk = 0.0033445 k( 102) = ( 0.0724638 0.1255109 -0.0000000), wk = 0.0033445 k( 103) = ( 0.0652174 0.1129598 -0.0000000), wk = 0.0033445 k( 104) = ( 0.0579710 0.1004087 -0.0000000), wk = 0.0033445 k( 105) = ( 0.0507246 0.0878577 -0.0000000), wk = 0.0033445 k( 106) = ( 0.0434783 0.0753066 -0.0000000), wk = 0.0033445 k( 107) = ( 0.0362319 0.0627555 -0.0000000), wk = 0.0033445 k( 108) = ( 0.0289855 0.0502044 -0.0000000), wk = 0.0033445 k( 109) = ( 0.0217391 0.0376533 -0.0000000), wk = 0.0033445 k( 110) = ( 0.0144928 0.0251022 -0.0000000), wk = 0.0033445 k( 111) = ( 0.0072464 0.0125511 -0.0000000), wk = 0.0033445 k( 112) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033445 k( 113) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033445 k( 114) = ( 0.0000000 0.0000000 0.0141040), wk = 0.0033445 k( 115) = ( 0.0000000 0.0000000 0.0282080), wk = 0.0033445 k( 116) = ( 0.0000000 0.0000000 0.0423119), wk = 0.0033445 k( 117) = ( 0.0000000 0.0000000 0.0564159), wk = 0.0033445 k( 118) = ( 0.0000000 0.0000000 0.0705199), wk = 0.0033445 k( 119) = ( 0.0000000 0.0000000 0.0846239), wk = 0.0033445 k( 120) = ( 0.0000000 0.0000000 0.0987279), wk = 0.0033445 k( 121) = ( 0.0000000 0.0000000 0.1128319), wk = 0.0033445 k( 122) = ( 0.0000000 0.0000000 0.1269358), wk = 0.0033445 k( 123) = ( 0.0000000 0.0000000 0.1410398), wk = 0.0033445 k( 124) = ( 0.0000000 0.0000000 0.1551438), wk = 0.0033445 k( 125) = ( 0.0000000 0.0000000 0.1692478), wk = 0.0033445 k( 126) = ( 0.0000000 0.0000000 0.1833518), wk = 0.0033445 k( 127) = ( 0.0000000 0.0000000 0.1974558), wk = 0.0033445 k( 128) = ( 0.0000000 0.0000000 0.2115597), wk = 0.0033445 k( 129) = ( 0.0000000 0.0000000 0.2256637), wk = 0.0033445 k( 130) = ( 0.0000000 0.0000000 0.2397677), wk = 0.0033445 k( 131) = ( 0.0000000 0.0000000 0.2538717), wk = 0.0033445 k( 132) = ( 0.0000000 0.0000000 0.2679757), wk = 0.0033445 k( 133) = ( 0.0000000 0.0000000 0.2820796), wk = 0.0033445 k( 134) = ( 0.0000000 0.0000000 0.2961836), wk = 0.0033445 k( 135) = ( 0.0000000 0.0000000 0.3102876), wk = 0.0033445 k( 136) = ( 0.0000000 0.0000000 0.3243916), wk = 0.0033445 k( 137) = ( 0.0000000 0.0000000 0.3384956), wk = 0.0033445 k( 138) = ( 0.0000000 0.0000000 0.3384956), wk = 0.0033445 k( 139) = ( 0.0125000 0.0072169 0.3384956), wk = 0.0033445 k( 140) = ( 0.0250000 0.0144338 0.3384956), wk = 0.0033445 k( 141) = ( 0.0375000 0.0216506 0.3384956), wk = 0.0033445 k( 142) = ( 0.0500000 0.0288675 0.3384956), wk = 0.0033445 k( 143) = ( 0.0625000 0.0360844 0.3384956), wk = 0.0033445 k( 144) = ( 0.0750000 0.0433013 0.3384956), wk = 0.0033445 k( 145) = ( 0.0875000 0.0505181 0.3384956), wk = 0.0033445 k( 146) = ( 0.1000000 0.0577350 0.3384956), wk = 0.0033445 k( 147) = ( 0.1125000 0.0649519 0.3384956), wk = 0.0033445 k( 148) = ( 0.1250000 0.0721688 0.3384956), wk = 0.0033445 k( 149) = ( 0.1375000 0.0793857 0.3384956), wk = 0.0033445 k( 150) = ( 0.1500000 0.0866025 0.3384956), wk = 0.0033445 k( 151) = ( 0.1625000 0.0938194 0.3384956), wk = 0.0033445 k( 152) = ( 0.1750000 0.1010363 0.3384956), wk = 0.0033445 k( 153) = ( 0.1875000 0.1082532 0.3384956), wk = 0.0033445 k( 154) = ( 0.2000000 0.1154701 0.3384956), wk = 0.0033445 k( 155) = ( 0.2125000 0.1226869 0.3384956), wk = 0.0033445 k( 156) = ( 0.2250000 0.1299038 0.3384956), wk = 0.0033445 k( 157) = ( 0.2375000 0.1371207 0.3384956), wk = 0.0033445 k( 158) = ( 0.2500000 0.1443376 0.3384956), wk = 0.0033445 k( 159) = ( 0.2625000 0.1515544 0.3384956), wk = 0.0033445 k( 160) = ( 0.2750000 0.1587713 0.3384956), wk = 0.0033445 k( 161) = ( 0.2875000 0.1659882 0.3384956), wk = 0.0033445 k( 162) = ( 0.3000000 0.1732051 0.3384956), wk = 0.0033445 k( 163) = ( 0.3125000 0.1804220 0.3384956), wk = 0.0033445 k( 164) = ( 0.3250000 0.1876388 0.3384956), wk = 0.0033445 k( 165) = ( 0.3375000 0.1948557 0.3384956), wk = 0.0033445 k( 166) = ( 0.3500000 0.2020726 0.3384956), wk = 0.0033445 k( 167) = ( 0.3625000 0.2092895 0.3384956), wk = 0.0033445 k( 168) = ( 0.3750000 0.2165064 0.3384956), wk = 0.0033445 k( 169) = ( 0.3875000 0.2237232 0.3384956), wk = 0.0033445 k( 170) = ( 0.4000000 0.2309401 0.3384956), wk = 0.0033445 k( 171) = ( 0.4125000 0.2381570 0.3384956), wk = 0.0033445 k( 172) = ( 0.4250000 0.2453739 0.3384956), wk = 0.0033445 k( 173) = ( 0.4375000 0.2525907 0.3384956), wk = 0.0033445 k( 174) = ( 0.4500000 0.2598076 0.3384956), wk = 0.0033445 k( 175) = ( 0.4625000 0.2670245 0.3384956), wk = 0.0033445 k( 176) = ( 0.4750000 0.2742414 0.3384956), wk = 0.0033445 k( 177) = ( 0.4875000 0.2814583 0.3384956), wk = 0.0033445 k( 178) = ( 0.5000000 0.2886751 0.3384956), wk = 0.0033445 k( 179) = ( 0.5000000 0.2886751 0.3384956), wk = 0.0033445 k( 180) = ( 0.4927536 0.3012262 0.3384956), wk = 0.0033445 k( 181) = ( 0.4855073 0.3137773 0.3384956), wk = 0.0033445 k( 182) = ( 0.4782609 0.3263284 0.3384956), wk = 0.0033445 k( 183) = ( 0.4710145 0.3388795 0.3384956), wk = 0.0033445 k( 184) = ( 0.4637681 0.3514306 0.3384956), wk = 0.0033445 k( 185) = ( 0.4565217 0.3639817 0.3384956), wk = 0.0033445 k( 186) = ( 0.4492754 0.3765328 0.3384956), wk = 0.0033445 k( 187) = ( 0.4420290 0.3890839 0.3384956), wk = 0.0033445 k( 188) = ( 0.4347826 0.4016350 0.3384956), wk = 0.0033445 k( 189) = ( 0.4275362 0.4141861 0.3384956), wk = 0.0033445 k( 190) = ( 0.4202899 0.4267372 0.3384956), wk = 0.0033445 k( 191) = ( 0.4130435 0.4392882 0.3384956), wk = 0.0033445 k( 192) = ( 0.4057971 0.4518393 0.3384956), wk = 0.0033445 k( 193) = ( 0.3985507 0.4643904 0.3384956), wk = 0.0033445 k( 194) = ( 0.3913044 0.4769415 0.3384956), wk = 0.0033445 k( 195) = ( 0.3840580 0.4894926 0.3384956), wk = 0.0033445 k( 196) = ( 0.3768116 0.5020437 0.3384956), wk = 0.0033445 k( 197) = ( 0.3695652 0.5145948 0.3384956), wk = 0.0033445 k( 198) = ( 0.3623188 0.5271459 0.3384956), wk = 0.0033445 k( 199) = ( 0.3550725 0.5396970 0.3384956), wk = 0.0033445 k( 200) = ( 0.3478261 0.5522481 0.3384956), wk = 0.0033445 k( 201) = ( 0.3405797 0.5647992 0.3384956), wk = 0.0033445 k( 202) = ( 0.3333333 0.5773503 0.3384956), wk = 0.0033445 k( 203) = ( 0.3333333 0.5773503 0.3384956), wk = 0.0033445 k( 204) = ( 0.3260870 0.5647992 0.3384956), wk = 0.0033445 k( 205) = ( 0.3188406 0.5522481 0.3384956), wk = 0.0033445 k( 206) = ( 0.3115942 0.5396970 0.3384956), wk = 0.0033445 k( 207) = ( 0.3043478 0.5271459 0.3384956), wk = 0.0033445 k( 208) = ( 0.2971014 0.5145948 0.3384956), wk = 0.0033445 k( 209) = ( 0.2898551 0.5020437 0.3384956), wk = 0.0033445 k( 210) = ( 0.2826087 0.4894926 0.3384956), wk = 0.0033445 k( 211) = ( 0.2753623 0.4769415 0.3384956), wk = 0.0033445 k( 212) = ( 0.2681159 0.4643904 0.3384956), wk = 0.0033445 k( 213) = ( 0.2608696 0.4518393 0.3384956), wk = 0.0033445 k( 214) = ( 0.2536232 0.4392883 0.3384956), wk = 0.0033445 k( 215) = ( 0.2463768 0.4267372 0.3384956), wk = 0.0033445 k( 216) = ( 0.2391304 0.4141861 0.3384956), wk = 0.0033445 k( 217) = ( 0.2318841 0.4016350 0.3384956), wk = 0.0033445 k( 218) = ( 0.2246377 0.3890839 0.3384956), wk = 0.0033445 k( 219) = ( 0.2173913 0.3765328 0.3384956), wk = 0.0033445 k( 220) = ( 0.2101449 0.3639817 0.3384956), wk = 0.0033445 k( 221) = ( 0.2028986 0.3514306 0.3384956), wk = 0.0033445 k( 222) = ( 0.1956522 0.3388795 0.3384956), wk = 0.0033445 k( 223) = ( 0.1884058 0.3263284 0.3384956), wk = 0.0033445 k( 224) = ( 0.1811594 0.3137773 0.3384956), wk = 0.0033445 k( 225) = ( 0.1739130 0.3012262 0.3384956), wk = 0.0033445 k( 226) = ( 0.1666667 0.2886751 0.3384956), wk = 0.0033445 k( 227) = ( 0.1594203 0.2761240 0.3384956), wk = 0.0033445 k( 228) = ( 0.1521739 0.2635729 0.3384956), wk = 0.0033445 k( 229) = ( 0.1449275 0.2510219 0.3384956), wk = 0.0033445 k( 230) = ( 0.1376812 0.2384708 0.3384956), wk = 0.0033445 k( 231) = ( 0.1304348 0.2259197 0.3384956), wk = 0.0033445 k( 232) = ( 0.1231884 0.2133686 0.3384956), wk = 0.0033445 k( 233) = ( 0.1159420 0.2008175 0.3384956), wk = 0.0033445 k( 234) = ( 0.1086957 0.1882664 0.3384956), wk = 0.0033445 k( 235) = ( 0.1014493 0.1757153 0.3384956), wk = 0.0033445 k( 236) = ( 0.0942029 0.1631642 0.3384956), wk = 0.0033445 k( 237) = ( 0.0869565 0.1506131 0.3384956), wk = 0.0033445 k( 238) = ( 0.0797101 0.1380620 0.3384956), wk = 0.0033445 k( 239) = ( 0.0724638 0.1255109 0.3384956), wk = 0.0033445 k( 240) = ( 0.0652174 0.1129598 0.3384956), wk = 0.0033445 k( 241) = ( 0.0579710 0.1004087 0.3384956), wk = 0.0033445 k( 242) = ( 0.0507246 0.0878577 0.3384956), wk = 0.0033445 k( 243) = ( 0.0434783 0.0753066 0.3384956), wk = 0.0033445 k( 244) = ( 0.0362319 0.0627555 0.3384956), wk = 0.0033445 k( 245) = ( 0.0289855 0.0502044 0.3384956), wk = 0.0033445 k( 246) = ( 0.0217391 0.0376533 0.3384956), wk = 0.0033445 k( 247) = ( 0.0144928 0.0251022 0.3384956), wk = 0.0033445 k( 248) = ( 0.0072464 0.0125511 0.3384956), wk = 0.0033445 k( 249) = ( 0.0000000 0.0000000 0.3384956), wk = 0.0033445 k( 250) = ( 0.5000000 0.2886751 0.3384956), wk = 0.0033445 k( 251) = ( 0.5000000 0.2886751 0.3243916), wk = 0.0033445 k( 252) = ( 0.5000000 0.2886751 0.3102876), wk = 0.0033445 k( 253) = ( 0.5000000 0.2886751 0.2961836), wk = 0.0033445 k( 254) = ( 0.5000000 0.2886751 0.2820796), wk = 0.0033445 k( 255) = ( 0.5000000 0.2886751 0.2679757), wk = 0.0033445 k( 256) = ( 0.5000000 0.2886751 0.2538717), wk = 0.0033445 k( 257) = ( 0.5000000 0.2886751 0.2397677), wk = 0.0033445 k( 258) = ( 0.5000000 0.2886751 0.2256637), wk = 0.0033445 k( 259) = ( 0.5000000 0.2886751 0.2115597), wk = 0.0033445 k( 260) = ( 0.5000000 0.2886751 0.1974558), wk = 0.0033445 k( 261) = ( 0.5000000 0.2886751 0.1833518), wk = 0.0033445 k( 262) = ( 0.5000000 0.2886751 0.1692478), wk = 0.0033445 k( 263) = ( 0.5000000 0.2886751 0.1551438), wk = 0.0033445 k( 264) = ( 0.5000000 0.2886751 0.1410398), wk = 0.0033445 k( 265) = ( 0.5000000 0.2886751 0.1269358), wk = 0.0033445 k( 266) = ( 0.5000000 0.2886751 0.1128319), wk = 0.0033445 k( 267) = ( 0.5000000 0.2886751 0.0987279), wk = 0.0033445 k( 268) = ( 0.5000000 0.2886751 0.0846239), wk = 0.0033445 k( 269) = ( 0.5000000 0.2886751 0.0705199), wk = 0.0033445 k( 270) = ( 0.5000000 0.2886751 0.0564159), wk = 0.0033445 k( 271) = ( 0.5000000 0.2886751 0.0423119), wk = 0.0033445 k( 272) = ( 0.5000000 0.2886751 0.0282080), wk = 0.0033445 k( 273) = ( 0.5000000 0.2886751 0.0141040), wk = 0.0033445 k( 274) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0033445 k( 275) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0033445 k( 276) = ( 0.3333333 0.5773503 0.0141040), wk = 0.0033445 k( 277) = ( 0.3333333 0.5773503 0.0282080), wk = 0.0033445 k( 278) = ( 0.3333333 0.5773503 0.0423119), wk = 0.0033445 k( 279) = ( 0.3333333 0.5773503 0.0564159), wk = 0.0033445 k( 280) = ( 0.3333333 0.5773503 0.0705199), wk = 0.0033445 k( 281) = ( 0.3333333 0.5773503 0.0846239), wk = 0.0033445 k( 282) = ( 0.3333333 0.5773503 0.0987279), wk = 0.0033445 k( 283) = ( 0.3333333 0.5773503 0.1128319), wk = 0.0033445 k( 284) = ( 0.3333333 0.5773503 0.1269358), wk = 0.0033445 k( 285) = ( 0.3333333 0.5773503 0.1410398), wk = 0.0033445 k( 286) = ( 0.3333333 0.5773503 0.1551438), wk = 0.0033445 k( 287) = ( 0.3333333 0.5773503 0.1692478), wk = 0.0033445 k( 288) = ( 0.3333333 0.5773503 0.1833518), wk = 0.0033445 k( 289) = ( 0.3333333 0.5773503 0.1974558), wk = 0.0033445 k( 290) = ( 0.3333333 0.5773503 0.2115597), wk = 0.0033445 k( 291) = ( 0.3333333 0.5773503 0.2256637), wk = 0.0033445 k( 292) = ( 0.3333333 0.5773503 0.2397677), wk = 0.0033445 k( 293) = ( 0.3333333 0.5773503 0.2538717), wk = 0.0033445 k( 294) = ( 0.3333333 0.5773503 0.2679757), wk = 0.0033445 k( 295) = ( 0.3333333 0.5773503 0.2820796), wk = 0.0033445 k( 296) = ( 0.3333333 0.5773503 0.2961836), wk = 0.0033445 k( 297) = ( 0.3333333 0.5773503 0.3102876), wk = 0.0033445 k( 298) = ( 0.3333333 0.5773503 0.3243916), wk = 0.0033445 k( 299) = ( 0.3333333 0.5773503 0.3384956), wk = 0.0033445 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033445 k( 2) = ( 0.0125000 0.0000000 0.0000000), wk = 0.0033445 k( 3) = ( 0.0250000 0.0000000 0.0000000), wk = 0.0033445 k( 4) = ( 0.0375000 0.0000000 0.0000000), wk = 0.0033445 k( 5) = ( 0.0500000 0.0000000 0.0000000), wk = 0.0033445 k( 6) = ( 0.0625000 0.0000000 0.0000000), wk = 0.0033445 k( 7) = ( 0.0750000 0.0000000 0.0000000), wk = 0.0033445 k( 8) = ( 0.0875000 0.0000000 0.0000000), wk = 0.0033445 k( 9) = ( 0.1000000 0.0000000 0.0000000), wk = 0.0033445 k( 10) = ( 0.1125000 0.0000000 0.0000000), wk = 0.0033445 k( 11) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0033445 k( 12) = ( 0.1375000 0.0000000 0.0000000), wk = 0.0033445 k( 13) = ( 0.1500000 0.0000000 0.0000000), wk = 0.0033445 k( 14) = ( 0.1625000 0.0000000 0.0000000), wk = 0.0033445 k( 15) = ( 0.1750000 0.0000000 0.0000000), wk = 0.0033445 k( 16) = ( 0.1875000 0.0000000 0.0000000), wk = 0.0033445 k( 17) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0033445 k( 18) = ( 0.2125000 0.0000000 0.0000000), wk = 0.0033445 k( 19) = ( 0.2250000 0.0000000 0.0000000), wk = 0.0033445 k( 20) = ( 0.2375000 0.0000000 0.0000000), wk = 0.0033445 k( 21) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0033445 k( 22) = ( 0.2625000 0.0000000 0.0000000), wk = 0.0033445 k( 23) = ( 0.2750000 0.0000000 0.0000000), wk = 0.0033445 k( 24) = ( 0.2875000 0.0000000 0.0000000), wk = 0.0033445 k( 25) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0033445 k( 26) = ( 0.3125000 0.0000000 0.0000000), wk = 0.0033445 k( 27) = ( 0.3250000 0.0000000 0.0000000), wk = 0.0033445 k( 28) = ( 0.3375000 0.0000000 -0.0000000), wk = 0.0033445 k( 29) = ( 0.3500000 0.0000000 0.0000000), wk = 0.0033445 k( 30) = ( 0.3625000 0.0000000 0.0000000), wk = 0.0033445 k( 31) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0033445 k( 32) = ( 0.3875000 0.0000000 0.0000000), wk = 0.0033445 k( 33) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0033445 k( 34) = ( 0.4125000 0.0000000 0.0000000), wk = 0.0033445 k( 35) = ( 0.4250000 0.0000000 0.0000000), wk = 0.0033445 k( 36) = ( 0.4375000 0.0000000 0.0000000), wk = 0.0033445 k( 37) = ( 0.4500000 0.0000000 0.0000000), wk = 0.0033445 k( 38) = ( 0.4625000 0.0000000 -0.0000000), wk = 0.0033445 k( 39) = ( 0.4750000 0.0000000 0.0000000), wk = 0.0033445 k( 40) = ( 0.4875000 0.0000000 0.0000000), wk = 0.0033445 k( 41) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0033445 k( 42) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0033445 k( 43) = ( 0.4927536 0.0144928 0.0000000), wk = 0.0033445 k( 44) = ( 0.4855073 0.0289855 0.0000000), wk = 0.0033445 k( 45) = ( 0.4782609 0.0434783 0.0000000), wk = 0.0033445 k( 46) = ( 0.4710145 0.0579710 0.0000000), wk = 0.0033445 k( 47) = ( 0.4637681 0.0724638 0.0000000), wk = 0.0033445 k( 48) = ( 0.4565217 0.0869565 -0.0000000), wk = 0.0033445 k( 49) = ( 0.4492754 0.1014493 -0.0000000), wk = 0.0033445 k( 50) = ( 0.4420290 0.1159420 0.0000000), wk = 0.0033445 k( 51) = ( 0.4347826 0.1304348 0.0000000), wk = 0.0033445 k( 52) = ( 0.4275362 0.1449275 0.0000000), wk = 0.0033445 k( 53) = ( 0.4202899 0.1594203 0.0000000), wk = 0.0033445 k( 54) = ( 0.4130435 0.1739130 -0.0000000), wk = 0.0033445 k( 55) = ( 0.4057971 0.1884058 0.0000000), wk = 0.0033445 k( 56) = ( 0.3985507 0.2028986 -0.0000000), wk = 0.0033445 k( 57) = ( 0.3913044 0.2173913 -0.0000000), wk = 0.0033445 k( 58) = ( 0.3840580 0.2318841 0.0000000), wk = 0.0033445 k( 59) = ( 0.3768116 0.2463768 0.0000000), wk = 0.0033445 k( 60) = ( 0.3695652 0.2608696 -0.0000000), wk = 0.0033445 k( 61) = ( 0.3623188 0.2753623 0.0000000), wk = 0.0033445 k( 62) = ( 0.3550725 0.2898551 0.0000000), wk = 0.0033445 k( 63) = ( 0.3478261 0.3043478 0.0000000), wk = 0.0033445 k( 64) = ( 0.3405797 0.3188406 0.0000000), wk = 0.0033445 k( 65) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0033445 k( 66) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0033445 k( 67) = ( 0.3260870 0.3260870 0.0000000), wk = 0.0033445 k( 68) = ( 0.3188406 0.3188406 0.0000000), wk = 0.0033445 k( 69) = ( 0.3115942 0.3115942 0.0000000), wk = 0.0033445 k( 70) = ( 0.3043478 0.3043478 0.0000000), wk = 0.0033445 k( 71) = ( 0.2971014 0.2971015 0.0000000), wk = 0.0033445 k( 72) = ( 0.2898551 0.2898551 0.0000000), wk = 0.0033445 k( 73) = ( 0.2826087 0.2826087 0.0000000), wk = 0.0033445 k( 74) = ( 0.2753623 0.2753623 0.0000000), wk = 0.0033445 k( 75) = ( 0.2681159 0.2681159 -0.0000000), wk = 0.0033445 k( 76) = ( 0.2608696 0.2608696 0.0000000), wk = 0.0033445 k( 77) = ( 0.2536232 0.2536232 0.0000000), wk = 0.0033445 k( 78) = ( 0.2463768 0.2463768 0.0000000), wk = 0.0033445 k( 79) = ( 0.2391304 0.2391304 -0.0000000), wk = 0.0033445 k( 80) = ( 0.2318841 0.2318841 0.0000000), wk = 0.0033445 k( 81) = ( 0.2246377 0.2246377 0.0000000), wk = 0.0033445 k( 82) = ( 0.2173913 0.2173913 0.0000000), wk = 0.0033445 k( 83) = ( 0.2101449 0.2101449 0.0000000), wk = 0.0033445 k( 84) = ( 0.2028986 0.2028986 0.0000000), wk = 0.0033445 k( 85) = ( 0.1956522 0.1956522 -0.0000000), wk = 0.0033445 k( 86) = ( 0.1884058 0.1884058 0.0000000), wk = 0.0033445 k( 87) = ( 0.1811594 0.1811594 0.0000000), wk = 0.0033445 k( 88) = ( 0.1739130 0.1739130 0.0000000), wk = 0.0033445 k( 89) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0033445 k( 90) = ( 0.1594203 0.1594203 0.0000000), wk = 0.0033445 k( 91) = ( 0.1521739 0.1521739 0.0000000), wk = 0.0033445 k( 92) = ( 0.1449275 0.1449275 0.0000000), wk = 0.0033445 k( 93) = ( 0.1376812 0.1376812 0.0000000), wk = 0.0033445 k( 94) = ( 0.1304348 0.1304348 0.0000000), wk = 0.0033445 k( 95) = ( 0.1231884 0.1231884 0.0000000), wk = 0.0033445 k( 96) = ( 0.1159420 0.1159420 0.0000000), wk = 0.0033445 k( 97) = ( 0.1086957 0.1086957 0.0000000), wk = 0.0033445 k( 98) = ( 0.1014493 0.1014493 0.0000000), wk = 0.0033445 k( 99) = ( 0.0942029 0.0942029 0.0000000), wk = 0.0033445 k( 100) = ( 0.0869565 0.0869565 0.0000000), wk = 0.0033445 k( 101) = ( 0.0797101 0.0797101 0.0000000), wk = 0.0033445 k( 102) = ( 0.0724638 0.0724638 0.0000000), wk = 0.0033445 k( 103) = ( 0.0652174 0.0652174 0.0000000), wk = 0.0033445 k( 104) = ( 0.0579710 0.0579710 0.0000000), wk = 0.0033445 k( 105) = ( 0.0507246 0.0507246 0.0000000), wk = 0.0033445 k( 106) = ( 0.0434783 0.0434783 0.0000000), wk = 0.0033445 k( 107) = ( 0.0362319 0.0362319 0.0000000), wk = 0.0033445 k( 108) = ( 0.0289855 0.0289855 0.0000000), wk = 0.0033445 k( 109) = ( 0.0217391 0.0217391 0.0000000), wk = 0.0033445 k( 110) = ( 0.0144928 0.0144928 0.0000000), wk = 0.0033445 k( 111) = ( 0.0072464 0.0072464 0.0000000), wk = 0.0033445 k( 112) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033445 k( 113) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033445 k( 114) = ( 0.0000000 0.0000000 0.0208333), wk = 0.0033445 k( 115) = ( 0.0000000 0.0000000 0.0416667), wk = 0.0033445 k( 116) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0033445 k( 117) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0033445 k( 118) = ( 0.0000000 0.0000000 0.1041667), wk = 0.0033445 k( 119) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0033445 k( 120) = ( 0.0000000 0.0000000 0.1458333), wk = 0.0033445 k( 121) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0033445 k( 122) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0033445 k( 123) = ( 0.0000000 0.0000000 0.2083333), wk = 0.0033445 k( 124) = ( 0.0000000 0.0000000 0.2291667), wk = 0.0033445 k( 125) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0033445 k( 126) = ( 0.0000000 0.0000000 0.2708333), wk = 0.0033445 k( 127) = ( 0.0000000 0.0000000 0.2916667), wk = 0.0033445 k( 128) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0033445 k( 129) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0033445 k( 130) = ( 0.0000000 0.0000000 0.3541667), wk = 0.0033445 k( 131) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0033445 k( 132) = ( 0.0000000 0.0000000 0.3958333), wk = 0.0033445 k( 133) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0033445 k( 134) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0033445 k( 135) = ( 0.0000000 0.0000000 0.4583333), wk = 0.0033445 k( 136) = ( 0.0000000 0.0000000 0.4791667), wk = 0.0033445 k( 137) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033445 k( 138) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033445 k( 139) = ( 0.0125000 0.0000000 0.5000000), wk = 0.0033445 k( 140) = ( 0.0250000 0.0000000 0.5000000), wk = 0.0033445 k( 141) = ( 0.0375000 0.0000000 0.5000000), wk = 0.0033445 k( 142) = ( 0.0500000 0.0000000 0.5000000), wk = 0.0033445 k( 143) = ( 0.0625000 0.0000000 0.5000000), wk = 0.0033445 k( 144) = ( 0.0750000 0.0000000 0.5000000), wk = 0.0033445 k( 145) = ( 0.0875000 0.0000000 0.5000000), wk = 0.0033445 k( 146) = ( 0.1000000 0.0000000 0.5000000), wk = 0.0033445 k( 147) = ( 0.1125000 0.0000000 0.5000000), wk = 0.0033445 k( 148) = ( 0.1250000 0.0000000 0.5000000), wk = 0.0033445 k( 149) = ( 0.1375000 0.0000000 0.5000000), wk = 0.0033445 k( 150) = ( 0.1500000 0.0000000 0.5000000), wk = 0.0033445 k( 151) = ( 0.1625000 0.0000000 0.5000000), wk = 0.0033445 k( 152) = ( 0.1750000 0.0000000 0.5000000), wk = 0.0033445 k( 153) = ( 0.1875000 0.0000000 0.5000000), wk = 0.0033445 k( 154) = ( 0.2000000 0.0000000 0.5000000), wk = 0.0033445 k( 155) = ( 0.2125000 0.0000000 0.5000000), wk = 0.0033445 k( 156) = ( 0.2250000 0.0000000 0.5000000), wk = 0.0033445 k( 157) = ( 0.2375000 0.0000000 0.5000000), wk = 0.0033445 k( 158) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0033445 k( 159) = ( 0.2625000 0.0000000 0.5000000), wk = 0.0033445 k( 160) = ( 0.2750000 0.0000000 0.5000000), wk = 0.0033445 k( 161) = ( 0.2875000 0.0000000 0.5000000), wk = 0.0033445 k( 162) = ( 0.3000000 0.0000000 0.5000000), wk = 0.0033445 k( 163) = ( 0.3125000 0.0000000 0.5000000), wk = 0.0033445 k( 164) = ( 0.3250000 0.0000000 0.5000000), wk = 0.0033445 k( 165) = ( 0.3375000 0.0000000 0.5000000), wk = 0.0033445 k( 166) = ( 0.3500000 0.0000000 0.5000000), wk = 0.0033445 k( 167) = ( 0.3625000 0.0000000 0.5000000), wk = 0.0033445 k( 168) = ( 0.3750000 0.0000000 0.5000000), wk = 0.0033445 k( 169) = ( 0.3875000 0.0000000 0.5000000), wk = 0.0033445 k( 170) = ( 0.4000000 0.0000000 0.5000000), wk = 0.0033445 k( 171) = ( 0.4125000 0.0000000 0.5000000), wk = 0.0033445 k( 172) = ( 0.4250000 0.0000000 0.5000000), wk = 0.0033445 k( 173) = ( 0.4375000 0.0000000 0.5000000), wk = 0.0033445 k( 174) = ( 0.4500000 0.0000000 0.5000000), wk = 0.0033445 k( 175) = ( 0.4625000 0.0000000 0.5000000), wk = 0.0033445 k( 176) = ( 0.4750000 0.0000000 0.5000000), wk = 0.0033445 k( 177) = ( 0.4875000 0.0000000 0.5000000), wk = 0.0033445 k( 178) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0033445 k( 179) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0033445 k( 180) = ( 0.4927536 0.0144928 0.5000000), wk = 0.0033445 k( 181) = ( 0.4855073 0.0289855 0.5000000), wk = 0.0033445 k( 182) = ( 0.4782609 0.0434783 0.5000000), wk = 0.0033445 k( 183) = ( 0.4710145 0.0579710 0.5000000), wk = 0.0033445 k( 184) = ( 0.4637681 0.0724638 0.5000000), wk = 0.0033445 k( 185) = ( 0.4565217 0.0869565 0.5000000), wk = 0.0033445 k( 186) = ( 0.4492754 0.1014493 0.5000000), wk = 0.0033445 k( 187) = ( 0.4420290 0.1159420 0.5000000), wk = 0.0033445 k( 188) = ( 0.4347826 0.1304348 0.5000000), wk = 0.0033445 k( 189) = ( 0.4275362 0.1449275 0.5000000), wk = 0.0033445 k( 190) = ( 0.4202899 0.1594203 0.5000000), wk = 0.0033445 k( 191) = ( 0.4130435 0.1739130 0.5000000), wk = 0.0033445 k( 192) = ( 0.4057971 0.1884058 0.5000000), wk = 0.0033445 k( 193) = ( 0.3985507 0.2028986 0.5000000), wk = 0.0033445 k( 194) = ( 0.3913044 0.2173913 0.5000000), wk = 0.0033445 k( 195) = ( 0.3840580 0.2318841 0.5000000), wk = 0.0033445 k( 196) = ( 0.3768116 0.2463768 0.5000000), wk = 0.0033445 k( 197) = ( 0.3695652 0.2608696 0.5000000), wk = 0.0033445 k( 198) = ( 0.3623188 0.2753623 0.5000000), wk = 0.0033445 k( 199) = ( 0.3550725 0.2898551 0.5000000), wk = 0.0033445 k( 200) = ( 0.3478261 0.3043478 0.5000000), wk = 0.0033445 k( 201) = ( 0.3405797 0.3188406 0.5000000), wk = 0.0033445 k( 202) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0033445 k( 203) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0033445 k( 204) = ( 0.3260870 0.3260870 0.5000000), wk = 0.0033445 k( 205) = ( 0.3188406 0.3188406 0.5000000), wk = 0.0033445 k( 206) = ( 0.3115942 0.3115942 0.5000000), wk = 0.0033445 k( 207) = ( 0.3043478 0.3043478 0.5000000), wk = 0.0033445 k( 208) = ( 0.2971014 0.2971015 0.5000000), wk = 0.0033445 k( 209) = ( 0.2898551 0.2898551 0.5000000), wk = 0.0033445 k( 210) = ( 0.2826087 0.2826087 0.5000000), wk = 0.0033445 k( 211) = ( 0.2753623 0.2753623 0.5000000), wk = 0.0033445 k( 212) = ( 0.2681159 0.2681159 0.5000000), wk = 0.0033445 k( 213) = ( 0.2608696 0.2608696 0.5000000), wk = 0.0033445 k( 214) = ( 0.2536232 0.2536232 0.5000000), wk = 0.0033445 k( 215) = ( 0.2463768 0.2463768 0.5000000), wk = 0.0033445 k( 216) = ( 0.2391304 0.2391304 0.5000000), wk = 0.0033445 k( 217) = ( 0.2318841 0.2318841 0.5000000), wk = 0.0033445 k( 218) = ( 0.2246377 0.2246377 0.5000000), wk = 0.0033445 k( 219) = ( 0.2173913 0.2173913 0.5000000), wk = 0.0033445 k( 220) = ( 0.2101449 0.2101449 0.5000000), wk = 0.0033445 k( 221) = ( 0.2028986 0.2028986 0.5000000), wk = 0.0033445 k( 222) = ( 0.1956522 0.1956522 0.5000000), wk = 0.0033445 k( 223) = ( 0.1884058 0.1884058 0.5000000), wk = 0.0033445 k( 224) = ( 0.1811594 0.1811594 0.5000000), wk = 0.0033445 k( 225) = ( 0.1739130 0.1739130 0.5000000), wk = 0.0033445 k( 226) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0033445 k( 227) = ( 0.1594203 0.1594203 0.5000000), wk = 0.0033445 k( 228) = ( 0.1521739 0.1521739 0.5000000), wk = 0.0033445 k( 229) = ( 0.1449275 0.1449275 0.5000000), wk = 0.0033445 k( 230) = ( 0.1376812 0.1376812 0.5000000), wk = 0.0033445 k( 231) = ( 0.1304348 0.1304348 0.5000000), wk = 0.0033445 k( 232) = ( 0.1231884 0.1231884 0.5000000), wk = 0.0033445 k( 233) = ( 0.1159420 0.1159420 0.5000000), wk = 0.0033445 k( 234) = ( 0.1086957 0.1086957 0.5000000), wk = 0.0033445 k( 235) = ( 0.1014493 0.1014493 0.5000000), wk = 0.0033445 k( 236) = ( 0.0942029 0.0942029 0.5000000), wk = 0.0033445 k( 237) = ( 0.0869565 0.0869565 0.5000000), wk = 0.0033445 k( 238) = ( 0.0797101 0.0797101 0.5000000), wk = 0.0033445 k( 239) = ( 0.0724638 0.0724638 0.5000000), wk = 0.0033445 k( 240) = ( 0.0652174 0.0652174 0.5000000), wk = 0.0033445 k( 241) = ( 0.0579710 0.0579710 0.5000000), wk = 0.0033445 k( 242) = ( 0.0507246 0.0507246 0.5000000), wk = 0.0033445 k( 243) = ( 0.0434783 0.0434783 0.5000000), wk = 0.0033445 k( 244) = ( 0.0362319 0.0362319 0.5000000), wk = 0.0033445 k( 245) = ( 0.0289855 0.0289855 0.5000000), wk = 0.0033445 k( 246) = ( 0.0217391 0.0217391 0.5000000), wk = 0.0033445 k( 247) = ( 0.0144928 0.0144928 0.5000000), wk = 0.0033445 k( 248) = ( 0.0072464 0.0072464 0.5000000), wk = 0.0033445 k( 249) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033445 k( 250) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0033445 k( 251) = ( 0.5000000 0.0000000 0.4791667), wk = 0.0033445 k( 252) = ( 0.5000000 0.0000000 0.4583333), wk = 0.0033445 k( 253) = ( 0.5000000 0.0000000 0.4375000), wk = 0.0033445 k( 254) = ( 0.5000000 0.0000000 0.4166667), wk = 0.0033445 k( 255) = ( 0.5000000 0.0000000 0.3958333), wk = 0.0033445 k( 256) = ( 0.5000000 0.0000000 0.3750000), wk = 0.0033445 k( 257) = ( 0.5000000 0.0000000 0.3541667), wk = 0.0033445 k( 258) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0033445 k( 259) = ( 0.5000000 0.0000000 0.3125000), wk = 0.0033445 k( 260) = ( 0.5000000 0.0000000 0.2916667), wk = 0.0033445 k( 261) = ( 0.5000000 0.0000000 0.2708333), wk = 0.0033445 k( 262) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0033445 k( 263) = ( 0.5000000 0.0000000 0.2291667), wk = 0.0033445 k( 264) = ( 0.5000000 0.0000000 0.2083333), wk = 0.0033445 k( 265) = ( 0.5000000 0.0000000 0.1875000), wk = 0.0033445 k( 266) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0033445 k( 267) = ( 0.5000000 0.0000000 0.1458333), wk = 0.0033445 k( 268) = ( 0.5000000 0.0000000 0.1250000), wk = 0.0033445 k( 269) = ( 0.5000000 0.0000000 0.1041667), wk = 0.0033445 k( 270) = ( 0.5000000 0.0000000 0.0833333), wk = 0.0033445 k( 271) = ( 0.5000000 0.0000000 0.0625000), wk = 0.0033445 k( 272) = ( 0.5000000 0.0000000 0.0416667), wk = 0.0033445 k( 273) = ( 0.5000000 0.0000000 0.0208333), wk = 0.0033445 k( 274) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0033445 k( 275) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0033445 k( 276) = ( 0.3333333 0.3333333 0.0208333), wk = 0.0033445 k( 277) = ( 0.3333333 0.3333333 0.0416667), wk = 0.0033445 k( 278) = ( 0.3333333 0.3333333 0.0625000), wk = 0.0033445 k( 279) = ( 0.3333333 0.3333333 0.0833333), wk = 0.0033445 k( 280) = ( 0.3333333 0.3333333 0.1041667), wk = 0.0033445 k( 281) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0033445 k( 282) = ( 0.3333333 0.3333333 0.1458333), wk = 0.0033445 k( 283) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0033445 k( 284) = ( 0.3333333 0.3333333 0.1875000), wk = 0.0033445 k( 285) = ( 0.3333333 0.3333333 0.2083333), wk = 0.0033445 k( 286) = ( 0.3333333 0.3333333 0.2291667), wk = 0.0033445 k( 287) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0033445 k( 288) = ( 0.3333333 0.3333333 0.2708333), wk = 0.0033445 k( 289) = ( 0.3333333 0.3333333 0.2916667), wk = 0.0033445 k( 290) = ( 0.3333333 0.3333333 0.3125000), wk = 0.0033445 k( 291) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0033445 k( 292) = ( 0.3333333 0.3333333 0.3541667), wk = 0.0033445 k( 293) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0033445 k( 294) = ( 0.3333333 0.3333333 0.3958333), wk = 0.0033445 k( 295) = ( 0.3333333 0.3333333 0.4166667), wk = 0.0033445 k( 296) = ( 0.3333333 0.3333333 0.4375000), wk = 0.0033445 k( 297) = ( 0.3333333 0.3333333 0.4583333), wk = 0.0033445 k( 298) = ( 0.3333333 0.3333333 0.4791667), wk = 0.0033445 k( 299) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0033445 Dense grid: 43469 G-vectors FFT dimensions: ( 45, 45, 60) Smooth grid: 36229 G-vectors FFT dimensions: ( 40, 40, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 254, 36) NL pseudopotentials 0.20 Mb ( 127, 102) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1211) G-vector shells 0.00 Mb ( 513) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.56 Mb ( 254, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.11 Mb ( 102, 2, 36) The potential is recalculated from file : ./PbI2.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.4 secs Computing kpt #: 2 total cpu time spent up to now is 2.7 secs Computing kpt #: 3 total cpu time spent up to now is 3.0 secs Computing kpt #: 4 total cpu time spent up to now is 3.2 secs Computing kpt #: 5 total cpu time spent up to now is 3.5 secs Computing kpt #: 6 total cpu time spent up to now is 3.7 secs Computing kpt #: 7 total cpu time spent up to now is 4.0 secs Computing kpt #: 8 total cpu time spent up to now is 4.3 secs Computing kpt #: 9 total cpu time spent up to now is 4.6 secs Computing kpt #: 10 total cpu time spent up to now is 4.9 secs Computing kpt #: 11 total cpu time spent up to now is 5.1 secs Computing kpt #: 12 total cpu time spent up to now is 5.4 secs Computing kpt #: 13 total cpu time spent up to now is 5.7 secs Computing kpt #: 14 total cpu time spent up to now is 6.0 secs Computing kpt #: 15 total cpu time spent up to now is 6.3 secs Computing kpt #: 16 total cpu time spent up to now is 6.6 secs Computing kpt #: 17 total cpu time spent up to now is 6.9 secs Computing kpt #: 18 total cpu time spent up to now is 7.1 secs Computing kpt #: 19 total cpu time spent up to now is 7.3 secs Computing kpt #: 20 total cpu time spent up to now is 7.6 secs Computing kpt #: 21 total cpu time spent up to now is 7.8 secs Computing kpt #: 22 total cpu time spent up to now is 8.1 secs Computing kpt #: 23 total cpu time spent up to now is 8.3 secs Computing kpt #: 24 total cpu time spent up to now is 8.6 secs Computing kpt #: 25 total cpu time spent up to now is 8.8 secs Computing kpt #: 26 total cpu time spent up to now is 9.1 secs Computing kpt #: 27 total cpu time spent up to now is 9.3 secs Computing kpt #: 28 total cpu time spent up to now is 9.6 secs Computing kpt #: 29 total cpu time spent up to now is 9.8 secs Computing kpt #: 30 total cpu time spent up to now is 10.1 secs Computing kpt #: 31 total cpu time spent up to now is 10.3 secs Computing kpt #: 32 total cpu time spent up to now is 10.5 secs Computing kpt #: 33 total cpu time spent up to now is 10.8 secs Computing kpt #: 34 total cpu time spent up to now is 11.0 secs Computing kpt #: 35 total cpu time spent up to now is 11.3 secs Computing kpt #: 36 total cpu time spent up to now is 11.5 secs Computing kpt #: 37 total cpu time spent up to now is 11.8 secs Computing kpt #: 38 total cpu time spent up to now is 12.0 secs Computing kpt #: 39 total cpu time spent up to now is 12.2 secs Computing kpt #: 40 total cpu time spent up to now is 12.5 secs Computing kpt #: 41 total cpu time spent up to now is 12.7 secs Computing kpt #: 42 total cpu time spent up to now is 13.0 secs Computing kpt #: 43 total cpu time spent up to now is 13.2 secs Computing kpt #: 44 total cpu time spent up to now is 13.4 secs Computing kpt #: 45 total cpu time spent up to now is 13.7 secs Computing kpt #: 46 total cpu time spent up to now is 13.9 secs Computing kpt #: 47 total cpu time spent up to now is 14.2 secs Computing kpt #: 48 total cpu time spent up to now is 14.4 secs Computing kpt #: 49 total cpu time spent up to now is 14.7 secs Computing kpt #: 50 total cpu time spent up to now is 14.9 secs Computing kpt #: 51 total cpu time spent up to now is 15.2 secs Computing kpt #: 52 total cpu time spent up to now is 15.5 secs Computing kpt #: 53 total cpu time spent up to now is 15.7 secs Computing kpt #: 54 total cpu time spent up to now is 16.0 secs Computing kpt #: 55 total cpu time spent up to now is 16.3 secs Computing kpt #: 56 total cpu time spent up to now is 16.5 secs Computing kpt #: 57 total cpu time spent up to now is 16.8 secs Computing kpt #: 58 total cpu time spent up to now is 17.0 secs Computing kpt #: 59 total cpu time spent up to now is 17.3 secs Computing kpt #: 60 total cpu time spent up to now is 17.6 secs Computing kpt #: 61 total cpu time spent up to now is 17.8 secs Computing kpt #: 62 total cpu time spent up to now is 18.1 secs Computing kpt #: 63 total cpu time spent up to now is 18.4 secs Computing kpt #: 64 total cpu time spent up to now is 18.6 secs Computing kpt #: 65 total cpu time spent up to now is 18.9 secs Computing kpt #: 66 total cpu time spent up to now is 19.1 secs Computing kpt #: 67 total cpu time spent up to now is 19.4 secs Computing kpt #: 68 total cpu time spent up to now is 19.6 secs Computing kpt #: 69 total cpu time spent up to now is 19.9 secs Computing kpt #: 70 total cpu time spent up to now is 20.2 secs Computing kpt #: 71 total cpu time spent up to now is 20.4 secs Computing kpt #: 72 total cpu time spent up to now is 20.7 secs Computing kpt #: 73 total cpu time spent up to now is 20.9 secs Computing kpt #: 74 total cpu time spent up to now is 21.2 secs Computing kpt #: 75 total cpu time spent up to now is 21.4 secs Computing kpt #: 76 total cpu time spent up to now is 21.7 secs Computing kpt #: 77 total cpu time spent up to now is 21.9 secs Computing kpt #: 78 total cpu time spent up to now is 22.2 secs Computing kpt #: 79 total cpu time spent up to now is 22.4 secs Computing kpt #: 80 total cpu time spent up to now is 22.6 secs Computing kpt #: 81 total cpu time spent up to now is 22.9 secs Computing kpt #: 82 total cpu time spent up to now is 23.1 secs Computing kpt #: 83 total cpu time spent up to now is 23.4 secs Computing kpt #: 84 total cpu time spent up to now is 23.7 secs Computing kpt #: 85 total cpu time spent up to now is 24.0 secs Computing kpt #: 86 total cpu time spent up to now is 24.3 secs Computing kpt #: 87 total cpu time spent up to now is 24.6 secs Computing kpt #: 88 total cpu time spent up to now is 24.9 secs Computing kpt #: 89 total cpu time spent up to now is 25.2 secs Computing kpt #: 90 total cpu time spent up to now is 25.5 secs Computing kpt #: 91 total cpu time spent up to now is 25.7 secs Computing kpt #: 92 total cpu time spent up to now is 26.0 secs Computing kpt #: 93 total cpu time spent up to now is 26.3 secs Computing kpt #: 94 total cpu time spent up to now is 26.6 secs Computing kpt #: 95 total cpu time spent up to now is 26.9 secs Computing kpt #: 96 total cpu time spent up to now is 27.1 secs Computing kpt #: 97 total cpu time spent up to now is 27.4 secs Computing kpt #: 98 total cpu time spent up to now is 27.7 secs Computing kpt #: 99 total cpu time spent up to now is 28.0 secs Computing kpt #: 100 total cpu time spent up to now is 28.3 secs Computing kpt #: 101 total cpu time spent up to now is 28.6 secs Computing kpt #: 102 total cpu time spent up to now is 28.9 secs Computing kpt #: 103 total cpu time spent up to now is 29.2 secs Computing kpt #: 104 total cpu time spent up to now is 29.5 secs Computing kpt #: 105 total cpu time spent up to now is 29.8 secs Computing kpt #: 106 total cpu time spent up to now is 30.0 secs Computing kpt #: 107 total cpu time spent up to now is 30.3 secs Computing kpt #: 108 total cpu time spent up to now is 30.6 secs Computing kpt #: 109 total cpu time spent up to now is 30.8 secs Computing kpt #: 110 total cpu time spent up to now is 31.1 secs Computing kpt #: 111 total cpu time spent up to now is 31.4 secs Computing kpt #: 112 total cpu time spent up to now is 31.6 secs Computing kpt #: 113 total cpu time spent up to now is 31.9 secs Computing kpt #: 114 total cpu time spent up to now is 32.2 secs Computing kpt #: 115 total cpu time spent up to now is 32.4 secs Computing kpt #: 116 total cpu time spent up to now is 32.6 secs Computing kpt #: 117 total cpu time spent up to now is 32.9 secs Computing kpt #: 118 total cpu time spent up to now is 33.1 secs Computing kpt #: 119 total cpu time spent up to now is 33.3 secs Computing kpt #: 120 total cpu time spent up to now is 33.6 secs Computing kpt #: 121 total cpu time spent up to now is 33.8 secs Computing kpt #: 122 total cpu time spent up to now is 34.0 secs Computing kpt #: 123 total cpu time spent up to now is 34.2 secs Computing kpt #: 124 total cpu time spent up to now is 34.5 secs Computing kpt #: 125 total cpu time spent up to now is 34.7 secs Computing kpt #: 126 total cpu time spent up to now is 35.0 secs Computing kpt #: 127 total cpu time spent up to now is 35.2 secs Computing kpt #: 128 total cpu time spent up to now is 35.5 secs Computing kpt #: 129 total cpu time spent up to now is 35.8 secs Computing kpt #: 130 total cpu time spent up to now is 36.0 secs Computing kpt #: 131 total cpu time spent up to now is 36.3 secs Computing kpt #: 132 total cpu time spent up to now is 36.6 secs Computing kpt #: 133 total cpu time spent up to now is 36.8 secs Computing kpt #: 134 total cpu time spent up to now is 37.1 secs Computing kpt #: 135 total cpu time spent up to now is 37.4 secs Computing kpt #: 136 total cpu time spent up to now is 37.6 secs Computing kpt #: 137 total cpu time spent up to now is 37.9 secs Computing kpt #: 138 total cpu time spent up to now is 38.2 secs Computing kpt #: 139 total cpu time spent up to now is 38.4 secs Computing kpt #: 140 total cpu time spent up to now is 38.7 secs Computing kpt #: 141 total cpu time spent up to now is 39.0 secs Computing kpt #: 142 total cpu time spent up to now is 39.2 secs Computing kpt #: 143 total cpu time spent up to now is 39.5 secs Computing kpt #: 144 total cpu time spent up to now is 39.7 secs Computing kpt #: 145 total cpu time spent up to now is 40.0 secs Computing kpt #: 146 total cpu time spent up to now is 40.2 secs Computing kpt #: 147 total cpu time spent up to now is 40.4 secs Computing kpt #: 148 total cpu time spent up to now is 40.6 secs Computing kpt #: 149 total cpu time spent up to now is 40.8 secs Computing kpt #: 150 total cpu time spent up to now is 41.1 secs Computing kpt #: 151 total cpu time spent up to now is 41.3 secs Computing kpt #: 152 total cpu time spent up to now is 41.5 secs Computing kpt #: 153 total cpu time spent up to now is 41.7 secs Computing kpt #: 154 total cpu time spent up to now is 41.9 secs Computing kpt #: 155 total cpu time spent up to now is 42.2 secs Computing kpt #: 156 total cpu time spent up to now is 42.4 secs Computing kpt #: 157 total cpu time spent up to now is 42.6 secs Computing kpt #: 158 total cpu time spent up to now is 42.9 secs Computing kpt #: 159 total cpu time spent up to now is 43.1 secs Computing kpt #: 160 total cpu time spent up to now is 43.3 secs Computing kpt #: 161 total cpu time spent up to now is 43.5 secs Computing kpt #: 162 total cpu time spent up to now is 43.8 secs Computing kpt #: 163 total cpu time spent up to now is 44.0 secs Computing kpt #: 164 total cpu time spent up to now is 44.2 secs Computing kpt #: 165 total cpu time spent up to now is 44.5 secs Computing kpt #: 166 total cpu time spent up to now is 44.7 secs Computing kpt #: 167 total cpu time spent up to now is 45.0 secs Computing kpt #: 168 total cpu time spent up to now is 45.2 secs Computing kpt #: 169 total cpu time spent up to now is 45.4 secs Computing kpt #: 170 total cpu time spent up to now is 45.6 secs Computing kpt #: 171 total cpu time spent up to now is 45.9 secs Computing kpt #: 172 total cpu time spent up to now is 46.1 secs Computing kpt #: 173 total cpu time spent up to now is 46.4 secs Computing kpt #: 174 total cpu time spent up to now is 46.6 secs Computing kpt #: 175 total cpu time spent up to now is 46.8 secs Computing kpt #: 176 total cpu time spent up to now is 47.1 secs Computing kpt #: 177 total cpu time spent up to now is 47.3 secs Computing kpt #: 178 total cpu time spent up to now is 47.6 secs Computing kpt #: 179 total cpu time spent up to now is 47.8 secs Computing kpt #: 180 total cpu time spent up to now is 48.0 secs Computing kpt #: 181 total cpu time spent up to now is 48.3 secs Computing kpt #: 182 total cpu time spent up to now is 48.5 secs Computing kpt #: 183 total cpu time spent up to now is 48.8 secs Computing kpt #: 184 total cpu time spent up to now is 49.0 secs Computing kpt #: 185 total cpu time spent up to now is 49.2 secs Computing kpt #: 186 total cpu time spent up to now is 49.5 secs Computing kpt #: 187 total cpu time spent up to now is 49.7 secs Computing kpt #: 188 total cpu time spent up to now is 50.0 secs Computing kpt #: 189 total cpu time spent up to now is 50.2 secs Computing kpt #: 190 total cpu time spent up to now is 50.4 secs Computing kpt #: 191 total cpu time spent up to now is 50.7 secs Computing kpt #: 192 total cpu time spent up to now is 50.9 secs Computing kpt #: 193 total cpu time spent up to now is 51.2 secs Computing kpt #: 194 total cpu time spent up to now is 51.5 secs Computing kpt #: 195 total cpu time spent up to now is 51.8 secs Computing kpt #: 196 total cpu time spent up to now is 52.1 secs Computing kpt #: 197 total cpu time spent up to now is 52.3 secs Computing kpt #: 198 total cpu time spent up to now is 52.6 secs Computing kpt #: 199 total cpu time spent up to now is 53.0 secs Computing kpt #: 200 total cpu time spent up to now is 53.6 secs Computing kpt #: 201 total cpu time spent up to now is 54.0 secs Computing kpt #: 202 total cpu time spent up to now is 54.5 secs Computing kpt #: 203 total cpu time spent up to now is 54.9 secs Computing kpt #: 204 total cpu time spent up to now is 55.3 secs Computing kpt #: 205 total cpu time spent up to now is 55.7 secs Computing kpt #: 206 total cpu time spent up to now is 56.1 secs Computing kpt #: 207 total cpu time spent up to now is 56.4 secs Computing kpt #: 208 total cpu time spent up to now is 56.7 secs Computing kpt #: 209 total cpu time spent up to now is 57.0 secs Computing kpt #: 210 total cpu time spent up to now is 57.3 secs Computing kpt #: 211 total cpu time spent up to now is 57.6 secs Computing kpt #: 212 total cpu time spent up to now is 57.9 secs Computing kpt #: 213 total cpu time spent up to now is 58.1 secs Computing kpt #: 214 total cpu time spent up to now is 58.4 secs Computing kpt #: 215 total cpu time spent up to now is 58.6 secs Computing kpt #: 216 total cpu time spent up to now is 58.8 secs Computing kpt #: 217 total cpu time spent up to now is 59.1 secs Computing kpt #: 218 total cpu time spent up to now is 59.3 secs Computing kpt #: 219 total cpu time spent up to now is 59.5 secs Computing kpt #: 220 total cpu time spent up to now is 59.8 secs Computing kpt #: 221 total cpu time spent up to now is 60.0 secs Computing kpt #: 222 total cpu time spent up to now is 60.2 secs Computing kpt #: 223 total cpu time spent up to now is 60.4 secs Computing kpt #: 224 total cpu time spent up to now is 60.7 secs Computing kpt #: 225 total cpu time spent up to now is 60.9 secs Computing kpt #: 226 total cpu time spent up to now is 61.1 secs Computing kpt #: 227 total cpu time spent up to now is 61.3 secs Computing kpt #: 228 total cpu time spent up to now is 61.6 secs Computing kpt #: 229 total cpu time spent up to now is 61.8 secs Computing kpt #: 230 total cpu time spent up to now is 62.0 secs Computing kpt #: 231 total cpu time spent up to now is 62.2 secs Computing kpt #: 232 total cpu time spent up to now is 62.5 secs Computing kpt #: 233 total cpu time spent up to now is 62.7 secs Computing kpt #: 234 total cpu time spent up to now is 62.9 secs Computing kpt #: 235 total cpu time spent up to now is 63.1 secs Computing kpt #: 236 total cpu time spent up to now is 63.3 secs Computing kpt #: 237 total cpu time spent up to now is 63.6 secs Computing kpt #: 238 total cpu time spent up to now is 63.8 secs Computing kpt #: 239 total cpu time spent up to now is 64.0 secs Computing kpt #: 240 total cpu time spent up to now is 64.2 secs Computing kpt #: 241 total cpu time spent up to now is 64.5 secs Computing kpt #: 242 total cpu time spent up to now is 64.7 secs Computing kpt #: 243 total cpu time spent up to now is 64.9 secs Computing kpt #: 244 total cpu time spent up to now is 65.2 secs Computing kpt #: 245 total cpu time spent up to now is 65.4 secs Computing kpt #: 246 total cpu time spent up to now is 65.7 secs Computing kpt #: 247 total cpu time spent up to now is 66.0 secs Computing kpt #: 248 total cpu time spent up to now is 66.3 secs Computing kpt #: 249 total cpu time spent up to now is 66.5 secs Computing kpt #: 250 total cpu time spent up to now is 66.8 secs Computing kpt #: 251 total cpu time spent up to now is 67.0 secs Computing kpt #: 252 total cpu time spent up to now is 67.3 secs Computing kpt #: 253 total cpu time spent up to now is 67.5 secs Computing kpt #: 254 total cpu time spent up to now is 67.7 secs Computing kpt #: 255 total cpu time spent up to now is 68.0 secs Computing kpt #: 256 total cpu time spent up to now is 68.2 secs Computing kpt #: 257 total cpu time spent up to now is 68.5 secs Computing kpt #: 258 total cpu time spent up to now is 68.7 secs Computing kpt #: 259 total cpu time spent up to now is 69.0 secs Computing kpt #: 260 total cpu time spent up to now is 69.2 secs Computing kpt #: 261 total cpu time spent up to now is 69.5 secs Computing kpt #: 262 total cpu time spent up to now is 69.7 secs Computing kpt #: 263 total cpu time spent up to now is 69.9 secs Computing kpt #: 264 total cpu time spent up to now is 70.2 secs Computing kpt #: 265 total cpu time spent up to now is 70.4 secs Computing kpt #: 266 total cpu time spent up to now is 70.7 secs Computing kpt #: 267 total cpu time spent up to now is 70.9 secs Computing kpt #: 268 total cpu time spent up to now is 71.2 secs Computing kpt #: 269 total cpu time spent up to now is 71.4 secs Computing kpt #: 270 total cpu time spent up to now is 71.7 secs Computing kpt #: 271 total cpu time spent up to now is 72.0 secs Computing kpt #: 272 total cpu time spent up to now is 72.3 secs Computing kpt #: 273 total cpu time spent up to now is 72.5 secs Computing kpt #: 274 total cpu time spent up to now is 72.7 secs Computing kpt #: 275 total cpu time spent up to now is 73.0 secs Computing kpt #: 276 total cpu time spent up to now is 73.3 secs Computing kpt #: 277 total cpu time spent up to now is 73.5 secs Computing kpt #: 278 total cpu time spent up to now is 73.8 secs Computing kpt #: 279 total cpu time spent up to now is 74.0 secs Computing kpt #: 280 total cpu time spent up to now is 74.3 secs Computing kpt #: 281 total cpu time spent up to now is 74.6 secs Computing kpt #: 282 total cpu time spent up to now is 74.8 secs Computing kpt #: 283 total cpu time spent up to now is 75.1 secs Computing kpt #: 284 total cpu time spent up to now is 75.3 secs Computing kpt #: 285 total cpu time spent up to now is 75.6 secs Computing kpt #: 286 total cpu time spent up to now is 75.9 secs Computing kpt #: 287 total cpu time spent up to now is 76.1 secs Computing kpt #: 288 total cpu time spent up to now is 76.4 secs Computing kpt #: 289 total cpu time spent up to now is 76.6 secs Computing kpt #: 290 total cpu time spent up to now is 76.9 secs Computing kpt #: 291 total cpu time spent up to now is 77.1 secs Computing kpt #: 292 total cpu time spent up to now is 77.4 secs Computing kpt #: 293 total cpu time spent up to now is 77.7 secs Computing kpt #: 294 total cpu time spent up to now is 78.0 secs Computing kpt #: 295 total cpu time spent up to now is 78.3 secs Computing kpt #: 296 total cpu time spent up to now is 78.6 secs Computing kpt #: 297 total cpu time spent up to now is 78.9 secs Computing kpt #: 298 total cpu time spent up to now is 79.3 secs Computing kpt #: 299 total cpu time spent up to now is 79.7 secs ethr = 3.57E-08, avg # of iterations = 20.7 total cpu time spent up to now is 79.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4587 PWs) bands (ev): -13.2469 -13.2469 -13.2462 -13.2462 -10.7622 -10.7622 -10.7107 -10.7107 -10.6935 -10.6935 -9.0430 -9.0430 -7.6125 -7.6125 -1.9355 -1.9355 1.5564 1.5564 1.9813 1.9813 2.5881 2.5881 2.7802 2.7802 2.9037 2.9037 3.5600 3.5600 5.6589 5.6589 7.0289 7.0289 7.8191 7.8191 9.7925 9.7925 k = 0.0125 0.0072-0.0000 ( 4583 PWs) bands (ev): -13.2469 -13.2469 -13.2462 -13.2462 -10.7623 -10.7623 -10.7108 -10.7108 -10.6934 -10.6934 -9.0421 -9.0421 -7.6120 -7.6120 -1.9383 -1.9383 1.5514 1.5514 1.9752 1.9752 2.5825 2.5825 2.7772 2.7772 2.9167 2.9167 3.5637 3.5637 5.6626 5.6626 7.0308 7.0308 7.8181 7.8181 9.7996 9.7996 k = 0.0250 0.0144-0.0000 ( 4583 PWs) bands (ev): -13.2469 -13.2469 -13.2462 -13.2462 -10.7624 -10.7624 -10.7110 -10.7110 -10.6933 -10.6933 -9.0394 -9.0394 -7.6104 -7.6104 -1.9465 -1.9465 1.5366 1.5366 1.9572 1.9572 2.5685 2.5685 2.7687 2.7687 2.9521 2.9521 3.5744 3.5744 5.6736 5.6736 7.0363 7.0363 7.8153 7.8153 9.8208 9.8208 k = 0.0375 0.0217-0.0000 ( 4573 PWs) bands (ev): -13.2470 -13.2470 -13.2463 -13.2463 -10.7626 -10.7626 -10.7114 -10.7114 -10.6931 -10.6931 -9.0348 -9.0348 -7.6078 -7.6078 -1.9602 -1.9602 1.5127 1.5127 1.9284 1.9284 2.5512 2.5512 2.7559 2.7559 3.0028 3.0028 3.5914 3.5914 5.6916 5.6916 7.0455 7.0455 7.8116 7.8116 9.8553 9.8553 k = 0.0500 0.0289-0.0000 ( 4569 PWs) bands (ev): -13.2471 -13.2471 -13.2462 -13.2462 -10.7629 -10.7629 -10.7120 -10.7120 -10.6928 -10.6928 -9.0284 -9.0284 -7.6042 -7.6042 -1.9792 -1.9792 1.4808 1.4808 1.8903 1.8903 2.5328 2.5328 2.7413 2.7413 3.0622 3.0622 3.6134 3.6134 5.7163 5.7163 7.0586 7.0586 7.8082 7.8082 9.9020 9.9020 k = 0.0625 0.0361-0.0000 ( 4563 PWs) bands (ev): -13.2474 -13.2474 -13.2462 -13.2462 -10.7633 -10.7633 -10.7127 -10.7127 -10.6925 -10.6925 -9.0201 -9.0201 -7.5996 -7.5996 -2.0037 -2.0037 1.4420 1.4420 1.8449 1.8449 2.5131 2.5131 2.7279 2.7279 3.1258 3.1258 3.6393 3.6393 5.7470 5.7470 7.0757 7.0757 7.8065 7.8065 9.9591 9.9592 k = 0.0750 0.0433-0.0000 ( 4559 PWs) bands (ev): -13.2476 -13.2476 -13.2461 -13.2461 -10.7638 -10.7638 -10.7135 -10.7135 -10.6920 -10.6920 -9.0100 -9.0100 -7.5942 -7.5942 -2.0334 -2.0334 1.3978 1.3978 1.7943 1.7943 2.4905 2.4905 2.7182 2.7182 3.1901 3.1901 3.6682 3.6682 5.7829 5.7829 7.0972 7.0972 7.8081 7.8081 10.0251 10.0251 k = 0.0875 0.0505-0.0000 ( 4563 PWs) bands (ev): -13.2480 -13.2480 -13.2460 -13.2460 -10.7645 -10.7645 -10.7144 -10.7144 -10.6915 -10.6915 -8.9981 -8.9981 -7.5879 -7.5879 -2.0682 -2.0682 1.3492 1.3492 1.7402 1.7402 2.4637 2.4637 2.7135 2.7135 3.2524 3.2524 3.6996 3.6996 5.8231 5.8231 7.1237 7.1237 7.8145 7.8145 10.0978 10.0978 k = 0.1000 0.0577-0.0000 ( 4561 PWs) bands (ev): -13.2484 -13.2484 -13.2458 -13.2458 -10.7653 -10.7653 -10.7154 -10.7154 -10.6908 -10.6908 -8.9844 -8.9844 -7.5808 -7.5808 -2.1080 -2.1080 1.2976 1.2976 1.6841 1.6841 2.4329 2.4329 2.7137 2.7137 3.3104 3.3104 3.7331 3.7331 5.8665 5.8665 7.1557 7.1557 7.8269 7.8269 10.1745 10.1745 k = 0.1125 0.0650-0.0000 ( 4555 PWs) bands (ev): -13.2489 -13.2489 -13.2457 -13.2457 -10.7663 -10.7663 -10.7163 -10.7163 -10.6901 -10.6901 -8.9689 -8.9689 -7.5730 -7.5730 -2.1526 -2.1526 1.2440 1.2440 1.6269 1.6269 2.3991 2.3991 2.7177 2.7177 3.3624 3.3624 3.7687 3.7687 5.9120 5.9120 7.1941 7.1941 7.8464 7.8464 10.2520 10.2520 k = 0.1250 0.0722-0.0000 ( 4551 PWs) bands (ev): -13.2494 -13.2494 -13.2455 -13.2455 -10.7675 -10.7675 -10.7173 -10.7173 -10.6893 -10.6893 -8.9516 -8.9516 -7.5646 -7.5646 -2.2018 -2.2018 1.1892 1.1892 1.5694 1.5694 2.3634 2.3634 2.7242 2.7242 3.4071 3.4071 3.8060 3.8060 5.9586 5.9586 7.2397 7.2397 7.8736 7.8736 10.3250 10.3250 k = 0.1375 0.0794-0.0000 ( 4551 PWs) bands (ev): -13.2499 -13.2499 -13.2453 -13.2453 -10.7690 -10.7690 -10.7183 -10.7183 -10.6885 -10.6885 -8.9325 -8.9325 -7.5556 -7.5556 -2.2552 -2.2552 1.1340 1.1340 1.5122 1.5122 2.3270 2.3270 2.7319 2.7319 3.4437 3.4437 3.8446 3.8446 6.0052 6.0052 7.2935 7.2935 7.9089 7.9089 10.3850 10.3850 k = 0.1500 0.0866-0.0000 ( 4557 PWs) bands (ev): -13.2505 -13.2505 -13.2450 -13.2450 -10.7707 -10.7707 -10.7191 -10.7191 -10.6876 -10.6876 -8.9117 -8.9117 -7.5463 -7.5463 -2.3127 -2.3127 1.0791 1.0791 1.4556 1.4556 2.2908 2.2908 2.7399 2.7399 3.4724 3.4724 3.8836 3.8836 6.0513 6.0513 7.3556 7.3556 7.9525 7.9525 10.4203 10.4203 k = 0.1625 0.0938-0.0000 ( 4557 PWs) bands (ev): -13.2512 -13.2512 -13.2448 -13.2448 -10.7727 -10.7727 -10.7199 -10.7199 -10.6866 -10.6866 -8.8891 -8.8891 -7.5367 -7.5367 -2.3737 -2.3737 1.0248 1.0248 1.3999 1.3999 2.2557 2.2557 2.7476 2.7476 3.4936 3.4936 3.9216 3.9216 6.0967 6.0967 7.4263 7.4263 8.0042 8.0042 10.4242 10.4242 k = 0.1750 0.1010-0.0000 ( 4561 PWs) bands (ev): -13.2518 -13.2518 -13.2446 -13.2446 -10.7749 -10.7749 -10.7206 -10.7206 -10.6855 -10.6855 -8.8649 -8.8649 -7.5270 -7.5270 -2.4380 -2.4380 0.9715 0.9715 1.3453 1.3453 2.2222 2.2222 2.7544 2.7544 3.5083 3.5083 3.9573 3.9573 6.1416 6.1416 7.5050 7.5050 8.0640 8.0640 10.4033 10.4033 k = 0.1875 0.1083-0.0000 ( 4555 PWs) bands (ev): -13.2525 -13.2525 -13.2443 -13.2443 -10.7773 -10.7773 -10.7212 -10.7212 -10.6844 -10.6844 -8.8390 -8.8390 -7.5172 -7.5172 -2.5051 -2.5051 0.9194 0.9194 1.2919 1.2919 2.1907 2.1907 2.7599 2.7599 3.5173 3.5173 3.9896 3.9896 6.1861 6.1861 7.5906 7.5906 8.1319 8.1319 10.3694 10.3694 k = 0.2000 0.1155-0.0000 ( 4554 PWs) bands (ev): -13.2533 -13.2533 -13.2440 -13.2440 -10.7800 -10.7800 -10.7217 -10.7217 -10.6833 -10.6833 -8.8116 -8.8116 -7.5074 -7.5074 -2.5746 -2.5746 0.8688 0.8688 1.2400 1.2400 2.1615 2.1615 2.7640 2.7640 3.5216 3.5216 4.0175 4.0175 6.2309 6.2309 7.6818 7.6818 8.2077 8.2077 10.3312 10.3312 k = 0.2125 0.1227-0.0000 ( 4548 PWs) bands (ev): -13.2540 -13.2540 -13.2438 -13.2438 -10.7829 -10.7829 -10.7220 -10.7220 -10.6822 -10.6822 -8.7826 -8.7826 -7.4980 -7.4980 -2.6460 -2.6460 0.8196 0.8196 1.1897 1.1897 2.1350 2.1350 2.7664 2.7664 3.5221 3.5221 4.0403 4.0403 6.2763 6.2763 7.7768 7.7768 8.2912 8.2912 10.2932 10.2932 k = 0.2250 0.1299-0.0000 ( 4540 PWs) bands (ev): -13.2548 -13.2548 -13.2435 -13.2435 -10.7859 -10.7859 -10.7222 -10.7222 -10.6810 -10.6810 -8.7521 -8.7521 -7.4889 -7.4889 -2.7188 -2.7188 0.7719 0.7719 1.1410 1.1410 2.1113 2.1113 2.7671 2.7671 3.5193 3.5193 4.0576 4.0576 6.3228 6.3228 7.8738 7.8738 8.3826 8.3826 10.2580 10.2580 k = 0.2375 0.1371-0.0000 ( 4528 PWs) bands (ev): -13.2556 -13.2556 -13.2432 -13.2432 -10.7891 -10.7891 -10.7224 -10.7224 -10.6798 -10.6798 -8.7203 -8.7203 -7.4804 -7.4804 -2.7926 -2.7926 0.7259 0.7259 1.0940 1.0940 2.0906 2.0906 2.7660 2.7660 3.5141 3.5141 4.0694 4.0694 6.3704 6.3704 7.9710 7.9710 8.4813 8.4813 10.2270 10.2270 k = 0.2500 0.1443-0.0000 ( 4532 PWs) bands (ev): -13.2564 -13.2564 -13.2430 -13.2430 -10.7923 -10.7923 -10.7225 -10.7225 -10.6786 -10.6786 -8.6871 -8.6871 -7.4725 -7.4725 -2.8668 -2.8668 0.6814 0.6814 1.0489 1.0489 2.0728 2.0728 2.7632 2.7632 3.5068 3.5068 4.0758 4.0758 6.4191 6.4191 8.0668 8.0668 8.5871 8.5871 10.2010 10.2010 k = 0.2625 0.1516-0.0000 ( 4532 PWs) bands (ev): -13.2572 -13.2572 -13.2427 -13.2427 -10.7956 -10.7956 -10.7225 -10.7225 -10.6774 -10.6774 -8.6527 -8.6527 -7.4654 -7.4654 -2.9410 -2.9410 0.6384 0.6384 1.0057 1.0057 2.0581 2.0581 2.7586 2.7586 3.4979 3.4979 4.0773 4.0773 6.4687 6.4687 8.1601 8.1601 8.6990 8.6990 10.1802 10.1802 k = 0.2750 0.1588-0.0000 ( 4526 PWs) bands (ev): -13.2580 -13.2580 -13.2424 -13.2424 -10.7990 -10.7990 -10.7224 -10.7224 -10.6763 -10.6763 -8.6173 -8.6173 -7.4593 -7.4593 -3.0147 -3.0147 0.5971 0.5971 0.9644 0.9644 2.0464 2.0464 2.7523 2.7523 3.4879 3.4879 4.0741 4.0741 6.5186 6.5186 8.2499 8.2499 8.8159 8.8159 10.1647 10.1647 k = 0.2875 0.1660-0.0000 ( 4528 PWs) bands (ev): -13.2588 -13.2588 -13.2422 -13.2422 -10.8023 -10.8023 -10.7223 -10.7223 -10.6751 -10.6751 -8.5808 -8.5808 -7.4543 -7.4543 -3.0874 -3.0874 0.5574 0.5574 0.9251 0.9251 2.0377 2.0377 2.7445 2.7445 3.4770 3.4770 4.0671 4.0671 6.5683 6.5683 8.3357 8.3357 8.9365 8.9365 10.1541 10.1541 k = 0.3000 0.1732-0.0000 ( 4532 PWs) bands (ev): -13.2596 -13.2596 -13.2419 -13.2419 -10.8057 -10.8057 -10.7222 -10.7222 -10.6740 -10.6740 -8.5436 -8.5436 -7.4505 -7.4505 -3.1587 -3.1587 0.5194 0.5194 0.8879 0.8879 2.0317 2.0317 2.7351 2.7351 3.4656 3.4656 4.0566 4.0566 6.6172 6.6172 8.4171 8.4171 9.0593 9.0593 10.1474 10.1474 k = 0.3125 0.1804-0.0000 ( 4536 PWs) bands (ev): -13.2603 -13.2603 -13.2417 -13.2417 -10.8089 -10.8089 -10.7220 -10.7220 -10.6729 -10.6729 -8.5057 -8.5057 -7.4481 -7.4481 -3.2281 -3.2281 0.4831 0.4831 0.8528 0.8528 2.0285 2.0285 2.7245 2.7245 3.4539 3.4539 4.0434 4.0434 6.6646 6.6646 8.4937 8.4937 9.1831 9.1831 10.1433 10.1433 k = 0.3250 0.1876-0.0000 ( 4540 PWs) bands (ev): -13.2611 -13.2611 -13.2414 -13.2414 -10.8121 -10.8121 -10.7218 -10.7218 -10.6718 -10.6718 -8.4673 -8.4673 -7.4471 -7.4471 -3.2952 -3.2952 0.4485 0.4485 0.8197 0.8197 2.0278 2.0278 2.7126 2.7126 3.4421 3.4421 4.0282 4.0282 6.7100 6.7100 8.5654 8.5654 9.3065 9.3065 10.1403 10.1403 k = 0.3375 0.1949-0.0000 ( 4532 PWs) bands (ev): -13.2618 -13.2618 -13.2412 -13.2412 -10.8152 -10.8152 -10.7216 -10.7216 -10.6708 -10.6708 -8.4287 -8.4287 -7.4475 -7.4475 -3.3596 -3.3596 0.4159 0.4159 0.7888 0.7888 2.0294 2.0294 2.6997 2.6997 3.4305 3.4305 4.0114 4.0114 6.7528 6.7528 8.6319 8.6319 9.4285 9.4285 10.1369 10.1369 k = 0.3500 0.2021-0.0000 ( 4534 PWs) bands (ev): -13.2625 -13.2625 -13.2410 -13.2410 -10.8181 -10.8181 -10.7214 -10.7214 -10.6699 -10.6699 -8.3900 -8.3900 -7.4495 -7.4495 -3.4208 -3.4208 0.3851 0.3851 0.7601 0.7601 2.0331 2.0331 2.6859 2.6859 3.4192 3.4192 3.9936 3.9936 6.7925 6.7925 8.6931 8.6931 9.5479 9.5479 10.1326 10.1326 k = 0.3625 0.2093-0.0000 ( 4534 PWs) bands (ev): -13.2631 -13.2631 -13.2408 -13.2408 -10.8209 -10.8209 -10.7212 -10.7212 -10.6690 -10.6690 -8.3516 -8.3516 -7.4530 -7.4530 -3.4786 -3.4786 0.3564 0.3564 0.7335 0.7335 2.0387 2.0387 2.6716 2.6716 3.4082 3.4082 3.9755 3.9755 6.8289 6.8289 8.7489 8.7489 9.6634 9.6634 10.1280 10.1280 k = 0.3750 0.2165-0.0000 ( 4538 PWs) bands (ev): -13.2637 -13.2637 -13.2406 -13.2406 -10.8235 -10.8235 -10.7210 -10.7210 -10.6682 -10.6682 -8.3137 -8.3137 -7.4580 -7.4580 -3.5325 -3.5325 0.3298 0.3298 0.7092 0.7092 2.0457 2.0457 2.6568 2.6568 3.3979 3.3979 3.9574 3.9574 6.8617 6.8617 8.7991 8.7991 9.7724 9.7724 10.1261 10.1261 k = 0.3875 0.2237-0.0000 ( 4536 PWs) bands (ev): -13.2643 -13.2643 -13.2404 -13.2404 -10.8259 -10.8259 -10.7208 -10.7208 -10.6674 -10.6674 -8.2768 -8.2768 -7.4644 -7.4644 -3.5823 -3.5823 0.3055 0.3055 0.6871 0.6871 2.0540 2.0540 2.6418 2.6418 3.3882 3.3882 3.9397 3.9397 6.8909 6.8909 8.8439 8.8439 9.8682 9.8682 10.1342 10.1342 k = 0.4000 0.2309-0.0000 ( 4544 PWs) bands (ev): -13.2648 -13.2648 -13.2402 -13.2402 -10.8281 -10.8281 -10.7206 -10.7206 -10.6667 -10.6667 -8.2412 -8.2412 -7.4719 -7.4719 -3.6277 -3.6277 0.2834 0.2834 0.6672 0.6672 2.0632 2.0632 2.6270 2.6270 3.3792 3.3792 3.9230 3.9230 6.9164 6.9164 8.8832 8.8832 9.9372 9.9372 10.1673 10.1673 k = 0.4125 0.2382-0.0000 ( 4530 PWs) bands (ev): -13.2653 -13.2653 -13.2401 -13.2401 -10.8300 -10.8300 -10.7204 -10.7204 -10.6661 -10.6661 -8.2074 -8.2074 -7.4804 -7.4804 -3.6684 -3.6684 0.2637 0.2637 0.6497 0.6497 2.0729 2.0729 2.6126 2.6126 3.3711 3.3711 3.9074 3.9074 6.9383 6.9383 8.9174 8.9174 9.9694 9.9694 10.2358 10.2358 k = 0.4250 0.2454-0.0000 ( 4530 PWs) bands (ev): -13.2657 -13.2657 -13.2400 -13.2400 -10.8318 -10.8318 -10.7202 -10.7202 -10.6655 -10.6655 -8.1760 -8.1760 -7.4895 -7.4895 -3.7041 -3.7041 0.2464 0.2464 0.6344 0.6344 2.0826 2.0826 2.5990 2.5990 3.3639 3.3639 3.8934 3.8934 6.9568 6.9568 8.9464 8.9464 9.9772 9.9772 10.3277 10.3277 k = 0.4375 0.2526-0.0000 ( 4524 PWs) bands (ev): -13.2660 -13.2660 -13.2398 -13.2398 -10.8333 -10.8333 -10.7201 -10.7201 -10.6651 -10.6651 -8.1475 -8.1475 -7.4988 -7.4988 -3.7347 -3.7347 0.2317 0.2317 0.6214 0.6214 2.0920 2.0920 2.5865 2.5865 3.3576 3.3576 3.8811 3.8811 6.9720 6.9720 8.9706 8.9706 9.9751 9.9751 10.4279 10.4279 k = 0.4500 0.2598-0.0000 ( 4528 PWs) bands (ev): -13.2663 -13.2663 -13.2398 -13.2398 -10.8345 -10.8345 -10.7200 -10.7200 -10.6647 -10.6647 -8.1227 -8.1227 -7.5076 -7.5076 -3.7599 -3.7599 0.2196 0.2196 0.6108 0.6108 2.1005 2.1005 2.5754 2.5754 3.3525 3.3525 3.8707 3.8707 6.9841 6.9841 8.9901 8.9901 9.9699 9.9699 10.5283 10.5283 k = 0.4625 0.2670-0.0000 ( 4522 PWs) bands (ev): -13.2665 -13.2665 -13.2397 -13.2397 -10.8354 -10.8354 -10.7199 -10.7199 -10.6644 -10.6644 -8.1023 -8.1023 -7.5155 -7.5155 -3.7797 -3.7797 0.2101 0.2101 0.6025 0.6025 2.1078 2.1078 2.5663 2.5663 3.3484 3.3484 3.8625 3.8625 6.9933 6.9933 9.0051 9.0051 9.9644 9.9644 10.6233 10.6233 k = 0.4750 0.2742-0.0000 ( 4518 PWs) bands (ev): -13.2667 -13.2667 -13.2396 -13.2396 -10.8361 -10.8361 -10.7198 -10.7198 -10.6642 -10.6642 -8.0870 -8.0870 -7.5217 -7.5217 -3.7939 -3.7939 0.2033 0.2033 0.5966 0.5966 2.1134 2.1134 2.5595 2.5595 3.3454 3.3454 3.8565 3.8565 6.9998 6.9998 9.0157 9.0157 9.9599 9.9599 10.7061 10.7061 k = 0.4875 0.2815-0.0000 ( 4514 PWs) bands (ev): -13.2668 -13.2668 -13.2396 -13.2396 -10.8365 -10.8365 -10.7198 -10.7198 -10.6640 -10.6640 -8.0776 -8.0776 -7.5257 -7.5257 -3.8025 -3.8025 0.1992 0.1992 0.5931 0.5931 2.1169 2.1169 2.5552 2.5552 3.3436 3.3436 3.8529 3.8529 7.0036 7.0036 9.0220 9.0220 9.9570 9.9570 10.7663 10.7663 k = 0.5000 0.2887-0.0000 ( 4514 PWs) bands (ev): -13.2668 -13.2668 -13.2396 -13.2396 -10.8367 -10.8367 -10.7198 -10.7198 -10.6640 -10.6640 -8.0744 -8.0744 -7.5271 -7.5271 -3.8053 -3.8053 0.1979 0.1979 0.5919 0.5919 2.1181 2.1181 2.5538 2.5538 3.3430 3.3430 3.8517 3.8517 7.0049 7.0049 9.0241 9.0241 9.9560 9.9560 10.7892 10.7892 k = 0.5000 0.2887-0.0000 ( 4514 PWs) bands (ev): -13.2668 -13.2668 -13.2396 -13.2396 -10.8367 -10.8367 -10.7198 -10.7198 -10.6640 -10.6640 -8.0744 -8.0744 -7.5271 -7.5271 -3.8053 -3.8053 0.1979 0.1979 0.5919 0.5919 2.1181 2.1181 2.5538 2.5538 3.3430 3.3430 3.8517 3.8517 7.0049 7.0049 9.0241 9.0241 9.9560 9.9560 10.7892 10.7892 k = 0.4928 0.3012-0.0000 ( 4510 PWs) bands (ev): -13.2668 -13.2668 -13.2396 -13.2396 -10.8366 -10.8366 -10.7200 -10.7200 -10.6640 -10.6640 -8.0734 -8.0734 -7.5271 -7.5271 -3.8067 -3.8067 0.1987 0.1987 0.5904 0.5904 2.1128 2.1128 2.5588 2.5588 3.3415 3.3415 3.8529 3.8529 7.0119 7.0119 9.0190 9.0190 9.9599 9.9599 10.7871 10.7871 k = 0.4855 0.3138-0.0000 ( 4514 PWs) bands (ev): -13.2667 -13.2667 -13.2398 -13.2398 -10.8362 -10.8362 -10.7205 -10.7205 -10.6641 -10.6641 -8.0706 -8.0706 -7.5274 -7.5274 -3.8108 -3.8108 0.2014 0.2014 0.5858 0.5858 2.0978 2.0978 2.5728 2.5728 3.3373 3.3373 3.8566 3.8566 7.0328 7.0328 9.0043 9.0043 9.9711 9.9711 10.7808 10.7808 k = 0.4783 0.3263-0.0000 ( 4514 PWs) bands (ev): -13.2665 -13.2665 -13.2399 -13.2399 -10.8357 -10.8357 -10.7213 -10.7213 -10.6641 -10.6641 -8.0660 -8.0660 -7.5277 -7.5277 -3.8177 -3.8177 0.2059 0.2059 0.5785 0.5785 2.0745 2.0745 2.5939 2.5939 3.3304 3.3304 3.8633 3.8633 7.0669 7.0669 8.9818 8.9818 9.9873 9.9873 10.7702 10.7702 k = 0.4710 0.3389-0.0000 ( 4526 PWs) bands (ev): -13.2663 -13.2663 -13.2402 -13.2402 -10.8349 -10.8349 -10.7226 -10.7226 -10.6643 -10.6643 -8.0595 -8.0595 -7.5283 -7.5283 -3.8271 -3.8271 0.2120 0.2120 0.5688 0.5688 2.0448 2.0448 2.6196 2.6196 3.3212 3.3212 3.8732 3.8732 7.1132 7.1132 8.9541 8.9541 10.0057 10.0057 10.7549 10.7549 k = 0.4638 0.3514-0.0000 ( 4524 PWs) bands (ev): -13.2660 -13.2660 -13.2405 -13.2405 -10.8339 -10.8339 -10.7241 -10.7241 -10.6644 -10.6644 -8.0512 -8.0512 -7.5291 -7.5291 -3.8389 -3.8389 0.2198 0.2198 0.5572 0.5572 2.0101 2.0101 2.6474 2.6474 3.3102 3.3102 3.8871 3.8871 7.1707 7.1707 8.9239 8.9239 10.0230 10.0230 10.7348 10.7348 k = 0.4565 0.3640-0.0000 ( 4522 PWs) bands (ev): -13.2657 -13.2657 -13.2410 -13.2410 -10.8327 -10.8327 -10.7259 -10.7259 -10.6645 -10.6645 -8.0412 -8.0412 -7.5303 -7.5303 -3.8530 -3.8530 0.2291 0.2291 0.5441 0.5441 1.9714 1.9714 2.6756 2.6756 3.2979 3.2979 3.9051 3.9051 7.2376 7.2376 8.8941 8.8941 10.0365 10.0365 10.7093 10.7093 k = 0.4493 0.3765-0.0000 ( 4520 PWs) bands (ev): -13.2653 -13.2653 -13.2414 -13.2414 -10.8313 -10.8313 -10.7281 -10.7281 -10.6647 -10.6647 -8.0295 -8.0295 -7.5318 -7.5318 -3.8692 -3.8692 0.2399 0.2399 0.5301 0.5301 1.9293 1.9293 2.7027 2.7027 3.2850 3.2850 3.9276 3.9276 7.3123 7.3123 8.8672 8.8672 10.0437 10.0437 10.6780 10.6780 k = 0.4420 0.3891-0.0000 ( 4520 PWs) bands (ev): -13.2648 -13.2648 -13.2420 -13.2420 -10.8297 -10.8297 -10.7305 -10.7305 -10.6648 -10.6648 -8.0162 -8.0162 -7.5337 -7.5337 -3.8872 -3.8872 0.2519 0.2519 0.5159 0.5159 1.8843 1.8843 2.7279 2.7279 3.2719 3.2719 3.9544 3.9544 7.3930 7.3930 8.8456 8.8456 10.0433 10.0433 10.6405 10.6405 k = 0.4348 0.4016-0.0000 ( 4528 PWs) bands (ev): -13.2643 -13.2643 -13.2426 -13.2426 -10.8280 -10.8280 -10.7332 -10.7332 -10.6650 -10.6650 -8.0014 -8.0014 -7.5362 -7.5362 -3.9068 -3.9068 0.2650 0.2650 0.5021 0.5021 1.8366 1.8366 2.7508 2.7508 3.2589 3.2589 3.9852 3.9852 7.4776 7.4776 8.8313 8.8313 10.0346 10.0346 10.5969 10.5969 k = 0.4275 0.4142-0.0000 ( 4538 PWs) bands (ev): -13.2638 -13.2638 -13.2432 -13.2432 -10.8260 -10.8260 -10.7361 -10.7361 -10.6651 -10.6651 -7.9852 -7.9852 -7.5393 -7.5393 -3.9275 -3.9275 0.2788 0.2788 0.4892 0.4892 1.7866 1.7866 2.7712 2.7712 3.2464 3.2464 4.0192 4.0192 7.5640 7.5640 8.8262 8.8262 10.0180 10.0180 10.5472 10.5472 k = 0.4203 0.4267-0.0000 ( 4530 PWs) bands (ev): -13.2632 -13.2632 -13.2439 -13.2439 -10.8240 -10.8240 -10.7392 -10.7392 -10.6652 -10.6652 -7.9676 -7.9676 -7.5432 -7.5432 -3.9491 -3.9491 0.2931 0.2931 0.4779 0.4779 1.7348 1.7348 2.7894 2.7894 3.2342 3.2342 4.0555 4.0555 7.6504 7.6504 8.8320 8.8320 9.9945 9.9945 10.4917 10.4917 k = 0.4130 0.4393-0.0000 ( 4524 PWs) bands (ev): -13.2625 -13.2625 -13.2446 -13.2446 -10.8218 -10.8218 -10.7424 -10.7424 -10.6653 -10.6653 -7.9487 -7.9487 -7.5480 -7.5480 -3.9713 -3.9713 0.3074 0.3074 0.4686 0.4686 1.6816 1.6816 2.8058 2.8058 3.2224 3.2224 4.0932 4.0932 7.7348 7.7348 8.8497 8.8497 9.9654 9.9654 10.4309 10.4309 k = 0.4058 0.4518-0.0000 ( 4524 PWs) bands (ev): -13.2619 -13.2619 -13.2454 -13.2454 -10.8194 -10.8194 -10.7458 -10.7458 -10.6654 -10.6654 -7.9288 -7.9288 -7.5538 -7.5538 -3.9935 -3.9935 0.3211 0.3211 0.4618 0.4618 1.6278 1.6278 2.8209 2.8209 3.2108 3.2108 4.1311 4.1311 7.8158 7.8158 8.8798 8.8798 9.9322 9.9322 10.3653 10.3653 k = 0.3986 0.4644-0.0000 ( 4522 PWs) bands (ev): -13.2612 -13.2612 -13.2462 -13.2462 -10.8171 -10.8171 -10.7492 -10.7492 -10.6655 -10.6655 -7.9079 -7.9079 -7.5608 -7.5608 -4.0155 -4.0155 0.3338 0.3338 0.4582 0.4582 1.5741 1.5741 2.8353 2.8353 3.1991 3.1991 4.1680 4.1680 7.8924 7.8924 8.9218 8.9218 9.8964 9.8964 10.2956 10.2956 k = 0.3913 0.4769-0.0000 ( 4522 PWs) bands (ev): -13.2604 -13.2604 -13.2470 -13.2470 -10.8146 -10.8146 -10.7527 -10.7527 -10.6655 -10.6655 -7.8860 -7.8860 -7.5690 -7.5690 -4.0368 -4.0368 0.3449 0.3449 0.4576 0.4576 1.5214 1.5214 2.8492 2.8492 3.1872 3.1872 4.2028 4.2028 7.9640 7.9640 8.9744 8.9744 9.8592 9.8592 10.2227 10.2227 k = 0.3841 0.4895-0.0000 ( 4526 PWs) bands (ev): -13.2597 -13.2597 -13.2479 -13.2479 -10.8122 -10.8122 -10.7560 -10.7560 -10.6655 -10.6655 -7.8635 -7.8635 -7.5787 -7.5787 -4.0571 -4.0571 0.3544 0.3544 0.4600 0.4600 1.4709 1.4709 2.8630 2.8630 3.1750 3.1750 4.2348 4.2348 8.0304 8.0304 9.0357 9.0357 9.8218 9.8218 10.1477 10.1477 k = 0.3768 0.5020-0.0000 ( 4544 PWs) bands (ev): -13.2589 -13.2589 -13.2488 -13.2488 -10.8097 -10.8097 -10.7593 -10.7593 -10.6656 -10.6656 -7.8403 -7.8403 -7.5899 -7.5899 -4.0758 -4.0758 0.3624 0.3624 0.4644 0.4644 1.4236 1.4236 2.8767 2.8767 3.1626 3.1626 4.2631 4.2631 8.0915 8.0915 9.1031 9.1031 9.7851 9.7851 10.0717 10.0717 k = 0.3696 0.5146-0.0000 ( 4548 PWs) bands (ev): -13.2581 -13.2581 -13.2496 -13.2496 -10.8074 -10.8074 -10.7624 -10.7624 -10.6656 -10.6656 -7.8166 -7.8166 -7.6028 -7.6028 -4.0926 -4.0926 0.3696 0.3696 0.4695 0.4695 1.3808 1.3808 2.8903 2.8903 3.1502 3.1502 4.2872 4.2872 8.1468 8.1468 9.1743 9.1743 9.7498 9.7498 9.9959 9.9959 k = 0.3623 0.5271-0.0000 ( 4560 PWs) bands (ev): -13.2573 -13.2573 -13.2505 -13.2505 -10.8052 -10.8052 -10.7653 -10.7653 -10.6656 -10.6656 -7.7926 -7.7926 -7.6175 -7.6175 -4.1070 -4.1070 0.3765 0.3765 0.4739 0.4739 1.3439 1.3439 2.9034 2.9034 3.1379 3.1379 4.3067 4.3067 8.1955 8.1955 9.2472 9.2472 9.7164 9.7164 9.9217 9.9217 k = 0.3551 0.5397-0.0000 ( 4564 PWs) bands (ev): -13.2566 -13.2566 -13.2513 -13.2513 -10.8034 -10.8034 -10.7677 -10.7677 -10.6656 -10.6656 -7.7684 -7.7684 -7.6341 -7.6341 -4.1189 -4.1189 0.3834 0.3834 0.4766 0.4766 1.3139 1.3139 2.9156 2.9156 3.1265 3.1265 4.3217 4.3217 8.2361 8.2361 9.3203 9.3203 9.6853 9.6853 9.8508 9.8508 k = 0.3478 0.5522-0.0000 ( 4568 PWs) bands (ev): -13.2559 -13.2559 -13.2521 -13.2521 -10.8019 -10.8019 -10.7695 -10.7695 -10.6656 -10.6656 -7.7442 -7.7442 -7.6527 -7.6527 -4.1277 -4.1277 0.3902 0.3902 0.4770 0.4770 1.2919 1.2919 2.9258 2.9258 3.1168 3.1168 4.3321 4.3321 8.2668 8.2668 9.3908 9.3908 9.6581 9.6581 9.7852 9.7852 k = 0.3406 0.5648-0.0000 ( 4568 PWs) bands (ev): -13.2552 -13.2552 -13.2527 -13.2527 -10.8009 -10.8009 -10.7707 -10.7707 -10.6656 -10.6656 -7.7200 -7.7200 -7.6734 -7.6734 -4.1332 -4.1332 0.3958 0.3958 0.4756 0.4756 1.2786 1.2786 2.9329 2.9329 3.1100 3.1100 4.3380 4.3380 8.2859 8.2859 9.4505 9.4505 9.6408 9.6408 9.7286 9.7286 k = 0.3333 0.5774-0.0000 ( 4572 PWs) bands (ev): -13.2549 -13.2549 -13.2530 -13.2530 -10.8006 -10.8006 -10.7711 -10.7711 -10.6656 -10.6656 -7.6964 -7.6964 -7.6957 -7.6957 -4.1350 -4.1350 0.3983 0.3983 0.4744 0.4744 1.2742 1.2742 2.9355 2.9355 3.1075 3.1075 4.3399 4.3399 8.2924 8.2924 9.4755 9.4755 9.6431 9.6431 9.6963 9.6963 k = 0.3333 0.5774-0.0000 ( 4572 PWs) bands (ev): -13.2549 -13.2549 -13.2530 -13.2530 -10.8006 -10.8006 -10.7711 -10.7711 -10.6656 -10.6656 -7.6964 -7.6964 -7.6957 -7.6957 -4.1350 -4.1350 0.3983 0.3983 0.4744 0.4744 1.2742 1.2742 2.9355 2.9355 3.1075 3.1075 4.3399 4.3399 8.2924 8.2924 9.4755 9.4755 9.6431 9.6431 9.6963 9.6963 k = 0.3261 0.5648-0.0000 ( 4564 PWs) bands (ev): -13.2552 -13.2552 -13.2527 -13.2527 -10.8009 -10.8009 -10.7707 -10.7707 -10.6656 -10.6656 -7.7209 -7.7209 -7.6725 -7.6725 -4.1331 -4.1331 0.3949 0.3949 0.4766 0.4766 1.2785 1.2785 2.9328 2.9328 3.1102 3.1102 4.3382 4.3382 8.2860 8.2860 9.4557 9.4557 9.6234 9.6234 9.7407 9.7407 k = 0.3188 0.5522-0.0000 ( 4564 PWs) bands (ev): -13.2558 -13.2558 -13.2522 -13.2522 -10.8017 -10.8017 -10.7697 -10.7697 -10.6656 -10.6656 -7.7478 -7.7478 -7.6495 -7.6495 -4.1271 -4.1271 0.3845 0.3845 0.4842 0.4842 1.2907 1.2907 2.9248 2.9248 3.1178 3.1178 4.3332 4.3332 8.2671 8.2671 9.4132 9.4132 9.5946 9.5946 9.8257 9.8257 k = 0.3116 0.5397-0.0000 ( 4546 PWs) bands (ev): -13.2564 -13.2564 -13.2515 -13.2515 -10.8028 -10.8028 -10.7681 -10.7681 -10.6656 -10.6656 -7.7767 -7.7767 -7.6271 -7.6271 -4.1169 -4.1169 0.3685 0.3685 0.4964 0.4964 1.3100 1.3100 2.9125 2.9125 3.1296 3.1296 4.3254 4.3254 8.2369 8.2369 9.3625 9.3625 9.5688 9.5688 9.9220 9.9220 k = 0.3043 0.5271-0.0000 ( 4544 PWs) bands (ev): -13.2570 -13.2570 -13.2508 -13.2508 -10.8041 -10.8041 -10.7662 -10.7662 -10.6657 -10.6657 -7.8077 -7.8077 -7.6055 -7.6055 -4.1025 -4.1025 0.3493 0.3493 0.5120 0.5120 1.3355 1.3355 2.8971 2.8971 3.1443 3.1443 4.3154 4.3154 8.1971 8.1971 9.3091 9.3091 9.5459 9.5459 10.0192 10.0192 k = 0.2971 0.5146-0.0000 ( 4546 PWs) bands (ev): -13.2576 -13.2576 -13.2501 -13.2501 -10.8055 -10.8055 -10.7640 -10.7640 -10.6657 -10.6657 -7.8405 -7.8405 -7.5848 -7.5848 -4.0836 -4.0836 0.3289 0.3289 0.5298 0.5298 1.3661 1.3661 2.8797 2.8797 3.1609 3.1609 4.3035 4.3035 8.1492 8.1492 9.2552 9.2552 9.5246 9.5246 10.1072 10.1072 k = 0.2899 0.5020-0.0000 ( 4542 PWs) bands (ev): -13.2581 -13.2581 -13.2494 -13.2494 -10.8068 -10.8068 -10.7618 -10.7618 -10.6658 -10.6658 -7.8751 -7.8751 -7.5651 -7.5651 -4.0604 -4.0604 0.3087 0.3087 0.5493 0.5493 1.4010 1.4010 2.8612 2.8612 3.1787 3.1787 4.2902 4.2902 8.0949 8.0949 9.2017 9.2017 9.5039 9.5039 10.1735 10.1735 k = 0.2826 0.4895-0.0000 ( 4554 PWs) bands (ev): -13.2585 -13.2585 -13.2488 -13.2488 -10.8079 -10.8079 -10.7594 -10.7594 -10.6660 -10.6660 -7.9113 -7.9113 -7.5466 -7.5466 -4.0328 -4.0328 0.2897 0.2897 0.5700 0.5700 1.4394 1.4394 2.8420 2.8420 3.1970 3.1970 4.2760 4.2760 8.0356 8.0356 9.1493 9.1493 9.4823 9.4823 10.2072 10.2072 k = 0.2754 0.4769-0.0000 ( 4552 PWs) bands (ev): -13.2589 -13.2589 -13.2482 -13.2482 -10.8089 -10.8089 -10.7571 -10.7571 -10.6661 -10.6661 -7.9491 -7.9491 -7.5293 -7.5293 -4.0008 -4.0008 0.2729 0.2729 0.5916 0.5916 1.4806 1.4806 2.8228 2.8228 3.2155 3.2155 4.2611 4.2611 7.9723 7.9723 9.0981 9.0981 9.4584 9.4584 10.2100 10.2100 k = 0.2681 0.4644-0.0000 ( 4546 PWs) bands (ev): -13.2593 -13.2593 -13.2476 -13.2476 -10.8097 -10.8097 -10.7547 -10.7547 -10.6663 -10.6663 -7.9881 -7.9881 -7.5134 -7.5134 -3.9646 -3.9646 0.2589 0.2589 0.6137 0.6137 1.5241 1.5241 2.8040 2.8040 3.2338 3.2338 4.2461 4.2461 7.9061 7.9061 9.0481 9.0481 9.4302 9.4302 10.1945 10.1945 k = 0.2609 0.4518-0.0000 ( 4545 PWs) bands (ev): -13.2596 -13.2596 -13.2471 -13.2471 -10.8103 -10.8103 -10.7524 -10.7524 -10.6666 -10.6666 -8.0283 -8.0283 -7.4988 -7.4988 -3.9243 -3.9243 0.2482 0.2482 0.6362 0.6362 1.5693 1.5693 2.7857 2.7857 3.2517 3.2517 4.2311 4.2311 7.8378 7.8378 8.9994 8.9994 9.3959 9.3959 10.1734 10.1734 k = 0.2536 0.4393-0.0000 ( 4543 PWs) bands (ev): -13.2598 -13.2598 -13.2466 -13.2466 -10.8106 -10.8106 -10.7502 -10.7502 -10.6669 -10.6669 -8.0694 -8.0694 -7.4858 -7.4858 -3.8799 -3.8799 0.2412 0.2412 0.6589 0.6589 1.6158 1.6158 2.7683 2.7683 3.2691 3.2691 4.2165 4.2165 7.7678 7.7678 8.9516 8.9516 9.3541 9.3541 10.1553 10.1553 k = 0.2464 0.4267-0.0000 ( 4533 PWs) bands (ev): -13.2599 -13.2599 -13.2462 -13.2462 -10.8106 -10.8106 -10.7480 -10.7480 -10.6672 -10.6672 -8.1113 -8.1113 -7.4743 -7.4743 -3.8316 -3.8316 0.2382 0.2382 0.6816 0.6816 1.6633 1.6633 2.7520 2.7520 3.2858 3.2858 4.2025 4.2025 7.6968 7.6968 8.9043 8.9043 9.3040 9.3040 10.1451 10.1451 k = 0.2391 0.4142-0.0000 ( 4541 PWs) bands (ev): -13.2600 -13.2600 -13.2458 -13.2458 -10.8105 -10.8105 -10.7460 -10.7460 -10.6676 -10.6676 -8.1538 -8.1538 -7.4643 -7.4643 -3.7796 -3.7796 0.2395 0.2395 0.7041 0.7041 1.7114 1.7114 2.7369 2.7369 3.3017 3.3017 4.1893 4.1893 7.6249 7.6249 8.8569 8.8569 9.2462 9.2462 10.1449 10.1449 k = 0.2319 0.4016-0.0000 ( 4529 PWs) bands (ev): -13.2599 -13.2599 -13.2454 -13.2454 -10.8100 -10.8100 -10.7440 -10.7440 -10.6681 -10.6681 -8.1967 -8.1967 -7.4560 -7.4560 -3.7242 -3.7242 0.2453 0.2453 0.7264 0.7264 1.7596 1.7596 2.7231 2.7231 3.3169 3.3169 4.1771 4.1771 7.5524 7.5524 8.8083 8.8083 9.1824 9.1824 10.1554 10.1554 k = 0.2246 0.3891-0.0000 ( 4525 PWs) bands (ev): -13.2599 -13.2599 -13.2450 -13.2450 -10.8093 -10.8093 -10.7421 -10.7421 -10.6686 -10.6686 -8.2398 -8.2398 -7.4492 -7.4492 -3.6654 -3.6654 0.2556 0.2556 0.7483 0.7483 1.8079 1.8079 2.7107 2.7107 3.3313 3.3313 4.1659 4.1659 7.4796 7.4796 8.7570 8.7570 9.1149 9.1149 10.1761 10.1761 k = 0.2174 0.3765-0.0000 ( 4527 PWs) bands (ev): -13.2597 -13.2597 -13.2448 -13.2448 -10.8083 -10.8083 -10.7404 -10.7404 -10.6692 -10.6692 -8.2829 -8.2829 -7.4441 -7.4441 -3.6036 -3.6036 0.2706 0.2706 0.7700 0.7700 1.8557 1.8557 2.6996 2.6996 3.3449 3.3449 4.1559 4.1559 7.4064 7.4064 8.7012 8.7012 9.0467 9.0467 10.2061 10.2061 k = 0.2101 0.3640-0.0000 ( 4527 PWs) bands (ev): -13.2595 -13.2595 -13.2445 -13.2445 -10.8072 -10.8072 -10.7387 -10.7387 -10.6698 -10.6698 -8.3259 -8.3259 -7.4406 -7.4406 -3.5390 -3.5390 0.2902 0.2902 0.7913 0.7913 1.9030 1.9030 2.6898 2.6898 3.3578 3.3578 4.1472 4.1472 7.3330 7.3330 8.6390 8.6390 8.9805 8.9805 10.2444 10.2444 k = 0.2029 0.3514-0.0000 ( 4527 PWs) bands (ev): -13.2593 -13.2593 -13.2443 -13.2443 -10.8057 -10.8057 -10.7371 -10.7371 -10.6706 -10.6706 -8.3685 -8.3685 -7.4386 -7.4386 -3.4718 -3.4718 0.3145 0.3145 0.8124 0.8124 1.9494 1.9494 2.6812 2.6812 3.3701 3.3701 4.1395 4.1395 7.2593 7.2593 8.5693 8.5693 8.9185 8.9185 10.2901 10.2901 k = 0.1957 0.3389-0.0000 ( 4527 PWs) bands (ev): -13.2589 -13.2589 -13.2441 -13.2441 -10.8041 -10.8041 -10.7357 -10.7357 -10.6713 -10.6713 -8.4107 -8.4107 -7.4381 -7.4381 -3.4024 -3.4024 0.3434 0.3434 0.8333 0.8333 1.9948 1.9948 2.6738 2.6738 3.3818 3.3818 4.1329 4.1329 7.1853 7.1853 8.4918 8.4918 8.8612 8.8612 10.3419 10.3419 k = 0.1884 0.3263-0.0000 ( 4531 PWs) bands (ev): -13.2586 -13.2586 -13.2440 -13.2440 -10.8023 -10.8023 -10.7343 -10.7343 -10.6722 -10.6722 -8.4523 -8.4523 -7.4390 -7.4390 -3.3309 -3.3309 0.3766 0.3766 0.8544 0.8544 2.0388 2.0388 2.6672 2.6672 3.3931 3.3931 4.1272 4.1272 7.1110 7.1110 8.4077 8.4077 8.8077 8.8077 10.3990 10.3990 k = 0.1812 0.3138-0.0000 ( 4531 PWs) bands (ev): -13.2581 -13.2581 -13.2439 -13.2439 -10.8003 -10.8003 -10.7330 -10.7330 -10.6731 -10.6731 -8.4931 -8.4931 -7.4413 -7.4413 -3.2577 -3.2577 0.4142 0.4142 0.8758 0.8758 2.0813 2.0813 2.6615 2.6615 3.4039 3.4039 4.1222 4.1222 7.0363 7.0363 8.3187 8.3187 8.7564 8.7564 10.4595 10.4595 k = 0.1739 0.3012-0.0000 ( 4535 PWs) bands (ev): -13.2577 -13.2577 -13.2439 -13.2439 -10.7981 -10.7981 -10.7318 -10.7318 -10.6741 -10.6741 -8.5331 -8.5331 -7.4449 -7.4449 -3.1832 -3.1832 0.4557 0.4557 0.8978 0.8978 2.1222 2.1222 2.6564 2.6564 3.4144 3.4144 4.1175 4.1175 6.9613 6.9613 8.2268 8.2268 8.7053 8.7053 10.5186 10.5186 k = 0.1667 0.2887-0.0000 ( 4543 PWs) bands (ev): -13.2572 -13.2572 -13.2439 -13.2439 -10.7958 -10.7958 -10.7306 -10.7306 -10.6751 -10.6751 -8.5721 -8.5721 -7.4497 -7.4497 -3.1076 -3.1076 0.5010 0.5010 0.9209 0.9209 2.1612 2.1612 2.6517 2.6517 3.4244 3.4244 4.1127 4.1127 6.8859 6.8859 8.1338 8.1338 8.6527 8.6527 10.5485 10.5485 k = 0.1594 0.2761-0.0000 ( 4527 PWs) bands (ev): -13.2566 -13.2566 -13.2439 -13.2439 -10.7934 -10.7934 -10.7296 -10.7296 -10.6762 -10.6762 -8.6099 -8.6099 -7.4555 -7.4555 -3.0313 -3.0313 0.5497 0.5497 0.9455 0.9455 2.1983 2.1983 2.6474 2.6474 3.4341 3.4341 4.1074 4.1074 6.8102 6.8102 8.0413 8.0413 8.5974 8.5974 10.5295 10.5295 k = 0.1522 0.2636-0.0000 ( 4519 PWs) bands (ev): -13.2560 -13.2560 -13.2439 -13.2439 -10.7910 -10.7910 -10.7285 -10.7285 -10.6773 -10.6773 -8.6466 -8.6466 -7.4623 -7.4623 -2.9546 -2.9546 0.6013 0.6013 0.9720 0.9720 2.2333 2.2333 2.6434 2.6434 3.4432 3.4432 4.1009 4.1009 6.7343 6.7343 7.9504 7.9504 8.5386 8.5386 10.5055 10.5055 k = 0.1449 0.2510-0.0000 ( 4529 PWs) bands (ev): -13.2554 -13.2554 -13.2440 -13.2440 -10.7884 -10.7884 -10.7275 -10.7275 -10.6784 -10.6784 -8.6820 -8.6820 -7.4699 -7.4699 -2.8780 -2.8780 0.6552 0.6552 1.0012 1.0012 2.2662 2.2662 2.6395 2.6395 3.4516 3.4516 4.0927 4.0927 6.6584 6.6584 7.8622 7.8622 8.4761 8.4761 10.4884 10.4884 k = 0.1377 0.2385-0.0000 ( 4533 PWs) bands (ev): -13.2548 -13.2548 -13.2441 -13.2441 -10.7859 -10.7859 -10.7266 -10.7266 -10.6796 -10.6796 -8.7160 -8.7160 -7.4783 -7.4783 -2.8019 -2.8019 0.7109 0.7109 1.0336 1.0336 2.2969 2.2969 2.6358 2.6358 3.4590 3.4590 4.0821 4.0821 6.5828 6.5828 7.7774 7.7774 8.4101 8.4101 10.4805 10.4805 k = 0.1304 0.2259-0.0000 ( 4533 PWs) bands (ev): -13.2542 -13.2542 -13.2442 -13.2442 -10.7834 -10.7834 -10.7256 -10.7256 -10.6807 -10.6807 -8.7485 -8.7485 -7.4872 -7.4872 -2.7266 -2.7266 0.7675 0.7675 1.0700 1.0700 2.3254 2.3254 2.6323 2.6323 3.4652 3.4652 4.0683 4.0683 6.5079 6.5079 7.6967 7.6967 8.3417 8.3417 10.4822 10.4822 k = 0.1232 0.2134-0.0000 ( 4535 PWs) bands (ev): -13.2535 -13.2535 -13.2443 -13.2443 -10.7809 -10.7809 -10.7247 -10.7247 -10.6819 -10.6819 -8.7796 -8.7796 -7.4966 -7.4966 -2.6525 -2.6525 0.8242 0.8242 1.1111 1.1111 2.3517 2.3517 2.6292 2.6292 3.4696 3.4696 4.0509 4.0509 6.4340 6.4340 7.6205 7.6205 8.2719 8.2719 10.4932 10.4932 k = 0.1159 0.2008-0.0000 ( 4545 PWs) bands (ev): -13.2529 -13.2529 -13.2445 -13.2445 -10.7785 -10.7785 -10.7237 -10.7237 -10.6831 -10.6831 -8.8091 -8.8091 -7.5063 -7.5063 -2.5801 -2.5801 0.8805 0.8805 1.1575 1.1575 2.3758 2.3758 2.6266 2.6266 3.4717 3.4717 4.0293 4.0293 6.3616 6.3616 7.5491 7.5491 8.2023 8.2023 10.5122 10.5122 k = 0.1087 0.1883-0.0000 ( 4557 PWs) bands (ev): -13.2522 -13.2522 -13.2447 -13.2447 -10.7763 -10.7763 -10.7228 -10.7228 -10.6842 -10.6842 -8.8369 -8.8369 -7.5162 -7.5162 -2.5098 -2.5098 0.9357 0.9357 1.2093 1.2093 2.3978 2.3978 2.6248 2.6248 3.4710 3.4710 4.0031 4.0031 6.2912 6.2912 7.4826 7.4826 8.1346 8.1346 10.5363 10.5363 k = 0.1014 0.1757-0.0000 ( 4561 PWs) bands (ev): -13.2516 -13.2516 -13.2448 -13.2448 -10.7741 -10.7741 -10.7218 -10.7218 -10.6854 -10.6854 -8.8632 -8.8632 -7.5262 -7.5262 -2.4420 -2.4420 0.9897 0.9897 1.2663 1.2663 2.4176 2.4176 2.6241 2.6241 3.4665 3.4665 3.9724 3.9724 6.2230 6.2230 7.4210 7.4210 8.0705 8.0705 10.5579 10.5579 k = 0.0942 0.1632-0.0000 ( 4563 PWs) bands (ev): -13.2510 -13.2510 -13.2450 -13.2450 -10.7722 -10.7722 -10.7208 -10.7208 -10.6864 -10.6864 -8.8877 -8.8877 -7.5361 -7.5361 -2.3772 -2.3772 1.0427 1.0427 1.3278 1.3278 2.4352 2.4352 2.6249 2.6249 3.4574 3.4574 3.9376 3.9376 6.1573 6.1573 7.3643 7.3643 8.0115 8.0115 10.5554 10.5554 k = 0.0870 0.1506-0.0000 ( 4551 PWs) bands (ev): -13.2504 -13.2504 -13.2452 -13.2452 -10.7704 -10.7704 -10.7197 -10.7197 -10.6874 -10.6874 -8.9105 -8.9105 -7.5458 -7.5458 -2.3156 -2.3156 1.0951 1.0951 1.3929 1.3929 2.4506 2.4506 2.6277 2.6277 3.4426 3.4426 3.8993 3.8993 6.0943 6.0943 7.3124 7.3124 7.9590 7.9590 10.5084 10.5084 k = 0.0797 0.1381-0.0000 ( 4551 PWs) bands (ev): -13.2498 -13.2498 -13.2454 -13.2454 -10.7688 -10.7688 -10.7187 -10.7187 -10.6884 -10.6884 -8.9315 -8.9315 -7.5552 -7.5552 -2.2577 -2.2577 1.1471 1.1471 1.4603 1.4603 2.4639 2.4639 2.6329 2.6329 3.4208 3.4208 3.8589 3.8589 6.0342 6.0342 7.2653 7.2653 7.9140 7.9140 10.4343 10.4343 k = 0.0725 0.1255-0.0000 ( 4553 PWs) bands (ev): -13.2493 -13.2493 -13.2455 -13.2455 -10.7674 -10.7674 -10.7176 -10.7176 -10.6893 -10.6893 -8.9508 -8.9508 -7.5642 -7.5642 -2.2039 -2.2039 1.1989 1.1989 1.5287 1.5287 2.4751 2.4751 2.6410 2.6410 3.3911 3.3911 3.8178 3.8178 5.9772 5.9772 7.2228 7.2228 7.8771 7.8771 10.3510 10.3510 k = 0.0652 0.1130-0.0000 ( 4553 PWs) bands (ev): -13.2488 -13.2488 -13.2457 -13.2457 -10.7663 -10.7663 -10.7165 -10.7165 -10.6901 -10.6901 -8.9682 -8.9682 -7.5726 -7.5726 -2.1543 -2.1543 1.2505 1.2505 1.5968 1.5968 2.4848 2.4848 2.6520 2.6520 3.3528 3.3528 3.7774 3.7774 5.9233 5.9233 7.1847 7.1847 7.8486 7.8486 10.2658 10.2658 k = 0.0580 0.1004-0.0000 ( 4561 PWs) bands (ev): -13.2484 -13.2484 -13.2458 -13.2458 -10.7653 -10.7653 -10.7154 -10.7154 -10.6908 -10.6908 -8.9839 -8.9839 -7.5805 -7.5805 -2.1094 -2.1094 1.3014 1.3014 1.6634 1.6634 2.4936 2.4936 2.6658 2.6658 3.3058 3.3058 3.7390 3.7390 5.8731 5.8731 7.1511 7.1511 7.8281 7.8281 10.1820 10.1820 k = 0.0507 0.0879-0.0000 ( 4569 PWs) bands (ev): -13.2480 -13.2480 -13.2460 -13.2460 -10.7645 -10.7645 -10.7145 -10.7145 -10.6914 -10.6914 -8.9977 -8.9977 -7.5877 -7.5877 -2.0693 -2.0693 1.3510 1.3510 1.7272 1.7272 2.5022 2.5022 2.6820 2.6820 3.2512 3.2512 3.7032 3.7032 5.8267 5.8267 7.1218 7.1218 7.8150 7.8150 10.1020 10.1020 k = 0.0435 0.0753-0.0000 ( 4565 PWs) bands (ev): -13.2476 -13.2476 -13.2461 -13.2461 -10.7638 -10.7638 -10.7135 -10.7135 -10.6920 -10.6920 -9.0097 -9.0097 -7.5940 -7.5940 -2.0342 -2.0342 1.3982 1.3982 1.7870 1.7870 2.5115 2.5115 2.7001 2.7001 3.1908 3.1908 3.6702 3.6702 5.7848 5.7848 7.0967 7.0967 7.8083 7.8083 10.0276 10.0276 k = 0.0362 0.0628-0.0000 ( 4573 PWs) bands (ev): -13.2474 -13.2474 -13.2462 -13.2462 -10.7633 -10.7633 -10.7127 -10.7127 -10.6924 -10.6924 -9.0199 -9.0199 -7.5995 -7.5995 -2.0042 -2.0042 1.4418 1.4418 1.8413 1.8413 2.5226 2.5226 2.7191 2.7191 3.1272 3.1272 3.6403 3.6403 5.7480 5.7480 7.0758 7.0758 7.8065 7.8065 9.9607 9.9607 k = 0.0290 0.0502-0.0000 ( 4575 PWs) bands (ev): -13.2471 -13.2471 -13.2462 -13.2462 -10.7629 -10.7629 -10.7120 -10.7120 -10.6928 -10.6928 -9.0282 -9.0282 -7.6041 -7.6041 -1.9796 -1.9796 1.4804 1.4804 1.8887 1.8887 2.5360 2.5360 2.7379 2.7379 3.0635 3.0635 3.6139 3.6139 5.7168 5.7168 7.0588 7.0588 7.8081 7.8081 9.9029 9.9029 k = 0.0217 0.0377-0.0000 ( 4579 PWs) bands (ev): -13.2470 -13.2470 -13.2463 -13.2463 -10.7626 -10.7626 -10.7114 -10.7114 -10.6931 -10.6931 -9.0347 -9.0347 -7.6078 -7.6078 -1.9604 -1.9604 1.5124 1.5124 1.9278 1.9278 2.5518 2.5518 2.7549 2.7549 3.0036 3.0036 3.5917 3.5917 5.6919 5.6919 7.0456 7.0456 7.8115 7.8115 9.8559 9.8559 k = 0.0145 0.0251-0.0000 ( 4583 PWs) bands (ev): -13.2469 -13.2469 -13.2462 -13.2462 -10.7624 -10.7624 -10.7110 -10.7110 -10.6933 -10.6933 -9.0393 -9.0393 -7.6104 -7.6104 -1.9466 -1.9466 1.5364 1.5364 1.9570 1.9570 2.5685 2.5685 2.7685 2.7685 2.9525 2.9525 3.5746 3.5746 5.6737 5.6737 7.0363 7.0363 7.8153 7.8153 9.8211 9.8211 k = 0.0072 0.0126-0.0000 ( 4585 PWs) bands (ev): -13.2469 -13.2469 -13.2462 -13.2462 -10.7623 -10.7623 -10.7108 -10.7108 -10.6934 -10.6934 -9.0421 -9.0421 -7.6120 -7.6120 -1.9383 -1.9383 1.5514 1.5514 1.9751 1.9751 2.5825 2.5825 2.7772 2.7772 2.9168 2.9168 3.5637 3.5637 5.6626 5.6626 7.0308 7.0308 7.8181 7.8181 9.7997 9.7997 k = 0.0000 0.0000 0.0000 ( 4587 PWs) bands (ev): -13.2469 -13.2469 -13.2462 -13.2462 -10.7622 -10.7622 -10.7107 -10.7107 -10.6935 -10.6935 -9.0430 -9.0430 -7.6125 -7.6125 -1.9355 -1.9355 1.5564 1.5564 1.9813 1.9813 2.5881 2.5881 2.7802 2.7802 2.9037 2.9037 3.5600 3.5600 5.6589 5.6589 7.0289 7.0289 7.8191 7.8191 9.7925 9.7925 k = 0.0000 0.0000 0.0000 ( 4587 PWs) bands (ev): -13.2469 -13.2469 -13.2462 -13.2462 -10.7622 -10.7622 -10.7107 -10.7107 -10.6935 -10.6935 -9.0430 -9.0430 -7.6125 -7.6125 -1.9355 -1.9355 1.5564 1.5564 1.9813 1.9813 2.5881 2.5881 2.7802 2.7802 2.9037 2.9037 3.5600 3.5600 5.6589 5.6589 7.0289 7.0289 7.8191 7.8191 9.7925 9.7925 k = 0.0000 0.0000 0.0141 ( 4582 PWs) bands (ev): -13.2469 -13.2469 -13.2462 -13.2462 -10.7622 -10.7622 -10.7107 -10.7107 -10.6935 -10.6935 -9.0429 -9.0429 -7.6127 -7.6127 -1.9351 -1.9351 1.5562 1.5562 1.9816 1.9816 2.5880 2.5880 2.7804 2.7804 2.9036 2.9036 3.5592 3.5592 5.6588 5.6588 7.0286 7.0286 7.8185 7.8185 9.7945 9.7945 k = 0.0000 0.0000 0.0282 ( 4576 PWs) bands (ev): -13.2469 -13.2469 -13.2462 -13.2462 -10.7622 -10.7622 -10.7107 -10.7107 -10.6935 -10.6935 -9.0425 -9.0425 -7.6135 -7.6135 -1.9337 -1.9337 1.5555 1.5555 1.9827 1.9827 2.5877 2.5877 2.7809 2.7809 2.9034 2.9034 3.5569 3.5569 5.6587 5.6587 7.0277 7.0277 7.8168 7.8168 9.8007 9.8007 k = 0.0000 0.0000 0.0423 ( 4564 PWs) bands (ev): -13.2469 -13.2469 -13.2462 -13.2462 -10.7622 -10.7622 -10.7107 -10.7107 -10.6935 -10.6935 -9.0419 -9.0419 -7.6148 -7.6148 -1.9315 -1.9315 1.5543 1.5543 1.9844 1.9844 2.5872 2.5872 2.7819 2.7819 2.9030 2.9030 3.5532 3.5532 5.6585 5.6585 7.0262 7.0262 7.8140 7.8140 9.8109 9.8109 k = 0.0000 0.0000 0.0564 ( 4558 PWs) bands (ev): -13.2469 -13.2469 -13.2462 -13.2462 -10.7622 -10.7622 -10.7107 -10.7107 -10.6934 -10.6934 -9.0410 -9.0410 -7.6165 -7.6165 -1.9285 -1.9285 1.5527 1.5527 1.9868 1.9868 2.5864 2.5864 2.7832 2.7832 2.9024 2.9024 3.5481 3.5481 5.6582 5.6582 7.0242 7.0242 7.8101 7.8101 9.8251 9.8251 k = 0.0000 0.0000 0.0705 ( 4558 PWs) bands (ev): -13.2469 -13.2469 -13.2462 -13.2462 -10.7622 -10.7622 -10.7107 -10.7107 -10.6934 -10.6934 -9.0399 -9.0399 -7.6186 -7.6186 -1.9247 -1.9247 1.5507 1.5507 1.9897 1.9897 2.5855 2.5855 2.7848 2.7848 2.9016 2.9016 3.5416 3.5416 5.6578 5.6578 7.0216 7.0216 7.8052 7.8052 9.8431 9.8431 k = 0.0000 0.0000 0.0846 ( 4564 PWs) bands (ev): -13.2469 -13.2469 -13.2462 -13.2462 -10.7622 -10.7622 -10.7107 -10.7107 -10.6934 -10.6934 -9.0386 -9.0386 -7.6212 -7.6212 -1.9201 -1.9201 1.5484 1.5484 1.9933 1.9933 2.5844 2.5844 2.7867 2.7867 2.9006 2.9006 3.5340 3.5340 5.6573 5.6573 7.0186 7.0186 7.7994 7.7994 9.8649 9.8649 k = 0.0000 0.0000 0.0987 ( 4564 PWs) bands (ev): -13.2469 -13.2469 -13.2462 -13.2462 -10.7622 -10.7622 -10.7107 -10.7107 -10.6934 -10.6934 -9.0371 -9.0371 -7.6242 -7.6242 -1.9150 -1.9150 1.5457 1.5457 1.9973 1.9973 2.5832 2.5832 2.7888 2.7888 2.8995 2.8995 3.5254 3.5254 5.6567 5.6567 7.0152 7.0152 7.7929 7.7929 9.8903 9.8903 k = 0.0000 0.0000 0.1128 ( 4576 PWs) bands (ev): -13.2469 -13.2469 -13.2462 -13.2462 -10.7622 -10.7622 -10.7107 -10.7107 -10.6934 -10.6934 -9.0354 -9.0354 -7.6274 -7.6274 -1.9092 -1.9092 1.5428 1.5428 2.0017 2.0017 2.5819 2.5819 2.7912 2.7912 2.8982 2.8982 3.5160 3.5160 5.6561 5.6561 7.0115 7.0115 7.7857 7.7857 9.9191 9.9191 k = 0.0000 0.0000 0.1269 ( 4576 PWs) bands (ev): -13.2469 -13.2469 -13.2462 -13.2462 -10.7622 -10.7622 -10.7107 -10.7107 -10.6934 -10.6934 -9.0336 -9.0336 -7.6309 -7.6309 -1.9030 -1.9030 1.5396 1.5396 2.0065 2.0065 2.5806 2.5806 2.7937 2.7937 2.8966 2.8966 3.5059 3.5059 5.6554 5.6554 7.0075 7.0075 7.7779 7.7779 9.9511 9.9511 k = 0.0000 0.0000 0.1410 ( 4576 PWs) bands (ev): -13.2469 -13.2469 -13.2462 -13.2462 -10.7622 -10.7622 -10.7107 -10.7107 -10.6934 -10.6934 -9.0317 -9.0317 -7.6347 -7.6347 -1.8965 -1.8965 1.5363 1.5363 2.0116 2.0116 2.5792 2.5792 2.7963 2.7963 2.8949 2.8949 3.4953 3.4953 5.6547 5.6547 7.0033 7.0033 7.7698 7.7698 9.9862 9.9862 k = 0.0000 0.0000 0.1551 ( 4576 PWs) bands (ev): -13.2469 -13.2469 -13.2462 -13.2462 -10.7622 -10.7622 -10.7107 -10.7107 -10.6934 -10.6934 -9.0297 -9.0297 -7.6385 -7.6385 -1.8897 -1.8897 1.5330 1.5330 2.0169 2.0169 2.5778 2.5778 2.7989 2.7989 2.8930 2.8930 3.4844 3.4844 5.6540 5.6540 6.9990 6.9990 7.7614 7.7614 10.0242 10.0242 k = 0.0000 0.0000 0.1692 ( 4552 PWs) bands (ev): -13.2469 -13.2469 -13.2462 -13.2462 -10.7622 -10.7622 -10.7107 -10.7107 -10.6934 -10.6934 -9.0277 -9.0277 -7.6425 -7.6425 -1.8827 -1.8827 1.5296 1.5296 2.0222 2.0222 2.5764 2.5764 2.8016 2.8016 2.8909 2.8909 3.4735 3.4735 5.6532 5.6532 6.9947 6.9947 7.7530 7.7530 10.0647 10.0647 k = 0.0000 0.0000 0.1834 ( 4540 PWs) bands (ev): -13.2469 -13.2469 -13.2462 -13.2462 -10.7622 -10.7622 -10.7107 -10.7107 -10.6934 -10.6934 -9.0256 -9.0256 -7.6464 -7.6464 -1.8758 -1.8758 1.5262 1.5262 2.0276 2.0276 2.5750 2.5750 2.8042 2.8042 2.8887 2.8887 3.4627 3.4627 5.6525 5.6525 6.9905 6.9905 7.7446 7.7446 10.1077 10.1077 k = 0.0000 0.0000 0.1975 ( 4534 PWs) bands (ev): -13.2469 -13.2469 -13.2462 -13.2462 -10.7622 -10.7622 -10.7107 -10.7107 -10.6934 -10.6934 -9.0236 -9.0236 -7.6503 -7.6503 -1.8689 -1.8689 1.5229 1.5229 2.0329 2.0329 2.5737 2.5737 2.8068 2.8068 2.8864 2.8864 3.4522 3.4522 5.6517 5.6517 6.9863 6.9863 7.7363 7.7363 10.1527 10.1527 k = 0.0000 0.0000 0.2116 ( 4534 PWs) bands (ev): -13.2469 -13.2469 -13.2462 -13.2462 -10.7622 -10.7622 -10.7107 -10.7107 -10.6934 -10.6934 -9.0217 -9.0217 -7.6540 -7.6540 -1.8623 -1.8623 1.5198 1.5198 2.0380 2.0380 2.5724 2.5724 2.8093 2.8093 2.8840 2.8840 3.4421 3.4421 5.6509 5.6509 6.9824 6.9824 7.7284 7.7284 10.1995 10.1995 k = 0.0000 0.0000 0.2257 ( 4552 PWs) bands (ev): -13.2469 -13.2469 -13.2462 -13.2462 -10.7622 -10.7622 -10.7107 -10.7107 -10.6934 -10.6934 -9.0198 -9.0198 -7.6576 -7.6576 -1.8560 -1.8560 1.5168 1.5168 2.0429 2.0429 2.5713 2.5713 2.8116 2.8116 2.8816 2.8816 3.4328 3.4328 5.6502 5.6502 6.9787 6.9787 7.7210 7.7210 10.2476 10.2476 k = 0.0000 0.0000 0.2398 ( 4558 PWs) bands (ev): -13.2469 -13.2469 -13.2462 -13.2462 -10.7622 -10.7622 -10.7107 -10.7107 -10.6934 -10.6934 -9.0181 -9.0181 -7.6609 -7.6609 -1.8501 -1.8501 1.5141 1.5141 2.0475 2.0475 2.5702 2.5702 2.8137 2.8137 2.8792 2.8792 3.4242 3.4242 5.6496 5.6496 6.9753 6.9753 7.7141 7.7141 10.2963 10.2963 k = 0.0000 0.0000 0.2539 ( 4558 PWs) bands (ev): -13.2469 -13.2469 -13.2462 -13.2462 -10.7622 -10.7622 -10.7107 -10.7107 -10.6934 -10.6934 -9.0165 -9.0165 -7.6639 -7.6639 -1.8448 -1.8448 1.5116 1.5116 2.0516 2.0516 2.5693 2.5693 2.8156 2.8156 2.8770 2.8770 3.4165 3.4165 5.6489 5.6489 6.9723 6.9723 7.7079 7.7079 10.3449 10.3449 k = 0.0000 0.0000 0.2680 ( 4546 PWs) bands (ev): -13.2469 -13.2469 -13.2462 -13.2462 -10.7622 -10.7622 -10.7107 -10.7107 -10.6934 -10.6934 -9.0151 -9.0151 -7.6665 -7.6665 -1.8402 -1.8402 1.5095 1.5095 2.0553 2.0553 2.5685 2.5685 2.8172 2.8172 2.8750 2.8750 3.4098 3.4098 5.6484 5.6484 6.9696 6.9696 7.7025 7.7025 10.3923 10.3923 k = 0.0000 0.0000 0.2821 ( 4558 PWs) bands (ev): -13.2469 -13.2469 -13.2462 -13.2462 -10.7622 -10.7622 -10.7107 -10.7107 -10.6934 -10.6934 -9.0139 -9.0139 -7.6687 -7.6687 -1.8362 -1.8362 1.5077 1.5077 2.0584 2.0584 2.5678 2.5678 2.8186 2.8186 2.8732 2.8732 3.4043 3.4043 5.6479 5.6479 6.9674 6.9674 7.6980 7.6980 10.4368 10.4368 k = 0.0000 0.0000 0.2962 ( 4558 PWs) bands (ev): -13.2469 -13.2469 -13.2462 -13.2462 -10.7622 -10.7622 -10.7107 -10.7107 -10.6934 -10.6934 -9.0130 -9.0130 -7.6705 -7.6705 -1.8331 -1.8331 1.5063 1.5063 2.0609 2.0609 2.5673 2.5673 2.8197 2.8197 2.8717 2.8717 3.3999 3.3999 5.6476 5.6476 6.9657 6.9657 7.6944 7.6944 10.4763 10.4763 k = 0.0000 0.0000 0.3103 ( 4564 PWs) bands (ev): -13.2469 -13.2469 -13.2462 -13.2462 -10.7622 -10.7622 -10.7107 -10.7107 -10.6934 -10.6934 -9.0123 -9.0123 -7.6718 -7.6718 -1.8308 -1.8308 1.5052 1.5052 2.0627 2.0627 2.5669 2.5669 2.8205 2.8205 2.8706 2.8706 3.3967 3.3967 5.6473 5.6473 6.9644 6.9644 7.6918 7.6918 10.5079 10.5079 k = 0.0000 0.0000 0.3244 ( 4564 PWs) bands (ev): -13.2469 -13.2469 -13.2462 -13.2462 -10.7622 -10.7622 -10.7107 -10.7107 -10.6934 -10.6934 -9.0119 -9.0119 -7.6726 -7.6726 -1.8294 -1.8294 1.5046 1.5046 2.0638 2.0638 2.5666 2.5666 2.8210 2.8210 2.8700 2.8700 3.3948 3.3948 5.6471 5.6471 6.9636 6.9636 7.6902 7.6902 10.5286 10.5286 k = 0.0000 0.0000 0.3385 ( 4552 PWs) bands (ev): -13.2469 -13.2469 -13.2462 -13.2462 -10.7622 -10.7622 -10.7107 -10.7107 -10.6934 -10.6934 -9.0118 -9.0118 -7.6728 -7.6728 -1.8290 -1.8290 1.5044 1.5044 2.0641 2.0641 2.5666 2.5666 2.8211 2.8211 2.8697 2.8697 3.3941 3.3941 5.6471 5.6471 6.9634 6.9634 7.6897 7.6897 10.5359 10.5359 k = 0.0000 0.0000 0.3385 ( 4552 PWs) bands (ev): -13.2469 -13.2469 -13.2462 -13.2462 -10.7622 -10.7622 -10.7107 -10.7107 -10.6934 -10.6934 -9.0118 -9.0118 -7.6728 -7.6728 -1.8290 -1.8290 1.5044 1.5044 2.0641 2.0641 2.5666 2.5666 2.8211 2.8211 2.8697 2.8697 3.3941 3.3941 5.6471 5.6471 6.9634 6.9634 7.6897 7.6897 10.5359 10.5359 k = 0.0125 0.0072 0.3385 ( 4556 PWs) bands (ev): -13.2469 -13.2469 -13.2462 -13.2462 -10.7622 -10.7622 -10.7108 -10.7108 -10.6933 -10.6933 -9.0108 -9.0108 -7.6723 -7.6723 -1.8323 -1.8323 1.5022 1.5022 2.0562 2.0562 2.5700 2.5700 2.7939 2.7939 2.8943 2.8943 3.3996 3.3996 5.6512 5.6512 6.9666 6.9666 7.6915 7.6915 10.5254 10.5254 k = 0.0250 0.0144 0.3385 ( 4562 PWs) bands (ev): -13.2469 -13.2469 -13.2462 -13.2462 -10.7623 -10.7623 -10.7110 -10.7110 -10.6932 -10.6932 -9.0081 -9.0081 -7.6706 -7.6706 -1.8421 -1.8421 1.4957 1.4957 2.0334 2.0334 2.5790 2.5790 2.7507 2.7507 2.9305 2.9305 3.4156 3.4156 5.6636 5.6636 6.9765 6.9765 7.6969 7.6969 10.4961 10.4961 k = 0.0375 0.0217 0.3385 ( 4566 PWs) bands (ev): -13.2470 -13.2470 -13.2462 -13.2462 -10.7625 -10.7625 -10.7114 -10.7114 -10.6930 -10.6930 -9.0036 -9.0036 -7.6678 -7.6678 -1.8583 -1.8583 1.4849 1.4849 1.9980 1.9980 2.5898 2.5898 2.7079 2.7079 2.9647 2.9647 3.4406 3.4406 5.6838 5.6838 6.9931 6.9931 7.7062 7.7062 10.4529 10.4529 k = 0.0500 0.0289 0.3385 ( 4562 PWs) bands (ev): -13.2471 -13.2471 -13.2462 -13.2462 -10.7628 -10.7628 -10.7120 -10.7120 -10.6927 -10.6927 -8.9972 -8.9972 -7.6639 -7.6639 -1.8809 -1.8809 1.4696 1.4696 1.9530 1.9530 2.5933 2.5933 2.6749 2.6749 2.9960 2.9960 3.4729 3.4729 5.7116 5.7116 7.0164 7.0164 7.7196 7.7196 10.4007 10.4007 k = 0.0625 0.0361 0.3385 ( 4578 PWs) bands (ev): -13.2473 -13.2473 -13.2462 -13.2462 -10.7632 -10.7632 -10.7127 -10.7127 -10.6924 -10.6924 -8.9890 -8.9890 -7.6590 -7.6590 -1.9097 -1.9097 1.4498 1.4498 1.9007 1.9007 2.5748 2.5748 2.6655 2.6655 3.0248 3.0248 3.5102 3.5102 5.7463 5.7463 7.0466 7.0466 7.7375 7.7375 10.3437 10.3437 k = 0.0750 0.0433 0.3385 ( 4570 PWs) bands (ev): -13.2476 -13.2476 -13.2461 -13.2461 -10.7638 -10.7638 -10.7135 -10.7135 -10.6919 -10.6919 -8.9790 -8.9790 -7.6531 -7.6531 -1.9444 -1.9444 1.4253 1.4253 1.8435 1.8435 2.5402 2.5402 2.6735 2.6735 3.0517 3.0517 3.5505 3.5505 5.7872 5.7872 7.0839 7.0839 7.7605 7.7605 10.2847 10.2847 k = 0.0875 0.0505 0.3385 ( 4580 PWs) bands (ev): -13.2480 -13.2480 -13.2460 -13.2460 -10.7644 -10.7644 -10.7144 -10.7144 -10.6914 -10.6914 -8.9672 -8.9672 -7.6463 -7.6463 -1.9849 -1.9849 1.3962 1.3962 1.7832 1.7832 2.5027 2.5027 2.6856 2.6856 3.0770 3.0770 3.5921 3.5921 5.8334 5.8334 7.1284 7.1284 7.7890 7.7890 10.2258 10.2258 k = 0.1000 0.0577 0.3385 ( 4580 PWs) bands (ev): -13.2484 -13.2484 -13.2458 -13.2458 -10.7653 -10.7653 -10.7154 -10.7154 -10.6908 -10.6908 -8.9536 -8.9536 -7.6386 -7.6386 -2.0306 -2.0306 1.3622 1.3622 1.7213 1.7213 2.4666 2.4666 2.6972 2.6972 3.1009 3.1009 3.6337 3.6337 5.8840 5.8840 7.1803 7.1803 7.8235 7.8235 10.1685 10.1685 k = 0.1125 0.0650 0.3385 ( 4584 PWs) bands (ev): -13.2489 -13.2489 -13.2456 -13.2456 -10.7663 -10.7663 -10.7164 -10.7164 -10.6901 -10.6901 -8.9382 -8.9382 -7.6301 -7.6301 -2.0815 -2.0815 1.3235 1.3235 1.6591 1.6591 2.4333 2.4333 2.7071 2.7071 3.1234 3.1234 3.6743 3.6743 5.9378 5.9378 7.2396 7.2396 7.8646 7.8646 10.1139 10.1139 k = 0.1250 0.0722 0.3385 ( 4588 PWs) bands (ev): -13.2494 -13.2494 -13.2455 -13.2455 -10.7676 -10.7676 -10.7174 -10.7174 -10.6893 -10.6893 -8.9210 -8.9210 -7.6210 -7.6210 -2.1370 -2.1370 1.2800 1.2800 1.5977 1.5977 2.4034 2.4034 2.7148 2.7148 3.1443 3.1443 3.7134 3.7134 5.9941 5.9941 7.3060 7.3060 7.9128 7.9128 10.0626 10.0626 k = 0.1375 0.0794 0.3385 ( 4582 PWs) bands (ev): -13.2499 -13.2499 -13.2452 -13.2452 -10.7691 -10.7691 -10.7183 -10.7183 -10.6884 -10.6884 -8.9021 -8.9021 -7.6112 -7.6112 -2.1968 -2.1968 1.2320 1.2320 1.5378 1.5378 2.3769 2.3769 2.7203 2.7203 3.1633 3.1633 3.7505 3.7505 6.0519 6.0519 7.3793 7.3793 7.9685 7.9685 10.0153 10.0153 k = 0.1500 0.0866 0.3385 ( 4572 PWs) bands (ev): -13.2505 -13.2505 -13.2450 -13.2450 -10.7708 -10.7708 -10.7192 -10.7192 -10.6875 -10.6875 -8.8814 -8.8814 -7.6010 -7.6010 -2.2605 -2.2605 1.1800 1.1800 1.4800 1.4800 2.3538 2.3538 2.7235 2.7235 3.1804 3.1804 3.7855 3.7855 6.1104 6.1104 7.4588 7.4588 8.0323 8.0323 9.9726 9.9726 k = 0.1625 0.0938 0.3385 ( 4568 PWs) bands (ev): -13.2512 -13.2512 -13.2448 -13.2448 -10.7728 -10.7728 -10.7200 -10.7200 -10.6865 -10.6865 -8.8591 -8.8591 -7.5904 -7.5904 -2.3276 -2.3276 1.1247 1.1247 1.4243 1.4243 2.3340 2.3340 2.7248 2.7248 3.1951 3.1951 3.8184 3.8184 6.1691 6.1691 7.5436 7.5436 8.1046 8.1046 9.9348 9.9348 k = 0.1750 0.1010 0.3385 ( 4568 PWs) bands (ev): -13.2518 -13.2518 -13.2445 -13.2445 -10.7750 -10.7750 -10.7207 -10.7207 -10.6855 -10.6855 -8.8351 -8.8351 -7.5795 -7.5795 -2.3976 -2.3976 1.0667 1.0667 1.3708 1.3708 2.3172 2.3172 2.7240 2.7240 3.2074 3.2074 3.8491 3.8491 6.2277 6.2277 7.6326 7.6326 8.1856 8.1856 9.9022 9.9022 k = 0.1875 0.1083 0.3385 ( 4572 PWs) bands (ev): -13.2526 -13.2526 -13.2443 -13.2443 -10.7775 -10.7775 -10.7213 -10.7213 -10.6844 -10.6844 -8.8095 -8.8095 -7.5685 -7.5685 -2.4701 -2.4701 1.0069 1.0069 1.3193 1.3193 2.3033 2.3033 2.7215 2.7215 3.2173 3.2173 3.8777 3.8777 6.2857 6.2857 7.7244 7.7244 8.2755 8.2755 9.8750 9.8750 k = 0.2000 0.1155 0.3385 ( 4574 PWs) bands (ev): -13.2533 -13.2533 -13.2440 -13.2440 -10.7802 -10.7802 -10.7217 -10.7217 -10.6833 -10.6833 -8.7823 -8.7823 -7.5576 -7.5576 -2.5447 -2.5447 0.9462 0.9462 1.2697 1.2697 2.2921 2.2921 2.7173 2.7173 3.2247 3.2247 3.9044 3.9044 6.3431 6.3431 7.8179 7.8179 8.3741 8.3741 9.8536 9.8536 k = 0.2125 0.1227 0.3385 ( 4566 PWs) bands (ev): -13.2540 -13.2540 -13.2438 -13.2438 -10.7831 -10.7831 -10.7221 -10.7221 -10.6821 -10.6821 -8.7536 -8.7536 -7.5468 -7.5468 -2.6207 -2.6207 0.8851 0.8851 1.2219 1.2219 2.2832 2.2832 2.7115 2.7115 3.2297 3.2297 3.9292 3.9292 6.3998 6.3998 7.9118 7.9118 8.4811 8.4811 9.8380 9.8380 k = 0.2250 0.1299 0.3385 ( 4558 PWs) bands (ev): -13.2548 -13.2548 -13.2435 -13.2435 -10.7861 -10.7861 -10.7223 -10.7223 -10.6810 -10.6810 -8.7234 -8.7234 -7.5363 -7.5363 -2.6979 -2.6979 0.8244 0.8244 1.1756 1.1756 2.2766 2.2766 2.7043 2.7043 3.2325 3.2325 3.9523 3.9523 6.4556 6.4556 8.0053 8.0053 8.5954 8.5954 9.8285 9.8285 k = 0.2375 0.1371 0.3385 ( 4554 PWs) bands (ev): -13.2556 -13.2556 -13.2432 -13.2432 -10.7893 -10.7893 -10.7225 -10.7225 -10.6798 -10.6798 -8.6919 -8.6919 -7.5262 -7.5262 -2.7756 -2.7756 0.7645 0.7645 1.1308 1.1308 2.2718 2.2718 2.6957 2.6957 3.2333 3.2333 3.9738 3.9738 6.5105 6.5105 8.0975 8.0975 8.7156 8.7156 9.8253 9.8253 k = 0.2500 0.1443 0.3385 ( 4556 PWs) bands (ev): -13.2564 -13.2564 -13.2430 -13.2430 -10.7926 -10.7926 -10.7225 -10.7225 -10.6786 -10.6786 -8.6591 -8.6591 -7.5167 -7.5167 -2.8534 -2.8534 0.7058 0.7058 1.0876 1.0876 2.2689 2.2689 2.6859 2.6859 3.2322 3.2322 3.9937 3.9937 6.5645 6.5645 8.1881 8.1881 8.8396 8.8396 9.8287 9.8287 k = 0.2625 0.1516 0.3385 ( 4562 PWs) bands (ev): -13.2572 -13.2572 -13.2427 -13.2427 -10.7959 -10.7959 -10.7225 -10.7225 -10.6774 -10.6774 -8.6252 -8.6252 -7.5080 -7.5080 -2.9309 -2.9309 0.6486 0.6486 1.0460 1.0460 2.2675 2.2675 2.6749 2.6749 3.2296 3.2296 4.0123 4.0123 6.6173 6.6173 8.2766 8.2766 8.9651 8.9651 9.8392 9.8392 k = 0.2750 0.1588 0.3385 ( 4554 PWs) bands (ev): -13.2580 -13.2580 -13.2424 -13.2424 -10.7993 -10.7993 -10.7225 -10.7225 -10.6762 -10.6762 -8.5902 -8.5902 -7.5001 -7.5001 -3.0076 -3.0076 0.5932 0.5932 1.0060 1.0060 2.2675 2.2675 2.6630 2.6630 3.2256 3.2256 4.0295 4.0295 6.6687 6.6687 8.3626 8.3626 9.0890 9.0890 9.8576 9.8576 k = 0.2875 0.1660 0.3385 ( 4542 PWs) bands (ev): -13.2588 -13.2588 -13.2422 -13.2422 -10.8027 -10.8027 -10.7224 -10.7224 -10.6751 -10.6751 -8.5542 -8.5542 -7.4933 -7.4933 -3.0830 -3.0830 0.5398 0.5398 0.9676 0.9676 2.2688 2.2688 2.6501 2.6501 3.2205 3.2205 4.0455 4.0455 6.7187 6.7187 8.4459 8.4459 9.2074 9.2074 9.8855 9.8855 k = 0.3000 0.1732 0.3385 ( 4542 PWs) bands (ev): -13.2596 -13.2596 -13.2419 -13.2419 -10.8060 -10.8060 -10.7222 -10.7222 -10.6740 -10.6740 -8.5175 -8.5175 -7.4876 -7.4876 -3.1567 -3.1567 0.4887 0.4887 0.9310 0.9310 2.2713 2.2713 2.6365 2.6365 3.2146 3.2146 4.0604 4.0604 6.7670 6.7670 8.5260 8.5260 9.3162 9.3162 9.9244 9.9244 k = 0.3125 0.1804 0.3385 ( 4546 PWs) bands (ev): -13.2603 -13.2603 -13.2416 -13.2416 -10.8093 -10.8093 -10.7220 -10.7220 -10.6729 -10.6729 -8.4801 -8.4801 -7.4832 -7.4832 -3.2283 -3.2283 0.4399 0.4399 0.8962 0.8962 2.2747 2.2747 2.6222 2.6222 3.2082 3.2082 4.0742 4.0742 6.8133 6.8133 8.6026 8.6026 9.4111 9.4111 9.9761 9.9761 k = 0.3250 0.1876 0.3385 ( 4542 PWs) bands (ev): -13.2611 -13.2611 -13.2414 -13.2414 -10.8125 -10.8125 -10.7218 -10.7218 -10.6718 -10.6718 -8.4423 -8.4423 -7.4802 -7.4802 -3.2975 -3.2975 0.3936 0.3936 0.8632 0.8632 2.2790 2.2790 2.6074 2.6074 3.2013 3.2013 4.0870 4.0870 6.8575 6.8575 8.6753 8.6753 9.4894 9.4894 10.0403 10.0403 k = 0.3375 0.1949 0.3385 ( 4540 PWs) bands (ev): -13.2618 -13.2618 -13.2412 -13.2412 -10.8155 -10.8155 -10.7216 -10.7216 -10.6708 -10.6708 -8.4043 -8.4043 -7.4786 -7.4786 -3.3637 -3.3637 0.3500 0.3500 0.8322 0.8322 2.2842 2.2842 2.5922 2.5922 3.1942 3.1942 4.0987 4.0987 6.8993 6.8993 8.7437 8.7437 9.5512 9.5512 10.1142 10.1142 k = 0.3500 0.2021 0.3385 ( 4538 PWs) bands (ev): -13.2625 -13.2625 -13.2410 -13.2410 -10.8185 -10.8185 -10.7214 -10.7214 -10.6699 -10.6699 -8.3663 -8.3663 -7.4785 -7.4785 -3.4266 -3.4266 0.3091 0.3091 0.8033 0.8033 2.2901 2.2901 2.5767 2.5767 3.1871 3.1871 4.1096 4.1096 6.9385 6.9385 8.8075 8.8075 9.5992 9.5992 10.1920 10.1920 k = 0.3625 0.2093 0.3385 ( 4534 PWs) bands (ev): -13.2631 -13.2631 -13.2408 -13.2408 -10.8212 -10.8212 -10.7212 -10.7212 -10.6690 -10.6690 -8.3286 -8.3286 -7.4800 -7.4800 -3.4859 -3.4859 0.2710 0.2710 0.7764 0.7764 2.2966 2.2966 2.5610 2.5610 3.1801 3.1801 4.1195 4.1195 6.9749 6.9749 8.8664 8.8664 9.6371 9.6371 10.2667 10.2667 k = 0.3750 0.2165 0.3385 ( 4526 PWs) bands (ev): -13.2638 -13.2638 -13.2406 -13.2406 -10.8238 -10.8238 -10.7210 -10.7210 -10.6681 -10.6681 -8.2915 -8.2915 -7.4829 -7.4829 -3.5413 -3.5413 0.2360 0.2360 0.7516 0.7516 2.3037 2.3037 2.5453 2.5453 3.1733 3.1733 4.1285 4.1285 7.0085 7.0085 8.9202 8.9202 9.6682 9.6682 10.3318 10.3318 k = 0.3875 0.2237 0.3385 ( 4522 PWs) bands (ev): -13.2643 -13.2643 -13.2404 -13.2404 -10.8263 -10.8263 -10.7208 -10.7208 -10.6674 -10.6674 -8.2554 -8.2554 -7.4872 -7.4872 -3.5924 -3.5924 0.2039 0.2039 0.7291 0.7291 2.3113 2.3113 2.5297 2.5297 3.1669 3.1669 4.1367 4.1367 7.0390 7.0390 8.9688 8.9688 9.6947 9.6947 10.3820 10.3820 k = 0.4000 0.2309 0.3385 ( 4522 PWs) bands (ev): -13.2648 -13.2648 -13.2402 -13.2402 -10.8284 -10.8284 -10.7206 -10.7206 -10.6667 -10.6667 -8.2205 -8.2205 -7.4928 -7.4928 -3.6389 -3.6389 0.1751 0.1751 0.7088 0.7088 2.3195 2.3195 2.5142 2.5142 3.1610 3.1610 4.1440 4.1440 7.0664 7.0664 9.0120 9.0120 9.7185 9.7185 10.4145 10.4145 k = 0.4125 0.2382 0.3385 ( 4516 PWs) bands (ev): -13.2653 -13.2653 -13.2401 -13.2401 -10.8304 -10.8304 -10.7204 -10.7204 -10.6660 -10.6660 -8.1875 -8.1875 -7.4994 -7.4994 -3.6806 -3.6806 0.1494 0.1494 0.6907 0.6907 2.3281 2.3281 2.4990 2.4990 3.1556 3.1556 4.1505 4.1505 7.0906 7.0906 9.0500 9.0500 9.7402 9.7402 10.4295 10.4295 k = 0.4250 0.2454 0.3385 ( 4512 PWs) bands (ev): -13.2657 -13.2657 -13.2400 -13.2400 -10.8321 -10.8321 -10.7203 -10.7203 -10.6655 -10.6655 -8.1569 -8.1569 -7.5067 -7.5067 -3.7172 -3.7172 0.1270 0.1270 0.6750 0.6750 2.3372 2.3372 2.4841 2.4841 3.1508 3.1508 4.1561 4.1561 7.1117 7.1117 9.0827 9.0827 9.7605 9.7605 10.4300 10.4300 k = 0.4375 0.2526 0.3385 ( 4528 PWs) bands (ev): -13.2661 -13.2661 -13.2399 -13.2399 -10.8336 -10.8336 -10.7202 -10.7202 -10.6650 -10.6650 -8.1291 -8.1291 -7.5143 -7.5143 -3.7485 -3.7485 0.1079 0.1079 0.6617 0.6617 2.3467 2.3467 2.4695 2.4695 3.1467 3.1467 4.1608 4.1608 7.1294 7.1294 9.1103 9.1103 9.7791 9.7791 10.4205 10.4205 k = 0.4500 0.2598 0.3385 ( 4524 PWs) bands (ev): -13.2664 -13.2664 -13.2398 -13.2398 -10.8349 -10.8349 -10.7200 -10.7200 -10.6647 -10.6647 -8.1050 -8.1050 -7.5217 -7.5217 -3.7744 -3.7744 0.0922 0.0922 0.6507 0.6507 2.3565 2.3565 2.4555 2.4555 3.1432 3.1432 4.1647 4.1647 7.1439 7.1439 9.1328 9.1328 9.7959 9.7959 10.4056 10.4056 k = 0.4625 0.2670 0.3385 ( 4512 PWs) bands (ev): -13.2666 -13.2666 -13.2397 -13.2397 -10.8358 -10.8358 -10.7200 -10.7200 -10.6643 -10.6643 -8.0852 -8.0852 -7.5284 -7.5284 -3.7947 -3.7947 0.0800 0.0800 0.6422 0.6422 2.3668 2.3668 2.4420 2.4420 3.1405 3.1405 4.1678 4.1678 7.1552 7.1552 9.1504 9.1504 9.8102 9.8102 10.3895 10.3895 k = 0.4750 0.2742 0.3385 ( 4510 PWs) bands (ev): -13.2668 -13.2668 -13.2396 -13.2396 -10.8365 -10.8365 -10.7199 -10.7199 -10.6641 -10.6641 -8.0704 -8.0704 -7.5337 -7.5337 -3.8093 -3.8093 0.0712 0.0712 0.6361 0.6361 2.3772 2.3772 2.4292 2.4292 3.1386 3.1386 4.1699 4.1699 7.1632 7.1632 9.1629 9.1629 9.8213 9.8213 10.3754 10.3754 k = 0.4875 0.2815 0.3385 ( 4514 PWs) bands (ev): -13.2669 -13.2669 -13.2396 -13.2396 -10.8369 -10.8369 -10.7199 -10.7199 -10.6640 -10.6640 -8.0613 -8.0613 -7.5372 -7.5372 -3.8181 -3.8181 0.0660 0.0660 0.6324 0.6324 2.3872 2.3872 2.4177 2.4177 3.1374 3.1374 4.1713 4.1713 7.1681 7.1681 9.1704 9.1704 9.8284 9.8284 10.3659 10.3659 k = 0.5000 0.2887 0.3385 ( 4516 PWs) bands (ev): -13.2669 -13.2669 -13.2396 -13.2396 -10.8371 -10.8371 -10.7198 -10.7198 -10.6640 -10.6640 -8.0582 -8.0582 -7.5384 -7.5384 -3.8210 -3.8210 0.0642 0.0642 0.6312 0.6312 2.3930 2.3930 2.4114 2.4114 3.1370 3.1370 4.1717 4.1717 7.1697 7.1697 9.1729 9.1729 9.8308 9.8308 10.3625 10.3625 k = 0.5000 0.2887 0.3385 ( 4516 PWs) bands (ev): -13.2669 -13.2669 -13.2396 -13.2396 -10.8371 -10.8371 -10.7198 -10.7198 -10.6640 -10.6640 -8.0582 -8.0582 -7.5384 -7.5384 -3.8210 -3.8210 0.0642 0.0642 0.6312 0.6312 2.3930 2.3930 2.4114 2.4114 3.1370 3.1370 4.1717 4.1717 7.1697 7.1697 9.1729 9.1729 9.8308 9.8308 10.3625 10.3625 k = 0.4928 0.3012 0.3385 ( 4520 PWs) bands (ev): -13.2669 -13.2669 -13.2396 -13.2396 -10.8369 -10.8369 -10.7200 -10.7200 -10.6640 -10.6640 -8.0573 -8.0573 -7.5384 -7.5384 -3.8222 -3.8222 0.0651 0.0651 0.6281 0.6281 2.3434 2.3434 2.4615 2.4615 3.1386 3.1386 4.1722 4.1722 7.1748 7.1748 9.1696 9.1696 9.8278 9.8278 10.3644 10.3644 k = 0.4855 0.3138 0.3385 ( 4512 PWs) bands (ev): -13.2668 -13.2668 -13.2398 -13.2398 -10.8366 -10.8366 -10.7205 -10.7205 -10.6640 -10.6640 -8.0545 -8.0545 -7.5386 -7.5386 -3.8259 -3.8259 0.0679 0.0679 0.6190 0.6190 2.2855 2.2855 2.5207 2.5207 3.1432 3.1432 4.1739 4.1739 7.1902 7.1902 9.1598 9.1598 9.8193 9.8193 10.3698 10.3698 k = 0.4783 0.3263 0.3385 ( 4518 PWs) bands (ev): -13.2666 -13.2666 -13.2400 -13.2400 -10.8360 -10.8360 -10.7214 -10.7214 -10.6641 -10.6641 -8.0499 -8.0499 -7.5388 -7.5388 -3.8321 -3.8321 0.0725 0.0725 0.6044 0.6044 2.2265 2.2265 2.5815 2.5815 3.1507 3.1507 4.1769 4.1769 7.2152 7.2152 9.1438 9.1438 9.8059 9.8059 10.3789 10.3789 k = 0.4710 0.3389 0.3385 ( 4524 PWs) bands (ev): -13.2664 -13.2664 -13.2402 -13.2402 -10.8353 -10.8353 -10.7226 -10.7226 -10.6642 -10.6642 -8.0436 -8.0436 -7.5392 -7.5392 -3.8405 -3.8405 0.0788 0.0788 0.5851 0.5851 2.1659 2.1659 2.6437 2.6437 3.1609 3.1609 4.1813 4.1813 7.2494 7.2494 9.1221 9.1221 9.7890 9.7890 10.3916 10.3916 k = 0.4638 0.3514 0.3385 ( 4520 PWs) bands (ev): -13.2661 -13.2661 -13.2406 -13.2406 -10.8343 -10.8343 -10.7242 -10.7242 -10.6644 -10.6644 -8.0355 -8.0355 -7.5399 -7.5399 -3.8512 -3.8512 0.0868 0.0868 0.5620 0.5620 2.1036 2.1036 2.7069 2.7069 3.1736 3.1736 4.1873 4.1873 7.2916 7.2916 9.0957 9.0957 9.7697 9.7697 10.4079 10.4079 k = 0.4565 0.3640 0.3385 ( 4520 PWs) bands (ev): -13.2657 -13.2657 -13.2410 -13.2410 -10.8331 -10.8331 -10.7260 -10.7260 -10.6645 -10.6645 -8.0257 -8.0257 -7.5407 -7.5407 -3.8639 -3.8639 0.0965 0.0965 0.5362 0.5362 2.0394 2.0394 2.7703 2.7703 3.1886 3.1886 4.1954 4.1954 7.3408 7.3408 9.0657 9.0657 9.7488 9.7488 10.4279 10.4279 k = 0.4493 0.3765 0.3385 ( 4528 PWs) bands (ev): -13.2653 -13.2653 -13.2414 -13.2414 -10.8316 -10.8316 -10.7282 -10.7282 -10.6646 -10.6646 -8.0143 -8.0143 -7.5419 -7.5419 -3.8785 -3.8785 0.1076 0.1076 0.5087 0.5087 1.9732 1.9732 2.8330 2.8330 3.2057 3.2057 4.2058 4.2058 7.3954 7.3954 9.0338 9.0338 9.7270 9.7270 10.4516 10.4516 k = 0.4420 0.3891 0.3385 ( 4528 PWs) bands (ev): -13.2649 -13.2649 -13.2420 -13.2420 -10.8300 -10.8300 -10.7306 -10.7306 -10.6648 -10.6648 -8.0014 -8.0014 -7.5435 -7.5435 -3.8949 -3.8949 0.1202 0.1202 0.4805 0.4805 1.9054 1.9054 2.8935 2.8935 3.2249 3.2249 4.2189 4.2189 7.4539 7.4539 9.0019 9.0019 9.7043 9.7043 10.4789 10.4789 k = 0.4348 0.4016 0.3385 ( 4524 PWs) bands (ev): -13.2644 -13.2644 -13.2426 -13.2426 -10.8283 -10.8283 -10.7333 -10.7333 -10.6649 -10.6649 -7.9869 -7.9869 -7.5456 -7.5456 -3.9127 -3.9127 0.1338 0.1338 0.4525 0.4525 1.8364 1.8364 2.9506 2.9506 3.2462 3.2462 4.2349 4.2349 7.5144 7.5144 8.9721 8.9721 9.6806 9.6806 10.5100 10.5100 k = 0.4275 0.4142 0.3385 ( 4540 PWs) bands (ev): -13.2638 -13.2638 -13.2432 -13.2432 -10.8263 -10.8263 -10.7362 -10.7362 -10.6651 -10.6651 -7.9711 -7.9711 -7.5482 -7.5482 -3.9316 -3.9316 0.1485 0.1485 0.4257 0.4257 1.7666 1.7666 3.0030 3.0030 3.2694 3.2694 4.2541 4.2541 7.5750 7.5750 8.9466 8.9466 9.6555 9.6555 10.5450 10.5450 k = 0.4203 0.4267 0.3385 ( 4552 PWs) bands (ev): -13.2632 -13.2632 -13.2439 -13.2439 -10.8243 -10.8243 -10.7393 -10.7393 -10.6652 -10.6652 -7.9540 -7.9540 -7.5516 -7.5516 -3.9514 -3.9514 0.1637 0.1637 0.4006 0.4006 1.6967 1.6967 3.0497 3.0497 3.2941 3.2941 4.2766 4.2766 7.6338 7.6338 8.9273 8.9273 9.6287 9.6287 10.5838 10.5838 k = 0.4130 0.4393 0.3385 ( 4542 PWs) bands (ev): -13.2626 -13.2626 -13.2446 -13.2446 -10.8220 -10.8220 -10.7425 -10.7425 -10.6653 -10.6653 -7.9357 -7.9357 -7.5558 -7.5558 -3.9718 -3.9718 0.1791 0.1791 0.3782 0.3782 1.6272 1.6272 3.0902 3.0902 3.3198 3.3198 4.3021 4.3021 7.6890 7.6890 8.9160 8.9160 9.5996 9.5996 10.6265 10.6265 k = 0.4058 0.4518 0.3385 ( 4542 PWs) bands (ev): -13.2619 -13.2619 -13.2454 -13.2454 -10.8197 -10.8197 -10.7459 -10.7459 -10.6654 -10.6654 -7.9164 -7.9164 -7.5610 -7.5610 -3.9924 -3.9924 0.1941 0.1941 0.3590 0.3590 1.5590 1.5590 3.1248 3.1248 3.3453 3.3453 4.3302 4.3302 7.7389 7.7389 8.9139 8.9139 9.5679 9.5679 10.6733 10.6733 k = 0.3986 0.4644 0.3385 ( 4538 PWs) bands (ev): -13.2612 -13.2612 -13.2462 -13.2462 -10.8173 -10.8173 -10.7493 -10.7493 -10.6654 -10.6654 -7.8961 -7.8961 -7.5672 -7.5672 -4.0128 -4.0128 0.2079 0.2079 0.3438 0.3438 1.4929 1.4929 3.1539 3.1539 3.3697 3.3697 4.3603 4.3603 7.7828 7.7828 8.9212 8.9212 9.5337 9.5337 10.7241 10.7241 k = 0.3913 0.4769 0.3385 ( 4538 PWs) bands (ev): -13.2605 -13.2605 -13.2471 -13.2471 -10.8148 -10.8148 -10.7528 -10.7528 -10.6655 -10.6655 -7.8749 -7.8749 -7.5746 -7.5746 -4.0327 -4.0327 0.2197 0.2197 0.3331 0.3331 1.4297 1.4297 3.1785 3.1785 3.3918 3.3918 4.3913 4.3913 7.8204 7.8204 8.9374 8.9374 9.4970 9.4970 10.7790 10.7790 k = 0.3841 0.4895 0.3385 ( 4526 PWs) bands (ev): -13.2597 -13.2597 -13.2479 -13.2479 -10.8124 -10.8124 -10.7562 -10.7562 -10.6655 -10.6655 -7.8531 -7.8531 -7.5834 -7.5834 -4.0516 -4.0516 0.2287 0.2287 0.3274 0.3274 1.3705 1.3705 3.1992 3.1992 3.4110 3.4110 4.4222 4.4222 7.8520 7.8520 8.9610 8.9610 9.4584 9.4584 10.8379 10.8379 k = 0.3768 0.5020 0.3385 ( 4530 PWs) bands (ev): -13.2589 -13.2589 -13.2488 -13.2488 -10.8099 -10.8099 -10.7595 -10.7595 -10.6655 -10.6655 -7.8308 -7.8308 -7.5937 -7.5937 -4.0691 -4.0691 0.2348 0.2348 0.3262 0.3262 1.3162 1.3162 3.2166 3.2166 3.4269 3.4269 4.4517 4.4517 7.8786 7.8786 8.9898 8.9898 9.4187 9.4187 10.9006 10.9006 k = 0.3696 0.5146 0.3385 ( 4534 PWs) bands (ev): -13.2582 -13.2582 -13.2496 -13.2496 -10.8075 -10.8075 -10.7626 -10.7626 -10.6655 -10.6655 -7.8080 -7.8080 -7.6056 -7.6056 -4.0850 -4.0850 0.2389 0.2389 0.3279 0.3279 1.2681 1.2681 3.2311 3.2311 3.4395 3.4395 4.4787 4.4787 7.9009 7.9009 9.0213 9.0213 9.3789 9.3789 10.9669 10.9669 k = 0.3623 0.5271 0.3385 ( 4534 PWs) bands (ev): -13.2574 -13.2574 -13.2505 -13.2505 -10.8054 -10.8054 -10.7654 -10.7654 -10.6655 -10.6655 -7.7849 -7.7849 -7.6192 -7.6192 -4.0987 -4.0987 0.2422 0.2422 0.3304 0.3304 1.2271 1.2271 3.2429 3.2429 3.4491 3.4491 4.5020 4.5020 7.9196 7.9196 9.0529 9.0529 9.3405 9.3405 11.0354 11.0355 k = 0.3551 0.5397 0.3385 ( 4542 PWs) bands (ev): -13.2566 -13.2566 -13.2513 -13.2513 -10.8034 -10.8034 -10.7679 -10.7679 -10.6655 -10.6655 -7.7618 -7.7618 -7.6347 -7.6347 -4.1099 -4.1099 0.2459 0.2459 0.3319 0.3319 1.1944 1.1944 3.2521 3.2521 3.4558 3.4558 4.5208 4.5208 7.9352 7.9352 9.0822 9.0822 9.3054 9.3054 11.1015 11.1015 k = 0.3478 0.5522 0.3385 ( 4544 PWs) bands (ev): -13.2559 -13.2559 -13.2521 -13.2521 -10.8019 -10.8019 -10.7698 -10.7698 -10.6655 -10.6655 -7.7386 -7.7386 -7.6521 -7.6521 -4.1183 -4.1183 0.2501 0.2501 0.3315 0.3315 1.1707 1.1707 3.2587 3.2587 3.4602 3.4602 4.5346 4.5346 7.9473 7.9473 9.1067 9.1067 9.2758 9.2758 11.1424 11.1424 k = 0.3406 0.5648 0.3385 ( 4534 PWs) bands (ev): -13.2552 -13.2552 -13.2528 -13.2528 -10.8010 -10.8010 -10.7710 -10.7710 -10.6655 -10.6655 -7.7156 -7.7156 -7.6715 -7.6715 -4.1235 -4.1235 0.2542 0.2542 0.3295 0.3295 1.1565 1.1565 3.2626 3.2626 3.4626 3.4626 4.5429 4.5429 7.9552 7.9552 9.1235 9.1235 9.2554 9.2554 11.1598 11.1598 k = 0.3333 0.5774 0.3385 ( 4542 PWs) bands (ev): -13.2550 -13.2550 -13.2531 -13.2531 -10.8007 -10.8007 -10.7714 -10.7714 -10.6655 -10.6655 -7.6934 -7.6934 -7.6925 -7.6925 -4.1253 -4.1253 0.2563 0.2563 0.3281 0.3281 1.1519 1.1519 3.2640 3.2640 3.4633 3.4633 4.5456 4.5456 7.9581 7.9581 9.1294 9.1294 9.2481 9.2481 11.1679 11.1679 k = 0.3333 0.5774 0.3385 ( 4542 PWs) bands (ev): -13.2550 -13.2550 -13.2531 -13.2531 -10.8007 -10.8007 -10.7714 -10.7714 -10.6655 -10.6655 -7.6934 -7.6934 -7.6925 -7.6925 -4.1253 -4.1253 0.2563 0.2563 0.3281 0.3281 1.1519 1.1519 3.2640 3.2640 3.4633 3.4633 4.5456 4.5456 7.9581 7.9581 9.1294 9.1294 9.2481 9.2481 11.1679 11.1679 k = 0.3261 0.5648 0.3385 ( 4538 PWs) bands (ev): -13.2552 -13.2552 -13.2528 -13.2528 -10.8010 -10.8010 -10.7710 -10.7710 -10.6655 -10.6655 -7.7165 -7.7165 -7.6707 -7.6707 -4.1235 -4.1235 0.2532 0.2532 0.3307 0.3307 1.1563 1.1563 3.2626 3.2626 3.4627 3.4627 4.5429 4.5429 7.9549 7.9549 9.1245 9.1245 9.2547 9.2547 11.1533 11.1533 k = 0.3188 0.5522 0.3385 ( 4538 PWs) bands (ev): -13.2558 -13.2558 -13.2522 -13.2522 -10.8018 -10.8018 -10.7699 -10.7699 -10.6655 -10.6655 -7.7421 -7.7421 -7.6491 -7.6491 -4.1177 -4.1177 0.2435 0.2435 0.3398 0.3398 1.1690 1.1690 3.2587 3.2587 3.4609 3.4609 4.5351 4.5351 7.9450 7.9450 9.1130 9.1130 9.2716 9.2716 11.1045 11.1045 k = 0.3116 0.5397 0.3385 ( 4538 PWs) bands (ev): -13.2564 -13.2564 -13.2515 -13.2515 -10.8029 -10.8029 -10.7683 -10.7683 -10.6656 -10.6656 -7.7697 -7.7697 -7.6282 -7.6282 -4.1078 -4.1078 0.2286 0.2286 0.3548 0.3548 1.1891 1.1891 3.2523 3.2523 3.4580 3.4580 4.5227 4.5227 7.9278 7.9278 9.0985 9.0985 9.2955 9.2955 11.0325 11.0325 k = 0.3043 0.5271 0.3385 ( 4528 PWs) bands (ev): -13.2570 -13.2570 -13.2508 -13.2508 -10.8042 -10.8042 -10.7664 -10.7664 -10.6656 -10.6656 -7.7993 -7.7993 -7.6081 -7.6081 -4.0938 -4.0938 0.2109 0.2109 0.3742 0.3742 1.2154 1.2154 3.2434 3.2434 3.4542 3.4542 4.5061 4.5061 7.9036 7.9036 9.0824 9.0824 9.3244 9.3244 10.9506 10.9506 k = 0.2971 0.5146 0.3385 ( 4524 PWs) bands (ev): -13.2576 -13.2576 -13.2501 -13.2501 -10.8056 -10.8056 -10.7642 -10.7642 -10.6657 -10.6657 -7.8308 -7.8308 -7.5890 -7.5890 -4.0754 -4.0754 0.1925 0.1925 0.3971 0.3971 1.2470 1.2470 3.2325 3.2325 3.4494 3.4494 4.4859 4.4859 7.8729 7.8729 9.0649 9.0649 9.3572 9.3572 10.8656 10.8656 k = 0.2899 0.5020 0.3385 ( 4522 PWs) bands (ev): -13.2581 -13.2581 -13.2495 -13.2495 -10.8069 -10.8069 -10.7619 -10.7619 -10.6658 -10.6658 -7.8640 -7.8640 -7.5710 -7.5710 -4.0527 -4.0527 0.1746 0.1746 0.4227 0.4227 1.2830 1.2830 3.2195 3.2195 3.4436 3.4436 4.4626 4.4626 7.8363 7.8363 9.0462 9.0462 9.3920 9.3920 10.7804 10.7804 k = 0.2826 0.4895 0.3385 ( 4514 PWs) bands (ev): -13.2586 -13.2586 -13.2488 -13.2488 -10.8081 -10.8081 -10.7596 -10.7596 -10.6659 -10.6659 -7.8990 -7.8990 -7.5543 -7.5543 -4.0257 -4.0257 0.1583 0.1583 0.4508 0.4508 1.3225 1.3225 3.2050 3.2050 3.4367 3.4367 4.4370 4.4370 7.7947 7.7947 9.0265 9.0265 9.4269 9.4269 10.6967 10.6967 k = 0.2754 0.4769 0.3385 ( 4518 PWs) bands (ev): -13.2590 -13.2590 -13.2482 -13.2482 -10.8091 -10.8091 -10.7572 -10.7572 -10.6661 -10.6661 -7.9355 -7.9355 -7.5388 -7.5388 -3.9943 -3.9943 0.1444 0.1444 0.4810 0.4810 1.3650 1.3650 3.1889 3.1889 3.4287 3.4287 4.4095 4.4095 7.7491 7.7491 9.0059 9.0059 9.4595 9.4595 10.6152 10.6152 k = 0.2681 0.4644 0.3385 ( 4528 PWs) bands (ev): -13.2593 -13.2593 -13.2477 -13.2477 -10.8099 -10.8099 -10.7548 -10.7548 -10.6663 -10.6663 -7.9733 -7.9733 -7.5247 -7.5247 -3.9587 -3.9587 0.1336 0.1336 0.5130 0.5130 1.4097 1.4097 3.1717 3.1717 3.4197 3.4197 4.3806 4.3806 7.7000 7.7000 8.9848 8.9848 9.4876 9.4876 10.5365 10.5365 k = 0.2609 0.4518 0.3385 ( 4528 PWs) bands (ev): -13.2596 -13.2596 -13.2471 -13.2471 -10.8105 -10.8105 -10.7525 -10.7525 -10.6665 -10.6665 -8.0123 -8.0123 -7.5121 -7.5121 -3.9189 -3.9189 0.1264 0.1264 0.5466 0.5466 1.4562 1.4562 3.1536 3.1536 3.4095 3.4095 4.3508 4.3508 7.6482 7.6482 8.9632 8.9632 9.5089 9.5089 10.4610 10.4610 k = 0.2536 0.4393 0.3385 ( 4532 PWs) bands (ev): -13.2598 -13.2598 -13.2466 -13.2466 -10.8108 -10.8108 -10.7503 -10.7503 -10.6668 -10.6668 -8.0523 -8.0523 -7.5010 -7.5010 -3.8750 -3.8750 0.1231 0.1231 0.5816 0.5816 1.5041 1.5041 3.1348 3.1348 3.3983 3.3983 4.3205 4.3205 7.5942 7.5942 8.9413 8.9413 9.5211 9.5211 10.3890 10.3890 k = 0.2464 0.4267 0.3385 ( 4528 PWs) bands (ev): -13.2599 -13.2599 -13.2462 -13.2462 -10.8109 -10.8109 -10.7481 -10.7481 -10.6672 -10.6672 -8.0931 -8.0931 -7.4915 -7.4915 -3.8272 -3.8272 0.1240 0.1240 0.6177 0.6177 1.5529 1.5529 3.1156 3.1156 3.3862 3.3862 4.2901 4.2901 7.5385 7.5385 8.9188 8.9188 9.5229 9.5229 10.3205 10.3205 k = 0.2391 0.4142 0.3385 ( 4530 PWs) bands (ev): -13.2600 -13.2600 -13.2458 -13.2458 -10.8107 -10.8107 -10.7461 -10.7461 -10.6676 -10.6676 -8.1346 -8.1346 -7.4836 -7.4836 -3.7756 -3.7756 0.1294 0.1294 0.6548 0.6548 1.6022 1.6022 3.0960 3.0960 3.3731 3.3731 4.2600 4.2600 7.4813 7.4813 8.8956 8.8956 9.5131 9.5131 10.2558 10.2558 k = 0.2319 0.4016 0.3385 ( 4534 PWs) bands (ev): -13.2600 -13.2600 -13.2454 -13.2454 -10.8103 -10.8103 -10.7441 -10.7441 -10.6680 -10.6680 -8.1765 -8.1765 -7.4773 -7.4773 -3.7204 -3.7204 0.1394 0.1394 0.6926 0.6926 1.6517 1.6517 3.0764 3.0764 3.3593 3.3593 4.2304 4.2304 7.4230 7.4230 8.8711 8.8711 9.4914 9.4914 10.1948 10.1948 k = 0.2246 0.3891 0.3385 ( 4536 PWs) bands (ev): -13.2599 -13.2599 -13.2451 -13.2451 -10.8096 -10.8096 -10.7422 -10.7422 -10.6686 -10.6686 -8.2187 -8.2187 -7.4726 -7.4726 -3.6618 -3.6618 0.1541 0.1541 0.7310 0.7310 1.7011 1.7011 3.0569 3.0569 3.3449 3.3449 4.2015 4.2015 7.3637 7.3637 8.8448 8.8448 9.4579 9.4579 10.1379 10.1379 k = 0.2174 0.3765 0.3385 ( 4544 PWs) bands (ev): -13.2598 -13.2598 -13.2448 -13.2448 -10.8087 -10.8087 -10.7404 -10.7404 -10.6692 -10.6692 -8.2610 -8.2610 -7.4695 -7.4695 -3.6000 -3.6000 0.1737 0.1737 0.7698 0.7698 1.7500 1.7500 3.0376 3.0376 3.3301 3.3301 4.1736 4.1736 7.3036 7.3036 8.8158 8.8158 9.4135 9.4135 10.0851 10.0851 k = 0.2101 0.3640 0.3385 ( 4548 PWs) bands (ev): -13.2596 -13.2596 -13.2445 -13.2445 -10.8075 -10.8075 -10.7388 -10.7388 -10.6698 -10.6698 -8.3031 -8.3031 -7.4680 -7.4680 -3.5352 -3.5352 0.1980 0.1980 0.8088 0.8088 1.7981 1.7981 3.0187 3.0187 3.3150 3.3150 4.1468 4.1468 7.2428 7.2428 8.7831 8.7831 9.3594 9.3594 10.0367 10.0367 k = 0.2029 0.3514 0.3385 ( 4548 PWs) bands (ev): -13.2593 -13.2593 -13.2443 -13.2443 -10.8061 -10.8061 -10.7372 -10.7372 -10.6705 -10.6705 -8.3450 -8.3450 -7.4681 -7.4681 -3.4677 -3.4677 0.2272 0.2272 0.8480 0.8480 1.8452 1.8452 3.0003 3.0003 3.2999 3.2999 4.1213 4.1213 7.1814 7.1814 8.7457 8.7457 9.2968 9.2968 9.9930 9.9930 k = 0.1957 0.3389 0.3385 ( 4548 PWs) bands (ev): -13.2590 -13.2590 -13.2441 -13.2441 -10.8044 -10.8044 -10.7357 -10.7357 -10.6713 -10.6713 -8.3865 -8.3865 -7.4696 -7.4696 -3.3978 -3.3978 0.2611 0.2611 0.8870 0.8870 1.8909 1.8909 2.9825 2.9825 3.2850 3.2850 4.0971 4.0971 7.1195 7.1195 8.7023 8.7023 9.2276 9.2276 9.9542 9.9542 k = 0.1884 0.3263 0.3385 ( 4558 PWs) bands (ev): -13.2586 -13.2586 -13.2440 -13.2440 -10.8026 -10.8026 -10.7343 -10.7343 -10.6722 -10.6722 -8.4275 -8.4275 -7.4725 -7.4725 -3.3256 -3.3256 0.2997 0.2997 0.9259 0.9259 1.9350 1.9350 2.9653 2.9653 3.2703 3.2703 4.0743 4.0743 7.0570 7.0570 8.6519 8.6519 9.1532 9.1532 9.9203 9.9203 k = 0.1812 0.3138 0.3385 ( 4558 PWs) bands (ev): -13.2582 -13.2582 -13.2439 -13.2439 -10.8006 -10.8006 -10.7330 -10.7330 -10.6731 -10.6731 -8.4677 -8.4677 -7.4768 -7.4768 -3.2514 -3.2514 0.3428 0.3428 0.9646 0.9646 1.9773 1.9773 2.9488 2.9488 3.2562 3.2562 4.0529 4.0529 6.9939 6.9939 8.5937 8.5937 9.0752 9.0752 9.8915 9.8915 k = 0.1739 0.3012 0.3385 ( 4558 PWs) bands (ev): -13.2577 -13.2577 -13.2439 -13.2439 -10.7984 -10.7984 -10.7318 -10.7318 -10.6740 -10.6740 -8.5071 -8.5071 -7.4822 -7.4822 -3.1756 -3.1756 0.3903 0.3903 1.0030 1.0030 2.0175 2.0175 2.9329 2.9329 3.2429 3.2429 4.0327 4.0327 6.9304 6.9304 8.5272 8.5272 8.9947 8.9947 9.8676 9.8676 k = 0.1667 0.2887 0.3385 ( 4562 PWs) bands (ev): -13.2572 -13.2572 -13.2439 -13.2439 -10.7961 -10.7961 -10.7307 -10.7307 -10.6751 -10.6751 -8.5455 -8.5455 -7.4888 -7.4888 -3.0984 -3.0984 0.4419 0.4419 1.0411 1.0411 2.0554 2.0554 2.9177 2.9177 3.2303 3.2303 4.0137 4.0137 6.8663 6.8663 8.4527 8.4527 8.9126 8.9126 9.8487 9.8487 k = 0.1594 0.2761 0.3385 ( 4558 PWs) bands (ev): -13.2566 -13.2566 -13.2439 -13.2439 -10.7937 -10.7937 -10.7296 -10.7296 -10.6761 -10.6761 -8.5829 -8.5829 -7.4964 -7.4964 -3.0202 -3.0202 0.4973 0.4973 1.0789 1.0789 2.0911 2.0911 2.9032 2.9032 3.2188 3.2188 3.9956 3.9956 6.8016 6.8016 8.3708 8.3708 8.8293 8.8293 9.8346 9.8346 k = 0.1522 0.2636 0.3385 ( 4558 PWs) bands (ev): -13.2560 -13.2560 -13.2439 -13.2439 -10.7912 -10.7912 -10.7286 -10.7286 -10.6772 -10.6772 -8.6191 -8.6191 -7.5049 -7.5049 -2.9414 -2.9414 0.5564 0.5564 1.1165 1.1165 2.1244 2.1244 2.8892 2.8892 3.2083 3.2083 3.9782 3.9782 6.7363 6.7363 8.2828 8.2828 8.7450 8.7450 9.8254 9.8254 k = 0.1449 0.2510 0.3385 ( 4570 PWs) bands (ev): -13.2554 -13.2554 -13.2440 -13.2440 -10.7887 -10.7887 -10.7276 -10.7276 -10.6784 -10.6784 -8.6541 -8.6541 -7.5142 -7.5142 -2.8621 -2.8621 0.6188 0.6188 1.1540 1.1540 2.1553 2.1553 2.8756 2.8756 3.1988 3.1988 3.9611 3.9611 6.6704 6.6704 8.1902 8.1902 8.6599 8.6599 9.8211 9.8211 k = 0.1377 0.2385 0.3385 ( 4566 PWs) bands (ev): -13.2548 -13.2548 -13.2441 -13.2441 -10.7862 -10.7862 -10.7266 -10.7266 -10.6795 -10.6795 -8.6877 -8.6877 -7.5241 -7.5241 -2.7829 -2.7829 0.6839 0.6839 1.1916 1.1916 2.1840 2.1840 2.8624 2.8624 3.1904 3.1904 3.9440 3.9440 6.6039 6.6039 8.0946 8.0946 8.5742 8.5742 9.8218 9.8218 k = 0.1304 0.2259 0.3385 ( 4570 PWs) bands (ev): -13.2542 -13.2542 -13.2442 -13.2442 -10.7836 -10.7836 -10.7257 -10.7257 -10.6807 -10.6807 -8.7199 -8.7199 -7.5346 -7.5346 -2.7042 -2.7042 0.7514 0.7514 1.2295 1.2295 2.2106 2.2106 2.8495 2.8495 3.1828 3.1828 3.9265 3.9265 6.5368 6.5368 7.9976 7.9976 8.4886 8.4886 9.8277 9.8277 k = 0.1232 0.2134 0.3385 ( 4584 PWs) bands (ev): -13.2535 -13.2535 -13.2443 -13.2443 -10.7811 -10.7811 -10.7248 -10.7248 -10.6819 -10.6819 -8.7506 -8.7506 -7.5454 -7.5454 -2.6262 -2.6262 0.8206 0.8206 1.2680 1.2680 2.2356 2.2356 2.8367 2.8367 3.1760 3.1760 3.9079 3.9079 6.4693 6.4693 7.9004 7.9004 8.4037 8.4037 9.8387 9.8387 k = 0.1159 0.2008 0.3385 ( 4582 PWs) bands (ev): -13.2529 -13.2529 -13.2445 -13.2445 -10.7787 -10.7787 -10.7238 -10.7238 -10.6831 -10.6831 -8.7798 -8.7798 -7.5564 -7.5564 -2.5495 -2.5495 0.8908 0.8908 1.3075 1.3075 2.2592 2.2592 2.8240 2.8240 3.1696 3.1696 3.8880 3.8880 6.4014 6.4014 7.8045 7.8045 8.3206 8.3206 9.8550 9.8550 k = 0.1087 0.1883 0.3385 ( 4586 PWs) bands (ev): -13.2522 -13.2522 -13.2446 -13.2446 -10.7764 -10.7764 -10.7228 -10.7228 -10.6842 -10.6842 -8.8074 -8.8074 -7.5676 -7.5676 -2.4744 -2.4744 0.9610 0.9610 1.3485 1.3485 2.2819 2.2819 2.8111 2.8111 3.1632 3.1632 3.8661 3.8661 6.3334 6.3334 7.7107 7.7107 8.2403 8.2403 9.8767 9.8767 k = 0.1014 0.1757 0.3385 ( 4586 PWs) bands (ev): -13.2516 -13.2516 -13.2448 -13.2448 -10.7743 -10.7743 -10.7219 -10.7219 -10.6853 -10.6853 -8.8334 -8.8334 -7.5787 -7.5787 -2.4014 -2.4014 1.0302 1.0302 1.3916 1.3916 2.3043 2.3043 2.7981 2.7981 3.1566 3.1566 3.8418 3.8418 6.2656 6.2656 7.6200 7.6200 8.1638 8.1638 9.9037 9.9037 k = 0.0942 0.1632 0.3385 ( 4578 PWs) bands (ev): -13.2510 -13.2510 -13.2450 -13.2450 -10.7723 -10.7723 -10.7208 -10.7208 -10.6864 -10.6864 -8.8577 -8.8577 -7.5897 -7.5897 -2.3309 -2.3309 1.0971 1.0971 1.4374 1.4374 2.3270 2.3270 2.7848 2.7848 3.1493 3.1493 3.8148 3.8148 6.1983 6.1983 7.5333 7.5333 8.0920 8.0920 9.9360 9.9360 k = 0.0870 0.1506 0.3385 ( 4578 PWs) bands (ev): -13.2504 -13.2504 -13.2452 -13.2452 -10.7705 -10.7705 -10.7198 -10.7198 -10.6874 -10.6874 -8.8803 -8.8803 -7.6004 -7.6004 -2.2635 -2.2635 1.1605 1.1605 1.4865 1.4865 2.3507 2.3507 2.7711 2.7711 3.1408 3.1408 3.7848 3.7848 6.1320 6.1320 7.4512 7.4512 8.0258 8.0258 9.9733 9.9733 k = 0.0797 0.1381 0.3385 ( 4578 PWs) bands (ev): -13.2498 -13.2498 -13.2453 -13.2453 -10.7689 -10.7689 -10.7187 -10.7187 -10.6883 -10.6883 -8.9011 -8.9011 -7.6107 -7.6107 -2.1994 -2.1994 1.2191 1.2191 1.5395 1.5395 2.3758 2.3758 2.7569 2.7569 3.1308 3.1308 3.7518 3.7518 6.0673 6.0673 7.3743 7.3743 7.9656 7.9656 10.0155 10.0155 k = 0.0725 0.1255 0.3385 ( 4574 PWs) bands (ev): -13.2493 -13.2493 -13.2455 -13.2455 -10.7675 -10.7675 -10.7176 -10.7176 -10.6892 -10.6892 -8.9202 -8.9202 -7.6206 -7.6206 -2.1393 -2.1393 1.2720 1.2720 1.5963 1.5963 2.4031 2.4031 2.7421 2.7421 3.1190 3.1190 3.7158 3.7158 6.0047 6.0047 7.3033 7.3033 7.9119 7.9119 10.0623 10.0623 k = 0.0652 0.1130 0.3385 ( 4574 PWs) bands (ev): -13.2488 -13.2488 -13.2457 -13.2457 -10.7663 -10.7663 -10.7165 -10.7165 -10.6900 -10.6900 -8.9375 -8.9375 -7.6298 -7.6298 -2.0834 -2.0834 1.3188 1.3188 1.6563 1.6563 2.4330 2.4330 2.7267 2.7267 3.1049 3.1049 3.6772 3.6772 5.9448 5.9448 7.2385 7.2385 7.8647 7.8647 10.1132 10.1132 k = 0.0580 0.1004 0.3385 ( 4578 PWs) bands (ev): -13.2484 -13.2484 -13.2458 -13.2458 -10.7653 -10.7653 -10.7155 -10.7155 -10.6907 -10.6907 -8.9531 -8.9531 -7.6383 -7.6383 -2.0322 -2.0322 1.3596 1.3596 1.7182 1.7182 2.4658 2.4658 2.7107 2.7107 3.0885 3.0885 3.6364 3.6364 5.8884 5.8884 7.1802 7.1802 7.8240 7.8240 10.1675 10.1675 k = 0.0507 0.0879 0.3385 ( 4574 PWs) bands (ev): -13.2480 -13.2480 -13.2460 -13.2460 -10.7644 -10.7644 -10.7145 -10.7145 -10.6914 -10.6914 -8.9668 -8.9668 -7.6461 -7.6461 -1.9861 -1.9861 1.3947 1.3947 1.7805 1.7805 2.5014 2.5014 2.6944 2.6944 3.0695 3.0695 3.5944 3.5944 5.8361 5.8361 7.1289 7.1289 7.7895 7.7895 10.2247 10.2247 k = 0.0435 0.0753 0.3385 ( 4574 PWs) bands (ev): -13.2476 -13.2476 -13.2461 -13.2461 -10.7638 -10.7638 -10.7136 -10.7136 -10.6919 -10.6919 -8.9787 -8.9787 -7.6530 -7.6530 -1.9454 -1.9454 1.4245 1.4245 1.8414 1.8414 2.5386 2.5386 2.6790 2.6790 3.0478 3.0478 3.5522 3.5522 5.7889 5.7889 7.0845 7.0845 7.7610 7.7610 10.2835 10.2835 k = 0.0362 0.0628 0.3385 ( 4570 PWs) bands (ev): -13.2473 -13.2473 -13.2462 -13.2462 -10.7632 -10.7632 -10.7127 -10.7127 -10.6924 -10.6924 -8.9888 -8.9888 -7.6589 -7.6589 -1.9104 -1.9104 1.4492 1.4492 1.8993 1.8993 2.5733 2.5733 2.6685 2.6685 3.0233 3.0233 3.5114 3.5114 5.7473 5.7473 7.0471 7.0471 7.7379 7.7379 10.3426 10.3426 k = 0.0290 0.0502 0.3385 ( 4566 PWs) bands (ev): -13.2471 -13.2471 -13.2462 -13.2462 -10.7628 -10.7628 -10.7120 -10.7120 -10.6927 -10.6927 -8.9971 -8.9971 -7.6639 -7.6639 -1.8814 -1.8814 1.4693 1.4693 1.9520 1.9520 2.5927 2.5927 2.6757 2.6757 2.9957 2.9957 3.4736 3.4736 5.7122 5.7122 7.0168 7.0168 7.7198 7.7198 10.3998 10.3998 k = 0.0217 0.0377 0.3385 ( 4562 PWs) bands (ev): -13.2470 -13.2470 -13.2462 -13.2462 -10.7625 -10.7625 -10.7114 -10.7114 -10.6930 -10.6930 -9.0035 -9.0035 -7.6678 -7.6678 -1.8586 -1.8586 1.4847 1.4847 1.9975 1.9975 2.5899 2.5899 2.7077 2.7077 2.9649 2.9649 3.4410 3.4410 5.6841 5.6841 6.9933 6.9933 7.7063 7.7063 10.4523 10.4523 k = 0.0145 0.0251 0.3385 ( 4566 PWs) bands (ev): -13.2469 -13.2469 -13.2462 -13.2462 -10.7623 -10.7623 -10.7110 -10.7110 -10.6932 -10.6932 -9.0081 -9.0081 -7.6706 -7.6706 -1.8422 -1.8422 1.4957 1.4957 2.0332 2.0332 2.5791 2.5791 2.7504 2.7504 2.9307 2.9307 3.4157 3.4157 5.6637 5.6637 6.9766 6.9766 7.6970 7.6970 10.4958 10.4958 k = 0.0072 0.0126 0.3385 ( 4558 PWs) bands (ev): -13.2469 -13.2469 -13.2462 -13.2462 -10.7622 -10.7622 -10.7108 -10.7108 -10.6933 -10.6933 -9.0108 -9.0108 -7.6723 -7.6723 -1.8323 -1.8323 1.5022 1.5022 2.0561 2.0561 2.5700 2.5700 2.7938 2.7938 2.8945 2.8945 3.3997 3.3997 5.6513 5.6513 6.9667 6.9667 7.6915 7.6915 10.5253 10.5253 k = 0.0000 0.0000 0.3385 ( 4552 PWs) bands (ev): -13.2469 -13.2469 -13.2462 -13.2462 -10.7622 -10.7622 -10.7107 -10.7107 -10.6934 -10.6934 -9.0118 -9.0118 -7.6728 -7.6728 -1.8290 -1.8290 1.5044 1.5044 2.0641 2.0641 2.5666 2.5666 2.8211 2.8211 2.8697 2.8697 3.3941 3.3941 5.6471 5.6471 6.9634 6.9634 7.6897 7.6897 10.5359 10.5359 k = 0.5000 0.2887 0.3385 ( 4516 PWs) bands (ev): -13.2669 -13.2669 -13.2396 -13.2396 -10.8371 -10.8371 -10.7198 -10.7198 -10.6640 -10.6640 -8.0582 -8.0582 -7.5384 -7.5384 -3.8210 -3.8210 0.0642 0.0642 0.6312 0.6312 2.3930 2.3930 2.4114 2.4114 3.1370 3.1370 4.1717 4.1717 7.1697 7.1697 9.1729 9.1729 9.8308 9.8308 10.3625 10.3625 k = 0.5000 0.2887 0.3244 ( 4510 PWs) bands (ev): -13.2669 -13.2669 -13.2396 -13.2396 -10.8371 -10.8371 -10.7198 -10.7198 -10.6640 -10.6640 -8.0582 -8.0582 -7.5383 -7.5383 -3.8209 -3.8209 0.0648 0.0648 0.6310 0.6310 2.3842 2.3842 2.4196 2.4196 3.1381 3.1381 4.1701 4.1701 7.1688 7.1688 9.1728 9.1728 9.8321 9.8321 10.3638 10.3638 k = 0.5000 0.2887 0.3103 ( 4518 PWs) bands (ev): -13.2669 -13.2669 -13.2396 -13.2396 -10.8371 -10.8371 -10.7198 -10.7198 -10.6640 -10.6640 -8.0585 -8.0585 -7.5382 -7.5382 -3.8207 -3.8207 0.0664 0.0664 0.6304 0.6304 2.3694 2.3694 2.4325 2.4325 3.1414 3.1414 4.1653 4.1653 7.1663 7.1663 9.1724 9.1724 9.8362 9.8362 10.3676 10.3676 k = 0.5000 0.2887 0.2962 ( 4518 PWs) bands (ev): -13.2669 -13.2669 -13.2396 -13.2396 -10.8370 -10.8370 -10.7198 -10.7198 -10.6640 -10.6640 -8.0588 -8.0588 -7.5379 -7.5379 -3.8204 -3.8204 0.0691 0.0691 0.6295 0.6295 2.3534 2.3534 2.4455 2.4455 3.1467 3.1467 4.1576 4.1576 7.1621 7.1621 9.1716 9.1716 9.8431 9.8431 10.3735 10.3735 k = 0.5000 0.2887 0.2821 ( 4530 PWs) bands (ev): -13.2669 -13.2669 -13.2396 -13.2396 -10.8370 -10.8370 -10.7198 -10.7198 -10.6640 -10.6640 -8.0593 -8.0593 -7.5376 -7.5376 -3.8200 -3.8200 0.0728 0.0728 0.6282 0.6282 2.3368 2.3368 2.4579 2.4579 3.1539 3.1539 4.1469 4.1469 7.1564 7.1564 9.1700 9.1700 9.8531 9.8531 10.3810 10.3810 k = 0.5000 0.2887 0.2680 ( 4540 PWs) bands (ev): -13.2669 -13.2669 -13.2396 -13.2396 -10.8370 -10.8370 -10.7198 -10.7198 -10.6640 -10.6640 -8.0599 -8.0599 -7.5372 -7.5372 -3.8194 -3.8194 0.0775 0.0775 0.6267 0.6267 2.3199 2.3199 2.4695 2.4695 3.1629 3.1629 4.1336 4.1336 7.1493 7.1493 9.1676 9.1676 9.8664 9.8664 10.3895 10.3895 k = 0.5000 0.2887 0.2539 ( 4536 PWs) bands (ev): -13.2669 -13.2669 -13.2396 -13.2396 -10.8370 -10.8370 -10.7198 -10.7198 -10.6640 -10.6640 -8.0606 -8.0606 -7.5367 -7.5367 -3.8187 -3.8187 0.0831 0.0831 0.6248 0.6248 2.3030 2.3030 2.4804 2.4804 3.1733 3.1733 4.1181 4.1181 7.1411 7.1411 9.1639 9.1639 9.8828 9.8828 10.3982 10.3982 k = 0.5000 0.2887 0.2398 ( 4538 PWs) bands (ev): -13.2669 -13.2669 -13.2396 -13.2396 -10.8370 -10.8370 -10.7198 -10.7198 -10.6640 -10.6640 -8.0614 -8.0614 -7.5361 -7.5361 -3.8180 -3.8180 0.0895 0.0895 0.6227 0.6227 2.2861 2.2861 2.4905 2.4905 3.1850 3.1850 4.1005 4.1005 7.1318 7.1318 9.1588 9.1588 9.9024 9.9024 10.4065 10.4065 k = 0.5000 0.2887 0.2257 ( 4530 PWs) bands (ev): -13.2669 -13.2669 -13.2396 -13.2396 -10.8370 -10.8370 -10.7198 -10.7198 -10.6640 -10.6640 -8.0623 -8.0623 -7.5355 -7.5355 -3.8171 -3.8171 0.0966 0.0966 0.6204 0.6204 2.2694 2.2694 2.4998 2.4998 3.1976 3.1976 4.0814 4.0814 7.1218 7.1218 9.1523 9.1523 9.9245 9.9245 10.4141 10.4141 k = 0.5000 0.2887 0.2116 ( 4532 PWs) bands (ev): -13.2669 -13.2669 -13.2396 -13.2396 -10.8369 -10.8369 -10.7198 -10.7198 -10.6640 -10.6640 -8.0633 -8.0633 -7.5348 -7.5348 -3.8162 -3.8162 0.1042 0.1042 0.6179 0.6179 2.2531 2.2531 2.5083 2.5083 3.2109 3.2109 4.0611 4.0611 7.1113 7.1113 9.1444 9.1444 9.9482 9.9482 10.4209 10.4209 k = 0.5000 0.2887 0.1975 ( 4536 PWs) bands (ev): -13.2669 -13.2669 -13.2396 -13.2396 -10.8369 -10.8369 -10.7198 -10.7198 -10.6640 -10.6640 -8.0643 -8.0643 -7.5341 -7.5341 -3.8152 -3.8152 0.1124 0.1124 0.6154 0.6154 2.2372 2.2372 2.5160 2.5160 3.2246 3.2246 4.0401 4.0401 7.1004 7.1004 9.1353 9.1353 9.9724 9.9724 10.4275 10.4275 k = 0.5000 0.2887 0.1834 ( 4532 PWs) bands (ev): -13.2669 -13.2669 -13.2396 -13.2396 -10.8369 -10.8369 -10.7198 -10.7198 -10.6640 -10.6640 -8.0653 -8.0653 -7.5333 -7.5333 -3.8142 -3.8142 0.1209 0.1209 0.6127 0.6127 2.2220 2.2220 2.5229 2.5229 3.2384 3.2384 4.0187 4.0187 7.0894 7.0894 9.1251 9.1251 9.9952 9.9952 10.4349 10.4349 k = 0.5000 0.2887 0.1692 ( 4536 PWs) bands (ev): -13.2669 -13.2669 -13.2396 -13.2396 -10.8369 -10.8369 -10.7198 -10.7198 -10.6640 -10.6640 -8.0664 -8.0664 -7.5326 -7.5326 -3.8132 -3.8132 0.1296 0.1296 0.6101 0.6101 2.2075 2.2075 2.5289 2.5289 3.2520 3.2520 3.9974 3.9974 7.0786 7.0786 9.1143 9.1143 10.0147 10.0147 10.4448 10.4448 k = 0.5000 0.2887 0.1551 ( 4532 PWs) bands (ev): -13.2669 -13.2669 -13.2396 -13.2396 -10.8368 -10.8368 -10.7198 -10.7198 -10.6640 -10.6640 -8.0674 -8.0674 -7.5319 -7.5319 -3.8122 -3.8122 0.1384 0.1384 0.6076 0.6076 2.1939 2.1939 2.5342 2.5342 3.2653 3.2653 3.9765 3.9765 7.0680 7.0680 9.1030 9.1030 10.0289 10.0289 10.4591 10.4591 k = 0.5000 0.2887 0.1410 ( 4528 PWs) bands (ev): -13.2669 -13.2669 -13.2396 -13.2396 -10.8368 -10.8368 -10.7198 -10.7198 -10.6640 -10.6640 -8.0685 -8.0685 -7.5312 -7.5312 -3.8112 -3.8112 0.1470 0.1470 0.6051 0.6051 2.1812 2.1812 2.5387 2.5387 3.2779 3.2779 3.9566 3.9566 7.0579 7.0579 9.0916 9.0916 10.0366 10.0366 10.4792 10.4792 k = 0.5000 0.2887 0.1269 ( 4516 PWs) bands (ev): -13.2668 -13.2668 -13.2396 -13.2396 -10.8368 -10.8368 -10.7198 -10.7198 -10.6640 -10.6640 -8.0695 -8.0695 -7.5305 -7.5305 -3.8102 -3.8102 0.1554 0.1554 0.6027 0.6027 2.1695 2.1695 2.5425 2.5425 3.2898 3.2898 3.9377 3.9377 7.0484 7.0484 9.0804 9.0804 10.0373 10.0373 10.5057 10.5057 k = 0.5000 0.2887 0.1128 ( 4520 PWs) bands (ev): -13.2668 -13.2668 -13.2396 -13.2396 -10.8368 -10.8368 -10.7198 -10.7198 -10.6640 -10.6640 -8.0704 -8.0704 -7.5298 -7.5298 -3.8093 -3.8093 0.1634 0.1634 0.6006 0.6006 2.1589 2.1589 2.5456 2.5456 3.3006 3.3006 3.9203 3.9203 7.0396 7.0396 9.0697 9.0697 10.0319 10.0319 10.5382 10.5382 k = 0.5000 0.2887 0.0987 ( 4528 PWs) bands (ev): -13.2668 -13.2668 -13.2396 -13.2396 -10.8368 -10.8368 -10.7198 -10.7198 -10.6640 -10.6640 -8.0713 -8.0713 -7.5292 -7.5292 -3.8084 -3.8084 0.1709 0.1709 0.5986 0.5986 2.1495 2.1495 2.5480 2.5480 3.3104 3.3104 3.9046 3.9046 7.0317 7.0317 9.0597 9.0597 10.0220 10.0220 10.5752 10.5752 k = 0.5000 0.2887 0.0846 ( 4534 PWs) bands (ev): -13.2668 -13.2668 -13.2396 -13.2396 -10.8367 -10.8367 -10.7198 -10.7198 -10.6640 -10.6640 -8.0721 -8.0721 -7.5287 -7.5287 -3.8076 -3.8076 0.1776 0.1776 0.5968 0.5968 2.1412 2.1412 2.5499 2.5499 3.3190 3.3190 3.8908 3.8908 7.0247 7.0247 9.0507 9.0507 10.0095 10.0095 10.6150 10.6150 k = 0.5000 0.2887 0.0705 ( 4538 PWs) bands (ev): -13.2668 -13.2668 -13.2396 -13.2396 -10.8367 -10.8367 -10.7198 -10.7198 -10.6640 -10.6640 -8.0727 -8.0727 -7.5282 -7.5282 -3.8070 -3.8070 0.1836 0.1836 0.5954 0.5954 2.1342 2.1342 2.5513 2.5513 3.3263 3.3263 3.8789 3.8789 7.0188 7.0188 9.0428 9.0428 9.9960 9.9960 10.6558 10.6558 k = 0.5000 0.2887 0.0564 ( 4536 PWs) bands (ev): -13.2668 -13.2668 -13.2396 -13.2396 -10.8367 -10.8367 -10.7198 -10.7198 -10.6640 -10.6640 -8.0733 -8.0733 -7.5278 -7.5278 -3.8064 -3.8064 0.1886 0.1886 0.5941 0.5941 2.1284 2.1284 2.5523 2.5523 3.3323 3.3323 3.8692 3.8692 7.0138 7.0138 9.0362 9.0362 9.9831 9.9831 10.6955 10.6955 k = 0.5000 0.2887 0.0423 ( 4524 PWs) bands (ev): -13.2668 -13.2668 -13.2396 -13.2396 -10.8367 -10.8367 -10.7198 -10.7198 -10.6640 -10.6640 -8.0738 -8.0738 -7.5275 -7.5275 -3.8059 -3.8059 0.1926 0.1926 0.5931 0.5931 2.1239 2.1239 2.5530 2.5530 3.3370 3.3370 3.8615 3.8615 7.0099 7.0099 9.0310 9.0310 9.9718 9.9718 10.7318 10.7318 k = 0.5000 0.2887 0.0282 ( 4522 PWs) bands (ev): -13.2668 -13.2668 -13.2396 -13.2396 -10.8367 -10.8367 -10.7198 -10.7198 -10.6640 -10.6640 -8.0741 -8.0741 -7.5273 -7.5273 -3.8056 -3.8056 0.1955 0.1955 0.5924 0.5924 2.1207 2.1207 2.5535 2.5535 3.3403 3.3403 3.8561 3.8561 7.0071 7.0071 9.0272 9.0272 9.9632 9.9632 10.7618 10.7618 k = 0.5000 0.2887 0.0141 ( 4510 PWs) bands (ev): -13.2668 -13.2668 -13.2396 -13.2396 -10.8367 -10.8367 -10.7198 -10.7198 -10.6640 -10.6640 -8.0743 -8.0743 -7.5271 -7.5271 -3.8054 -3.8054 0.1973 0.1973 0.5920 0.5920 2.1187 2.1187 2.5537 2.5537 3.3423 3.3423 3.8528 3.8528 7.0054 7.0054 9.0249 9.0249 9.9578 9.9578 10.7820 10.7820 k = 0.5000 0.2887-0.0000 ( 4514 PWs) bands (ev): -13.2668 -13.2668 -13.2396 -13.2396 -10.8367 -10.8367 -10.7198 -10.7198 -10.6640 -10.6640 -8.0744 -8.0744 -7.5271 -7.5271 -3.8053 -3.8053 0.1979 0.1979 0.5919 0.5919 2.1181 2.1181 2.5538 2.5538 3.3430 3.3430 3.8517 3.8517 7.0049 7.0049 9.0241 9.0241 9.9560 9.9560 10.7892 10.7892 k = 0.3333 0.5774-0.0000 ( 4572 PWs) bands (ev): -13.2549 -13.2549 -13.2530 -13.2530 -10.8006 -10.8006 -10.7711 -10.7711 -10.6656 -10.6656 -7.6964 -7.6964 -7.6957 -7.6957 -4.1350 -4.1350 0.3983 0.3983 0.4744 0.4744 1.2742 1.2742 2.9355 2.9355 3.1075 3.1075 4.3399 4.3399 8.2924 8.2924 9.4755 9.4755 9.6431 9.6431 9.6963 9.6963 k = 0.3333 0.5774 0.0141 ( 4566 PWs) bands (ev): -13.2549 -13.2549 -13.2530 -13.2530 -10.8006 -10.8006 -10.7711 -10.7711 -10.6656 -10.6656 -7.6964 -7.6964 -7.6957 -7.6957 -4.1350 -4.1350 0.3977 0.3977 0.4737 0.4737 1.2737 1.2737 2.9369 2.9369 3.1090 3.1090 4.3408 4.3408 8.2912 8.2912 9.4744 9.4744 9.6459 9.6459 9.6936 9.6936 k = 0.3333 0.5774 0.0282 ( 4566 PWs) bands (ev): -13.2549 -13.2549 -13.2530 -13.2530 -10.8006 -10.8006 -10.7711 -10.7711 -10.6656 -10.6656 -7.6963 -7.6963 -7.6957 -7.6957 -4.1349 -4.1349 0.3957 0.3957 0.4717 0.4717 1.2721 1.2721 2.9411 2.9411 3.1136 3.1136 4.3435 4.3435 8.2874 8.2874 9.4710 9.4710 9.6543 9.6543 9.6856 9.6856 k = 0.3333 0.5774 0.0423 ( 4563 PWs) bands (ev): -13.2549 -13.2549 -13.2530 -13.2530 -10.8006 -10.8006 -10.7711 -10.7711 -10.6656 -10.6656 -7.6963 -7.6963 -7.6956 -7.6956 -4.1347 -4.1347 0.3924 0.3924 0.4683 0.4683 1.2694 1.2694 2.9481 2.9481 3.1210 3.1210 4.3478 4.3478 8.2811 8.2811 9.4655 9.4655 9.6682 9.6682 9.6724 9.6724 k = 0.3333 0.5774 0.0564 ( 4554 PWs) bands (ev): -13.2549 -13.2549 -13.2530 -13.2530 -10.8006 -10.8006 -10.7711 -10.7711 -10.6656 -10.6656 -7.6962 -7.6962 -7.6955 -7.6955 -4.1344 -4.1344 0.3880 0.3880 0.4637 0.4637 1.2657 1.2657 2.9576 2.9576 3.1313 3.1313 4.3538 4.3538 8.2725 8.2725 9.4580 9.4580 9.6543 9.6543 9.6877 9.6877 k = 0.3333 0.5774 0.0705 ( 4557 PWs) bands (ev): -13.2549 -13.2549 -13.2530 -13.2530 -10.8006 -10.8006 -10.7712 -10.7712 -10.6656 -10.6656 -7.6961 -7.6961 -7.6954 -7.6954 -4.1340 -4.1340 0.3824 0.3824 0.4580 0.4580 1.2610 1.2610 2.9696 2.9696 3.1442 3.1442 4.3613 4.3613 8.2615 8.2615 9.4487 9.4487 9.6319 9.6319 9.7127 9.7127 k = 0.3333 0.5774 0.0846 ( 4557 PWs) bands (ev): -13.2549 -13.2549 -13.2530 -13.2530 -10.8006 -10.8006 -10.7712 -10.7712 -10.6656 -10.6656 -7.6960 -7.6960 -7.6953 -7.6953 -4.1336 -4.1336 0.3759 0.3759 0.4512 0.4512 1.2556 1.2556 2.9838 2.9838 3.1595 3.1595 4.3702 4.3702 8.2484 8.2484 9.4378 9.4378 9.6056 9.6056 9.7431 9.7431 k = 0.3333 0.5774 0.0987 ( 4563 PWs) bands (ev): -13.2549 -13.2549 -13.2530 -13.2530 -10.8006 -10.8006 -10.7712 -10.7712 -10.6656 -10.6656 -7.6958 -7.6958 -7.6951 -7.6951 -4.1332 -4.1332 0.3685 0.3685 0.4436 0.4436 1.2494 1.2494 3.0000 3.0000 3.1770 3.1770 4.3803 4.3803 8.2332 8.2332 9.4256 9.4256 9.5760 9.5760 9.7791 9.7791 k = 0.3333 0.5774 0.1128 ( 4542 PWs) bands (ev): -13.2549 -13.2549 -13.2530 -13.2530 -10.8006 -10.8006 -10.7712 -10.7712 -10.6655 -10.6655 -7.6956 -7.6956 -7.6949 -7.6949 -4.1326 -4.1326 0.3604 0.3604 0.4353 0.4353 1.2425 1.2425 3.0178 3.0178 3.1962 3.1962 4.3915 4.3915 8.2162 8.2162 9.4123 9.4123 9.5437 9.5437 9.8205 9.8205 k = 0.3333 0.5774 0.1269 ( 4542 PWs) bands (ev): -13.2549 -13.2549 -13.2530 -13.2530 -10.8006 -10.8006 -10.7712 -10.7712 -10.6655 -10.6655 -7.6955 -7.6955 -7.6947 -7.6947 -4.1321 -4.1321 0.3518 0.3518 0.4263 0.4263 1.2352 1.2352 3.0371 3.0371 3.2170 3.2170 4.4036 4.4036 8.1976 8.1976 9.3982 9.3982 9.5094 9.5094 9.8675 9.8675 k = 0.3333 0.5774 0.1410 ( 4536 PWs) bands (ev): -13.2549 -13.2549 -13.2530 -13.2530 -10.8006 -10.8006 -10.7712 -10.7712 -10.6655 -10.6655 -7.6953 -7.6953 -7.6945 -7.6945 -4.1315 -4.1315 0.3428 0.3428 0.4170 0.4170 1.2275 1.2275 3.0574 3.0574 3.2390 3.2390 4.4163 4.4163 8.1777 8.1777 9.3836 9.3836 9.4735 9.4735 9.9199 9.9199 k = 0.3333 0.5774 0.1551 ( 4548 PWs) bands (ev): -13.2549 -13.2549 -13.2530 -13.2530 -10.8006 -10.8006 -10.7712 -10.7712 -10.6655 -10.6655 -7.6951 -7.6951 -7.6943 -7.6943 -4.1308 -4.1308 0.3335 0.3335 0.4075 0.4075 1.2196 1.2196 3.0785 3.0785 3.2618 3.2618 4.4294 4.4294 8.1567 8.1567 9.3687 9.3687 9.4369 9.4369 9.9779 9.9779 k = 0.3333 0.5774 0.1692 ( 4548 PWs) bands (ev): -13.2549 -13.2549 -13.2530 -13.2530 -10.8006 -10.8006 -10.7713 -10.7713 -10.6655 -10.6655 -7.6949 -7.6949 -7.6941 -7.6941 -4.1302 -4.1302 0.3242 0.3242 0.3980 0.3980 1.2116 1.2116 3.0998 3.0998 3.2849 3.2849 4.4428 4.4428 8.1351 8.1351 9.3538 9.3538 9.4001 9.4001 10.0413 10.0413 k = 0.3333 0.5774 0.1834 ( 4554 PWs) bands (ev): -13.2549 -13.2549 -13.2531 -13.2531 -10.8006 -10.8006 -10.7713 -10.7713 -10.6655 -10.6655 -7.6947 -7.6947 -7.6939 -7.6939 -4.1296 -4.1296 0.3150 0.3150 0.3885 0.3885 1.2036 1.2036 3.1212 3.1212 3.3081 3.3081 4.4562 4.4562 8.1131 8.1131 9.3392 9.3392 9.3637 9.3637 10.1102 10.1102 k = 0.3333 0.5774 0.1975 ( 4554 PWs) bands (ev): -13.2549 -13.2549 -13.2531 -13.2531 -10.8007 -10.8007 -10.7713 -10.7713 -10.6655 -10.6655 -7.6945 -7.6945 -7.6937 -7.6937 -4.1289 -4.1289 0.3061 0.3061 0.3793 0.3793 1.1959 1.1959 3.1423 3.1423 3.3309 3.3309 4.4693 4.4693 8.0912 8.0912 9.3250 9.3250 9.3283 9.3283 10.1845 10.1845 k = 0.3333 0.5774 0.2116 ( 4548 PWs) bands (ev): -13.2550 -13.2550 -13.2531 -13.2531 -10.8007 -10.8007 -10.7713 -10.7713 -10.6655 -10.6655 -7.6943 -7.6943 -7.6935 -7.6935 -4.1283 -4.1283 0.2976 0.2976 0.3705 0.3705 1.1884 1.1884 3.1626 3.1626 3.3529 3.3529 4.4821 4.4821 8.0697 8.0697 9.2944 9.2944 9.3116 9.3116 10.2642 10.2642 k = 0.3333 0.5774 0.2257 ( 4545 PWs) bands (ev): -13.2549 -13.2549 -13.2531 -13.2531 -10.8007 -10.8007 -10.7713 -10.7713 -10.6655 -10.6655 -7.6942 -7.6942 -7.6933 -7.6933 -4.1278 -4.1278 0.2896 0.2896 0.3623 0.3623 1.1814 1.1814 3.1818 3.1818 3.3739 3.3739 4.4941 4.4941 8.0491 8.0491 9.2626 9.2626 9.2992 9.2992 10.3493 10.3493 k = 0.3333 0.5774 0.2398 ( 4527 PWs) bands (ev): -13.2549 -13.2549 -13.2531 -13.2531 -10.8007 -10.8007 -10.7713 -10.7713 -10.6655 -10.6655 -7.6940 -7.6940 -7.6931 -7.6931 -4.1272 -4.1272 0.2822 0.2822 0.3547 0.3547 1.1749 1.1749 3.1996 3.1996 3.3933 3.3933 4.5053 4.5053 8.0297 8.0297 9.2333 9.2333 9.2878 9.2878 10.4397 10.4397 k = 0.3333 0.5774 0.2539 ( 4533 PWs) bands (ev): -13.2549 -13.2549 -13.2531 -13.2531 -10.8007 -10.8007 -10.7713 -10.7713 -10.6655 -10.6655 -7.6938 -7.6938 -7.6930 -7.6930 -4.1268 -4.1268 0.2756 0.2756 0.3479 0.3479 1.1691 1.1691 3.2158 3.2158 3.4108 3.4108 4.5154 4.5154 8.0120 8.0120 9.2070 9.2070 9.2776 9.2776 10.5352 10.5352 k = 0.3333 0.5774 0.2680 ( 4542 PWs) bands (ev): -13.2550 -13.2550 -13.2531 -13.2531 -10.8007 -10.8007 -10.7714 -10.7714 -10.6655 -10.6655 -7.6937 -7.6937 -7.6928 -7.6928 -4.1263 -4.1263 0.2699 0.2699 0.3420 0.3420 1.1640 1.1640 3.2300 3.2300 3.4263 3.4263 4.5243 4.5243 7.9963 7.9963 9.1840 9.1840 9.2688 9.2688 10.6359 10.6359 k = 0.3333 0.5774 0.2821 ( 4533 PWs) bands (ev): -13.2550 -13.2550 -13.2531 -13.2531 -10.8007 -10.8007 -10.7714 -10.7714 -10.6655 -10.6655 -7.6936 -7.6936 -7.6927 -7.6927 -4.1260 -4.1260 0.2651 0.2651 0.3371 0.3371 1.1597 1.1597 3.2419 3.2419 3.4393 3.4393 4.5318 4.5318 7.9830 7.9830 9.1648 9.1648 9.2614 9.2614 10.7415 10.7415 k = 0.3333 0.5774 0.2962 ( 4539 PWs) bands (ev): -13.2550 -13.2550 -13.2531 -13.2531 -10.8007 -10.8007 -10.7714 -10.7714 -10.6655 -10.6655 -7.6935 -7.6935 -7.6926 -7.6926 -4.1257 -4.1257 0.2613 0.2613 0.3332 0.3332 1.1563 1.1563 3.2514 3.2514 3.4497 3.4497 4.5377 4.5377 7.9723 7.9723 9.1495 9.1495 9.2556 9.2556 10.8518 10.8518 k = 0.3333 0.5774 0.3103 ( 4542 PWs) bands (ev): -13.2550 -13.2550 -13.2531 -13.2531 -10.8007 -10.8007 -10.7714 -10.7714 -10.6655 -10.6655 -7.6935 -7.6935 -7.6926 -7.6926 -4.1255 -4.1255 0.2585 0.2585 0.3304 0.3304 1.1539 1.1539 3.2583 3.2583 3.4572 3.4572 4.5421 4.5421 7.9645 7.9645 9.1384 9.1384 9.2515 9.2515 10.9662 10.9662 k = 0.3333 0.5774 0.3244 ( 4536 PWs) bands (ev): -13.2550 -13.2550 -13.2531 -13.2531 -10.8007 -10.8007 -10.7714 -10.7714 -10.6655 -10.6655 -7.6934 -7.6934 -7.6925 -7.6925 -4.1254 -4.1254 0.2569 0.2569 0.3286 0.3286 1.1524 1.1524 3.2626 3.2626 3.4618 3.4618 4.5447 4.5447 7.9597 7.9597 9.1317 9.1317 9.2489 9.2489 11.0822 11.0822 k = 0.3333 0.5774 0.3385 ( 4542 PWs) bands (ev): -13.2550 -13.2550 -13.2531 -13.2531 -10.8007 -10.8007 -10.7714 -10.7714 -10.6655 -10.6655 -7.6934 -7.6934 -7.6925 -7.6925 -4.1253 -4.1253 0.2563 0.2563 0.3281 0.3281 1.1519 1.1519 3.2640 3.2640 3.4633 3.4633 4.5456 4.5456 7.9581 7.9581 9.1294 9.1294 9.2481 9.2481 11.1679 11.1679 Writing output data file PbI2.save init_run : 0.40s CPU 0.54s WALL ( 1 calls) electrons : 76.24s CPU 77.58s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 76.24s CPU 77.57s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.05s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 299 calls) cegterg : 70.09s CPU 71.03s WALL ( 406 calls) Called by sum_band: Called by *egterg: h_psi : 40.75s CPU 41.64s WALL ( 6907 calls) s_psi : 2.00s CPU 2.06s WALL ( 6907 calls) g_psi : 0.10s CPU 0.13s WALL ( 6202 calls) cdiaghg : 24.35s CPU 24.55s WALL ( 6501 calls) cegterg:over : 2.53s CPU 2.53s WALL ( 6202 calls) cegterg:upda : 2.13s CPU 2.23s WALL ( 6202 calls) cegterg:last : 1.42s CPU 1.34s WALL ( 1004 calls) cdiaghg:chol : 1.50s CPU 1.37s WALL ( 6501 calls) cdiaghg:inve : 0.64s CPU 0.58s WALL ( 6501 calls) cdiaghg:para : 1.47s CPU 1.51s WALL ( 13002 calls) Called by h_psi: h_psi:vloc : 35.94s CPU 36.72s WALL ( 6907 calls) h_psi:vnl : 4.69s CPU 4.80s WALL ( 6907 calls) add_vuspsi : 2.51s CPU 2.51s WALL ( 6907 calls) General routines calbec : 2.17s CPU 2.28s WALL ( 6907 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 34.08s CPU 34.62s WALL ( 434196 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.13s CPU 0.15s WALL ( 598 calls) Parallel routines fft_scatter : 12.83s CPU 12.74s WALL ( 434219 calls) PWSCF : 1m28.17s CPU 1m38.46s WALL This run was terminated on: 11:20: 4 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=