Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 7:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Te2Pt.save/ file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 47 18 5 2061 470 77 Max 48 19 6 2066 500 84 Sum 1723 649 199 74315 17369 2897 bravais-lattice index = 14 lattice parameter (alat) = 7.5778 a.u. unit-cell volume = 488.7680 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.577801 celldm(2)= 1.000000 celldm(3)= 1.297007 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.297007 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.771006 ) PseudoPot. # 1 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Te 6.00 127.60000 Te( 1.00) Pt 10.00 195.08400 Pt( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 354 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 2) = ( 0.0108696 0.0062755 -0.0000000), wk = 0.0028249 k( 3) = ( 0.0217391 0.0125511 -0.0000000), wk = 0.0028249 k( 4) = ( 0.0326087 0.0188266 -0.0000000), wk = 0.0028249 k( 5) = ( 0.0434783 0.0251022 -0.0000000), wk = 0.0028249 k( 6) = ( 0.0543478 0.0313777 -0.0000000), wk = 0.0028249 k( 7) = ( 0.0652174 0.0376533 -0.0000000), wk = 0.0028249 k( 8) = ( 0.0760870 0.0439288 -0.0000000), wk = 0.0028249 k( 9) = ( 0.0869565 0.0502044 -0.0000000), wk = 0.0028249 k( 10) = ( 0.0978261 0.0564799 -0.0000000), wk = 0.0028249 k( 11) = ( 0.1086957 0.0627555 -0.0000000), wk = 0.0028249 k( 12) = ( 0.1195652 0.0690310 -0.0000000), wk = 0.0028249 k( 13) = ( 0.1304348 0.0753066 -0.0000000), wk = 0.0028249 k( 14) = ( 0.1413043 0.0815821 -0.0000000), wk = 0.0028249 k( 15) = ( 0.1521739 0.0878576 -0.0000000), wk = 0.0028249 k( 16) = ( 0.1630435 0.0941332 -0.0000000), wk = 0.0028249 k( 17) = ( 0.1739130 0.1004087 -0.0000000), wk = 0.0028249 k( 18) = ( 0.1847826 0.1066843 -0.0000000), wk = 0.0028249 k( 19) = ( 0.1956522 0.1129598 -0.0000000), wk = 0.0028249 k( 20) = ( 0.2065217 0.1192354 -0.0000000), wk = 0.0028249 k( 21) = ( 0.2173913 0.1255109 -0.0000000), wk = 0.0028249 k( 22) = ( 0.2282609 0.1317865 -0.0000000), wk = 0.0028249 k( 23) = ( 0.2391304 0.1380620 -0.0000000), wk = 0.0028249 k( 24) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0028249 k( 25) = ( 0.2608696 0.1506131 -0.0000000), wk = 0.0028249 k( 26) = ( 0.2717391 0.1568887 -0.0000000), wk = 0.0028249 k( 27) = ( 0.2826087 0.1631642 -0.0000000), wk = 0.0028249 k( 28) = ( 0.2934783 0.1694398 -0.0000000), wk = 0.0028249 k( 29) = ( 0.3043478 0.1757153 -0.0000000), wk = 0.0028249 k( 30) = ( 0.3152174 0.1819908 -0.0000000), wk = 0.0028249 k( 31) = ( 0.3260870 0.1882664 -0.0000000), wk = 0.0028249 k( 32) = ( 0.3369565 0.1945419 -0.0000000), wk = 0.0028249 k( 33) = ( 0.3478261 0.2008175 -0.0000000), wk = 0.0028249 k( 34) = ( 0.3586956 0.2070930 -0.0000000), wk = 0.0028249 k( 35) = ( 0.3695652 0.2133686 -0.0000000), wk = 0.0028249 k( 36) = ( 0.3804348 0.2196441 -0.0000000), wk = 0.0028249 k( 37) = ( 0.3913044 0.2259197 -0.0000000), wk = 0.0028249 k( 38) = ( 0.4021739 0.2321952 -0.0000000), wk = 0.0028249 k( 39) = ( 0.4130435 0.2384708 -0.0000000), wk = 0.0028249 k( 40) = ( 0.4239130 0.2447463 -0.0000000), wk = 0.0028249 k( 41) = ( 0.4347826 0.2510219 -0.0000000), wk = 0.0028249 k( 42) = ( 0.4456522 0.2572974 -0.0000000), wk = 0.0028249 k( 43) = ( 0.4565217 0.2635729 -0.0000000), wk = 0.0028249 k( 44) = ( 0.4673913 0.2698485 -0.0000000), wk = 0.0028249 k( 45) = ( 0.4782609 0.2761240 -0.0000000), wk = 0.0028249 k( 46) = ( 0.4891304 0.2823996 -0.0000000), wk = 0.0028249 k( 47) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028249 k( 48) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028249 k( 49) = ( 0.4938272 0.2993668 -0.0000000), wk = 0.0028249 k( 50) = ( 0.4876543 0.3100585 -0.0000000), wk = 0.0028249 k( 51) = ( 0.4814815 0.3207502 -0.0000000), wk = 0.0028249 k( 52) = ( 0.4753086 0.3314418 -0.0000000), wk = 0.0028249 k( 53) = ( 0.4691358 0.3421335 -0.0000000), wk = 0.0028249 k( 54) = ( 0.4629630 0.3528252 -0.0000000), wk = 0.0028249 k( 55) = ( 0.4567901 0.3635168 -0.0000000), wk = 0.0028249 k( 56) = ( 0.4506173 0.3742085 -0.0000000), wk = 0.0028249 k( 57) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0028249 k( 58) = ( 0.4382716 0.3955918 -0.0000000), wk = 0.0028249 k( 59) = ( 0.4320988 0.4062835 -0.0000000), wk = 0.0028249 k( 60) = ( 0.4259259 0.4169752 -0.0000000), wk = 0.0028249 k( 61) = ( 0.4197531 0.4276669 -0.0000000), wk = 0.0028249 k( 62) = ( 0.4135802 0.4383585 -0.0000000), wk = 0.0028249 k( 63) = ( 0.4074074 0.4490502 -0.0000000), wk = 0.0028249 k( 64) = ( 0.4012346 0.4597419 -0.0000000), wk = 0.0028249 k( 65) = ( 0.3950617 0.4704335 -0.0000000), wk = 0.0028249 k( 66) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0028249 k( 67) = ( 0.3827160 0.4918169 -0.0000000), wk = 0.0028249 k( 68) = ( 0.3765432 0.5025086 -0.0000000), wk = 0.0028249 k( 69) = ( 0.3703704 0.5132002 -0.0000000), wk = 0.0028249 k( 70) = ( 0.3641975 0.5238919 -0.0000000), wk = 0.0028249 k( 71) = ( 0.3580247 0.5345836 -0.0000000), wk = 0.0028249 k( 72) = ( 0.3518519 0.5452753 -0.0000000), wk = 0.0028249 k( 73) = ( 0.3456790 0.5559669 -0.0000000), wk = 0.0028249 k( 74) = ( 0.3395062 0.5666586 -0.0000000), wk = 0.0028249 k( 75) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028249 k( 76) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028249 k( 77) = ( 0.3270440 0.5664569 -0.0000000), wk = 0.0028249 k( 78) = ( 0.3207547 0.5555635 -0.0000000), wk = 0.0028249 k( 79) = ( 0.3144654 0.5446701 -0.0000000), wk = 0.0028249 k( 80) = ( 0.3081761 0.5337767 -0.0000000), wk = 0.0028249 k( 81) = ( 0.3018868 0.5228833 -0.0000000), wk = 0.0028249 k( 82) = ( 0.2955975 0.5119899 -0.0000000), wk = 0.0028249 k( 83) = ( 0.2893082 0.5010965 -0.0000000), wk = 0.0028249 k( 84) = ( 0.2830189 0.4902031 -0.0000000), wk = 0.0028249 k( 85) = ( 0.2767296 0.4793097 -0.0000000), wk = 0.0028249 k( 86) = ( 0.2704402 0.4684163 -0.0000000), wk = 0.0028249 k( 87) = ( 0.2641509 0.4575228 -0.0000000), wk = 0.0028249 k( 88) = ( 0.2578616 0.4466295 -0.0000000), wk = 0.0028249 k( 89) = ( 0.2515723 0.4357361 -0.0000000), wk = 0.0028249 k( 90) = ( 0.2452830 0.4248427 -0.0000000), wk = 0.0028249 k( 91) = ( 0.2389937 0.4139492 -0.0000000), wk = 0.0028249 k( 92) = ( 0.2327044 0.4030558 -0.0000000), wk = 0.0028249 k( 93) = ( 0.2264151 0.3921624 -0.0000000), wk = 0.0028249 k( 94) = ( 0.2201258 0.3812691 -0.0000000), wk = 0.0028249 k( 95) = ( 0.2138365 0.3703756 -0.0000000), wk = 0.0028249 k( 96) = ( 0.2075472 0.3594822 -0.0000000), wk = 0.0028249 k( 97) = ( 0.2012579 0.3485888 -0.0000000), wk = 0.0028249 k( 98) = ( 0.1949685 0.3376954 -0.0000000), wk = 0.0028249 k( 99) = ( 0.1886792 0.3268020 -0.0000000), wk = 0.0028249 k( 100) = ( 0.1823899 0.3159086 -0.0000000), wk = 0.0028249 k( 101) = ( 0.1761006 0.3050152 -0.0000000), wk = 0.0028249 k( 102) = ( 0.1698113 0.2941218 -0.0000000), wk = 0.0028249 k( 103) = ( 0.1635220 0.2832284 -0.0000000), wk = 0.0028249 k( 104) = ( 0.1572327 0.2723350 -0.0000000), wk = 0.0028249 k( 105) = ( 0.1509434 0.2614416 -0.0000000), wk = 0.0028249 k( 106) = ( 0.1446541 0.2505482 -0.0000000), wk = 0.0028249 k( 107) = ( 0.1383648 0.2396548 -0.0000000), wk = 0.0028249 k( 108) = ( 0.1320755 0.2287614 -0.0000000), wk = 0.0028249 k( 109) = ( 0.1257862 0.2178680 -0.0000000), wk = 0.0028249 k( 110) = ( 0.1194969 0.2069746 -0.0000000), wk = 0.0028249 k( 111) = ( 0.1132076 0.1960812 -0.0000000), wk = 0.0028249 k( 112) = ( 0.1069182 0.1851878 -0.0000000), wk = 0.0028249 k( 113) = ( 0.1006289 0.1742944 -0.0000000), wk = 0.0028249 k( 114) = ( 0.0943396 0.1634010 -0.0000000), wk = 0.0028249 k( 115) = ( 0.0880503 0.1525076 -0.0000000), wk = 0.0028249 k( 116) = ( 0.0817610 0.1416142 -0.0000000), wk = 0.0028249 k( 117) = ( 0.0754717 0.1307208 -0.0000000), wk = 0.0028249 k( 118) = ( 0.0691824 0.1198274 -0.0000000), wk = 0.0028249 k( 119) = ( 0.0628931 0.1089340 -0.0000000), wk = 0.0028249 k( 120) = ( 0.0566038 0.0980406 -0.0000000), wk = 0.0028249 k( 121) = ( 0.0503145 0.0871472 -0.0000000), wk = 0.0028249 k( 122) = ( 0.0440252 0.0762538 -0.0000000), wk = 0.0028249 k( 123) = ( 0.0377359 0.0653604 -0.0000000), wk = 0.0028249 k( 124) = ( 0.0314465 0.0544670 -0.0000000), wk = 0.0028249 k( 125) = ( 0.0251572 0.0435736 -0.0000000), wk = 0.0028249 k( 126) = ( 0.0188679 0.0326802 -0.0000000), wk = 0.0028249 k( 127) = ( 0.0125786 0.0217868 -0.0000000), wk = 0.0028249 k( 128) = ( 0.0062893 0.0108934 -0.0000000), wk = 0.0028249 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 131) = ( 0.0000000 0.0000000 0.0124356), wk = 0.0028249 k( 132) = ( 0.0000000 0.0000000 0.0248711), wk = 0.0028249 k( 133) = ( 0.0000000 0.0000000 0.0373067), wk = 0.0028249 k( 134) = ( 0.0000000 0.0000000 0.0497423), wk = 0.0028249 k( 135) = ( 0.0000000 0.0000000 0.0621779), wk = 0.0028249 k( 136) = ( 0.0000000 0.0000000 0.0746134), wk = 0.0028249 k( 137) = ( 0.0000000 0.0000000 0.0870490), wk = 0.0028249 k( 138) = ( 0.0000000 0.0000000 0.0994846), wk = 0.0028249 k( 139) = ( 0.0000000 0.0000000 0.1119202), wk = 0.0028249 k( 140) = ( 0.0000000 0.0000000 0.1243557), wk = 0.0028249 k( 141) = ( 0.0000000 0.0000000 0.1367913), wk = 0.0028249 k( 142) = ( 0.0000000 0.0000000 0.1492269), wk = 0.0028249 k( 143) = ( 0.0000000 0.0000000 0.1616625), wk = 0.0028249 k( 144) = ( 0.0000000 0.0000000 0.1740980), wk = 0.0028249 k( 145) = ( 0.0000000 0.0000000 0.1865336), wk = 0.0028249 k( 146) = ( 0.0000000 0.0000000 0.1989692), wk = 0.0028249 k( 147) = ( 0.0000000 0.0000000 0.2114048), wk = 0.0028249 k( 148) = ( 0.0000000 0.0000000 0.2238403), wk = 0.0028249 k( 149) = ( 0.0000000 0.0000000 0.2362759), wk = 0.0028249 k( 150) = ( 0.0000000 0.0000000 0.2487115), wk = 0.0028249 k( 151) = ( 0.0000000 0.0000000 0.2611471), wk = 0.0028249 k( 152) = ( 0.0000000 0.0000000 0.2735826), wk = 0.0028249 k( 153) = ( 0.0000000 0.0000000 0.2860182), wk = 0.0028249 k( 154) = ( 0.0000000 0.0000000 0.2984538), wk = 0.0028249 k( 155) = ( 0.0000000 0.0000000 0.3108893), wk = 0.0028249 k( 156) = ( 0.0000000 0.0000000 0.3233249), wk = 0.0028249 k( 157) = ( 0.0000000 0.0000000 0.3357605), wk = 0.0028249 k( 158) = ( 0.0000000 0.0000000 0.3481961), wk = 0.0028249 k( 159) = ( 0.0000000 0.0000000 0.3606316), wk = 0.0028249 k( 160) = ( 0.0000000 0.0000000 0.3730672), wk = 0.0028249 k( 161) = ( 0.0000000 0.0000000 0.3855028), wk = 0.0028249 k( 162) = ( 0.0000000 0.0000000 0.3855028), wk = 0.0028249 k( 163) = ( 0.0108696 0.0062755 0.3855028), wk = 0.0028249 k( 164) = ( 0.0217391 0.0125511 0.3855028), wk = 0.0028249 k( 165) = ( 0.0326087 0.0188266 0.3855028), wk = 0.0028249 k( 166) = ( 0.0434783 0.0251022 0.3855028), wk = 0.0028249 k( 167) = ( 0.0543478 0.0313777 0.3855028), wk = 0.0028249 k( 168) = ( 0.0652174 0.0376533 0.3855028), wk = 0.0028249 k( 169) = ( 0.0760870 0.0439288 0.3855028), wk = 0.0028249 k( 170) = ( 0.0869565 0.0502044 0.3855028), wk = 0.0028249 k( 171) = ( 0.0978261 0.0564799 0.3855028), wk = 0.0028249 k( 172) = ( 0.1086957 0.0627555 0.3855028), wk = 0.0028249 k( 173) = ( 0.1195652 0.0690310 0.3855028), wk = 0.0028249 k( 174) = ( 0.1304348 0.0753066 0.3855028), wk = 0.0028249 k( 175) = ( 0.1413043 0.0815821 0.3855028), wk = 0.0028249 k( 176) = ( 0.1521739 0.0878576 0.3855028), wk = 0.0028249 k( 177) = ( 0.1630435 0.0941332 0.3855028), wk = 0.0028249 k( 178) = ( 0.1739130 0.1004087 0.3855028), wk = 0.0028249 k( 179) = ( 0.1847826 0.1066843 0.3855028), wk = 0.0028249 k( 180) = ( 0.1956522 0.1129598 0.3855028), wk = 0.0028249 k( 181) = ( 0.2065217 0.1192354 0.3855028), wk = 0.0028249 k( 182) = ( 0.2173913 0.1255109 0.3855028), wk = 0.0028249 k( 183) = ( 0.2282609 0.1317865 0.3855028), wk = 0.0028249 k( 184) = ( 0.2391304 0.1380620 0.3855028), wk = 0.0028249 k( 185) = ( 0.2500000 0.1443376 0.3855028), wk = 0.0028249 k( 186) = ( 0.2608696 0.1506131 0.3855028), wk = 0.0028249 k( 187) = ( 0.2717391 0.1568887 0.3855028), wk = 0.0028249 k( 188) = ( 0.2826087 0.1631642 0.3855028), wk = 0.0028249 k( 189) = ( 0.2934783 0.1694398 0.3855028), wk = 0.0028249 k( 190) = ( 0.3043478 0.1757153 0.3855028), wk = 0.0028249 k( 191) = ( 0.3152174 0.1819908 0.3855028), wk = 0.0028249 k( 192) = ( 0.3260870 0.1882664 0.3855028), wk = 0.0028249 k( 193) = ( 0.3369565 0.1945419 0.3855028), wk = 0.0028249 k( 194) = ( 0.3478261 0.2008175 0.3855028), wk = 0.0028249 k( 195) = ( 0.3586956 0.2070930 0.3855028), wk = 0.0028249 k( 196) = ( 0.3695652 0.2133686 0.3855028), wk = 0.0028249 k( 197) = ( 0.3804348 0.2196441 0.3855028), wk = 0.0028249 k( 198) = ( 0.3913044 0.2259197 0.3855028), wk = 0.0028249 k( 199) = ( 0.4021739 0.2321952 0.3855028), wk = 0.0028249 k( 200) = ( 0.4130435 0.2384708 0.3855028), wk = 0.0028249 k( 201) = ( 0.4239130 0.2447463 0.3855028), wk = 0.0028249 k( 202) = ( 0.4347826 0.2510219 0.3855028), wk = 0.0028249 k( 203) = ( 0.4456522 0.2572974 0.3855028), wk = 0.0028249 k( 204) = ( 0.4565217 0.2635729 0.3855028), wk = 0.0028249 k( 205) = ( 0.4673913 0.2698485 0.3855028), wk = 0.0028249 k( 206) = ( 0.4782609 0.2761240 0.3855028), wk = 0.0028249 k( 207) = ( 0.4891304 0.2823996 0.3855028), wk = 0.0028249 k( 208) = ( 0.5000000 0.2886751 0.3855028), wk = 0.0028249 k( 209) = ( 0.5000000 0.2886751 0.3855028), wk = 0.0028249 k( 210) = ( 0.4938272 0.2993668 0.3855028), wk = 0.0028249 k( 211) = ( 0.4876543 0.3100585 0.3855028), wk = 0.0028249 k( 212) = ( 0.4814815 0.3207502 0.3855028), wk = 0.0028249 k( 213) = ( 0.4753086 0.3314418 0.3855028), wk = 0.0028249 k( 214) = ( 0.4691358 0.3421335 0.3855028), wk = 0.0028249 k( 215) = ( 0.4629630 0.3528252 0.3855028), wk = 0.0028249 k( 216) = ( 0.4567901 0.3635168 0.3855028), wk = 0.0028249 k( 217) = ( 0.4506173 0.3742085 0.3855028), wk = 0.0028249 k( 218) = ( 0.4444444 0.3849002 0.3855028), wk = 0.0028249 k( 219) = ( 0.4382716 0.3955918 0.3855028), wk = 0.0028249 k( 220) = ( 0.4320988 0.4062835 0.3855028), wk = 0.0028249 k( 221) = ( 0.4259259 0.4169752 0.3855028), wk = 0.0028249 k( 222) = ( 0.4197531 0.4276669 0.3855028), wk = 0.0028249 k( 223) = ( 0.4135802 0.4383585 0.3855028), wk = 0.0028249 k( 224) = ( 0.4074074 0.4490502 0.3855028), wk = 0.0028249 k( 225) = ( 0.4012346 0.4597419 0.3855028), wk = 0.0028249 k( 226) = ( 0.3950617 0.4704335 0.3855028), wk = 0.0028249 k( 227) = ( 0.3888889 0.4811252 0.3855028), wk = 0.0028249 k( 228) = ( 0.3827160 0.4918169 0.3855028), wk = 0.0028249 k( 229) = ( 0.3765432 0.5025086 0.3855028), wk = 0.0028249 k( 230) = ( 0.3703704 0.5132002 0.3855028), wk = 0.0028249 k( 231) = ( 0.3641975 0.5238919 0.3855028), wk = 0.0028249 k( 232) = ( 0.3580247 0.5345836 0.3855028), wk = 0.0028249 k( 233) = ( 0.3518519 0.5452753 0.3855028), wk = 0.0028249 k( 234) = ( 0.3456790 0.5559669 0.3855028), wk = 0.0028249 k( 235) = ( 0.3395062 0.5666586 0.3855028), wk = 0.0028249 k( 236) = ( 0.3333333 0.5773503 0.3855028), wk = 0.0028249 k( 237) = ( 0.3333333 0.5773503 0.3855028), wk = 0.0028249 k( 238) = ( 0.3270440 0.5664569 0.3855028), wk = 0.0028249 k( 239) = ( 0.3207547 0.5555635 0.3855028), wk = 0.0028249 k( 240) = ( 0.3144654 0.5446701 0.3855028), wk = 0.0028249 k( 241) = ( 0.3081761 0.5337767 0.3855028), wk = 0.0028249 k( 242) = ( 0.3018868 0.5228833 0.3855028), wk = 0.0028249 k( 243) = ( 0.2955975 0.5119899 0.3855028), wk = 0.0028249 k( 244) = ( 0.2893082 0.5010965 0.3855028), wk = 0.0028249 k( 245) = ( 0.2830189 0.4902031 0.3855028), wk = 0.0028249 k( 246) = ( 0.2767296 0.4793097 0.3855028), wk = 0.0028249 k( 247) = ( 0.2704402 0.4684163 0.3855028), wk = 0.0028249 k( 248) = ( 0.2641509 0.4575228 0.3855028), wk = 0.0028249 k( 249) = ( 0.2578616 0.4466295 0.3855028), wk = 0.0028249 k( 250) = ( 0.2515723 0.4357361 0.3855028), wk = 0.0028249 k( 251) = ( 0.2452830 0.4248427 0.3855028), wk = 0.0028249 k( 252) = ( 0.2389937 0.4139492 0.3855028), wk = 0.0028249 k( 253) = ( 0.2327044 0.4030558 0.3855028), wk = 0.0028249 k( 254) = ( 0.2264151 0.3921624 0.3855028), wk = 0.0028249 k( 255) = ( 0.2201258 0.3812691 0.3855028), wk = 0.0028249 k( 256) = ( 0.2138365 0.3703756 0.3855028), wk = 0.0028249 k( 257) = ( 0.2075472 0.3594822 0.3855028), wk = 0.0028249 k( 258) = ( 0.2012579 0.3485888 0.3855028), wk = 0.0028249 k( 259) = ( 0.1949685 0.3376954 0.3855028), wk = 0.0028249 k( 260) = ( 0.1886792 0.3268020 0.3855028), wk = 0.0028249 k( 261) = ( 0.1823899 0.3159086 0.3855028), wk = 0.0028249 k( 262) = ( 0.1761006 0.3050152 0.3855028), wk = 0.0028249 k( 263) = ( 0.1698113 0.2941218 0.3855028), wk = 0.0028249 k( 264) = ( 0.1635220 0.2832284 0.3855028), wk = 0.0028249 k( 265) = ( 0.1572327 0.2723350 0.3855028), wk = 0.0028249 k( 266) = ( 0.1509434 0.2614416 0.3855028), wk = 0.0028249 k( 267) = ( 0.1446541 0.2505482 0.3855028), wk = 0.0028249 k( 268) = ( 0.1383648 0.2396548 0.3855028), wk = 0.0028249 k( 269) = ( 0.1320755 0.2287614 0.3855028), wk = 0.0028249 k( 270) = ( 0.1257862 0.2178680 0.3855028), wk = 0.0028249 k( 271) = ( 0.1194969 0.2069746 0.3855028), wk = 0.0028249 k( 272) = ( 0.1132076 0.1960812 0.3855028), wk = 0.0028249 k( 273) = ( 0.1069182 0.1851878 0.3855028), wk = 0.0028249 k( 274) = ( 0.1006289 0.1742944 0.3855028), wk = 0.0028249 k( 275) = ( 0.0943396 0.1634010 0.3855028), wk = 0.0028249 k( 276) = ( 0.0880503 0.1525076 0.3855028), wk = 0.0028249 k( 277) = ( 0.0817610 0.1416142 0.3855028), wk = 0.0028249 k( 278) = ( 0.0754717 0.1307208 0.3855028), wk = 0.0028249 k( 279) = ( 0.0691824 0.1198274 0.3855028), wk = 0.0028249 k( 280) = ( 0.0628931 0.1089340 0.3855028), wk = 0.0028249 k( 281) = ( 0.0566038 0.0980406 0.3855028), wk = 0.0028249 k( 282) = ( 0.0503145 0.0871472 0.3855028), wk = 0.0028249 k( 283) = ( 0.0440252 0.0762538 0.3855028), wk = 0.0028249 k( 284) = ( 0.0377359 0.0653604 0.3855028), wk = 0.0028249 k( 285) = ( 0.0314465 0.0544670 0.3855028), wk = 0.0028249 k( 286) = ( 0.0251572 0.0435736 0.3855028), wk = 0.0028249 k( 287) = ( 0.0188679 0.0326802 0.3855028), wk = 0.0028249 k( 288) = ( 0.0125786 0.0217868 0.3855028), wk = 0.0028249 k( 289) = ( 0.0062893 0.0108934 0.3855028), wk = 0.0028249 k( 290) = ( 0.0000000 0.0000000 0.3855028), wk = 0.0028249 k( 291) = ( 0.5000000 0.2886751 0.3855028), wk = 0.0028249 k( 292) = ( 0.5000000 0.2886751 0.3730672), wk = 0.0028249 k( 293) = ( 0.5000000 0.2886751 0.3606316), wk = 0.0028249 k( 294) = ( 0.5000000 0.2886751 0.3481961), wk = 0.0028249 k( 295) = ( 0.5000000 0.2886751 0.3357605), wk = 0.0028249 k( 296) = ( 0.5000000 0.2886751 0.3233249), wk = 0.0028249 k( 297) = ( 0.5000000 0.2886751 0.3108893), wk = 0.0028249 k( 298) = ( 0.5000000 0.2886751 0.2984538), wk = 0.0028249 k( 299) = ( 0.5000000 0.2886751 0.2860182), wk = 0.0028249 k( 300) = ( 0.5000000 0.2886751 0.2735826), wk = 0.0028249 k( 301) = ( 0.5000000 0.2886751 0.2611471), wk = 0.0028249 k( 302) = ( 0.5000000 0.2886751 0.2487115), wk = 0.0028249 k( 303) = ( 0.5000000 0.2886751 0.2362759), wk = 0.0028249 k( 304) = ( 0.5000000 0.2886751 0.2238403), wk = 0.0028249 k( 305) = ( 0.5000000 0.2886751 0.2114048), wk = 0.0028249 k( 306) = ( 0.5000000 0.2886751 0.1989692), wk = 0.0028249 k( 307) = ( 0.5000000 0.2886751 0.1865336), wk = 0.0028249 k( 308) = ( 0.5000000 0.2886751 0.1740980), wk = 0.0028249 k( 309) = ( 0.5000000 0.2886751 0.1616625), wk = 0.0028249 k( 310) = ( 0.5000000 0.2886751 0.1492269), wk = 0.0028249 k( 311) = ( 0.5000000 0.2886751 0.1367913), wk = 0.0028249 k( 312) = ( 0.5000000 0.2886751 0.1243557), wk = 0.0028249 k( 313) = ( 0.5000000 0.2886751 0.1119202), wk = 0.0028249 k( 314) = ( 0.5000000 0.2886751 0.0994846), wk = 0.0028249 k( 315) = ( 0.5000000 0.2886751 0.0870490), wk = 0.0028249 k( 316) = ( 0.5000000 0.2886751 0.0746134), wk = 0.0028249 k( 317) = ( 0.5000000 0.2886751 0.0621779), wk = 0.0028249 k( 318) = ( 0.5000000 0.2886751 0.0497423), wk = 0.0028249 k( 319) = ( 0.5000000 0.2886751 0.0373067), wk = 0.0028249 k( 320) = ( 0.5000000 0.2886751 0.0248711), wk = 0.0028249 k( 321) = ( 0.5000000 0.2886751 0.0124356), wk = 0.0028249 k( 322) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028249 k( 323) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028249 k( 324) = ( 0.3333333 0.5773503 0.0124356), wk = 0.0028249 k( 325) = ( 0.3333333 0.5773503 0.0248711), wk = 0.0028249 k( 326) = ( 0.3333333 0.5773503 0.0373067), wk = 0.0028249 k( 327) = ( 0.3333333 0.5773503 0.0497423), wk = 0.0028249 k( 328) = ( 0.3333333 0.5773503 0.0621779), wk = 0.0028249 k( 329) = ( 0.3333333 0.5773503 0.0746134), wk = 0.0028249 k( 330) = ( 0.3333333 0.5773503 0.0870490), wk = 0.0028249 k( 331) = ( 0.3333333 0.5773503 0.0994846), wk = 0.0028249 k( 332) = ( 0.3333333 0.5773503 0.1119202), wk = 0.0028249 k( 333) = ( 0.3333333 0.5773503 0.1243557), wk = 0.0028249 k( 334) = ( 0.3333333 0.5773503 0.1367913), wk = 0.0028249 k( 335) = ( 0.3333333 0.5773503 0.1492269), wk = 0.0028249 k( 336) = ( 0.3333333 0.5773503 0.1616625), wk = 0.0028249 k( 337) = ( 0.3333333 0.5773503 0.1740980), wk = 0.0028249 k( 338) = ( 0.3333333 0.5773503 0.1865336), wk = 0.0028249 k( 339) = ( 0.3333333 0.5773503 0.1989692), wk = 0.0028249 k( 340) = ( 0.3333333 0.5773503 0.2114048), wk = 0.0028249 k( 341) = ( 0.3333333 0.5773503 0.2238403), wk = 0.0028249 k( 342) = ( 0.3333333 0.5773503 0.2362759), wk = 0.0028249 k( 343) = ( 0.3333333 0.5773503 0.2487115), wk = 0.0028249 k( 344) = ( 0.3333333 0.5773503 0.2611471), wk = 0.0028249 k( 345) = ( 0.3333333 0.5773503 0.2735826), wk = 0.0028249 k( 346) = ( 0.3333333 0.5773503 0.2860182), wk = 0.0028249 k( 347) = ( 0.3333333 0.5773503 0.2984538), wk = 0.0028249 k( 348) = ( 0.3333333 0.5773503 0.3108893), wk = 0.0028249 k( 349) = ( 0.3333333 0.5773503 0.3233249), wk = 0.0028249 k( 350) = ( 0.3333333 0.5773503 0.3357605), wk = 0.0028249 k( 351) = ( 0.3333333 0.5773503 0.3481961), wk = 0.0028249 k( 352) = ( 0.3333333 0.5773503 0.3606316), wk = 0.0028249 k( 353) = ( 0.3333333 0.5773503 0.3730672), wk = 0.0028249 k( 354) = ( 0.3333333 0.5773503 0.3855028), wk = 0.0028249 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 2) = ( 0.0108696 0.0000000 0.0000000), wk = 0.0028249 k( 3) = ( 0.0217391 0.0000000 -0.0000000), wk = 0.0028249 k( 4) = ( 0.0326087 -0.0000000 -0.0000000), wk = 0.0028249 k( 5) = ( 0.0434783 0.0000000 -0.0000000), wk = 0.0028249 k( 6) = ( 0.0543478 0.0000000 -0.0000000), wk = 0.0028249 k( 7) = ( 0.0652174 -0.0000000 -0.0000000), wk = 0.0028249 k( 8) = ( 0.0760870 0.0000000 -0.0000000), wk = 0.0028249 k( 9) = ( 0.0869565 0.0000000 -0.0000000), wk = 0.0028249 k( 10) = ( 0.0978261 0.0000000 -0.0000000), wk = 0.0028249 k( 11) = ( 0.1086957 0.0000000 -0.0000000), wk = 0.0028249 k( 12) = ( 0.1195652 0.0000000 0.0000000), wk = 0.0028249 k( 13) = ( 0.1304348 -0.0000000 -0.0000000), wk = 0.0028249 k( 14) = ( 0.1413043 -0.0000000 -0.0000000), wk = 0.0028249 k( 15) = ( 0.1521739 0.0000000 0.0000000), wk = 0.0028249 k( 16) = ( 0.1630435 -0.0000000 -0.0000000), wk = 0.0028249 k( 17) = ( 0.1739130 0.0000000 -0.0000000), wk = 0.0028249 k( 18) = ( 0.1847826 0.0000000 -0.0000000), wk = 0.0028249 k( 19) = ( 0.1956522 -0.0000000 0.0000000), wk = 0.0028249 k( 20) = ( 0.2065217 -0.0000000 -0.0000000), wk = 0.0028249 k( 21) = ( 0.2173913 0.0000000 -0.0000000), wk = 0.0028249 k( 22) = ( 0.2282609 0.0000000 0.0000000), wk = 0.0028249 k( 23) = ( 0.2391304 0.0000000 -0.0000000), wk = 0.0028249 k( 24) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0028249 k( 25) = ( 0.2608696 -0.0000000 -0.0000000), wk = 0.0028249 k( 26) = ( 0.2717391 -0.0000000 0.0000000), wk = 0.0028249 k( 27) = ( 0.2826087 -0.0000000 -0.0000000), wk = 0.0028249 k( 28) = ( 0.2934783 -0.0000000 -0.0000000), wk = 0.0028249 k( 29) = ( 0.3043478 -0.0000000 -0.0000000), wk = 0.0028249 k( 30) = ( 0.3152174 0.0000000 0.0000000), wk = 0.0028249 k( 31) = ( 0.3260870 -0.0000000 -0.0000000), wk = 0.0028249 k( 32) = ( 0.3369565 0.0000000 0.0000000), wk = 0.0028249 k( 33) = ( 0.3478261 0.0000000 0.0000000), wk = 0.0028249 k( 34) = ( 0.3586956 0.0000000 -0.0000000), wk = 0.0028249 k( 35) = ( 0.3695652 0.0000000 -0.0000000), wk = 0.0028249 k( 36) = ( 0.3804348 -0.0000000 -0.0000000), wk = 0.0028249 k( 37) = ( 0.3913044 -0.0000000 -0.0000000), wk = 0.0028249 k( 38) = ( 0.4021739 -0.0000000 -0.0000000), wk = 0.0028249 k( 39) = ( 0.4130435 -0.0000000 -0.0000000), wk = 0.0028249 k( 40) = ( 0.4239130 0.0000000 0.0000000), wk = 0.0028249 k( 41) = ( 0.4347826 -0.0000000 -0.0000000), wk = 0.0028249 k( 42) = ( 0.4456522 -0.0000000 -0.0000000), wk = 0.0028249 k( 43) = ( 0.4565217 0.0000000 0.0000000), wk = 0.0028249 k( 44) = ( 0.4673913 0.0000000 -0.0000000), wk = 0.0028249 k( 45) = ( 0.4782609 -0.0000000 -0.0000000), wk = 0.0028249 k( 46) = ( 0.4891304 0.0000000 0.0000000), wk = 0.0028249 k( 47) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0028249 k( 48) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0028249 k( 49) = ( 0.4938272 0.0123457 -0.0000000), wk = 0.0028249 k( 50) = ( 0.4876543 0.0246914 0.0000000), wk = 0.0028249 k( 51) = ( 0.4814815 0.0370370 0.0000000), wk = 0.0028249 k( 52) = ( 0.4753086 0.0493827 -0.0000000), wk = 0.0028249 k( 53) = ( 0.4691358 0.0617284 -0.0000000), wk = 0.0028249 k( 54) = ( 0.4629630 0.0740741 -0.0000000), wk = 0.0028249 k( 55) = ( 0.4567901 0.0864198 -0.0000000), wk = 0.0028249 k( 56) = ( 0.4506173 0.0987654 0.0000000), wk = 0.0028249 k( 57) = ( 0.4444444 0.1111111 -0.0000000), wk = 0.0028249 k( 58) = ( 0.4382716 0.1234568 0.0000000), wk = 0.0028249 k( 59) = ( 0.4320988 0.1358025 0.0000000), wk = 0.0028249 k( 60) = ( 0.4259259 0.1481482 -0.0000000), wk = 0.0028249 k( 61) = ( 0.4197531 0.1604938 0.0000000), wk = 0.0028249 k( 62) = ( 0.4135802 0.1728395 -0.0000000), wk = 0.0028249 k( 63) = ( 0.4074074 0.1851852 0.0000000), wk = 0.0028249 k( 64) = ( 0.4012346 0.1975309 -0.0000000), wk = 0.0028249 k( 65) = ( 0.3950617 0.2098765 -0.0000000), wk = 0.0028249 k( 66) = ( 0.3888889 0.2222222 0.0000000), wk = 0.0028249 k( 67) = ( 0.3827160 0.2345679 -0.0000000), wk = 0.0028249 k( 68) = ( 0.3765432 0.2469136 -0.0000000), wk = 0.0028249 k( 69) = ( 0.3703704 0.2592593 0.0000000), wk = 0.0028249 k( 70) = ( 0.3641975 0.2716049 0.0000000), wk = 0.0028249 k( 71) = ( 0.3580247 0.2839506 -0.0000000), wk = 0.0028249 k( 72) = ( 0.3518519 0.2962963 -0.0000000), wk = 0.0028249 k( 73) = ( 0.3456790 0.3086420 -0.0000000), wk = 0.0028249 k( 74) = ( 0.3395062 0.3209877 0.0000000), wk = 0.0028249 k( 75) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0028249 k( 76) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0028249 k( 77) = ( 0.3270440 0.3270440 -0.0000000), wk = 0.0028249 k( 78) = ( 0.3207547 0.3207547 -0.0000000), wk = 0.0028249 k( 79) = ( 0.3144654 0.3144654 -0.0000000), wk = 0.0028249 k( 80) = ( 0.3081761 0.3081761 -0.0000000), wk = 0.0028249 k( 81) = ( 0.3018868 0.3018868 0.0000000), wk = 0.0028249 k( 82) = ( 0.2955975 0.2955975 -0.0000000), wk = 0.0028249 k( 83) = ( 0.2893082 0.2893082 -0.0000000), wk = 0.0028249 k( 84) = ( 0.2830189 0.2830189 -0.0000000), wk = 0.0028249 k( 85) = ( 0.2767296 0.2767296 0.0000000), wk = 0.0028249 k( 86) = ( 0.2704402 0.2704402 -0.0000000), wk = 0.0028249 k( 87) = ( 0.2641509 0.2641509 -0.0000000), wk = 0.0028249 k( 88) = ( 0.2578616 0.2578616 -0.0000000), wk = 0.0028249 k( 89) = ( 0.2515723 0.2515723 0.0000000), wk = 0.0028249 k( 90) = ( 0.2452830 0.2452830 0.0000000), wk = 0.0028249 k( 91) = ( 0.2389937 0.2389937 0.0000000), wk = 0.0028249 k( 92) = ( 0.2327044 0.2327044 0.0000000), wk = 0.0028249 k( 93) = ( 0.2264151 0.2264151 0.0000000), wk = 0.0028249 k( 94) = ( 0.2201258 0.2201258 0.0000000), wk = 0.0028249 k( 95) = ( 0.2138365 0.2138365 -0.0000000), wk = 0.0028249 k( 96) = ( 0.2075472 0.2075472 -0.0000000), wk = 0.0028249 k( 97) = ( 0.2012579 0.2012579 0.0000000), wk = 0.0028249 k( 98) = ( 0.1949685 0.1949685 -0.0000000), wk = 0.0028249 k( 99) = ( 0.1886792 0.1886793 0.0000000), wk = 0.0028249 k( 100) = ( 0.1823899 0.1823899 0.0000000), wk = 0.0028249 k( 101) = ( 0.1761006 0.1761006 -0.0000000), wk = 0.0028249 k( 102) = ( 0.1698113 0.1698113 -0.0000000), wk = 0.0028249 k( 103) = ( 0.1635220 0.1635220 0.0000000), wk = 0.0028249 k( 104) = ( 0.1572327 0.1572327 0.0000000), wk = 0.0028249 k( 105) = ( 0.1509434 0.1509434 -0.0000000), wk = 0.0028249 k( 106) = ( 0.1446541 0.1446541 -0.0000000), wk = 0.0028249 k( 107) = ( 0.1383648 0.1383648 0.0000000), wk = 0.0028249 k( 108) = ( 0.1320755 0.1320755 -0.0000000), wk = 0.0028249 k( 109) = ( 0.1257862 0.1257862 0.0000000), wk = 0.0028249 k( 110) = ( 0.1194969 0.1194969 -0.0000000), wk = 0.0028249 k( 111) = ( 0.1132076 0.1132075 -0.0000000), wk = 0.0028249 k( 112) = ( 0.1069182 0.1069182 -0.0000000), wk = 0.0028249 k( 113) = ( 0.1006289 0.1006289 0.0000000), wk = 0.0028249 k( 114) = ( 0.0943396 0.0943396 -0.0000000), wk = 0.0028249 k( 115) = ( 0.0880503 0.0880503 -0.0000000), wk = 0.0028249 k( 116) = ( 0.0817610 0.0817610 -0.0000000), wk = 0.0028249 k( 117) = ( 0.0754717 0.0754717 -0.0000000), wk = 0.0028249 k( 118) = ( 0.0691824 0.0691824 0.0000000), wk = 0.0028249 k( 119) = ( 0.0628931 0.0628931 0.0000000), wk = 0.0028249 k( 120) = ( 0.0566038 0.0566038 0.0000000), wk = 0.0028249 k( 121) = ( 0.0503145 0.0503145 0.0000000), wk = 0.0028249 k( 122) = ( 0.0440252 0.0440252 0.0000000), wk = 0.0028249 k( 123) = ( 0.0377359 0.0377358 -0.0000000), wk = 0.0028249 k( 124) = ( 0.0314465 0.0314465 0.0000000), wk = 0.0028249 k( 125) = ( 0.0251572 0.0251572 -0.0000000), wk = 0.0028249 k( 126) = ( 0.0188679 0.0188679 0.0000000), wk = 0.0028249 k( 127) = ( 0.0125786 0.0125786 0.0000000), wk = 0.0028249 k( 128) = ( 0.0062893 0.0062893 0.0000000), wk = 0.0028249 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 131) = ( 0.0000000 0.0000000 0.0161290), wk = 0.0028249 k( 132) = ( 0.0000000 0.0000000 0.0322581), wk = 0.0028249 k( 133) = ( 0.0000000 0.0000000 0.0483871), wk = 0.0028249 k( 134) = ( 0.0000000 0.0000000 0.0645161), wk = 0.0028249 k( 135) = ( 0.0000000 0.0000000 0.0806452), wk = 0.0028249 k( 136) = ( 0.0000000 0.0000000 0.0967742), wk = 0.0028249 k( 137) = ( 0.0000000 0.0000000 0.1129032), wk = 0.0028249 k( 138) = ( 0.0000000 0.0000000 0.1290323), wk = 0.0028249 k( 139) = ( 0.0000000 0.0000000 0.1451613), wk = 0.0028249 k( 140) = ( 0.0000000 0.0000000 0.1612903), wk = 0.0028249 k( 141) = ( 0.0000000 0.0000000 0.1774193), wk = 0.0028249 k( 142) = ( 0.0000000 0.0000000 0.1935484), wk = 0.0028249 k( 143) = ( 0.0000000 0.0000000 0.2096774), wk = 0.0028249 k( 144) = ( 0.0000000 0.0000000 0.2258064), wk = 0.0028249 k( 145) = ( 0.0000000 0.0000000 0.2419355), wk = 0.0028249 k( 146) = ( 0.0000000 0.0000000 0.2580645), wk = 0.0028249 k( 147) = ( 0.0000000 0.0000000 0.2741936), wk = 0.0028249 k( 148) = ( 0.0000000 0.0000000 0.2903226), wk = 0.0028249 k( 149) = ( 0.0000000 0.0000000 0.3064516), wk = 0.0028249 k( 150) = ( 0.0000000 0.0000000 0.3225806), wk = 0.0028249 k( 151) = ( 0.0000000 0.0000000 0.3387097), wk = 0.0028249 k( 152) = ( 0.0000000 0.0000000 0.3548387), wk = 0.0028249 k( 153) = ( 0.0000000 0.0000000 0.3709677), wk = 0.0028249 k( 154) = ( 0.0000000 0.0000000 0.3870968), wk = 0.0028249 k( 155) = ( 0.0000000 0.0000000 0.4032258), wk = 0.0028249 k( 156) = ( 0.0000000 0.0000000 0.4193548), wk = 0.0028249 k( 157) = ( 0.0000000 0.0000000 0.4354839), wk = 0.0028249 k( 158) = ( 0.0000000 0.0000000 0.4516129), wk = 0.0028249 k( 159) = ( 0.0000000 0.0000000 0.4677419), wk = 0.0028249 k( 160) = ( 0.0000000 0.0000000 0.4838710), wk = 0.0028249 k( 161) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028249 k( 162) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028249 k( 163) = ( 0.0108696 0.0000000 0.5000000), wk = 0.0028249 k( 164) = ( 0.0217391 0.0000000 0.5000000), wk = 0.0028249 k( 165) = ( 0.0326087 -0.0000000 0.5000000), wk = 0.0028249 k( 166) = ( 0.0434783 0.0000000 0.5000000), wk = 0.0028249 k( 167) = ( 0.0543478 0.0000000 0.5000000), wk = 0.0028249 k( 168) = ( 0.0652174 -0.0000000 0.5000000), wk = 0.0028249 k( 169) = ( 0.0760870 0.0000000 0.5000000), wk = 0.0028249 k( 170) = ( 0.0869565 0.0000000 0.5000000), wk = 0.0028249 k( 171) = ( 0.0978261 0.0000000 0.5000000), wk = 0.0028249 k( 172) = ( 0.1086957 0.0000000 0.5000000), wk = 0.0028249 k( 173) = ( 0.1195652 0.0000000 0.5000000), wk = 0.0028249 k( 174) = ( 0.1304348 -0.0000000 0.5000000), wk = 0.0028249 k( 175) = ( 0.1413043 -0.0000000 0.5000000), wk = 0.0028249 k( 176) = ( 0.1521739 0.0000000 0.5000000), wk = 0.0028249 k( 177) = ( 0.1630435 -0.0000000 0.5000000), wk = 0.0028249 k( 178) = ( 0.1739130 0.0000000 0.5000000), wk = 0.0028249 k( 179) = ( 0.1847826 0.0000000 0.5000000), wk = 0.0028249 k( 180) = ( 0.1956522 -0.0000000 0.5000000), wk = 0.0028249 k( 181) = ( 0.2065217 -0.0000000 0.5000000), wk = 0.0028249 k( 182) = ( 0.2173913 0.0000000 0.5000000), wk = 0.0028249 k( 183) = ( 0.2282609 0.0000000 0.5000000), wk = 0.0028249 k( 184) = ( 0.2391304 0.0000000 0.5000000), wk = 0.0028249 k( 185) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0028249 k( 186) = ( 0.2608696 -0.0000000 0.5000000), wk = 0.0028249 k( 187) = ( 0.2717391 -0.0000000 0.5000000), wk = 0.0028249 k( 188) = ( 0.2826087 -0.0000000 0.5000000), wk = 0.0028249 k( 189) = ( 0.2934783 -0.0000000 0.5000000), wk = 0.0028249 k( 190) = ( 0.3043478 -0.0000000 0.5000000), wk = 0.0028249 k( 191) = ( 0.3152174 0.0000000 0.5000000), wk = 0.0028249 k( 192) = ( 0.3260870 -0.0000000 0.5000000), wk = 0.0028249 k( 193) = ( 0.3369565 0.0000000 0.5000000), wk = 0.0028249 k( 194) = ( 0.3478261 0.0000000 0.5000000), wk = 0.0028249 k( 195) = ( 0.3586956 0.0000000 0.5000000), wk = 0.0028249 k( 196) = ( 0.3695652 0.0000000 0.5000000), wk = 0.0028249 k( 197) = ( 0.3804348 -0.0000000 0.5000000), wk = 0.0028249 k( 198) = ( 0.3913044 -0.0000000 0.5000000), wk = 0.0028249 k( 199) = ( 0.4021739 -0.0000000 0.5000000), wk = 0.0028249 k( 200) = ( 0.4130435 -0.0000000 0.5000000), wk = 0.0028249 k( 201) = ( 0.4239130 0.0000000 0.5000000), wk = 0.0028249 k( 202) = ( 0.4347826 -0.0000000 0.5000000), wk = 0.0028249 k( 203) = ( 0.4456522 -0.0000000 0.5000000), wk = 0.0028249 k( 204) = ( 0.4565217 0.0000000 0.5000000), wk = 0.0028249 k( 205) = ( 0.4673913 0.0000000 0.5000000), wk = 0.0028249 k( 206) = ( 0.4782609 -0.0000000 0.5000000), wk = 0.0028249 k( 207) = ( 0.4891304 0.0000000 0.5000000), wk = 0.0028249 k( 208) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028249 k( 209) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028249 k( 210) = ( 0.4938272 0.0123457 0.5000000), wk = 0.0028249 k( 211) = ( 0.4876543 0.0246914 0.5000000), wk = 0.0028249 k( 212) = ( 0.4814815 0.0370370 0.5000000), wk = 0.0028249 k( 213) = ( 0.4753086 0.0493827 0.5000000), wk = 0.0028249 k( 214) = ( 0.4691358 0.0617284 0.5000000), wk = 0.0028249 k( 215) = ( 0.4629630 0.0740741 0.5000000), wk = 0.0028249 k( 216) = ( 0.4567901 0.0864198 0.5000000), wk = 0.0028249 k( 217) = ( 0.4506173 0.0987654 0.5000000), wk = 0.0028249 k( 218) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0028249 k( 219) = ( 0.4382716 0.1234568 0.5000000), wk = 0.0028249 k( 220) = ( 0.4320988 0.1358025 0.5000000), wk = 0.0028249 k( 221) = ( 0.4259259 0.1481482 0.5000000), wk = 0.0028249 k( 222) = ( 0.4197531 0.1604938 0.5000000), wk = 0.0028249 k( 223) = ( 0.4135802 0.1728395 0.5000000), wk = 0.0028249 k( 224) = ( 0.4074074 0.1851852 0.5000000), wk = 0.0028249 k( 225) = ( 0.4012346 0.1975309 0.5000000), wk = 0.0028249 k( 226) = ( 0.3950617 0.2098765 0.5000000), wk = 0.0028249 k( 227) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0028249 k( 228) = ( 0.3827160 0.2345679 0.5000000), wk = 0.0028249 k( 229) = ( 0.3765432 0.2469136 0.5000000), wk = 0.0028249 k( 230) = ( 0.3703704 0.2592593 0.5000000), wk = 0.0028249 k( 231) = ( 0.3641975 0.2716049 0.5000000), wk = 0.0028249 k( 232) = ( 0.3580247 0.2839506 0.5000000), wk = 0.0028249 k( 233) = ( 0.3518519 0.2962963 0.5000000), wk = 0.0028249 k( 234) = ( 0.3456790 0.3086420 0.5000000), wk = 0.0028249 k( 235) = ( 0.3395062 0.3209877 0.5000000), wk = 0.0028249 k( 236) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028249 k( 237) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028249 k( 238) = ( 0.3270440 0.3270440 0.5000000), wk = 0.0028249 k( 239) = ( 0.3207547 0.3207547 0.5000000), wk = 0.0028249 k( 240) = ( 0.3144654 0.3144654 0.5000000), wk = 0.0028249 k( 241) = ( 0.3081761 0.3081761 0.5000000), wk = 0.0028249 k( 242) = ( 0.3018868 0.3018868 0.5000000), wk = 0.0028249 k( 243) = ( 0.2955975 0.2955975 0.5000000), wk = 0.0028249 k( 244) = ( 0.2893082 0.2893082 0.5000000), wk = 0.0028249 k( 245) = ( 0.2830189 0.2830189 0.5000000), wk = 0.0028249 k( 246) = ( 0.2767296 0.2767296 0.5000000), wk = 0.0028249 k( 247) = ( 0.2704402 0.2704402 0.5000000), wk = 0.0028249 k( 248) = ( 0.2641509 0.2641509 0.5000000), wk = 0.0028249 k( 249) = ( 0.2578616 0.2578616 0.5000000), wk = 0.0028249 k( 250) = ( 0.2515723 0.2515723 0.5000000), wk = 0.0028249 k( 251) = ( 0.2452830 0.2452830 0.5000000), wk = 0.0028249 k( 252) = ( 0.2389937 0.2389937 0.5000000), wk = 0.0028249 k( 253) = ( 0.2327044 0.2327044 0.5000000), wk = 0.0028249 k( 254) = ( 0.2264151 0.2264151 0.5000000), wk = 0.0028249 k( 255) = ( 0.2201258 0.2201258 0.5000000), wk = 0.0028249 k( 256) = ( 0.2138365 0.2138365 0.5000000), wk = 0.0028249 k( 257) = ( 0.2075472 0.2075472 0.5000000), wk = 0.0028249 k( 258) = ( 0.2012579 0.2012579 0.5000000), wk = 0.0028249 k( 259) = ( 0.1949685 0.1949685 0.5000000), wk = 0.0028249 k( 260) = ( 0.1886792 0.1886793 0.5000000), wk = 0.0028249 k( 261) = ( 0.1823899 0.1823899 0.5000000), wk = 0.0028249 k( 262) = ( 0.1761006 0.1761006 0.5000000), wk = 0.0028249 k( 263) = ( 0.1698113 0.1698113 0.5000000), wk = 0.0028249 k( 264) = ( 0.1635220 0.1635220 0.5000000), wk = 0.0028249 k( 265) = ( 0.1572327 0.1572327 0.5000000), wk = 0.0028249 k( 266) = ( 0.1509434 0.1509434 0.5000000), wk = 0.0028249 k( 267) = ( 0.1446541 0.1446541 0.5000000), wk = 0.0028249 k( 268) = ( 0.1383648 0.1383648 0.5000000), wk = 0.0028249 k( 269) = ( 0.1320755 0.1320755 0.5000000), wk = 0.0028249 k( 270) = ( 0.1257862 0.1257862 0.5000000), wk = 0.0028249 k( 271) = ( 0.1194969 0.1194969 0.5000000), wk = 0.0028249 k( 272) = ( 0.1132076 0.1132075 0.5000000), wk = 0.0028249 k( 273) = ( 0.1069182 0.1069182 0.5000000), wk = 0.0028249 k( 274) = ( 0.1006289 0.1006289 0.5000000), wk = 0.0028249 k( 275) = ( 0.0943396 0.0943396 0.5000000), wk = 0.0028249 k( 276) = ( 0.0880503 0.0880503 0.5000000), wk = 0.0028249 k( 277) = ( 0.0817610 0.0817610 0.5000000), wk = 0.0028249 k( 278) = ( 0.0754717 0.0754717 0.5000000), wk = 0.0028249 k( 279) = ( 0.0691824 0.0691824 0.5000000), wk = 0.0028249 k( 280) = ( 0.0628931 0.0628931 0.5000000), wk = 0.0028249 k( 281) = ( 0.0566038 0.0566038 0.5000000), wk = 0.0028249 k( 282) = ( 0.0503145 0.0503145 0.5000000), wk = 0.0028249 k( 283) = ( 0.0440252 0.0440252 0.5000000), wk = 0.0028249 k( 284) = ( 0.0377359 0.0377358 0.5000000), wk = 0.0028249 k( 285) = ( 0.0314465 0.0314465 0.5000000), wk = 0.0028249 k( 286) = ( 0.0251572 0.0251572 0.5000000), wk = 0.0028249 k( 287) = ( 0.0188679 0.0188679 0.5000000), wk = 0.0028249 k( 288) = ( 0.0125786 0.0125786 0.5000000), wk = 0.0028249 k( 289) = ( 0.0062893 0.0062893 0.5000000), wk = 0.0028249 k( 290) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028249 k( 291) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028249 k( 292) = ( 0.5000000 0.0000000 0.4838710), wk = 0.0028249 k( 293) = ( 0.5000000 0.0000000 0.4677419), wk = 0.0028249 k( 294) = ( 0.5000000 0.0000000 0.4516129), wk = 0.0028249 k( 295) = ( 0.5000000 0.0000000 0.4354839), wk = 0.0028249 k( 296) = ( 0.5000000 0.0000000 0.4193548), wk = 0.0028249 k( 297) = ( 0.5000000 0.0000000 0.4032258), wk = 0.0028249 k( 298) = ( 0.5000000 0.0000000 0.3870968), wk = 0.0028249 k( 299) = ( 0.5000000 0.0000000 0.3709677), wk = 0.0028249 k( 300) = ( 0.5000000 0.0000000 0.3548387), wk = 0.0028249 k( 301) = ( 0.5000000 0.0000000 0.3387097), wk = 0.0028249 k( 302) = ( 0.5000000 0.0000000 0.3225807), wk = 0.0028249 k( 303) = ( 0.5000000 0.0000000 0.3064516), wk = 0.0028249 k( 304) = ( 0.5000000 0.0000000 0.2903226), wk = 0.0028249 k( 305) = ( 0.5000000 0.0000000 0.2741935), wk = 0.0028249 k( 306) = ( 0.5000000 0.0000000 0.2580645), wk = 0.0028249 k( 307) = ( 0.5000000 0.0000000 0.2419355), wk = 0.0028249 k( 308) = ( 0.5000000 0.0000000 0.2258064), wk = 0.0028249 k( 309) = ( 0.5000000 0.0000000 0.2096774), wk = 0.0028249 k( 310) = ( 0.5000000 0.0000000 0.1935484), wk = 0.0028249 k( 311) = ( 0.5000000 0.0000000 0.1774194), wk = 0.0028249 k( 312) = ( 0.5000000 0.0000000 0.1612903), wk = 0.0028249 k( 313) = ( 0.5000000 0.0000000 0.1451613), wk = 0.0028249 k( 314) = ( 0.5000000 0.0000000 0.1290323), wk = 0.0028249 k( 315) = ( 0.5000000 0.0000000 0.1129032), wk = 0.0028249 k( 316) = ( 0.5000000 0.0000000 0.0967742), wk = 0.0028249 k( 317) = ( 0.5000000 0.0000000 0.0806452), wk = 0.0028249 k( 318) = ( 0.5000000 0.0000000 0.0645161), wk = 0.0028249 k( 319) = ( 0.5000000 0.0000000 0.0483871), wk = 0.0028249 k( 320) = ( 0.5000000 0.0000000 0.0322581), wk = 0.0028249 k( 321) = ( 0.5000000 0.0000000 0.0161290), wk = 0.0028249 k( 322) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0028249 k( 323) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0028249 k( 324) = ( 0.3333333 0.3333333 0.0161290), wk = 0.0028249 k( 325) = ( 0.3333333 0.3333333 0.0322581), wk = 0.0028249 k( 326) = ( 0.3333333 0.3333333 0.0483871), wk = 0.0028249 k( 327) = ( 0.3333333 0.3333333 0.0645161), wk = 0.0028249 k( 328) = ( 0.3333333 0.3333333 0.0806452), wk = 0.0028249 k( 329) = ( 0.3333333 0.3333333 0.0967742), wk = 0.0028249 k( 330) = ( 0.3333333 0.3333333 0.1129032), wk = 0.0028249 k( 331) = ( 0.3333333 0.3333333 0.1290323), wk = 0.0028249 k( 332) = ( 0.3333333 0.3333333 0.1451613), wk = 0.0028249 k( 333) = ( 0.3333333 0.3333333 0.1612903), wk = 0.0028249 k( 334) = ( 0.3333333 0.3333333 0.1774194), wk = 0.0028249 k( 335) = ( 0.3333333 0.3333333 0.1935484), wk = 0.0028249 k( 336) = ( 0.3333333 0.3333333 0.2096774), wk = 0.0028249 k( 337) = ( 0.3333333 0.3333333 0.2258064), wk = 0.0028249 k( 338) = ( 0.3333333 0.3333333 0.2419355), wk = 0.0028249 k( 339) = ( 0.3333333 0.3333333 0.2580645), wk = 0.0028249 k( 340) = ( 0.3333333 0.3333333 0.2741936), wk = 0.0028249 k( 341) = ( 0.3333333 0.3333333 0.2903226), wk = 0.0028249 k( 342) = ( 0.3333333 0.3333333 0.3064516), wk = 0.0028249 k( 343) = ( 0.3333333 0.3333333 0.3225807), wk = 0.0028249 k( 344) = ( 0.3333333 0.3333333 0.3387097), wk = 0.0028249 k( 345) = ( 0.3333333 0.3333333 0.3548387), wk = 0.0028249 k( 346) = ( 0.3333333 0.3333333 0.3709677), wk = 0.0028249 k( 347) = ( 0.3333333 0.3333333 0.3870968), wk = 0.0028249 k( 348) = ( 0.3333333 0.3333333 0.4032258), wk = 0.0028249 k( 349) = ( 0.3333333 0.3333333 0.4193548), wk = 0.0028249 k( 350) = ( 0.3333333 0.3333333 0.4354839), wk = 0.0028249 k( 351) = ( 0.3333333 0.3333333 0.4516129), wk = 0.0028249 k( 352) = ( 0.3333333 0.3333333 0.4677419), wk = 0.0028249 k( 353) = ( 0.3333333 0.3333333 0.4838710), wk = 0.0028249 k( 354) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028249 Dense grid: 74315 G-vectors FFT dimensions: ( 54, 54, 72) Smooth grid: 17369 G-vectors FFT dimensions: ( 32, 32, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 126, 30) NL pseudopotentials 0.10 Mb ( 63, 102) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2066) G-vector shells 0.01 Mb ( 980) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.23 Mb ( 126, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.09 Mb ( 102, 2, 30) The potential is recalculated from file : ./Te2Pt.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.2 secs Computing kpt #: 2 total cpu time spent up to now is 2.5 secs Computing kpt #: 3 total cpu time spent up to now is 2.7 secs Computing kpt #: 4 total cpu time spent up to now is 2.8 secs Computing kpt #: 5 total cpu time spent up to now is 3.0 secs Computing kpt #: 6 total cpu time spent up to now is 3.2 secs Computing kpt #: 7 total cpu time spent up to now is 3.4 secs Computing kpt #: 8 total cpu time spent up to now is 3.6 secs Computing kpt #: 9 total cpu time spent up to now is 3.8 secs Computing kpt #: 10 total cpu time spent up to now is 4.0 secs Computing kpt #: 11 total cpu time spent up to now is 4.2 secs Computing kpt #: 12 total cpu time spent up to now is 4.4 secs Computing kpt #: 13 total cpu time spent up to now is 4.6 secs Computing kpt #: 14 total cpu time spent up to now is 4.8 secs Computing kpt #: 15 total cpu time spent up to now is 5.1 secs Computing kpt #: 16 total cpu time spent up to now is 5.3 secs Computing kpt #: 17 total cpu time spent up to now is 5.5 secs Computing kpt #: 18 total cpu time spent up to now is 5.7 secs Computing kpt #: 19 total cpu time spent up to now is 5.9 secs Computing kpt #: 20 total cpu time spent up to now is 6.1 secs Computing kpt #: 21 total cpu time spent up to now is 6.3 secs Computing kpt #: 22 total cpu time spent up to now is 6.5 secs Computing kpt #: 23 total cpu time spent up to now is 6.7 secs Computing kpt #: 24 total cpu time spent up to now is 6.9 secs Computing kpt #: 25 total cpu time spent up to now is 7.2 secs Computing kpt #: 26 total cpu time spent up to now is 7.4 secs Computing kpt #: 27 total cpu time spent up to now is 7.6 secs Computing kpt #: 28 total cpu time spent up to now is 7.8 secs Computing kpt #: 29 total cpu time spent up to now is 8.1 secs Computing kpt #: 30 total cpu time spent up to now is 8.3 secs Computing kpt #: 31 total cpu time spent up to now is 8.5 secs Computing kpt #: 32 total cpu time spent up to now is 8.8 secs Computing kpt #: 33 total cpu time spent up to now is 9.0 secs Computing kpt #: 34 total cpu time spent up to now is 9.2 secs Computing kpt #: 35 total cpu time spent up to now is 9.5 secs Computing kpt #: 36 total cpu time spent up to now is 9.7 secs Computing kpt #: 37 total cpu time spent up to now is 9.9 secs Computing kpt #: 38 total cpu time spent up to now is 10.1 secs Computing kpt #: 39 total cpu time spent up to now is 10.3 secs Computing kpt #: 40 total cpu time spent up to now is 10.5 secs Computing kpt #: 41 total cpu time spent up to now is 10.7 secs Computing kpt #: 42 total cpu time spent up to now is 10.9 secs Computing kpt #: 43 total cpu time spent up to now is 11.1 secs Computing kpt #: 44 total cpu time spent up to now is 11.3 secs Computing kpt #: 45 total cpu time spent up to now is 11.5 secs Computing kpt #: 46 total cpu time spent up to now is 11.7 secs Computing kpt #: 47 total cpu time spent up to now is 11.8 secs Computing kpt #: 48 total cpu time spent up to now is 12.0 secs Computing kpt #: 49 total cpu time spent up to now is 12.2 secs Computing kpt #: 50 total cpu time spent up to now is 12.3 secs Computing kpt #: 51 total cpu time spent up to now is 12.6 secs Computing kpt #: 52 total cpu time spent up to now is 12.8 secs Computing kpt #: 53 total cpu time spent up to now is 13.0 secs Computing kpt #: 54 total cpu time spent up to now is 13.2 secs Computing kpt #: 55 total cpu time spent up to now is 13.4 secs Computing kpt #: 56 total cpu time spent up to now is 13.6 secs Computing kpt #: 57 total cpu time spent up to now is 13.7 secs Computing kpt #: 58 total cpu time spent up to now is 13.9 secs Computing kpt #: 59 total cpu time spent up to now is 14.1 secs Computing kpt #: 60 total cpu time spent up to now is 14.2 secs Computing kpt #: 61 total cpu time spent up to now is 14.4 secs Computing kpt #: 62 total cpu time spent up to now is 14.5 secs Computing kpt #: 63 total cpu time spent up to now is 14.7 secs Computing kpt #: 64 total cpu time spent up to now is 14.9 secs Computing kpt #: 65 total cpu time spent up to now is 15.0 secs Computing kpt #: 66 total cpu time spent up to now is 15.2 secs Computing kpt #: 67 total cpu time spent up to now is 15.4 secs Computing kpt #: 68 total cpu time spent up to now is 15.5 secs Computing kpt #: 69 total cpu time spent up to now is 15.7 secs Computing kpt #: 70 total cpu time spent up to now is 15.9 secs Computing kpt #: 71 total cpu time spent up to now is 16.1 secs Computing kpt #: 72 total cpu time spent up to now is 16.3 secs Computing kpt #: 73 total cpu time spent up to now is 16.5 secs Computing kpt #: 74 total cpu time spent up to now is 16.7 secs Computing kpt #: 75 total cpu time spent up to now is 16.9 secs Computing kpt #: 76 total cpu time spent up to now is 17.1 secs Computing kpt #: 77 total cpu time spent up to now is 17.3 secs Computing kpt #: 78 total cpu time spent up to now is 17.5 secs Computing kpt #: 79 total cpu time spent up to now is 17.7 secs Computing kpt #: 80 total cpu time spent up to now is 17.9 secs Computing kpt #: 81 total cpu time spent up to now is 18.1 secs Computing kpt #: 82 total cpu time spent up to now is 18.3 secs Computing kpt #: 83 total cpu time spent up to now is 18.5 secs Computing kpt #: 84 total cpu time spent up to now is 18.7 secs Computing kpt #: 85 total cpu time spent up to now is 19.0 secs Computing kpt #: 86 total cpu time spent up to now is 19.2 secs Computing kpt #: 87 total cpu time spent up to now is 19.5 secs Computing kpt #: 88 total cpu time spent up to now is 19.7 secs Computing kpt #: 89 total cpu time spent up to now is 20.0 secs Computing kpt #: 90 total cpu time spent up to now is 20.2 secs Computing kpt #: 91 total cpu time spent up to now is 20.5 secs Computing kpt #: 92 total cpu time spent up to now is 20.8 secs Computing kpt #: 93 total cpu time spent up to now is 21.0 secs Computing kpt #: 94 total cpu time spent up to now is 21.3 secs Computing kpt #: 95 total cpu time spent up to now is 21.6 secs Computing kpt #: 96 total cpu time spent up to now is 21.9 secs Computing kpt #: 97 total cpu time spent up to now is 22.1 secs Computing kpt #: 98 total cpu time spent up to now is 22.3 secs Computing kpt #: 99 total cpu time spent up to now is 22.6 secs Computing kpt #: 100 total cpu time spent up to now is 22.8 secs Computing kpt #: 101 total cpu time spent up to now is 23.0 secs Computing kpt #: 102 total cpu time spent up to now is 23.2 secs Computing kpt #: 103 total cpu time spent up to now is 23.4 secs Computing kpt #: 104 total cpu time spent up to now is 23.6 secs Computing kpt #: 105 total cpu time spent up to now is 23.8 secs Computing kpt #: 106 total cpu time spent up to now is 24.0 secs Computing kpt #: 107 total cpu time spent up to now is 24.2 secs Computing kpt #: 108 total cpu time spent up to now is 24.4 secs Computing kpt #: 109 total cpu time spent up to now is 24.5 secs Computing kpt #: 110 total cpu time spent up to now is 24.7 secs Computing kpt #: 111 total cpu time spent up to now is 24.9 secs Computing kpt #: 112 total cpu time spent up to now is 25.1 secs Computing kpt #: 113 total cpu time spent up to now is 25.3 secs Computing kpt #: 114 total cpu time spent up to now is 25.5 secs Computing kpt #: 115 total cpu time spent up to now is 25.7 secs Computing kpt #: 116 total cpu time spent up to now is 25.9 secs Computing kpt #: 117 total cpu time spent up to now is 26.1 secs Computing kpt #: 118 total cpu time spent up to now is 26.3 secs Computing kpt #: 119 total cpu time spent up to now is 26.5 secs Computing kpt #: 120 total cpu time spent up to now is 26.7 secs Computing kpt #: 121 total cpu time spent up to now is 26.9 secs Computing kpt #: 122 total cpu time spent up to now is 27.2 secs Computing kpt #: 123 total cpu time spent up to now is 27.3 secs Computing kpt #: 124 total cpu time spent up to now is 27.5 secs Computing kpt #: 125 total cpu time spent up to now is 27.7 secs Computing kpt #: 126 total cpu time spent up to now is 27.9 secs Computing kpt #: 127 total cpu time spent up to now is 28.0 secs Computing kpt #: 128 total cpu time spent up to now is 28.2 secs Computing kpt #: 129 total cpu time spent up to now is 28.4 secs Computing kpt #: 130 total cpu time spent up to now is 28.6 secs Computing kpt #: 131 total cpu time spent up to now is 28.7 secs Computing kpt #: 132 total cpu time spent up to now is 28.9 secs Computing kpt #: 133 total cpu time spent up to now is 29.1 secs Computing kpt #: 134 total cpu time spent up to now is 29.3 secs Computing kpt #: 135 total cpu time spent up to now is 29.4 secs Computing kpt #: 136 total cpu time spent up to now is 29.6 secs Computing kpt #: 137 total cpu time spent up to now is 29.8 secs Computing kpt #: 138 total cpu time spent up to now is 30.0 secs Computing kpt #: 139 total cpu time spent up to now is 30.2 secs Computing kpt #: 140 total cpu time spent up to now is 30.3 secs Computing kpt #: 141 total cpu time spent up to now is 30.6 secs Computing kpt #: 142 total cpu time spent up to now is 30.8 secs Computing kpt #: 143 total cpu time spent up to now is 31.0 secs Computing kpt #: 144 total cpu time spent up to now is 31.2 secs Computing kpt #: 145 total cpu time spent up to now is 31.5 secs Computing kpt #: 146 total cpu time spent up to now is 31.8 secs Computing kpt #: 147 total cpu time spent up to now is 32.0 secs Computing kpt #: 148 total cpu time spent up to now is 32.3 secs Computing kpt #: 149 total cpu time spent up to now is 32.6 secs Computing kpt #: 150 total cpu time spent up to now is 32.8 secs Computing kpt #: 151 total cpu time spent up to now is 33.1 secs Computing kpt #: 152 total cpu time spent up to now is 33.3 secs Computing kpt #: 153 total cpu time spent up to now is 33.6 secs Computing kpt #: 154 total cpu time spent up to now is 33.8 secs Computing kpt #: 155 total cpu time spent up to now is 34.1 secs Computing kpt #: 156 total cpu time spent up to now is 34.3 secs Computing kpt #: 157 total cpu time spent up to now is 34.6 secs Computing kpt #: 158 total cpu time spent up to now is 34.8 secs Computing kpt #: 159 total cpu time spent up to now is 35.1 secs Computing kpt #: 160 total cpu time spent up to now is 35.4 secs Computing kpt #: 161 total cpu time spent up to now is 35.6 secs Computing kpt #: 162 total cpu time spent up to now is 35.9 secs Computing kpt #: 163 total cpu time spent up to now is 36.1 secs Computing kpt #: 164 total cpu time spent up to now is 36.4 secs Computing kpt #: 165 total cpu time spent up to now is 36.6 secs Computing kpt #: 166 total cpu time spent up to now is 36.9 secs Computing kpt #: 167 total cpu time spent up to now is 37.1 secs Computing kpt #: 168 total cpu time spent up to now is 37.3 secs Computing kpt #: 169 total cpu time spent up to now is 37.5 secs Computing kpt #: 170 total cpu time spent up to now is 37.7 secs Computing kpt #: 171 total cpu time spent up to now is 38.0 secs Computing kpt #: 172 total cpu time spent up to now is 38.2 secs Computing kpt #: 173 total cpu time spent up to now is 38.4 secs Computing kpt #: 174 total cpu time spent up to now is 38.6 secs Computing kpt #: 175 total cpu time spent up to now is 38.8 secs Computing kpt #: 176 total cpu time spent up to now is 39.0 secs Computing kpt #: 177 total cpu time spent up to now is 39.3 secs Computing kpt #: 178 total cpu time spent up to now is 39.5 secs Computing kpt #: 179 total cpu time spent up to now is 39.7 secs Computing kpt #: 180 total cpu time spent up to now is 40.0 secs Computing kpt #: 181 total cpu time spent up to now is 40.2 secs Computing kpt #: 182 total cpu time spent up to now is 40.4 secs Computing kpt #: 183 total cpu time spent up to now is 40.6 secs Computing kpt #: 184 total cpu time spent up to now is 40.8 secs Computing kpt #: 185 total cpu time spent up to now is 41.0 secs Computing kpt #: 186 total cpu time spent up to now is 41.2 secs Computing kpt #: 187 total cpu time spent up to now is 41.4 secs Computing kpt #: 188 total cpu time spent up to now is 41.6 secs Computing kpt #: 189 total cpu time spent up to now is 41.8 secs Computing kpt #: 190 total cpu time spent up to now is 42.0 secs Computing kpt #: 191 total cpu time spent up to now is 42.1 secs Computing kpt #: 192 total cpu time spent up to now is 42.3 secs Computing kpt #: 193 total cpu time spent up to now is 42.5 secs Computing kpt #: 194 total cpu time spent up to now is 42.6 secs Computing kpt #: 195 total cpu time spent up to now is 42.8 secs Computing kpt #: 196 total cpu time spent up to now is 43.0 secs Computing kpt #: 197 total cpu time spent up to now is 43.1 secs Computing kpt #: 198 total cpu time spent up to now is 43.3 secs Computing kpt #: 199 total cpu time spent up to now is 43.4 secs Computing kpt #: 200 total cpu time spent up to now is 43.6 secs Computing kpt #: 201 total cpu time spent up to now is 43.8 secs Computing kpt #: 202 total cpu time spent up to now is 43.9 secs Computing kpt #: 203 total cpu time spent up to now is 44.1 secs Computing kpt #: 204 total cpu time spent up to now is 44.2 secs Computing kpt #: 205 total cpu time spent up to now is 44.4 secs Computing kpt #: 206 total cpu time spent up to now is 44.5 secs Computing kpt #: 207 total cpu time spent up to now is 44.7 secs Computing kpt #: 208 total cpu time spent up to now is 44.8 secs Computing kpt #: 209 total cpu time spent up to now is 45.0 secs Computing kpt #: 210 total cpu time spent up to now is 45.1 secs Computing kpt #: 211 total cpu time spent up to now is 45.3 secs Computing kpt #: 212 total cpu time spent up to now is 45.4 secs Computing kpt #: 213 total cpu time spent up to now is 45.6 secs Computing kpt #: 214 total cpu time spent up to now is 45.8 secs Computing kpt #: 215 total cpu time spent up to now is 45.9 secs Computing kpt #: 216 total cpu time spent up to now is 46.1 secs Computing kpt #: 217 total cpu time spent up to now is 46.3 secs Computing kpt #: 218 total cpu time spent up to now is 46.4 secs Computing kpt #: 219 total cpu time spent up to now is 46.6 secs Computing kpt #: 220 total cpu time spent up to now is 46.8 secs Computing kpt #: 221 total cpu time spent up to now is 47.0 secs Computing kpt #: 222 total cpu time spent up to now is 47.2 secs Computing kpt #: 223 total cpu time spent up to now is 47.4 secs Computing kpt #: 224 total cpu time spent up to now is 47.6 secs Computing kpt #: 225 total cpu time spent up to now is 47.8 secs Computing kpt #: 226 total cpu time spent up to now is 48.0 secs Computing kpt #: 227 total cpu time spent up to now is 48.2 secs Computing kpt #: 228 total cpu time spent up to now is 48.4 secs Computing kpt #: 229 total cpu time spent up to now is 48.6 secs Computing kpt #: 230 total cpu time spent up to now is 48.8 secs Computing kpt #: 231 total cpu time spent up to now is 49.0 secs Computing kpt #: 232 total cpu time spent up to now is 49.2 secs Computing kpt #: 233 total cpu time spent up to now is 49.5 secs Computing kpt #: 234 total cpu time spent up to now is 49.7 secs Computing kpt #: 235 total cpu time spent up to now is 49.9 secs Computing kpt #: 236 total cpu time spent up to now is 50.2 secs Computing kpt #: 237 total cpu time spent up to now is 50.4 secs Computing kpt #: 238 total cpu time spent up to now is 50.7 secs Computing kpt #: 239 total cpu time spent up to now is 50.9 secs Computing kpt #: 240 total cpu time spent up to now is 51.2 secs Computing kpt #: 241 total cpu time spent up to now is 51.4 secs Computing kpt #: 242 total cpu time spent up to now is 51.6 secs Computing kpt #: 243 total cpu time spent up to now is 51.8 secs Computing kpt #: 244 total cpu time spent up to now is 52.0 secs Computing kpt #: 245 total cpu time spent up to now is 52.2 secs Computing kpt #: 246 total cpu time spent up to now is 52.4 secs Computing kpt #: 247 total cpu time spent up to now is 52.7 secs Computing kpt #: 248 total cpu time spent up to now is 52.9 secs Computing kpt #: 249 total cpu time spent up to now is 53.1 secs Computing kpt #: 250 total cpu time spent up to now is 53.3 secs Computing kpt #: 251 total cpu time spent up to now is 53.4 secs Computing kpt #: 252 total cpu time spent up to now is 53.6 secs Computing kpt #: 253 total cpu time spent up to now is 53.8 secs Computing kpt #: 254 total cpu time spent up to now is 54.0 secs Computing kpt #: 255 total cpu time spent up to now is 54.2 secs Computing kpt #: 256 total cpu time spent up to now is 54.4 secs Computing kpt #: 257 total cpu time spent up to now is 54.6 secs Computing kpt #: 258 total cpu time spent up to now is 54.8 secs Computing kpt #: 259 total cpu time spent up to now is 55.0 secs Computing kpt #: 260 total cpu time spent up to now is 55.2 secs Computing kpt #: 261 total cpu time spent up to now is 55.4 secs Computing kpt #: 262 total cpu time spent up to now is 55.6 secs Computing kpt #: 263 total cpu time spent up to now is 55.8 secs Computing kpt #: 264 total cpu time spent up to now is 56.0 secs Computing kpt #: 265 total cpu time spent up to now is 56.2 secs Computing kpt #: 266 total cpu time spent up to now is 56.4 secs Computing kpt #: 267 total cpu time spent up to now is 56.7 secs Computing kpt #: 268 total cpu time spent up to now is 56.9 secs Computing kpt #: 269 total cpu time spent up to now is 57.1 secs Computing kpt #: 270 total cpu time spent up to now is 57.3 secs Computing kpt #: 271 total cpu time spent up to now is 57.5 secs Computing kpt #: 272 total cpu time spent up to now is 57.7 secs Computing kpt #: 273 total cpu time spent up to now is 57.8 secs Computing kpt #: 274 total cpu time spent up to now is 58.0 secs Computing kpt #: 275 total cpu time spent up to now is 58.2 secs Computing kpt #: 276 total cpu time spent up to now is 58.4 secs Computing kpt #: 277 total cpu time spent up to now is 58.6 secs Computing kpt #: 278 total cpu time spent up to now is 58.8 secs Computing kpt #: 279 total cpu time spent up to now is 59.0 secs Computing kpt #: 280 total cpu time spent up to now is 59.2 secs Computing kpt #: 281 total cpu time spent up to now is 59.4 secs Computing kpt #: 282 total cpu time spent up to now is 59.6 secs Computing kpt #: 283 total cpu time spent up to now is 59.8 secs Computing kpt #: 284 total cpu time spent up to now is 60.0 secs Computing kpt #: 285 total cpu time spent up to now is 60.2 secs Computing kpt #: 286 total cpu time spent up to now is 60.5 secs Computing kpt #: 287 total cpu time spent up to now is 60.7 secs Computing kpt #: 288 total cpu time spent up to now is 61.0 secs Computing kpt #: 289 total cpu time spent up to now is 61.2 secs Computing kpt #: 290 total cpu time spent up to now is 61.5 secs Computing kpt #: 291 total cpu time spent up to now is 61.6 secs Computing kpt #: 292 total cpu time spent up to now is 61.8 secs Computing kpt #: 293 total cpu time spent up to now is 61.9 secs Computing kpt #: 294 total cpu time spent up to now is 62.1 secs Computing kpt #: 295 total cpu time spent up to now is 62.3 secs Computing kpt #: 296 total cpu time spent up to now is 62.4 secs Computing kpt #: 297 total cpu time spent up to now is 62.6 secs Computing kpt #: 298 total cpu time spent up to now is 62.7 secs Computing kpt #: 299 total cpu time spent up to now is 62.9 secs Computing kpt #: 300 total cpu time spent up to now is 63.0 secs Computing kpt #: 301 total cpu time spent up to now is 63.2 secs Computing kpt #: 302 total cpu time spent up to now is 63.3 secs Computing kpt #: 303 total cpu time spent up to now is 63.5 secs Computing kpt #: 304 total cpu time spent up to now is 63.6 secs Computing kpt #: 305 total cpu time spent up to now is 63.8 secs Computing kpt #: 306 total cpu time spent up to now is 63.9 secs Computing kpt #: 307 total cpu time spent up to now is 64.1 secs Computing kpt #: 308 total cpu time spent up to now is 64.2 secs Computing kpt #: 309 total cpu time spent up to now is 64.4 secs Computing kpt #: 310 total cpu time spent up to now is 64.5 secs Computing kpt #: 311 total cpu time spent up to now is 64.7 secs Computing kpt #: 312 total cpu time spent up to now is 64.8 secs Computing kpt #: 313 total cpu time spent up to now is 65.0 secs Computing kpt #: 314 total cpu time spent up to now is 65.2 secs Computing kpt #: 315 total cpu time spent up to now is 65.4 secs Computing kpt #: 316 total cpu time spent up to now is 65.5 secs Computing kpt #: 317 total cpu time spent up to now is 65.7 secs Computing kpt #: 318 total cpu time spent up to now is 65.9 secs Computing kpt #: 319 total cpu time spent up to now is 66.1 secs Computing kpt #: 320 total cpu time spent up to now is 66.3 secs Computing kpt #: 321 total cpu time spent up to now is 66.5 secs Computing kpt #: 322 total cpu time spent up to now is 66.7 secs Computing kpt #: 323 total cpu time spent up to now is 66.8 secs Computing kpt #: 324 total cpu time spent up to now is 67.1 secs Computing kpt #: 325 total cpu time spent up to now is 67.3 secs Computing kpt #: 326 total cpu time spent up to now is 67.5 secs Computing kpt #: 327 total cpu time spent up to now is 67.7 secs Computing kpt #: 328 total cpu time spent up to now is 67.9 secs Computing kpt #: 329 total cpu time spent up to now is 68.1 secs Computing kpt #: 330 total cpu time spent up to now is 68.3 secs Computing kpt #: 331 total cpu time spent up to now is 68.5 secs Computing kpt #: 332 total cpu time spent up to now is 68.7 secs Computing kpt #: 333 total cpu time spent up to now is 68.9 secs Computing kpt #: 334 total cpu time spent up to now is 69.1 secs Computing kpt #: 335 total cpu time spent up to now is 69.3 secs Computing kpt #: 336 total cpu time spent up to now is 69.5 secs Computing kpt #: 337 total cpu time spent up to now is 69.7 secs Computing kpt #: 338 total cpu time spent up to now is 69.9 secs Computing kpt #: 339 total cpu time spent up to now is 70.1 secs Computing kpt #: 340 total cpu time spent up to now is 70.3 secs Computing kpt #: 341 total cpu time spent up to now is 70.5 secs Computing kpt #: 342 total cpu time spent up to now is 70.8 secs Computing kpt #: 343 total cpu time spent up to now is 71.0 secs Computing kpt #: 344 total cpu time spent up to now is 71.3 secs Computing kpt #: 345 total cpu time spent up to now is 71.6 secs Computing kpt #: 346 total cpu time spent up to now is 71.9 secs Computing kpt #: 347 total cpu time spent up to now is 72.3 secs Computing kpt #: 348 total cpu time spent up to now is 72.6 secs Computing kpt #: 349 total cpu time spent up to now is 72.9 secs Computing kpt #: 350 total cpu time spent up to now is 73.2 secs Computing kpt #: 351 total cpu time spent up to now is 73.5 secs Computing kpt #: 352 total cpu time spent up to now is 73.7 secs Computing kpt #: 353 total cpu time spent up to now is 74.0 secs Computing kpt #: 354 total cpu time spent up to now is 74.3 secs ethr = 4.55E-08, avg # of iterations = 23.7 total cpu time spent up to now is 74.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2187 PWs) bands (ev): -3.9395 -3.9395 -0.3695 -0.3695 3.4086 3.4086 4.0179 4.0179 4.2649 4.2649 6.1329 6.1329 6.4888 6.4888 7.7893 7.7893 9.1856 9.1856 10.2367 10.2367 11.5186 11.5186 11.6283 11.6283 11.8308 11.8308 13.1002 13.1002 14.7887 14.7887 k = 0.0109 0.0063-0.0000 ( 2195 PWs) bands (ev): -3.9381 -3.9381 -0.3703 -0.3703 3.4100 3.4100 4.0188 4.0188 4.2659 4.2659 6.1321 6.1321 6.4879 6.4879 7.7876 7.7876 9.1806 9.1806 10.2274 10.2274 11.5143 11.5143 11.6201 11.6201 11.8368 11.8368 13.1153 13.1153 14.7964 14.7964 k = 0.0217 0.0126-0.0000 ( 2199 PWs) bands (ev): -3.9340 -3.9340 -0.3730 -0.3730 3.4144 3.4144 4.0215 4.0215 4.2688 4.2688 6.1297 6.1297 6.4851 6.4851 7.7823 7.7823 9.1657 9.1657 10.1999 10.1999 11.4951 11.4951 11.6060 11.6060 11.8517 11.8517 13.1591 13.1591 14.8192 14.8192 k = 0.0326 0.0188-0.0000 ( 2197 PWs) bands (ev): -3.9273 -3.9273 -0.3774 -0.3774 3.4216 3.4216 4.0259 4.0259 4.2737 4.2737 6.1258 6.1258 6.4805 6.4805 7.7734 7.7734 9.1411 9.1411 10.1560 10.1560 11.4518 11.4518 11.6028 11.6028 11.8705 11.8705 13.2277 13.2277 14.8561 14.8561 k = 0.0435 0.0251-0.0000 ( 2197 PWs) bands (ev): -3.9179 -3.9179 -0.3835 -0.3835 3.4316 3.4316 4.0322 4.0322 4.2805 4.2805 6.1202 6.1202 6.4740 6.4740 7.7607 7.7607 9.1071 9.1071 10.0980 10.0980 11.3882 11.3882 11.6114 11.6114 11.8910 11.8910 13.3158 13.3158 14.9049 14.9049 k = 0.0543 0.0314-0.0000 ( 2189 PWs) bands (ev): -3.9057 -3.9057 -0.3913 -0.3913 3.4446 3.4446 4.0401 4.0401 4.2893 4.2893 6.1129 6.1129 6.4657 6.4657 7.7440 7.7440 9.0641 9.0641 10.0287 10.0287 11.3125 11.3125 11.6269 11.6269 11.9128 11.9128 13.4179 13.4179 14.9627 14.9627 k = 0.0652 0.0377-0.0000 ( 2187 PWs) bands (ev): -3.8910 -3.8910 -0.4008 -0.4008 3.4603 3.4603 4.0497 4.0497 4.3000 4.3000 6.1040 6.1040 6.4557 6.4557 7.7230 7.7230 9.0128 9.0128 9.9510 9.9510 11.2291 11.2291 11.6461 11.6461 11.9360 11.9360 13.5292 13.5292 15.0246 15.0246 k = 0.0761 0.0439-0.0000 ( 2183 PWs) bands (ev): -3.8735 -3.8735 -0.4119 -0.4119 3.4788 3.4788 4.0609 4.0609 4.3127 4.3127 6.0932 6.0932 6.4439 6.4439 7.6974 7.6974 8.9542 8.9542 9.8675 9.8675 11.1406 11.1406 11.6677 11.6677 11.9609 11.9609 13.6452 13.6452 15.0841 15.0841 k = 0.0870 0.0502-0.0000 ( 2179 PWs) bands (ev): -3.8535 -3.8535 -0.4245 -0.4245 3.5000 3.5000 4.0737 4.0737 4.3272 4.3272 6.0806 6.0806 6.4304 6.4304 7.6668 7.6668 8.8895 8.8895 9.7803 9.7803 11.0483 11.0483 11.6907 11.6907 11.9875 11.9875 13.7619 13.7619 15.1336 15.1336 k = 0.0978 0.0565-0.0000 ( 2179 PWs) bands (ev): -3.8308 -3.8308 -0.4388 -0.4388 3.5240 3.5240 4.0879 4.0879 4.3436 4.3436 6.0658 6.0658 6.4153 6.4153 7.6309 7.6309 8.8202 8.8202 9.6913 9.6913 10.9530 10.9530 11.7145 11.7145 12.0155 12.0155 13.8755 13.8755 15.1673 15.1673 k = 0.1087 0.0628-0.0000 ( 2175 PWs) bands (ev): -3.8056 -3.8056 -0.4544 -0.4544 3.5505 3.5505 4.1035 4.1035 4.3619 4.3619 6.0488 6.0488 6.3987 6.3987 7.5893 7.5893 8.7481 8.7481 9.6015 9.6015 10.8552 10.8552 11.7388 11.7388 12.0447 12.0447 13.9820 13.9820 15.1854 15.1854 k = 0.1196 0.0690-0.0000 ( 2179 PWs) bands (ev): -3.7778 -3.7778 -0.4715 -0.4715 3.5796 3.5796 4.1205 4.1205 4.3821 4.3821 6.0292 6.0292 6.3806 6.3806 7.5421 7.5421 8.6749 8.6749 9.5117 9.5117 10.7554 10.7554 11.7631 11.7631 12.0747 12.0747 14.0765 14.0765 15.1944 15.1944 k = 0.1304 0.0753-0.0000 ( 2179 PWs) bands (ev): -3.7474 -3.7474 -0.4900 -0.4900 3.6112 3.6112 4.1387 4.1387 4.4039 4.4039 6.0066 6.0066 6.3613 6.3613 7.4893 7.4893 8.6024 8.6024 9.4224 9.4224 10.6538 10.6538 11.7868 11.7868 12.1051 12.1051 14.1539 14.1539 15.2044 15.2044 k = 0.1413 0.0816-0.0000 ( 2175 PWs) bands (ev): -3.7146 -3.7146 -0.5097 -0.5097 3.6452 3.6452 4.1581 4.1581 4.4275 4.4275 5.9805 5.9805 6.3409 6.3409 7.4314 7.4314 8.5321 8.5321 9.3338 9.3338 10.5507 10.5507 11.8093 11.8093 12.1356 12.1356 14.2090 14.2090 15.2259 15.2259 k = 0.1522 0.0879-0.0000 ( 2175 PWs) bands (ev): -3.6794 -3.6794 -0.5307 -0.5307 3.6813 3.6813 4.1786 4.1786 4.4527 4.4527 5.9502 5.9502 6.3197 6.3197 7.3693 7.3693 8.4648 8.4648 9.2458 9.2458 10.4463 10.4463 11.8297 11.8297 12.1662 12.1662 14.2389 14.2389 15.2663 15.2663 k = 0.1630 0.0941-0.0000 ( 2175 PWs) bands (ev): -3.6418 -3.6418 -0.5528 -0.5528 3.7196 3.7196 4.2002 4.2002 4.4794 4.4794 5.9151 5.9151 6.2981 6.2981 7.3043 7.3043 8.4013 8.4013 9.1586 9.1586 10.3409 10.3409 11.8469 11.8469 12.1966 12.1966 14.2445 14.2445 15.3279 15.3279 k = 0.1739 0.1004-0.0000 ( 2175 PWs) bands (ev): -3.6018 -3.6018 -0.5761 -0.5761 3.7598 3.7598 4.2227 4.2227 4.5074 4.5074 5.8745 5.8745 6.2766 6.2766 7.2380 7.2380 8.3417 8.3417 9.0719 9.0719 10.2347 10.2347 11.8599 11.8599 12.2271 12.2271 14.2304 14.2304 15.4087 15.4087 k = 0.1848 0.1067-0.0000 ( 2175 PWs) bands (ev): -3.5595 -3.5595 -0.6004 -0.6004 3.8016 3.8016 4.2461 4.2461 4.5365 4.5365 5.8279 5.8279 6.2555 6.2555 7.1721 7.1721 8.2858 8.2858 8.9859 8.9859 10.1277 10.1277 11.8672 11.8672 12.2580 12.2580 14.2028 14.2028 15.5039 15.5039 k = 0.1957 0.1130-0.0000 ( 2171 PWs) bands (ev): -3.5151 -3.5151 -0.6258 -0.6258 3.8449 3.8449 4.2705 4.2705 4.5666 4.5666 5.7748 5.7748 6.2354 6.2354 7.1083 7.1083 8.2331 8.2331 8.9004 8.9004 10.0202 10.0202 11.8678 11.8678 12.2894 12.2894 14.1677 14.1677 15.6085 15.6085 k = 0.2065 0.1192-0.0000 ( 2169 PWs) bands (ev): -3.4684 -3.4684 -0.6520 -0.6520 3.8891 3.8891 4.2959 4.2959 4.5971 4.5971 5.7155 5.7155 6.2167 6.2167 7.0480 7.0480 8.1831 8.1831 8.8156 8.8156 9.9124 9.9124 11.8606 11.8606 12.3216 12.3216 14.1298 14.1298 15.7177 15.7177 k = 0.2174 0.1255-0.0000 ( 2173 PWs) bands (ev): -3.4196 -3.4196 -0.6793 -0.6793 3.9337 3.9337 4.3224 4.3224 4.6276 4.6276 5.6507 5.6507 6.1997 6.1997 6.9923 6.9923 8.1350 8.1350 8.7314 8.7314 9.8044 9.8044 11.8448 11.8448 12.3549 12.3549 14.0926 14.0926 15.8269 15.8269 k = 0.2283 0.1318-0.0000 ( 2173 PWs) bands (ev): -3.3689 -3.3689 -0.7073 -0.7073 3.9781 3.9781 4.3501 4.3501 4.6575 4.6575 5.5819 5.5819 6.1846 6.1846 6.9419 6.9419 8.0882 8.0882 8.6481 8.6481 9.6963 9.6963 11.8201 11.8201 12.3892 12.3892 14.0585 14.0585 15.9313 15.9313 k = 0.2391 0.1381-0.0000 ( 2169 PWs) bands (ev): -3.3162 -3.3162 -0.7363 -0.7363 4.0213 4.0213 4.3792 4.3792 4.6855 4.6855 5.5113 5.5113 6.1717 6.1717 6.8971 6.8971 8.0420 8.0420 8.5657 8.5657 9.5882 9.5882 11.7866 11.7866 12.4245 12.4245 14.0290 14.0290 16.0258 16.0258 k = 0.2500 0.1443-0.0000 ( 2165 PWs) bands (ev): -3.2616 -3.2616 -0.7661 -0.7661 4.0621 4.0621 4.4103 4.4103 4.7103 4.7103 5.4421 5.4421 6.1609 6.1609 6.8578 6.8578 7.9956 7.9956 8.4845 8.4845 9.4804 9.4804 11.7449 11.7449 12.4605 12.4605 14.0047 14.0047 16.1047 16.1047 k = 0.2609 0.1506-0.0000 ( 2161 PWs) bands (ev): -3.2053 -3.2053 -0.7966 -0.7966 4.0988 4.0988 4.4436 4.4436 4.7297 4.7297 5.3785 5.3785 6.1524 6.1524 6.8239 6.8239 7.9486 7.9486 8.4047 8.4047 9.3728 9.3728 11.6958 11.6958 12.4969 12.4969 13.9861 13.9861 16.1633 16.1633 k = 0.2717 0.1569-0.0000 ( 2161 PWs) bands (ev): -3.1473 -3.1473 -0.8280 -0.8280 4.1294 4.1294 4.4796 4.4796 4.7414 4.7414 5.3255 5.3255 6.1462 6.1462 6.7950 6.7950 7.9002 7.9002 8.3267 8.3267 9.2656 9.2656 11.6403 11.6403 12.5335 12.5335 13.9729 13.9729 16.1991 16.1991 k = 0.2826 0.1632-0.0000 ( 2163 PWs) bands (ev): -3.0878 -3.0878 -0.8602 -0.8602 4.1513 4.1513 4.5184 4.5184 4.7436 4.7436 5.2882 5.2882 6.1423 6.1423 6.7707 6.7707 7.8499 7.8499 8.2506 8.2506 9.1589 9.1589 11.5797 11.5797 12.5700 12.5700 13.9647 13.9647 16.2131 16.2131 k = 0.2935 0.1694-0.0000 ( 2163 PWs) bands (ev): -3.0269 -3.0269 -0.8932 -0.8932 4.1619 4.1619 4.5591 4.5591 4.7374 4.7374 5.2698 5.2698 6.1409 6.1409 6.7507 6.7507 7.7972 7.7972 8.1769 8.1769 9.0529 9.0529 11.5152 11.5152 12.6061 12.6061 13.9610 13.9610 16.2087 16.2087 k = 0.3043 0.1757-0.0000 ( 2159 PWs) bands (ev): -2.9647 -2.9647 -0.9271 -0.9271 4.1584 4.1584 4.5981 4.5981 4.7298 4.7298 5.2702 5.2702 6.1419 6.1419 6.7345 6.7345 7.7418 7.7418 8.1058 8.1058 8.9476 8.9476 11.4481 11.4481 12.6416 12.6416 13.9611 13.9611 16.1902 16.1902 k = 0.3152 0.1820-0.0000 ( 2156 PWs) bands (ev): -2.9013 -2.9013 -0.9617 -0.9617 4.1392 4.1392 4.6265 4.6265 4.7352 4.7352 5.2864 5.2864 6.1454 6.1454 6.7219 6.7219 7.6833 7.6833 8.0374 8.0374 8.8432 8.8432 11.3796 11.3796 12.6762 12.6762 13.9643 13.9643 16.1613 16.1613 k = 0.3261 0.1883-0.0000 ( 2158 PWs) bands (ev): -2.8369 -2.8369 -0.9973 -0.9973 4.1041 4.1041 4.6364 4.6364 4.7654 4.7654 5.3146 5.3146 6.1514 6.1514 6.7125 6.7125 7.6218 7.6218 7.9717 7.9717 8.7399 8.7399 11.3107 11.3107 12.7098 12.7098 13.9702 13.9702 16.1252 16.1252 k = 0.3370 0.1945-0.0000 ( 2154 PWs) bands (ev): -2.7716 -2.7716 -1.0338 -1.0338 4.0553 4.0553 4.6373 4.6373 4.8127 4.8127 5.3517 5.3517 6.1601 6.1601 6.7062 6.7062 7.5575 7.5575 7.9085 7.9085 8.6378 8.6378 11.2425 11.2425 12.7420 12.7420 13.9780 13.9780 16.0840 16.0840 k = 0.3478 0.2008-0.0000 ( 2158 PWs) bands (ev): -2.7057 -2.7057 -1.0712 -1.0712 3.9963 3.9963 4.6382 4.6382 4.8670 4.8670 5.3953 5.3953 6.1714 6.1714 6.7025 6.7025 7.4907 7.4907 7.8476 7.8476 8.5371 8.5371 11.1758 11.1758 12.7728 12.7728 13.9873 13.9873 16.0396 16.0396 k = 0.3587 0.2071-0.0000 ( 2156 PWs) bands (ev): -2.6392 -2.6392 -1.1097 -1.1097 3.9309 3.9309 4.6412 4.6412 4.9240 4.9240 5.4439 5.4439 6.1854 6.1854 6.7014 6.7014 7.4221 7.4221 7.7883 7.7883 8.4383 8.4383 11.1115 11.1115 12.8021 12.8021 13.9977 13.9977 15.9933 15.9933 k = 0.3696 0.2134-0.0000 ( 2156 PWs) bands (ev): -2.5724 -2.5724 -1.1491 -1.1491 3.8624 3.8624 4.6460 4.6460 4.9815 4.9815 5.4965 5.4965 6.2020 6.2020 6.7025 6.7025 7.3523 7.3523 7.7305 7.7305 8.3415 8.3415 11.0503 11.0503 12.8296 12.8296 14.0086 14.0086 15.9463 15.9463 k = 0.3804 0.2196-0.0000 ( 2158 PWs) bands (ev): -2.5055 -2.5055 -1.1897 -1.1897 3.7934 3.7934 4.6522 4.6522 5.0382 5.0382 5.5524 5.5524 6.2212 6.2212 6.7055 6.7055 7.2822 7.2822 7.6736 7.6736 8.2473 8.2473 10.9925 10.9925 12.8553 12.8553 14.0198 14.0198 15.8997 15.8997 k = 0.3913 0.2259-0.0000 ( 2156 PWs) bands (ev): -2.4388 -2.4388 -1.2313 -1.2313 3.7260 3.7260 4.6589 4.6589 5.0930 5.0930 5.6112 5.6112 6.2429 6.2429 6.7098 6.7098 7.2126 7.2126 7.6172 7.6172 8.1563 8.1563 10.9388 10.9388 12.8791 12.8791 14.0310 14.0310 15.8544 15.8544 k = 0.4022 0.2322-0.0000 ( 2156 PWs) bands (ev): -2.3724 -2.3724 -1.2739 -1.2739 3.6616 3.6616 4.6657 4.6657 5.1450 5.1450 5.6726 5.6726 6.2667 6.2667 6.7146 6.7146 7.1449 7.1449 7.5612 7.5612 8.0692 8.0692 10.8894 10.8894 12.9009 12.9009 14.0419 14.0419 15.8112 15.8112 k = 0.4130 0.2385-0.0000 ( 2158 PWs) bands (ev): -2.3066 -2.3066 -1.3176 -1.3176 3.6015 3.6015 4.6722 4.6722 5.1934 5.1934 5.7363 5.7363 6.2921 6.2921 6.7187 6.7187 7.0808 7.0808 7.5054 7.5054 7.9868 7.9868 10.8448 10.8448 12.9205 12.9205 14.0524 14.0524 15.7709 15.7709 k = 0.4239 0.2447-0.0000 ( 2150 PWs) bands (ev): -2.2419 -2.2419 -1.3622 -1.3622 3.5466 3.5466 4.6783 4.6783 5.2375 5.2375 5.8019 5.8019 6.3181 6.3181 6.7198 6.7198 7.0233 7.0233 7.4497 7.4497 7.9101 7.9101 10.8050 10.8050 12.9380 12.9380 14.0621 14.0621 15.7339 15.7339 k = 0.4348 0.2510-0.0000 ( 2154 PWs) bands (ev): -2.1787 -2.1787 -1.4075 -1.4075 3.4977 3.4977 4.6838 4.6838 5.2767 5.2767 5.8691 5.8691 6.3431 6.3431 6.7147 6.7147 6.9766 6.9766 7.3942 7.3942 7.8402 7.8402 10.7703 10.7703 12.9533 12.9533 14.0709 14.0709 15.7009 15.7009 k = 0.4457 0.2573-0.0000 ( 2158 PWs) bands (ev): -2.1176 -2.1176 -1.4531 -1.4531 3.4554 3.4554 4.6885 4.6885 5.3104 5.3104 5.9373 5.9373 6.3646 6.3646 6.7002 6.7002 6.9457 6.9457 7.3396 7.3396 7.7783 7.7783 10.7408 10.7408 12.9663 12.9663 14.0786 14.0786 15.6722 15.6722 k = 0.4565 0.2636-0.0000 ( 2164 PWs) bands (ev): -2.0595 -2.0595 -1.4981 -1.4981 3.4202 3.4202 4.6924 4.6924 5.3384 5.3384 6.0061 6.0061 6.3780 6.3780 6.6774 6.6774 6.9323 6.9323 7.2868 7.2868 7.7257 7.7257 10.7166 10.7166 12.9770 12.9770 14.0851 14.0851 15.6482 15.6482 k = 0.4674 0.2698-0.0000 ( 2158 PWs) bands (ev): -2.0062 -2.0062 -1.5412 -1.5412 3.3924 3.3924 4.6954 4.6954 5.3604 5.3604 6.0748 6.0748 6.3775 6.3775 6.6539 6.6539 6.9328 6.9328 7.2376 7.2376 7.6834 7.6834 10.6977 10.6977 12.9853 12.9853 14.0904 14.0904 15.6292 15.6292 k = 0.4783 0.2761-0.0000 ( 2166 PWs) bands (ev): -1.9604 -1.9604 -1.5794 -1.5794 3.3723 3.3723 4.6976 4.6976 5.3762 5.3762 6.1423 6.1423 6.3580 6.3580 6.6374 6.6374 6.9414 6.9414 7.1953 7.1953 7.6523 7.6523 10.6842 10.6842 12.9913 12.9913 14.0942 14.0942 15.6155 15.6155 k = 0.4891 0.2824-0.0000 ( 2174 PWs) bands (ev): -1.9276 -1.9276 -1.6077 -1.6077 3.3602 3.3602 4.6989 4.6989 5.3857 5.3857 6.2073 6.2073 6.3199 6.3199 6.6298 6.6298 6.9517 6.9517 7.1649 7.1649 7.6334 7.6334 10.6761 10.6761 12.9949 12.9949 14.0965 14.0965 15.6072 15.6072 k = 0.5000 0.2887-0.0000 ( 2170 PWs) bands (ev): -1.9153 -1.9153 -1.6186 -1.6186 3.3561 3.3561 4.6994 4.6994 5.3888 5.3888 6.2637 6.2637 6.2719 6.2719 6.6280 6.6280 6.9564 6.9564 7.1535 7.1535 7.6270 7.6270 10.6734 10.6734 12.9961 12.9961 14.0973 14.0973 15.6044 15.6044 k = 0.5000 0.2887-0.0000 ( 2170 PWs) bands (ev): -1.9153 -1.9153 -1.6186 -1.6186 3.3561 3.3561 4.6994 4.6994 5.3888 5.3888 6.2637 6.2637 6.2719 6.2719 6.6280 6.6280 6.9564 6.9564 7.1535 7.1535 7.6270 7.6270 10.6734 10.6734 12.9961 12.9961 14.0973 14.0973 15.6044 15.6044 k = 0.4938 0.2994-0.0000 ( 2174 PWs) bands (ev): -1.9148 -1.9148 -1.6180 -1.6180 3.3566 3.3566 4.6984 4.6984 5.3883 5.3883 6.2546 6.2546 6.2682 6.2682 6.6310 6.6310 6.9586 6.9586 7.1465 7.1465 7.6452 7.6452 10.6722 10.6722 12.9820 12.9820 14.0966 14.0966 15.6127 15.6127 k = 0.4877 0.3101-0.0000 ( 2174 PWs) bands (ev): -1.9134 -1.9134 -1.6165 -1.6165 3.3580 3.3580 4.6955 4.6955 5.3866 5.3866 6.2283 6.2283 6.2573 6.2573 6.6394 6.6394 6.9656 6.9656 7.1304 7.1304 7.6947 7.6947 10.6685 10.6685 12.9407 12.9407 14.0944 14.0944 15.6291 15.6291 k = 0.4815 0.3208-0.0000 ( 2166 PWs) bands (ev): -1.9111 -1.9111 -1.6139 -1.6139 3.3602 3.3602 4.6908 4.6908 5.3839 5.3839 6.1851 6.1851 6.2406 6.2406 6.6513 6.6513 6.9774 6.9774 7.1148 7.1148 7.7655 7.7655 10.6625 10.6625 12.8751 12.8751 14.0899 14.0899 15.6247 15.6247 k = 0.4753 0.3314-0.0000 ( 2162 PWs) bands (ev): -1.9078 -1.9078 -1.6103 -1.6103 3.3634 3.3634 4.6843 4.6843 5.3802 5.3802 6.1264 6.1264 6.2200 6.2200 6.6644 6.6644 6.9944 6.9944 7.1069 7.1069 7.8488 7.8488 10.6539 10.6539 12.7888 12.7888 14.0819 14.0819 15.5752 15.5752 k = 0.4691 0.3421-0.0000 ( 2162 PWs) bands (ev): -1.9036 -1.9036 -1.6059 -1.6059 3.3673 3.3673 4.6760 4.6760 5.3755 5.3755 6.0547 6.0547 6.1973 6.1973 6.6764 6.6764 7.0169 7.0169 7.1103 7.1103 7.9388 7.9388 10.6428 10.6428 12.6858 12.6858 14.0687 14.0687 15.5036 15.5036 k = 0.4630 0.3528-0.0000 ( 2162 PWs) bands (ev): -1.8985 -1.8985 -1.6006 -1.6006 3.3719 3.3719 4.6662 4.6662 5.3696 5.3696 5.9731 5.9731 6.1737 6.1737 6.6857 6.6857 7.0452 7.0452 7.1256 7.1256 8.0316 8.0316 10.6291 10.6291 12.5701 12.5701 14.0485 14.0485 15.4357 15.4357 k = 0.4568 0.3635-0.0000 ( 2160 PWs) bands (ev): -1.8925 -1.8925 -1.5945 -1.5945 3.3771 3.3771 4.6549 4.6549 5.3621 5.3621 5.8853 5.8853 6.1501 6.1501 6.6915 6.6915 7.0793 7.0793 7.1519 7.1519 8.1244 8.1244 10.6129 10.6129 12.4447 12.4447 14.0199 14.0199 15.3831 15.3831 k = 0.4506 0.3742-0.0000 ( 2158 PWs) bands (ev): -1.8856 -1.8856 -1.5878 -1.5878 3.3829 3.3829 4.6424 4.6424 5.3520 5.3520 5.7951 5.7951 6.1271 6.1271 6.6935 6.6935 7.1187 7.1187 7.1877 7.1877 8.2154 8.2154 10.5941 10.5941 12.3125 12.3125 13.9820 13.9820 15.3507 15.3507 k = 0.4444 0.3849-0.0000 ( 2158 PWs) bands (ev): -1.8778 -1.8778 -1.5805 -1.5805 3.3889 3.3889 4.6289 4.6289 5.3374 5.3374 5.7068 5.7068 6.1053 6.1053 6.6922 6.6922 7.1629 7.1629 7.2315 7.2315 8.3029 8.3029 10.5727 10.5727 12.1757 12.1757 13.9350 13.9350 15.3402 15.3402 k = 0.4383 0.3956-0.0000 ( 2150 PWs) bands (ev): -1.8691 -1.8691 -1.5729 -1.5729 3.3952 3.3952 4.6147 4.6147 5.3148 5.3148 5.6260 5.6260 6.0851 6.0851 6.6880 6.6880 7.2110 7.2110 7.2820 7.2820 8.3857 8.3857 10.5490 10.5490 12.0360 12.0360 13.8805 13.8805 15.3514 15.3514 k = 0.4321 0.4063-0.0000 ( 2152 PWs) bands (ev): -1.8595 -1.8595 -1.5650 -1.5650 3.4014 3.4014 4.5998 4.5998 5.2789 5.2789 5.5593 5.5593 6.0668 6.0668 6.6813 6.6813 7.2625 7.2625 7.3380 7.3380 8.4625 8.4625 10.5232 10.5232 11.8948 11.8948 13.8205 13.8205 15.3828 15.3828 k = 0.4259 0.4170-0.0000 ( 2156 PWs) bands (ev): -1.8490 -1.8490 -1.5571 -1.5571 3.4074 3.4074 4.5847 4.5847 5.2263 5.2263 5.5118 5.5118 6.0507 6.0507 6.6726 6.6726 7.3169 7.3169 7.3985 7.3985 8.5325 8.5325 10.4955 10.4955 11.7535 11.7535 13.7574 13.7574 15.4326 15.4326 k = 0.4198 0.4277-0.0000 ( 2156 PWs) bands (ev): -1.8378 -1.8378 -1.5494 -1.5494 3.4129 3.4129 4.5696 4.5696 5.1591 5.1591 5.4821 5.4821 6.0369 6.0369 6.6622 6.6622 7.3738 7.3738 7.4623 7.4623 8.5945 8.5945 10.4665 10.4665 11.6131 11.6131 13.6935 13.6935 15.4986 15.4986 k = 0.4136 0.4384-0.0000 ( 2152 PWs) bands (ev): -1.8257 -1.8257 -1.5419 -1.5419 3.4177 3.4177 4.5546 4.5546 5.0840 5.0840 5.4645 5.4645 6.0258 6.0258 6.6503 6.6503 7.4330 7.4330 7.5287 7.5287 8.6478 8.6478 10.4368 10.4368 11.4746 11.4746 13.6308 13.6308 15.5788 15.5788 k = 0.4074 0.4491-0.0000 ( 2154 PWs) bands (ev): -1.8127 -1.8127 -1.5351 -1.5351 3.4215 3.4215 4.5400 4.5400 5.0069 5.0069 5.4541 5.4541 6.0174 6.0174 6.6372 6.6372 7.4942 7.4942 7.5967 7.5967 8.6913 8.6913 10.4072 10.4072 11.3388 11.3388 13.5707 13.5707 15.6714 15.6714 k = 0.4012 0.4597-0.0000 ( 2154 PWs) bands (ev): -1.7990 -1.7990 -1.5290 -1.5290 3.4241 3.4241 4.5260 4.5260 4.9317 4.9317 5.4476 5.4476 6.0117 6.0117 6.6231 6.6231 7.5572 7.5572 7.6656 7.6656 8.7244 8.7244 10.3785 10.3785 11.2065 11.2065 13.5145 13.5145 15.7746 15.7746 k = 0.3951 0.4704-0.0000 ( 2150 PWs) bands (ev): -1.7845 -1.7845 -1.5240 -1.5240 3.4252 3.4252 4.5128 4.5128 4.8606 4.8606 5.4434 5.4434 6.0088 6.0088 6.6081 6.6081 7.6218 7.6218 7.7344 7.7344 8.7462 8.7462 10.3517 10.3517 11.0788 11.0788 13.4628 13.4628 15.8869 15.8869 k = 0.3889 0.4811-0.0000 ( 2146 PWs) bands (ev): -1.7693 -1.7693 -1.5203 -1.5203 3.4246 3.4246 4.5006 4.5006 4.7953 4.7953 5.4406 5.4406 6.0086 6.0086 6.5925 6.5925 7.6877 7.6877 7.8024 7.8024 8.7564 8.7564 10.3276 10.3276 10.9564 10.9564 13.4164 13.4164 16.0064 16.0064 k = 0.3827 0.4918-0.0000 ( 2150 PWs) bands (ev): -1.7534 -1.7534 -1.5182 -1.5182 3.4223 3.4223 4.4893 4.4893 4.7369 4.7369 5.4384 5.4384 6.0108 6.0108 6.5765 6.5765 7.7547 7.7547 7.8687 7.8687 8.7546 8.7546 10.3070 10.3070 10.8406 10.8406 13.3753 13.3753 16.1314 16.1314 k = 0.3765 0.5025-0.0000 ( 2154 PWs) bands (ev): -1.7368 -1.7368 -1.5179 -1.5179 3.4183 3.4183 4.4792 4.4792 4.6859 4.6859 5.4368 5.4368 6.0153 6.0153 6.5604 6.5604 7.8225 7.8225 7.9323 7.9323 8.7410 8.7410 10.2904 10.2904 10.7323 10.7323 13.3396 13.3396 16.2594 16.2594 k = 0.3704 0.5132-0.0000 ( 2154 PWs) bands (ev): -1.7195 -1.7195 -1.5196 -1.5196 3.4129 3.4129 4.4702 4.4702 4.6428 4.6428 5.4353 5.4353 6.0216 6.0216 6.5446 6.5446 7.8902 7.8902 7.9925 7.9925 8.7158 8.7158 10.2783 10.2783 10.6329 10.6329 13.3094 13.3094 16.3875 16.3875 k = 0.3642 0.5239-0.0000 ( 2158 PWs) bands (ev): -1.7017 -1.7017 -1.5236 -1.5236 3.4064 3.4064 4.4625 4.4625 4.6077 4.6077 5.4341 5.4341 6.0292 6.0292 6.5294 6.5294 7.9568 7.9568 8.0491 8.0491 8.6801 8.6801 10.2705 10.2705 10.5438 10.5438 13.2846 13.2846 16.5117 16.5117 k = 0.3580 0.5346-0.0000 ( 2158 PWs) bands (ev): -1.6835 -1.6835 -1.5301 -1.5301 3.3993 3.3993 4.4561 4.4561 4.5803 4.5803 5.4330 5.4330 6.0373 6.0373 6.5155 6.5155 8.0193 8.0193 8.1032 8.1032 8.6349 8.6349 10.2667 10.2667 10.4666 10.4666 13.2648 13.2648 16.6265 16.6265 k = 0.3519 0.5453-0.0000 ( 2156 PWs) bands (ev): -1.6652 -1.6652 -1.5389 -1.5389 3.3924 3.3924 4.4510 4.4510 4.5602 4.5602 5.4321 5.4321 6.0454 6.0454 6.5033 6.5033 8.0724 8.0724 8.1583 8.1583 8.5819 8.5819 10.2662 10.2662 10.4030 10.4030 13.2498 13.2498 16.7247 16.7247 k = 0.3457 0.5560-0.0000 ( 2164 PWs) bands (ev): -1.6472 -1.6472 -1.5499 -1.5499 3.3865 3.3865 4.4473 4.4473 4.5469 4.5469 5.4315 5.4315 6.0523 6.0523 6.4936 6.4936 8.1104 8.1104 8.2177 8.2177 8.5233 8.5233 10.2678 10.2678 10.3553 10.3553 13.2395 13.2395 16.7985 16.7985 k = 0.3395 0.5667-0.0000 ( 2160 PWs) bands (ev): -1.6315 -1.6315 -1.5613 -1.5613 3.3823 3.3823 4.4451 4.4451 4.5394 4.5394 5.4311 5.4311 6.0572 6.0572 6.4873 6.4873 8.1320 8.1320 8.2776 8.2776 8.4644 8.4644 10.2689 10.2689 10.3264 10.3264 13.2335 13.2335 16.8423 16.8423 k = 0.3333 0.5774-0.0000 ( 2148 PWs) bands (ev): -1.6239 -1.6239 -1.5674 -1.5674 3.3807 3.3807 4.4444 4.4444 4.5371 4.5371 5.4309 5.4309 6.0590 6.0590 6.4851 6.4851 8.1389 8.1389 8.3125 8.3125 8.4300 8.4300 10.2683 10.2683 10.3178 10.3178 13.2315 13.2315 16.8560 16.8560 k = 0.3333 0.5774-0.0000 ( 2148 PWs) bands (ev): -1.6239 -1.6239 -1.5674 -1.5674 3.3807 3.3807 4.4444 4.4444 4.5371 4.5371 5.4309 5.4309 6.0590 6.0590 6.4851 6.4851 8.1389 8.1389 8.3125 8.3125 8.4300 8.4300 10.2683 10.2683 10.3178 10.3178 13.2315 13.2315 16.8560 16.8560 k = 0.3270 0.5665-0.0000 ( 2156 PWs) bands (ev): -1.6331 -1.6331 -1.5597 -1.5597 3.3826 3.3826 4.4451 4.4451 4.5393 4.5393 5.4311 5.4311 6.0569 6.0569 6.4876 6.4876 8.1322 8.1322 8.2744 8.2744 8.4677 8.4677 10.2718 10.2718 10.3236 10.3236 13.2335 13.2335 16.8443 16.8443 k = 0.3208 0.5556-0.0000 ( 2162 PWs) bands (ev): -1.6553 -1.6553 -1.5423 -1.5423 3.3887 3.3887 4.4472 4.4472 4.5452 4.5452 5.4314 5.4314 6.0503 6.0503 6.4951 6.4951 8.1128 8.1128 8.2050 8.2050 8.5365 8.5365 10.2856 10.2856 10.3370 10.3370 13.2391 13.2391 16.8145 16.8145 k = 0.3145 0.5447-0.0000 ( 2158 PWs) bands (ev): -1.6845 -1.6845 -1.5211 -1.5211 3.3997 3.3997 4.4503 4.4503 4.5544 4.5544 5.4320 5.4320 6.0392 6.0392 6.5076 6.5076 8.0810 8.0810 8.1312 8.1312 8.6120 8.6120 10.3097 10.3097 10.3565 10.3565 13.2483 13.2483 16.7734 16.7734 k = 0.3082 0.5338-0.0000 ( 2154 PWs) bands (ev): -1.7186 -1.7186 -1.4982 -1.4982 3.4159 3.4159 4.4544 4.4544 4.5663 4.5663 5.4326 5.4326 6.0238 6.0238 6.5244 6.5244 8.0306 8.0306 8.0659 8.0659 8.6899 8.6899 10.3394 10.3394 10.3850 10.3850 13.2608 13.2608 16.7262 16.7262 k = 0.3019 0.5229-0.0000 ( 2150 PWs) bands (ev): -1.7569 -1.7569 -1.4742 -1.4742 3.4379 3.4379 4.4592 4.4592 4.5802 4.5802 5.4331 5.4331 6.0047 6.0047 6.5449 6.5449 7.9598 7.9598 8.0151 8.0151 8.7690 8.7690 10.3670 10.3670 10.4284 10.4284 13.2764 13.2764 16.6763 16.6763 k = 0.2956 0.5120-0.0000 ( 2142 PWs) bands (ev): -1.7991 -1.7991 -1.4494 -1.4494 3.4657 3.4657 4.4643 4.4643 4.5957 4.5957 5.4332 5.4332 5.9825 5.9825 6.5681 6.5681 7.8841 7.8841 7.9666 7.9666 8.8486 8.8486 10.3914 10.3914 10.4858 10.4858 13.2950 13.2950 16.6258 16.6258 k = 0.2893 0.5011-0.0000 ( 2144 PWs) bands (ev): -1.8448 -1.8448 -1.4240 -1.4240 3.4996 3.4996 4.4695 4.4695 4.6124 4.6124 5.4326 5.4326 5.9579 5.9579 6.5931 6.5931 7.8093 7.8093 7.9179 7.9179 8.9286 8.9286 10.4148 10.4148 10.5531 10.5531 13.3164 13.3164 16.5764 16.5764 k = 0.2830 0.4902-0.0000 ( 2148 PWs) bands (ev): -1.8938 -1.8938 -1.3980 -1.3980 3.5396 3.5396 4.4747 4.4747 4.6297 4.6297 5.4309 5.4309 5.9317 5.9317 6.6192 6.6192 7.7367 7.7367 7.8703 7.8703 9.0087 9.0087 10.4386 10.4386 10.6276 10.6276 13.3406 13.3406 16.5290 16.5290 k = 0.2767 0.4793-0.0000 ( 2148 PWs) bands (ev): -1.9458 -1.9458 -1.3715 -1.3715 3.5855 3.5855 4.4795 4.4795 4.6473 4.6473 5.4276 5.4276 5.9047 5.9047 6.6454 6.6454 7.6674 7.6674 7.8254 7.8254 9.0886 9.0886 10.4631 10.4631 10.7074 10.7074 13.3674 13.3674 16.4844 16.4844 k = 0.2704 0.4684-0.0000 ( 2148 PWs) bands (ev): -2.0005 -2.0005 -1.3445 -1.3445 3.6372 3.6372 4.4837 4.4837 4.6646 4.6646 5.4221 5.4221 5.8777 5.8777 6.6710 6.6710 7.6020 7.6020 7.7848 7.7848 9.1683 9.1683 10.4886 10.4886 10.7912 10.7912 13.3966 13.3966 16.4432 16.4432 k = 0.2642 0.4575-0.0000 ( 2140 PWs) bands (ev): -2.0577 -2.0577 -1.3171 -1.3171 3.6946 3.6946 4.4871 4.4871 4.6814 4.6814 5.4136 5.4136 5.8517 5.8517 6.6952 6.6952 7.5411 7.5411 7.7500 7.7500 9.2475 9.2475 10.5152 10.5152 10.8777 10.8777 13.4283 13.4283 16.4057 16.4057 k = 0.2579 0.4466-0.0000 ( 2138 PWs) bands (ev): -2.1171 -2.1171 -1.2892 -1.2892 3.7572 3.7572 4.4895 4.4895 4.6970 4.6970 5.4015 5.4015 5.8275 5.8275 6.7172 6.7172 7.4857 7.4857 7.7222 7.7222 9.3261 9.3261 10.5430 10.5430 10.9660 10.9660 13.4623 13.4623 16.3723 16.3723 k = 0.2516 0.4357-0.0000 ( 2146 PWs) bands (ev): -2.1783 -2.1783 -1.2611 -1.2611 3.8246 3.8246 4.4907 4.4907 4.7110 4.7110 5.3851 5.3851 5.8063 5.8063 6.7365 6.7365 7.4368 7.4368 7.7019 7.7019 9.4039 9.4039 10.5721 10.5721 11.0552 11.0552 13.4986 13.4986 16.3431 16.3431 k = 0.2453 0.4248-0.0000 ( 2162 PWs) bands (ev): -2.2411 -2.2411 -1.2325 -1.2325 3.8963 3.8963 4.4908 4.4908 4.7230 4.7230 5.3639 5.3639 5.7888 5.7888 6.7521 6.7521 7.3954 7.3954 7.6896 7.6896 9.4807 9.4807 10.6025 10.6025 11.1444 11.1444 13.5370 13.5370 16.3184 16.3184 k = 0.2390 0.4139-0.0000 ( 2170 PWs) bands (ev): -2.3052 -2.3052 -1.2037 -1.2037 3.9716 3.9716 4.4897 4.4897 4.7326 4.7326 5.3380 5.3380 5.7757 5.7757 6.7636 6.7636 7.3630 7.3630 7.6852 7.6852 9.5565 9.5565 10.6343 10.6343 11.2331 11.2331 13.5776 13.5776 16.2980 16.2980 k = 0.2327 0.4031-0.0000 ( 2172 PWs) bands (ev): -2.3703 -2.3703 -1.1746 -1.1746 4.0493 4.0493 4.4877 4.4877 4.7392 4.7392 5.3080 5.3080 5.7670 5.7670 6.7705 6.7705 7.3406 7.3406 7.6885 7.6885 9.6309 9.6309 10.6676 10.6676 11.3204 11.3204 13.6201 13.6201 16.2813 16.2813 k = 0.2264 0.3922-0.0000 ( 2168 PWs) bands (ev): -2.4362 -2.4362 -1.1453 -1.1453 4.1277 4.1277 4.4856 4.4856 4.7427 4.7427 5.2746 5.2746 5.7627 5.7627 6.7727 6.7727 7.3293 7.3293 7.6987 7.6987 9.7040 9.7040 10.7023 10.7023 11.4059 11.4059 13.6645 13.6645 16.2663 16.2663 k = 0.2201 0.3813-0.0000 ( 2168 PWs) bands (ev): -2.5025 -2.5025 -1.1157 -1.1157 4.2037 4.2037 4.4855 4.4855 4.7430 4.7430 5.2392 5.2392 5.7626 5.7626 6.7707 6.7707 7.3294 7.3294 7.7152 7.7152 9.7754 9.7754 10.7385 10.7385 11.4888 11.4888 13.7107 13.7107 16.2446 16.2446 k = 0.2138 0.3704-0.0000 ( 2168 PWs) bands (ev): -2.5690 -2.5690 -1.0860 -1.0860 4.2707 4.2707 4.4917 4.4917 4.7407 4.7407 5.2031 5.2031 5.7664 5.7664 6.7656 6.7656 7.3407 7.3407 7.7372 7.7372 9.8451 9.8451 10.7761 10.7761 11.5686 11.5686 13.7586 13.7586 16.1978 16.1978 k = 0.2075 0.3595-0.0000 ( 2166 PWs) bands (ev): -2.6355 -2.6355 -1.0561 -1.0561 4.3177 4.3177 4.5119 4.5119 4.7378 4.7378 5.1680 5.1680 5.7735 5.7735 6.7587 6.7587 7.3625 7.3625 7.7640 7.7640 9.9129 9.9129 10.8152 10.8152 11.6448 11.6448 13.8081 13.8081 16.1285 16.1285 k = 0.2013 0.3486-0.0000 ( 2162 PWs) bands (ev): -2.7019 -2.7019 -1.0261 -1.0261 4.3369 4.3369 4.5466 4.5466 4.7396 4.7396 5.1361 5.1361 5.7839 5.7839 6.7514 6.7514 7.3937 7.3937 7.7949 7.7949 9.9786 9.9786 10.8556 10.8556 11.7168 11.7168 13.8591 13.8591 16.0521 16.0521 k = 0.1950 0.3377-0.0000 ( 2162 PWs) bands (ev): -2.7677 -2.7677 -0.9961 -0.9961 4.3346 4.3346 4.5766 4.5766 4.7563 4.7563 5.1105 5.1105 5.7972 5.7972 6.7453 6.7453 7.4334 7.4334 7.8294 7.8294 10.0422 10.0422 10.8973 10.8973 11.7843 11.7843 13.9115 13.9115 15.9742 15.9742 k = 0.1887 0.3268-0.0000 ( 2158 PWs) bands (ev): -2.8330 -2.8330 -0.9661 -0.9661 4.3196 4.3196 4.5838 4.5838 4.7910 4.7910 5.0970 5.0970 5.8132 5.8132 6.7415 6.7415 7.4803 7.4803 7.8670 7.8670 10.1034 10.1034 10.9403 10.9403 11.8467 11.8467 13.9653 13.9653 15.8964 15.8964 k = 0.1824 0.3159-0.0000 ( 2162 PWs) bands (ev): -2.8975 -2.8975 -0.9361 -0.9361 4.2970 4.2970 4.5718 4.5718 4.8256 4.8256 5.1057 5.1057 5.8318 5.8318 6.7409 6.7409 7.5336 7.5336 7.9076 7.9076 10.1623 10.1623 10.9843 10.9843 11.9037 11.9037 14.0202 14.0202 15.8192 15.8192 k = 0.1761 0.3050-0.0000 ( 2160 PWs) bands (ev): -2.9610 -2.9610 -0.9062 -0.9062 4.2687 4.2687 4.5499 4.5499 4.8403 4.8403 5.1447 5.1447 5.8529 5.8529 6.7444 6.7444 7.5921 7.5921 7.9513 7.9513 10.2187 10.2187 11.0292 11.0292 11.9550 11.9550 14.0762 14.0762 15.7427 15.7427 k = 0.1698 0.2941-0.0000 ( 2168 PWs) bands (ev): -3.0233 -3.0233 -0.8764 -0.8764 4.2359 4.2359 4.5231 4.5231 4.8337 4.8337 5.2093 5.2093 5.8765 5.8765 6.7525 6.7525 7.6548 7.6548 7.9981 7.9981 10.2725 10.2725 11.0747 11.0747 12.0003 12.0003 14.1333 14.1333 15.6669 15.6669 k = 0.1635 0.2832-0.0000 ( 2172 PWs) bands (ev): -3.0844 -3.0844 -0.8469 -0.8469 4.1992 4.1992 4.4943 4.4943 4.8143 4.8143 5.2872 5.2872 5.9024 5.9024 6.7659 6.7659 7.7204 7.7204 8.0488 8.0488 10.3238 10.3238 11.1207 11.1207 12.0395 12.0395 14.1914 14.1914 15.5917 15.5917 k = 0.1572 0.2723-0.0000 ( 2166 PWs) bands (ev): -3.1441 -3.1441 -0.8176 -0.8176 4.1595 4.1595 4.4647 4.4647 4.7883 4.7883 5.3699 5.3699 5.9307 5.9307 6.7850 6.7850 7.7877 7.7877 8.1040 8.1040 10.3727 10.3727 11.1669 11.1669 12.0726 12.0726 14.2503 14.2503 15.5169 15.5169 k = 0.1509 0.2614-0.0000 ( 2170 PWs) bands (ev): -3.2023 -3.2023 -0.7886 -0.7886 4.1172 4.1172 4.4352 4.4352 4.7589 4.7589 5.4522 5.4522 5.9615 5.9615 6.8102 6.8102 7.8552 7.8552 8.1648 8.1648 10.4191 10.4191 11.2129 11.2129 12.0995 12.0995 14.3101 14.3101 15.4423 15.4423 k = 0.1447 0.2505-0.0000 ( 2166 PWs) bands (ev): -3.2588 -3.2588 -0.7599 -0.7599 4.0731 4.0731 4.4061 4.4061 4.7278 4.7278 5.5310 5.5310 5.9946 5.9946 6.8421 6.8421 7.9216 7.9216 8.2322 8.2322 10.4632 10.4632 11.2585 11.2585 12.1203 12.1203 14.3704 14.3704 15.3675 15.3675 k = 0.1384 0.2397-0.0000 ( 2169 PWs) bands (ev): -3.3135 -3.3135 -0.7317 -0.7317 4.0278 4.0278 4.3777 4.3777 4.6957 4.6957 5.6043 5.6043 6.0299 6.0299 6.8808 6.8808 7.9858 7.9858 8.3070 8.3070 10.5051 10.5051 11.3033 11.3033 12.1354 12.1354 14.4311 14.4311 15.2924 15.2924 k = 0.1321 0.2288-0.0000 ( 2165 PWs) bands (ev): -3.3665 -3.3665 -0.7041 -0.7041 3.9820 3.9820 4.3500 4.3500 4.6633 4.6633 5.6709 5.6709 6.0669 6.0669 6.9264 6.9264 8.0476 8.0476 8.3893 8.3893 10.5452 10.5452 11.3468 11.3468 12.1449 12.1449 14.4915 14.4915 15.2169 15.2169 k = 0.1258 0.2179-0.0000 ( 2157 PWs) bands (ev): -3.4174 -3.4174 -0.6770 -0.6770 3.9361 3.9361 4.3231 4.3231 4.6310 4.6310 5.7302 5.7302 6.1048 6.1048 6.9786 6.9786 8.1073 8.1073 8.4786 8.4786 10.5837 10.5837 11.3888 11.3888 12.1493 12.1493 14.5506 14.5506 15.1415 15.1415 k = 0.1195 0.2070-0.0000 ( 2161 PWs) bands (ev): -3.4664 -3.4664 -0.6506 -0.6506 3.8907 3.8907 4.2970 4.2970 4.5991 4.5991 5.7825 5.7825 6.1427 6.1427 7.0367 7.0367 8.1656 8.1656 8.5743 8.5743 10.6210 10.6210 11.4288 11.4288 12.1490 12.1490 14.6059 14.6059 15.0677 15.0677 k = 0.1132 0.1961-0.0000 ( 2161 PWs) bands (ev): -3.5132 -3.5132 -0.6249 -0.6249 3.8461 3.8461 4.2717 4.2717 4.5678 4.5678 5.8283 5.8283 6.1797 6.1797 7.0997 7.0997 8.2237 8.2237 8.6751 8.6751 10.6576 10.6576 11.4664 11.4664 12.1445 12.1445 14.6515 14.6515 15.0006 15.0006 k = 0.1069 0.1852-0.0000 ( 2165 PWs) bands (ev): -3.5579 -3.5579 -0.6000 -0.6000 3.8027 3.8027 4.2473 4.2473 4.5374 4.5374 5.8685 5.8685 6.2151 6.2151 7.1661 7.1661 8.2824 8.2824 8.7801 8.7801 10.6939 10.6939 11.5012 11.5012 12.1363 12.1363 14.6725 14.6725 14.9540 14.9540 k = 0.1006 0.1743-0.0000 ( 2165 PWs) bands (ev): -3.6004 -3.6004 -0.5760 -0.5760 3.7607 3.7607 4.2237 4.2237 4.5081 4.5081 5.9041 5.9041 6.2482 6.2482 7.2341 7.2341 8.3427 8.3427 8.8883 8.8883 10.7305 10.7305 11.5328 11.5328 12.1249 12.1249 14.6483 14.6483 14.9475 14.9475 k = 0.0943 0.1634-0.0000 ( 2163 PWs) bands (ev): -3.6405 -3.6405 -0.5529 -0.5529 3.7205 3.7205 4.2011 4.2011 4.4800 4.4800 5.9356 5.9356 6.2789 6.2789 7.3020 7.3020 8.4052 8.4052 8.9988 8.9988 10.7680 10.7680 11.5608 11.5608 12.1109 12.1109 14.5813 14.5813 14.9771 14.9771 k = 0.0881 0.1525-0.0000 ( 2165 PWs) bands (ev): -3.6783 -3.6783 -0.5309 -0.5309 3.6822 3.6822 4.1794 4.1794 4.4532 4.4532 5.9638 5.9638 6.3071 6.3071 7.3679 7.3679 8.4703 8.4703 9.1106 9.1106 10.8073 10.8073 11.5850 11.5850 12.0948 12.0948 14.4905 14.4905 15.0226 15.0226 k = 0.0818 0.1416-0.0000 ( 2169 PWs) bands (ev): -3.7137 -3.7137 -0.5100 -0.5100 3.6459 3.6459 4.1588 4.1588 4.4280 4.4280 5.9891 5.9891 6.3328 6.3328 7.4305 7.4305 8.5380 8.5380 9.2229 9.2229 10.8489 10.8489 11.6050 11.6050 12.0770 12.0770 14.3865 14.3865 15.0711 15.0711 k = 0.0755 0.1307-0.0000 ( 2175 PWs) bands (ev): -3.7466 -3.7466 -0.4903 -0.4903 3.6119 3.6119 4.1393 4.1393 4.4044 4.4044 6.0118 6.0118 6.3563 6.3563 7.4887 7.4887 8.6081 8.6081 9.3349 9.3349 10.8938 10.8938 11.6207 11.6207 12.0579 12.0579 14.2739 14.2739 15.1154 15.1154 k = 0.0692 0.1198-0.0000 ( 2179 PWs) bands (ev): -3.7771 -3.7771 -0.4718 -0.4718 3.5803 3.5803 4.1210 4.1210 4.3825 4.3825 6.0321 6.0321 6.3776 6.3776 7.5416 7.5416 8.6796 8.6796 9.4455 9.4455 10.9425 10.9425 11.6320 11.6320 12.0379 12.0379 14.1553 14.1553 15.1492 15.1492 k = 0.0629 0.1089-0.0000 ( 2179 PWs) bands (ev): -3.8050 -3.8050 -0.4547 -0.4547 3.5511 3.5511 4.1039 4.1039 4.3623 4.3623 6.0504 6.0504 6.3969 6.3969 7.5888 7.5888 8.7515 8.7515 9.5539 9.5539 10.9956 10.9956 11.6387 11.6387 12.0173 12.0173 14.0325 14.0325 15.1666 15.1666 k = 0.0566 0.0980-0.0000 ( 2183 PWs) bands (ev): -3.8303 -3.8303 -0.4390 -0.4390 3.5244 3.5244 4.0882 4.0882 4.3440 4.3440 6.0665 6.0665 6.4143 6.4143 7.6304 7.6304 8.8223 8.8223 9.6592 9.6592 11.0535 11.0535 11.6412 11.6412 11.9962 11.9962 13.9070 13.9070 15.1619 15.1619 k = 0.0503 0.0871-0.0000 ( 2187 PWs) bands (ev): -3.8531 -3.8531 -0.4248 -0.4248 3.5004 3.5004 4.0739 4.0739 4.3275 4.3275 6.0808 6.0808 6.4298 6.4298 7.6664 7.6664 8.8905 8.8905 9.7602 9.7602 11.1163 11.1163 11.6395 11.6395 11.9749 11.9749 13.7808 13.7808 15.1334 15.1334 k = 0.0440 0.0763-0.0000 ( 2191 PWs) bands (ev): -3.8732 -3.8732 -0.4120 -0.4120 3.4791 3.4791 4.0611 4.0611 4.3129 4.3129 6.0933 6.0933 6.4435 6.4435 7.6970 7.6970 8.9544 8.9544 9.8559 9.8559 11.1833 11.1833 11.6342 11.6342 11.9536 11.9536 13.6560 13.6560 15.0852 15.0852 k = 0.0377 0.0654-0.0000 ( 2187 PWs) bands (ev): -3.8908 -3.8908 -0.4009 -0.4009 3.4605 3.4605 4.0498 4.0498 4.3002 4.3002 6.1039 6.1039 6.4555 6.4555 7.7227 7.7227 9.0126 9.0126 9.9450 9.9450 11.2534 11.2534 11.6261 11.6261 11.9323 11.9323 13.5350 13.5350 15.0257 15.0257 k = 0.0314 0.0545-0.0000 ( 2191 PWs) bands (ev): -3.9056 -3.9056 -0.3914 -0.3914 3.4447 3.4447 4.0402 4.0402 4.2894 4.2894 6.1129 6.1129 6.4656 6.4656 7.7438 7.7438 9.0638 9.0638 10.0259 10.0259 11.3245 11.3245 11.6163 11.6163 11.9113 11.9113 13.4209 13.4209 14.9635 14.9635 k = 0.0252 0.0436-0.0000 ( 2195 PWs) bands (ev): -3.9178 -3.9178 -0.3835 -0.3835 3.4317 3.4317 4.0322 4.0322 4.2806 4.2806 6.1201 6.1201 6.4739 6.4739 7.7606 7.7606 9.1068 9.1068 10.0968 10.0968 11.3930 11.3930 11.6068 11.6068 11.8906 11.8906 13.3172 13.3172 14.9054 14.9054 k = 0.0189 0.0327-0.0000 ( 2191 PWs) bands (ev): -3.9272 -3.9272 -0.3774 -0.3774 3.4216 3.4216 4.0260 4.0260 4.2737 4.2737 6.1257 6.1257 6.4804 6.4804 7.7733 7.7733 9.1410 9.1410 10.1555 10.1555 11.4530 11.4530 11.6014 11.6014 11.8705 11.8705 13.2284 13.2284 14.8564 14.8564 k = 0.0126 0.0218-0.0000 ( 2195 PWs) bands (ev): -3.9340 -3.9340 -0.3730 -0.3730 3.4144 3.4144 4.0215 4.0215 4.2688 4.2688 6.1297 6.1297 6.4851 6.4851 7.7823 7.7823 9.1656 9.1656 10.1998 10.1998 11.4952 11.4952 11.6058 11.6058 11.8517 11.8517 13.1594 13.1594 14.8194 14.8194 k = 0.0063 0.0109-0.0000 ( 2195 PWs) bands (ev): -3.9381 -3.9381 -0.3703 -0.3703 3.4100 3.4100 4.0188 4.0188 4.2659 4.2659 6.1321 6.1321 6.4879 6.4879 7.7876 7.7876 9.1806 9.1806 10.2273 10.2273 11.5143 11.5143 11.6201 11.6201 11.8368 11.8368 13.1154 13.1154 14.7964 14.7964 k = 0.0000 0.0000 0.0000 ( 2187 PWs) bands (ev): -3.9395 -3.9395 -0.3695 -0.3695 3.4086 3.4086 4.0179 4.0179 4.2649 4.2649 6.1329 6.1329 6.4888 6.4888 7.7893 7.7893 9.1856 9.1856 10.2367 10.2367 11.5186 11.5186 11.6283 11.6283 11.8308 11.8308 13.1002 13.1002 14.7887 14.7887 k = 0.0000 0.0000 0.0000 ( 2187 PWs) bands (ev): -3.9395 -3.9395 -0.3695 -0.3695 3.4086 3.4086 4.0179 4.0179 4.2649 4.2649 6.1329 6.1329 6.4888 6.4888 7.7893 7.7893 9.1856 9.1856 10.2367 10.2367 11.5186 11.5186 11.6283 11.6283 11.8308 11.8308 13.1002 13.1002 14.7887 14.7887 k = 0.0000 0.0000 0.0124 ( 2186 PWs) bands (ev): -3.9383 -3.9383 -0.3741 -0.3741 3.4142 3.4142 4.0180 4.0180 4.2651 4.2651 6.1331 6.1331 6.4887 6.4887 7.7895 7.7895 9.1841 9.1841 10.2344 10.2344 11.5204 11.5204 11.6317 11.6317 11.8245 11.8245 13.1010 13.1010 14.7947 14.7947 k = 0.0000 0.0000 0.0249 ( 2192 PWs) bands (ev): -3.9349 -3.9349 -0.3879 -0.3879 3.4311 3.4311 4.0185 4.0185 4.2656 4.2656 6.1336 6.1336 6.4884 6.4884 7.7898 7.7898 9.1797 9.1797 10.2273 10.2273 11.5256 11.5256 11.6418 11.6418 11.8060 11.8060 13.1036 13.1036 14.8126 14.8126 k = 0.0000 0.0000 0.0373 ( 2198 PWs) bands (ev): -3.9292 -3.9292 -0.4107 -0.4107 3.4588 3.4588 4.0192 4.0192 4.2665 4.2665 6.1345 6.1345 6.4878 6.4878 7.7904 7.7904 9.1725 9.1725 10.2159 10.2159 11.5334 11.5334 11.6583 11.6583 11.7764 11.7764 13.1085 13.1085 14.8415 14.8415 k = 0.0000 0.0000 0.0497 ( 2198 PWs) bands (ev): -3.9213 -3.9213 -0.4418 -0.4418 3.4969 3.4969 4.0203 4.0203 4.2678 4.2678 6.1358 6.1358 6.4870 6.4870 7.7913 7.7913 9.1626 9.1626 10.2003 10.2003 11.5416 11.5416 11.6810 11.6810 11.7383 11.7383 13.1163 13.1163 14.8804 14.8804 k = 0.0000 0.0000 0.0622 ( 2198 PWs) bands (ev): -3.9112 -3.9112 -0.4808 -0.4808 3.5447 3.5447 4.0216 4.0216 4.2694 4.2694 6.1375 6.1375 6.4860 6.4860 7.7923 7.7923 9.1502 9.1502 10.1812 10.1812 11.5433 11.5433 11.6990 11.6990 11.7092 11.7092 13.1275 13.1275 14.9278 14.9278 k = 0.0000 0.0000 0.0746 ( 2204 PWs) bands (ev): -3.8988 -3.8988 -0.5270 -0.5270 3.6015 3.6015 4.0232 4.0232 4.2713 4.2713 6.1396 6.1396 6.4848 6.4848 7.7936 7.7936 9.1355 9.1355 10.1589 10.1589 11.5228 11.5228 11.6752 11.6752 11.7426 11.7426 13.1429 13.1429 14.9822 14.9822 k = 0.0000 0.0000 0.0870 ( 2204 PWs) bands (ev): -3.8842 -3.8842 -0.5795 -0.5795 3.6664 3.6664 4.0250 4.0250 4.2735 4.2735 6.1421 6.1421 6.4834 6.4834 7.7952 7.7952 9.1188 9.1188 10.1341 10.1341 11.4692 11.4692 11.6785 11.6785 11.7805 11.7805 13.1627 13.1627 15.0423 15.0423 k = 0.0000 0.0000 0.0995 ( 2192 PWs) bands (ev): -3.8675 -3.8675 -0.6376 -0.6376 3.7385 3.7385 4.0271 4.0271 4.2761 4.2761 6.1451 6.1451 6.4818 6.4818 7.7969 7.7969 9.1002 9.1002 10.1071 10.1071 11.3926 11.3926 11.6996 11.6996 11.8225 11.8225 13.1872 13.1872 15.1066 15.1066 k = 0.0000 0.0000 0.1119 ( 2192 PWs) bands (ev): -3.8486 -3.8486 -0.7006 -0.7006 3.8168 3.8168 4.0294 4.0294 4.2788 4.2788 6.1487 6.1487 6.4801 6.4801 7.7988 7.7988 9.0802 9.0802 10.0786 10.0786 11.3028 11.3028 11.7297 11.7297 11.8678 11.8678 13.2164 13.2164 15.1739 15.1739 k = 0.0000 0.0000 0.1244 ( 2192 PWs) bands (ev): -3.8277 -3.8277 -0.7676 -0.7676 3.9006 3.9006 4.0319 4.0319 4.2819 4.2819 6.1528 6.1528 6.4782 6.4782 7.8009 7.8009 9.0591 9.0591 10.0489 10.0489 11.2040 11.2040 11.7654 11.7654 11.9161 11.9161 13.2505 13.2505 15.2433 15.2433 k = 0.0000 0.0000 0.1368 ( 2180 PWs) bands (ev): -3.8048 -3.8048 -0.8379 -0.8379 3.9887 3.9887 4.0345 4.0345 4.2851 4.2851 6.1576 6.1576 6.4763 6.4763 7.8031 7.8031 9.0371 9.0371 10.0185 10.0185 11.0987 11.0987 11.8051 11.8051 11.9669 11.9669 13.2891 13.2891 15.3137 15.3137 k = 0.0000 0.0000 0.1492 ( 2180 PWs) bands (ev): -3.7799 -3.7799 -0.9109 -0.9109 4.0373 4.0373 4.0804 4.0804 4.2886 4.2886 6.1631 6.1631 6.4742 6.4742 7.8055 7.8055 9.0146 9.0146 9.9877 9.9877 10.9883 10.9883 11.8479 11.8479 12.0197 12.0197 13.3322 13.3322 15.3845 15.3845 k = 0.0000 0.0000 0.1617 ( 2168 PWs) bands (ev): -3.7532 -3.7532 -0.9858 -0.9858 4.0402 4.0402 4.1746 4.1746 4.2923 4.2923 6.1694 6.1694 6.4721 6.4721 7.8080 7.8080 8.9920 8.9920 9.9569 9.9569 10.8740 10.8740 11.8933 11.8933 12.0740 12.0740 13.3793 13.3793 15.4549 15.4549 k = 0.0000 0.0000 0.1741 ( 2168 PWs) bands (ev): -3.7247 -3.7247 -1.0622 -1.0622 4.0432 4.0432 4.2686 4.2686 4.2983 4.2983 6.1766 6.1766 6.4699 6.4699 7.8106 7.8106 8.9696 8.9696 9.9264 9.9264 10.7568 10.7568 11.9408 11.9408 12.1294 12.1294 13.4303 13.4303 15.5242 15.5242 k = 0.0000 0.0000 0.1865 ( 2168 PWs) bands (ev): -3.6945 -3.6945 -1.1394 -1.1394 4.0462 4.0462 4.2977 4.2977 4.3700 4.3700 6.1847 6.1847 6.4678 6.4678 7.8132 7.8132 8.9477 8.9477 9.8964 9.8964 10.6377 10.6377 11.9899 11.9899 12.1855 12.1855 13.4848 13.4848 15.5232 15.5232 k = 0.0000 0.0000 0.1990 ( 2168 PWs) bands (ev): -3.6628 -3.6628 -1.2169 -1.2169 4.0492 4.0492 4.3020 4.3020 4.4666 4.4666 6.1940 6.1940 6.4656 6.4656 7.8159 7.8159 8.9267 8.9267 9.8671 9.8671 10.5172 10.5172 12.0403 12.0403 12.2419 12.2419 13.5422 13.5422 15.4794 15.4794 k = 0.0000 0.0000 0.2114 ( 2168 PWs) bands (ev): -3.6297 -3.6297 -1.2941 -1.2941 4.0523 4.0523 4.3059 4.3059 4.5628 4.5628 6.2044 6.2044 6.4634 6.4634 7.8185 7.8185 8.9070 8.9070 9.8389 9.8389 10.3964 10.3964 12.0914 12.0914 12.2982 12.2982 13.6021 13.6021 15.4352 15.4352 k = 0.0000 0.0000 0.2238 ( 2168 PWs) bands (ev): -3.5954 -3.5954 -1.3706 -1.3706 4.0553 4.0553 4.3095 4.3095 4.6573 4.6573 6.2161 6.2161 6.4613 6.4613 7.8211 7.8211 8.8890 8.8890 9.8118 9.8118 10.2757 10.2757 12.1429 12.1429 12.3538 12.3538 13.6639 13.6639 15.3912 15.3912 k = 0.0000 0.0000 0.2363 ( 2150 PWs) bands (ev): -3.5602 -3.5602 -1.4459 -1.4459 4.0582 4.0582 4.3131 4.3131 4.7491 4.7491 6.2292 6.2292 6.4593 6.4593 7.8236 7.8236 8.8731 8.8731 9.7861 9.7861 10.1559 10.1559 12.1944 12.1944 12.4084 12.4084 13.7268 13.7268 15.3484 15.3484 k = 0.0000 0.0000 0.2487 ( 2150 PWs) bands (ev): -3.5243 -3.5243 -1.5194 -1.5194 4.0611 4.0611 4.3165 4.3165 4.8373 4.8373 6.2438 6.2438 6.4573 6.4573 7.8260 7.8260 8.8597 8.8597 9.7619 9.7619 10.0376 10.0376 12.2452 12.2452 12.4615 12.4615 13.7899 13.7899 15.3073 15.3073 k = 0.0000 0.0000 0.2611 ( 2156 PWs) bands (ev): -3.4880 -3.4880 -1.5906 -1.5906 4.0638 4.0638 4.3198 4.3198 4.9209 4.9209 6.2598 6.2598 6.4555 6.4555 7.8283 7.8283 8.8493 8.8493 9.7394 9.7394 9.9216 9.9216 12.2949 12.2949 12.5126 12.5126 13.8524 13.8524 15.2690 15.2691 k = 0.0000 0.0000 0.2736 ( 2162 PWs) bands (ev): -3.4518 -3.4518 -1.6589 -1.6589 4.0663 4.0663 4.3228 4.3228 4.9989 4.9989 6.2772 6.2772 6.4538 6.4538 7.8303 7.8303 8.8423 8.8423 9.7186 9.7186 9.8085 9.8085 12.3430 12.3430 12.5612 12.5612 13.9130 13.9130 15.2344 15.2344 k = 0.0000 0.0000 0.2860 ( 2162 PWs) bands (ev): -3.4162 -3.4162 -1.7237 -1.7237 4.0686 4.0686 4.3256 4.3256 5.0705 5.0705 6.2957 6.2957 6.4522 6.4522 7.8321 7.8321 8.8394 8.8394 9.6990 9.6990 9.6997 9.6997 12.3887 12.3887 12.6067 12.6067 13.9705 13.9705 15.2044 15.2044 k = 0.0000 0.0000 0.2985 ( 2162 PWs) bands (ev): -3.3817 -3.3817 -1.7842 -1.7842 4.0708 4.0708 4.3282 4.3282 5.1349 5.1349 6.3151 6.3151 6.4508 6.4508 7.8336 7.8336 8.8411 8.8411 9.5939 9.5939 9.6828 9.6828 12.4314 12.4314 12.6485 12.6485 14.0235 14.0235 15.1798 15.1798 k = 0.0000 0.0000 0.3109 ( 2162 PWs) bands (ev): -3.3490 -3.3490 -1.8396 -1.8396 4.0727 4.0727 4.3305 4.3305 5.1914 5.1914 6.3346 6.3346 6.4495 6.4495 7.8349 7.8349 8.8478 8.8478 9.4938 9.4938 9.6680 9.6680 12.4704 12.4704 12.6863 12.6863 14.0708 14.0708 15.1612 15.1612 k = 0.0000 0.0000 0.3233 ( 2186 PWs) bands (ev): -3.3190 -3.3190 -1.8890 -1.8890 4.0743 4.0743 4.3324 4.3324 5.2397 5.2397 6.3535 6.3535 6.4484 6.4484 7.8359 7.8359 8.8603 8.8603 9.3995 9.3995 9.6553 9.6553 12.5051 12.5051 12.7193 12.7193 14.1112 14.1112 15.1486 15.1486 k = 0.0000 0.0000 0.3358 ( 2186 PWs) bands (ev): -3.2925 -3.2925 -1.9315 -1.9315 4.0757 4.0757 4.3341 4.3341 5.2793 5.2793 6.3710 6.3710 6.4475 6.4475 7.8367 7.8367 8.8789 8.8789 9.3118 9.3118 9.6449 9.6449 12.5346 12.5346 12.7472 12.7472 14.1441 14.1441 15.1415 15.1415 k = 0.0000 0.0000 0.3482 ( 2192 PWs) bands (ev): -3.2705 -3.2705 -1.9660 -1.9660 4.0768 4.0768 4.3354 4.3354 5.3102 5.3102 6.3860 6.3860 6.4468 6.4468 7.8372 7.8372 8.9042 8.9042 9.2313 9.2313 9.6367 9.6367 12.5585 12.5585 12.7693 12.7693 14.1693 14.1693 15.1388 15.1388 k = 0.0000 0.0000 0.3606 ( 2192 PWs) bands (ev): -3.2540 -3.2540 -1.9915 -1.9915 4.0776 4.0776 4.3363 4.3363 5.3322 5.3322 6.3976 6.3976 6.4463 6.4463 7.8376 7.8376 8.9362 8.9362 9.1591 9.1591 9.6308 9.6308 12.5759 12.5759 12.7855 12.7855 14.1868 14.1868 15.1388 15.1388 k = 0.0000 0.0000 0.3731 ( 2192 PWs) bands (ev): -3.2437 -3.2437 -2.0072 -2.0072 4.0780 4.0780 4.3369 4.3369 5.3454 5.3454 6.4049 6.4049 6.4460 6.4460 7.8378 7.8378 8.9736 8.9736 9.0972 9.0972 9.6273 9.6273 12.5866 12.5866 12.7953 12.7953 14.1971 14.1971 15.1396 15.1396 k = 0.0000 0.0000 0.3855 ( 2192 PWs) bands (ev): -3.2402 -3.2402 -2.0125 -2.0125 4.0782 4.0782 4.3370 4.3370 5.3498 5.3498 6.4074 6.4074 6.4459 6.4459 7.8378 7.8378 9.0004 9.0004 9.0623 9.0623 9.6261 9.6261 12.5902 12.5902 12.7986 12.7986 14.2005 14.2005 15.1401 15.1401 k = 0.0000 0.0000 0.3855 ( 2192 PWs) bands (ev): -3.2402 -3.2402 -2.0125 -2.0125 4.0782 4.0782 4.3370 4.3370 5.3498 5.3498 6.4074 6.4074 6.4459 6.4459 7.8378 7.8378 9.0004 9.0004 9.0623 9.0623 9.6261 9.6261 12.5902 12.5902 12.7986 12.7986 14.2005 14.2005 15.1401 15.1401 k = 0.0109 0.0063 0.3855 ( 2192 PWs) bands (ev): -3.2389 -3.2389 -2.0121 -2.0121 4.0778 4.0778 4.3365 4.3365 5.3500 5.3500 6.4064 6.4064 6.4440 6.4440 7.8404 7.8404 8.9469 8.9469 9.1023 9.1023 9.6394 9.6394 12.5792 12.5792 12.7838 12.7838 14.2120 14.2120 15.1422 15.1422 k = 0.0217 0.0126 0.3855 ( 2192 PWs) bands (ev): -3.2349 -3.2349 -2.0108 -2.0108 4.0765 4.0765 4.3349 4.3349 5.3506 5.3506 6.4033 6.4033 6.4387 6.4387 7.8477 7.8477 8.8625 8.8625 9.1485 9.1485 9.6773 9.6773 12.5454 12.5454 12.7425 12.7425 14.2440 14.2440 15.1467 15.1467 k = 0.0326 0.0188 0.3855 ( 2182 PWs) bands (ev): -3.2282 -3.2282 -2.0087 -2.0087 4.0743 4.0743 4.3326 4.3326 5.3515 5.3515 6.3969 6.3969 6.4310 6.4310 7.8588 7.8588 8.7712 8.7712 9.1828 9.1828 9.7345 9.7345 12.4870 12.4870 12.6831 12.6831 14.2894 14.2894 15.1497 15.1497 k = 0.0435 0.0251 0.3855 ( 2178 PWs) bands (ev): -3.2189 -3.2189 -2.0058 -2.0058 4.0710 4.0710 4.3297 4.3297 5.3528 5.3528 6.3858 6.3858 6.4227 6.4227 7.8719 7.8719 8.6791 8.6791 9.2072 9.2072 9.8043 9.8043 12.4026 12.4026 12.6146 12.6146 14.3386 14.3386 15.1483 15.1483 k = 0.0543 0.0314 0.3855 ( 2182 PWs) bands (ev): -3.2070 -3.2070 -2.0020 -2.0020 4.0661 4.0661 4.3268 4.3268 5.3544 5.3544 6.3685 6.3685 6.4152 6.4152 7.8840 7.8840 8.5915 8.5915 9.2248 9.2248 9.8803 9.8803 12.2948 12.2948 12.5425 12.5425 14.3808 14.3808 15.1470 15.1470 k = 0.0652 0.0377 0.3855 ( 2174 PWs) bands (ev): -3.1925 -3.1925 -1.9975 -1.9975 4.0596 4.0596 4.3244 4.3244 5.3562 5.3562 6.3450 6.3450 6.4086 6.4086 7.8903 7.8903 8.5146 8.5146 9.2379 9.2379 9.9576 9.9576 12.1693 12.1693 12.4678 12.4678 14.4054 14.4054 15.1565 15.1565 k = 0.0761 0.0439 0.3855 ( 2178 PWs) bands (ev): -3.1754 -3.1754 -1.9921 -1.9921 4.0511 4.0511 4.3228 4.3228 5.3582 5.3582 6.3159 6.3159 6.4025 6.4025 7.8845 7.8845 8.4556 8.4556 9.2483 9.2483 10.0324 10.0324 12.0322 12.0322 12.3906 12.3906 14.4058 14.4058 15.1870 15.1870 k = 0.0870 0.0502 0.3855 ( 2170 PWs) bands (ev): -3.1557 -3.1557 -1.9860 -1.9860 4.0404 4.0404 4.3225 4.3225 5.3601 5.3601 6.2818 6.2818 6.3963 6.3963 7.8604 7.8604 8.4214 8.4214 9.2568 9.2568 10.1015 10.1015 11.8891 11.8891 12.3110 12.3110 14.3821 14.3821 15.2413 15.2413 k = 0.0978 0.0565 0.3855 ( 2160 PWs) bands (ev): -3.1335 -3.1335 -1.9792 -1.9792 4.0276 4.0276 4.3238 4.3238 5.3619 5.3619 6.2428 6.2428 6.3900 6.3900 7.8162 7.8162 8.4142 8.4142 9.2640 9.2640 10.1613 10.1613 11.7446 11.7446 12.2297 12.2297 14.3400 14.3400 15.3157 15.3157 k = 0.1087 0.0628 0.3855 ( 2164 PWs) bands (ev): -3.1089 -3.1089 -1.9717 -1.9717 4.0127 4.0127 4.3268 4.3268 5.3631 5.3631 6.1992 6.1992 6.3836 6.3836 7.7559 7.7559 8.4301 8.4301 9.2701 9.2701 10.2082 10.2082 11.6038 11.6038 12.1474 12.1474 14.2866 14.2866 15.4039 15.4039 k = 0.1196 0.0690 0.3855 ( 2162 PWs) bands (ev): -3.0818 -3.0818 -1.9635 -1.9635 3.9959 3.9959 4.3316 4.3316 5.3635 5.3635 6.1511 6.1511 6.3771 6.3771 7.6862 7.6862 8.4624 8.4624 9.2753 9.2753 10.2374 10.2374 11.4722 11.4722 12.0649 12.0649 14.2276 14.2276 15.5001 15.5001 k = 0.1304 0.0753 0.3855 ( 2166 PWs) bands (ev): -3.0523 -3.0523 -1.9546 -1.9546 3.9775 3.9775 4.3382 4.3382 5.3624 5.3624 6.0989 6.0989 6.3707 6.3707 7.6127 7.6127 8.5052 8.5052 9.2800 9.2800 10.2432 10.2432 11.3565 11.3565 11.9832 11.9832 14.1670 14.1670 15.5990 15.5990 k = 0.1413 0.0816 0.3855 ( 2170 PWs) bands (ev): -3.0205 -3.0205 -1.9452 -1.9452 3.9580 3.9580 4.3462 4.3462 5.3590 5.3590 6.0433 6.0433 6.3644 6.3644 7.5395 7.5395 8.5537 8.5537 9.2845 9.2845 10.2198 10.2198 11.2630 11.2630 11.9030 11.9030 14.1075 14.1075 15.6950 15.6950 k = 0.1522 0.0879 0.3855 ( 2170 PWs) bands (ev): -2.9865 -2.9865 -1.9351 -1.9351 3.9376 3.9376 4.3556 4.3556 5.3521 5.3521 5.9856 5.9856 6.3584 6.3584 7.4691 7.4691 8.6042 8.6042 9.2892 9.2892 10.1639 10.1639 11.1957 11.1957 11.8250 11.8250 14.0509 14.0509 15.7802 15.7802 k = 0.1630 0.0941 0.3855 ( 2174 PWs) bands (ev): -2.9503 -2.9503 -1.9246 -1.9246 3.9168 3.9168 4.3661 4.3661 5.3402 5.3402 5.9276 5.9276 6.3529 6.3529 7.4030 7.4030 8.6534 8.6534 9.2950 9.2950 10.0774 10.0774 11.1539 11.1539 11.7500 11.7500 13.9986 13.9986 15.8434 15.8434 k = 0.1739 0.1004 0.3855 ( 2170 PWs) bands (ev): -2.9120 -2.9120 -1.9135 -1.9135 3.8959 3.8959 4.3775 4.3775 5.3209 5.3209 5.8718 5.8718 6.3479 6.3479 7.3420 7.3420 8.6979 8.6979 9.3028 9.3028 9.9666 9.9666 11.1325 11.1325 11.6784 11.6784 13.9515 13.9515 15.8729 15.8729 k = 0.1848 0.1067 0.3855 ( 2170 PWs) bands (ev): -2.8717 -2.8717 -1.9019 -1.9019 3.8752 3.8752 4.3895 4.3895 5.2917 5.2917 5.8215 5.8215 6.3436 6.3436 7.2865 7.2865 8.7343 8.7343 9.3134 9.3134 9.8400 9.8400 11.1247 11.1247 11.6109 11.6109 13.9101 13.9101 15.8672 15.8672 k = 0.1957 0.1130 0.3855 ( 2170 PWs) bands (ev): -2.8295 -2.8295 -1.8900 -1.8900 3.8548 3.8548 4.4019 4.4019 5.2504 5.2504 5.7795 5.7795 6.3401 6.3401 7.2364 7.2364 8.7589 8.7589 9.3258 9.3258 9.7073 9.7073 11.1249 11.1249 11.5480 11.5480 13.8749 13.8749 15.8361 15.8361 k = 0.2065 0.1192 0.3855 ( 2162 PWs) bands (ev): -2.7855 -2.7855 -1.8776 -1.8776 3.8351 3.8351 4.4144 4.4144 5.1960 5.1960 5.7479 5.7479 6.3376 6.3376 7.1916 7.1916 8.7688 8.7688 9.3317 9.3317 9.5836 9.5836 11.1291 11.1291 11.4901 11.4901 13.8463 13.8463 15.7907 15.7907 k = 0.2174 0.1255 0.3855 ( 2166 PWs) bands (ev): -2.7399 -2.7399 -1.8649 -1.8649 3.8161 3.8161 4.4268 4.4268 5.1293 5.1293 5.7267 5.7267 6.3360 6.3360 7.1516 7.1516 8.7615 8.7615 9.2978 9.2978 9.5070 9.5070 11.1345 11.1345 11.4378 11.4378 13.8244 13.8244 15.7382 15.7382 k = 0.2283 0.1318 0.3855 ( 2162 PWs) bands (ev): -2.6928 -2.6928 -1.8519 -1.8519 3.7977 3.7977 4.4388 4.4388 5.0528 5.0528 5.7148 5.7148 6.3354 6.3354 7.1159 7.1159 8.7349 8.7349 9.2010 9.2010 9.5042 9.5042 11.1396 11.1396 11.3915 11.3915 13.8092 13.8092 15.6823 15.6823 k = 0.2391 0.1381 0.3855 ( 2166 PWs) bands (ev): -2.6444 -2.6444 -1.8386 -1.8386 3.7800 3.7800 4.4499 4.4499 4.9694 4.9694 5.7104 5.7104 6.3358 6.3358 7.0841 7.0841 8.6866 8.6866 9.0848 9.0848 9.5350 9.5350 11.1431 11.1431 11.3521 11.3521 13.8007 13.8007 15.6252 15.6252 k = 0.2500 0.1443 0.3855 ( 2162 PWs) bands (ev): -2.5949 -2.5949 -1.8249 -1.8249 3.7626 3.7626 4.4597 4.4597 4.8825 4.8825 5.7119 5.7119 6.3370 6.3370 7.0556 7.0556 8.6139 8.6139 8.9761 8.9761 9.5759 9.5759 11.1442 11.1442 11.3207 11.3207 13.7987 13.7987 15.5679 15.5679 k = 0.2609 0.1506 0.3855 ( 2162 PWs) bands (ev): -2.5444 -2.5444 -1.8110 -1.8110 3.7451 3.7451 4.4672 4.4672 4.7954 4.7954 5.7178 5.7178 6.3391 6.3391 7.0299 7.0299 8.5175 8.5175 8.8824 8.8824 9.6191 9.6191 11.1417 11.1417 11.2986 11.2986 13.8031 13.8031 15.5112 15.5112 k = 0.2717 0.1569 0.3855 ( 2160 PWs) bands (ev): -2.4932 -2.4932 -1.7968 -1.7968 3.7270 3.7270 4.4704 4.4704 4.7125 4.7125 5.7273 5.7273 6.3419 6.3419 7.0063 7.0063 8.4036 8.4036 8.8017 8.8017 9.6610 9.6610 11.1349 11.1349 11.2870 11.2870 13.8135 13.8135 15.4554 15.4554 k = 0.2826 0.1632 0.3855 ( 2172 PWs) bands (ev): -2.4416 -2.4416 -1.7823 -1.7823 3.7072 3.7072 4.4646 4.4646 4.6407 4.6407 5.7394 5.7394 6.3450 6.3450 6.9842 6.9842 8.2806 8.2806 8.7285 8.7285 9.6993 9.6993 11.1244 11.1244 11.2859 11.2859 13.8297 13.8297 15.4007 15.4007 k = 0.2935 0.1694 0.3855 ( 2176 PWs) bands (ev): -2.3898 -2.3898 -1.7675 -1.7675 3.6845 3.6845 4.4407 4.4407 4.5914 4.5914 5.7536 5.7536 6.3483 6.3483 6.9632 6.9632 8.1555 8.1555 8.6584 8.6584 9.7324 9.7324 11.1117 11.1117 11.2940 11.2940 13.8514 13.8514 15.3473 15.3473 k = 0.3043 0.1757 0.3855 ( 2180 PWs) bands (ev): -2.3383 -2.3383 -1.7522 -1.7522 3.6575 3.6575 4.3966 4.3966 4.5691 4.5691 5.7693 5.7693 6.3513 6.3513 6.9424 6.9424 8.0328 8.0328 8.5891 8.5891 9.7594 9.7594 11.0987 11.0987 11.3098 11.3098 13.8782 13.8782 15.2954 15.2954 k = 0.3152 0.1820 0.3855 ( 2172 PWs) bands (ev): -2.2873 -2.2873 -1.7365 -1.7365 3.6246 3.6246 4.3459 4.3459 4.5626 4.5626 5.7858 5.7858 6.3538 6.3538 6.9214 6.9214 7.9160 7.9160 8.5193 8.5193 9.7796 9.7796 11.0864 11.0864 11.3321 11.3321 13.9097 13.9097 15.2450 15.2450 k = 0.3261 0.1883 0.3855 ( 2170 PWs) bands (ev): -2.2373 -2.2373 -1.7203 -1.7203 3.5846 3.5846 4.3004 4.3004 4.5622 4.5622 5.8025 5.8025 6.3551 6.3551 6.8996 6.8996 7.8078 7.8078 8.4487 8.4487 9.7929 9.7929 11.0753 11.0753 11.3599 11.3599 13.9458 13.9458 15.1962 15.1962 k = 0.3370 0.1945 0.3855 ( 2170 PWs) bands (ev): -2.1887 -2.1887 -1.7034 -1.7034 3.5368 3.5368 4.2651 4.2651 4.5639 4.5639 5.8185 5.8185 6.3547 6.3547 6.8768 6.8768 7.7101 7.7101 8.3772 8.3772 9.7996 9.7996 11.0659 11.0659 11.3923 11.3923 13.9859 13.9859 15.1492 15.1492 k = 0.3478 0.2008 0.3855 ( 2174 PWs) bands (ev): -2.1421 -2.1421 -1.6856 -1.6856 3.4818 3.4818 4.2417 4.2417 4.5661 4.5661 5.8326 5.8326 6.3521 6.3521 6.8531 6.8531 7.6248 7.6248 8.3052 8.3052 9.8002 9.8002 11.0580 11.0580 11.4284 11.4284 14.0297 14.0297 15.1040 15.1040 k = 0.3587 0.2071 0.3855 ( 2174 PWs) bands (ev): -2.0979 -2.0979 -1.6670 -1.6670 3.4211 3.4211 4.2299 4.2299 4.5683 4.5683 5.8433 5.8433 6.3470 6.3470 6.8295 6.8295 7.5528 7.5528 8.2328 8.2328 9.7955 9.7955 11.0515 11.0515 11.4673 11.4673 14.0768 14.0768 15.0608 15.0608 k = 0.3696 0.2134 0.3855 ( 2178 PWs) bands (ev): -2.0567 -2.0567 -1.6473 -1.6473 3.3566 3.3566 4.2285 4.2285 4.5702 4.5702 5.8488 5.8488 6.3395 6.3395 6.8075 6.8075 7.4941 7.4941 8.1606 8.1606 9.7865 9.7865 11.0463 11.0463 11.5079 11.5079 14.1267 14.1267 15.0196 15.0196 k = 0.3804 0.2196 0.3855 ( 2178 PWs) bands (ev): -2.0189 -2.0189 -1.6266 -1.6266 3.2904 3.2904 4.2359 4.2359 4.5717 4.5717 5.8469 5.8469 6.3304 6.3304 6.7891 6.7891 7.4481 7.4481 8.0888 8.0888 9.7740 9.7740 11.0422 11.0422 11.5493 11.5493 14.1791 14.1791 14.9805 14.9805 k = 0.3913 0.2259 0.3855 ( 2176 PWs) bands (ev): -1.9849 -1.9849 -1.6049 -1.6049 3.2245 3.2245 4.2506 4.2506 4.5728 4.5728 5.8358 5.8358 6.3214 6.3214 6.7760 6.7760 7.4132 7.4132 8.0180 8.0180 9.7591 9.7591 11.0391 11.0391 11.5904 11.5904 14.2331 14.2331 14.9438 14.9438 k = 0.4022 0.2322 0.3855 ( 2176 PWs) bands (ev): -1.9548 -1.9548 -1.5826 -1.5826 3.1604 3.1604 4.2711 4.2711 4.5735 4.5735 5.8142 5.8142 6.3142 6.3142 6.7692 6.7692 7.3875 7.3875 7.9487 7.9487 9.7426 9.7426 11.0367 11.0367 11.6304 11.6304 14.2882 14.2883 14.9094 14.9094 k = 0.4130 0.2385 0.3855 ( 2174 PWs) bands (ev): -1.9288 -1.9288 -1.5600 -1.5600 3.0997 3.0997 4.2961 4.2961 4.5737 4.5737 5.7824 5.7824 6.3104 6.3104 6.7687 6.7687 7.3694 7.3694 7.8816 7.8816 9.7255 9.7255 11.0350 11.0350 11.6684 11.6684 14.3437 14.3437 14.8774 14.8774 k = 0.4239 0.2447 0.3855 ( 2182 PWs) bands (ev): -1.9067 -1.9067 -1.5378 -1.5378 3.0434 3.0434 4.3244 4.3244 4.5736 4.5736 5.7424 5.7424 6.3100 6.3100 6.7740 6.7740 7.3570 7.3570 7.8174 7.8174 9.7085 9.7085 11.0338 11.0338 11.7036 11.7036 14.3985 14.3985 14.8479 14.8479 k = 0.4348 0.2510 0.3855 ( 2172 PWs) bands (ev): -1.8883 -1.8883 -1.5166 -1.5166 2.9927 2.9927 4.3545 4.3545 4.5732 4.5732 5.6972 5.6972 6.3125 6.3125 6.7839 6.7839 7.3489 7.3489 7.7569 7.7569 9.6924 9.6924 11.0329 11.0329 11.7355 11.7355 14.4516 14.4516 14.8209 14.8209 k = 0.4457 0.2573 0.3855 ( 2172 PWs) bands (ev): -1.8733 -1.8733 -1.4971 -1.4971 2.9483 2.9483 4.3850 4.3850 4.5725 4.5725 5.6505 5.6505 6.3166 6.3166 6.7972 6.7972 7.3440 7.3440 7.7013 7.7013 9.6776 9.6776 11.0324 11.0324 11.7634 11.7634 14.5021 14.5021 14.7961 14.7961 k = 0.4565 0.2636 0.3855 ( 2160 PWs) bands (ev): -1.8615 -1.8615 -1.4800 -1.4800 2.9110 2.9110 4.4143 4.4143 4.5715 4.5715 5.6058 5.6058 6.3214 6.3214 6.8122 6.8122 7.3415 7.3415 7.6519 7.6519 9.6648 9.6648 11.0320 11.0320 11.7868 11.7868 14.5488 14.5488 14.7733 14.7733 k = 0.4674 0.2698 0.3855 ( 2162 PWs) bands (ev): -1.8526 -1.8526 -1.4661 -1.4661 2.8814 2.8814 4.4406 4.4406 4.5701 4.5701 5.5665 5.5665 6.3258 6.3258 6.8270 6.8270 7.3404 7.3404 7.6104 7.6104 9.6544 9.6544 11.0318 11.0318 11.8055 11.8055 14.5908 14.5908 14.7520 14.7520 k = 0.4783 0.2761 0.3855 ( 2156 PWs) bands (ev): -1.8465 -1.8465 -1.4557 -1.4557 2.8599 2.8599 4.4619 4.4619 4.5686 4.5686 5.5358 5.5358 6.3294 6.3294 6.8397 6.8397 7.3403 7.3403 7.5785 7.5785 9.6468 9.6468 11.0317 11.0317 11.8190 11.8190 14.6277 14.6277 14.7312 14.7312 k = 0.4891 0.2824 0.3855 ( 2160 PWs) bands (ev): -1.8428 -1.8428 -1.4493 -1.4493 2.8468 2.8468 4.4759 4.4759 4.5673 4.5673 5.5162 5.5162 6.3317 6.3317 6.8482 6.8482 7.3405 7.3405 7.5583 7.5583 9.6421 9.6421 11.0316 11.0316 11.8272 11.8272 14.6593 14.6593 14.7097 14.7097 k = 0.5000 0.2887 0.3855 ( 2160 PWs) bands (ev): -1.8416 -1.8416 -1.4472 -1.4472 2.8425 2.8425 4.4809 4.4809 4.5668 4.5668 5.5095 5.5095 6.3325 6.3325 6.8513 6.8513 7.3407 7.3407 7.5514 7.5514 9.6405 9.6405 11.0316 11.0316 11.8300 11.8300 14.6857 14.6857 14.6868 14.6868 k = 0.5000 0.2887 0.3855 ( 2160 PWs) bands (ev): -1.8416 -1.8416 -1.4472 -1.4472 2.8425 2.8425 4.4809 4.4809 4.5668 4.5668 5.5095 5.5095 6.3325 6.3325 6.8513 6.8513 7.3407 7.3407 7.5514 7.5514 9.6405 9.6405 11.0316 11.0316 11.8300 11.8300 14.6857 14.6857 14.6868 14.6868 k = 0.4938 0.2994 0.3855 ( 2160 PWs) bands (ev): -1.8409 -1.8409 -1.4472 -1.4472 2.8441 2.8441 4.4685 4.4685 4.5802 4.5802 5.5091 5.5091 6.3304 6.3304 6.8504 6.8504 7.3274 7.3274 7.5612 7.5612 9.6256 9.6256 11.0446 11.0446 11.8370 11.8370 14.6825 14.6825 14.6973 14.6973 k = 0.4877 0.3101 0.3855 ( 2164 PWs) bands (ev): -1.8386 -1.8386 -1.4475 -1.4475 2.8492 2.8492 4.4426 4.4426 4.6093 4.6093 5.5080 5.5080 6.3241 6.3241 6.8478 6.8478 7.2937 7.2937 7.5848 7.5848 9.5829 9.5829 11.0818 11.0818 11.8580 11.8580 14.6843 14.6843 14.7175 14.7175 k = 0.4815 0.3208 0.3855 ( 2164 PWs) bands (ev): -1.8348 -1.8348 -1.4479 -1.4479 2.8575 2.8575 4.4133 4.4133 4.6438 4.6438 5.5060 5.5060 6.3134 6.3134 6.8431 6.8431 7.2494 7.2494 7.6135 7.6135 9.5166 9.5166 11.1388 11.1388 11.8922 11.8922 14.6906 14.6906 14.7481 14.7481 k = 0.4753 0.3314 0.3855 ( 2160 PWs) bands (ev): -1.8296 -1.8296 -1.4485 -1.4485 2.8692 2.8692 4.3835 4.3835 4.6808 4.6808 5.5031 5.5031 6.2977 6.2977 6.8361 6.8361 7.2009 7.2009 7.6424 7.6424 9.4322 9.4322 11.2104 11.2104 11.9387 11.9387 14.7010 14.7010 14.7895 14.7895 k = 0.4691 0.3421 0.3855 ( 2164 PWs) bands (ev): -1.8229 -1.8229 -1.4493 -1.4493 2.8842 2.8842 4.3542 4.3542 4.7191 4.7191 5.4989 5.4989 6.2767 6.2767 6.8264 6.8264 7.1525 7.1525 7.6692 7.6692 9.3346 9.3346 11.2918 11.2918 11.9960 11.9960 14.7154 14.7154 14.8419 14.8419 k = 0.4630 0.3528 0.3855 ( 2164 PWs) bands (ev): -1.8148 -1.8148 -1.4503 -1.4503 2.9026 2.9026 4.3258 4.3258 4.7581 4.7581 5.4932 5.4932 6.2499 6.2499 6.8134 6.8134 7.1074 7.1074 7.6931 7.6931 9.2280 9.2280 11.3791 11.3791 12.0626 12.0626 14.7344 14.7344 14.9052 14.9052 k = 0.4568 0.3635 0.3855 ( 2164 PWs) bands (ev): -1.8054 -1.8054 -1.4514 -1.4514 2.9242 2.9242 4.2984 4.2984 4.7974 4.7974 5.4857 5.4857 6.2172 6.2172 6.7970 6.7970 7.0680 7.0680 7.7138 7.7138 9.1156 9.1156 11.4697 11.4697 12.1364 12.1364 14.7583 14.7583 14.9791 14.9791 k = 0.4506 0.3742 0.3855 ( 2160 PWs) bands (ev): -1.7948 -1.7948 -1.4527 -1.4527 2.9492 2.9492 4.2721 4.2721 4.8364 4.8364 5.4759 5.4759 6.1789 6.1789 6.7775 6.7775 7.0353 7.0353 7.7312 7.7312 8.9997 8.9997 11.5614 11.5614 12.2153 12.2153 14.7879 14.7879 15.0632 15.0632 k = 0.4444 0.3849 0.3855 ( 2166 PWs) bands (ev): -1.7829 -1.7829 -1.4542 -1.4542 2.9774 2.9774 4.2470 4.2470 4.8742 4.8742 5.4634 5.4634 6.1360 6.1360 6.7558 6.7558 7.0094 7.0094 7.7456 7.7456 8.8823 8.8823 11.6530 11.6530 12.2972 12.2972 14.8239 14.8239 15.1569 15.1569 k = 0.4383 0.3956 0.3855 ( 2160 PWs) bands (ev): -1.7699 -1.7699 -1.4558 -1.4558 3.0089 3.0089 4.2232 4.2232 4.9096 4.9096 5.4481 5.4481 6.0903 6.0903 6.7331 6.7331 6.9893 6.9893 7.7570 7.7570 8.7651 8.7651 11.7435 11.7435 12.3799 12.3799 14.8669 14.8669 15.2597 15.2597 k = 0.4321 0.4063 0.3855 ( 2156 PWs) bands (ev): -1.7559 -1.7559 -1.4576 -1.4576 3.0437 3.0437 4.2005 4.2005 4.9408 4.9408 5.4304 5.4304 6.0444 6.0444 6.7106 6.7106 6.9734 6.9734 7.7656 7.7656 8.6494 8.6494 11.8322 11.8322 12.4611 12.4611 14.9179 14.9179 15.3706 15.3706 k = 0.4259 0.4170 0.3855 ( 2156 PWs) bands (ev): -1.7411 -1.7411 -1.4596 -1.4596 3.0816 3.0816 4.1791 4.1791 4.9644 4.9644 5.4121 5.4121 6.0008 6.0008 6.6885 6.6885 6.9604 6.9604 7.7717 7.7717 8.5365 8.5365 11.9187 11.9187 12.5390 12.5390 14.9773 14.9773 15.4889 15.4889 k = 0.4198 0.4277 0.3855 ( 2160 PWs) bands (ev): -1.7254 -1.7254 -1.4617 -1.4617 3.1227 3.1227 4.1588 4.1588 4.9758 4.9758 5.3969 5.3969 5.9618 5.9618 6.6671 6.6671 6.9491 6.9491 7.7755 7.7755 8.4276 8.4276 12.0026 12.0026 12.6119 12.6119 15.0457 15.0457 15.6134 15.6134 k = 0.4136 0.4384 0.3855 ( 2164 PWs) bands (ev): -1.7092 -1.7092 -1.4640 -1.4640 3.1670 3.1670 4.1398 4.1398 4.9696 4.9696 5.3902 5.3902 5.9290 5.9290 6.6459 6.6459 6.9386 6.9386 7.7769 7.7769 8.3240 8.3240 12.0836 12.0836 12.6785 12.6785 15.1232 15.1232 15.7429 15.7429 k = 0.4074 0.4491 0.3855 ( 2164 PWs) bands (ev): -1.6925 -1.6925 -1.4665 -1.4665 3.2143 3.2143 4.1219 4.1219 4.9423 4.9423 5.3959 5.3959 5.9029 5.9029 6.6244 6.6244 6.9282 6.9282 7.7760 7.7760 8.2268 8.2268 12.1615 12.1615 12.7377 12.7377 15.2096 15.2096 15.8761 15.8761 k = 0.4012 0.4597 0.3855 ( 2176 PWs) bands (ev): -1.6755 -1.6755 -1.4691 -1.4691 3.2647 3.2647 4.1051 4.1051 4.8947 4.8947 5.4145 5.4145 5.8835 5.8835 6.6020 6.6020 6.9174 6.9174 7.7729 7.7729 8.1374 8.1374 12.2360 12.2360 12.7890 12.7890 15.3043 15.3043 16.0114 16.0114 k = 0.3951 0.4704 0.3855 ( 2176 PWs) bands (ev): -1.6584 -1.6584 -1.4718 -1.4718 3.3181 3.3181 4.0894 4.0894 4.8311 4.8311 5.4431 5.4431 5.8703 5.8703 6.5779 6.5779 6.9058 6.9058 7.7673 7.7673 8.0573 8.0573 12.3068 12.3068 12.8322 12.8322 15.4062 15.4062 16.1472 16.1472 k = 0.3889 0.4811 0.3855 ( 2172 PWs) bands (ev): -1.6414 -1.6414 -1.4747 -1.4747 3.3743 3.3743 4.0747 4.0747 4.7565 4.7565 5.4781 5.4781 5.8625 5.8625 6.5515 6.5515 6.8933 6.8933 7.7591 7.7591 7.9876 7.9876 12.3736 12.3736 12.8676 12.8676 15.5139 15.5139 16.2816 16.2816 k = 0.3827 0.4918 0.3855 ( 2176 PWs) bands (ev): -1.6248 -1.6248 -1.4776 -1.4776 3.4334 3.4334 4.0609 4.0609 4.6748 4.6748 5.5165 5.5165 5.8600 5.8600 6.5220 6.5220 6.8799 6.8799 7.7480 7.7480 7.9297 7.9297 12.4361 12.4361 12.8957 12.8957 15.6254 15.6254 16.4126 16.4126 k = 0.3765 0.5025 0.3855 ( 2170 PWs) bands (ev): -1.6088 -1.6088 -1.4805 -1.4805 3.4953 3.4953 4.0481 4.0481 4.5891 4.5891 5.5557 5.5557 5.8627 5.8627 6.4890 6.4890 6.8660 6.8660 7.7342 7.7342 7.8840 7.8840 12.4937 12.4937 12.9172 12.9172 15.7386 15.7386 16.5380 16.5380 k = 0.3704 0.5132 0.3855 ( 2178 PWs) bands (ev): -1.5937 -1.5937 -1.4835 -1.4835 3.5596 3.5596 4.0360 4.0360 4.5019 4.5019 5.5932 5.5932 5.8708 5.8708 6.4524 6.4524 6.8521 6.8521 7.7186 7.7186 7.8496 7.8496 12.5458 12.5458 12.9330 12.9330 15.8506 15.8506 16.6549 16.6549 k = 0.3642 0.5239 0.3855 ( 2170 PWs) bands (ev): -1.5799 -1.5799 -1.4862 -1.4862 3.6264 3.6264 4.0247 4.0247 4.4148 4.4148 5.6268 5.6268 5.8850 5.8850 6.4126 6.4126 6.8387 6.8387 7.7035 7.7035 7.8243 7.8243 12.5917 12.5917 12.9441 12.9441 15.9581 15.9581 16.7597 16.7597 k = 0.3580 0.5346 0.3855 ( 2170 PWs) bands (ev): -1.5679 -1.5679 -1.4887 -1.4887 3.6952 3.6952 4.0139 4.0139 4.3294 4.3294 5.6545 5.6545 5.9055 5.9055 6.3706 6.3706 6.8267 6.8267 7.6911 7.6911 7.8054 7.8054 12.6306 12.6306 12.9518 12.9518 16.0570 16.0570 16.8469 16.8469 k = 0.3519 0.5453 0.3855 ( 2166 PWs) bands (ev): -1.5580 -1.5580 -1.4907 -1.4907 3.7656 3.7656 4.0034 4.0034 4.2474 4.2474 5.6754 5.6754 5.9310 5.9310 6.3285 6.3285 6.8165 6.8165 7.6827 7.6827 7.7909 7.7909 12.6614 12.6614 12.9570 12.9570 16.1423 16.1423 16.9092 16.9092 k = 0.3457 0.5560 0.3855 ( 2174 PWs) bands (ev): -1.5508 -1.5508 -1.4919 -1.4919 3.8365 3.8365 3.9929 3.9929 4.1708 4.1708 5.6893 5.6893 5.9581 5.9581 6.2899 6.2899 6.8086 6.8086 7.6783 7.6783 7.7798 7.7798 12.6836 12.6836 12.9607 12.9607 16.2083 16.2083 16.9429 16.9429 k = 0.3395 0.5667 0.3855 ( 2178 PWs) bands (ev): -1.5465 -1.5465 -1.4924 -1.4924 3.9037 3.9037 3.9816 3.9816 4.1049 4.1049 5.6971 5.6971 5.9804 5.9804 6.2610 6.2610 6.8035 6.8035 7.6772 7.6772 7.7722 7.7722 12.6966 12.6966 12.9631 12.9631 16.2496 16.2496 16.9559 16.9559 k = 0.3333 0.5774 0.3855 ( 2178 PWs) bands (ev): -1.5452 -1.5452 -1.4924 -1.4924 3.9434 3.9434 3.9719 3.9719 4.0716 4.0716 5.6997 5.6997 5.9893 5.9893 6.2498 6.2498 6.8017 6.8017 7.6773 7.6773 7.7693 7.7693 12.7008 12.7008 12.9641 12.9641 16.2632 16.2632 16.9595 16.9595 k = 0.3333 0.5774 0.3855 ( 2178 PWs) bands (ev): -1.5452 -1.5452 -1.4924 -1.4924 3.9434 3.9434 3.9719 3.9719 4.0716 4.0716 5.6997 5.6997 5.9893 5.9893 6.2498 6.2498 6.8017 6.8017 7.6773 7.6773 7.7693 7.7693 12.7008 12.7008 12.9641 12.9641 16.2632 16.2632 16.9595 16.9595 k = 0.3270 0.5665 0.3855 ( 2178 PWs) bands (ev): -1.5464 -1.5464 -1.4926 -1.4926 3.9113 3.9113 3.9706 3.9706 4.1086 4.1086 5.6971 5.6971 5.9802 5.9802 6.2613 6.2613 6.8038 6.8038 7.6764 7.6764 7.7729 7.7729 12.6968 12.6968 12.9627 12.9627 16.2504 16.2504 16.9537 16.9537 k = 0.3208 0.5556 0.3855 ( 2178 PWs) bands (ev): -1.5495 -1.5495 -1.4940 -1.4940 3.8593 3.8593 3.9621 3.9621 4.1796 4.1796 5.6894 5.6894 5.9578 5.9578 6.2909 6.2909 6.8106 6.8106 7.6728 7.6728 7.7841 7.7841 12.6857 12.6857 12.9575 12.9575 16.2165 16.2165 16.9304 16.9304 k = 0.3145 0.5447 0.3855 ( 2170 PWs) bands (ev): -1.5542 -1.5542 -1.4972 -1.4972 3.8075 3.8075 3.9528 3.9528 4.2581 4.2581 5.6761 5.6761 5.9310 5.9310 6.3300 6.3300 6.8229 6.8229 7.6667 7.6667 7.8026 7.8026 12.6686 12.6686 12.9471 12.9471 16.1678 16.1678 16.8871 16.8871 k = 0.3082 0.5338 0.3855 ( 2166 PWs) bands (ev): -1.5602 -1.5602 -1.5028 -1.5028 3.7604 3.7604 3.9433 3.9433 4.3388 4.3388 5.6573 5.6573 5.9063 5.9063 6.3721 6.3721 6.8419 6.8419 7.6588 7.6588 7.8271 7.8271 12.6466 12.6466 12.9306 12.9306 16.1098 16.1098 16.8293 16.8293 k = 0.3019 0.5229 0.3855 ( 2166 PWs) bands (ev): -1.5673 -1.5673 -1.5109 -1.5109 3.7194 3.7194 3.9336 3.9336 4.4197 4.4197 5.6335 5.6335 5.8865 5.8865 6.4133 6.4133 6.8687 6.8687 7.6504 7.6504 7.8565 7.8565 12.6205 12.6205 12.9070 12.9070 16.0463 16.0463 16.7635 16.7635 k = 0.2956 0.5120 0.3855 ( 2170 PWs) bands (ev): -1.5756 -1.5756 -1.5217 -1.5217 3.6853 3.6853 3.9235 3.9235 4.4996 4.4996 5.6063 5.6063 5.8728 5.8728 6.4512 6.4512 6.9040 6.9040 7.6420 7.6420 7.8900 7.8900 12.5906 12.5906 12.8762 12.8762 15.9797 15.9797 16.6938 16.6938 k = 0.2893 0.5011 0.3855 ( 2170 PWs) bands (ev): -1.5856 -1.5856 -1.5348 -1.5348 3.6584 3.6584 3.9130 3.9130 4.5774 4.5774 5.5776 5.5776 5.8650 5.8650 6.4845 6.4845 6.9483 6.9483 7.6346 7.6346 7.9270 7.9270 12.5572 12.5572 12.8383 12.8383 15.9119 15.9119 16.6222 16.6222 k = 0.2830 0.4902 0.3855 ( 2170 PWs) bands (ev): -1.5979 -1.5979 -1.5496 -1.5496 3.6389 3.6389 3.9021 3.9021 4.6516 4.6516 5.5493 5.5493 5.8625 5.8625 6.5132 6.5132 7.0010 7.0010 7.6286 7.6286 7.9671 7.9671 12.5199 12.5199 12.7938 12.7938 15.8439 15.8439 16.5496 16.5496 k = 0.2767 0.4793 0.3855 ( 2166 PWs) bands (ev): -1.6139 -1.6139 -1.5648 -1.5648 3.6269 3.6269 3.8907 3.8907 4.7211 4.7211 5.5232 5.5232 5.8653 5.8653 6.5378 6.5378 7.0611 7.0611 7.6248 7.6248 8.0100 8.0100 12.4782 12.4782 12.7440 12.7440 15.7765 15.7765 16.4766 16.4766 k = 0.2704 0.4684 0.3855 ( 2166 PWs) bands (ev): -1.6348 -1.6348 -1.5791 -1.5791 3.6224 3.6224 3.8790 3.8790 4.7844 4.7844 5.5002 5.5002 5.8734 5.8734 6.5592 6.5592 7.1273 7.1273 7.6240 7.6240 8.0555 8.0555 12.4308 12.4308 12.6906 12.6906 15.7101 15.7101 16.4034 16.4034 k = 0.2642 0.4575 0.3855 ( 2166 PWs) bands (ev): -1.6610 -1.6610 -1.5920 -1.5920 3.6252 3.6252 3.8669 3.8669 4.8401 4.8401 5.4810 5.4810 5.8870 5.8870 6.5785 6.5785 7.1980 7.1980 7.6272 7.6272 8.1034 8.1034 12.3763 12.3763 12.6359 12.6359 15.6452 15.6452 16.3302 16.3302 k = 0.2579 0.4466 0.3855 ( 2164 PWs) bands (ev): -1.6920 -1.6920 -1.6039 -1.6039 3.6353 3.6353 3.8546 3.8546 4.8872 4.8872 5.4661 5.4661 5.9062 5.9062 6.5965 6.5965 7.2715 7.2715 7.6358 7.6358 8.1536 8.1536 12.3130 12.3130 12.5822 12.5822 15.5820 15.5820 16.2574 16.2574 k = 0.2516 0.4357 0.3855 ( 2168 PWs) bands (ev): -1.7271 -1.7271 -1.6153 -1.6153 3.6522 3.6522 3.8423 3.8423 4.9250 4.9250 5.4553 5.4553 5.9309 5.9309 6.6142 6.6142 7.3460 7.3460 7.6516 7.6516 8.2060 8.2060 12.2399 12.2399 12.5313 12.5313 15.5205 15.5205 16.1852 16.1852 k = 0.2453 0.4248 0.3855 ( 2172 PWs) bands (ev): -1.7657 -1.7657 -1.6265 -1.6265 3.6756 3.6756 3.8302 3.8302 4.9539 4.9539 5.4481 5.4481 5.9605 5.9605 6.6320 6.6320 7.4190 7.4190 7.6773 7.6773 8.2605 8.2605 12.1570 12.1570 12.4840 12.4840 15.4611 15.4611 16.1141 16.1141 k = 0.2390 0.4139 0.3855 ( 2172 PWs) bands (ev): -1.8075 -1.8075 -1.6377 -1.6377 3.7049 3.7049 3.8188 3.8188 4.9746 4.9746 5.4438 5.4438 5.9937 5.9937 6.6506 6.6506 7.4878 7.4878 7.7159 7.7159 8.3173 8.3173 12.0653 12.0653 12.4401 12.4401 15.4036 15.4036 16.0443 16.0443 k = 0.2327 0.4031 0.3855 ( 2176 PWs) bands (ev): -1.8521 -1.8521 -1.6489 -1.6489 3.7385 3.7385 3.8094 3.8094 4.9885 4.9885 5.4418 5.4418 6.0289 6.0289 6.6703 6.6703 7.5505 7.5505 7.7698 7.7698 8.3762 8.3762 11.9661 11.9661 12.3990 12.3990 15.3481 15.3481 15.9764 15.9764 k = 0.2264 0.3922 0.3855 ( 2178 PWs) bands (ev): -1.8990 -1.8990 -1.6604 -1.6604 3.7691 3.7691 3.8090 3.8090 4.9970 4.9970 5.4415 5.4415 6.0642 6.0642 6.6912 6.6912 7.6081 7.6081 7.8384 7.8384 8.4375 8.4375 11.8609 11.8609 12.3601 12.3601 15.2947 15.2947 15.9106 15.9106 k = 0.2201 0.3813 0.3855 ( 2176 PWs) bands (ev): -1.9479 -1.9479 -1.6721 -1.6721 3.7752 3.7752 3.8387 3.8387 5.0017 5.0017 5.4425 5.4425 6.0981 6.0981 6.7134 6.7134 7.6641 7.6641 7.9184 7.9184 8.5012 8.5012 11.7509 11.7509 12.3226 12.3226 15.2434 15.2434 15.8473 15.8473 k = 0.2138 0.3704 0.3855 ( 2172 PWs) bands (ev): -1.9986 -1.9986 -1.6841 -1.6841 3.7693 3.7693 3.8854 3.8854 5.0038 5.0038 5.4446 5.4446 6.1291 6.1291 6.7367 6.7367 7.7222 7.7222 8.0062 8.0062 8.5676 8.5676 11.6374 11.6374 12.2863 12.2863 15.1940 15.1940 15.7867 15.7867 k = 0.2075 0.3595 0.3855 ( 2172 PWs) bands (ev): -2.0507 -2.0507 -1.6962 -1.6962 3.7625 3.7625 3.9375 3.9375 5.0046 5.0046 5.4478 5.4478 6.1564 6.1564 6.7608 6.7608 7.7846 7.7846 8.0995 8.0995 8.6370 8.6370 11.5212 11.5212 12.2506 12.2506 15.1468 15.1468 15.7291 15.7291 k = 0.2013 0.3486 0.3855 ( 2168 PWs) bands (ev): -2.1039 -2.1039 -1.7086 -1.7086 3.7565 3.7565 3.9924 3.9924 5.0052 5.0052 5.4520 5.4520 6.1796 6.1796 6.7853 6.7853 7.8519 7.8519 8.1967 8.1967 8.7096 8.7096 11.4033 11.4033 12.2154 12.2154 15.1015 15.1015 15.6745 15.6745 k = 0.1950 0.3377 0.3855 ( 2172 PWs) bands (ev): -2.1580 -2.1580 -1.7212 -1.7212 3.7520 3.7520 4.0488 4.0488 5.0066 5.0066 5.4573 5.4573 6.1989 6.1989 6.8100 6.8100 7.9238 7.9238 8.2972 8.2972 8.7859 8.7859 11.2845 11.2845 12.1804 12.1804 15.0583 15.0583 15.6233 15.6233 k = 0.1887 0.3268 0.3855 ( 2176 PWs) bands (ev): -2.2125 -2.2125 -1.7340 -1.7340 3.7490 3.7490 4.1052 4.1052 5.0100 5.0100 5.4637 5.4637 6.2145 6.2145 6.8347 6.8347 7.9989 7.9989 8.4008 8.4008 8.8661 8.8661 11.1658 11.1658 12.1455 12.1455 15.0171 15.0171 15.5753 15.5753 k = 0.1824 0.3159 0.3855 ( 2164 PWs) bands (ev): -2.2674 -2.2674 -1.7470 -1.7470 3.7478 3.7478 4.1601 4.1601 5.0167 5.0167 5.4713 5.4713 6.2271 6.2271 6.8593 6.8593 8.0754 8.0754 8.5076 8.5076 8.9502 8.9502 11.0480 11.0480 12.1105 12.1105 14.9778 14.9778 15.5306 15.5306 k = 0.1761 0.3050 0.3855 ( 2170 PWs) bands (ev): -2.3223 -2.3223 -1.7601 -1.7601 3.7485 3.7485 4.2118 4.2118 5.0277 5.0277 5.4801 5.4801 6.2373 6.2373 6.8841 6.8841 8.1512 8.1512 8.6182 8.6182 9.0383 9.0383 10.9321 10.9321 12.0753 12.0753 14.9406 14.9406 15.4891 15.4891 k = 0.1698 0.2941 0.3855 ( 2174 PWs) bands (ev): -2.3769 -2.3769 -1.7733 -1.7733 3.7511 3.7511 4.2587 4.2587 5.0444 5.0444 5.4902 5.4902 6.2457 6.2457 6.9092 6.9092 8.2242 8.2242 8.7327 8.7327 9.1298 9.1298 10.8195 10.8195 12.0401 12.0401 14.9053 14.9053 15.4507 15.4507 k = 0.1635 0.2832 0.3855 ( 2174 PWs) bands (ev): -2.4311 -2.4311 -1.7865 -1.7865 3.7558 3.7558 4.2992 4.2992 5.0673 5.0673 5.5020 5.5020 6.2528 6.2528 6.9351 6.9351 8.2926 8.2926 8.8515 8.8515 9.2236 9.2236 10.7118 10.7118 12.0047 12.0047 14.8721 14.8721 15.4151 15.4151 k = 0.1572 0.2723 0.3855 ( 2170 PWs) bands (ev): -2.4847 -2.4847 -1.7998 -1.7998 3.7624 3.7624 4.3323 4.3323 5.0968 5.0968 5.5158 5.5158 6.2592 6.2592 6.9622 6.9622 8.3550 8.3550 8.9742 8.9742 9.3181 9.3181 10.6112 10.6112 11.9692 11.9692 14.8409 14.8409 15.3819 15.3819 k = 0.1509 0.2614 0.3855 ( 2166 PWs) bands (ev): -2.5375 -2.5375 -1.8131 -1.8131 3.7710 3.7710 4.3576 4.3576 5.1320 5.1320 5.5324 5.5324 6.2652 6.2652 6.9909 6.9909 8.4105 8.4105 9.1001 9.1001 9.4106 9.4106 10.5211 10.5211 11.9340 11.9340 14.8117 14.8117 15.3508 15.3508 k = 0.1447 0.2505 0.3855 ( 2166 PWs) bands (ev): -2.5892 -2.5892 -1.8263 -1.8263 3.7815 3.7815 4.3752 4.3752 5.1711 5.1711 5.5528 5.5528 6.2713 6.2713 7.0217 7.0217 8.4586 8.4586 9.2274 9.2274 9.4967 9.4967 10.4468 10.4468 11.8993 11.8993 14.7846 14.7846 15.3213 15.3213 k = 0.1384 0.2397 0.3855 ( 2164 PWs) bands (ev): -2.6397 -2.6397 -1.8394 -1.8394 3.7939 3.7939 4.3860 4.3860 5.2113 5.2113 5.5784 5.5784 6.2776 6.2776 7.0551 7.0551 8.4989 8.4989 9.3529 9.3529 9.5711 9.5711 10.3960 10.3960 11.8656 11.8656 14.7596 14.7596 15.2930 15.2930 k = 0.1321 0.2288 0.3855 ( 2168 PWs) bands (ev): -2.6889 -2.6889 -1.8524 -1.8524 3.8080 3.8080 4.3911 4.3911 5.2495 5.2495 5.6107 5.6107 6.2844 6.2844 7.0916 7.0916 8.5313 8.5313 9.4685 9.4685 9.6314 9.6314 10.3778 10.3778 11.8337 11.8337 14.7367 14.7367 15.2652 15.2652 k = 0.1258 0.2179 0.3855 ( 2164 PWs) bands (ev): -2.7367 -2.7367 -1.8652 -1.8652 3.8236 3.8236 4.3916 4.3916 5.2829 5.2829 5.6507 5.6507 6.2917 6.2917 7.1318 7.1318 8.5555 8.5555 9.5476 9.5476 9.6959 9.6959 10.3991 10.3991 11.8047 11.8047 14.7159 14.7159 15.2376 15.2376 k = 0.1195 0.2070 0.3855 ( 2160 PWs) bands (ev): -2.7828 -2.7828 -1.8777 -1.8777 3.8406 3.8406 4.3887 4.3887 5.3099 5.3099 5.6985 5.6985 6.2996 6.2996 7.1761 7.1761 8.5712 8.5712 9.5640 9.5640 9.7909 9.7909 10.4580 10.4580 11.7801 11.7801 14.6973 14.6973 15.2098 15.2098 k = 0.1132 0.1961 0.3855 ( 2156 PWs) bands (ev): -2.8272 -2.8272 -1.8899 -1.8899 3.8589 3.8589 4.3833 4.3833 5.3303 5.3303 5.7527 5.7527 6.3080 6.3080 7.2250 7.2250 8.5782 8.5782 9.5422 9.5422 9.8980 9.8980 10.5461 10.5461 11.7617 11.7617 14.6808 14.6808 15.1818 15.1818 k = 0.1069 0.1852 0.3855 ( 2152 PWs) bands (ev): -2.8697 -2.8697 -1.9018 -1.9018 3.8781 3.8781 4.3761 4.3761 5.3449 5.3449 5.8113 5.8113 6.3168 6.3168 7.2787 7.2787 8.5763 8.5763 9.5054 9.5054 10.0004 10.0004 10.6542 10.6542 11.7521 11.7521 14.6663 14.6663 15.1535 15.1535 k = 0.1006 0.1743 0.3855 ( 2160 PWs) bands (ev): -2.9103 -2.9103 -1.9133 -1.9133 3.8980 3.8980 4.3680 4.3680 5.3548 5.3548 5.8721 5.8721 6.3259 6.3259 7.3375 7.3375 8.5656 8.5656 9.4643 9.4643 10.0907 10.0907 10.7755 10.7755 11.7539 11.7539 14.6537 14.6537 15.1254 15.1254 k = 0.0943 0.1634 0.3855 ( 2160 PWs) bands (ev): -2.9488 -2.9488 -1.9243 -1.9243 3.9183 3.9183 4.3595 4.3595 5.3611 5.3611 5.9333 5.9333 6.3352 6.3352 7.4013 7.4013 8.5470 8.5470 9.4247 9.4247 10.1638 10.1638 10.9058 10.9058 11.7699 11.7699 14.6426 14.6426 15.0981 15.0981 k = 0.0881 0.1525 0.3855 ( 2160 PWs) bands (ev): -2.9853 -2.9853 -1.9349 -1.9349 3.9386 3.9386 4.3511 4.3511 5.3648 5.3648 5.9932 5.9932 6.3445 6.3445 7.4697 7.4697 8.5215 8.5215 9.3891 9.3891 10.2163 10.2163 11.0421 11.0421 11.8023 11.8023 14.6326 14.6326 15.0726 15.0726 k = 0.0818 0.1416 0.3855 ( 2164 PWs) bands (ev): -3.0195 -3.0195 -1.9449 -1.9449 3.9586 3.9586 4.3432 4.3432 5.3664 5.3664 6.0507 6.0507 6.3537 6.3537 7.5418 7.5418 8.4913 8.4913 9.3585 9.3585 10.2461 10.2461 11.1828 11.1828 11.8516 11.8516 14.6228 14.6228 15.0502 15.0502 k = 0.0755 0.1307 0.3855 ( 2172 PWs) bands (ev): -3.0514 -3.0514 -1.9544 -1.9544 3.9778 3.9778 4.3362 4.3362 5.3667 5.3667 6.1051 6.1051 6.3627 6.3627 7.6161 7.6161 8.4594 8.4594 9.3329 9.3329 10.2533 10.2533 11.3264 11.3264 11.9167 11.9167 14.6121 14.6121 15.0324 15.0324 k = 0.0692 0.1198 0.3855 ( 2180 PWs) bands (ev): -3.0811 -3.0811 -1.9633 -1.9633 3.9960 3.9960 4.3304 4.3304 5.3659 5.3659 6.1558 6.1558 6.3713 6.3713 7.6900 7.6900 8.4296 8.4296 9.3118 9.3118 10.2394 10.2394 11.4719 11.4719 11.9949 11.9949 14.5989 14.5989 15.0212 15.0212 k = 0.0629 0.1089 0.3855 ( 2180 PWs) bands (ev): -3.1083 -3.1083 -1.9715 -1.9715 4.0127 4.0127 4.3261 4.3261 5.3644 5.3644 6.2025 6.2025 6.3795 6.3795 7.7597 7.7597 8.4072 8.4072 9.2942 9.2942 10.2072 10.2072 11.6179 11.6179 12.0823 12.0823 14.5817 14.5817 15.0182 15.0182 k = 0.0566 0.0980 0.3855 ( 2174 PWs) bands (ev): -3.1330 -3.1330 -1.9791 -1.9791 4.0275 4.0275 4.3233 4.3233 5.3625 5.3625 6.2450 6.2450 6.3872 6.3872 7.8193 7.8193 8.3989 8.3989 9.2793 9.2793 10.1599 10.1599 11.7635 11.7635 12.1749 12.1749 14.5587 14.5587 15.0245 15.0245 k = 0.0503 0.0871 0.3855 ( 2166 PWs) bands (ev): -3.1553 -3.1553 -1.9859 -1.9859 4.0403 4.0403 4.3222 4.3222 5.3605 5.3605 6.2830 6.2830 6.3945 6.3945 7.8626 7.8626 8.4118 8.4118 9.2660 9.2660 10.1005 10.1005 11.9068 11.9068 12.2690 12.2690 14.5290 14.5290 15.0402 15.0402 k = 0.0440 0.0763 0.3855 ( 2166 PWs) bands (ev): -3.1751 -3.1751 -1.9920 -1.9920 4.0510 4.0510 4.3226 4.3226 5.3583 5.3583 6.3165 6.3165 6.4014 6.4014 7.8857 7.8857 8.4499 8.4499 9.2535 9.2535 10.0322 10.0322 12.0460 12.0460 12.3614 12.3614 14.4920 14.4920 15.0640 15.0640 k = 0.0377 0.0654 0.3855 ( 2176 PWs) bands (ev): -3.1923 -3.1923 -1.9974 -1.9974 4.0595 4.0595 4.3243 4.3243 5.3563 5.3563 6.3452 6.3452 6.4080 6.4080 7.8909 7.8909 8.5113 8.5113 9.2406 9.2406 9.9578 9.9578 12.1781 12.1781 12.4499 12.4499 14.4479 14.4479 15.0924 15.0924 k = 0.0314 0.0545 0.3855 ( 2180 PWs) bands (ev): -3.2069 -3.2069 -2.0020 -2.0020 4.0661 4.0661 4.3268 4.3268 5.3544 5.3544 6.3685 6.3685 6.4149 6.4149 7.8843 7.8843 8.5897 8.5897 9.2260 9.2260 9.8807 9.8807 12.2992 12.2992 12.5331 12.5331 14.3977 14.3977 15.1199 15.1199 k = 0.0252 0.0436 0.3855 ( 2180 PWs) bands (ev): -3.2188 -3.2188 -2.0057 -2.0057 4.0709 4.0709 4.3297 4.3297 5.3528 5.3528 6.3858 6.3858 6.4226 6.4226 7.8720 7.8720 8.6780 8.6780 9.2078 9.2078 9.8048 9.8048 12.4040 12.4040 12.6108 12.6108 14.3439 14.3439 15.1399 15.1399 k = 0.0189 0.0327 0.3855 ( 2180 PWs) bands (ev): -3.2282 -3.2282 -2.0087 -2.0087 4.0743 4.0743 4.3326 4.3326 5.3515 5.3515 6.3969 6.3969 6.4310 6.4310 7.8589 7.8589 8.7705 8.7705 9.1831 9.1831 9.7349 9.7349 12.4870 12.4870 12.6819 12.6819 14.2906 14.2906 15.1480 15.1480 k = 0.0126 0.0218 0.3855 ( 2192 PWs) bands (ev): -3.2349 -3.2349 -2.0108 -2.0108 4.0765 4.0765 4.3349 4.3349 5.3506 5.3506 6.4032 6.4032 6.4387 6.4387 7.8477 7.8477 8.8621 8.8621 9.1487 9.1487 9.6775 9.6775 12.5453 12.5453 12.7422 12.7422 14.2442 14.2442 15.1466 15.1466 k = 0.0063 0.0109 0.3855 ( 2192 PWs) bands (ev): -3.2389 -3.2389 -2.0121 -2.0121 4.0778 4.0778 4.3365 4.3365 5.3500 5.3500 6.4064 6.4064 6.4440 6.4440 7.8404 7.8404 8.9467 8.9467 9.1024 9.1024 9.6395 9.6395 12.5792 12.5792 12.7837 12.7837 14.2121 14.2121 15.1422 15.1422 k = 0.0000 0.0000 0.3855 ( 2192 PWs) bands (ev): -3.2402 -3.2402 -2.0125 -2.0125 4.0782 4.0782 4.3370 4.3370 5.3498 5.3498 6.4074 6.4074 6.4459 6.4459 7.8378 7.8378 9.0004 9.0004 9.0623 9.0623 9.6261 9.6261 12.5902 12.5902 12.7986 12.7986 14.2005 14.2005 15.1401 15.1401 k = 0.5000 0.2887 0.3855 ( 2160 PWs) bands (ev): -1.8416 -1.8416 -1.4472 -1.4472 2.8425 2.8425 4.4809 4.4809 4.5668 4.5668 5.5095 5.5095 6.3325 6.3325 6.8513 6.8513 7.3407 7.3407 7.5514 7.5514 9.6405 9.6405 11.0316 11.0316 11.8300 11.8300 14.6857 14.6857 14.6868 14.6868 k = 0.5000 0.2887 0.3731 ( 2160 PWs) bands (ev): -1.8418 -1.8418 -1.4476 -1.4476 2.8438 2.8438 4.4818 4.4818 4.5679 4.5679 5.5106 5.5106 6.3324 6.3324 6.8512 6.8512 7.3399 7.3399 7.5492 7.5492 9.6343 9.6343 11.0360 11.0360 11.8339 11.8339 14.6411 14.6411 14.7112 14.7112 k = 0.5000 0.2887 0.3606 ( 2164 PWs) bands (ev): -1.8424 -1.8424 -1.4490 -1.4490 2.8477 2.8477 4.4846 4.4846 4.5714 4.5714 5.5141 5.5141 6.3322 6.3322 6.8511 6.8511 7.3377 7.3377 7.5428 7.5428 9.6160 9.6160 11.0492 11.0492 11.8454 11.8454 14.5727 14.5727 14.7217 14.7217 k = 0.5000 0.2887 0.3482 ( 2158 PWs) bands (ev): -1.8435 -1.8435 -1.4512 -1.4512 2.8542 2.8542 4.4890 4.4890 4.5773 4.5773 5.5199 5.5199 6.3319 6.3319 6.8509 6.8509 7.3339 7.3339 7.5323 7.5323 9.5861 9.5861 11.0710 11.0710 11.8638 11.8638 14.4826 14.4826 14.7230 14.7230 k = 0.5000 0.2887 0.3358 ( 2158 PWs) bands (ev): -1.8449 -1.8449 -1.4544 -1.4544 2.8631 2.8631 4.4948 4.4948 4.5859 4.5859 5.5280 5.5280 6.3315 6.3315 6.8506 6.8506 7.3284 7.3284 7.5181 7.5181 9.5455 9.5455 11.1009 11.1009 11.8878 11.8878 14.3757 14.3757 14.7185 14.7185 k = 0.5000 0.2887 0.3233 ( 2158 PWs) bands (ev): -1.8467 -1.8467 -1.4583 -1.4583 2.8745 2.8745 4.5016 4.5016 4.5974 4.5974 5.5386 5.5386 6.3310 6.3310 6.8502 6.8502 7.3208 7.3208 7.5009 7.5009 9.4953 9.4953 11.1386 11.1386 11.9158 11.9158 14.2585 14.2585 14.7101 14.7101 k = 0.5000 0.2887 0.3109 ( 2164 PWs) bands (ev): -1.8489 -1.8489 -1.4630 -1.4630 2.8883 2.8883 4.5091 4.5091 4.6119 4.6119 5.5516 5.5516 6.3305 6.3305 6.8497 6.8497 7.3107 7.3107 7.4813 7.4813 9.4365 9.4365 11.1834 11.1834 11.9455 11.9455 14.1369 14.1369 14.6991 14.6991 k = 0.5000 0.2887 0.2985 ( 2168 PWs) bands (ev): -1.8514 -1.8514 -1.4685 -1.4685 2.9041 2.9041 4.5170 4.5170 4.6296 4.6296 5.5672 5.5672 6.3299 6.3299 6.8491 6.8491 7.2976 7.2976 7.4602 7.4602 9.3704 9.3704 11.2349 11.2349 11.9746 11.9746 14.0165 14.0165 14.6863 14.6863 k = 0.5000 0.2887 0.2860 ( 2168 PWs) bands (ev): -1.8541 -1.8541 -1.4746 -1.4746 2.9220 2.9220 4.5253 4.5253 4.6504 4.6504 5.5854 5.5854 6.3293 6.3293 6.8483 6.8483 7.2809 7.2809 7.4387 7.4387 9.2980 9.2980 11.2925 11.2925 11.9999 11.9999 13.9024 13.9024 14.6724 14.6724 k = 0.5000 0.2887 0.2736 ( 2172 PWs) bands (ev): -1.8572 -1.8572 -1.4814 -1.4814 2.9418 2.9418 4.5338 4.5338 4.6742 4.6742 5.6063 5.6063 6.3288 6.3288 6.8474 6.8474 7.2601 7.2601 7.4178 7.4178 9.2204 9.2204 11.3553 11.3553 12.0181 12.0181 13.7996 13.7996 14.6580 14.6580 k = 0.5000 0.2887 0.2611 ( 2168 PWs) bands (ev): -1.8604 -1.8604 -1.4886 -1.4886 2.9632 2.9632 4.5426 4.5426 4.7007 4.7007 5.6299 5.6299 6.3285 6.3285 6.8462 6.8462 7.2347 7.2347 7.3981 7.3981 9.1386 9.1386 11.4227 11.4227 12.0258 12.0258 13.7128 13.7128 14.6437 14.6437 k = 0.5000 0.2887 0.2487 ( 2168 PWs) bands (ev): -1.8639 -1.8639 -1.4963 -1.4963 2.9860 2.9860 4.5515 4.5515 4.7297 4.7297 5.6562 5.6562 6.3283 6.3283 6.8447 6.8447 7.2051 7.2051 7.3800 7.3800 9.0533 9.0533 11.4934 11.4934 12.0201 12.0201 13.6460 13.6460 14.6301 14.6301 k = 0.5000 0.2887 0.2363 ( 2168 PWs) bands (ev): -1.8675 -1.8675 -1.5044 -1.5044 3.0100 3.0100 4.5607 4.5607 4.7611 4.7611 5.6853 5.6853 6.3283 6.3283 6.8428 6.8428 7.1720 7.1720 7.3633 7.3633 8.9654 8.9654 11.5655 11.5655 11.9999 11.9999 13.6023 13.6023 14.6178 14.6178 k = 0.5000 0.2887 0.2238 ( 2162 PWs) bands (ev): -1.8711 -1.8711 -1.5127 -1.5127 3.0350 3.0350 4.5700 4.5700 4.7944 4.7944 5.7171 5.7171 6.3286 6.3286 6.8403 6.8403 7.1362 7.1362 7.3476 7.3476 8.8757 8.8757 11.6344 11.6344 11.9683 11.9683 13.5825 13.5825 14.6075 14.6075 k = 0.5000 0.2887 0.2114 ( 2168 PWs) bands (ev): -1.8749 -1.8749 -1.5213 -1.5213 3.0607 3.0607 4.5796 4.5796 4.8295 4.8295 5.7514 5.7514 6.3293 6.3293 6.8370 6.8370 7.0987 7.0987 7.3325 7.3325 8.7847 8.7847 11.6875 11.6875 11.9387 11.9387 13.5855 13.5855 14.5999 14.5999 k = 0.5000 0.2887 0.1990 ( 2168 PWs) bands (ev): -1.8786 -1.8786 -1.5299 -1.5299 3.0867 3.0867 4.5893 4.5893 4.8662 4.8662 5.7881 5.7881 6.3304 6.3304 6.8323 6.8323 7.0609 7.0609 7.3177 7.3177 8.6932 8.6932 11.6951 11.6951 11.9429 11.9429 13.6082 13.6082 14.5959 14.5959 k = 0.5000 0.2887 0.1865 ( 2168 PWs) bands (ev): -1.8824 -1.8824 -1.5386 -1.5386 3.1129 3.1129 4.5992 4.5992 4.9042 4.9042 5.8270 5.8270 6.3320 6.3320 6.8256 6.8256 7.0241 7.0241 7.3030 7.3030 8.6016 8.6016 11.6465 11.6465 11.9949 11.9949 13.6465 13.6465 14.5965 14.5965 k = 0.5000 0.2887 0.1741 ( 2174 PWs) bands (ev): -1.8860 -1.8860 -1.5472 -1.5472 3.1390 3.1390 4.6091 4.6091 4.9433 4.9433 5.8675 5.8675 6.3343 6.3343 6.8157 6.8157 6.9901 6.9901 7.2883 7.2883 8.5106 8.5106 11.5678 11.5678 12.0713 12.0713 13.6960 13.6960 14.6032 14.6032 k = 0.5000 0.2887 0.1617 ( 2170 PWs) bands (ev): -1.8896 -1.8896 -1.5556 -1.5556 3.1646 3.1646 4.6189 4.6189 4.9833 4.9833 5.9092 5.9092 6.3373 6.3373 6.8011 6.8011 6.9610 6.9610 7.2734 7.2734 8.4206 8.4206 11.4770 11.4770 12.1571 12.1571 13.7523 13.7523 14.6175 14.6175 k = 0.5000 0.2887 0.1492 ( 2170 PWs) bands (ev): -1.8931 -1.8931 -1.5638 -1.5638 3.1896 3.1896 4.6287 4.6287 5.0241 5.0241 5.9515 5.9515 6.3411 6.3411 6.7807 6.7807 6.9387 6.9387 7.2584 7.2584 8.3322 8.3322 11.3816 11.3816 12.2467 12.2467 13.8110 13.8110 14.6414 14.6414 k = 0.5000 0.2887 0.1368 ( 2166 PWs) bands (ev): -1.8964 -1.8964 -1.5716 -1.5716 3.2136 3.2136 4.6382 4.6382 5.0652 5.0652 5.9934 5.9934 6.3456 6.3456 6.7548 6.7548 6.9236 6.9236 7.2434 7.2434 8.2457 8.2457 11.2857 11.2857 12.3374 12.3374 13.8682 13.8682 14.6771 14.6771 k = 0.5000 0.2887 0.1244 ( 2170 PWs) bands (ev): -1.8994 -1.8994 -1.5791 -1.5791 3.2363 3.2363 4.6474 4.6474 5.1065 5.1065 6.0340 6.0340 6.3506 6.3506 6.7254 6.7254 6.9146 6.9146 7.2287 7.2287 8.1618 8.1618 11.1920 11.1920 12.4278 12.4278 13.9205 13.9205 14.7263 14.7263 k = 0.5000 0.2887 0.1119 ( 2170 PWs) bands (ev): -1.9023 -1.9023 -1.5861 -1.5861 3.2577 3.2577 4.6562 4.6562 5.1475 5.1475 6.0723 6.0723 6.3557 6.3557 6.6954 6.6954 6.9104 6.9104 7.2143 7.2143 8.0808 8.0808 11.1025 11.1025 12.5165 12.5165 13.9656 13.9656 14.7901 14.7901 k = 0.5000 0.2887 0.0995 ( 2170 PWs) bands (ev): -1.9049 -1.9049 -1.5926 -1.5926 3.2773 3.2773 4.6645 4.6645 5.1878 5.1878 6.1073 6.1073 6.3599 6.3599 6.6676 6.6676 6.9098 6.9098 7.2007 7.2007 8.0032 8.0032 11.0188 11.0188 12.6020 12.6020 14.0025 14.0025 14.8683 14.8683 k = 0.5000 0.2887 0.0870 ( 2170 PWs) bands (ev): -1.9073 -1.9073 -1.5984 -1.5984 3.2951 3.2951 4.6721 4.6721 5.2269 5.2269 6.1382 6.1382 6.3615 6.3615 6.6446 6.6446 6.9121 6.9121 7.1882 7.1882 7.9296 7.9296 10.9421 10.9421 12.6830 12.6830 14.0312 14.0312 14.9597 14.9597 k = 0.5000 0.2887 0.0746 ( 2174 PWs) bands (ev): -1.9094 -1.9094 -1.6036 -1.6036 3.3109 3.3109 4.6790 4.6790 5.2639 5.2639 6.1648 6.1648 6.3586 6.3586 6.6285 6.6285 6.9169 6.9169 7.1773 7.1773 7.8609 7.8609 10.8735 10.8735 12.7582 12.7582 14.0530 14.0530 15.0618 15.0618 k = 0.5000 0.2887 0.0622 ( 2174 PWs) bands (ev): -1.9111 -1.9111 -1.6081 -1.6081 3.3245 3.3245 4.6850 4.6850 5.2981 5.2981 6.1872 6.1872 6.3503 6.3503 6.6202 6.6202 6.9239 6.9239 7.1682 7.1682 7.7978 7.7978 10.8140 10.8140 12.8257 12.8257 14.0689 14.0689 15.1718 15.1718 k = 0.5000 0.2887 0.0497 ( 2172 PWs) bands (ev): -1.9126 -1.9126 -1.6118 -1.6118 3.3357 3.3357 4.6901 4.6901 5.3284 5.3284 6.2061 6.2061 6.3368 6.3368 6.6184 6.6184 6.9323 6.9323 7.1613 7.1613 7.7418 7.7418 10.7642 10.7642 12.8842 12.8842 14.0803 14.0803 15.2856 15.2856 k = 0.5000 0.2887 0.0373 ( 2172 PWs) bands (ev): -1.9138 -1.9138 -1.6147 -1.6147 3.3446 3.3446 4.6941 4.6941 5.3537 5.3537 6.2225 6.2225 6.3200 6.3200 6.6206 6.6206 6.9411 6.9411 7.1568 7.1568 7.6945 7.6945 10.7249 10.7249 12.9318 12.9318 14.0882 14.0882 15.3979 15.3979 k = 0.5000 0.2887 0.0249 ( 2168 PWs) bands (ev): -1.9146 -1.9146 -1.6168 -1.6168 3.3510 3.3510 4.6970 4.6970 5.3728 5.3728 6.2375 6.2375 6.3021 6.3021 6.6241 6.6241 6.9490 6.9490 7.1545 7.1545 7.6581 7.6581 10.6964 10.6964 12.9670 12.9670 14.0934 14.0934 15.4996 15.4996 k = 0.5000 0.2887 0.0124 ( 2176 PWs) bands (ev): -1.9151 -1.9151 -1.6181 -1.6181 3.3548 3.3548 4.6988 4.6988 5.3848 5.3848 6.2519 6.2519 6.2847 6.2847 6.6269 6.6269 6.9544 6.9544 7.1536 7.1536 7.6350 7.6350 10.6791 10.6791 12.9888 12.9888 14.0963 14.0963 15.5754 15.5754 k = 0.5000 0.2887-0.0000 ( 2170 PWs) bands (ev): -1.9153 -1.9153 -1.6186 -1.6186 3.3561 3.3561 4.6994 4.6994 5.3888 5.3888 6.2637 6.2637 6.2719 6.2719 6.6280 6.6280 6.9564 6.9564 7.1535 7.1535 7.6270 7.6270 10.6734 10.6734 12.9961 12.9961 14.0973 14.0973 15.6044 15.6044 k = 0.3333 0.5774-0.0000 ( 2148 PWs) bands (ev): -1.6239 -1.6239 -1.5674 -1.5674 3.3807 3.3807 4.4444 4.4444 4.5371 4.5371 5.4309 5.4309 6.0590 6.0590 6.4851 6.4851 8.1389 8.1389 8.3125 8.3125 8.4300 8.4300 10.2683 10.2683 10.3178 10.3178 13.2315 13.2315 16.8560 16.8560 k = 0.3333 0.5774 0.0124 ( 2148 PWs) bands (ev): -1.6237 -1.6237 -1.5672 -1.5672 3.3819 3.3819 4.4432 4.4432 4.5352 4.5352 5.4321 5.4321 6.0584 6.0584 6.4860 6.4860 8.1334 8.1334 8.3094 8.3094 8.4266 8.4266 10.2757 10.2757 10.3242 10.3242 13.2391 13.2391 16.8568 16.8568 k = 0.3333 0.5774 0.0249 ( 2160 PWs) bands (ev): -1.6231 -1.6231 -1.5666 -1.5666 3.3855 3.3855 4.4396 4.4396 4.5295 4.5295 5.4354 5.4354 6.0567 6.0567 6.4886 6.4886 8.1173 8.1173 8.3005 8.3005 8.4166 8.4166 10.2977 10.2977 10.3434 10.3434 13.2616 13.2616 16.8592 16.8592 k = 0.3333 0.5774 0.0373 ( 2157 PWs) bands (ev): -1.6222 -1.6222 -1.5657 -1.5657 3.3914 3.3914 4.4336 4.4336 4.5202 4.5202 5.4408 5.4408 6.0540 6.0540 6.4929 6.4929 8.0907 8.0907 8.2860 8.2860 8.4005 8.4005 10.3336 10.3336 10.3748 10.3748 13.2987 13.2987 16.8633 16.8633 k = 0.3333 0.5774 0.0497 ( 2166 PWs) bands (ev): -1.6208 -1.6208 -1.5644 -1.5644 3.3996 3.3996 4.4254 4.4254 4.5075 4.5075 5.4482 5.4482 6.0504 6.0504 6.4988 6.4988 8.0543 8.0543 8.2665 8.2665 8.3791 8.3791 10.3825 10.3825 10.4178 10.4178 13.3500 13.3500 16.8691 16.8691 k = 0.3333 0.5774 0.0622 ( 2160 PWs) bands (ev): -1.6191 -1.6191 -1.5628 -1.5628 3.4101 3.4101 4.4149 4.4149 4.4916 4.4916 5.4573 5.4573 6.0460 6.0460 6.5060 6.5060 8.0089 8.0089 8.2429 8.2429 8.3534 8.3534 10.4434 10.4434 10.4716 10.4716 13.4146 13.4146 16.8765 16.8765 k = 0.3333 0.5774 0.0746 ( 2160 PWs) bands (ev): -1.6171 -1.6171 -1.5608 -1.5608 3.4229 3.4229 4.4025 4.4025 4.4730 4.4730 5.4678 5.4678 6.0410 6.0410 6.5143 6.5143 7.9553 7.9553 8.2157 8.2157 8.3242 8.3242 10.5150 10.5150 10.5352 10.5352 13.4918 13.4918 16.8856 16.8856 k = 0.3333 0.5774 0.0870 ( 2160 PWs) bands (ev): -1.6147 -1.6147 -1.5586 -1.5586 3.4379 3.4379 4.3881 4.3881 4.4519 4.4519 5.4794 5.4794 6.0356 6.0356 6.5236 6.5236 7.8944 7.8944 8.1860 8.1860 8.2924 8.2924 10.5961 10.5961 10.6076 10.6076 13.5806 13.5806 16.8964 16.8964 k = 0.3333 0.5774 0.0995 ( 2160 PWs) bands (ev): -1.6120 -1.6120 -1.5560 -1.5560 3.4551 3.4551 4.3720 4.3720 4.4287 4.4287 5.4920 5.4920 6.0298 6.0298 6.5336 6.5336 7.8274 7.8274 8.1543 8.1543 8.2589 8.2589 10.6858 10.6858 10.6880 10.6880 13.6799 13.6799 16.9089 16.9089 k = 0.3333 0.5774 0.1119 ( 2160 PWs) bands (ev): -1.6091 -1.6091 -1.5532 -1.5532 3.4743 3.4743 4.3543 4.3543 4.4039 4.4039 5.5052 5.5052 6.0239 6.0239 6.5441 6.5441 7.7552 7.7552 8.1214 8.1214 8.2244 8.2244 10.7753 10.7753 10.7829 10.7829 13.7888 13.7888 16.9232 16.9232 k = 0.3333 0.5774 0.1244 ( 2160 PWs) bands (ev): -1.6059 -1.6059 -1.5502 -1.5502 3.4955 3.4955 4.3353 4.3353 4.3776 4.3776 5.5189 5.5189 6.0179 6.0179 6.5549 6.5549 7.6788 7.6788 8.0879 8.0879 8.1895 8.1895 10.8688 10.8688 10.8864 10.8864 13.9062 13.9062 16.9393 16.9393 k = 0.3333 0.5774 0.1368 ( 2172 PWs) bands (ev): -1.6024 -1.6024 -1.5469 -1.5469 3.5185 3.5185 4.3152 4.3152 4.3504 4.3504 5.5328 5.5328 6.0121 6.0121 6.5657 6.5657 7.5992 7.5992 8.0543 8.0543 8.1546 8.1546 10.9674 10.9674 10.9956 10.9956 14.0311 14.0311 16.9572 16.9572 k = 0.3333 0.5774 0.1492 ( 2172 PWs) bands (ev): -1.5988 -1.5988 -1.5435 -1.5435 3.5434 3.5434 4.2942 4.2942 4.3225 4.3225 5.5467 5.5467 6.0064 6.0064 6.5763 6.5763 7.5174 7.5174 8.0209 8.0209 8.1202 8.1202 11.0706 11.0706 11.1095 11.1095 14.1625 14.1625 16.9770 16.9770 k = 0.3333 0.5774 0.1617 ( 2172 PWs) bands (ev): -1.5951 -1.5951 -1.5399 -1.5399 3.5698 3.5698 4.2725 4.2725 4.2943 4.2943 5.5606 5.5606 6.0010 6.0010 6.5864 6.5864 7.4343 7.4343 7.9883 7.9883 8.0866 8.0866 11.1774 11.1774 11.2275 11.2275 14.2992 14.2992 16.9987 16.9987 k = 0.3333 0.5774 0.1741 ( 2178 PWs) bands (ev): -1.5912 -1.5912 -1.5362 -1.5362 3.5977 3.5977 4.2505 4.2505 4.2659 4.2659 5.5741 5.5741 5.9959 5.9959 6.5958 6.5958 7.3508 7.3508 7.9566 7.9566 8.0541 8.0541 11.2872 11.2872 11.3489 11.3489 14.4403 14.4403 17.0224 17.0224 k = 0.3333 0.5774 0.1865 ( 2190 PWs) bands (ev): -1.5872 -1.5872 -1.5324 -1.5324 3.6268 3.6268 4.2283 4.2283 4.2378 4.2378 5.5873 5.5873 5.9912 5.9912 6.6039 6.6039 7.2679 7.2679 7.9260 7.9260 8.0229 8.0229 11.3992 11.3992 11.4728 11.4728 14.5847 14.5847 17.0480 17.0480 k = 0.3333 0.5774 0.1990 ( 2187 PWs) bands (ev): -1.5832 -1.5832 -1.5286 -1.5286 3.6569 3.6569 4.2063 4.2063 4.2100 4.2100 5.6000 5.6000 5.9869 5.9869 6.6102 6.6102 7.1867 7.1867 7.8969 7.8969 7.9931 7.9931 11.5126 11.5126 11.5986 11.5986 14.7313 14.7313 17.0756 17.0756 k = 0.3333 0.5774 0.2114 ( 2181 PWs) bands (ev): -1.5793 -1.5793 -1.5248 -1.5248 3.6878 3.6878 4.1830 4.1830 4.1846 4.1846 5.6122 5.6122 5.9831 5.9831 6.6140 6.6140 7.1087 7.1087 7.8692 7.8692 7.9650 7.9650 11.6266 11.6266 11.7254 11.7254 14.8789 14.8789 17.1052 17.1052 k = 0.3333 0.5774 0.2238 ( 2175 PWs) bands (ev): -1.5753 -1.5753 -1.5211 -1.5211 3.7191 3.7191 4.1568 4.1568 4.1636 4.1636 5.6237 5.6237 5.9799 5.9799 6.6140 6.6140 7.0354 7.0354 7.8433 7.8433 7.9385 7.9385 11.7405 11.7405 11.8525 11.8525 15.0264 15.0264 17.1367 17.1367 k = 0.3333 0.5774 0.2363 ( 2175 PWs) bands (ev): -1.5715 -1.5715 -1.5174 -1.5174 3.7505 3.7505 4.1318 4.1318 4.1435 4.1435 5.6346 5.6346 5.9772 5.9772 6.6085 6.6085 6.9693 6.9693 7.8190 7.8190 7.9139 7.9139 11.8532 11.8532 11.9790 11.9790 15.1724 15.1724 17.1698 17.1698 k = 0.3333 0.5774 0.2487 ( 2181 PWs) bands (ev): -1.5678 -1.5678 -1.5139 -1.5139 3.7816 3.7816 4.1080 4.1080 4.1247 4.1247 5.6447 5.6447 5.9752 5.9752 6.5950 6.5950 6.9132 6.9132 7.7966 7.7966 7.8910 7.8910 11.9639 11.9639 12.1039 12.1039 15.3156 15.3156 17.2043 17.2043 k = 0.3333 0.5774 0.2611 ( 2181 PWs) bands (ev): -1.5642 -1.5642 -1.5105 -1.5105 3.8118 3.8118 4.0858 4.0858 4.1074 4.1074 5.6540 5.6540 5.9738 5.9738 6.5716 6.5716 6.8698 6.8698 7.7760 7.7760 7.8701 7.8701 12.0716 12.0716 12.2260 12.2260 15.4546 15.4546 17.2397 17.2397 k = 0.3333 0.5774 0.2736 ( 2175 PWs) bands (ev): -1.5609 -1.5609 -1.5073 -1.5073 3.8405 3.8405 4.0651 4.0651 4.0921 4.0921 5.6626 5.6626 5.9731 5.9731 6.5379 6.5379 6.8398 6.8398 7.7573 7.7573 7.8511 7.8511 12.1750 12.1750 12.3442 12.3442 15.5876 15.5876 17.2750 17.2750 k = 0.3333 0.5774 0.2860 ( 2175 PWs) bands (ev): -1.5578 -1.5578 -1.5044 -1.5044 3.8670 3.8670 4.0462 4.0462 4.0792 4.0792 5.6703 5.6703 5.9732 5.9732 6.4964 6.4964 6.8212 6.8212 7.7406 7.7406 7.8340 7.8340 12.2730 12.2730 12.4571 12.4571 15.7132 15.7132 17.3078 17.3078 k = 0.3333 0.5774 0.2985 ( 2175 PWs) bands (ev): -1.5550 -1.5550 -1.5017 -1.5017 3.8903 3.8903 4.0293 4.0293 4.0692 4.0692 5.6771 5.6771 5.9740 5.9740 6.4513 6.4513 6.8106 6.8106 7.7258 7.7258 7.8189 7.8189 12.3642 12.3642 12.5631 12.5631 15.8297 15.8297 17.3278 17.3278 k = 0.3333 0.5774 0.3109 ( 2166 PWs) bands (ev): -1.5525 -1.5525 -1.4993 -1.4993 3.9097 3.9097 4.0144 4.0144 4.0627 4.0627 5.6830 5.6830 5.9755 5.9755 6.4060 6.4060 6.8051 6.8051 7.7129 7.7129 7.8058 7.8058 12.4473 12.4473 12.6605 12.6605 15.9355 15.9355 17.2839 17.2839 k = 0.3333 0.5774 0.3233 ( 2172 PWs) bands (ev): -1.5503 -1.5503 -1.4972 -1.4972 3.9242 3.9242 4.0015 4.0015 4.0600 4.0600 5.6881 5.6881 5.9778 5.9778 6.3633 6.3633 6.8025 6.8025 7.7021 7.7021 7.7946 7.7946 12.5209 12.5209 12.7475 12.7475 16.0292 16.0292 17.2006 17.2006 k = 0.3333 0.5774 0.3358 ( 2166 PWs) bands (ev): -1.5485 -1.5485 -1.4955 -1.4955 3.9338 3.9338 3.9910 3.9910 4.0608 4.0608 5.6922 5.6922 5.9806 5.9806 6.3254 6.3254 6.8015 6.8015 7.6931 7.6931 7.7855 7.7855 12.5835 12.5835 12.8222 12.8222 16.1093 16.1093 17.1214 17.1214 k = 0.3333 0.5774 0.3482 ( 2166 PWs) bands (ev): -1.5470 -1.5470 -1.4941 -1.4941 3.9394 3.9394 3.9826 3.9826 4.0639 4.0639 5.6955 5.6955 5.9837 5.9837 6.2938 6.2938 6.8013 6.8013 7.6862 7.6862 7.7784 7.7784 12.6339 12.6339 12.8828 12.8828 16.1744 16.1744 17.0542 17.0542 k = 0.3333 0.5774 0.3606 ( 2166 PWs) bands (ev): -1.5460 -1.5460 -1.4932 -1.4932 3.9421 3.9421 3.9767 3.9767 4.0676 4.0676 5.6978 5.6978 5.9865 5.9865 6.2699 6.2699 6.8015 6.8015 7.6813 7.6813 7.7733 7.7733 12.6708 12.6708 12.9275 12.9275 16.2228 16.2228 17.0029 17.0029 k = 0.3333 0.5774 0.3731 ( 2178 PWs) bands (ev): -1.5454 -1.5454 -1.4926 -1.4926 3.9432 3.9432 3.9731 3.9731 4.0705 4.0705 5.6992 5.6992 5.9886 5.9886 6.2549 6.2549 6.8017 6.8017 7.6783 7.6783 7.7703 7.7703 12.6933 12.6933 12.9549 12.9549 16.2529 16.2529 16.9706 16.9706 k = 0.3333 0.5774 0.3855 ( 2178 PWs) bands (ev): -1.5452 -1.5452 -1.4924 -1.4924 3.9434 3.9434 3.9719 3.9719 4.0716 4.0716 5.6997 5.6997 5.9893 5.9893 6.2498 6.2498 6.8017 6.8017 7.6773 7.6773 7.7693 7.7693 12.7008 12.7008 12.9641 12.9641 16.2632 16.2632 16.9595 16.9595 Writing output data file Te2Pt.save init_run : 0.26s CPU 0.40s WALL ( 1 calls) electrons : 70.59s CPU 72.21s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 70.58s CPU 72.20s 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 : 0.06s CPU 0.09s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 354 calls) cegterg : 66.07s CPU 67.29s WALL ( 599 calls) Called by sum_band: Called by *egterg: h_psi : 34.22s CPU 35.00s WALL ( 9355 calls) s_psi : 2.02s CPU 2.23s WALL ( 9355 calls) g_psi : 0.07s CPU 0.10s WALL ( 8402 calls) cdiaghg : 27.33s CPU 27.49s WALL ( 8756 calls) cegterg:over : 2.04s CPU 2.12s WALL ( 8402 calls) cegterg:upda : 1.53s CPU 1.51s WALL ( 8402 calls) cegterg:last : 0.87s CPU 0.94s WALL ( 1661 calls) cdiaghg:chol : 1.32s CPU 1.44s WALL ( 8756 calls) cdiaghg:inve : 0.52s CPU 0.54s WALL ( 8756 calls) cdiaghg:para : 1.65s CPU 1.72s WALL ( 17512 calls) Called by h_psi: h_psi:vloc : 29.10s CPU 29.89s WALL ( 9355 calls) h_psi:vnl : 5.06s CPU 5.06s WALL ( 9355 calls) add_vuspsi : 2.77s CPU 2.83s WALL ( 9355 calls) General routines calbec : 2.27s CPU 2.21s WALL ( 9355 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 26.48s CPU 27.23s WALL ( 589616 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.10s WALL ( 708 calls) Parallel routines fft_scatter : 13.68s CPU 13.77s WALL ( 589639 calls) PWSCF : 1m19.13s CPU 1m31.60s WALL This run was terminated on: 21: 9:27 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=