Program PWSCF v.5.4.0 starts on 10Feb2017 at 20:48:11 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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: ./AgI.save/ 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 band group 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 26 26 8 542 542 88 Max 27 27 9 547 547 92 Sum 955 955 295 19609 19609 3227 bravais-lattice index = 14 lattice parameter (alat) = 8.6908 a.u. unit-cell volume = 465.0212 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 184.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.690850 celldm(2)= 1.000000 celldm(3)= 0.818004 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 0.818004 ) 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 1.222488 ) PseudoPot. # 1 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 PseudoPot. # 2 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 I 7.00 126.90450 I( 1.00) Ag 11.00 107.86820 Ag( 1.00) 12 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) ( -1 0 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 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 1 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 = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -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 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) ( -1 -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. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) ( 1 0 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. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) ( 0 1 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 C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 353 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 2) = ( 0.0125000 0.0072169 -0.0000000), wk = 0.0028329 k( 3) = ( 0.0250000 0.0144338 -0.0000000), wk = 0.0028329 k( 4) = ( 0.0375000 0.0216506 -0.0000000), wk = 0.0028329 k( 5) = ( 0.0500000 0.0288675 -0.0000000), wk = 0.0028329 k( 6) = ( 0.0625000 0.0360844 -0.0000000), wk = 0.0028329 k( 7) = ( 0.0750000 0.0433013 -0.0000000), wk = 0.0028329 k( 8) = ( 0.0875000 0.0505181 -0.0000000), wk = 0.0028329 k( 9) = ( 0.1000000 0.0577350 -0.0000000), wk = 0.0028329 k( 10) = ( 0.1125000 0.0649519 -0.0000000), wk = 0.0028329 k( 11) = ( 0.1250000 0.0721688 -0.0000000), wk = 0.0028329 k( 12) = ( 0.1375000 0.0793857 -0.0000000), wk = 0.0028329 k( 13) = ( 0.1500000 0.0866025 -0.0000000), wk = 0.0028329 k( 14) = ( 0.1625000 0.0938194 -0.0000000), wk = 0.0028329 k( 15) = ( 0.1750000 0.1010363 -0.0000000), wk = 0.0028329 k( 16) = ( 0.1875000 0.1082532 -0.0000000), wk = 0.0028329 k( 17) = ( 0.2000000 0.1154701 -0.0000000), wk = 0.0028329 k( 18) = ( 0.2125000 0.1226869 -0.0000000), wk = 0.0028329 k( 19) = ( 0.2250000 0.1299038 -0.0000000), wk = 0.0028329 k( 20) = ( 0.2375000 0.1371207 -0.0000000), wk = 0.0028329 k( 21) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0028329 k( 22) = ( 0.2625000 0.1515544 -0.0000000), wk = 0.0028329 k( 23) = ( 0.2750000 0.1587713 -0.0000000), wk = 0.0028329 k( 24) = ( 0.2875000 0.1659882 -0.0000000), wk = 0.0028329 k( 25) = ( 0.3000000 0.1732051 -0.0000000), wk = 0.0028329 k( 26) = ( 0.3125000 0.1804220 -0.0000000), wk = 0.0028329 k( 27) = ( 0.3250000 0.1876388 -0.0000000), wk = 0.0028329 k( 28) = ( 0.3375000 0.1948557 -0.0000000), wk = 0.0028329 k( 29) = ( 0.3500000 0.2020726 -0.0000000), wk = 0.0028329 k( 30) = ( 0.3625000 0.2092895 -0.0000000), wk = 0.0028329 k( 31) = ( 0.3750000 0.2165064 -0.0000000), wk = 0.0028329 k( 32) = ( 0.3875000 0.2237232 -0.0000000), wk = 0.0028329 k( 33) = ( 0.4000000 0.2309401 -0.0000000), wk = 0.0028329 k( 34) = ( 0.4125000 0.2381570 -0.0000000), wk = 0.0028329 k( 35) = ( 0.4250000 0.2453739 -0.0000000), wk = 0.0028329 k( 36) = ( 0.4375000 0.2525907 -0.0000000), wk = 0.0028329 k( 37) = ( 0.4500000 0.2598076 -0.0000000), wk = 0.0028329 k( 38) = ( 0.4625000 0.2670245 -0.0000000), wk = 0.0028329 k( 39) = ( 0.4750000 0.2742414 -0.0000000), wk = 0.0028329 k( 40) = ( 0.4875000 0.2814583 -0.0000000), wk = 0.0028329 k( 41) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028329 k( 42) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028329 k( 43) = ( 0.4927536 0.3012262 -0.0000000), wk = 0.0028329 k( 44) = ( 0.4855073 0.3137773 -0.0000000), wk = 0.0028329 k( 45) = ( 0.4782609 0.3263284 -0.0000000), wk = 0.0028329 k( 46) = ( 0.4710145 0.3388795 -0.0000000), wk = 0.0028329 k( 47) = ( 0.4637681 0.3514306 -0.0000000), wk = 0.0028329 k( 48) = ( 0.4565217 0.3639817 -0.0000000), wk = 0.0028329 k( 49) = ( 0.4492754 0.3765328 -0.0000000), wk = 0.0028329 k( 50) = ( 0.4420290 0.3890839 -0.0000000), wk = 0.0028329 k( 51) = ( 0.4347826 0.4016350 -0.0000000), wk = 0.0028329 k( 52) = ( 0.4275362 0.4141861 -0.0000000), wk = 0.0028329 k( 53) = ( 0.4202899 0.4267372 -0.0000000), wk = 0.0028329 k( 54) = ( 0.4130435 0.4392882 -0.0000000), wk = 0.0028329 k( 55) = ( 0.4057971 0.4518393 -0.0000000), wk = 0.0028329 k( 56) = ( 0.3985507 0.4643904 -0.0000000), wk = 0.0028329 k( 57) = ( 0.3913044 0.4769415 -0.0000000), wk = 0.0028329 k( 58) = ( 0.3840580 0.4894926 -0.0000000), wk = 0.0028329 k( 59) = ( 0.3768116 0.5020437 -0.0000000), wk = 0.0028329 k( 60) = ( 0.3695652 0.5145948 -0.0000000), wk = 0.0028329 k( 61) = ( 0.3623188 0.5271459 -0.0000000), wk = 0.0028329 k( 62) = ( 0.3550725 0.5396970 -0.0000000), wk = 0.0028329 k( 63) = ( 0.3478261 0.5522481 -0.0000000), wk = 0.0028329 k( 64) = ( 0.3405797 0.5647992 -0.0000000), wk = 0.0028329 k( 65) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028329 k( 66) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028329 k( 67) = ( 0.3260870 0.5647992 -0.0000000), wk = 0.0028329 k( 68) = ( 0.3188406 0.5522481 -0.0000000), wk = 0.0028329 k( 69) = ( 0.3115942 0.5396970 -0.0000000), wk = 0.0028329 k( 70) = ( 0.3043478 0.5271459 -0.0000000), wk = 0.0028329 k( 71) = ( 0.2971014 0.5145948 -0.0000000), wk = 0.0028329 k( 72) = ( 0.2898551 0.5020437 -0.0000000), wk = 0.0028329 k( 73) = ( 0.2826087 0.4894926 -0.0000000), wk = 0.0028329 k( 74) = ( 0.2753623 0.4769415 -0.0000000), wk = 0.0028329 k( 75) = ( 0.2681159 0.4643904 -0.0000000), wk = 0.0028329 k( 76) = ( 0.2608696 0.4518393 -0.0000000), wk = 0.0028329 k( 77) = ( 0.2536232 0.4392883 -0.0000000), wk = 0.0028329 k( 78) = ( 0.2463768 0.4267372 -0.0000000), wk = 0.0028329 k( 79) = ( 0.2391304 0.4141861 -0.0000000), wk = 0.0028329 k( 80) = ( 0.2318841 0.4016350 -0.0000000), wk = 0.0028329 k( 81) = ( 0.2246377 0.3890839 -0.0000000), wk = 0.0028329 k( 82) = ( 0.2173913 0.3765328 -0.0000000), wk = 0.0028329 k( 83) = ( 0.2101449 0.3639817 -0.0000000), wk = 0.0028329 k( 84) = ( 0.2028986 0.3514306 -0.0000000), wk = 0.0028329 k( 85) = ( 0.1956522 0.3388795 -0.0000000), wk = 0.0028329 k( 86) = ( 0.1884058 0.3263284 -0.0000000), wk = 0.0028329 k( 87) = ( 0.1811594 0.3137773 -0.0000000), wk = 0.0028329 k( 88) = ( 0.1739130 0.3012262 -0.0000000), wk = 0.0028329 k( 89) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0028329 k( 90) = ( 0.1594203 0.2761240 -0.0000000), wk = 0.0028329 k( 91) = ( 0.1521739 0.2635729 -0.0000000), wk = 0.0028329 k( 92) = ( 0.1449275 0.2510219 -0.0000000), wk = 0.0028329 k( 93) = ( 0.1376812 0.2384708 -0.0000000), wk = 0.0028329 k( 94) = ( 0.1304348 0.2259197 -0.0000000), wk = 0.0028329 k( 95) = ( 0.1231884 0.2133686 -0.0000000), wk = 0.0028329 k( 96) = ( 0.1159420 0.2008175 -0.0000000), wk = 0.0028329 k( 97) = ( 0.1086957 0.1882664 -0.0000000), wk = 0.0028329 k( 98) = ( 0.1014493 0.1757153 -0.0000000), wk = 0.0028329 k( 99) = ( 0.0942029 0.1631642 -0.0000000), wk = 0.0028329 k( 100) = ( 0.0869565 0.1506131 -0.0000000), wk = 0.0028329 k( 101) = ( 0.0797101 0.1380620 -0.0000000), wk = 0.0028329 k( 102) = ( 0.0724638 0.1255109 -0.0000000), wk = 0.0028329 k( 103) = ( 0.0652174 0.1129598 -0.0000000), wk = 0.0028329 k( 104) = ( 0.0579710 0.1004087 -0.0000000), wk = 0.0028329 k( 105) = ( 0.0507246 0.0878577 -0.0000000), wk = 0.0028329 k( 106) = ( 0.0434783 0.0753066 -0.0000000), wk = 0.0028329 k( 107) = ( 0.0362319 0.0627555 -0.0000000), wk = 0.0028329 k( 108) = ( 0.0289855 0.0502044 -0.0000000), wk = 0.0028329 k( 109) = ( 0.0217391 0.0376533 -0.0000000), wk = 0.0028329 k( 110) = ( 0.0144928 0.0251022 -0.0000000), wk = 0.0028329 k( 111) = ( 0.0072464 0.0125511 -0.0000000), wk = 0.0028329 k( 112) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 113) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 114) = ( 0.0000000 0.0000000 0.0145534), wk = 0.0028329 k( 115) = ( 0.0000000 0.0000000 0.0291069), wk = 0.0028329 k( 116) = ( 0.0000000 0.0000000 0.0436603), wk = 0.0028329 k( 117) = ( 0.0000000 0.0000000 0.0582137), wk = 0.0028329 k( 118) = ( 0.0000000 0.0000000 0.0727671), wk = 0.0028329 k( 119) = ( 0.0000000 0.0000000 0.0873206), wk = 0.0028329 k( 120) = ( 0.0000000 0.0000000 0.1018740), wk = 0.0028329 k( 121) = ( 0.0000000 0.0000000 0.1164274), wk = 0.0028329 k( 122) = ( 0.0000000 0.0000000 0.1309809), wk = 0.0028329 k( 123) = ( 0.0000000 0.0000000 0.1455343), wk = 0.0028329 k( 124) = ( 0.0000000 0.0000000 0.1600877), wk = 0.0028329 k( 125) = ( 0.0000000 0.0000000 0.1746411), wk = 0.0028329 k( 126) = ( 0.0000000 0.0000000 0.1891946), wk = 0.0028329 k( 127) = ( 0.0000000 0.0000000 0.2037480), wk = 0.0028329 k( 128) = ( 0.0000000 0.0000000 0.2183014), wk = 0.0028329 k( 129) = ( 0.0000000 0.0000000 0.2328549), wk = 0.0028329 k( 130) = ( 0.0000000 0.0000000 0.2474083), wk = 0.0028329 k( 131) = ( 0.0000000 0.0000000 0.2619617), wk = 0.0028329 k( 132) = ( 0.0000000 0.0000000 0.2765152), wk = 0.0028329 k( 133) = ( 0.0000000 0.0000000 0.2910686), wk = 0.0028329 k( 134) = ( 0.0000000 0.0000000 0.3056220), wk = 0.0028329 k( 135) = ( 0.0000000 0.0000000 0.3201754), wk = 0.0028329 k( 136) = ( 0.0000000 0.0000000 0.3347289), wk = 0.0028329 k( 137) = ( 0.0000000 0.0000000 0.3492823), wk = 0.0028329 k( 138) = ( 0.0000000 0.0000000 0.3638357), wk = 0.0028329 k( 139) = ( 0.0000000 0.0000000 0.3783892), wk = 0.0028329 k( 140) = ( 0.0000000 0.0000000 0.3929426), wk = 0.0028329 k( 141) = ( 0.0000000 0.0000000 0.4074960), wk = 0.0028329 k( 142) = ( 0.0000000 0.0000000 0.4220494), wk = 0.0028329 k( 143) = ( 0.0000000 0.0000000 0.4366029), wk = 0.0028329 k( 144) = ( 0.0000000 0.0000000 0.4511563), wk = 0.0028329 k( 145) = ( 0.0000000 0.0000000 0.4657097), wk = 0.0028329 k( 146) = ( 0.0000000 0.0000000 0.4802632), wk = 0.0028329 k( 147) = ( 0.0000000 0.0000000 0.4948166), wk = 0.0028329 k( 148) = ( 0.0000000 0.0000000 0.5093700), wk = 0.0028329 k( 149) = ( 0.0000000 0.0000000 0.5239234), wk = 0.0028329 k( 150) = ( 0.0000000 0.0000000 0.5384769), wk = 0.0028329 k( 151) = ( 0.0000000 0.0000000 0.5530303), wk = 0.0028329 k( 152) = ( 0.0000000 0.0000000 0.5675837), wk = 0.0028329 k( 153) = ( 0.0000000 0.0000000 0.5821372), wk = 0.0028329 k( 154) = ( 0.0000000 0.0000000 0.5966906), wk = 0.0028329 k( 155) = ( 0.0000000 0.0000000 0.6112440), wk = 0.0028329 k( 156) = ( 0.0000000 0.0000000 0.6112440), wk = 0.0028329 k( 157) = ( 0.0125000 0.0072169 0.6112440), wk = 0.0028329 k( 158) = ( 0.0250000 0.0144338 0.6112440), wk = 0.0028329 k( 159) = ( 0.0375000 0.0216506 0.6112440), wk = 0.0028329 k( 160) = ( 0.0500000 0.0288675 0.6112440), wk = 0.0028329 k( 161) = ( 0.0625000 0.0360844 0.6112440), wk = 0.0028329 k( 162) = ( 0.0750000 0.0433013 0.6112440), wk = 0.0028329 k( 163) = ( 0.0875000 0.0505181 0.6112440), wk = 0.0028329 k( 164) = ( 0.1000000 0.0577350 0.6112440), wk = 0.0028329 k( 165) = ( 0.1125000 0.0649519 0.6112440), wk = 0.0028329 k( 166) = ( 0.1250000 0.0721688 0.6112440), wk = 0.0028329 k( 167) = ( 0.1375000 0.0793857 0.6112440), wk = 0.0028329 k( 168) = ( 0.1500000 0.0866025 0.6112440), wk = 0.0028329 k( 169) = ( 0.1625000 0.0938194 0.6112440), wk = 0.0028329 k( 170) = ( 0.1750000 0.1010363 0.6112440), wk = 0.0028329 k( 171) = ( 0.1875000 0.1082532 0.6112440), wk = 0.0028329 k( 172) = ( 0.2000000 0.1154701 0.6112440), wk = 0.0028329 k( 173) = ( 0.2125000 0.1226869 0.6112440), wk = 0.0028329 k( 174) = ( 0.2250000 0.1299038 0.6112440), wk = 0.0028329 k( 175) = ( 0.2375000 0.1371207 0.6112440), wk = 0.0028329 k( 176) = ( 0.2500000 0.1443376 0.6112440), wk = 0.0028329 k( 177) = ( 0.2625000 0.1515544 0.6112440), wk = 0.0028329 k( 178) = ( 0.2750000 0.1587713 0.6112440), wk = 0.0028329 k( 179) = ( 0.2875000 0.1659882 0.6112440), wk = 0.0028329 k( 180) = ( 0.3000000 0.1732051 0.6112440), wk = 0.0028329 k( 181) = ( 0.3125000 0.1804220 0.6112440), wk = 0.0028329 k( 182) = ( 0.3250000 0.1876388 0.6112440), wk = 0.0028329 k( 183) = ( 0.3375000 0.1948557 0.6112440), wk = 0.0028329 k( 184) = ( 0.3500000 0.2020726 0.6112440), wk = 0.0028329 k( 185) = ( 0.3625000 0.2092895 0.6112440), wk = 0.0028329 k( 186) = ( 0.3750000 0.2165064 0.6112440), wk = 0.0028329 k( 187) = ( 0.3875000 0.2237232 0.6112440), wk = 0.0028329 k( 188) = ( 0.4000000 0.2309401 0.6112440), wk = 0.0028329 k( 189) = ( 0.4125000 0.2381570 0.6112440), wk = 0.0028329 k( 190) = ( 0.4250000 0.2453739 0.6112440), wk = 0.0028329 k( 191) = ( 0.4375000 0.2525907 0.6112440), wk = 0.0028329 k( 192) = ( 0.4500000 0.2598076 0.6112440), wk = 0.0028329 k( 193) = ( 0.4625000 0.2670245 0.6112440), wk = 0.0028329 k( 194) = ( 0.4750000 0.2742414 0.6112440), wk = 0.0028329 k( 195) = ( 0.4875000 0.2814583 0.6112440), wk = 0.0028329 k( 196) = ( 0.5000000 0.2886751 0.6112440), wk = 0.0028329 k( 197) = ( 0.5000000 0.2886751 0.6112440), wk = 0.0028329 k( 198) = ( 0.4927536 0.3012262 0.6112440), wk = 0.0028329 k( 199) = ( 0.4855073 0.3137773 0.6112440), wk = 0.0028329 k( 200) = ( 0.4782609 0.3263284 0.6112440), wk = 0.0028329 k( 201) = ( 0.4710145 0.3388795 0.6112440), wk = 0.0028329 k( 202) = ( 0.4637681 0.3514306 0.6112440), wk = 0.0028329 k( 203) = ( 0.4565217 0.3639817 0.6112440), wk = 0.0028329 k( 204) = ( 0.4492754 0.3765328 0.6112440), wk = 0.0028329 k( 205) = ( 0.4420290 0.3890839 0.6112440), wk = 0.0028329 k( 206) = ( 0.4347826 0.4016350 0.6112440), wk = 0.0028329 k( 207) = ( 0.4275362 0.4141861 0.6112440), wk = 0.0028329 k( 208) = ( 0.4202899 0.4267372 0.6112440), wk = 0.0028329 k( 209) = ( 0.4130435 0.4392882 0.6112440), wk = 0.0028329 k( 210) = ( 0.4057971 0.4518393 0.6112440), wk = 0.0028329 k( 211) = ( 0.3985507 0.4643904 0.6112440), wk = 0.0028329 k( 212) = ( 0.3913044 0.4769415 0.6112440), wk = 0.0028329 k( 213) = ( 0.3840580 0.4894926 0.6112440), wk = 0.0028329 k( 214) = ( 0.3768116 0.5020437 0.6112440), wk = 0.0028329 k( 215) = ( 0.3695652 0.5145948 0.6112440), wk = 0.0028329 k( 216) = ( 0.3623188 0.5271459 0.6112440), wk = 0.0028329 k( 217) = ( 0.3550725 0.5396970 0.6112440), wk = 0.0028329 k( 218) = ( 0.3478261 0.5522481 0.6112440), wk = 0.0028329 k( 219) = ( 0.3405797 0.5647992 0.6112440), wk = 0.0028329 k( 220) = ( 0.3333333 0.5773503 0.6112440), wk = 0.0028329 k( 221) = ( 0.3333333 0.5773503 0.6112440), wk = 0.0028329 k( 222) = ( 0.3260870 0.5647992 0.6112440), wk = 0.0028329 k( 223) = ( 0.3188406 0.5522481 0.6112440), wk = 0.0028329 k( 224) = ( 0.3115942 0.5396970 0.6112440), wk = 0.0028329 k( 225) = ( 0.3043478 0.5271459 0.6112440), wk = 0.0028329 k( 226) = ( 0.2971014 0.5145948 0.6112440), wk = 0.0028329 k( 227) = ( 0.2898551 0.5020437 0.6112440), wk = 0.0028329 k( 228) = ( 0.2826087 0.4894926 0.6112440), wk = 0.0028329 k( 229) = ( 0.2753623 0.4769415 0.6112440), wk = 0.0028329 k( 230) = ( 0.2681159 0.4643904 0.6112440), wk = 0.0028329 k( 231) = ( 0.2608696 0.4518393 0.6112440), wk = 0.0028329 k( 232) = ( 0.2536232 0.4392883 0.6112440), wk = 0.0028329 k( 233) = ( 0.2463768 0.4267372 0.6112440), wk = 0.0028329 k( 234) = ( 0.2391304 0.4141861 0.6112440), wk = 0.0028329 k( 235) = ( 0.2318841 0.4016350 0.6112440), wk = 0.0028329 k( 236) = ( 0.2246377 0.3890839 0.6112440), wk = 0.0028329 k( 237) = ( 0.2173913 0.3765328 0.6112440), wk = 0.0028329 k( 238) = ( 0.2101449 0.3639817 0.6112440), wk = 0.0028329 k( 239) = ( 0.2028986 0.3514306 0.6112440), wk = 0.0028329 k( 240) = ( 0.1956522 0.3388795 0.6112440), wk = 0.0028329 k( 241) = ( 0.1884058 0.3263284 0.6112440), wk = 0.0028329 k( 242) = ( 0.1811594 0.3137773 0.6112440), wk = 0.0028329 k( 243) = ( 0.1739130 0.3012262 0.6112440), wk = 0.0028329 k( 244) = ( 0.1666667 0.2886751 0.6112440), wk = 0.0028329 k( 245) = ( 0.1594203 0.2761240 0.6112440), wk = 0.0028329 k( 246) = ( 0.1521739 0.2635729 0.6112440), wk = 0.0028329 k( 247) = ( 0.1449275 0.2510219 0.6112440), wk = 0.0028329 k( 248) = ( 0.1376812 0.2384708 0.6112440), wk = 0.0028329 k( 249) = ( 0.1304348 0.2259197 0.6112440), wk = 0.0028329 k( 250) = ( 0.1231884 0.2133686 0.6112440), wk = 0.0028329 k( 251) = ( 0.1159420 0.2008175 0.6112440), wk = 0.0028329 k( 252) = ( 0.1086957 0.1882664 0.6112440), wk = 0.0028329 k( 253) = ( 0.1014493 0.1757153 0.6112440), wk = 0.0028329 k( 254) = ( 0.0942029 0.1631642 0.6112440), wk = 0.0028329 k( 255) = ( 0.0869565 0.1506131 0.6112440), wk = 0.0028329 k( 256) = ( 0.0797101 0.1380620 0.6112440), wk = 0.0028329 k( 257) = ( 0.0724638 0.1255109 0.6112440), wk = 0.0028329 k( 258) = ( 0.0652174 0.1129598 0.6112440), wk = 0.0028329 k( 259) = ( 0.0579710 0.1004087 0.6112440), wk = 0.0028329 k( 260) = ( 0.0507246 0.0878577 0.6112440), wk = 0.0028329 k( 261) = ( 0.0434783 0.0753066 0.6112440), wk = 0.0028329 k( 262) = ( 0.0362319 0.0627555 0.6112440), wk = 0.0028329 k( 263) = ( 0.0289855 0.0502044 0.6112440), wk = 0.0028329 k( 264) = ( 0.0217391 0.0376533 0.6112440), wk = 0.0028329 k( 265) = ( 0.0144928 0.0251022 0.6112440), wk = 0.0028329 k( 266) = ( 0.0072464 0.0125511 0.6112440), wk = 0.0028329 k( 267) = ( 0.0000000 0.0000000 0.6112440), wk = 0.0028329 k( 268) = ( 0.5000000 0.2886751 0.6112440), wk = 0.0028329 k( 269) = ( 0.5000000 0.2886751 0.5966906), wk = 0.0028329 k( 270) = ( 0.5000000 0.2886751 0.5821372), wk = 0.0028329 k( 271) = ( 0.5000000 0.2886751 0.5675837), wk = 0.0028329 k( 272) = ( 0.5000000 0.2886751 0.5530303), wk = 0.0028329 k( 273) = ( 0.5000000 0.2886751 0.5384769), wk = 0.0028329 k( 274) = ( 0.5000000 0.2886751 0.5239234), wk = 0.0028329 k( 275) = ( 0.5000000 0.2886751 0.5093700), wk = 0.0028329 k( 276) = ( 0.5000000 0.2886751 0.4948166), wk = 0.0028329 k( 277) = ( 0.5000000 0.2886751 0.4802632), wk = 0.0028329 k( 278) = ( 0.5000000 0.2886751 0.4657097), wk = 0.0028329 k( 279) = ( 0.5000000 0.2886751 0.4511563), wk = 0.0028329 k( 280) = ( 0.5000000 0.2886751 0.4366029), wk = 0.0028329 k( 281) = ( 0.5000000 0.2886751 0.4220494), wk = 0.0028329 k( 282) = ( 0.5000000 0.2886751 0.4074960), wk = 0.0028329 k( 283) = ( 0.5000000 0.2886751 0.3929426), wk = 0.0028329 k( 284) = ( 0.5000000 0.2886751 0.3783892), wk = 0.0028329 k( 285) = ( 0.5000000 0.2886751 0.3638357), wk = 0.0028329 k( 286) = ( 0.5000000 0.2886751 0.3492823), wk = 0.0028329 k( 287) = ( 0.5000000 0.2886751 0.3347289), wk = 0.0028329 k( 288) = ( 0.5000000 0.2886751 0.3201754), wk = 0.0028329 k( 289) = ( 0.5000000 0.2886751 0.3056220), wk = 0.0028329 k( 290) = ( 0.5000000 0.2886751 0.2910686), wk = 0.0028329 k( 291) = ( 0.5000000 0.2886751 0.2765152), wk = 0.0028329 k( 292) = ( 0.5000000 0.2886751 0.2619617), wk = 0.0028329 k( 293) = ( 0.5000000 0.2886751 0.2474083), wk = 0.0028329 k( 294) = ( 0.5000000 0.2886751 0.2328549), wk = 0.0028329 k( 295) = ( 0.5000000 0.2886751 0.2183014), wk = 0.0028329 k( 296) = ( 0.5000000 0.2886751 0.2037480), wk = 0.0028329 k( 297) = ( 0.5000000 0.2886751 0.1891946), wk = 0.0028329 k( 298) = ( 0.5000000 0.2886751 0.1746411), wk = 0.0028329 k( 299) = ( 0.5000000 0.2886751 0.1600877), wk = 0.0028329 k( 300) = ( 0.5000000 0.2886751 0.1455343), wk = 0.0028329 k( 301) = ( 0.5000000 0.2886751 0.1309809), wk = 0.0028329 k( 302) = ( 0.5000000 0.2886751 0.1164274), wk = 0.0028329 k( 303) = ( 0.5000000 0.2886751 0.1018740), wk = 0.0028329 k( 304) = ( 0.5000000 0.2886751 0.0873206), wk = 0.0028329 k( 305) = ( 0.5000000 0.2886751 0.0727671), wk = 0.0028329 k( 306) = ( 0.5000000 0.2886751 0.0582137), wk = 0.0028329 k( 307) = ( 0.5000000 0.2886751 0.0436603), wk = 0.0028329 k( 308) = ( 0.5000000 0.2886751 0.0291069), wk = 0.0028329 k( 309) = ( 0.5000000 0.2886751 0.0145534), wk = 0.0028329 k( 310) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028329 k( 311) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028329 k( 312) = ( 0.3333333 0.5773503 0.0145534), wk = 0.0028329 k( 313) = ( 0.3333333 0.5773503 0.0291069), wk = 0.0028329 k( 314) = ( 0.3333333 0.5773503 0.0436603), wk = 0.0028329 k( 315) = ( 0.3333333 0.5773503 0.0582137), wk = 0.0028329 k( 316) = ( 0.3333333 0.5773503 0.0727671), wk = 0.0028329 k( 317) = ( 0.3333333 0.5773503 0.0873206), wk = 0.0028329 k( 318) = ( 0.3333333 0.5773503 0.1018740), wk = 0.0028329 k( 319) = ( 0.3333333 0.5773503 0.1164274), wk = 0.0028329 k( 320) = ( 0.3333333 0.5773503 0.1309809), wk = 0.0028329 k( 321) = ( 0.3333333 0.5773503 0.1455343), wk = 0.0028329 k( 322) = ( 0.3333333 0.5773503 0.1600877), wk = 0.0028329 k( 323) = ( 0.3333333 0.5773503 0.1746411), wk = 0.0028329 k( 324) = ( 0.3333333 0.5773503 0.1891946), wk = 0.0028329 k( 325) = ( 0.3333333 0.5773503 0.2037480), wk = 0.0028329 k( 326) = ( 0.3333333 0.5773503 0.2183014), wk = 0.0028329 k( 327) = ( 0.3333333 0.5773503 0.2328549), wk = 0.0028329 k( 328) = ( 0.3333333 0.5773503 0.2474083), wk = 0.0028329 k( 329) = ( 0.3333333 0.5773503 0.2619617), wk = 0.0028329 k( 330) = ( 0.3333333 0.5773503 0.2765152), wk = 0.0028329 k( 331) = ( 0.3333333 0.5773503 0.2910686), wk = 0.0028329 k( 332) = ( 0.3333333 0.5773503 0.3056220), wk = 0.0028329 k( 333) = ( 0.3333333 0.5773503 0.3201754), wk = 0.0028329 k( 334) = ( 0.3333333 0.5773503 0.3347289), wk = 0.0028329 k( 335) = ( 0.3333333 0.5773503 0.3492823), wk = 0.0028329 k( 336) = ( 0.3333333 0.5773503 0.3638357), wk = 0.0028329 k( 337) = ( 0.3333333 0.5773503 0.3783892), wk = 0.0028329 k( 338) = ( 0.3333333 0.5773503 0.3929426), wk = 0.0028329 k( 339) = ( 0.3333333 0.5773503 0.4074960), wk = 0.0028329 k( 340) = ( 0.3333333 0.5773503 0.4220494), wk = 0.0028329 k( 341) = ( 0.3333333 0.5773503 0.4366029), wk = 0.0028329 k( 342) = ( 0.3333333 0.5773503 0.4511563), wk = 0.0028329 k( 343) = ( 0.3333333 0.5773503 0.4657097), wk = 0.0028329 k( 344) = ( 0.3333333 0.5773503 0.4802632), wk = 0.0028329 k( 345) = ( 0.3333333 0.5773503 0.4948166), wk = 0.0028329 k( 346) = ( 0.3333333 0.5773503 0.5093700), wk = 0.0028329 k( 347) = ( 0.3333333 0.5773503 0.5239234), wk = 0.0028329 k( 348) = ( 0.3333333 0.5773503 0.5384769), wk = 0.0028329 k( 349) = ( 0.3333333 0.5773503 0.5530303), wk = 0.0028329 k( 350) = ( 0.3333333 0.5773503 0.5675837), wk = 0.0028329 k( 351) = ( 0.3333333 0.5773503 0.5821372), wk = 0.0028329 k( 352) = ( 0.3333333 0.5773503 0.5966906), wk = 0.0028329 k( 353) = ( 0.3333333 0.5773503 0.6112440), wk = 0.0028329 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 2) = ( 0.0125000 -0.0000000 -0.0000000), wk = 0.0028329 k( 3) = ( 0.0250000 -0.0000000 -0.0000000), wk = 0.0028329 k( 4) = ( 0.0375000 0.0000000 0.0000000), wk = 0.0028329 k( 5) = ( 0.0500000 -0.0000000 -0.0000000), wk = 0.0028329 k( 6) = ( 0.0625000 0.0000000 -0.0000000), wk = 0.0028329 k( 7) = ( 0.0750000 0.0000000 0.0000000), wk = 0.0028329 k( 8) = ( 0.0875000 0.0000000 -0.0000000), wk = 0.0028329 k( 9) = ( 0.1000000 -0.0000000 -0.0000000), wk = 0.0028329 k( 10) = ( 0.1125000 0.0000000 -0.0000000), wk = 0.0028329 k( 11) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0028329 k( 12) = ( 0.1375000 0.0000000 -0.0000000), wk = 0.0028329 k( 13) = ( 0.1500000 0.0000000 0.0000000), wk = 0.0028329 k( 14) = ( 0.1625000 0.0000000 0.0000000), wk = 0.0028329 k( 15) = ( 0.1750000 0.0000000 -0.0000000), wk = 0.0028329 k( 16) = ( 0.1875000 0.0000000 -0.0000000), wk = 0.0028329 k( 17) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0028329 k( 18) = ( 0.2125000 -0.0000000 -0.0000000), wk = 0.0028329 k( 19) = ( 0.2250000 0.0000000 -0.0000000), wk = 0.0028329 k( 20) = ( 0.2375000 0.0000000 0.0000000), wk = 0.0028329 k( 21) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0028329 k( 22) = ( 0.2625000 0.0000000 -0.0000000), wk = 0.0028329 k( 23) = ( 0.2750000 0.0000000 -0.0000000), wk = 0.0028329 k( 24) = ( 0.2875000 -0.0000000 -0.0000000), wk = 0.0028329 k( 25) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0028329 k( 26) = ( 0.3125000 -0.0000000 -0.0000000), wk = 0.0028329 k( 27) = ( 0.3250000 0.0000000 0.0000000), wk = 0.0028329 k( 28) = ( 0.3375000 -0.0000000 -0.0000000), wk = 0.0028329 k( 29) = ( 0.3500000 0.0000000 -0.0000000), wk = 0.0028329 k( 30) = ( 0.3625000 -0.0000000 -0.0000000), wk = 0.0028329 k( 31) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0028329 k( 32) = ( 0.3875000 0.0000000 0.0000000), wk = 0.0028329 k( 33) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0028329 k( 34) = ( 0.4125000 0.0000000 -0.0000000), wk = 0.0028329 k( 35) = ( 0.4250000 -0.0000000 -0.0000000), wk = 0.0028329 k( 36) = ( 0.4375000 0.0000000 -0.0000000), wk = 0.0028329 k( 37) = ( 0.4500000 0.0000000 -0.0000000), wk = 0.0028329 k( 38) = ( 0.4625000 -0.0000000 -0.0000000), wk = 0.0028329 k( 39) = ( 0.4750000 0.0000000 0.0000000), wk = 0.0028329 k( 40) = ( 0.4875000 -0.0000000 -0.0000000), wk = 0.0028329 k( 41) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0028329 k( 42) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0028329 k( 43) = ( 0.4927536 0.0144927 -0.0000000), wk = 0.0028329 k( 44) = ( 0.4855073 0.0289855 -0.0000000), wk = 0.0028329 k( 45) = ( 0.4782609 0.0434783 -0.0000000), wk = 0.0028329 k( 46) = ( 0.4710145 0.0579710 0.0000000), wk = 0.0028329 k( 47) = ( 0.4637681 0.0724638 -0.0000000), wk = 0.0028329 k( 48) = ( 0.4565217 0.0869565 -0.0000000), wk = 0.0028329 k( 49) = ( 0.4492754 0.1014493 -0.0000000), wk = 0.0028329 k( 50) = ( 0.4420290 0.1159420 -0.0000000), wk = 0.0028329 k( 51) = ( 0.4347826 0.1304348 -0.0000000), wk = 0.0028329 k( 52) = ( 0.4275362 0.1449275 0.0000000), wk = 0.0028329 k( 53) = ( 0.4202899 0.1594203 -0.0000000), wk = 0.0028329 k( 54) = ( 0.4130435 0.1739130 -0.0000000), wk = 0.0028329 k( 55) = ( 0.4057971 0.1884058 0.0000000), wk = 0.0028329 k( 56) = ( 0.3985507 0.2028985 0.0000000), wk = 0.0028329 k( 57) = ( 0.3913044 0.2173913 -0.0000000), wk = 0.0028329 k( 58) = ( 0.3840580 0.2318841 -0.0000000), wk = 0.0028329 k( 59) = ( 0.3768116 0.2463768 0.0000000), wk = 0.0028329 k( 60) = ( 0.3695652 0.2608696 0.0000000), wk = 0.0028329 k( 61) = ( 0.3623188 0.2753623 -0.0000000), wk = 0.0028329 k( 62) = ( 0.3550725 0.2898551 0.0000000), wk = 0.0028329 k( 63) = ( 0.3478261 0.3043478 -0.0000000), wk = 0.0028329 k( 64) = ( 0.3405797 0.3188406 0.0000000), wk = 0.0028329 k( 65) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0028329 k( 66) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0028329 k( 67) = ( 0.3260870 0.3260870 -0.0000000), wk = 0.0028329 k( 68) = ( 0.3188406 0.3188406 -0.0000000), wk = 0.0028329 k( 69) = ( 0.3115942 0.3115942 0.0000000), wk = 0.0028329 k( 70) = ( 0.3043478 0.3043478 -0.0000000), wk = 0.0028329 k( 71) = ( 0.2971014 0.2971014 -0.0000000), wk = 0.0028329 k( 72) = ( 0.2898551 0.2898551 0.0000000), wk = 0.0028329 k( 73) = ( 0.2826087 0.2826087 -0.0000000), wk = 0.0028329 k( 74) = ( 0.2753623 0.2753623 -0.0000000), wk = 0.0028329 k( 75) = ( 0.2681159 0.2681159 -0.0000000), wk = 0.0028329 k( 76) = ( 0.2608696 0.2608696 -0.0000000), wk = 0.0028329 k( 77) = ( 0.2536232 0.2536232 0.0000000), wk = 0.0028329 k( 78) = ( 0.2463768 0.2463768 -0.0000000), wk = 0.0028329 k( 79) = ( 0.2391304 0.2391304 -0.0000000), wk = 0.0028329 k( 80) = ( 0.2318841 0.2318841 0.0000000), wk = 0.0028329 k( 81) = ( 0.2246377 0.2246377 -0.0000000), wk = 0.0028329 k( 82) = ( 0.2173913 0.2173913 -0.0000000), wk = 0.0028329 k( 83) = ( 0.2101449 0.2101449 -0.0000000), wk = 0.0028329 k( 84) = ( 0.2028986 0.2028986 -0.0000000), wk = 0.0028329 k( 85) = ( 0.1956522 0.1956522 -0.0000000), wk = 0.0028329 k( 86) = ( 0.1884058 0.1884058 -0.0000000), wk = 0.0028329 k( 87) = ( 0.1811594 0.1811594 -0.0000000), wk = 0.0028329 k( 88) = ( 0.1739130 0.1739130 -0.0000000), wk = 0.0028329 k( 89) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0028329 k( 90) = ( 0.1594203 0.1594203 -0.0000000), wk = 0.0028329 k( 91) = ( 0.1521739 0.1521739 0.0000000), wk = 0.0028329 k( 92) = ( 0.1449275 0.1449275 0.0000000), wk = 0.0028329 k( 93) = ( 0.1376812 0.1376812 -0.0000000), wk = 0.0028329 k( 94) = ( 0.1304348 0.1304348 0.0000000), wk = 0.0028329 k( 95) = ( 0.1231884 0.1231884 0.0000000), wk = 0.0028329 k( 96) = ( 0.1159420 0.1159420 0.0000000), wk = 0.0028329 k( 97) = ( 0.1086957 0.1086957 -0.0000000), wk = 0.0028329 k( 98) = ( 0.1014493 0.1014493 0.0000000), wk = 0.0028329 k( 99) = ( 0.0942029 0.0942029 -0.0000000), wk = 0.0028329 k( 100) = ( 0.0869565 0.0869565 -0.0000000), wk = 0.0028329 k( 101) = ( 0.0797101 0.0797101 -0.0000000), wk = 0.0028329 k( 102) = ( 0.0724638 0.0724638 0.0000000), wk = 0.0028329 k( 103) = ( 0.0652174 0.0652174 0.0000000), wk = 0.0028329 k( 104) = ( 0.0579710 0.0579710 -0.0000000), wk = 0.0028329 k( 105) = ( 0.0507246 0.0507246 0.0000000), wk = 0.0028329 k( 106) = ( 0.0434783 0.0434783 -0.0000000), wk = 0.0028329 k( 107) = ( 0.0362319 0.0362319 -0.0000000), wk = 0.0028329 k( 108) = ( 0.0289855 0.0289855 -0.0000000), wk = 0.0028329 k( 109) = ( 0.0217391 0.0217391 -0.0000000), wk = 0.0028329 k( 110) = ( 0.0144928 0.0144928 -0.0000000), wk = 0.0028329 k( 111) = ( 0.0072464 0.0072464 -0.0000000), wk = 0.0028329 k( 112) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 113) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 114) = ( 0.0000000 0.0000000 0.0119048), wk = 0.0028329 k( 115) = ( 0.0000000 0.0000000 0.0238095), wk = 0.0028329 k( 116) = ( 0.0000000 0.0000000 0.0357143), wk = 0.0028329 k( 117) = ( 0.0000000 0.0000000 0.0476191), wk = 0.0028329 k( 118) = ( 0.0000000 0.0000000 0.0595238), wk = 0.0028329 k( 119) = ( 0.0000000 0.0000000 0.0714286), wk = 0.0028329 k( 120) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0028329 k( 121) = ( 0.0000000 0.0000000 0.0952381), wk = 0.0028329 k( 122) = ( 0.0000000 0.0000000 0.1071429), wk = 0.0028329 k( 123) = ( 0.0000000 0.0000000 0.1190476), wk = 0.0028329 k( 124) = ( 0.0000000 0.0000000 0.1309524), wk = 0.0028329 k( 125) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0028329 k( 126) = ( 0.0000000 0.0000000 0.1547619), wk = 0.0028329 k( 127) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0028329 k( 128) = ( 0.0000000 0.0000000 0.1785714), wk = 0.0028329 k( 129) = ( 0.0000000 0.0000000 0.1904762), wk = 0.0028329 k( 130) = ( 0.0000000 0.0000000 0.2023810), wk = 0.0028329 k( 131) = ( 0.0000000 0.0000000 0.2142857), wk = 0.0028329 k( 132) = ( 0.0000000 0.0000000 0.2261905), wk = 0.0028329 k( 133) = ( 0.0000000 0.0000000 0.2380952), wk = 0.0028329 k( 134) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0028329 k( 135) = ( 0.0000000 0.0000000 0.2619048), wk = 0.0028329 k( 136) = ( 0.0000000 0.0000000 0.2738095), wk = 0.0028329 k( 137) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0028329 k( 138) = ( 0.0000000 0.0000000 0.2976190), wk = 0.0028329 k( 139) = ( 0.0000000 0.0000000 0.3095238), wk = 0.0028329 k( 140) = ( 0.0000000 0.0000000 0.3214286), wk = 0.0028329 k( 141) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0028329 k( 142) = ( 0.0000000 0.0000000 0.3452381), wk = 0.0028329 k( 143) = ( 0.0000000 0.0000000 0.3571429), wk = 0.0028329 k( 144) = ( 0.0000000 0.0000000 0.3690476), wk = 0.0028329 k( 145) = ( 0.0000000 0.0000000 0.3809524), wk = 0.0028329 k( 146) = ( 0.0000000 0.0000000 0.3928571), wk = 0.0028329 k( 147) = ( 0.0000000 0.0000000 0.4047619), wk = 0.0028329 k( 148) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0028329 k( 149) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0028329 k( 150) = ( 0.0000000 0.0000000 0.4404762), wk = 0.0028329 k( 151) = ( 0.0000000 0.0000000 0.4523810), wk = 0.0028329 k( 152) = ( 0.0000000 0.0000000 0.4642857), wk = 0.0028329 k( 153) = ( 0.0000000 0.0000000 0.4761905), wk = 0.0028329 k( 154) = ( 0.0000000 0.0000000 0.4880952), wk = 0.0028329 k( 155) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028329 k( 156) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028329 k( 157) = ( 0.0125000 -0.0000000 0.5000000), wk = 0.0028329 k( 158) = ( 0.0250000 -0.0000000 0.5000000), wk = 0.0028329 k( 159) = ( 0.0375000 0.0000000 0.5000000), wk = 0.0028329 k( 160) = ( 0.0500000 -0.0000000 0.5000000), wk = 0.0028329 k( 161) = ( 0.0625000 0.0000000 0.5000000), wk = 0.0028329 k( 162) = ( 0.0750000 0.0000000 0.5000000), wk = 0.0028329 k( 163) = ( 0.0875000 0.0000000 0.5000000), wk = 0.0028329 k( 164) = ( 0.1000000 -0.0000000 0.5000000), wk = 0.0028329 k( 165) = ( 0.1125000 0.0000000 0.5000000), wk = 0.0028329 k( 166) = ( 0.1250000 0.0000000 0.5000000), wk = 0.0028329 k( 167) = ( 0.1375000 0.0000000 0.5000000), wk = 0.0028329 k( 168) = ( 0.1500000 0.0000000 0.5000000), wk = 0.0028329 k( 169) = ( 0.1625000 0.0000000 0.5000000), wk = 0.0028329 k( 170) = ( 0.1750000 0.0000000 0.5000000), wk = 0.0028329 k( 171) = ( 0.1875000 0.0000000 0.5000000), wk = 0.0028329 k( 172) = ( 0.2000000 -0.0000000 0.5000000), wk = 0.0028329 k( 173) = ( 0.2125000 -0.0000000 0.5000000), wk = 0.0028329 k( 174) = ( 0.2250000 0.0000000 0.5000000), wk = 0.0028329 k( 175) = ( 0.2375000 0.0000000 0.5000000), wk = 0.0028329 k( 176) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0028329 k( 177) = ( 0.2625000 0.0000000 0.5000000), wk = 0.0028329 k( 178) = ( 0.2750000 0.0000000 0.5000000), wk = 0.0028329 k( 179) = ( 0.2875000 -0.0000000 0.5000000), wk = 0.0028329 k( 180) = ( 0.3000000 0.0000000 0.5000000), wk = 0.0028329 k( 181) = ( 0.3125000 -0.0000000 0.5000000), wk = 0.0028329 k( 182) = ( 0.3250000 0.0000000 0.5000000), wk = 0.0028329 k( 183) = ( 0.3375000 -0.0000000 0.5000000), wk = 0.0028329 k( 184) = ( 0.3500000 0.0000000 0.5000000), wk = 0.0028329 k( 185) = ( 0.3625000 -0.0000000 0.5000000), wk = 0.0028329 k( 186) = ( 0.3750000 0.0000000 0.5000000), wk = 0.0028329 k( 187) = ( 0.3875000 0.0000000 0.5000000), wk = 0.0028329 k( 188) = ( 0.4000000 -0.0000000 0.5000000), wk = 0.0028329 k( 189) = ( 0.4125000 0.0000000 0.5000000), wk = 0.0028329 k( 190) = ( 0.4250000 -0.0000000 0.5000000), wk = 0.0028329 k( 191) = ( 0.4375000 0.0000000 0.5000000), wk = 0.0028329 k( 192) = ( 0.4500000 0.0000000 0.5000000), wk = 0.0028329 k( 193) = ( 0.4625000 -0.0000000 0.5000000), wk = 0.0028329 k( 194) = ( 0.4750000 0.0000000 0.5000000), wk = 0.0028329 k( 195) = ( 0.4875000 -0.0000000 0.5000000), wk = 0.0028329 k( 196) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028329 k( 197) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028329 k( 198) = ( 0.4927536 0.0144927 0.5000000), wk = 0.0028329 k( 199) = ( 0.4855073 0.0289855 0.5000000), wk = 0.0028329 k( 200) = ( 0.4782609 0.0434783 0.5000000), wk = 0.0028329 k( 201) = ( 0.4710145 0.0579710 0.5000000), wk = 0.0028329 k( 202) = ( 0.4637681 0.0724638 0.5000000), wk = 0.0028329 k( 203) = ( 0.4565217 0.0869565 0.5000000), wk = 0.0028329 k( 204) = ( 0.4492754 0.1014493 0.5000000), wk = 0.0028329 k( 205) = ( 0.4420290 0.1159420 0.5000000), wk = 0.0028329 k( 206) = ( 0.4347826 0.1304348 0.5000000), wk = 0.0028329 k( 207) = ( 0.4275362 0.1449275 0.5000000), wk = 0.0028329 k( 208) = ( 0.4202899 0.1594203 0.5000000), wk = 0.0028329 k( 209) = ( 0.4130435 0.1739130 0.5000000), wk = 0.0028329 k( 210) = ( 0.4057971 0.1884058 0.5000000), wk = 0.0028329 k( 211) = ( 0.3985507 0.2028985 0.5000000), wk = 0.0028329 k( 212) = ( 0.3913044 0.2173913 0.5000000), wk = 0.0028329 k( 213) = ( 0.3840580 0.2318841 0.5000000), wk = 0.0028329 k( 214) = ( 0.3768116 0.2463768 0.5000000), wk = 0.0028329 k( 215) = ( 0.3695652 0.2608696 0.5000000), wk = 0.0028329 k( 216) = ( 0.3623188 0.2753623 0.5000000), wk = 0.0028329 k( 217) = ( 0.3550725 0.2898551 0.5000000), wk = 0.0028329 k( 218) = ( 0.3478261 0.3043478 0.5000000), wk = 0.0028329 k( 219) = ( 0.3405797 0.3188406 0.5000000), wk = 0.0028329 k( 220) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028329 k( 221) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028329 k( 222) = ( 0.3260870 0.3260870 0.5000000), wk = 0.0028329 k( 223) = ( 0.3188406 0.3188406 0.5000000), wk = 0.0028329 k( 224) = ( 0.3115942 0.3115942 0.5000000), wk = 0.0028329 k( 225) = ( 0.3043478 0.3043478 0.5000000), wk = 0.0028329 k( 226) = ( 0.2971014 0.2971014 0.5000000), wk = 0.0028329 k( 227) = ( 0.2898551 0.2898551 0.5000000), wk = 0.0028329 k( 228) = ( 0.2826087 0.2826087 0.5000000), wk = 0.0028329 k( 229) = ( 0.2753623 0.2753623 0.5000000), wk = 0.0028329 k( 230) = ( 0.2681159 0.2681159 0.5000000), wk = 0.0028329 k( 231) = ( 0.2608696 0.2608696 0.5000000), wk = 0.0028329 k( 232) = ( 0.2536232 0.2536232 0.5000000), wk = 0.0028329 k( 233) = ( 0.2463768 0.2463768 0.5000000), wk = 0.0028329 k( 234) = ( 0.2391304 0.2391304 0.5000000), wk = 0.0028329 k( 235) = ( 0.2318841 0.2318841 0.5000000), wk = 0.0028329 k( 236) = ( 0.2246377 0.2246377 0.5000000), wk = 0.0028329 k( 237) = ( 0.2173913 0.2173913 0.5000000), wk = 0.0028329 k( 238) = ( 0.2101449 0.2101449 0.5000000), wk = 0.0028329 k( 239) = ( 0.2028986 0.2028986 0.5000000), wk = 0.0028329 k( 240) = ( 0.1956522 0.1956522 0.5000000), wk = 0.0028329 k( 241) = ( 0.1884058 0.1884058 0.5000000), wk = 0.0028329 k( 242) = ( 0.1811594 0.1811594 0.5000000), wk = 0.0028329 k( 243) = ( 0.1739130 0.1739130 0.5000000), wk = 0.0028329 k( 244) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0028329 k( 245) = ( 0.1594203 0.1594203 0.5000000), wk = 0.0028329 k( 246) = ( 0.1521739 0.1521739 0.5000000), wk = 0.0028329 k( 247) = ( 0.1449275 0.1449275 0.5000000), wk = 0.0028329 k( 248) = ( 0.1376812 0.1376812 0.5000000), wk = 0.0028329 k( 249) = ( 0.1304348 0.1304348 0.5000000), wk = 0.0028329 k( 250) = ( 0.1231884 0.1231884 0.5000000), wk = 0.0028329 k( 251) = ( 0.1159420 0.1159420 0.5000000), wk = 0.0028329 k( 252) = ( 0.1086957 0.1086957 0.5000000), wk = 0.0028329 k( 253) = ( 0.1014493 0.1014493 0.5000000), wk = 0.0028329 k( 254) = ( 0.0942029 0.0942029 0.5000000), wk = 0.0028329 k( 255) = ( 0.0869565 0.0869565 0.5000000), wk = 0.0028329 k( 256) = ( 0.0797101 0.0797101 0.5000000), wk = 0.0028329 k( 257) = ( 0.0724638 0.0724638 0.5000000), wk = 0.0028329 k( 258) = ( 0.0652174 0.0652174 0.5000000), wk = 0.0028329 k( 259) = ( 0.0579710 0.0579710 0.5000000), wk = 0.0028329 k( 260) = ( 0.0507246 0.0507246 0.5000000), wk = 0.0028329 k( 261) = ( 0.0434783 0.0434783 0.5000000), wk = 0.0028329 k( 262) = ( 0.0362319 0.0362319 0.5000000), wk = 0.0028329 k( 263) = ( 0.0289855 0.0289855 0.5000000), wk = 0.0028329 k( 264) = ( 0.0217391 0.0217391 0.5000000), wk = 0.0028329 k( 265) = ( 0.0144928 0.0144928 0.5000000), wk = 0.0028329 k( 266) = ( 0.0072464 0.0072464 0.5000000), wk = 0.0028329 k( 267) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028329 k( 268) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028329 k( 269) = ( 0.5000000 0.0000000 0.4880952), wk = 0.0028329 k( 270) = ( 0.5000000 0.0000000 0.4761905), wk = 0.0028329 k( 271) = ( 0.5000000 0.0000000 0.4642857), wk = 0.0028329 k( 272) = ( 0.5000000 0.0000000 0.4523810), wk = 0.0028329 k( 273) = ( 0.5000000 0.0000000 0.4404762), wk = 0.0028329 k( 274) = ( 0.5000000 0.0000000 0.4285714), wk = 0.0028329 k( 275) = ( 0.5000000 0.0000000 0.4166667), wk = 0.0028329 k( 276) = ( 0.5000000 0.0000000 0.4047619), wk = 0.0028329 k( 277) = ( 0.5000000 0.0000000 0.3928571), wk = 0.0028329 k( 278) = ( 0.5000000 0.0000000 0.3809524), wk = 0.0028329 k( 279) = ( 0.5000000 0.0000000 0.3690476), wk = 0.0028329 k( 280) = ( 0.5000000 0.0000000 0.3571429), wk = 0.0028329 k( 281) = ( 0.5000000 0.0000000 0.3452381), wk = 0.0028329 k( 282) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0028329 k( 283) = ( 0.5000000 0.0000000 0.3214286), wk = 0.0028329 k( 284) = ( 0.5000000 0.0000000 0.3095238), wk = 0.0028329 k( 285) = ( 0.5000000 0.0000000 0.2976190), wk = 0.0028329 k( 286) = ( 0.5000000 0.0000000 0.2857143), wk = 0.0028329 k( 287) = ( 0.5000000 0.0000000 0.2738095), wk = 0.0028329 k( 288) = ( 0.5000000 0.0000000 0.2619048), wk = 0.0028329 k( 289) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0028329 k( 290) = ( 0.5000000 0.0000000 0.2380952), wk = 0.0028329 k( 291) = ( 0.5000000 0.0000000 0.2261905), wk = 0.0028329 k( 292) = ( 0.5000000 0.0000000 0.2142857), wk = 0.0028329 k( 293) = ( 0.5000000 0.0000000 0.2023810), wk = 0.0028329 k( 294) = ( 0.5000000 0.0000000 0.1904762), wk = 0.0028329 k( 295) = ( 0.5000000 0.0000000 0.1785714), wk = 0.0028329 k( 296) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0028329 k( 297) = ( 0.5000000 0.0000000 0.1547619), wk = 0.0028329 k( 298) = ( 0.5000000 0.0000000 0.1428571), wk = 0.0028329 k( 299) = ( 0.5000000 0.0000000 0.1309524), wk = 0.0028329 k( 300) = ( 0.5000000 0.0000000 0.1190476), wk = 0.0028329 k( 301) = ( 0.5000000 0.0000000 0.1071429), wk = 0.0028329 k( 302) = ( 0.5000000 0.0000000 0.0952381), wk = 0.0028329 k( 303) = ( 0.5000000 0.0000000 0.0833333), wk = 0.0028329 k( 304) = ( 0.5000000 0.0000000 0.0714286), wk = 0.0028329 k( 305) = ( 0.5000000 0.0000000 0.0595238), wk = 0.0028329 k( 306) = ( 0.5000000 0.0000000 0.0476191), wk = 0.0028329 k( 307) = ( 0.5000000 0.0000000 0.0357143), wk = 0.0028329 k( 308) = ( 0.5000000 0.0000000 0.0238095), wk = 0.0028329 k( 309) = ( 0.5000000 0.0000000 0.0119048), wk = 0.0028329 k( 310) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0028329 k( 311) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0028329 k( 312) = ( 0.3333333 0.3333333 0.0119048), wk = 0.0028329 k( 313) = ( 0.3333333 0.3333333 0.0238095), wk = 0.0028329 k( 314) = ( 0.3333333 0.3333333 0.0357143), wk = 0.0028329 k( 315) = ( 0.3333333 0.3333333 0.0476191), wk = 0.0028329 k( 316) = ( 0.3333333 0.3333333 0.0595238), wk = 0.0028329 k( 317) = ( 0.3333333 0.3333333 0.0714286), wk = 0.0028329 k( 318) = ( 0.3333333 0.3333333 0.0833333), wk = 0.0028329 k( 319) = ( 0.3333333 0.3333333 0.0952381), wk = 0.0028329 k( 320) = ( 0.3333333 0.3333333 0.1071429), wk = 0.0028329 k( 321) = ( 0.3333333 0.3333333 0.1190476), wk = 0.0028329 k( 322) = ( 0.3333333 0.3333333 0.1309524), wk = 0.0028329 k( 323) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0028329 k( 324) = ( 0.3333333 0.3333333 0.1547619), wk = 0.0028329 k( 325) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0028329 k( 326) = ( 0.3333333 0.3333333 0.1785714), wk = 0.0028329 k( 327) = ( 0.3333333 0.3333333 0.1904762), wk = 0.0028329 k( 328) = ( 0.3333333 0.3333333 0.2023810), wk = 0.0028329 k( 329) = ( 0.3333333 0.3333333 0.2142857), wk = 0.0028329 k( 330) = ( 0.3333333 0.3333333 0.2261905), wk = 0.0028329 k( 331) = ( 0.3333333 0.3333333 0.2380952), wk = 0.0028329 k( 332) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0028329 k( 333) = ( 0.3333333 0.3333333 0.2619048), wk = 0.0028329 k( 334) = ( 0.3333333 0.3333333 0.2738095), wk = 0.0028329 k( 335) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0028329 k( 336) = ( 0.3333333 0.3333333 0.2976190), wk = 0.0028329 k( 337) = ( 0.3333333 0.3333333 0.3095238), wk = 0.0028329 k( 338) = ( 0.3333333 0.3333333 0.3214286), wk = 0.0028329 k( 339) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0028329 k( 340) = ( 0.3333333 0.3333333 0.3452381), wk = 0.0028329 k( 341) = ( 0.3333333 0.3333333 0.3571429), wk = 0.0028329 k( 342) = ( 0.3333333 0.3333333 0.3690476), wk = 0.0028329 k( 343) = ( 0.3333333 0.3333333 0.3809524), wk = 0.0028329 k( 344) = ( 0.3333333 0.3333333 0.3928571), wk = 0.0028329 k( 345) = ( 0.3333333 0.3333333 0.4047619), wk = 0.0028329 k( 346) = ( 0.3333333 0.3333333 0.4166667), wk = 0.0028329 k( 347) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0028329 k( 348) = ( 0.3333333 0.3333333 0.4404762), wk = 0.0028329 k( 349) = ( 0.3333333 0.3333333 0.4523810), wk = 0.0028329 k( 350) = ( 0.3333333 0.3333333 0.4642857), wk = 0.0028329 k( 351) = ( 0.3333333 0.3333333 0.4761905), wk = 0.0028329 k( 352) = ( 0.3333333 0.3333333 0.4880952), wk = 0.0028329 k( 353) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028329 Dense grid: 19609 G-vectors FFT dimensions: ( 40, 40, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 146, 26) NL pseudopotentials 0.08 Mb ( 73, 68) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 544) G-vector shells 0.00 Mb ( 274) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.23 Mb ( 146, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.05 Mb ( 68, 2, 26) The potential is recalculated from file : ./AgI.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs 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 2.9 secs Computing kpt #: 4 total cpu time spent up to now is 3.1 secs Computing kpt #: 5 total cpu time spent up to now is 3.3 secs Computing kpt #: 6 total cpu time spent up to now is 3.5 secs Computing kpt #: 7 total cpu time spent up to now is 3.8 secs Computing kpt #: 8 total cpu time spent up to now is 4.0 secs Computing kpt #: 9 total cpu time spent up to now is 4.2 secs Computing kpt #: 10 total cpu time spent up to now is 4.4 secs Computing kpt #: 11 total cpu time spent up to now is 4.6 secs Computing kpt #: 12 total cpu time spent up to now is 4.8 secs Computing kpt #: 13 total cpu time spent up to now is 5.0 secs Computing kpt #: 14 total cpu time spent up to now is 5.3 secs Computing kpt #: 15 total cpu time spent up to now is 5.5 secs Computing kpt #: 16 total cpu time spent up to now is 5.7 secs Computing kpt #: 17 total cpu time spent up to now is 5.9 secs Computing kpt #: 18 total cpu time spent up to now is 6.1 secs Computing kpt #: 19 total cpu time spent up to now is 6.4 secs Computing kpt #: 20 total cpu time spent up to now is 6.6 secs Computing kpt #: 21 total cpu time spent up to now is 6.8 secs Computing kpt #: 22 total cpu time spent up to now is 7.0 secs Computing kpt #: 23 total cpu time spent up to now is 7.3 secs Computing kpt #: 24 total cpu time spent up to now is 7.5 secs Computing kpt #: 25 total cpu time spent up to now is 7.7 secs Computing kpt #: 26 total cpu time spent up to now is 7.9 secs Computing kpt #: 27 total cpu time spent up to now is 8.1 secs Computing kpt #: 28 total cpu time spent up to now is 8.4 secs Computing kpt #: 29 total cpu time spent up to now is 8.6 secs Computing kpt #: 30 total cpu time spent up to now is 8.8 secs Computing kpt #: 31 total cpu time spent up to now is 9.0 secs Computing kpt #: 32 total cpu time spent up to now is 9.3 secs Computing kpt #: 33 total cpu time spent up to now is 9.5 secs Computing kpt #: 34 total cpu time spent up to now is 9.7 secs Computing kpt #: 35 total cpu time spent up to now is 10.0 secs Computing kpt #: 36 total cpu time spent up to now is 10.2 secs Computing kpt #: 37 total cpu time spent up to now is 10.5 secs Computing kpt #: 38 total cpu time spent up to now is 10.7 secs Computing kpt #: 39 total cpu time spent up to now is 11.0 secs Computing kpt #: 40 total cpu time spent up to now is 11.3 secs Computing kpt #: 41 total cpu time spent up to now is 11.6 secs Computing kpt #: 42 total cpu time spent up to now is 11.8 secs Computing kpt #: 43 total cpu time spent up to now is 12.1 secs Computing kpt #: 44 total cpu time spent up to now is 12.3 secs Computing kpt #: 45 total cpu time spent up to now is 12.6 secs Computing kpt #: 46 total cpu time spent up to now is 12.9 secs Computing kpt #: 47 total cpu time spent up to now is 13.2 secs Computing kpt #: 48 total cpu time spent up to now is 13.4 secs Computing kpt #: 49 total cpu time spent up to now is 13.7 secs Computing kpt #: 50 total cpu time spent up to now is 13.9 secs Computing kpt #: 51 total cpu time spent up to now is 14.2 secs Computing kpt #: 52 total cpu time spent up to now is 14.4 secs Computing kpt #: 53 total cpu time spent up to now is 14.7 secs Computing kpt #: 54 total cpu time spent up to now is 14.9 secs Computing kpt #: 55 total cpu time spent up to now is 16.5 secs Computing kpt #: 56 total cpu time spent up to now is 16.8 secs Computing kpt #: 57 total cpu time spent up to now is 17.1 secs Computing kpt #: 58 total cpu time spent up to now is 17.3 secs Computing kpt #: 59 total cpu time spent up to now is 17.6 secs Computing kpt #: 60 total cpu time spent up to now is 17.9 secs Computing kpt #: 61 total cpu time spent up to now is 18.1 secs Computing kpt #: 62 total cpu time spent up to now is 18.4 secs Computing kpt #: 63 total cpu time spent up to now is 18.7 secs Computing kpt #: 64 total cpu time spent up to now is 18.9 secs Computing kpt #: 65 total cpu time spent up to now is 19.2 secs Computing kpt #: 66 total cpu time spent up to now is 19.5 secs Computing kpt #: 67 total cpu time spent up to now is 19.7 secs Computing kpt #: 68 total cpu time spent up to now is 20.0 secs Computing kpt #: 69 total cpu time spent up to now is 20.3 secs Computing kpt #: 70 total cpu time spent up to now is 20.5 secs Computing kpt #: 71 total cpu time spent up to now is 20.8 secs Computing kpt #: 72 total cpu time spent up to now is 21.0 secs Computing kpt #: 73 total cpu time spent up to now is 21.2 secs Computing kpt #: 74 total cpu time spent up to now is 21.4 secs Computing kpt #: 75 total cpu time spent up to now is 21.7 secs Computing kpt #: 76 total cpu time spent up to now is 21.9 secs Computing kpt #: 77 total cpu time spent up to now is 22.1 secs Computing kpt #: 78 total cpu time spent up to now is 22.3 secs Computing kpt #: 79 total cpu time spent up to now is 22.5 secs Computing kpt #: 80 total cpu time spent up to now is 22.7 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 23.3 secs Computing kpt #: 84 total cpu time spent up to now is 23.5 secs Computing kpt #: 85 total cpu time spent up to now is 23.8 secs Computing kpt #: 86 total cpu time spent up to now is 24.0 secs Computing kpt #: 87 total cpu time spent up to now is 24.2 secs Computing kpt #: 88 total cpu time spent up to now is 24.4 secs Computing kpt #: 89 total cpu time spent up to now is 24.6 secs Computing kpt #: 90 total cpu time spent up to now is 24.9 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 25.9 secs Computing kpt #: 93 total cpu time spent up to now is 26.1 secs Computing kpt #: 94 total cpu time spent up to now is 26.3 secs Computing kpt #: 95 total cpu time spent up to now is 26.6 secs Computing kpt #: 96 total cpu time spent up to now is 26.8 secs Computing kpt #: 97 total cpu time spent up to now is 27.0 secs Computing kpt #: 98 total cpu time spent up to now is 27.2 secs Computing kpt #: 99 total cpu time spent up to now is 27.5 secs Computing kpt #: 100 total cpu time spent up to now is 27.7 secs Computing kpt #: 101 total cpu time spent up to now is 27.9 secs Computing kpt #: 102 total cpu time spent up to now is 28.1 secs Computing kpt #: 103 total cpu time spent up to now is 28.4 secs Computing kpt #: 104 total cpu time spent up to now is 28.6 secs Computing kpt #: 105 total cpu time spent up to now is 28.8 secs Computing kpt #: 106 total cpu time spent up to now is 29.0 secs Computing kpt #: 107 total cpu time spent up to now is 29.3 secs Computing kpt #: 108 total cpu time spent up to now is 29.5 secs Computing kpt #: 109 total cpu time spent up to now is 29.7 secs Computing kpt #: 110 total cpu time spent up to now is 30.0 secs Computing kpt #: 111 total cpu time spent up to now is 30.2 secs Computing kpt #: 112 total cpu time spent up to now is 30.4 secs Computing kpt #: 113 total cpu time spent up to now is 30.6 secs Computing kpt #: 114 total cpu time spent up to now is 30.9 secs Computing kpt #: 115 total cpu time spent up to now is 31.1 secs Computing kpt #: 116 total cpu time spent up to now is 31.3 secs Computing kpt #: 117 total cpu time spent up to now is 31.5 secs Computing kpt #: 118 total cpu time spent up to now is 31.8 secs Computing kpt #: 119 total cpu time spent up to now is 32.0 secs Computing kpt #: 120 total cpu time spent up to now is 32.2 secs Computing kpt #: 121 total cpu time spent up to now is 32.5 secs Computing kpt #: 122 total cpu time spent up to now is 32.7 secs Computing kpt #: 123 total cpu time spent up to now is 32.9 secs Computing kpt #: 124 total cpu time spent up to now is 33.2 secs Computing kpt #: 125 total cpu time spent up to now is 33.4 secs Computing kpt #: 126 total cpu time spent up to now is 34.0 secs Computing kpt #: 127 total cpu time spent up to now is 34.2 secs Computing kpt #: 128 total cpu time spent up to now is 34.4 secs Computing kpt #: 129 total cpu time spent up to now is 34.7 secs Computing kpt #: 130 total cpu time spent up to now is 34.9 secs Computing kpt #: 131 total cpu time spent up to now is 35.1 secs Computing kpt #: 132 total cpu time spent up to now is 35.4 secs Computing kpt #: 133 total cpu time spent up to now is 35.6 secs Computing kpt #: 134 total cpu time spent up to now is 35.8 secs Computing kpt #: 135 total cpu time spent up to now is 36.1 secs Computing kpt #: 136 total cpu time spent up to now is 36.3 secs Computing kpt #: 137 total cpu time spent up to now is 36.6 secs Computing kpt #: 138 total cpu time spent up to now is 36.8 secs Computing kpt #: 139 total cpu time spent up to now is 37.1 secs Computing kpt #: 140 total cpu time spent up to now is 37.3 secs Computing kpt #: 141 total cpu time spent up to now is 37.6 secs Computing kpt #: 142 total cpu time spent up to now is 37.8 secs Computing kpt #: 143 total cpu time spent up to now is 38.1 secs Computing kpt #: 144 total cpu time spent up to now is 38.3 secs Computing kpt #: 145 total cpu time spent up to now is 38.6 secs Computing kpt #: 146 total cpu time spent up to now is 38.9 secs Computing kpt #: 147 total cpu time spent up to now is 39.1 secs Computing kpt #: 148 total cpu time spent up to now is 39.4 secs Computing kpt #: 149 total cpu time spent up to now is 39.7 secs Computing kpt #: 150 total cpu time spent up to now is 40.0 secs Computing kpt #: 151 total cpu time spent up to now is 40.3 secs Computing kpt #: 152 total cpu time spent up to now is 40.5 secs Computing kpt #: 153 total cpu time spent up to now is 40.8 secs Computing kpt #: 154 total cpu time spent up to now is 41.0 secs Computing kpt #: 155 total cpu time spent up to now is 41.2 secs Computing kpt #: 156 total cpu time spent up to now is 41.4 secs Computing kpt #: 157 total cpu time spent up to now is 41.7 secs Computing kpt #: 158 total cpu time spent up to now is 42.0 secs Computing kpt #: 159 total cpu time spent up to now is 42.3 secs Computing kpt #: 160 total cpu time spent up to now is 42.6 secs Computing kpt #: 161 total cpu time spent up to now is 42.9 secs Computing kpt #: 162 total cpu time spent up to now is 43.1 secs Computing kpt #: 163 total cpu time spent up to now is 43.4 secs Computing kpt #: 164 total cpu time spent up to now is 43.6 secs Computing kpt #: 165 total cpu time spent up to now is 43.9 secs Computing kpt #: 166 total cpu time spent up to now is 44.1 secs Computing kpt #: 167 total cpu time spent up to now is 44.4 secs Computing kpt #: 168 total cpu time spent up to now is 44.6 secs Computing kpt #: 169 total cpu time spent up to now is 44.8 secs Computing kpt #: 170 total cpu time spent up to now is 45.1 secs Computing kpt #: 171 total cpu time spent up to now is 45.3 secs Computing kpt #: 172 total cpu time spent up to now is 45.5 secs Computing kpt #: 173 total cpu time spent up to now is 45.8 secs Computing kpt #: 174 total cpu time spent up to now is 46.0 secs Computing kpt #: 175 total cpu time spent up to now is 46.2 secs Computing kpt #: 176 total cpu time spent up to now is 46.4 secs Computing kpt #: 177 total cpu time spent up to now is 46.7 secs Computing kpt #: 178 total cpu time spent up to now is 46.9 secs Computing kpt #: 179 total cpu time spent up to now is 47.1 secs Computing kpt #: 180 total cpu time spent up to now is 47.4 secs Computing kpt #: 181 total cpu time spent up to now is 47.6 secs Computing kpt #: 182 total cpu time spent up to now is 47.8 secs Computing kpt #: 183 total cpu time spent up to now is 48.0 secs Computing kpt #: 184 total cpu time spent up to now is 48.2 secs Computing kpt #: 185 total cpu time spent up to now is 48.4 secs Computing kpt #: 186 total cpu time spent up to now is 48.7 secs Computing kpt #: 187 total cpu time spent up to now is 48.9 secs Computing kpt #: 188 total cpu time spent up to now is 49.1 secs Computing kpt #: 189 total cpu time spent up to now is 49.3 secs Computing kpt #: 190 total cpu time spent up to now is 49.5 secs Computing kpt #: 191 total cpu time spent up to now is 49.7 secs Computing kpt #: 192 total cpu time spent up to now is 49.9 secs Computing kpt #: 193 total cpu time spent up to now is 50.1 secs Computing kpt #: 194 total cpu time spent up to now is 50.3 secs Computing kpt #: 195 total cpu time spent up to now is 50.5 secs Computing kpt #: 196 total cpu time spent up to now is 50.7 secs Computing kpt #: 197 total cpu time spent up to now is 50.9 secs Computing kpt #: 198 total cpu time spent up to now is 51.1 secs Computing kpt #: 199 total cpu time spent up to now is 51.3 secs Computing kpt #: 200 total cpu time spent up to now is 51.5 secs Computing kpt #: 201 total cpu time spent up to now is 51.7 secs Computing kpt #: 202 total cpu time spent up to now is 51.9 secs Computing kpt #: 203 total cpu time spent up to now is 52.1 secs Computing kpt #: 204 total cpu time spent up to now is 52.4 secs Computing kpt #: 205 total cpu time spent up to now is 52.6 secs Computing kpt #: 206 total cpu time spent up to now is 52.8 secs Computing kpt #: 207 total cpu time spent up to now is 53.0 secs Computing kpt #: 208 total cpu time spent up to now is 53.3 secs Computing kpt #: 209 total cpu time spent up to now is 53.5 secs Computing kpt #: 210 total cpu time spent up to now is 53.7 secs Computing kpt #: 211 total cpu time spent up to now is 54.0 secs Computing kpt #: 212 total cpu time spent up to now is 54.2 secs Computing kpt #: 213 total cpu time spent up to now is 54.4 secs Computing kpt #: 214 total cpu time spent up to now is 54.6 secs Computing kpt #: 215 total cpu time spent up to now is 54.8 secs Computing kpt #: 216 total cpu time spent up to now is 55.0 secs Computing kpt #: 217 total cpu time spent up to now is 55.2 secs Computing kpt #: 218 total cpu time spent up to now is 55.4 secs Computing kpt #: 219 total cpu time spent up to now is 55.6 secs Computing kpt #: 220 total cpu time spent up to now is 55.8 secs Computing kpt #: 221 total cpu time spent up to now is 56.0 secs Computing kpt #: 222 total cpu time spent up to now is 56.2 secs Computing kpt #: 223 total cpu time spent up to now is 56.4 secs Computing kpt #: 224 total cpu time spent up to now is 56.6 secs Computing kpt #: 225 total cpu time spent up to now is 56.9 secs Computing kpt #: 226 total cpu time spent up to now is 57.1 secs Computing kpt #: 227 total cpu time spent up to now is 57.3 secs Computing kpt #: 228 total cpu time spent up to now is 57.5 secs Computing kpt #: 229 total cpu time spent up to now is 57.7 secs Computing kpt #: 230 total cpu time spent up to now is 57.9 secs Computing kpt #: 231 total cpu time spent up to now is 58.1 secs Computing kpt #: 232 total cpu time spent up to now is 58.3 secs Computing kpt #: 233 total cpu time spent up to now is 58.5 secs Computing kpt #: 234 total cpu time spent up to now is 58.7 secs Computing kpt #: 235 total cpu time spent up to now is 58.9 secs Computing kpt #: 236 total cpu time spent up to now is 59.1 secs Computing kpt #: 237 total cpu time spent up to now is 59.4 secs Computing kpt #: 238 total cpu time spent up to now is 59.7 secs Computing kpt #: 239 total cpu time spent up to now is 60.0 secs Computing kpt #: 240 total cpu time spent up to now is 60.2 secs Computing kpt #: 241 total cpu time spent up to now is 60.6 secs Computing kpt #: 242 total cpu time spent up to now is 60.9 secs Computing kpt #: 243 total cpu time spent up to now is 61.2 secs Computing kpt #: 244 total cpu time spent up to now is 61.4 secs Computing kpt #: 245 total cpu time spent up to now is 61.7 secs Computing kpt #: 246 total cpu time spent up to now is 61.9 secs Computing kpt #: 247 total cpu time spent up to now is 62.2 secs Computing kpt #: 248 total cpu time spent up to now is 62.4 secs Computing kpt #: 249 total cpu time spent up to now is 62.8 secs Computing kpt #: 250 total cpu time spent up to now is 63.0 secs Computing kpt #: 251 total cpu time spent up to now is 63.2 secs Computing kpt #: 252 total cpu time spent up to now is 63.4 secs Computing kpt #: 253 total cpu time spent up to now is 63.7 secs Computing kpt #: 254 total cpu time spent up to now is 63.9 secs Computing kpt #: 255 total cpu time spent up to now is 64.1 secs Computing kpt #: 256 total cpu time spent up to now is 64.4 secs Computing kpt #: 257 total cpu time spent up to now is 64.6 secs Computing kpt #: 258 total cpu time spent up to now is 64.8 secs Computing kpt #: 259 total cpu time spent up to now is 65.1 secs Computing kpt #: 260 total cpu time spent up to now is 65.4 secs Computing kpt #: 261 total cpu time spent up to now is 65.7 secs Computing kpt #: 262 total cpu time spent up to now is 66.0 secs Computing kpt #: 263 total cpu time spent up to now is 66.3 secs Computing kpt #: 264 total cpu time spent up to now is 66.6 secs Computing kpt #: 265 total cpu time spent up to now is 66.9 secs Computing kpt #: 266 total cpu time spent up to now is 67.2 secs Computing kpt #: 267 total cpu time spent up to now is 67.4 secs Computing kpt #: 268 total cpu time spent up to now is 67.6 secs Computing kpt #: 269 total cpu time spent up to now is 67.8 secs Computing kpt #: 270 total cpu time spent up to now is 68.0 secs Computing kpt #: 271 total cpu time spent up to now is 68.1 secs Computing kpt #: 272 total cpu time spent up to now is 68.3 secs Computing kpt #: 273 total cpu time spent up to now is 68.5 secs Computing kpt #: 274 total cpu time spent up to now is 68.7 secs Computing kpt #: 275 total cpu time spent up to now is 68.9 secs Computing kpt #: 276 total cpu time spent up to now is 69.1 secs Computing kpt #: 277 total cpu time spent up to now is 69.3 secs Computing kpt #: 278 total cpu time spent up to now is 69.6 secs Computing kpt #: 279 total cpu time spent up to now is 69.8 secs Computing kpt #: 280 total cpu time spent up to now is 70.1 secs Computing kpt #: 281 total cpu time spent up to now is 70.3 secs Computing kpt #: 282 total cpu time spent up to now is 70.6 secs Computing kpt #: 283 total cpu time spent up to now is 70.8 secs Computing kpt #: 284 total cpu time spent up to now is 71.1 secs Computing kpt #: 285 total cpu time spent up to now is 71.4 secs Computing kpt #: 286 total cpu time spent up to now is 71.6 secs Computing kpt #: 287 total cpu time spent up to now is 71.9 secs Computing kpt #: 288 total cpu time spent up to now is 72.1 secs Computing kpt #: 289 total cpu time spent up to now is 72.3 secs Computing kpt #: 290 total cpu time spent up to now is 72.5 secs Computing kpt #: 291 total cpu time spent up to now is 72.7 secs Computing kpt #: 292 total cpu time spent up to now is 72.9 secs Computing kpt #: 293 total cpu time spent up to now is 73.1 secs Computing kpt #: 294 total cpu time spent up to now is 73.3 secs Computing kpt #: 295 total cpu time spent up to now is 73.5 secs Computing kpt #: 296 total cpu time spent up to now is 73.7 secs Computing kpt #: 297 total cpu time spent up to now is 73.9 secs Computing kpt #: 298 total cpu time spent up to now is 74.1 secs Computing kpt #: 299 total cpu time spent up to now is 74.3 secs Computing kpt #: 300 total cpu time spent up to now is 74.5 secs Computing kpt #: 301 total cpu time spent up to now is 74.7 secs Computing kpt #: 302 total cpu time spent up to now is 75.0 secs Computing kpt #: 303 total cpu time spent up to now is 75.2 secs Computing kpt #: 304 total cpu time spent up to now is 75.4 secs Computing kpt #: 305 total cpu time spent up to now is 75.7 secs Computing kpt #: 306 total cpu time spent up to now is 75.9 secs Computing kpt #: 307 total cpu time spent up to now is 76.2 secs Computing kpt #: 308 total cpu time spent up to now is 76.5 secs Computing kpt #: 309 total cpu time spent up to now is 76.8 secs Computing kpt #: 310 total cpu time spent up to now is 77.0 secs Computing kpt #: 311 total cpu time spent up to now is 77.3 secs Computing kpt #: 312 total cpu time spent up to now is 77.6 secs Computing kpt #: 313 total cpu time spent up to now is 77.8 secs Computing kpt #: 314 total cpu time spent up to now is 78.1 secs Computing kpt #: 315 total cpu time spent up to now is 78.4 secs Computing kpt #: 316 total cpu time spent up to now is 78.6 secs Computing kpt #: 317 total cpu time spent up to now is 78.9 secs Computing kpt #: 318 total cpu time spent up to now is 79.1 secs Computing kpt #: 319 total cpu time spent up to now is 79.4 secs Computing kpt #: 320 total cpu time spent up to now is 79.6 secs Computing kpt #: 321 total cpu time spent up to now is 79.8 secs Computing kpt #: 322 total cpu time spent up to now is 80.0 secs Computing kpt #: 323 total cpu time spent up to now is 80.3 secs Computing kpt #: 324 total cpu time spent up to now is 80.5 secs Computing kpt #: 325 total cpu time spent up to now is 80.7 secs Computing kpt #: 326 total cpu time spent up to now is 80.9 secs Computing kpt #: 327 total cpu time spent up to now is 81.2 secs Computing kpt #: 328 total cpu time spent up to now is 81.4 secs Computing kpt #: 329 total cpu time spent up to now is 81.7 secs Computing kpt #: 330 total cpu time spent up to now is 81.9 secs Computing kpt #: 331 total cpu time spent up to now is 82.1 secs Computing kpt #: 332 total cpu time spent up to now is 82.4 secs Computing kpt #: 333 total cpu time spent up to now is 82.6 secs Computing kpt #: 334 total cpu time spent up to now is 82.8 secs Computing kpt #: 335 total cpu time spent up to now is 83.0 secs Computing kpt #: 336 total cpu time spent up to now is 83.3 secs Computing kpt #: 337 total cpu time spent up to now is 83.5 secs Computing kpt #: 338 total cpu time spent up to now is 83.7 secs Computing kpt #: 339 total cpu time spent up to now is 84.0 secs Computing kpt #: 340 total cpu time spent up to now is 84.2 secs Computing kpt #: 341 total cpu time spent up to now is 84.4 secs Computing kpt #: 342 total cpu time spent up to now is 84.6 secs Computing kpt #: 343 total cpu time spent up to now is 84.8 secs Computing kpt #: 344 total cpu time spent up to now is 85.0 secs Computing kpt #: 345 total cpu time spent up to now is 85.2 secs Computing kpt #: 346 total cpu time spent up to now is 85.4 secs Computing kpt #: 347 total cpu time spent up to now is 85.6 secs Computing kpt #: 348 total cpu time spent up to now is 85.8 secs Computing kpt #: 349 total cpu time spent up to now is 86.0 secs Computing kpt #: 350 total cpu time spent up to now is 86.2 secs Computing kpt #: 351 total cpu time spent up to now is 86.4 secs Computing kpt #: 352 total cpu time spent up to now is 86.6 secs Computing kpt #: 353 total cpu time spent up to now is 86.8 secs ethr = 5.56E-08, avg # of iterations = 17.9 total cpu time spent up to now is 86.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2439 PWs) bands (ev): -9.0861 -9.0861 -7.9897 -7.9897 -7.4020 -7.4020 -6.2166 -6.2166 -4.6427 -4.6427 -4.1849 -4.1849 2.3153 2.3153 2.9117 2.9117 6.8441 6.8441 7.3009 7.3009 11.5970 11.5970 11.8245 11.8245 11.9098 11.9098 k = 0.0125 0.0072-0.0000 ( 2435 PWs) bands (ev): -9.0863 -9.0856 -7.9901 -7.9892 -7.4020 -7.4020 -6.2168 -6.2160 -4.6427 -4.6427 -4.1848 -4.1848 2.3090 2.3183 2.9097 2.9097 6.8349 6.8597 7.2993 7.3045 11.5939 11.6036 11.8204 11.8206 11.9065 11.9066 k = 0.0250 0.0144-0.0000 ( 2435 PWs) bands (ev): -9.0862 -9.0847 -7.9906 -7.9888 -7.4021 -7.4021 -6.2166 -6.2151 -4.6426 -4.6426 -4.1847 -4.1847 2.2995 2.3180 2.9037 2.9039 6.8319 6.8813 7.2999 7.3103 11.5942 11.6134 11.8036 11.8044 11.9019 11.9030 k = 0.0375 0.0217-0.0000 ( 2431 PWs) bands (ev): -9.0858 -9.0836 -7.9912 -7.9885 -7.4022 -7.4022 -6.2160 -6.2138 -4.6424 -4.6424 -4.1845 -4.1845 2.2867 2.3144 2.8938 2.8945 6.8352 6.9086 7.3027 7.3182 11.5979 11.6257 11.7684 11.7694 11.9053 11.9078 k = 0.0500 0.0289-0.0000 ( 2427 PWs) bands (ev): -9.0850 -9.0822 -7.9918 -7.9881 -7.4024 -7.4024 -6.2150 -6.2122 -4.6422 -4.6422 -4.1843 -4.1843 2.2705 2.3075 2.8803 2.8819 6.8443 6.9411 7.3079 7.3284 11.6042 11.6365 11.7176 11.7207 11.9189 11.9227 k = 0.0625 0.0361-0.0000 ( 2427 PWs) bands (ev): -9.0840 -9.0804 -7.9924 -7.9879 -7.4026 -7.4026 -6.2137 -6.2102 -4.6419 -4.6419 -4.1840 -4.1840 2.2510 2.2971 2.8634 2.8665 6.8589 6.9782 7.3158 7.3410 11.6080 11.6193 11.6595 11.6923 11.9406 11.9455 k = 0.0750 0.0433-0.0000 ( 2435 PWs) bands (ev): -9.0827 -9.0784 -7.9932 -7.9878 -7.4029 -7.4029 -6.2121 -6.2079 -4.6417 -4.6417 -4.1837 -4.1837 2.2281 2.2833 2.8437 2.8487 6.8785 7.0187 7.3269 7.3563 11.5561 11.5671 11.6418 11.7057 11.9690 11.9749 k = 0.0875 0.0505-0.0000 ( 2443 PWs) bands (ev): -9.0811 -9.0762 -7.9940 -7.9878 -7.4034 -7.4034 -6.2101 -6.2052 -4.6413 -4.6413 -4.1833 -4.1833 2.2018 2.2658 2.8215 2.8289 6.9024 7.0614 7.3419 7.3743 11.4792 11.4929 11.6560 11.7314 12.0035 12.0104 k = 0.1000 0.0577-0.0000 ( 2441 PWs) bands (ev): -9.0792 -9.0736 -7.9945 -7.9876 -7.4036 -7.4036 -6.2077 -6.2023 -4.6409 -4.6409 -4.1829 -4.1828 2.1724 2.2448 2.7975 2.8077 6.9298 7.1046 7.3621 7.3955 11.3980 11.4134 11.6762 11.7621 12.0436 12.0514 k = 0.1125 0.0650-0.0000 ( 2437 PWs) bands (ev): -9.0770 -9.0709 -7.9953 -7.9875 -7.4040 -7.4040 -6.2050 -6.1990 -4.6404 -4.6404 -4.1823 -4.1823 2.1397 2.2200 2.7723 2.7854 6.9601 7.1462 7.3889 7.4201 11.3152 11.3325 11.7001 11.7965 12.0892 12.0979 k = 0.1250 0.0722-0.0000 ( 2444 PWs) bands (ev): -9.0746 -9.0679 -7.9961 -7.9876 -7.4045 -7.4045 -6.2021 -6.1955 -4.6400 -4.6399 -4.1817 -4.1817 2.1041 2.1916 2.7463 2.7625 6.9922 7.1841 7.4237 7.4483 11.2325 11.2519 11.7269 11.8340 12.1400 12.1496 k = 0.1375 0.0794-0.0000 ( 2448 PWs) bands (ev): -9.0719 -9.0647 -7.9968 -7.9877 -7.4051 -7.4050 -6.1987 -6.1916 -4.6395 -4.6394 -4.1811 -4.1811 2.0657 2.1595 2.7200 2.7392 7.0253 7.2172 7.4671 7.4804 11.1510 11.1728 11.7563 11.8743 12.1959 12.2064 k = 0.1500 0.0866-0.0000 ( 2448 PWs) bands (ev): -9.0690 -9.0613 -7.9976 -7.9879 -7.4056 -7.4055 -6.1951 -6.1876 -4.6389 -4.6388 -4.1804 -4.1804 2.0247 2.1239 2.6939 2.7158 7.0588 7.2453 7.5167 7.5185 11.0714 11.0959 11.7877 11.9167 12.2566 12.2680 k = 0.1625 0.0938-0.0000 ( 2454 PWs) bands (ev): -9.0659 -9.0577 -7.9984 -7.9881 -7.4062 -7.4061 -6.1914 -6.1834 -4.6382 -4.6381 -4.1797 -4.1796 1.9816 2.0850 2.6683 2.6925 7.0918 7.2695 7.5572 7.5763 10.9944 11.0219 11.8207 11.9609 12.3221 12.3344 k = 0.1750 0.1010-0.0000 ( 2452 PWs) bands (ev): -9.0626 -9.0540 -7.9991 -7.9883 -7.4067 -7.4066 -6.1873 -6.1789 -4.6376 -4.6374 -4.1789 -4.1788 1.9366 2.0433 2.6434 2.6695 7.1240 7.2908 7.6017 7.6389 10.9205 10.9514 11.8548 12.0064 12.3921 12.4053 k = 0.1875 0.1083-0.0000 ( 2456 PWs) bands (ev): -9.0591 -9.0502 -7.9998 -7.9886 -7.4073 -7.4072 -6.1830 -6.1743 -4.6369 -4.6367 -4.1781 -4.1780 1.8901 1.9989 2.6194 2.6468 7.1550 7.3102 7.6500 7.7046 10.8501 10.8848 11.8891 12.0523 12.4665 12.4806 k = 0.2000 0.1155-0.0000 ( 2458 PWs) bands (ev): -9.0555 -9.0463 -8.0006 -7.9889 -7.4079 -7.4078 -6.1785 -6.1695 -4.6362 -4.6360 -4.1772 -4.1771 1.8424 1.9523 2.5963 2.6247 7.1846 7.3285 7.7017 7.7720 10.7835 10.8226 11.9230 12.0979 12.5450 12.5601 k = 0.2125 0.1227-0.0000 ( 2460 PWs) bands (ev): -9.0517 -9.0423 -8.0013 -7.9893 -7.4085 -7.4085 -6.1738 -6.1646 -4.6355 -4.6353 -4.1763 -4.1763 1.7940 1.9041 2.5741 2.6031 7.2128 7.3459 7.7562 7.8402 10.7212 10.7651 11.9553 12.1422 12.6274 12.6434 k = 0.2250 0.1299-0.0000 ( 2460 PWs) bands (ev): -9.0479 -9.0382 -8.0019 -7.9898 -7.4092 -7.4091 -6.1690 -6.1596 -4.6348 -4.6345 -4.1754 -4.1753 1.7451 1.8546 2.5530 2.5820 7.2397 7.3628 7.8129 7.9083 10.6634 10.7127 11.9852 12.1841 12.7134 12.7305 k = 0.2375 0.1371-0.0000 ( 2460 PWs) bands (ev): -9.0439 -9.0341 -8.0026 -7.9903 -7.4098 -7.4097 -6.1640 -6.1545 -4.6340 -4.6337 -4.1745 -4.1744 1.6963 1.8043 2.5327 2.5616 7.2654 7.3794 7.8710 7.9755 10.6105 10.6658 12.0113 12.2222 12.8029 12.8210 k = 0.2500 0.1443-0.0000 ( 2460 PWs) bands (ev): -9.0399 -9.0300 -8.0032 -7.9908 -7.4105 -7.4104 -6.1590 -6.1495 -4.6332 -4.6329 -4.1735 -4.1734 1.6477 1.7536 2.5134 2.5417 7.2900 7.3957 7.9300 8.0412 10.5627 10.6247 12.0324 12.2551 12.8953 12.9146 k = 0.2625 0.1516-0.0000 ( 2460 PWs) bands (ev): -9.0359 -9.0260 -8.0038 -7.9914 -7.4112 -7.4110 -6.1539 -6.1444 -4.6325 -4.6321 -4.1725 -4.1724 1.5998 1.7029 2.4950 2.5226 7.3135 7.4116 7.9891 8.1047 10.5204 10.5897 12.0471 12.2813 12.9904 13.0108 k = 0.2750 0.1588-0.0000 ( 2448 PWs) bands (ev): -9.0318 -9.0219 -8.0043 -7.9919 -7.4117 -7.4116 -6.1487 -6.1392 -4.6316 -4.6312 -4.1714 -4.1713 1.5528 1.6527 2.4775 2.5042 7.3361 7.4273 8.0476 8.1655 10.4838 10.5612 12.0544 12.2992 13.0878 13.1094 k = 0.2875 0.1660-0.0000 ( 2456 PWs) bands (ev): -9.0278 -9.0180 -8.0049 -7.9926 -7.4125 -7.4123 -6.1437 -6.1343 -4.6309 -4.6305 -4.1705 -4.1703 1.5070 1.6032 2.4608 2.4864 7.3578 7.4426 8.1051 8.2231 10.4532 10.5393 12.0531 12.3074 13.1869 13.2097 k = 0.3000 0.1732-0.0000 ( 2448 PWs) bands (ev): -9.0238 -9.0142 -8.0053 -7.9933 -7.4131 -7.4129 -6.1385 -6.1294 -4.6301 -4.6297 -4.1694 -4.1693 1.4628 1.5548 2.4451 2.4694 7.3787 7.4575 8.1608 8.2772 10.4289 10.5243 12.0427 12.3050 13.2873 13.3113 k = 0.3125 0.1804-0.0000 ( 2452 PWs) bands (ev): -9.0198 -9.0105 -8.0057 -7.9940 -7.4137 -7.4136 -6.1335 -6.1246 -4.6294 -4.6289 -4.1685 -4.1684 1.4202 1.5078 2.4301 2.4532 7.3987 7.4720 8.2143 8.3273 10.4111 10.5164 12.0228 12.2913 13.3882 13.4134 k = 0.3250 0.1876-0.0000 ( 2452 PWs) bands (ev): -9.0160 -9.0069 -8.0060 -7.9947 -7.4142 -7.4141 -6.1286 -6.1200 -4.6287 -4.6282 -4.1676 -4.1674 1.3796 1.4624 2.4161 2.4378 7.4178 7.4858 8.2651 8.3731 10.4001 10.5157 11.9937 12.2666 13.4890 13.5153 k = 0.3375 0.1949-0.0000 ( 2450 PWs) bands (ev): -9.0122 -9.0035 -8.0063 -7.9954 -7.4148 -7.4147 -6.1238 -6.1155 -4.6280 -4.6275 -4.1667 -4.1665 1.3411 1.4190 2.4030 2.4232 7.4362 7.4990 8.3127 8.4145 10.3960 10.5220 11.9559 12.2312 13.5886 13.6160 k = 0.3500 0.2021-0.0000 ( 2452 PWs) bands (ev): -9.0086 -9.0003 -8.0065 -7.9961 -7.4153 -7.4152 -6.1192 -6.1113 -4.6274 -4.6269 -4.1658 -4.1657 1.3050 1.3776 2.3907 2.4095 7.4536 7.5115 8.3569 8.4514 10.3988 10.5353 11.9104 12.1863 13.6863 13.7145 k = 0.3625 0.2093-0.0000 ( 2452 PWs) bands (ev): -9.0052 -8.9973 -8.0067 -7.9969 -7.4159 -7.4157 -6.1147 -6.1073 -4.6268 -4.6263 -4.1650 -4.1649 1.2715 1.3386 2.3794 2.3967 7.4701 7.5231 8.3973 8.4839 10.4086 10.5553 11.8583 12.1331 13.7808 13.8096 k = 0.3750 0.2165-0.0000 ( 2454 PWs) bands (ev): -9.0019 -8.9946 -8.0068 -7.9977 -7.4163 -7.4162 -6.1105 -6.1036 -4.6262 -4.6258 -4.1642 -4.1641 1.2406 1.3021 2.3691 2.3848 7.4856 7.5339 8.4339 8.5120 10.4253 10.5814 11.8008 12.0730 13.8709 13.9000 k = 0.3875 0.2237-0.0000 ( 2442 PWs) bands (ev): -8.9988 -8.9921 -8.0068 -7.9983 -7.4167 -7.4166 -6.1066 -6.1002 -4.6256 -4.6251 -4.1634 -4.1633 1.2125 1.2683 2.3597 2.3739 7.5001 7.5436 8.4665 8.5359 10.4485 10.6131 11.7396 12.0074 13.9553 13.9843 k = 0.4000 0.2309-0.0000 ( 2450 PWs) bands (ev): -8.9960 -8.9898 -8.0069 -7.9992 -7.4172 -7.4171 -6.1029 -6.0972 -4.6251 -4.6247 -4.1628 -4.1627 1.1874 1.2373 2.3513 2.3640 7.5135 7.5523 8.4953 8.5559 10.4780 10.6495 11.6759 11.9378 14.0328 14.0613 k = 0.4125 0.2382-0.0000 ( 2458 PWs) bands (ev): -8.9934 -8.9879 -8.0069 -8.0000 -7.4177 -7.4176 -6.0996 -6.0945 -4.6247 -4.6243 -4.1622 -4.1621 1.1654 1.2093 2.3440 2.3551 7.5258 7.5598 8.5202 8.5723 10.5132 10.6893 11.6117 11.8656 14.1022 14.1297 k = 0.4250 0.2454-0.0000 ( 2464 PWs) bands (ev): -8.9910 -8.9863 -8.0067 -8.0008 -7.4180 -7.4179 -6.0967 -6.0922 -4.6243 -4.6240 -4.1617 -4.1616 1.1465 1.1844 2.3377 2.3472 7.5369 7.5662 8.5416 8.5853 10.5535 10.7309 11.5489 11.7918 14.1623 14.1888 k = 0.4375 0.2526-0.0000 ( 2464 PWs) bands (ev): -8.9889 -8.9849 -8.0065 -8.0015 -7.4183 -7.4182 -6.0941 -6.0903 -4.6239 -4.6237 -4.1613 -4.1612 1.1309 1.1626 2.3324 2.3403 7.5468 7.5712 8.5596 8.5953 10.5979 10.7721 11.4902 11.7180 14.2116 14.2378 k = 0.4500 0.2598-0.0000 ( 2464 PWs) bands (ev): -8.9871 -8.9839 -8.0063 -8.0022 -7.4185 -7.4184 -6.0918 -6.0888 -4.6236 -4.6234 -4.1609 -4.1608 1.1187 1.1441 2.3283 2.3346 7.5554 7.5750 8.5745 8.6025 10.6453 10.8092 11.4393 11.6454 14.2455 14.2717 k = 0.4625 0.2670-0.0000 ( 2464 PWs) bands (ev): -8.9856 -8.9832 -8.0059 -8.0029 -7.4187 -7.4186 -6.0899 -6.0876 -4.6234 -4.6232 -4.1606 -4.1605 1.1098 1.1289 2.3252 2.3299 7.5627 7.5774 8.5865 8.6071 10.6942 10.8376 11.4011 11.5758 14.2580 14.2700 k = 0.4750 0.2742-0.0000 ( 2468 PWs) bands (ev): -8.9844 -8.9828 -8.0055 -8.0035 -7.4188 -7.4188 -6.0885 -6.0870 -4.6233 -4.6231 -4.1604 -4.1603 1.1043 1.1171 2.3232 2.3264 7.5686 7.5784 8.5958 8.6094 10.7424 10.8514 11.3817 11.5112 14.2605 14.2668 k = 0.4875 0.2815-0.0000 ( 2462 PWs) bands (ev): -8.9835 -8.9827 -8.0051 -8.0041 -7.4188 -7.4188 -6.0874 -6.0867 -4.6231 -4.6230 -4.1602 -4.1602 1.1023 1.1087 2.3223 2.3239 7.5732 7.5781 8.6026 8.6094 10.7870 10.8465 11.3852 11.4549 14.2613 14.2641 k = 0.5000 0.2887-0.0000 ( 2466 PWs) bands (ev): -8.9829 -8.9829 -8.0046 -8.0046 -7.4189 -7.4189 -6.0868 -6.0868 -4.6231 -4.6231 -4.1602 -4.1602 1.1038 1.1038 2.3225 2.3225 7.5763 7.5763 8.6072 8.6072 10.8235 10.8235 11.4111 11.4111 14.2623 14.2623 k = 0.5000 0.2887-0.0000 ( 2466 PWs) bands (ev): -8.9829 -8.9829 -8.0046 -8.0046 -7.4189 -7.4189 -6.0868 -6.0868 -4.6231 -4.6231 -4.1602 -4.1602 1.1038 1.1038 2.3225 2.3225 7.5763 7.5763 8.6072 8.6072 10.8235 10.8235 11.4111 11.4111 14.2623 14.2623 k = 0.4928 0.3012-0.0000 ( 2462 PWs) bands (ev): -8.9830 -8.9827 -8.0047 -8.0044 -7.4189 -7.4188 -6.0869 -6.0866 -4.6233 -4.6228 -4.1602 -4.1602 1.1042 1.1048 2.3185 2.3220 7.5743 7.5790 8.6055 8.6173 10.8142 10.8329 11.4079 11.4125 14.2618 14.2626 k = 0.4855 0.3138-0.0000 ( 2470 PWs) bands (ev): -8.9830 -8.9825 -8.0049 -8.0043 -7.4191 -7.4187 -6.0868 -6.0863 -4.6236 -4.6226 -4.1603 -4.1602 1.1060 1.1074 2.3099 2.3168 7.5730 7.5823 8.6124 8.6360 10.8050 10.8425 11.4031 11.4121 14.2608 14.2624 k = 0.4783 0.3263-0.0000 ( 2466 PWs) bands (ev): -8.9829 -8.9821 -8.0051 -8.0041 -7.4192 -7.4187 -6.0866 -6.0857 -4.6238 -4.6222 -4.1603 -4.1602 1.1093 1.1114 2.2969 2.3072 7.5726 7.5860 8.6274 8.6631 10.7959 10.8520 11.3964 11.4100 14.2591 14.2616 k = 0.4710 0.3389-0.0000 ( 2464 PWs) bands (ev): -8.9826 -8.9816 -8.0053 -8.0040 -7.4193 -7.4187 -6.0861 -6.0851 -4.6240 -4.6219 -4.1603 -4.1602 1.1141 1.1168 2.2797 2.2931 7.5730 7.5901 8.6505 8.6984 10.7868 10.8614 11.3879 11.4062 14.2557 14.2595 k = 0.4638 0.3514-0.0000 ( 2468 PWs) bands (ev): -8.9823 -8.9810 -8.0055 -8.0040 -7.4195 -7.4187 -6.0857 -6.0843 -4.6242 -4.6216 -4.1604 -4.1603 1.1202 1.1236 2.2586 2.2749 7.5742 7.5944 8.6812 8.7416 10.7775 10.8707 11.3776 11.4005 14.2476 14.2533 k = 0.4565 0.3640-0.0000 ( 2460 PWs) bands (ev): -8.9818 -8.9803 -8.0057 -8.0039 -7.4196 -7.4187 -6.0849 -6.0833 -4.6243 -4.6212 -4.1604 -4.1603 1.1278 1.1318 2.2341 2.2528 7.5762 7.5989 8.7192 8.7924 10.7682 10.8795 11.3653 11.3929 14.2292 14.2359 k = 0.4493 0.3765-0.0000 ( 2454 PWs) bands (ev): -8.9813 -8.9796 -8.0058 -8.0038 -7.4198 -7.4187 -6.0840 -6.0823 -4.6244 -4.6209 -4.1605 -4.1603 1.1366 1.1413 2.2063 2.2273 7.5790 7.6035 8.7640 8.8500 10.7585 10.8877 11.3509 11.3834 14.2029 14.2098 k = 0.4420 0.3891-0.0000 ( 2450 PWs) bands (ev): -8.9807 -8.9788 -8.0060 -8.0037 -7.4199 -7.4187 -6.0831 -6.0812 -4.6245 -4.6205 -4.1605 -4.1604 1.1468 1.1521 2.1758 2.1986 7.5824 7.6080 8.8151 8.9140 10.7484 10.8950 11.3345 11.3717 14.1740 14.1815 k = 0.4348 0.4016-0.0000 ( 2448 PWs) bands (ev): -8.9800 -8.9780 -8.0061 -8.0037 -7.4201 -7.4187 -6.0821 -6.0800 -4.6246 -4.6202 -4.1606 -4.1604 1.1581 1.1640 2.1431 2.1673 7.5863 7.6125 8.8719 8.9835 10.7380 10.9011 11.3159 11.3580 14.1451 14.1532 k = 0.4275 0.4142-0.0000 ( 2448 PWs) bands (ev): -8.9793 -8.9771 -8.0064 -8.0038 -7.4204 -7.4189 -6.0810 -6.0788 -4.6247 -4.6198 -4.1606 -4.1605 1.1705 1.1770 2.1086 2.1338 7.5907 7.6169 8.9337 9.0577 10.7270 10.9058 11.2951 11.3420 14.1180 14.1266 k = 0.4203 0.4267-0.0000 ( 2448 PWs) bands (ev): -8.9785 -8.9763 -8.0065 -8.0038 -7.4206 -7.4190 -6.0798 -6.0776 -4.6247 -4.6195 -4.1607 -4.1606 1.1839 1.1909 2.0728 2.0987 7.5955 7.6212 8.9998 9.1355 10.7156 10.9088 11.2722 11.3237 14.0940 14.1029 k = 0.4130 0.4393-0.0000 ( 2448 PWs) bands (ev): -8.9776 -8.9754 -8.0066 -8.0039 -7.4208 -7.4191 -6.0786 -6.0763 -4.6248 -4.6191 -4.1608 -4.1606 1.1982 1.2057 2.0363 2.0624 7.6004 7.6253 9.0696 9.2159 10.7040 10.9098 11.2470 11.3031 14.0744 14.0832 k = 0.4058 0.4518-0.0000 ( 2456 PWs) bands (ev): -8.9768 -8.9745 -8.0068 -8.0041 -7.4211 -7.4192 -6.0774 -6.0751 -4.6249 -4.6189 -4.1609 -4.1607 1.2131 1.2211 1.9995 2.0255 7.6056 7.6292 9.1420 9.2975 10.6925 10.9085 11.2197 11.2802 14.0601 14.0683 k = 0.3986 0.4644-0.0000 ( 2462 PWs) bands (ev): -8.9759 -8.9737 -8.0069 -8.0042 -7.4213 -7.4194 -6.0762 -6.0740 -4.6249 -4.6186 -4.1609 -4.1608 1.2286 1.2369 1.9631 1.9887 7.6108 7.6328 9.2162 9.3789 10.6817 10.9049 11.1904 11.2549 14.0518 14.0590 k = 0.3913 0.4769-0.0000 ( 2462 PWs) bands (ev): -8.9751 -8.9729 -8.0070 -8.0044 -7.4215 -7.4195 -6.0749 -6.0728 -4.6249 -4.6183 -4.1610 -4.1609 1.2443 1.2528 1.9277 1.9526 7.6159 7.6361 9.2911 9.4582 10.6725 10.8990 11.1593 11.2273 14.0498 14.0556 k = 0.3841 0.4895-0.0000 ( 2450 PWs) bands (ev): -8.9742 -8.9722 -8.0069 -8.0045 -7.4216 -7.4195 -6.0737 -6.0717 -4.6249 -4.6180 -4.1610 -4.1608 1.2599 1.2685 1.8940 1.9179 7.6209 7.6391 9.3657 9.5334 10.6660 10.8910 11.1266 11.1976 14.0538 14.0579 k = 0.3768 0.5020-0.0000 ( 2456 PWs) bands (ev): -8.9734 -8.9715 -8.0069 -8.0047 -7.4217 -7.4196 -6.0725 -6.0707 -4.6249 -4.6178 -4.1610 -4.1609 1.2751 1.2837 1.8624 1.8853 7.6257 7.6416 9.4386 9.6019 10.6640 10.8811 11.0928 11.1661 14.0630 14.0652 k = 0.3696 0.5146-0.0000 ( 2456 PWs) bands (ev): -8.9726 -8.9710 -8.0069 -8.0049 -7.4219 -7.4197 -6.0715 -6.0698 -4.6249 -4.6176 -4.1610 -4.1610 1.2895 1.2977 1.8339 1.8555 7.6302 7.6437 9.5083 9.6611 10.6683 10.8699 11.0582 11.1330 14.0757 14.0761 k = 0.3623 0.5271-0.0000 ( 2456 PWs) bands (ev): -8.9719 -8.9705 -8.0069 -8.0052 -7.4221 -7.4198 -6.0705 -6.0691 -4.6249 -4.6174 -4.1610 -4.1609 1.3024 1.3099 1.8091 1.8296 7.6343 7.6453 9.5733 9.7082 10.6808 10.8582 11.0238 11.0990 14.0888 14.0897 k = 0.3551 0.5397-0.0000 ( 2466 PWs) bands (ev): -8.9713 -8.9702 -8.0068 -8.0054 -7.4222 -7.4199 -6.0698 -6.0687 -4.6249 -4.6174 -4.1611 -4.1610 1.3135 1.3199 1.7889 1.8084 7.6379 7.6463 9.6316 9.7409 10.7027 10.8464 10.9908 11.0650 14.1014 14.1032 k = 0.3478 0.5522-0.0000 ( 2456 PWs) bands (ev): -8.9708 -8.9700 -8.0066 -8.0056 -7.4222 -7.4200 -6.0690 -6.0683 -4.6248 -4.6172 -4.1610 -4.1609 1.3221 1.3269 1.7740 1.7926 7.6410 7.6467 9.6812 9.7579 10.7335 10.8344 10.9615 11.0327 14.1130 14.1149 k = 0.3406 0.5648-0.0000 ( 2454 PWs) bands (ev): -8.9703 -8.9699 -8.0064 -8.0059 -7.4223 -7.4200 -6.0685 -6.0681 -4.6248 -4.6171 -4.1609 -4.1609 1.3279 1.3306 1.7648 1.7830 7.6435 7.6464 9.7200 9.7593 10.7695 10.8202 10.9402 11.0058 14.1225 14.1239 k = 0.3333 0.5774-0.0000 ( 2454 PWs) bands (ev): -8.9701 -8.9701 -8.0062 -8.0062 -7.4223 -7.4200 -6.0682 -6.0682 -4.6248 -4.6171 -4.1609 -4.1609 1.3308 1.3308 1.7618 1.7798 7.6453 7.6453 9.7463 9.7463 10.8005 10.8005 10.9322 10.9935 14.1274 14.1274 k = 0.3333 0.5774-0.0000 ( 2454 PWs) bands (ev): -8.9701 -8.9701 -8.0062 -8.0062 -7.4223 -7.4200 -6.0682 -6.0682 -4.6248 -4.6171 -4.1609 -4.1609 1.3308 1.3308 1.7618 1.7798 7.6453 7.6453 9.7463 9.7463 10.8005 10.8005 10.9322 10.9935 14.1274 14.1274 k = 0.3261 0.5648-0.0000 ( 2454 PWs) bands (ev): -8.9704 -8.9699 -8.0064 -8.0059 -7.4223 -7.4200 -6.0685 -6.0681 -4.6248 -4.6171 -4.1609 -4.1609 1.3278 1.3310 1.7647 1.7829 7.6434 7.6464 9.7208 9.7589 10.7743 10.8106 10.9403 11.0103 14.1197 14.1213 k = 0.3188 0.5522-0.0000 ( 2454 PWs) bands (ev): -8.9708 -8.9699 -8.0067 -8.0056 -7.4222 -7.4200 -6.0691 -6.0682 -4.6248 -4.6171 -4.1610 -4.1609 1.3222 1.3290 1.7733 1.7918 7.6407 7.6467 9.6848 9.7575 10.7434 10.7963 10.9634 11.0579 14.0939 14.0959 k = 0.3116 0.5397-0.0000 ( 2462 PWs) bands (ev): -8.9716 -8.9702 -8.0069 -8.0052 -7.4221 -7.4199 -6.0700 -6.0686 -4.6249 -4.6174 -4.1611 -4.1611 1.3148 1.3256 1.7868 1.8059 7.6371 7.6461 9.6402 9.7425 10.7103 10.7689 10.9989 11.1235 14.0488 14.0499 k = 0.3043 0.5271-0.0000 ( 2457 PWs) bands (ev): -8.9724 -8.9705 -8.0071 -8.0048 -7.4220 -7.4198 -6.0711 -6.0693 -4.6249 -4.6175 -4.1611 -4.1611 1.3066 1.3217 1.8045 1.8242 7.6326 7.6447 9.5886 9.7153 10.6766 10.7364 11.0444 11.1980 13.9896 13.9898 k = 0.2971 0.5146-0.0000 ( 2461 PWs) bands (ev): -8.9736 -8.9711 -8.0074 -8.0043 -7.4219 -7.4197 -6.0726 -6.0702 -4.6251 -4.6177 -4.1612 -4.1612 1.2984 1.3179 1.8257 1.8461 7.6271 7.6424 9.5313 9.6774 10.6433 10.7025 11.0979 11.2768 13.9211 13.9228 k = 0.2899 0.5020-0.0000 ( 2461 PWs) bands (ev): -8.9749 -8.9719 -8.0075 -8.0038 -7.4216 -7.4195 -6.0744 -6.0715 -4.6251 -4.6180 -4.1613 -4.1613 1.2909 1.3150 1.8496 1.8708 7.6206 7.6391 9.4694 9.6306 10.6111 10.6686 11.1575 11.3578 13.8485 13.8519 k = 0.2826 0.4895-0.0000 ( 2461 PWs) bands (ev): -8.9764 -8.9729 -8.0077 -8.0033 -7.4214 -7.4193 -6.0764 -6.0730 -4.6253 -4.6183 -4.1615 -4.1614 1.2848 1.3135 1.8758 1.8977 7.6132 7.6348 9.4037 9.5764 10.5804 10.6359 11.2214 11.4394 13.7743 13.7797 k = 0.2754 0.4769-0.0000 ( 2465 PWs) bands (ev): -8.9782 -8.9741 -8.0079 -8.0028 -7.4211 -7.4191 -6.0788 -6.0748 -4.6255 -4.6188 -4.1617 -4.1616 1.2805 1.3140 1.9038 1.9264 7.6047 7.6296 9.3350 9.5163 10.5516 10.6049 11.2881 11.5208 13.7002 13.7077 k = 0.2681 0.4644-0.0000 ( 2461 PWs) bands (ev): -8.9802 -8.9755 -8.0080 -8.0022 -7.4209 -7.4189 -6.0814 -6.0769 -4.6256 -4.6191 -4.1619 -4.1618 1.2784 1.3167 1.9331 1.9565 7.5952 7.6234 9.2638 9.4513 10.5251 10.5760 11.3565 11.6010 13.6276 13.6372 k = 0.2609 0.4518-0.0000 ( 2459 PWs) bands (ev): -8.9824 -8.9771 -8.0081 -8.0016 -7.4205 -7.4186 -6.0843 -6.0793 -4.6258 -4.6196 -4.1621 -4.1621 1.2788 1.3220 1.9635 1.9876 7.5846 7.6163 9.1905 9.3825 10.5011 10.5497 11.4254 11.6793 13.5574 13.5691 k = 0.2536 0.4393-0.0000 ( 2459 PWs) bands (ev): -8.9848 -8.9790 -8.0082 -8.0010 -7.4201 -7.4183 -6.0875 -6.0820 -4.6261 -4.6201 -4.1625 -4.1624 1.2820 1.3300 1.9947 2.0196 7.5731 7.6081 9.1157 9.3106 10.4800 10.5262 11.4937 11.7550 13.4904 13.5040 k = 0.2464 0.4267-0.0000 ( 2459 PWs) bands (ev): -8.9875 -8.9811 -8.0081 -8.0002 -7.4196 -7.4178 -6.0910 -6.0850 -4.6264 -4.6207 -4.1629 -4.1628 1.2880 1.3409 2.0265 2.0521 7.5606 7.5991 9.0396 9.2362 10.4619 10.5058 11.5605 11.8273 13.4275 13.4426 k = 0.2391 0.4142-0.0000 ( 2459 PWs) bands (ev): -8.9903 -8.9835 -8.0081 -7.9996 -7.4192 -7.4175 -6.0948 -6.0882 -4.6267 -4.6213 -4.1633 -4.1633 1.2970 1.3548 2.0586 2.0849 7.5471 7.5891 8.9625 9.1598 10.4470 10.4887 11.6249 11.8952 13.3693 13.3854 k = 0.2319 0.4016-0.0000 ( 2463 PWs) bands (ev): -8.9934 -8.9860 -8.0080 -7.9989 -7.4187 -7.4171 -6.0988 -6.0918 -4.6271 -4.6220 -4.1638 -4.1638 1.3090 1.3716 2.0910 2.1180 7.5327 7.5783 8.8847 9.0819 10.4356 10.4752 11.6858 11.9576 13.3167 13.3329 k = 0.2246 0.3891-0.0000 ( 2455 PWs) bands (ev): -8.9966 -8.9887 -8.0078 -7.9981 -7.4181 -7.4166 -6.1030 -6.0955 -4.6274 -4.6227 -4.1644 -4.1643 1.3242 1.3916 2.1235 2.1512 7.5173 7.5666 8.8064 9.0027 10.4279 10.4654 11.7422 12.0134 13.2703 13.2856 k = 0.2174 0.3765-0.0000 ( 2455 PWs) bands (ev): -9.0000 -8.9917 -8.0077 -7.9974 -7.4176 -7.4161 -6.1074 -6.0996 -4.6279 -4.6234 -4.1650 -4.1650 1.3424 1.4145 2.1559 2.1843 7.5011 7.5542 8.7279 8.9226 10.4240 10.4596 11.7932 12.0612 13.2308 13.2436 k = 0.2101 0.3640-0.0000 ( 2463 PWs) bands (ev): -9.0035 -8.9949 -8.0075 -7.9967 -7.4170 -7.4156 -6.1122 -6.1039 -4.6284 -4.6243 -4.1657 -4.1657 1.3636 1.4403 2.1882 2.2172 7.4841 7.5410 8.6492 8.8417 10.4241 10.4578 11.8377 12.1000 13.1984 13.2070 k = 0.2029 0.3514-0.0000 ( 2459 PWs) bands (ev): -9.0072 -8.9982 -8.0072 -7.9960 -7.4164 -7.4151 -6.1170 -6.1084 -4.6289 -4.6251 -4.1664 -4.1664 1.3878 1.4690 2.2202 2.2500 7.4662 7.5273 8.5707 8.7604 10.4284 10.4602 11.8750 12.1288 13.1728 13.1755 k = 0.1957 0.3389-0.0000 ( 2463 PWs) bands (ev): -9.0110 -9.0017 -8.0069 -7.9953 -7.4158 -7.4145 -6.1219 -6.1130 -4.6294 -4.6259 -4.1672 -4.1672 1.4149 1.5004 2.2520 2.2823 7.4476 7.5129 8.4925 8.6786 10.4368 10.4669 11.9044 12.1472 13.1481 13.1528 k = 0.1884 0.3263-0.0000 ( 2459 PWs) bands (ev): -9.0149 -9.0054 -8.0065 -7.9946 -7.4151 -7.4140 -6.1270 -6.1179 -4.6299 -4.6267 -4.1680 -4.1679 1.4447 1.5344 2.2834 2.3143 7.4282 7.4980 8.4147 8.5966 10.4496 10.4780 11.9257 12.1554 13.1235 13.1365 k = 0.1812 0.3138-0.0000 ( 2459 PWs) bands (ev): -9.0189 -9.0092 -8.0060 -7.9938 -7.4144 -7.4133 -6.1322 -6.1228 -4.6305 -4.6276 -4.1688 -4.1688 1.4772 1.5708 2.3144 2.3459 7.4080 7.4827 8.3376 8.5145 10.4669 10.4937 11.9389 12.1542 13.0995 13.1207 k = 0.1739 0.3012-0.0000 ( 2455 PWs) bands (ev): -9.0230 -9.0131 -8.0056 -7.9932 -7.4137 -7.4127 -6.1374 -6.1279 -4.6311 -4.6285 -4.1697 -4.1696 1.5121 1.6093 2.3450 2.3769 7.3871 7.4670 8.2613 8.4324 10.4886 10.5139 11.9447 12.1449 13.0736 13.1020 k = 0.1667 0.2887-0.0000 ( 2451 PWs) bands (ev): -9.0271 -9.0171 -8.0050 -7.9925 -7.4129 -7.4120 -6.1427 -6.1330 -4.6317 -4.6293 -4.1706 -4.1705 1.5493 1.6499 2.3751 2.4075 7.3655 7.4510 8.1861 8.3504 10.5149 10.5388 11.9437 12.1291 13.0428 13.0768 k = 0.1594 0.2761-0.0000 ( 2449 PWs) bands (ev): -9.0312 -9.0211 -8.0044 -7.9918 -7.4122 -7.4114 -6.1478 -6.1381 -4.6324 -4.6303 -4.1716 -4.1715 1.5885 1.6921 2.4048 2.4375 7.3431 7.4347 8.1122 8.2687 10.5458 10.5683 11.9369 12.1082 13.0049 13.0424 k = 0.1522 0.2636-0.0000 ( 2445 PWs) bands (ev): -9.0353 -9.0252 -8.0038 -7.9912 -7.4114 -7.4107 -6.1531 -6.1433 -4.6331 -4.6312 -4.1725 -4.1724 1.6295 1.7357 2.4340 2.4669 7.3199 7.4181 8.0399 8.1874 10.5813 10.6024 11.9254 12.0835 12.9583 12.9974 k = 0.1449 0.2510-0.0000 ( 2445 PWs) bands (ev): -9.0394 -9.0294 -8.0032 -7.9906 -7.4107 -7.4101 -6.1583 -6.1486 -4.6337 -4.6321 -4.1734 -4.1734 1.6720 1.7803 2.4629 2.4958 7.2958 7.4014 7.9695 8.1067 10.6214 10.6413 11.9100 12.0563 12.9025 12.9415 k = 0.1377 0.2385-0.0000 ( 2449 PWs) bands (ev): -9.0435 -9.0336 -8.0026 -7.9901 -7.4100 -7.4095 -6.1634 -6.1538 -4.6344 -4.6330 -4.1744 -4.1743 1.7157 1.8257 2.4915 2.5242 7.2707 7.3845 7.9014 8.0267 10.6661 10.6847 11.8918 12.0274 12.8382 12.8759 k = 0.1304 0.2259-0.0000 ( 2445 PWs) bands (ev): -9.0475 -9.0377 -8.0019 -7.9896 -7.4093 -7.4088 -6.1684 -6.1589 -4.6351 -4.6339 -4.1753 -4.1752 1.7604 1.8713 2.5198 2.5521 7.2445 7.3674 7.8359 7.9478 10.7153 10.7327 11.8716 11.9976 12.7671 12.8027 k = 0.1232 0.2134-0.0000 ( 2445 PWs) bands (ev): -9.0514 -9.0418 -8.0012 -7.9892 -7.4086 -7.4082 -6.1733 -6.1640 -4.6358 -4.6347 -4.1762 -4.1762 1.8055 1.9167 2.5479 2.5795 7.2171 7.3500 7.7734 7.8703 10.7689 10.7852 11.8499 11.9674 12.6911 12.7241 k = 0.1159 0.2008-0.0000 ( 2445 PWs) bands (ev): -9.0552 -9.0459 -8.0005 -7.9888 -7.4080 -7.4076 -6.1781 -6.1690 -4.6364 -4.6355 -4.1771 -4.1771 1.8509 1.9615 2.5759 2.6065 7.1884 7.3322 7.7143 7.7945 10.8268 10.8420 11.8274 11.9374 12.6123 12.6423 k = 0.1087 0.1883-0.0000 ( 2447 PWs) bands (ev): -9.0588 -9.0499 -7.9998 -7.9885 -7.4073 -7.4070 -6.1827 -6.1739 -4.6371 -4.6364 -4.1780 -4.1780 1.8960 2.0052 2.6039 2.6331 7.1584 7.3136 7.6592 7.7211 10.8889 10.9030 11.8045 11.9078 12.5326 12.5595 k = 0.1014 0.1757-0.0000 ( 2447 PWs) bands (ev): -9.0624 -9.0538 -7.9991 -7.9883 -7.4068 -7.4065 -6.1870 -6.1786 -4.6377 -4.6371 -4.1788 -4.1788 1.9404 2.0474 2.6319 2.6593 7.1270 7.2939 7.6083 7.6508 10.9549 10.9680 11.7816 11.8788 12.4538 12.4772 k = 0.0942 0.1632-0.0000 ( 2447 PWs) bands (ev): -9.0657 -9.0575 -7.9984 -7.9880 -7.4062 -7.4060 -6.1911 -6.1831 -4.6383 -4.6379 -4.1796 -4.1796 1.9839 2.0874 2.6599 2.6851 7.0944 7.2724 7.5619 7.5847 11.0247 11.0368 11.7591 11.8506 12.3772 12.3971 k = 0.0870 0.1506-0.0000 ( 2447 PWs) bands (ev): -9.0688 -9.0611 -7.9976 -7.9878 -7.4056 -7.4055 -6.1950 -6.1874 -4.6389 -4.6385 -4.1803 -4.1803 2.0258 2.1251 2.6879 2.7106 7.0610 7.2481 7.5200 7.5242 11.0977 11.1089 11.7370 11.8234 12.3041 12.3204 k = 0.0797 0.1381-0.0000 ( 2449 PWs) bands (ev): -9.0718 -9.0645 -7.9969 -7.9878 -7.4052 -7.4050 -6.1986 -6.1915 -4.6395 -4.6392 -4.1811 -4.1810 2.0659 2.1598 2.7157 2.7356 7.0272 7.2198 7.4708 7.4828 11.1737 11.1839 11.7157 11.7971 12.2354 12.2480 k = 0.0725 0.1255-0.0000 ( 2441 PWs) bands (ev): -9.0744 -9.0678 -7.9961 -7.9877 -7.4046 -7.4045 -6.2019 -6.1952 -4.6400 -4.6398 -4.1817 -4.1817 2.1039 2.1914 2.7433 2.7600 6.9937 7.1865 7.4260 7.4500 11.2521 11.2614 11.6954 11.7719 12.1719 12.1809 k = 0.0652 0.1130-0.0000 ( 2441 PWs) bands (ev): -9.0769 -9.0708 -7.9953 -7.9876 -7.4041 -7.4040 -6.2049 -6.1988 -4.6405 -4.6403 -4.1823 -4.1823 2.1392 2.2197 2.7702 2.7838 6.9613 7.1483 7.3903 7.4213 11.3322 11.3405 11.6762 11.7476 12.1141 12.1198 k = 0.0580 0.1004-0.0000 ( 2437 PWs) bands (ev): -9.0791 -9.0736 -7.9946 -7.9876 -7.4037 -7.4036 -6.2076 -6.2021 -4.6410 -4.6408 -4.1828 -4.1828 2.1718 2.2443 2.7961 2.8066 6.9308 7.1064 7.3630 7.3964 11.4129 11.4204 11.6583 11.7244 12.0625 12.0652 k = 0.0507 0.0879-0.0000 ( 2429 PWs) bands (ev): -9.0810 -9.0761 -7.9938 -7.9876 -7.4033 -7.4032 -6.2100 -6.2051 -4.6413 -4.6412 -4.1832 -4.1832 2.2013 2.2654 2.8205 2.8282 6.9031 7.0629 7.3425 7.3750 11.4931 11.4996 11.6421 11.7023 12.0174 12.0176 k = 0.0435 0.0753-0.0000 ( 2419 PWs) bands (ev): -9.0826 -9.0784 -7.9931 -7.9877 -7.4029 -7.4028 -6.2120 -6.2077 -4.6416 -4.6415 -4.1836 -4.1836 2.2276 2.2829 2.8430 2.8482 6.8790 7.0198 7.3272 7.3567 11.5708 11.5763 11.6282 11.6818 11.9775 11.9790 k = 0.0362 0.0628-0.0000 ( 2425 PWs) bands (ev): -9.0840 -9.0804 -7.9924 -7.9879 -7.4026 -7.4026 -6.2137 -6.2101 -4.6419 -4.6419 -4.1840 -4.1840 2.2506 2.2969 2.8630 2.8662 6.8593 6.9790 7.3160 7.3413 11.6134 11.6434 11.6470 11.6677 11.9450 11.9476 k = 0.0290 0.0502-0.0000 ( 2429 PWs) bands (ev): -9.0850 -9.0821 -7.9918 -7.9881 -7.4023 -7.4023 -6.2150 -6.2122 -4.6422 -4.6422 -4.1843 -4.1843 2.2702 2.3073 2.8800 2.8817 6.8445 6.9417 7.3080 7.3286 11.6047 11.6413 11.7121 11.7170 11.9208 11.9236 k = 0.0217 0.0377-0.0000 ( 2429 PWs) bands (ev): -9.0858 -9.0836 -7.9912 -7.9884 -7.4022 -7.4022 -6.2160 -6.2138 -4.6424 -4.6424 -4.1845 -4.1845 2.2865 2.3143 2.8937 2.8944 6.8352 6.9090 7.3027 7.3183 11.5980 11.6264 11.7663 11.7692 11.9059 11.9081 k = 0.0145 0.0251-0.0000 ( 2433 PWs) bands (ev): -9.0862 -9.0847 -7.9906 -7.9888 -7.4020 -7.4020 -6.2166 -6.2151 -4.6426 -4.6426 -4.1847 -4.1847 2.2994 2.3180 2.9036 2.9038 6.8319 6.8815 7.2999 7.3103 11.5942 11.6136 11.8031 11.8044 11.9019 11.9030 k = 0.0072 0.0126-0.0000 ( 2433 PWs) bands (ev): -9.0863 -9.0856 -7.9901 -7.9892 -7.4020 -7.4020 -6.2168 -6.2160 -4.6427 -4.6427 -4.1848 -4.1848 2.3090 2.3183 2.9096 2.9097 6.8349 6.8597 7.2993 7.3045 11.5939 11.6036 11.8204 11.8206 11.9064 11.9066 k = 0.0000 0.0000 0.0000 ( 2439 PWs) bands (ev): -9.0861 -9.0861 -7.9897 -7.9897 -7.4020 -7.4020 -6.2166 -6.2166 -4.6427 -4.6427 -4.1849 -4.1849 2.3153 2.3153 2.9117 2.9117 6.8441 6.8441 7.3009 7.3009 11.5970 11.5970 11.8245 11.8245 11.9098 11.9098 k = 0.0000 0.0000 0.0000 ( 2439 PWs) bands (ev): -9.0861 -9.0861 -7.9897 -7.9897 -7.4020 -7.4020 -6.2166 -6.2166 -4.6427 -4.6427 -4.1849 -4.1849 2.3153 2.3153 2.9117 2.9117 6.8441 6.8441 7.3009 7.3009 11.5970 11.5970 11.8245 11.8245 11.9098 11.9098 k = 0.0000 0.0000 0.0146 ( 2433 PWs) bands (ev): -9.0850 -9.0850 -7.9904 -7.9904 -7.4027 -7.4027 -6.2166 -6.2166 -4.6427 -4.6427 -4.1848 -4.1848 2.3174 2.3174 2.9138 2.9138 6.7858 6.7858 7.3504 7.3504 11.6091 11.6091 11.8254 11.8254 11.9107 11.9107 k = 0.0000 0.0000 0.0291 ( 2433 PWs) bands (ev): -9.0819 -9.0819 -7.9927 -7.9927 -7.4051 -7.4051 -6.2167 -6.2167 -4.6427 -4.6427 -4.1848 -4.1848 2.3237 2.3237 2.9202 2.9202 6.6528 6.6528 7.4573 7.4573 11.6452 11.6452 11.8282 11.8282 11.9134 11.9134 k = 0.0000 0.0000 0.0437 ( 2433 PWs) bands (ev): -9.0767 -9.0767 -7.9964 -7.9964 -7.4090 -7.4090 -6.2168 -6.2168 -4.6427 -4.6427 -4.1848 -4.1848 2.3342 2.3342 2.9309 2.9309 6.4884 6.4884 7.5787 7.5787 11.7047 11.7047 11.8328 11.8328 11.9180 11.9180 k = 0.0000 0.0000 0.0582 ( 2433 PWs) bands (ev): -9.0694 -9.0694 -8.0017 -8.0017 -7.4144 -7.4144 -6.2169 -6.2169 -4.6427 -4.6427 -4.1848 -4.1848 2.3487 2.3487 2.9459 2.9459 6.3085 6.3085 7.6998 7.6998 11.7866 11.7866 11.8393 11.8393 11.9244 11.9244 k = 0.0000 0.0000 0.0728 ( 2433 PWs) bands (ev): -9.0601 -9.0601 -8.0084 -8.0084 -7.4213 -7.4213 -6.2172 -6.2172 -4.6427 -4.6427 -4.1847 -4.1847 2.3673 2.3673 2.9649 2.9649 6.1192 6.1192 7.8155 7.8155 11.8475 11.8475 11.8896 11.8896 11.9327 11.9327 k = 0.0000 0.0000 0.0873 ( 2433 PWs) bands (ev): -9.0488 -9.0488 -8.0165 -8.0165 -7.4297 -7.4297 -6.2174 -6.2174 -4.6427 -4.6427 -4.1847 -4.1847 2.3899 2.3899 2.9881 2.9881 5.9235 5.9235 7.9243 7.9243 11.8576 11.8576 11.9427 11.9427 12.0121 12.0121 k = 0.0000 0.0000 0.1019 ( 2433 PWs) bands (ev): -9.0355 -9.0355 -8.0259 -8.0259 -7.4394 -7.4394 -6.2176 -6.2176 -4.6427 -4.6427 -4.1846 -4.1846 2.4163 2.4163 3.0153 3.0153 5.7234 5.7234 8.0261 8.0261 11.8695 11.8695 11.9545 11.9545 12.1523 12.1523 k = 0.0000 0.0000 0.1164 ( 2433 PWs) bands (ev): -9.0204 -9.0204 -8.0365 -8.0365 -7.4505 -7.4505 -6.2179 -6.2179 -4.6428 -4.6428 -4.1846 -4.1846 2.4463 2.4463 3.0463 3.0463 5.5201 5.5201 8.1210 8.1210 11.8832 11.8832 11.9682 11.9682 12.3080 12.3080 k = 0.0000 0.0000 0.1310 ( 2457 PWs) bands (ev): -9.0034 -9.0034 -8.0485 -8.0485 -7.4630 -7.4630 -6.2182 -6.2182 -4.6429 -4.6429 -4.1846 -4.1846 2.4798 2.4798 3.0811 3.0811 5.3150 5.3150 8.2098 8.2098 11.8986 11.8986 11.9835 11.9835 12.4769 12.4769 k = 0.0000 0.0000 0.1455 ( 2445 PWs) bands (ev): -8.9846 -8.9846 -8.0613 -8.0613 -7.4764 -7.4764 -6.2183 -6.2183 -4.6428 -4.6428 -4.1844 -4.1844 2.5165 2.5165 3.1196 3.1196 5.1090 5.1090 8.2932 8.2932 11.9158 11.9158 12.0006 12.0006 12.6566 12.6566 k = 0.0000 0.0000 0.1601 ( 2457 PWs) bands (ev): -8.9643 -8.9643 -8.0752 -8.0752 -7.4910 -7.4910 -6.2187 -6.2187 -4.6428 -4.6428 -4.1843 -4.1843 2.5563 2.5563 3.1615 3.1615 4.9031 4.9031 8.3720 8.3720 11.9347 11.9347 12.0194 12.0194 12.8441 12.8441 k = 0.0000 0.0000 0.1746 ( 2451 PWs) bands (ev): -8.9422 -8.9422 -8.0897 -8.0897 -7.5064 -7.5064 -6.2187 -6.2187 -4.6428 -4.6428 -4.1842 -4.1842 2.5987 2.5987 3.2067 3.2067 4.6981 4.6981 8.4471 8.4471 11.9553 11.9553 12.0399 12.0399 13.0355 13.0355 k = 0.0000 0.0000 0.1892 ( 2451 PWs) bands (ev): -8.9188 -8.9188 -8.1051 -8.1051 -7.5228 -7.5228 -6.2188 -6.2188 -4.6428 -4.6428 -4.1841 -4.1841 2.6432 2.6432 3.2550 3.2550 4.4950 4.4950 8.5192 8.5192 11.9775 11.9775 12.0621 12.0621 13.2244 13.2244 k = 0.0000 0.0000 0.2037 ( 2463 PWs) bands (ev): -8.8940 -8.8940 -8.1210 -8.1210 -7.5399 -7.5399 -6.2188 -6.2188 -4.6430 -4.6430 -4.1842 -4.1842 2.6893 2.6893 3.3063 3.3063 4.2947 4.2947 8.5891 8.5891 12.0013 12.0013 12.0858 12.0858 13.3926 13.3926 k = 0.0000 0.0000 0.2183 ( 2469 PWs) bands (ev): -8.8680 -8.8680 -8.1373 -8.1373 -7.5577 -7.5577 -6.2188 -6.2188 -4.6430 -4.6430 -4.1841 -4.1841 2.7360 2.7360 3.3603 3.3603 4.0986 4.0986 8.6572 8.6572 12.0267 12.0267 12.1111 12.1111 13.4689 13.4689 k = 0.0000 0.0000 0.2329 ( 2469 PWs) bands (ev): -8.8409 -8.8409 -8.1539 -8.1539 -7.5760 -7.5760 -6.2186 -6.2186 -4.6430 -4.6430 -4.1839 -4.1839 2.7817 2.7817 3.4169 3.4169 3.9085 3.9085 8.7242 8.7242 12.0536 12.0536 12.1379 12.1379 13.3895 13.3895 k = 0.0000 0.0000 0.2474 ( 2469 PWs) bands (ev): -8.8130 -8.8130 -8.1706 -8.1706 -7.5948 -7.5948 -6.2183 -6.2183 -4.6430 -4.6430 -4.1838 -4.1838 2.8235 2.8235 3.4756 3.4756 3.7276 3.7276 8.7904 8.7904 12.0819 12.0819 12.1661 12.1661 13.2521 13.2521 k = 0.0000 0.0000 0.2620 ( 2469 PWs) bands (ev): -8.7845 -8.7845 -8.1873 -8.1873 -7.6139 -7.6139 -6.2178 -6.2178 -4.6430 -4.6430 -4.1837 -4.1837 2.8554 2.8554 3.5364 3.5364 3.5620 3.5620 8.8562 8.8562 12.1116 12.1116 12.1958 12.1958 13.1024 13.1024 k = 0.0000 0.0000 0.2765 ( 2469 PWs) bands (ev): -8.7555 -8.7555 -8.2036 -8.2036 -7.6332 -7.6332 -6.2172 -6.2172 -4.6430 -4.6430 -4.1836 -4.1836 2.8646 2.8646 3.4247 3.4247 3.5990 3.5990 8.9219 8.9219 12.1425 12.1425 12.2267 12.2267 12.9504 12.9504 k = 0.0000 0.0000 0.2911 ( 2469 PWs) bands (ev): -8.7265 -8.7265 -8.2194 -8.2194 -7.6526 -7.6526 -6.2164 -6.2164 -4.6429 -4.6429 -4.1835 -4.1835 2.8300 2.8300 3.3369 3.3369 3.6630 3.6630 8.9878 8.9878 12.1746 12.1746 12.2588 12.2588 12.7992 12.7992 k = 0.0000 0.0000 0.3056 ( 2469 PWs) bands (ev): -8.6977 -8.6977 -8.2343 -8.2343 -7.6720 -7.6720 -6.2153 -6.2153 -4.6429 -4.6429 -4.1833 -4.1833 2.7402 2.7402 3.3102 3.3102 3.7283 3.7283 9.0540 9.0540 12.2077 12.2077 12.2921 12.2921 12.6501 12.6501 k = 0.0000 0.0000 0.3202 ( 2457 PWs) bands (ev): -8.6696 -8.6696 -8.2480 -8.2480 -7.6912 -7.6912 -6.2139 -6.2139 -4.6429 -4.6429 -4.1832 -4.1832 2.6122 2.6122 3.3274 3.3274 3.7944 3.7944 9.1206 9.1206 12.2417 12.2417 12.3264 12.3264 12.5038 12.5038 k = 0.0000 0.0000 0.3347 ( 2457 PWs) bands (ev): -8.6427 -8.6427 -8.2601 -8.2601 -7.7103 -7.7103 -6.2125 -6.2125 -4.6429 -4.6429 -4.1831 -4.1831 2.4676 2.4676 3.3673 3.3673 3.8611 3.8611 9.1877 9.1877 12.2761 12.2761 12.3610 12.3610 12.3615 12.3615 k = 0.0000 0.0000 0.3493 ( 2457 PWs) bands (ev): -8.6175 -8.6175 -8.2701 -8.2701 -7.7291 -7.7291 -6.2108 -6.2108 -4.6429 -4.6429 -4.1830 -4.1830 2.3179 2.3179 3.4182 3.4182 3.9280 3.9280 9.2554 9.2554 12.2219 12.2219 12.3098 12.3098 12.3974 12.3974 k = 0.0000 0.0000 0.3638 ( 2457 PWs) bands (ev): -8.5949 -8.5949 -8.2773 -8.2773 -7.7475 -7.7475 -6.2090 -6.2090 -4.6429 -4.6429 -4.1828 -4.1828 2.1686 2.1686 3.4747 3.4747 3.9948 3.9948 9.3235 9.3235 12.0871 12.0871 12.3339 12.3339 12.4182 12.4182 k = 0.0000 0.0000 0.3784 ( 2457 PWs) bands (ev): -8.5755 -8.5755 -8.2811 -8.2811 -7.7653 -7.7653 -6.2070 -6.2070 -4.6428 -4.6428 -4.1827 -4.1827 2.0227 2.0227 3.5338 3.5338 4.0612 4.0612 9.3920 9.3920 11.9570 11.9570 12.2601 12.2601 12.3980 12.3980 k = 0.0000 0.0000 0.3929 ( 2463 PWs) bands (ev): -8.5601 -8.5601 -8.2809 -8.2809 -7.7826 -7.7826 -6.2049 -6.2049 -4.6428 -4.6428 -4.1826 -4.1826 1.8816 1.8816 3.5940 3.5940 4.1266 4.1266 9.4608 9.4608 11.8319 11.8319 12.1393 12.1393 12.4301 12.4301 k = 0.0000 0.0000 0.4075 ( 2464 PWs) bands (ev): -8.5490 -8.5490 -8.2765 -8.2765 -7.7991 -7.7991 -6.2025 -6.2025 -4.6428 -4.6428 -4.1825 -4.1825 1.7464 1.7464 3.6541 3.6541 4.1907 4.1907 9.5296 9.5296 11.7121 11.7121 12.0204 12.0204 12.4659 12.4659 k = 0.0000 0.0000 0.4220 ( 2446 PWs) bands (ev): -8.5422 -8.5422 -8.2679 -8.2679 -7.8148 -7.8148 -6.1998 -6.1998 -4.6427 -4.6427 -4.1823 -4.1823 1.6179 1.6179 3.7135 3.7135 4.2532 4.2532 9.5984 9.5984 11.5981 11.5981 11.9065 11.9065 12.5021 12.5021 k = 0.0000 0.0000 0.4366 ( 2446 PWs) bands (ev): -8.5392 -8.5392 -8.2559 -8.2559 -7.8297 -7.8297 -6.1972 -6.1972 -4.6427 -4.6427 -4.1822 -4.1822 1.4967 1.4967 3.7713 3.7713 4.3135 4.3135 9.6666 9.6666 11.4903 11.4903 11.7986 11.7986 12.5381 12.5381 k = 0.0000 0.0000 0.4512 ( 2458 PWs) bands (ev): -8.5394 -8.5394 -8.2414 -8.2414 -7.8438 -7.8438 -6.1945 -6.1945 -4.6428 -4.6428 -4.1822 -4.1822 1.3833 1.3833 3.8271 3.8271 4.3713 4.3713 9.7339 9.7339 11.3891 11.3891 11.6971 11.6971 12.5734 12.5734 k = 0.0000 0.0000 0.4657 ( 2458 PWs) bands (ev): -8.5416 -8.5416 -8.2254 -8.2254 -7.8568 -7.8568 -6.1917 -6.1917 -4.6427 -4.6427 -4.1821 -4.1821 1.2782 1.2782 3.8801 3.8801 4.4260 4.4260 9.7998 9.7998 11.2948 11.2948 11.6025 11.6025 12.6075 12.6075 k = 0.0000 0.0000 0.4803 ( 2464 PWs) bands (ev): -8.5453 -8.5453 -8.2088 -8.2088 -7.8687 -7.8687 -6.1891 -6.1891 -4.6427 -4.6427 -4.1821 -4.1821 1.1818 1.1818 3.9300 3.9300 4.4773 4.4773 9.8638 9.8638 11.2080 11.2080 11.5153 11.5153 12.6402 12.6402 k = 0.0000 0.0000 0.4948 ( 2464 PWs) bands (ev): -8.5497 -8.5497 -8.1924 -8.1924 -7.8796 -7.8796 -6.1864 -6.1864 -4.6427 -4.6427 -4.1820 -4.1820 1.0945 1.0945 3.9761 3.9761 4.5247 4.5247 9.9250 9.9250 11.1289 11.1289 11.4359 11.4359 12.6709 12.6709 k = 0.0000 0.0000 0.5094 ( 2476 PWs) bands (ev): -8.5546 -8.5546 -8.1767 -8.1767 -7.8894 -7.8894 -6.1840 -6.1840 -4.6427 -4.6427 -4.1820 -4.1820 1.0165 1.0165 4.0181 4.0181 4.5677 4.5677 9.9828 9.9828 11.0580 11.0580 11.3646 11.3646 12.6993 12.6993 k = 0.0000 0.0000 0.5239 ( 2476 PWs) bands (ev): -8.5592 -8.5592 -8.1623 -8.1623 -7.8979 -7.8979 -6.1816 -6.1816 -4.6427 -4.6427 -4.1819 -4.1819 0.9483 0.9483 4.0555 4.0555 4.6060 4.6060 10.0361 10.0361 10.9956 10.9956 11.3020 11.3020 12.7251 12.7251 k = 0.0000 0.0000 0.5385 ( 2470 PWs) bands (ev): -8.5635 -8.5635 -8.1496 -8.1496 -7.9051 -7.9051 -6.1793 -6.1793 -4.6427 -4.6427 -4.1818 -4.1818 0.8901 0.8901 4.0879 4.0879 4.6392 4.6392 10.0839 10.0839 10.9422 10.9422 11.2483 11.2483 12.7477 12.7477 k = 0.0000 0.0000 0.5530 ( 2470 PWs) bands (ev): -8.5672 -8.5672 -8.1388 -8.1388 -7.9111 -7.9111 -6.1775 -6.1775 -4.6427 -4.6427 -4.1818 -4.1818 0.8421 0.8421 4.1149 4.1149 4.6668 4.6668 10.1252 10.1252 10.8980 10.8980 11.2038 11.2038 12.7668 12.7668 k = 0.0000 0.0000 0.5676 ( 2470 PWs) bands (ev): -8.5703 -8.5703 -8.1302 -8.1302 -7.9158 -7.9158 -6.1761 -6.1761 -4.6426 -4.6426 -4.1818 -4.1818 0.8046 0.8046 4.1362 4.1362 4.6886 4.6886 10.1587 10.1587 10.8633 10.8633 11.1689 11.1689 12.7838 12.7838 k = 0.0000 0.0000 0.5821 ( 2482 PWs) bands (ev): -8.5727 -8.5727 -8.1238 -8.1238 -7.9194 -7.9194 -6.1749 -6.1749 -4.6428 -4.6428 -4.1819 -4.1819 0.7776 0.7776 4.1517 4.1517 4.7044 4.7044 10.1836 10.1836 10.8384 10.8384 11.1438 11.1438 12.7465 12.7465 k = 0.0000 0.0000 0.5967 ( 2482 PWs) bands (ev): -8.5740 -8.5740 -8.1200 -8.1200 -7.9214 -7.9214 -6.1742 -6.1742 -4.6428 -4.6428 -4.1819 -4.1819 0.7614 0.7614 4.1610 4.1610 4.7139 4.7139 10.1989 10.1989 10.8234 10.8234 11.1287 11.1287 12.7237 12.7237 k = 0.0000 0.0000 0.6112 ( 2476 PWs) bands (ev): -8.5745 -8.5745 -8.1187 -8.1187 -7.9221 -7.9221 -6.1739 -6.1739 -4.6428 -4.6428 -4.1819 -4.1819 0.7560 0.7560 4.1641 4.1641 4.7171 4.7171 10.2040 10.2040 10.8183 10.8183 11.1237 11.1237 12.7161 12.7161 k = 0.0000 0.0000 0.6112 ( 2476 PWs) bands (ev): -8.5745 -8.5745 -8.1187 -8.1187 -7.9221 -7.9221 -6.1739 -6.1739 -4.6428 -4.6428 -4.1819 -4.1819 0.7560 0.7560 4.1641 4.1641 4.7171 4.7171 10.2040 10.2040 10.8183 10.8183 11.1237 11.1237 12.7161 12.7161 k = 0.0125 0.0072 0.6112 ( 2476 PWs) bands (ev): -8.5757 -8.5734 -8.1195 -8.1176 -7.9221 -7.9221 -6.1741 -6.1736 -4.6427 -4.6427 -4.1818 -4.1818 0.7554 0.7581 4.1614 4.1641 4.7155 4.7155 10.1986 10.2030 10.8130 10.8198 11.1192 11.1193 12.7228 12.7319 k = 0.0250 0.0144 0.6112 ( 2472 PWs) bands (ev): -8.5768 -8.5723 -8.1200 -8.1162 -7.9221 -7.9221 -6.1742 -6.1732 -4.6426 -4.6426 -4.1817 -4.1817 0.7563 0.7617 4.1560 4.1614 4.7106 4.7106 10.1865 10.1945 10.8050 10.8176 11.1066 11.1071 12.7507 12.7681 k = 0.0375 0.0217 0.6112 ( 2466 PWs) bands (ev): -8.5780 -8.5713 -8.1201 -8.1145 -7.9222 -7.9222 -6.1740 -6.1727 -4.6424 -4.6424 -4.1815 -4.1815 0.7587 0.7668 4.1478 4.1559 4.7026 4.7027 10.1665 10.1762 10.7969 10.8128 11.0879 11.0893 12.7742 12.7813 k = 0.0500 0.0289 0.6112 ( 2462 PWs) bands (ev): -8.5792 -8.5703 -8.1199 -8.1126 -7.9223 -7.9223 -6.1739 -6.1720 -4.6422 -4.6422 -4.1812 -4.1812 0.7625 0.7733 4.1368 4.1477 4.6916 4.6918 10.1367 10.1454 10.7917 10.8076 11.0658 11.0684 12.7530 12.7591 k = 0.0625 0.0361 0.6112 ( 2462 PWs) bands (ev): -8.5804 -8.5695 -8.1194 -8.1103 -7.9225 -7.9225 -6.1735 -6.1713 -4.6419 -4.6419 -4.1809 -4.1809 0.7679 0.7813 4.1230 4.1368 4.6780 4.6782 10.0948 10.1002 10.7920 10.8042 11.0434 11.0470 12.7196 12.7272 k = 0.0750 0.0433 0.6112 ( 2462 PWs) bands (ev): -8.5817 -8.5688 -8.1185 -8.1078 -7.9227 -7.9227 -6.1730 -6.1704 -4.6416 -4.6416 -4.1806 -4.1806 0.7747 0.7907 4.1062 4.1230 4.6619 4.6624 10.0399 10.0401 10.7980 10.8037 11.0234 11.0278 12.6794 12.6889 k = 0.0875 0.0505 0.6112 ( 2466 PWs) bands (ev): -8.5830 -8.5682 -8.1173 -8.1051 -7.9230 -7.9230 -6.1725 -6.1694 -4.6413 -4.6413 -4.1802 -4.1802 0.7829 0.8016 4.0866 4.1065 4.6437 4.6445 9.9662 9.9719 10.8048 10.8067 11.0096 11.0149 12.6348 12.6465 k = 0.1000 0.0577 0.6112 ( 2462 PWs) bands (ev): -8.5842 -8.5676 -8.1158 -8.1020 -7.9233 -7.9233 -6.1717 -6.1682 -4.6409 -4.6409 -4.1798 -4.1798 0.7925 0.8138 4.0640 4.0871 4.6239 4.6250 9.8807 9.8923 10.8036 10.8119 11.0061 11.0136 12.5878 12.6021 k = 0.1125 0.0650 0.6112 ( 2460 PWs) bands (ev): -8.5855 -8.5672 -8.1139 -8.0988 -7.9237 -7.9237 -6.1708 -6.1670 -4.6404 -4.6404 -4.1792 -4.1792 0.8035 0.8274 4.0385 4.0649 4.6027 4.6042 9.7861 9.8029 10.7955 10.8074 11.0165 11.0286 12.5404 12.5579 k = 0.1250 0.0722 0.6112 ( 2464 PWs) bands (ev): -8.5867 -8.5669 -8.1117 -8.0954 -7.9242 -7.9242 -6.1699 -6.1657 -4.6400 -4.6400 -4.1787 -4.1787 0.8159 0.8423 4.0101 4.0398 4.5806 4.5825 9.6847 9.7058 10.7791 10.7918 11.0409 11.0590 12.4944 12.5158 k = 0.1375 0.0794 0.6112 ( 2460 PWs) bands (ev): -8.5879 -8.5668 -8.1092 -8.0919 -7.9247 -7.9247 -6.1688 -6.1643 -4.6394 -4.6394 -4.1781 -4.1781 0.8295 0.8584 3.9789 4.0121 4.5579 4.5603 9.5785 9.6031 10.7558 10.7681 11.0756 11.0996 12.4518 12.4781 k = 0.1500 0.0866 0.6112 ( 2464 PWs) bands (ev): -8.5890 -8.5667 -8.1065 -8.0882 -7.9252 -7.9252 -6.1677 -6.1628 -4.6389 -4.6389 -4.1775 -4.1775 0.8444 0.8758 3.9450 3.9816 4.5349 4.5378 9.4691 9.4965 10.7278 10.7393 11.1163 11.1449 12.4148 12.4473 k = 0.1625 0.0938 0.6112 ( 2460 PWs) bands (ev): -8.5901 -8.5667 -8.1034 -8.0843 -7.9258 -7.9257 -6.1664 -6.1613 -4.6383 -4.6383 -4.1768 -4.1768 0.8606 0.8943 3.9087 3.9486 4.5119 4.5153 9.3578 9.3873 10.6967 10.7072 11.1586 11.1900 12.3857 12.4260 k = 0.1750 0.1010 0.6112 ( 2460 PWs) bands (ev): -8.5911 -8.5669 -8.1001 -8.0803 -7.9264 -7.9264 -6.1650 -6.1597 -4.6377 -4.6376 -4.1761 -4.1760 0.8779 0.9140 3.8700 3.9133 4.4891 4.4930 9.2456 9.2767 10.6636 10.6733 11.1988 11.2311 12.3671 12.4170 k = 0.1875 0.1083 0.6112 ( 2452 PWs) bands (ev): -8.5921 -8.5671 -8.0966 -8.0762 -7.9271 -7.9270 -6.1636 -6.1580 -4.6370 -4.6369 -4.1752 -4.1752 0.8963 0.9346 3.8294 3.8759 4.4667 4.4710 9.1333 9.1656 10.6293 10.6381 11.2334 11.2644 12.3615 12.4230 k = 0.2000 0.1155 0.6112 ( 2448 PWs) bands (ev): -8.5930 -8.5675 -8.0928 -8.0720 -7.9278 -7.9277 -6.1621 -6.1564 -4.6363 -4.6362 -4.1744 -4.1744 0.9158 0.9562 3.7870 3.8366 4.4448 4.4495 9.0217 9.0548 10.5943 10.6023 11.2595 11.2876 12.3709 12.4457 k = 0.2125 0.1227 0.6112 ( 2444 PWs) bands (ev): -8.5938 -8.5680 -8.0889 -8.0678 -7.9286 -7.9284 -6.1605 -6.1546 -4.6356 -4.6355 -4.1736 -4.1735 0.9362 0.9787 3.7433 3.7957 4.4235 4.4286 8.9114 8.9449 10.5589 10.5661 11.2753 11.2993 12.3965 12.4856 k = 0.2250 0.1299 0.6112 ( 2440 PWs) bands (ev): -8.5946 -8.5686 -8.0847 -8.0635 -7.9294 -7.9292 -6.1588 -6.1528 -4.6349 -4.6348 -4.1727 -4.1726 0.9575 1.0019 3.6984 3.7536 4.4029 4.4083 8.8028 8.8366 10.5234 10.5300 11.2800 11.2997 12.4378 12.5419 k = 0.2375 0.1371 0.6112 ( 2438 PWs) bands (ev): -8.5952 -8.5692 -8.0805 -8.0593 -7.9302 -7.9300 -6.1571 -6.1511 -4.6342 -4.6341 -4.1718 -4.1717 0.9797 1.0258 3.6528 3.7105 4.3831 4.3887 8.6964 8.7301 10.4882 10.4941 11.2745 11.2901 12.4931 12.6120 k = 0.2500 0.1443 0.6112 ( 2434 PWs) bands (ev): -8.5958 -8.5699 -8.0761 -8.0550 -7.9310 -7.9308 -6.1554 -6.1494 -4.6335 -4.6333 -4.1709 -4.1708 1.0025 1.0503 3.6068 3.6667 4.3640 4.3697 8.5927 8.6261 10.4534 10.4588 11.2603 11.2723 12.5591 12.6924 k = 0.2625 0.1516 0.6112 ( 2430 PWs) bands (ev): -8.5963 -8.5707 -8.0716 -8.0508 -7.9319 -7.9316 -6.1537 -6.1476 -4.6328 -4.6326 -4.1700 -4.1700 1.0260 1.0751 3.5608 3.6225 4.3457 4.3515 8.4918 8.5249 10.4194 10.4242 11.2392 11.2483 12.6319 12.7783 k = 0.2750 0.1588 0.6112 ( 2442 PWs) bands (ev): -8.5968 -8.5716 -8.0671 -8.0466 -7.9329 -7.9326 -6.1520 -6.1460 -4.6322 -4.6320 -4.1692 -4.1692 1.0500 1.1003 3.5149 3.5782 4.3283 4.3341 8.3942 8.4267 10.3861 10.3905 11.2133 11.2202 12.7066 12.8636 k = 0.2875 0.1660 0.6112 ( 2444 PWs) bands (ev): -8.5972 -8.5726 -8.0626 -8.0425 -7.9339 -7.9335 -6.1503 -6.1444 -4.6315 -4.6314 -4.1684 -4.1683 1.0744 1.1256 3.4696 3.5341 4.3116 4.3174 8.3003 8.3320 10.3539 10.3578 11.1841 11.1892 12.7779 12.9401 k = 0.3000 0.1732 0.6112 ( 2440 PWs) bands (ev): -8.5974 -8.5736 -8.0579 -8.0384 -7.9349 -7.9344 -6.1486 -6.1428 -4.6308 -4.6307 -4.1675 -4.1674 1.0991 1.1509 3.4251 3.4905 4.2957 4.3014 8.2101 8.2409 10.3229 10.3264 11.1530 11.1568 12.8399 12.9987 k = 0.3125 0.1804 0.6112 ( 2440 PWs) bands (ev): -8.5976 -8.5746 -8.0534 -8.0345 -7.9360 -7.9354 -6.1469 -6.1412 -4.6302 -4.6300 -4.1667 -4.1666 1.1239 1.1760 3.3818 3.4475 4.2808 4.2863 8.1241 8.1539 10.2931 10.2963 11.1210 11.1238 12.8879 13.0334 k = 0.3250 0.1876 0.6112 ( 2440 PWs) bands (ev): -8.5978 -8.5757 -8.0488 -8.0306 -7.9371 -7.9364 -6.1452 -6.1397 -4.6296 -4.6295 -4.1659 -4.1658 1.1487 1.2008 3.3399 3.4055 4.2666 4.2721 8.0425 8.0710 10.2648 10.2676 11.0890 11.0910 12.9200 13.0456 k = 0.3375 0.1949 0.6112 ( 2442 PWs) bands (ev): -8.5978 -8.5769 -8.0443 -8.0270 -7.9382 -7.9375 -6.1435 -6.1383 -4.6290 -4.6289 -4.1651 -4.1650 1.1733 1.2249 3.2997 3.3646 4.2534 4.2586 7.9654 7.9926 10.2380 10.2405 11.0576 11.0591 12.9372 13.0421 k = 0.3500 0.2021 0.6112 ( 2438 PWs) bands (ev): -8.5977 -8.5779 -8.0399 -8.0234 -7.9392 -7.9384 -6.1420 -6.1370 -4.6285 -4.6283 -4.1643 -4.1643 1.1976 1.2483 3.2616 3.3252 4.2410 4.2460 7.8932 7.9190 10.2128 10.2150 11.0273 11.0283 12.9428 13.0292 k = 0.3625 0.2093 0.6112 ( 2434 PWs) bands (ev): -8.5975 -8.5791 -8.0356 -8.0201 -7.9404 -7.9395 -6.1404 -6.1357 -4.6279 -4.6277 -4.1636 -4.1635 1.2214 1.2708 3.2256 3.2874 4.2296 4.2344 7.8261 7.8502 10.1894 10.1913 10.9985 10.9992 12.9404 13.0116 k = 0.3750 0.2165 0.6112 ( 2434 PWs) bands (ev): -8.5973 -8.5803 -8.0314 -8.0170 -7.9415 -7.9405 -6.1390 -6.1346 -4.6274 -4.6273 -4.1629 -4.1628 1.2444 1.2919 3.1921 3.2514 4.2191 4.2236 7.7642 7.7865 10.1677 10.1694 10.9715 10.9719 12.9330 12.9918 k = 0.3875 0.2237 0.6112 ( 2434 PWs) bands (ev): -8.5970 -8.5814 -8.0274 -8.0141 -7.9426 -7.9416 -6.1376 -6.1336 -4.6270 -4.6268 -4.1623 -4.1622 1.2666 1.3117 3.1613 3.2175 4.2096 4.2137 7.7077 7.7282 10.1479 10.1494 10.9465 10.9468 12.9229 12.9716 k = 0.4000 0.2309 0.6112 ( 2430 PWs) bands (ev): -8.5966 -8.5826 -8.0236 -8.0115 -7.9436 -7.9426 -6.1363 -6.1326 -4.6265 -4.6264 -4.1617 -4.1617 1.2876 1.3297 3.1336 3.1859 4.2011 4.2048 7.6568 7.6753 10.1301 10.1314 10.9237 10.9239 12.9117 12.9520 k = 0.4125 0.2382 0.6112 ( 2434 PWs) bands (ev): -8.5962 -8.5838 -8.0200 -8.0092 -7.9447 -7.9436 -6.1351 -6.1319 -4.6262 -4.6261 -4.1612 -4.1612 1.3074 1.3458 3.1090 3.1567 4.1935 4.1969 7.6116 7.6281 10.1142 10.1153 10.9034 10.9035 12.9004 12.9336 k = 0.4250 0.2454 0.6112 ( 2436 PWs) bands (ev): -8.5958 -8.5850 -8.0167 -8.0072 -7.9457 -7.9446 -6.1341 -6.1312 -4.6258 -4.6257 -4.1608 -4.1607 1.3255 1.3598 3.0879 3.1303 4.1870 4.1899 7.5724 7.5867 10.1004 10.1013 10.8855 10.8855 12.8898 12.9169 k = 0.4375 0.2526 0.6112 ( 2436 PWs) bands (ev): -8.5952 -8.5861 -8.0137 -8.0056 -7.9465 -7.9455 -6.1331 -6.1307 -4.6256 -4.6255 -4.1604 -4.1603 1.3419 1.3715 3.0703 3.1069 4.1815 4.1839 7.5392 7.5512 10.0886 10.0893 10.8702 10.8702 12.8805 12.9022 k = 0.4500 0.2598 0.6112 ( 2436 PWs) bands (ev): -8.5945 -8.5872 -8.0110 -8.0044 -7.9472 -7.9463 -6.1323 -6.1303 -4.6253 -4.6253 -4.1600 -4.1600 1.3563 1.3807 3.0565 3.0865 4.1770 4.1790 7.5121 7.5218 10.0789 10.0795 10.8576 10.8577 12.8728 12.8896 k = 0.4625 0.2670 0.6112 ( 2436 PWs) bands (ev): -8.5938 -8.5883 -8.0087 -8.0037 -7.9477 -7.9470 -6.1315 -6.1301 -4.6251 -4.6251 -4.1598 -4.1598 1.3685 1.3872 3.0466 3.0696 4.1736 4.1751 7.4912 7.4985 10.0714 10.0718 10.8478 10.8478 12.8669 12.8793 k = 0.4750 0.2742 0.6112 ( 2440 PWs) bands (ev): -8.5930 -8.5894 -8.0067 -8.0034 -7.9481 -7.9476 -6.1310 -6.1300 -4.6250 -4.6250 -4.1596 -4.1596 1.3783 1.3910 3.0406 3.0561 4.1712 4.1722 7.4766 7.4815 10.0660 10.0663 10.8407 10.8407 12.8632 12.8713 k = 0.4875 0.2815 0.6112 ( 2432 PWs) bands (ev): -8.5921 -8.5903 -8.0052 -8.0035 -7.9482 -7.9480 -6.1305 -6.1300 -4.6249 -4.6249 -4.1594 -4.1594 1.3855 1.3920 3.0386 3.0464 4.1699 4.1704 7.4683 7.4708 10.0628 10.0630 10.8365 10.8365 12.8617 12.8657 k = 0.5000 0.2887 0.6112 ( 2432 PWs) bands (ev): -8.5912 -8.5912 -8.0041 -8.0041 -7.9482 -7.9482 -6.1302 -6.1302 -4.6248 -4.6248 -4.1594 -4.1594 1.3901 1.3901 3.0405 3.0405 4.1696 4.1696 7.4663 7.4663 10.0618 10.0618 10.8351 10.8351 12.8625 12.8625 k = 0.5000 0.2887 0.6112 ( 2432 PWs) bands (ev): -8.5912 -8.5912 -8.0041 -8.0041 -7.9482 -7.9482 -6.1302 -6.1302 -4.6248 -4.6248 -4.1594 -4.1594 1.3901 1.3901 3.0405 3.0405 4.1696 4.1696 7.4663 7.4663 10.0618 10.0618 10.8351 10.8351 12.8625 12.8625 k = 0.4928 0.3012 0.6112 ( 2434 PWs) bands (ev): -8.5916 -8.5910 -8.0042 -8.0039 -7.9483 -7.9481 -6.1303 -6.1301 -4.6250 -4.6247 -4.1594 -4.1594 1.3897 1.3912 3.0411 3.0413 4.1674 4.1675 7.4676 7.4677 10.0482 10.0527 10.8383 10.8454 12.8742 12.8776 k = 0.4855 0.3138 0.6112 ( 2438 PWs) bands (ev): -8.5919 -8.5907 -8.0043 -8.0036 -7.9484 -7.9481 -6.1303 -6.1299 -4.6251 -4.6245 -4.1594 -4.1594 1.3899 1.3930 3.0430 3.0435 4.1611 4.1612 7.4716 7.4718 10.0133 10.0217 10.8549 10.8684 12.9121 12.9188 k = 0.4783 0.3263 0.6112 ( 2438 PWs) bands (ev): -8.5922 -8.5905 -8.0041 -8.0031 -7.9486 -7.9481 -6.1302 -6.1298 -4.6252 -4.6243 -4.1594 -4.1594 1.3908 1.3954 3.0462 3.0470 4.1506 4.1508 7.4783 7.4786 9.9598 9.9712 10.8838 10.9031 12.9747 12.9845 k = 0.4710 0.3389 0.6112 ( 2442 PWs) bands (ev): -8.5926 -8.5903 -8.0039 -8.0026 -7.9487 -7.9481 -6.1302 -6.1295 -4.6253 -4.6241 -4.1594 -4.1594 1.3923 1.3983 3.0508 3.0518 4.1363 4.1365 7.4877 7.4881 9.8911 9.9044 10.9239 10.9481 13.0596 13.0724 k = 0.4638 0.3514 0.6112 ( 2438 PWs) bands (ev): -8.5929 -8.5902 -8.0035 -8.0019 -7.9489 -7.9482 -6.1300 -6.1292 -4.6253 -4.6238 -4.1594 -4.1594 1.3945 1.4019 3.0566 3.0579 4.1182 4.1184 7.4998 7.5002 9.8103 9.8248 10.9741 11.0025 13.1642 13.1796 k = 0.4565 0.3640 0.6112 ( 2438 PWs) bands (ev): -8.5932 -8.5900 -8.0031 -8.0012 -7.9491 -7.9482 -6.1298 -6.1289 -4.6253 -4.6235 -4.1594 -4.1594 1.3972 1.4059 3.0637 3.0653 4.0968 4.0968 7.5145 7.5151 9.7205 9.7355 11.0335 11.0656 13.2858 13.3035 k = 0.4493 0.3765 0.6112 ( 2446 PWs) bands (ev): -8.5935 -8.5899 -8.0026 -8.0004 -7.9493 -7.9483 -6.1297 -6.1286 -4.6253 -4.6233 -4.1594 -4.1594 1.4006 1.4105 3.0720 3.0739 4.0721 4.0723 7.5319 7.5325 9.6242 9.6392 11.1016 11.1371 13.4216 13.4413 k = 0.4420 0.3891 0.6112 ( 2450 PWs) bands (ev): -8.5938 -8.5899 -8.0020 -7.9996 -7.9495 -7.9484 -6.1294 -6.1283 -4.6253 -4.6230 -4.1594 -4.1594 1.4044 1.4155 3.0815 3.0837 4.0447 4.0451 7.5519 7.5527 9.5234 9.5380 11.1778 11.2163 13.5694 13.5906 k = 0.4348 0.4016 0.6112 ( 2446 PWs) bands (ev): -8.5941 -8.5898 -8.0013 -7.9987 -7.9496 -7.9485 -6.1291 -6.1279 -4.6252 -4.6226 -4.1594 -4.1593 1.4088 1.4208 3.0920 3.0946 4.0148 4.0157 7.5746 7.5754 9.4198 9.4340 11.2616 11.3030 13.7264 13.7486 k = 0.4275 0.4142 0.6112 ( 2448 PWs) bands (ev): -8.5943 -8.5898 -8.0005 -7.9977 -7.9499 -7.9486 -6.1288 -6.1275 -4.6251 -4.6223 -4.1593 -4.1593 1.4136 1.4264 3.1035 3.1065 3.9829 3.9844 7.5999 7.6008 9.3150 9.3284 11.3526 11.3966 13.8883 13.9093 k = 0.4203 0.4267 0.6112 ( 2452 PWs) bands (ev): -8.5945 -8.5899 -7.9996 -7.9968 -7.9501 -7.9488 -6.1285 -6.1272 -4.6250 -4.6220 -4.1593 -4.1592 1.4188 1.4322 3.1159 3.1193 3.9495 3.9517 7.6278 7.6287 9.2101 9.2226 11.4502 11.4964 13.9943 14.0077 k = 0.4130 0.4393 0.6112 ( 2444 PWs) bands (ev): -8.5946 -8.5899 -7.9987 -7.9957 -7.9503 -7.9490 -6.1281 -6.1268 -4.6249 -4.6217 -4.1592 -4.1591 1.4243 1.4381 3.1290 3.1330 3.9151 3.9183 7.6582 7.6592 9.1061 9.1175 11.5537 11.6020 13.9031 13.9236 k = 0.4058 0.4518 0.6112 ( 2444 PWs) bands (ev): -8.5948 -8.5900 -7.9977 -7.9947 -7.9505 -7.9492 -6.1277 -6.1264 -4.6248 -4.6213 -4.1591 -4.1591 1.4300 1.4441 3.1427 3.1472 3.8802 3.8845 7.6912 7.6922 9.0037 9.0140 11.6625 11.7124 13.7926 13.8151 k = 0.3986 0.4644 0.6112 ( 2438 PWs) bands (ev): -8.5949 -8.5902 -7.9966 -7.9937 -7.9508 -7.9495 -6.1273 -6.1260 -4.6246 -4.6210 -4.1590 -4.1590 1.4359 1.4499 3.1569 3.1619 3.8452 3.8509 7.7266 7.7277 8.9038 8.9129 11.7758 11.8270 13.6822 13.7058 k = 0.3913 0.4769 0.6112 ( 2446 PWs) bands (ev): -8.5949 -8.5904 -7.9956 -7.9927 -7.9511 -7.9498 -6.1270 -6.1257 -4.6245 -4.6208 -4.1590 -4.1590 1.4418 1.4555 3.1712 3.1768 3.8108 3.8181 7.7645 7.7655 8.8069 8.8146 11.8927 11.9445 13.5736 13.5979 k = 0.3841 0.4895 0.6112 ( 2446 PWs) bands (ev): -8.5949 -8.5907 -7.9946 -7.9918 -7.9513 -7.9501 -6.1266 -6.1254 -4.6244 -4.6205 -4.1590 -4.1589 1.4476 1.4608 3.1854 3.1916 3.7776 3.7868 7.8047 7.8057 8.7136 8.7200 12.0120 12.0640 13.4674 13.4923 k = 0.3768 0.5020 0.6112 ( 2446 PWs) bands (ev): -8.5948 -8.5910 -7.9936 -7.9910 -7.9516 -7.9504 -6.1262 -6.1251 -4.6243 -4.6203 -4.1589 -4.1589 1.4533 1.4656 3.1992 3.2058 3.7463 3.7575 7.8471 7.8480 8.6245 8.6293 12.1327 12.1840 13.3637 13.3893 k = 0.3696 0.5146 0.6112 ( 2446 PWs) bands (ev): -8.5947 -8.5913 -7.9926 -7.9902 -7.9518 -7.9507 -6.1258 -6.1248 -4.6242 -4.6201 -4.1588 -4.1588 1.4588 1.4698 3.2121 3.2191 3.7177 3.7310 7.8914 7.8923 8.5401 8.5433 12.2534 12.3029 13.2630 13.2894 k = 0.3623 0.5271 0.6112 ( 2446 PWs) bands (ev): -8.5946 -8.5916 -7.9917 -7.9896 -7.9521 -7.9510 -6.1255 -6.1247 -4.6241 -4.6199 -4.1588 -4.1588 1.4638 1.4733 3.2238 3.2307 3.6926 3.7081 7.9374 7.9381 8.4610 8.4625 12.3723 12.4189 13.1653 13.1928 k = 0.3551 0.5397 0.6112 ( 2446 PWs) bands (ev): -8.5943 -8.5920 -7.9908 -7.9892 -7.9523 -7.9513 -6.1252 -6.1245 -4.6240 -4.6198 -4.1587 -4.1587 1.4683 1.4759 3.2337 3.2401 3.6719 3.6894 7.9843 7.9847 8.3881 8.3884 12.4876 12.5293 13.0712 13.1003 k = 0.3478 0.5522 0.6112 ( 2450 PWs) bands (ev): -8.5940 -8.5924 -7.9901 -7.9889 -7.9524 -7.9515 -6.1250 -6.1245 -4.6240 -4.6197 -4.1587 -4.1587 1.4721 1.4775 3.2415 3.2467 3.6565 3.6756 8.0302 8.0302 8.3221 8.3244 12.5965 12.6307 12.9812 13.0134 k = 0.3406 0.5648 0.6112 ( 2446 PWs) bands (ev): -8.5937 -8.5928 -7.9895 -7.9889 -7.9525 -7.9516 -6.1247 -6.1245 -4.6240 -4.6196 -4.1587 -4.1587 1.4751 1.4780 3.2469 3.2499 3.6471 3.6673 8.0691 8.0696 8.2701 8.2746 12.6942 12.7150 12.8982 12.9378 k = 0.3333 0.5774 0.6112 ( 2442 PWs) bands (ev): -8.5932 -8.5932 -7.9891 -7.9891 -7.9525 -7.9516 -6.1246 -6.1246 -4.6239 -4.6196 -4.1586 -4.1586 1.4771 1.4771 3.2498 3.2498 3.6439 3.6645 8.0869 8.0869 8.2480 8.2537 12.7532 12.7532 12.8473 12.9002 k = 0.3333 0.5774 0.6112 ( 2442 PWs) bands (ev): -8.5932 -8.5932 -7.9891 -7.9891 -7.9525 -7.9516 -6.1246 -6.1246 -4.6239 -4.6196 -4.1586 -4.1586 1.4771 1.4771 3.2498 3.2498 3.6439 3.6645 8.0869 8.0869 8.2480 8.2537 12.7532 12.7532 12.8473 12.9002 k = 0.3261 0.5648 0.6112 ( 2450 PWs) bands (ev): -8.5937 -8.5928 -7.9895 -7.9888 -7.9525 -7.9516 -6.1248 -6.1245 -4.6240 -4.6196 -4.1587 -4.1587 1.4749 1.4781 3.2465 3.2506 3.6470 3.6672 8.0691 8.0716 8.2690 8.2738 12.7069 12.7142 12.8930 12.9297 k = 0.3188 0.5522 0.6112 ( 2448 PWs) bands (ev): -8.5942 -8.5923 -7.9903 -7.9888 -7.9524 -7.9515 -6.1250 -6.1245 -4.6240 -4.6197 -4.1587 -4.1587 1.4712 1.4778 3.2409 3.2497 3.6556 3.6750 8.0334 8.0387 8.3158 8.3196 12.6344 12.6476 12.9540 12.9750 k = 0.3116 0.5397 0.6112 ( 2448 PWs) bands (ev): -8.5947 -8.5917 -7.9914 -7.9890 -7.9522 -7.9512 -6.1253 -6.1245 -4.6241 -4.6198 -4.1588 -4.1588 1.4658 1.4761 3.2337 3.2478 3.6692 3.6874 7.9953 8.0030 8.3731 8.3763 12.5620 12.5776 13.0027 13.0106 k = 0.3043 0.5271 0.6112 ( 2444 PWs) bands (ev): -8.5951 -8.5911 -7.9928 -7.9895 -7.9518 -7.9508 -6.1258 -6.1246 -4.6241 -4.6199 -4.1588 -4.1588 1.4588 1.4730 3.2261 3.2458 3.6869 3.7036 7.9602 7.9700 8.4357 8.4385 12.4923 12.5093 13.0317 13.0357 k = 0.2971 0.5146 0.6112 ( 2448 PWs) bands (ev): -8.5955 -8.5903 -7.9945 -7.9903 -7.9513 -7.9503 -6.1263 -6.1249 -4.6243 -4.6202 -4.1590 -4.1590 1.4501 1.4683 3.2187 3.2443 3.7078 3.7231 7.9298 7.9416 8.5018 8.5043 12.4261 12.4437 13.0377 13.0524 k = 0.2899 0.5020 0.6112 ( 2452 PWs) bands (ev): -8.5960 -8.5896 -7.9965 -7.9913 -7.9508 -7.9497 -6.1269 -6.1252 -4.6245 -4.6204 -4.1592 -4.1592 1.4397 1.4619 3.2126 3.2438 3.7313 3.7452 7.9049 7.9186 8.5706 8.5728 12.3637 12.3816 13.0294 13.0536 k = 0.2826 0.4895 0.6112 ( 2460 PWs) bands (ev): -8.5965 -8.5889 -7.9988 -7.9926 -7.9502 -7.9491 -6.1277 -6.1256 -4.6247 -4.6208 -4.1594 -4.1594 1.4276 1.4537 3.2081 3.2449 3.7569 3.7695 7.8859 7.9015 8.6417 8.6437 12.3051 12.3233 13.0083 13.0407 k = 0.2754 0.4769 0.6112 ( 2460 PWs) bands (ev): -8.5969 -8.5880 -8.0013 -7.9941 -7.9494 -7.9482 -6.1285 -6.1261 -4.6250 -4.6211 -4.1597 -4.1597 1.4138 1.4438 3.2059 3.2480 3.7841 3.7954 7.8730 7.8904 8.7149 8.7167 12.2506 12.2688 12.9763 13.0155 k = 0.2681 0.4644 0.6112 ( 2466 PWs) bands (ev): -8.5973 -8.5872 -8.0042 -7.9959 -7.9486 -7.9474 -6.1295 -6.1267 -4.6252 -4.6216 -4.1600 -4.1600 1.3983 1.4321 3.2062 3.2534 3.8125 3.8226 7.8663 7.8855 8.7899 8.7915 12.2003 12.2184 12.9350 12.9799 k = 0.2609 0.4518 0.6112 ( 2470 PWs) bands (ev): -8.5977 -8.5862 -8.0073 -7.9980 -7.9477 -7.9465 -6.1305 -6.1274 -4.6256 -4.6220 -4.1603 -4.1603 1.3813 1.4186 3.2093 3.2611 3.8419 3.8509 7.8660 7.8869 8.8665 8.8679 12.1542 12.1721 12.8862 12.9356 k = 0.2536 0.4393 0.6112 ( 2470 PWs) bands (ev): -8.5980 -8.5852 -8.0106 -8.0003 -7.9467 -7.9456 -6.1316 -6.1281 -4.6259 -4.6225 -4.1607 -4.1607 1.3629 1.4034 3.2154 3.2714 3.8720 3.8800 7.8720 7.8945 8.9448 8.9459 12.1124 12.1301 12.8313 12.8842 k = 0.2464 0.4267 0.6112 ( 2470 PWs) bands (ev): -8.5983 -8.5842 -8.0141 -8.0028 -7.9457 -7.9446 -6.1328 -6.1290 -4.6263 -4.6230 -4.1611 -4.1611 1.3431 1.3866 3.2246 3.2843 3.9026 3.9097 7.8843 7.9084 9.0244 9.0253 12.0750 12.0923 12.7714 12.8272 k = 0.2391 0.4142 0.6112 ( 2458 PWs) bands (ev): -8.5984 -8.5831 -8.0178 -8.0055 -7.9446 -7.9435 -6.1340 -6.1299 -4.6266 -4.6235 -4.1615 -4.1615 1.3221 1.3682 3.2368 3.2998 3.9336 3.9398 7.9030 7.9285 9.1052 9.1059 12.0421 12.0589 12.7077 12.7655 k = 0.2319 0.4016 0.6112 ( 2454 PWs) bands (ev): -8.5986 -8.5820 -8.0217 -8.0084 -7.9435 -7.9425 -6.1354 -6.1310 -4.6270 -4.6241 -4.1620 -4.1620 1.3000 1.3483 3.2522 3.3178 3.9648 3.9701 7.9278 7.9548 9.1871 9.1875 12.0136 12.0300 12.6409 12.7003 k = 0.2246 0.3891 0.6112 ( 2446 PWs) bands (ev): -8.5986 -8.5809 -8.0257 -8.0115 -7.9423 -7.9414 -6.1368 -6.1321 -4.6274 -4.6246 -4.1625 -4.1625 1.2770 1.3272 3.2706 3.3383 3.9961 4.0006 7.9589 7.9871 9.2699 9.2700 11.9897 12.0055 12.5716 12.6321 k = 0.2174 0.3765 0.6112 ( 2450 PWs) bands (ev): -8.5988 -8.5798 -8.0300 -8.0148 -7.9413 -7.9404 -6.1383 -6.1334 -4.6279 -4.6253 -4.1631 -4.1631 1.2533 1.3049 3.2919 3.3613 4.0273 4.0312 7.9960 8.0254 9.3532 9.3534 11.9704 11.9854 12.5004 12.5617 k = 0.2101 0.3640 0.6112 ( 2446 PWs) bands (ev): -8.5988 -8.5787 -8.0343 -8.0183 -7.9402 -7.9394 -6.1399 -6.1347 -4.6283 -4.6259 -4.1638 -4.1637 1.2289 1.2815 3.3160 3.3866 4.0585 4.0616 8.0390 8.0696 9.4369 9.4374 11.9558 11.9698 12.4278 12.4893 k = 0.2029 0.3514 0.6112 ( 2450 PWs) bands (ev): -8.5988 -8.5776 -8.0388 -8.0219 -7.9391 -7.9384 -6.1415 -6.1361 -4.6289 -4.6267 -4.1645 -4.1645 1.2040 1.2574 3.3429 3.4140 4.0894 4.0919 8.0879 8.1195 9.5209 9.5217 11.9457 11.9586 12.3542 12.4155 k = 0.1957 0.3389 0.6112 ( 2452 PWs) bands (ev): -8.5987 -8.5766 -8.0434 -8.0256 -7.9381 -7.9374 -6.1432 -6.1376 -4.6295 -4.6274 -4.1652 -4.1652 1.1788 1.2326 3.3722 3.4435 4.1200 4.1220 8.1425 8.1749 9.6049 9.6061 11.9403 11.9515 12.2800 12.3405 k = 0.1884 0.3263 0.6112 ( 2448 PWs) bands (ev): -8.5985 -8.5755 -8.0480 -8.0295 -7.9370 -7.9364 -6.1448 -6.1390 -4.6300 -4.6281 -4.1660 -4.1659 1.1535 1.2072 3.4039 3.4749 4.1503 4.1517 8.2025 8.2358 9.6887 9.6903 11.9396 11.9483 12.2059 12.2644 k = 0.1812 0.3138 0.6112 ( 2448 PWs) bands (ev): -8.5983 -8.5745 -8.0526 -8.0335 -7.9360 -7.9354 -6.1466 -6.1406 -4.6306 -4.6289 -4.1668 -4.1667 1.1281 1.1815 3.4377 3.5080 4.1803 4.1812 8.2679 8.3018 9.7721 9.7741 11.9435 11.9476 12.1330 12.1875 k = 0.1739 0.3012 0.6112 ( 2446 PWs) bands (ev): -8.5980 -8.5735 -8.0573 -8.0376 -7.9350 -7.9344 -6.1483 -6.1423 -4.6312 -4.6296 -4.1675 -4.1675 1.1028 1.1556 3.4734 3.5426 4.2099 4.2103 8.3384 8.3729 9.8548 9.8572 11.9454 11.9519 12.0659 12.1099 k = 0.1667 0.2887 0.6112 ( 2446 PWs) bands (ev): -8.5977 -8.5725 -8.0620 -8.0418 -7.9340 -7.9335 -6.1501 -6.1440 -4.6318 -4.6304 -4.1684 -4.1683 1.0777 1.1297 3.5108 3.5785 4.2389 4.2390 8.4138 8.4488 9.9364 9.9393 11.9244 11.9648 12.0215 12.0318 k = 0.1594 0.2761 0.6112 ( 2446 PWs) bands (ev): -8.5972 -8.5715 -8.0666 -8.0460 -7.9330 -7.9325 -6.1518 -6.1457 -4.6325 -4.6312 -4.1693 -4.1692 1.0529 1.1038 3.5496 3.6155 4.2672 4.2677 8.4939 8.5292 10.0168 10.0202 11.8687 11.9519 11.9834 12.0161 k = 0.1522 0.2636 0.6112 ( 2450 PWs) bands (ev): -8.5967 -8.5707 -8.0712 -8.0502 -7.9321 -7.9317 -6.1536 -6.1474 -4.6332 -4.6321 -4.1701 -4.1701 1.0286 1.0782 3.5895 3.6533 4.2951 4.2959 8.5785 8.6139 10.0955 10.0995 11.7978 11.8733 12.0047 12.0301 k = 0.1449 0.2510 0.6112 ( 2450 PWs) bands (ev): -8.5961 -8.5699 -8.0758 -8.0546 -7.9312 -7.9308 -6.1554 -6.1492 -4.6338 -4.6328 -4.1710 -4.1709 1.0048 1.0529 3.6302 3.6917 4.3226 4.3237 8.6672 8.7027 10.1723 10.1768 11.7229 11.7938 12.0308 12.0525 k = 0.1377 0.2385 0.6112 ( 2450 PWs) bands (ev): -8.5955 -8.5692 -8.0802 -8.0589 -7.9303 -7.9300 -6.1571 -6.1510 -4.6345 -4.6336 -4.1718 -4.1718 0.9817 1.0282 3.6714 3.7303 4.3498 4.3511 8.7597 8.7951 10.2468 10.2520 11.6468 11.7143 12.0611 12.0805 k = 0.1304 0.2259 0.6112 ( 2446 PWs) bands (ev): -8.5948 -8.5685 -8.0845 -8.0632 -7.9295 -7.9292 -6.1588 -6.1527 -4.6351 -4.6343 -4.1726 -4.1726 0.9593 1.0040 3.7128 3.7690 4.3766 4.3780 8.8558 8.8909 10.3187 10.3245 11.5706 11.6348 12.0953 12.1130 k = 0.1232 0.2134 0.6112 ( 2446 PWs) bands (ev): -8.5940 -8.5680 -8.0886 -8.0675 -7.9287 -7.9284 -6.1604 -6.1545 -4.6357 -4.6351 -4.1735 -4.1734 0.9378 0.9805 3.7541 3.8073 4.4031 4.4046 8.9550 8.9896 10.3876 10.3942 11.4951 11.5558 12.1333 12.1496 k = 0.1159 0.2008 0.6112 ( 2446 PWs) bands (ev): -8.5931 -8.5675 -8.0926 -8.0717 -7.9279 -7.9277 -6.1620 -6.1562 -4.6364 -4.6358 -4.1743 -4.1743 0.9172 0.9578 3.7949 3.8450 4.4292 4.4309 9.0568 9.0907 10.4533 10.4606 11.4208 11.4777 12.1747 12.1899 k = 0.1087 0.1883 0.6112 ( 2446 PWs) bands (ev): -8.5922 -8.5671 -8.0964 -8.0759 -7.9272 -7.9270 -6.1635 -6.1579 -4.6370 -4.6365 -4.1751 -4.1750 0.8975 0.9360 3.8348 3.8817 4.4551 4.4568 9.1609 9.1938 10.5154 10.5235 11.3485 11.4011 12.2194 12.2335 k = 0.1014 0.1757 0.6112 ( 2446 PWs) bands (ev): -8.5912 -8.5669 -8.0999 -8.0800 -7.9265 -7.9264 -6.1650 -6.1596 -4.6376 -4.6372 -4.1758 -4.1758 0.8790 0.9152 3.8735 3.9170 4.4807 4.4823 9.2666 9.2981 10.5735 10.5824 11.2789 11.3267 12.2669 12.2800 k = 0.0942 0.1632 0.6112 ( 2450 PWs) bands (ev): -8.5902 -8.5667 -8.1032 -8.0840 -7.9259 -7.9258 -6.1663 -6.1612 -4.6383 -4.6379 -4.1766 -4.1766 0.8615 0.8954 3.9107 3.9508 4.5059 4.5074 9.3732 9.4029 10.6271 10.6369 11.2132 11.2554 12.3168 12.3289 k = 0.0870 0.1506 0.6112 ( 2462 PWs) bands (ev): -8.5891 -8.5667 -8.1063 -8.0880 -7.9253 -7.9253 -6.1677 -6.1628 -4.6389 -4.6387 -4.1774 -4.1774 0.8452 0.8767 3.9460 3.9827 4.5308 4.5321 9.4798 9.5072 10.6759 10.6865 11.1526 11.1885 12.3686 12.3797 k = 0.0797 0.1381 0.6112 ( 2466 PWs) bands (ev): -8.5880 -8.5668 -8.1091 -8.0917 -7.9248 -7.9247 -6.1689 -6.1643 -4.6395 -4.6393 -4.1781 -4.1781 0.8302 0.8592 3.9791 4.0124 4.5551 4.5563 9.5853 9.6100 10.7188 10.7302 11.0989 11.1278 12.4217 12.4319 k = 0.0725 0.1255 0.6112 ( 2462 PWs) bands (ev): -8.5868 -8.5670 -8.1116 -8.0953 -7.9243 -7.9242 -6.1699 -6.1657 -4.6400 -4.6398 -4.1786 -4.1786 0.8164 0.8429 4.0099 4.0398 4.5787 4.5797 9.6885 9.7096 10.7545 10.7664 11.0547 11.0761 12.4754 12.4847 k = 0.0652 0.1130 0.6112 ( 2470 PWs) bands (ev): -8.5856 -8.5673 -8.1138 -8.0988 -7.9239 -7.9238 -6.1709 -6.1671 -4.6405 -4.6404 -4.1793 -4.1792 0.8039 0.8279 4.0381 4.0646 4.6015 4.6022 9.7877 9.8045 10.7810 10.7923 11.0234 11.0374 12.5290 12.5373 k = 0.0580 0.1004 0.6112 ( 2466 PWs) bands (ev): -8.5844 -8.5677 -8.1157 -8.1020 -7.9235 -7.9234 -6.1717 -6.1682 -4.6409 -4.6408 -4.1797 -4.1797 0.7928 0.8142 4.0635 4.0867 4.6230 4.6236 9.8809 9.8925 10.7965 10.8048 11.0081 11.0166 12.5814 12.5888 k = 0.0507 0.0879 0.6112 ( 2470 PWs) bands (ev): -8.5831 -8.5682 -8.1173 -8.1050 -7.9231 -7.9231 -6.1725 -6.1694 -4.6413 -4.6413 -4.1802 -4.1802 0.7831 0.8019 4.0861 4.1061 4.6431 4.6436 9.9656 9.9714 10.8021 10.8042 11.0093 11.0149 12.6316 12.6380 k = 0.0435 0.0753 0.6112 ( 2470 PWs) bands (ev): -8.5818 -8.5688 -8.1185 -8.1078 -7.9228 -7.9228 -6.1731 -6.1704 -4.6416 -4.6416 -4.1806 -4.1806 0.7748 0.7910 4.1058 4.1227 4.6615 4.6617 10.0391 10.0392 10.7974 10.8029 11.0226 11.0270 12.6783 12.6835 k = 0.0362 0.0628 0.6112 ( 2466 PWs) bands (ev): -8.5805 -8.5695 -8.1193 -8.1103 -7.9225 -7.9225 -6.1735 -6.1713 -4.6419 -4.6419 -4.1810 -4.1810 0.7680 0.7815 4.1227 4.1365 4.6777 4.6778 10.0941 10.0994 10.7919 10.8040 11.0426 11.0462 12.7198 12.7237 k = 0.0290 0.0502 0.6112 ( 2466 PWs) bands (ev): -8.5792 -8.5703 -8.1199 -8.1125 -7.9223 -7.9223 -6.1739 -6.1721 -4.6422 -4.6422 -4.1812 -4.1812 0.7626 0.7734 4.1366 4.1476 4.6914 4.6915 10.1361 10.1449 10.7917 10.8075 11.0653 11.0679 12.7542 12.7565 k = 0.0217 0.0377 0.6112 ( 2466 PWs) bands (ev): -8.5779 -8.5712 -8.1201 -8.1145 -7.9221 -7.9221 -6.1741 -6.1727 -4.6424 -4.6424 -4.1815 -4.1815 0.7587 0.7668 4.1477 4.1558 4.7025 4.7025 10.1663 10.1759 10.7968 10.8127 11.0876 11.0891 12.7765 12.7786 k = 0.0145 0.0251 0.6112 ( 2478 PWs) bands (ev): -8.5769 -8.5723 -8.1200 -8.1162 -7.9221 -7.9221 -6.1742 -6.1733 -4.6426 -4.6426 -4.1817 -4.1817 0.7563 0.7617 4.1559 4.1613 4.7105 4.7106 10.1864 10.1944 10.8049 10.8175 11.1065 11.1070 12.7510 12.7683 k = 0.0072 0.0126 0.6112 ( 2478 PWs) bands (ev): -8.5757 -8.5734 -8.1195 -8.1177 -7.9221 -7.9221 -6.1741 -6.1736 -4.6427 -4.6427 -4.1818 -4.1818 0.7554 0.7581 4.1614 4.1641 4.7155 4.7155 10.1985 10.2030 10.8129 10.8198 11.1192 11.1193 12.7229 12.7320 k = 0.0000 0.0000 0.6112 ( 2476 PWs) bands (ev): -8.5745 -8.5745 -8.1187 -8.1187 -7.9221 -7.9221 -6.1739 -6.1739 -4.6428 -4.6428 -4.1819 -4.1819 0.7560 0.7560 4.1641 4.1641 4.7171 4.7171 10.2040 10.2040 10.8183 10.8183 11.1237 11.1237 12.7161 12.7161 k = 0.5000 0.2887 0.6112 ( 2432 PWs) bands (ev): -8.5912 -8.5912 -8.0041 -8.0041 -7.9482 -7.9482 -6.1302 -6.1302 -4.6248 -4.6248 -4.1594 -4.1594 1.3901 1.3901 3.0405 3.0405 4.1696 4.1696 7.4663 7.4663 10.0618 10.0618 10.8351 10.8351 12.8625 12.8625 k = 0.5000 0.2887 0.5967 ( 2434 PWs) bands (ev): -8.5907 -8.5907 -8.0056 -8.0056 -7.9475 -7.9475 -6.1302 -6.1302 -4.6248 -4.6248 -4.1594 -4.1594 1.3954 1.3954 3.0367 3.0367 4.1663 4.1663 7.4721 7.4721 10.0669 10.0669 10.8302 10.8302 12.8698 12.8698 k = 0.5000 0.2887 0.5821 ( 2442 PWs) bands (ev): -8.5891 -8.5891 -8.0099 -8.0099 -7.9455 -7.9455 -6.1302 -6.1302 -4.6248 -4.6248 -4.1594 -4.1594 1.4113 1.4113 3.0255 3.0255 4.1563 4.1563 7.4895 7.4895 10.0823 10.0823 10.8156 10.8156 12.8915 12.8915 k = 0.5000 0.2887 0.5676 ( 2434 PWs) bands (ev): -8.5863 -8.5863 -8.0169 -8.0169 -7.9421 -7.9421 -6.1300 -6.1300 -4.6248 -4.6248 -4.1594 -4.1594 1.4377 1.4377 3.0069 3.0069 4.1398 4.1398 7.5181 7.5181 10.1078 10.1078 10.7921 10.7921 12.9268 12.9268 k = 0.5000 0.2887 0.5530 ( 2440 PWs) bands (ev): -8.5827 -8.5827 -8.0266 -8.0266 -7.9374 -7.9374 -6.1299 -6.1299 -4.6249 -4.6249 -4.1595 -4.1595 1.4744 1.4744 2.9814 2.9814 4.1171 4.1171 7.5577 7.5577 10.1431 10.1431 10.7605 10.7605 12.9749 12.9749 k = 0.5000 0.2887 0.5385 ( 2436 PWs) bands (ev): -8.5779 -8.5779 -8.0389 -8.0389 -7.9313 -7.9313 -6.1296 -6.1296 -4.6248 -4.6248 -4.1594 -4.1594 1.5213 1.5213 2.9495 2.9495 4.0884 4.0884 7.6078 7.6078 10.1881 10.1881 10.7219 10.7219 13.0345 13.0345 k = 0.5000 0.2887 0.5239 ( 2440 PWs) bands (ev): -8.5723 -8.5723 -8.0536 -8.0536 -7.9240 -7.9240 -6.1293 -6.1293 -4.6248 -4.6248 -4.1595 -4.1595 1.5781 1.5781 2.9117 2.9117 4.0541 4.0541 7.6680 7.6680 10.2424 10.2424 10.6777 10.6777 13.1043 13.1043 k = 0.5000 0.2887 0.5094 ( 2440 PWs) bands (ev): -8.5660 -8.5660 -8.0705 -8.0705 -7.9154 -7.9154 -6.1289 -6.1289 -4.6248 -4.6248 -4.1595 -4.1595 1.6445 1.6445 2.8687 2.8687 4.0146 4.0146 7.7376 7.7376 10.3055 10.3055 10.6288 10.6288 13.1831 13.1831 k = 0.5000 0.2887 0.4948 ( 2448 PWs) bands (ev): -8.5591 -8.5591 -8.0892 -8.0892 -7.9056 -7.9056 -6.1285 -6.1285 -4.6248 -4.6248 -4.1595 -4.1595 1.7199 1.7199 2.8214 2.8214 3.9703 3.9703 7.8160 7.8160 10.3767 10.3767 10.5767 10.5767 13.2696 13.2696 k = 0.5000 0.2887 0.4803 ( 2442 PWs) bands (ev): -8.5516 -8.5516 -8.1094 -8.1094 -7.8945 -7.8945 -6.1280 -6.1280 -4.6247 -4.6247 -4.1595 -4.1595 1.8038 1.8038 2.7708 2.7708 3.9218 3.9218 7.9025 7.9025 10.4535 10.4535 10.5244 10.5244 13.3627 13.3627 k = 0.5000 0.2887 0.4657 ( 2448 PWs) bands (ev): -8.5441 -8.5441 -8.1307 -8.1307 -7.8824 -7.8824 -6.1274 -6.1274 -4.6247 -4.6247 -4.1595 -4.1595 1.8950 1.8950 2.7182 2.7182 3.8696 3.8696 7.9966 7.9966 10.4586 10.4586 10.5496 10.5496 13.4611 13.4611 k = 0.5000 0.2887 0.4512 ( 2442 PWs) bands (ev): -8.5366 -8.5366 -8.1526 -8.1526 -7.8691 -7.8691 -6.1266 -6.1266 -4.6246 -4.6246 -4.1595 -4.1595 1.9918 1.9918 2.6657 2.6657 3.8141 3.8141 8.0976 8.0976 10.4022 10.4022 10.6421 10.6421 13.5636 13.5636 k = 0.5000 0.2887 0.4366 ( 2446 PWs) bands (ev): -8.5299 -8.5299 -8.1745 -8.1745 -7.8549 -7.8549 -6.1258 -6.1258 -4.6246 -4.6246 -4.1595 -4.1595 2.0903 2.0903 2.6174 2.6174 3.7561 3.7561 8.2049 8.2049 10.3433 10.3433 10.7431 10.7431 13.6688 13.6688 k = 0.5000 0.2887 0.4220 ( 2444 PWs) bands (ev): -8.5244 -8.5244 -8.1957 -8.1957 -7.8398 -7.8398 -6.1248 -6.1248 -4.6245 -4.6245 -4.1595 -4.1595 2.1811 2.1811 2.5826 2.5826 3.6960 3.6960 8.3179 8.3179 10.2839 10.2839 10.8507 10.8507 13.7752 13.7752 k = 0.5000 0.2887 0.4075 ( 2442 PWs) bands (ev): -8.5209 -8.5209 -8.2151 -8.2151 -7.8237 -7.8237 -6.1236 -6.1236 -4.6245 -4.6245 -4.1595 -4.1595 2.2425 2.2425 2.5831 2.5831 3.6346 3.6346 8.4361 8.4361 10.2245 10.2245 10.9642 10.9642 13.8802 13.8802 k = 0.5000 0.2887 0.3929 ( 2442 PWs) bands (ev): -8.5205 -8.5205 -8.2317 -8.2317 -7.8069 -7.8069 -6.1224 -6.1224 -4.6244 -4.6244 -4.1595 -4.1595 2.2512 2.2512 2.6419 2.6419 3.5728 3.5728 8.5588 8.5588 10.1654 10.1654 11.0831 11.0831 13.9801 13.9801 k = 0.5000 0.2887 0.3784 ( 2442 PWs) bands (ev): -8.5239 -8.5239 -8.2444 -8.2444 -7.7894 -7.7894 -6.1211 -6.1211 -4.6243 -4.6243 -4.1595 -4.1595 2.2183 2.2183 2.7470 2.7470 3.5121 3.5121 8.6856 8.6856 10.1070 10.1070 11.2070 11.2070 14.0679 14.0679 k = 0.5000 0.2887 0.3638 ( 2444 PWs) bands (ev): -8.5320 -8.5320 -8.2524 -8.2524 -7.7713 -7.7713 -6.1197 -6.1197 -4.6243 -4.6243 -4.1596 -4.1596 2.1662 2.1662 2.8735 2.8735 3.4552 3.4552 8.8159 8.8159 10.0494 10.0494 11.3354 11.3354 14.1289 14.1289 k = 0.5000 0.2887 0.3493 ( 2444 PWs) bands (ev): -8.5450 -8.5450 -8.2553 -8.2553 -7.7526 -7.7526 -6.1181 -6.1181 -4.6242 -4.6242 -4.1596 -4.1596 2.1060 2.1060 3.0030 3.0030 3.4101 3.4101 8.9493 8.9493 9.9929 9.9929 11.4679 11.4679 14.1431 14.1431 k = 0.5000 0.2887 0.3347 ( 2448 PWs) bands (ev): -8.5624 -8.5624 -8.2535 -8.2535 -7.7335 -7.7335 -6.1165 -6.1165 -4.6242 -4.6242 -4.1596 -4.1596 2.0423 2.0423 3.1054 3.1054 3.4027 3.4027 9.0852 9.0852 9.9375 9.9375 11.6041 11.6041 14.1151 14.1151 k = 0.5000 0.2887 0.3202 ( 2446 PWs) bands (ev): -8.5834 -8.5834 -8.2475 -8.2475 -7.7141 -7.7141 -6.1148 -6.1148 -4.6241 -4.6241 -4.1597 -4.1597 1.9772 1.9772 3.1325 3.1325 3.4792 3.4792 9.2229 9.2229 9.8834 9.8834 11.7436 11.7436 14.0667 14.0667 k = 0.5000 0.2887 0.3056 ( 2442 PWs) bands (ev): -8.6072 -8.6072 -8.2382 -8.2382 -7.6943 -7.6943 -6.1131 -6.1131 -4.6240 -4.6240 -4.1597 -4.1597 1.9119 1.9119 3.1011 3.1011 3.6221 3.6221 9.3619 9.3619 9.8309 9.8309 11.8860 11.8860 14.0080 14.0080 k = 0.5000 0.2887 0.2911 ( 2450 PWs) bands (ev): -8.6328 -8.6328 -8.2266 -8.2266 -7.6746 -7.6746 -6.1113 -6.1113 -4.6241 -4.6241 -4.1598 -4.1598 1.8471 1.8471 3.0502 3.0502 3.7920 3.7920 9.5009 9.5009 9.7804 9.7804 12.0306 12.0306 13.9390 13.9390 k = 0.5000 0.2887 0.2765 ( 2450 PWs) bands (ev): -8.6596 -8.6596 -8.2132 -8.2132 -7.6548 -7.6548 -6.1095 -6.1095 -4.6240 -4.6240 -4.1598 -4.1598 1.7833 1.7833 2.9934 2.9934 3.9748 3.9748 9.6338 9.6338 9.7377 9.7377 12.1771 12.1771 13.8526 13.8526 k = 0.5000 0.2887 0.2620 ( 2450 PWs) bands (ev): -8.6868 -8.6868 -8.1986 -8.1986 -7.6351 -7.6351 -6.1077 -6.1077 -4.6239 -4.6239 -4.1598 -4.1598 1.7210 1.7210 2.9352 2.9352 4.1660 4.1660 9.6662 9.6662 9.7962 9.7962 12.3248 12.3248 13.7381 13.7381 k = 0.5000 0.2887 0.2474 ( 2454 PWs) bands (ev): -8.7141 -8.7141 -8.1832 -8.1832 -7.6156 -7.6156 -6.1060 -6.1060 -4.6238 -4.6238 -4.1598 -4.1598 1.6605 1.6605 2.8771 2.8771 4.3635 4.3635 9.6229 9.6229 9.9305 9.9305 12.4727 12.4727 13.5909 13.5909 k = 0.5000 0.2887 0.2329 ( 2450 PWs) bands (ev): -8.7410 -8.7410 -8.1673 -8.1673 -7.5964 -7.5964 -6.1041 -6.1041 -4.6237 -4.6237 -4.1598 -4.1598 1.6020 1.6020 2.8203 2.8203 4.5663 4.5663 9.5762 9.5762 10.0674 10.0674 12.6191 12.6191 13.4185 13.4185 k = 0.5000 0.2887 0.2183 ( 2450 PWs) bands (ev): -8.7674 -8.7674 -8.1513 -8.1513 -7.5777 -7.5777 -6.1023 -6.1023 -4.6237 -4.6237 -4.1599 -4.1599 1.5459 1.5459 2.7652 2.7652 4.7736 4.7736 9.5292 9.5292 10.2025 10.2025 12.7583 12.7583 13.2352 13.2352 k = 0.5000 0.2887 0.2037 ( 2458 PWs) bands (ev): -8.7928 -8.7928 -8.1354 -8.1354 -7.5596 -7.5596 -6.1006 -6.1006 -4.6236 -4.6236 -4.1599 -4.1599 1.4923 1.4923 2.7123 2.7123 4.9846 4.9846 9.4822 9.4822 10.3345 10.3345 12.8525 12.8525 13.0856 13.0856 k = 0.5000 0.2887 0.1892 ( 2456 PWs) bands (ev): -8.8172 -8.8172 -8.1198 -8.1198 -7.5421 -7.5421 -6.0989 -6.0989 -4.6236 -4.6236 -4.1600 -4.1600 1.4416 1.4416 2.6619 2.6619 5.1987 5.1987 9.4348 9.4348 10.4623 10.4623 12.7519 12.7519 13.1237 13.1237 k = 0.5000 0.2887 0.1746 ( 2456 PWs) bands (ev): -8.8403 -8.8403 -8.1046 -8.1046 -7.5254 -7.5254 -6.0973 -6.0973 -4.6235 -4.6235 -4.1600 -4.1600 1.3938 1.3938 2.6143 2.6143 5.4153 5.4153 9.3867 9.3867 10.5846 10.5846 12.5569 12.5569 13.2519 13.2519 k = 0.5000 0.2887 0.1601 ( 2456 PWs) bands (ev): -8.8621 -8.8621 -8.0901 -8.0901 -7.5096 -7.5096 -6.0957 -6.0957 -4.6234 -4.6234 -4.1600 -4.1600 1.3492 1.3492 2.5697 2.5697 5.6337 5.6337 9.3371 9.3371 10.7003 10.7003 12.3502 12.3502 13.3896 13.3896 k = 0.5000 0.2887 0.1455 ( 2452 PWs) bands (ev): -8.8823 -8.8823 -8.0763 -8.0763 -7.4947 -7.4947 -6.0942 -6.0942 -4.6234 -4.6234 -4.1600 -4.1600 1.3079 1.3079 2.5283 2.5283 5.8531 5.8531 9.2852 9.2852 10.8080 10.8080 12.1442 12.1442 13.5262 13.5262 k = 0.5000 0.2887 0.1310 ( 2458 PWs) bands (ev): -8.9009 -8.9009 -8.0635 -8.0635 -7.4810 -7.4810 -6.0929 -6.0929 -4.6233 -4.6233 -4.1601 -4.1601 1.2700 1.2700 2.4903 2.4903 6.0725 6.0725 9.2301 9.2301 10.9061 10.9061 11.9443 11.9443 13.6586 13.6586 k = 0.5000 0.2887 0.1164 ( 2462 PWs) bands (ev): -8.9177 -8.9177 -8.0517 -8.0517 -7.4685 -7.4685 -6.0918 -6.0918 -4.6233 -4.6233 -4.1601 -4.1601 1.2358 1.2358 2.4559 2.4559 6.2908 6.2908 9.1705 9.1705 10.9922 10.9922 11.7555 11.7555 13.7844 13.7844 k = 0.5000 0.2887 0.1019 ( 2470 PWs) bands (ev): -8.9327 -8.9327 -8.0412 -8.0412 -7.4573 -7.4573 -6.0907 -6.0907 -4.6233 -4.6233 -4.1601 -4.1601 1.2053 1.2053 2.4251 2.4251 6.5066 6.5066 9.1053 9.1053 11.0620 11.0620 11.5846 11.5846 13.9015 13.9015 k = 0.5000 0.2887 0.0873 ( 2464 PWs) bands (ev): -8.9459 -8.9459 -8.0317 -8.0317 -7.4472 -7.4472 -6.0896 -6.0896 -4.6232 -4.6232 -4.1601 -4.1601 1.1787 1.1787 2.3982 2.3982 6.7178 6.7178 9.0333 9.0333 11.1043 11.1043 11.4459 11.4459 14.0064 14.0064 k = 0.5000 0.2887 0.0728 ( 2464 PWs) bands (ev): -8.9571 -8.9571 -8.0235 -8.0235 -7.4387 -7.4387 -6.0888 -6.0888 -4.6232 -4.6232 -4.1602 -4.1602 1.1560 1.1560 2.3753 2.3753 6.9219 6.9219 8.9540 8.9540 11.0930 11.0930 11.3687 11.3687 14.0867 14.0867 k = 0.5000 0.2887 0.0582 ( 2462 PWs) bands (ev): -8.9663 -8.9663 -8.0168 -8.0168 -7.4316 -7.4316 -6.0880 -6.0880 -4.6231 -4.6231 -4.1601 -4.1601 1.1373 1.1373 2.3564 2.3564 7.1146 7.1146 8.8682 8.8682 11.0248 11.0248 11.3592 11.3592 14.1417 14.1417 k = 0.5000 0.2887 0.0437 ( 2462 PWs) bands (ev): -8.9736 -8.9736 -8.0115 -8.0115 -7.4260 -7.4260 -6.0875 -6.0875 -4.6231 -4.6231 -4.1602 -4.1602 1.1226 1.1226 2.3417 2.3417 7.2896 7.2896 8.7793 8.7793 10.9445 10.9445 11.3759 11.3759 14.1892 14.1892 k = 0.5000 0.2887 0.0291 ( 2466 PWs) bands (ev): -8.9788 -8.9788 -8.0076 -8.0076 -7.4221 -7.4221 -6.0871 -6.0871 -4.6231 -4.6231 -4.1602 -4.1602 1.1122 1.1122 2.3311 2.3311 7.4365 7.4365 8.6956 8.6956 10.8790 10.8790 11.3943 11.3943 14.2278 14.2278 k = 0.5000 0.2887 0.0146 ( 2470 PWs) bands (ev): -8.9819 -8.9819 -8.0054 -8.0054 -7.4197 -7.4197 -6.0869 -6.0869 -4.6231 -4.6231 -4.1602 -4.1602 1.1059 1.1059 2.3247 2.3247 7.5388 7.5388 8.6318 8.6318 10.8376 10.8376 11.4067 11.4067 14.2534 14.2534 k = 0.5000 0.2887-0.0000 ( 2466 PWs) bands (ev): -8.9829 -8.9829 -8.0046 -8.0046 -7.4189 -7.4189 -6.0868 -6.0868 -4.6231 -4.6231 -4.1602 -4.1602 1.1038 1.1038 2.3225 2.3225 7.5763 7.5763 8.6072 8.6072 10.8235 10.8235 11.4111 11.4111 14.2623 14.2623 k = 0.3333 0.5774-0.0000 ( 2454 PWs) bands (ev): -8.9701 -8.9701 -8.0062 -8.0062 -7.4223 -7.4200 -6.0682 -6.0682 -4.6248 -4.6171 -4.1609 -4.1609 1.3308 1.3308 1.7618 1.7798 7.6453 7.6453 9.7463 9.7463 10.8005 10.8005 10.9322 10.9935 14.1274 14.1274 k = 0.3333 0.5774 0.0146 ( 2454 PWs) bands (ev): -8.9690 -8.9690 -8.0069 -8.0069 -7.4231 -7.4208 -6.0683 -6.0683 -4.6248 -4.6171 -4.1609 -4.1609 1.3329 1.3329 1.7639 1.7819 7.6142 7.6142 9.7766 9.7766 10.8011 10.8011 10.9319 10.9932 14.0970 14.0970 k = 0.3333 0.5774 0.0291 ( 2454 PWs) bands (ev): -8.9659 -8.9659 -8.0092 -8.0092 -7.4255 -7.4232 -6.0685 -6.0685 -4.6248 -4.6171 -4.1609 -4.1609 1.3392 1.3392 1.7702 1.7882 7.5259 7.5259 9.8621 9.8621 10.8031 10.8031 10.9309 10.9923 14.0147 14.0147 k = 0.3333 0.5774 0.0437 ( 2448 PWs) bands (ev): -8.9607 -8.9607 -8.0130 -8.0130 -7.4295 -7.4272 -6.0689 -6.0689 -4.6247 -4.6171 -4.1609 -4.1609 1.3497 1.3497 1.7807 1.7986 7.3925 7.3925 9.9898 9.9898 10.8072 10.8072 10.9291 10.9906 13.8979 13.8979 k = 0.3333 0.5774 0.0582 ( 2448 PWs) bands (ev): -8.9535 -8.9535 -8.0183 -8.0183 -7.4351 -7.4328 -6.0695 -6.0695 -4.6247 -4.6171 -4.1609 -4.1609 1.3643 1.3643 1.7953 1.8132 7.2268 7.2268 10.1446 10.1446 10.8153 10.8153 10.9262 10.9878 13.7616 13.7616 k = 0.3333 0.5774 0.0728 ( 2442 PWs) bands (ev): -8.9442 -8.9442 -8.0250 -8.0250 -7.4421 -7.4398 -6.0703 -6.0703 -4.6247 -4.6172 -4.1608 -4.1608 1.3830 1.3830 1.8140 1.8319 7.0391 7.0391 10.3105 10.3105 10.8325 10.8325 10.9217 10.9835 13.6157 13.6157 k = 0.3333 0.5774 0.0873 ( 2451 PWs) bands (ev): -8.9330 -8.9330 -8.0332 -8.0332 -7.4506 -7.4485 -6.0712 -6.0712 -4.6248 -4.6173 -4.1609 -4.1609 1.4057 1.4057 1.8367 1.8546 6.8370 6.8370 10.4654 10.4654 10.8724 10.8724 10.9153 10.9771 13.4662 13.4662 k = 0.3333 0.5774 0.1019 ( 2457 PWs) bands (ev): -8.9199 -8.9199 -8.0426 -8.0426 -7.4607 -7.4585 -6.0725 -6.0725 -4.6248 -4.6174 -4.1608 -4.1608 1.4323 1.4323 1.8633 1.8813 6.6256 6.6256 10.5764 10.5764 10.9062 10.9620 10.9620 10.9680 13.3172 13.3172 k = 0.3333 0.5774 0.1164 ( 2457 PWs) bands (ev): -8.9049 -8.9049 -8.0533 -8.0533 -7.4720 -7.4699 -6.0737 -6.0737 -4.6248 -4.6175 -4.1608 -4.1608 1.4627 1.4627 1.8938 1.9118 6.4085 6.4085 10.6276 10.6276 10.8936 10.9552 11.1123 11.1123 13.1717 13.1717 k = 0.3333 0.5774 0.1310 ( 2451 PWs) bands (ev): -8.8881 -8.8881 -8.0651 -8.0651 -7.4845 -7.4825 -6.0751 -6.0751 -4.6248 -4.6175 -4.1607 -4.1607 1.4969 1.4969 1.9281 1.9460 6.1881 6.1881 10.6401 10.6401 10.8765 10.9377 11.2982 11.2982 13.0321 13.0321 k = 0.3333 0.5774 0.1455 ( 2445 PWs) bands (ev): -8.8695 -8.8695 -8.0778 -8.0778 -7.4983 -7.4962 -6.0765 -6.0765 -4.6248 -4.6176 -4.1607 -4.1607 1.5346 1.5346 1.9659 1.9839 5.9663 5.9663 10.6320 10.6320 10.8538 10.9142 11.4980 11.4980 12.9007 12.9007 k = 0.3333 0.5774 0.1601 ( 2445 PWs) bands (ev): -8.8494 -8.8494 -8.0916 -8.0916 -7.5131 -7.5111 -6.0781 -6.0781 -4.6247 -4.6177 -4.1606 -4.1606 1.5758 1.5758 2.0072 2.0252 5.7443 5.7443 10.6105 10.6105 10.8241 10.8833 11.7012 11.7012 12.7798 12.7798 k = 0.3333 0.5774 0.1746 ( 2445 PWs) bands (ev): -8.8277 -8.8277 -8.1061 -8.1061 -7.5290 -7.5270 -6.0799 -6.0799 -4.6247 -4.6178 -4.1605 -4.1605 1.6202 1.6202 2.0519 2.0699 5.5232 5.5232 10.5775 10.5775 10.7863 10.8436 11.9021 11.9021 12.6721 12.6721 k = 0.3333 0.5774 0.1892 ( 2445 PWs) bands (ev): -8.8046 -8.8046 -8.1212 -8.1212 -7.5457 -7.5438 -6.0818 -6.0818 -4.6247 -4.6179 -4.1605 -4.1605 1.6676 1.6676 2.0998 2.1178 5.3039 5.3039 10.5334 10.5334 10.7390 10.7939 12.0942 12.0942 12.5828 12.5828 k = 0.3333 0.5774 0.2037 ( 2445 PWs) bands (ev): -8.7803 -8.7803 -8.1367 -8.1367 -7.5632 -7.5614 -6.0837 -6.0837 -4.6247 -4.6180 -4.1604 -4.1604 1.7180 1.7180 2.1507 2.1687 5.0871 5.0871 10.4781 10.4781 10.6814 10.7333 12.2594 12.2594 12.5293 12.5293 k = 0.3333 0.5774 0.2183 ( 2442 PWs) bands (ev): -8.7550 -8.7550 -8.1525 -8.1525 -7.5814 -7.5796 -6.0857 -6.0857 -4.6247 -4.6181 -4.1603 -4.1603 1.7710 1.7710 2.2044 2.2224 4.8733 4.8733 10.4117 10.4117 10.6131 10.6613 12.3285 12.3285 12.4877 12.5038 k = 0.3333 0.5774 0.2329 ( 2436 PWs) bands (ev): -8.7287 -8.7287 -8.1683 -8.1683 -7.6000 -7.5983 -6.0878 -6.0878 -4.6246 -4.6182 -4.1602 -4.1602 1.8265 1.8265 2.2608 2.2789 4.6632 4.6632 10.3344 10.3344 10.5340 10.5782 12.3075 12.3075 12.4339 12.4454 k = 0.3333 0.5774 0.2474 ( 2436 PWs) bands (ev): -8.7020 -8.7020 -8.1840 -8.1840 -7.6192 -7.6176 -6.0900 -6.0900 -4.6246 -4.6183 -4.1601 -4.1601 1.8841 1.8841 2.3197 2.3377 4.4572 4.4572 10.2471 10.2471 10.4447 10.4848 12.2754 12.2754 12.3947 12.4012 k = 0.3333 0.5774 0.2620 ( 2445 PWs) bands (ev): -8.6749 -8.6749 -8.1993 -8.1993 -7.6388 -7.6372 -6.0923 -6.0923 -4.6246 -4.6184 -4.1600 -4.1600 1.9435 1.9435 2.3807 2.3988 4.2558 4.2558 10.1507 10.1507 10.3464 10.3824 12.2501 12.2501 12.3688 12.3704 k = 0.3333 0.5774 0.2765 ( 2454 PWs) bands (ev): -8.6480 -8.6480 -8.2136 -8.2136 -7.6586 -7.6570 -6.0946 -6.0946 -4.6246 -4.6186 -4.1600 -4.1600 2.0044 2.0044 2.4438 2.4620 4.0597 4.0597 10.0468 10.0468 10.2405 10.2725 12.2345 12.2345 12.3516 12.3548 k = 0.3333 0.5774 0.2911 ( 2448 PWs) bands (ev): -8.6217 -8.6217 -8.2265 -8.2265 -7.6784 -7.6769 -6.0967 -6.0967 -4.6245 -4.6186 -4.1599 -4.1599 2.0664 2.0664 2.5087 2.5269 3.8693 3.8693 9.9368 9.9368 10.1285 10.1568 12.2283 12.2283 12.3435 12.3512 k = 0.3333 0.5774 0.3056 ( 2436 PWs) bands (ev): -8.5967 -8.5967 -8.2375 -8.2375 -7.6982 -7.6967 -6.0988 -6.0988 -4.6244 -4.6186 -4.1597 -4.1597 2.1288 2.1288 2.5751 2.5934 3.6852 3.6852 9.8221 9.8221 10.0119 10.0369 12.2306 12.2306 12.3444 12.3564 k = 0.3333 0.5774 0.3202 ( 2442 PWs) bands (ev): -8.5737 -8.5737 -8.2459 -8.2459 -7.7179 -7.7165 -6.1010 -6.1010 -4.6244 -4.6188 -4.1597 -4.1597 2.1908 2.1908 2.6427 2.6611 3.5085 3.5085 9.7043 9.7043 9.8921 9.9142 12.2404 12.2404 12.3531 12.3691 k = 0.3333 0.5774 0.3347 ( 2442 PWs) bands (ev): -8.5537 -8.5537 -8.2508 -8.2508 -7.7374 -7.7361 -6.1031 -6.1031 -4.6244 -4.6189 -4.1596 -4.1596 2.2513 2.2513 2.7113 2.7297 3.3402 3.3402 9.5846 9.5846 9.7705 9.7900 12.2565 12.2565 12.3682 12.3879 k = 0.3333 0.5774 0.3493 ( 2442 PWs) bands (ev): -8.5376 -8.5376 -8.2513 -8.2513 -7.7566 -7.7552 -6.1052 -6.1052 -4.6244 -4.6189 -4.1595 -4.1595 2.3081 2.3081 2.7805 2.7990 3.1826 3.1826 9.4641 9.4641 9.6483 9.6655 12.2779 12.2779 12.3888 12.4118 k = 0.3333 0.5774 0.3638 ( 2436 PWs) bands (ev): -8.5261 -8.5261 -8.2468 -8.2468 -7.7752 -7.7740 -6.1071 -6.1071 -4.6243 -4.6190 -4.1594 -4.1594 2.3575 2.3575 2.8501 2.8687 3.0395 3.0395 9.3440 9.3440 9.5265 9.5418 12.3037 12.3037 12.4137 12.4398 k = 0.3333 0.5774 0.3784 ( 2442 PWs) bands (ev): -8.5196 -8.5196 -8.2372 -8.2372 -7.7935 -7.7923 -6.1091 -6.1091 -4.6243 -4.6191 -4.1594 -4.1594 2.3912 2.3912 2.9189 2.9189 2.9196 2.9383 9.2252 9.2252 9.4060 9.4196 12.3330 12.3330 12.4420 12.4710 k = 0.3333 0.5774 0.3929 ( 2433 PWs) bands (ev): -8.5175 -8.5175 -8.2230 -8.2230 -7.8110 -7.8098 -6.1109 -6.1109 -4.6242 -4.6191 -4.1593 -4.1593 2.3942 2.3942 2.8359 2.8359 2.9887 3.0075 9.1086 9.1086 9.2876 9.2998 12.3651 12.3651 12.4731 12.5047 k = 0.3333 0.5774 0.4075 ( 2433 PWs) bands (ev): -8.5192 -8.5192 -8.2051 -8.2051 -7.8278 -7.8267 -6.1126 -6.1126 -4.6242 -4.6192 -4.1592 -4.1592 2.3522 2.3522 2.8046 2.8046 3.0569 3.0759 8.9948 8.9948 9.1723 9.1833 12.3992 12.3992 12.5061 12.5402 k = 0.3333 0.5774 0.4220 ( 2442 PWs) bands (ev): -8.5236 -8.5236 -8.1847 -8.1847 -7.8440 -7.8429 -6.1144 -6.1144 -4.6242 -4.6193 -4.1591 -4.1591 2.2732 2.2732 2.8170 2.8170 3.1239 3.1430 8.8848 8.8848 9.0606 9.0706 12.4347 12.4347 12.5404 12.5769 k = 0.3333 0.5774 0.4366 ( 2445 PWs) bands (ev): -8.5299 -8.5299 -8.1627 -8.1627 -7.8592 -7.8581 -6.1160 -6.1160 -4.6241 -4.6193 -4.1591 -4.1591 2.1774 2.1774 2.8528 2.8528 3.1892 3.2084 8.7792 8.7792 8.9534 8.9625 12.4708 12.4708 12.5754 12.6140 k = 0.3333 0.5774 0.4512 ( 2454 PWs) bands (ev): -8.5372 -8.5372 -8.1401 -8.1401 -7.8735 -7.8724 -6.1174 -6.1174 -4.6242 -4.6194 -4.1590 -4.1590 2.0779 2.0779 2.8985 2.8985 3.2522 3.2716 8.6786 8.6786 8.8513 8.8597 12.5071 12.5071 12.6104 12.6511 k = 0.3333 0.5774 0.4657 ( 2454 PWs) bands (ev): -8.5450 -8.5450 -8.1177 -8.1177 -7.8867 -7.8857 -6.1186 -6.1186 -4.6241 -4.6194 -4.1590 -4.1590 1.9810 1.9810 2.9477 2.9477 3.3125 3.3320 8.5839 8.5839 8.7549 8.7627 12.5428 12.5428 12.6449 12.6875 k = 0.3333 0.5774 0.4803 ( 2454 PWs) bands (ev): -8.5529 -8.5529 -8.0959 -8.0959 -7.8989 -7.8979 -6.1197 -6.1197 -4.6242 -4.6195 -4.1590 -4.1590 1.8900 1.8900 2.9970 2.9970 3.3695 3.3892 8.4955 8.4955 8.6651 8.6723 12.5774 12.5774 12.6783 12.7227 k = 0.3333 0.5774 0.4948 ( 2448 PWs) bands (ev): -8.5604 -8.5604 -8.0753 -8.0753 -7.9098 -7.9088 -6.1208 -6.1208 -4.6241 -4.6195 -4.1589 -4.1589 1.8063 1.8063 3.0444 3.0444 3.4227 3.4425 8.4143 8.4143 8.5823 8.5892 12.6104 12.6104 12.7101 12.7561 k = 0.3333 0.5774 0.5094 ( 2454 PWs) bands (ev): -8.5676 -8.5676 -8.0564 -8.0564 -7.9197 -7.9187 -6.1218 -6.1218 -4.6241 -4.6195 -4.1589 -4.1589 1.7310 1.7310 3.0888 3.0888 3.4714 3.4913 8.3407 8.3407 8.5073 8.5139 12.6411 12.6411 12.7396 12.7872 k = 0.3333 0.5774 0.5239 ( 2448 PWs) bands (ev): -8.5741 -8.5741 -8.0393 -8.0393 -7.9283 -7.9273 -6.1224 -6.1224 -4.6240 -4.6196 -4.1588 -4.1588 1.6648 1.6648 3.1291 3.1291 3.5150 3.5351 8.2755 8.2755 8.4408 8.4471 12.6690 12.6690 12.7665 12.8154 k = 0.3333 0.5774 0.5385 ( 2448 PWs) bands (ev): -8.5798 -8.5798 -8.0244 -8.0244 -7.9356 -7.9347 -6.1231 -6.1231 -4.6240 -4.6196 -4.1588 -4.1588 1.6081 1.6081 3.1646 3.1646 3.5531 3.5733 8.2191 8.2191 8.3832 8.3893 12.6936 12.6936 12.7901 12.8402 k = 0.3333 0.5774 0.5530 ( 2448 PWs) bands (ev): -8.5845 -8.5845 -8.0119 -8.0119 -7.9417 -7.9408 -6.1236 -6.1236 -4.6240 -4.6196 -4.1588 -4.1588 1.5613 1.5613 3.1945 3.1945 3.5851 3.6054 8.1722 8.1722 8.3353 8.3412 12.7145 12.7145 12.8102 12.8612 k = 0.3333 0.5774 0.5676 ( 2454 PWs) bands (ev): -8.5883 -8.5883 -8.0020 -8.0020 -7.9465 -7.9456 -6.1241 -6.1241 -4.6240 -4.6196 -4.1587 -4.1587 1.5246 1.5246 3.2183 3.2183 3.6105 3.6309 8.1352 8.1352 8.2974 8.3033 12.7312 12.7312 12.8262 12.8780 k = 0.3333 0.5774 0.5821 ( 2454 PWs) bands (ev): -8.5911 -8.5911 -7.9949 -7.9949 -7.9499 -7.9490 -6.1244 -6.1244 -4.6240 -4.6196 -4.1587 -4.1587 1.4983 1.4983 3.2357 3.2357 3.6290 3.6494 8.1085 8.1085 8.2701 8.2758 12.7433 12.7433 12.8378 12.8903 k = 0.3333 0.5774 0.5967 ( 2448 PWs) bands (ev): -8.5927 -8.5927 -7.9905 -7.9905 -7.9519 -7.9510 -6.1245 -6.1245 -4.6240 -4.6196 -4.1587 -4.1587 1.4824 1.4824 3.2463 3.2463 3.6402 3.6607 8.0923 8.0923 8.2535 8.2593 12.7508 12.7508 12.8449 12.8977 k = 0.3333 0.5774 0.6112 ( 2442 PWs) bands (ev): -8.5932 -8.5932 -7.9891 -7.9891 -7.9525 -7.9516 -6.1246 -6.1246 -4.6239 -4.6196 -4.1586 -4.1586 1.4771 1.4771 3.2498 3.2498 3.6439 3.6645 8.0869 8.0869 8.2480 8.2537 12.7532 12.7532 12.8473 12.9002 Writing output data file AgI.save init_run : 0.71s CPU 0.41s WALL ( 1 calls) electrons : 152.19s CPU 84.70s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.08s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 152.16s CPU 84.67s 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 : 0.22s CPU 0.12s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.11s WALL ( 353 calls) cegterg : 138.44s CPU 75.34s WALL ( 422 calls) Called by sum_band: Called by *egterg: h_psi : 71.88s CPU 41.19s WALL ( 7102 calls) s_psi : 3.29s CPU 1.69s WALL ( 7102 calls) g_psi : 0.17s CPU 0.08s WALL ( 6327 calls) cdiaghg : 61.36s CPU 31.65s WALL ( 6680 calls) cegterg:over : 3.98s CPU 2.10s WALL ( 6327 calls) cegterg:upda : 2.94s CPU 1.63s WALL ( 6327 calls) cegterg:last : 1.42s CPU 0.82s WALL ( 1128 calls) cdiaghg:chol : 2.79s CPU 1.55s WALL ( 6680 calls) cdiaghg:inve : 0.88s CPU 0.45s WALL ( 6680 calls) cdiaghg:para : 3.48s CPU 1.90s WALL ( 13360 calls) Called by h_psi: h_psi:vloc : 65.12s CPU 37.48s WALL ( 7102 calls) h_psi:vnl : 6.66s CPU 3.65s WALL ( 7102 calls) add_vuspsi : 4.11s CPU 2.22s WALL ( 7102 calls) General routines calbec : 2.46s CPU 1.40s WALL ( 7102 calls) fft : 0.07s CPU 0.04s WALL ( 15 calls) fftw : 62.56s CPU 35.97s WALL ( 386628 calls) davcio : 0.59s CPU 0.52s WALL ( 706 calls) Parallel routines fft_scatter : 30.49s CPU 17.32s WALL ( 386643 calls) PWSCF : 2m41.24s CPU 1m42.57s WALL This run was terminated on: 20:49:54 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=