Program PWSCF v.5.4.0 starts on 12Feb2017 at 10: 0: 0 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Se.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 12 10 3 274 186 35 Max 13 11 4 283 196 38 Sum 451 361 121 9975 6929 1289 bravais-lattice index = 14 lattice parameter (alat) = 7.4758 a.u. unit-cell volume = 463.6198 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 1 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 23.0000 Ry charge density cutoff = 118.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.475756 celldm(2)= 1.000000 celldm(3)= 1.281345 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 1.281345 ) 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 0.780430 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) 6 Sym. Ops. (no inversion) found ( 4 have fractional translation) 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 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4271149 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4271149 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4271149 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4271149 ) 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 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 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 G_6 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] 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 0.0125876), wk = 0.0028249 k( 132) = ( 0.0000000 0.0000000 0.0251752), wk = 0.0028249 k( 133) = ( 0.0000000 0.0000000 0.0377627), wk = 0.0028249 k( 134) = ( 0.0000000 0.0000000 0.0503503), wk = 0.0028249 k( 135) = ( 0.0000000 0.0000000 0.0629379), wk = 0.0028249 k( 136) = ( 0.0000000 0.0000000 0.0755255), wk = 0.0028249 k( 137) = ( 0.0000000 0.0000000 0.0881131), wk = 0.0028249 k( 138) = ( 0.0000000 0.0000000 0.1007007), wk = 0.0028249 k( 139) = ( 0.0000000 0.0000000 0.1132882), wk = 0.0028249 k( 140) = ( 0.0000000 0.0000000 0.1258758), wk = 0.0028249 k( 141) = ( 0.0000000 0.0000000 0.1384634), wk = 0.0028249 k( 142) = ( 0.0000000 0.0000000 0.1510510), wk = 0.0028249 k( 143) = ( 0.0000000 0.0000000 0.1636386), wk = 0.0028249 k( 144) = ( 0.0000000 0.0000000 0.1762261), wk = 0.0028249 k( 145) = ( 0.0000000 0.0000000 0.1888137), wk = 0.0028249 k( 146) = ( 0.0000000 0.0000000 0.2014013), wk = 0.0028249 k( 147) = ( 0.0000000 0.0000000 0.2139889), wk = 0.0028249 k( 148) = ( 0.0000000 0.0000000 0.2265765), wk = 0.0028249 k( 149) = ( 0.0000000 0.0000000 0.2391640), wk = 0.0028249 k( 150) = ( 0.0000000 0.0000000 0.2517516), wk = 0.0028249 k( 151) = ( 0.0000000 0.0000000 0.2643392), wk = 0.0028249 k( 152) = ( 0.0000000 0.0000000 0.2769268), wk = 0.0028249 k( 153) = ( 0.0000000 0.0000000 0.2895144), wk = 0.0028249 k( 154) = ( 0.0000000 0.0000000 0.3021020), wk = 0.0028249 k( 155) = ( 0.0000000 0.0000000 0.3146895), wk = 0.0028249 k( 156) = ( 0.0000000 0.0000000 0.3272771), wk = 0.0028249 k( 157) = ( 0.0000000 0.0000000 0.3398647), wk = 0.0028249 k( 158) = ( 0.0000000 0.0000000 0.3524523), wk = 0.0028249 k( 159) = ( 0.0000000 0.0000000 0.3650399), wk = 0.0028249 k( 160) = ( 0.0000000 0.0000000 0.3776275), wk = 0.0028249 k( 161) = ( 0.0000000 0.0000000 0.3902150), wk = 0.0028249 k( 162) = ( 0.0000000 0.0000000 0.3902150), wk = 0.0028249 k( 163) = ( 0.0108696 0.0062755 0.3902150), wk = 0.0028249 k( 164) = ( 0.0217391 0.0125511 0.3902150), wk = 0.0028249 k( 165) = ( 0.0326087 0.0188266 0.3902150), wk = 0.0028249 k( 166) = ( 0.0434783 0.0251022 0.3902150), wk = 0.0028249 k( 167) = ( 0.0543478 0.0313777 0.3902150), wk = 0.0028249 k( 168) = ( 0.0652174 0.0376533 0.3902150), wk = 0.0028249 k( 169) = ( 0.0760870 0.0439288 0.3902150), wk = 0.0028249 k( 170) = ( 0.0869565 0.0502044 0.3902150), wk = 0.0028249 k( 171) = ( 0.0978261 0.0564799 0.3902150), wk = 0.0028249 k( 172) = ( 0.1086957 0.0627555 0.3902150), wk = 0.0028249 k( 173) = ( 0.1195652 0.0690310 0.3902150), wk = 0.0028249 k( 174) = ( 0.1304348 0.0753066 0.3902150), wk = 0.0028249 k( 175) = ( 0.1413043 0.0815821 0.3902150), wk = 0.0028249 k( 176) = ( 0.1521739 0.0878576 0.3902150), wk = 0.0028249 k( 177) = ( 0.1630435 0.0941332 0.3902150), wk = 0.0028249 k( 178) = ( 0.1739130 0.1004087 0.3902150), wk = 0.0028249 k( 179) = ( 0.1847826 0.1066843 0.3902150), wk = 0.0028249 k( 180) = ( 0.1956522 0.1129598 0.3902150), wk = 0.0028249 k( 181) = ( 0.2065217 0.1192354 0.3902150), wk = 0.0028249 k( 182) = ( 0.2173913 0.1255109 0.3902150), wk = 0.0028249 k( 183) = ( 0.2282609 0.1317865 0.3902150), wk = 0.0028249 k( 184) = ( 0.2391304 0.1380620 0.3902150), wk = 0.0028249 k( 185) = ( 0.2500000 0.1443376 0.3902150), wk = 0.0028249 k( 186) = ( 0.2608696 0.1506131 0.3902150), wk = 0.0028249 k( 187) = ( 0.2717391 0.1568887 0.3902150), wk = 0.0028249 k( 188) = ( 0.2826087 0.1631642 0.3902150), wk = 0.0028249 k( 189) = ( 0.2934783 0.1694398 0.3902150), wk = 0.0028249 k( 190) = ( 0.3043478 0.1757153 0.3902150), wk = 0.0028249 k( 191) = ( 0.3152174 0.1819908 0.3902150), wk = 0.0028249 k( 192) = ( 0.3260870 0.1882664 0.3902150), wk = 0.0028249 k( 193) = ( 0.3369565 0.1945419 0.3902150), wk = 0.0028249 k( 194) = ( 0.3478261 0.2008175 0.3902150), wk = 0.0028249 k( 195) = ( 0.3586956 0.2070930 0.3902150), wk = 0.0028249 k( 196) = ( 0.3695652 0.2133686 0.3902150), wk = 0.0028249 k( 197) = ( 0.3804348 0.2196441 0.3902150), wk = 0.0028249 k( 198) = ( 0.3913044 0.2259197 0.3902150), wk = 0.0028249 k( 199) = ( 0.4021739 0.2321952 0.3902150), wk = 0.0028249 k( 200) = ( 0.4130435 0.2384708 0.3902150), wk = 0.0028249 k( 201) = ( 0.4239130 0.2447463 0.3902150), wk = 0.0028249 k( 202) = ( 0.4347826 0.2510219 0.3902150), wk = 0.0028249 k( 203) = ( 0.4456522 0.2572974 0.3902150), wk = 0.0028249 k( 204) = ( 0.4565217 0.2635729 0.3902150), wk = 0.0028249 k( 205) = ( 0.4673913 0.2698485 0.3902150), wk = 0.0028249 k( 206) = ( 0.4782609 0.2761240 0.3902150), wk = 0.0028249 k( 207) = ( 0.4891304 0.2823996 0.3902150), wk = 0.0028249 k( 208) = ( 0.5000000 0.2886751 0.3902150), wk = 0.0028249 k( 209) = ( 0.5000000 0.2886751 0.3902150), wk = 0.0028249 k( 210) = ( 0.4938272 0.2993668 0.3902150), wk = 0.0028249 k( 211) = ( 0.4876543 0.3100585 0.3902150), wk = 0.0028249 k( 212) = ( 0.4814815 0.3207502 0.3902150), wk = 0.0028249 k( 213) = ( 0.4753086 0.3314418 0.3902150), wk = 0.0028249 k( 214) = ( 0.4691358 0.3421335 0.3902150), wk = 0.0028249 k( 215) = ( 0.4629630 0.3528252 0.3902150), wk = 0.0028249 k( 216) = ( 0.4567901 0.3635168 0.3902150), wk = 0.0028249 k( 217) = ( 0.4506173 0.3742085 0.3902150), wk = 0.0028249 k( 218) = ( 0.4444444 0.3849002 0.3902150), wk = 0.0028249 k( 219) = ( 0.4382716 0.3955918 0.3902150), wk = 0.0028249 k( 220) = ( 0.4320988 0.4062835 0.3902150), wk = 0.0028249 k( 221) = ( 0.4259259 0.4169752 0.3902150), wk = 0.0028249 k( 222) = ( 0.4197531 0.4276669 0.3902150), wk = 0.0028249 k( 223) = ( 0.4135802 0.4383585 0.3902150), wk = 0.0028249 k( 224) = ( 0.4074074 0.4490502 0.3902150), wk = 0.0028249 k( 225) = ( 0.4012346 0.4597419 0.3902150), wk = 0.0028249 k( 226) = ( 0.3950617 0.4704335 0.3902150), wk = 0.0028249 k( 227) = ( 0.3888889 0.4811252 0.3902150), wk = 0.0028249 k( 228) = ( 0.3827160 0.4918169 0.3902150), wk = 0.0028249 k( 229) = ( 0.3765432 0.5025086 0.3902150), wk = 0.0028249 k( 230) = ( 0.3703704 0.5132002 0.3902150), wk = 0.0028249 k( 231) = ( 0.3641975 0.5238919 0.3902150), wk = 0.0028249 k( 232) = ( 0.3580247 0.5345836 0.3902150), wk = 0.0028249 k( 233) = ( 0.3518519 0.5452753 0.3902150), wk = 0.0028249 k( 234) = ( 0.3456790 0.5559669 0.3902150), wk = 0.0028249 k( 235) = ( 0.3395062 0.5666586 0.3902150), wk = 0.0028249 k( 236) = ( 0.3333333 0.5773503 0.3902150), wk = 0.0028249 k( 237) = ( 0.3333333 0.5773503 0.3902150), wk = 0.0028249 k( 238) = ( 0.3270440 0.5664569 0.3902150), wk = 0.0028249 k( 239) = ( 0.3207547 0.5555635 0.3902150), wk = 0.0028249 k( 240) = ( 0.3144654 0.5446701 0.3902150), wk = 0.0028249 k( 241) = ( 0.3081761 0.5337767 0.3902150), wk = 0.0028249 k( 242) = ( 0.3018868 0.5228833 0.3902150), wk = 0.0028249 k( 243) = ( 0.2955975 0.5119899 0.3902150), wk = 0.0028249 k( 244) = ( 0.2893082 0.5010965 0.3902150), wk = 0.0028249 k( 245) = ( 0.2830189 0.4902031 0.3902150), wk = 0.0028249 k( 246) = ( 0.2767296 0.4793097 0.3902150), wk = 0.0028249 k( 247) = ( 0.2704402 0.4684163 0.3902150), wk = 0.0028249 k( 248) = ( 0.2641509 0.4575228 0.3902150), wk = 0.0028249 k( 249) = ( 0.2578616 0.4466295 0.3902150), wk = 0.0028249 k( 250) = ( 0.2515723 0.4357361 0.3902150), wk = 0.0028249 k( 251) = ( 0.2452830 0.4248427 0.3902150), wk = 0.0028249 k( 252) = ( 0.2389937 0.4139492 0.3902150), wk = 0.0028249 k( 253) = ( 0.2327044 0.4030558 0.3902150), wk = 0.0028249 k( 254) = ( 0.2264151 0.3921624 0.3902150), wk = 0.0028249 k( 255) = ( 0.2201258 0.3812691 0.3902150), wk = 0.0028249 k( 256) = ( 0.2138365 0.3703756 0.3902150), wk = 0.0028249 k( 257) = ( 0.2075472 0.3594822 0.3902150), wk = 0.0028249 k( 258) = ( 0.2012579 0.3485888 0.3902150), wk = 0.0028249 k( 259) = ( 0.1949685 0.3376954 0.3902150), wk = 0.0028249 k( 260) = ( 0.1886792 0.3268020 0.3902150), wk = 0.0028249 k( 261) = ( 0.1823899 0.3159086 0.3902150), wk = 0.0028249 k( 262) = ( 0.1761006 0.3050152 0.3902150), wk = 0.0028249 k( 263) = ( 0.1698113 0.2941218 0.3902150), wk = 0.0028249 k( 264) = ( 0.1635220 0.2832284 0.3902150), wk = 0.0028249 k( 265) = ( 0.1572327 0.2723350 0.3902150), wk = 0.0028249 k( 266) = ( 0.1509434 0.2614416 0.3902150), wk = 0.0028249 k( 267) = ( 0.1446541 0.2505482 0.3902150), wk = 0.0028249 k( 268) = ( 0.1383648 0.2396548 0.3902150), wk = 0.0028249 k( 269) = ( 0.1320755 0.2287614 0.3902150), wk = 0.0028249 k( 270) = ( 0.1257862 0.2178680 0.3902150), wk = 0.0028249 k( 271) = ( 0.1194969 0.2069746 0.3902150), wk = 0.0028249 k( 272) = ( 0.1132076 0.1960812 0.3902150), wk = 0.0028249 k( 273) = ( 0.1069182 0.1851878 0.3902150), wk = 0.0028249 k( 274) = ( 0.1006289 0.1742944 0.3902150), wk = 0.0028249 k( 275) = ( 0.0943396 0.1634010 0.3902150), wk = 0.0028249 k( 276) = ( 0.0880503 0.1525076 0.3902150), wk = 0.0028249 k( 277) = ( 0.0817610 0.1416142 0.3902150), wk = 0.0028249 k( 278) = ( 0.0754717 0.1307208 0.3902150), wk = 0.0028249 k( 279) = ( 0.0691824 0.1198274 0.3902150), wk = 0.0028249 k( 280) = ( 0.0628931 0.1089340 0.3902150), wk = 0.0028249 k( 281) = ( 0.0566038 0.0980406 0.3902150), wk = 0.0028249 k( 282) = ( 0.0503145 0.0871472 0.3902150), wk = 0.0028249 k( 283) = ( 0.0440252 0.0762538 0.3902150), wk = 0.0028249 k( 284) = ( 0.0377359 0.0653604 0.3902150), wk = 0.0028249 k( 285) = ( 0.0314465 0.0544670 0.3902150), wk = 0.0028249 k( 286) = ( 0.0251572 0.0435736 0.3902150), wk = 0.0028249 k( 287) = ( 0.0188679 0.0326802 0.3902150), wk = 0.0028249 k( 288) = ( 0.0125786 0.0217868 0.3902150), wk = 0.0028249 k( 289) = ( 0.0062893 0.0108934 0.3902150), wk = 0.0028249 k( 290) = ( 0.0000000 0.0000000 0.3902150), wk = 0.0028249 k( 291) = ( 0.5000000 0.2886751 0.3902150), wk = 0.0028249 k( 292) = ( 0.5000000 0.2886751 0.3776275), wk = 0.0028249 k( 293) = ( 0.5000000 0.2886751 0.3650399), wk = 0.0028249 k( 294) = ( 0.5000000 0.2886751 0.3524523), wk = 0.0028249 k( 295) = ( 0.5000000 0.2886751 0.3398647), wk = 0.0028249 k( 296) = ( 0.5000000 0.2886751 0.3272771), wk = 0.0028249 k( 297) = ( 0.5000000 0.2886751 0.3146895), wk = 0.0028249 k( 298) = ( 0.5000000 0.2886751 0.3021020), wk = 0.0028249 k( 299) = ( 0.5000000 0.2886751 0.2895144), wk = 0.0028249 k( 300) = ( 0.5000000 0.2886751 0.2769268), wk = 0.0028249 k( 301) = ( 0.5000000 0.2886751 0.2643392), wk = 0.0028249 k( 302) = ( 0.5000000 0.2886751 0.2517516), wk = 0.0028249 k( 303) = ( 0.5000000 0.2886751 0.2391640), wk = 0.0028249 k( 304) = ( 0.5000000 0.2886751 0.2265765), wk = 0.0028249 k( 305) = ( 0.5000000 0.2886751 0.2139889), wk = 0.0028249 k( 306) = ( 0.5000000 0.2886751 0.2014013), wk = 0.0028249 k( 307) = ( 0.5000000 0.2886751 0.1888137), wk = 0.0028249 k( 308) = ( 0.5000000 0.2886751 0.1762261), wk = 0.0028249 k( 309) = ( 0.5000000 0.2886751 0.1636386), wk = 0.0028249 k( 310) = ( 0.5000000 0.2886751 0.1510510), wk = 0.0028249 k( 311) = ( 0.5000000 0.2886751 0.1384634), wk = 0.0028249 k( 312) = ( 0.5000000 0.2886751 0.1258758), wk = 0.0028249 k( 313) = ( 0.5000000 0.2886751 0.1132882), wk = 0.0028249 k( 314) = ( 0.5000000 0.2886751 0.1007007), wk = 0.0028249 k( 315) = ( 0.5000000 0.2886751 0.0881131), wk = 0.0028249 k( 316) = ( 0.5000000 0.2886751 0.0755255), wk = 0.0028249 k( 317) = ( 0.5000000 0.2886751 0.0629379), wk = 0.0028249 k( 318) = ( 0.5000000 0.2886751 0.0503503), wk = 0.0028249 k( 319) = ( 0.5000000 0.2886751 0.0377627), wk = 0.0028249 k( 320) = ( 0.5000000 0.2886751 0.0251752), wk = 0.0028249 k( 321) = ( 0.5000000 0.2886751 0.0125876), 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 0.0125876), wk = 0.0028249 k( 325) = ( 0.3333333 0.5773503 0.0251752), wk = 0.0028249 k( 326) = ( 0.3333333 0.5773503 0.0377627), wk = 0.0028249 k( 327) = ( 0.3333333 0.5773503 0.0503503), wk = 0.0028249 k( 328) = ( 0.3333333 0.5773503 0.0629379), wk = 0.0028249 k( 329) = ( 0.3333333 0.5773503 0.0755255), wk = 0.0028249 k( 330) = ( 0.3333333 0.5773503 0.0881131), wk = 0.0028249 k( 331) = ( 0.3333333 0.5773503 0.1007007), wk = 0.0028249 k( 332) = ( 0.3333333 0.5773503 0.1132882), wk = 0.0028249 k( 333) = ( 0.3333333 0.5773503 0.1258758), wk = 0.0028249 k( 334) = ( 0.3333333 0.5773503 0.1384634), wk = 0.0028249 k( 335) = ( 0.3333333 0.5773503 0.1510510), wk = 0.0028249 k( 336) = ( 0.3333333 0.5773503 0.1636386), wk = 0.0028249 k( 337) = ( 0.3333333 0.5773503 0.1762261), wk = 0.0028249 k( 338) = ( 0.3333333 0.5773503 0.1888137), wk = 0.0028249 k( 339) = ( 0.3333333 0.5773503 0.2014013), wk = 0.0028249 k( 340) = ( 0.3333333 0.5773503 0.2139889), wk = 0.0028249 k( 341) = ( 0.3333333 0.5773503 0.2265765), wk = 0.0028249 k( 342) = ( 0.3333333 0.5773503 0.2391640), wk = 0.0028249 k( 343) = ( 0.3333333 0.5773503 0.2517516), wk = 0.0028249 k( 344) = ( 0.3333333 0.5773503 0.2643392), wk = 0.0028249 k( 345) = ( 0.3333333 0.5773503 0.2769268), wk = 0.0028249 k( 346) = ( 0.3333333 0.5773503 0.2895144), wk = 0.0028249 k( 347) = ( 0.3333333 0.5773503 0.3021020), wk = 0.0028249 k( 348) = ( 0.3333333 0.5773503 0.3146895), wk = 0.0028249 k( 349) = ( 0.3333333 0.5773503 0.3272771), wk = 0.0028249 k( 350) = ( 0.3333333 0.5773503 0.3398647), wk = 0.0028249 k( 351) = ( 0.3333333 0.5773503 0.3524523), wk = 0.0028249 k( 352) = ( 0.3333333 0.5773503 0.3650399), wk = 0.0028249 k( 353) = ( 0.3333333 0.5773503 0.3776275), wk = 0.0028249 k( 354) = ( 0.3333333 0.5773503 0.3902150), 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 0.0864197 -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 0.2704403 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 0.1949686 0.0000000), wk = 0.0028249 k( 99) = ( 0.1886792 0.1886792 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 0.1132076 -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 0.0377359 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 0.1774194), 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 0.2258065), 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 0.3225807), 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 0.0864197 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 0.2704403 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 0.1949686 0.5000000), wk = 0.0028249 k( 260) = ( 0.1886792 0.1886792 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 0.1132076 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 0.0377359 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 0.2741936), 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: 9975 G-vectors FFT dimensions: ( 25, 25, 36) Smooth grid: 6929 G-vectors FFT dimensions: ( 24, 24, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 66, 26) NL pseudopotentials 0.02 Mb ( 33, 42) Each V/rho on FFT grid 0.01 Mb ( 625) Each G-vector array 0.00 Mb ( 276) G-vector shells 0.00 Mb ( 135) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.10 Mb ( 66, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.03 Mb ( 42, 2, 26) The potential is recalculated from file : ./Se.save/charge-density.dat Starting wfc are 24 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 0.9 secs Computing kpt #: 2 total cpu time spent up to now is 1.2 secs Computing kpt #: 3 total cpu time spent up to now is 1.5 secs Computing kpt #: 4 total cpu time spent up to now is 1.7 secs Computing kpt #: 5 total cpu time spent up to now is 2.0 secs Computing kpt #: 6 total cpu time spent up to now is 2.2 secs Computing kpt #: 7 total cpu time spent up to now is 2.5 secs Computing kpt #: 8 total cpu time spent up to now is 2.7 secs Computing kpt #: 9 total cpu time spent up to now is 2.9 secs Computing kpt #: 10 total cpu time spent up to now is 3.1 secs Computing kpt #: 11 total cpu time spent up to now is 3.3 secs Computing kpt #: 12 total cpu time spent up to now is 3.4 secs Computing kpt #: 13 total cpu time spent up to now is 3.6 secs Computing kpt #: 14 total cpu time spent up to now is 3.8 secs Computing kpt #: 15 total cpu time spent up to now is 4.0 secs Computing kpt #: 16 total cpu time spent up to now is 4.1 secs Computing kpt #: 17 total cpu time spent up to now is 4.3 secs Computing kpt #: 18 total cpu time spent up to now is 4.5 secs Computing kpt #: 19 total cpu time spent up to now is 4.6 secs Computing kpt #: 20 total cpu time spent up to now is 4.8 secs Computing kpt #: 21 total cpu time spent up to now is 4.9 secs Computing kpt #: 22 total cpu time spent up to now is 5.0 secs Computing kpt #: 23 total cpu time spent up to now is 5.2 secs Computing kpt #: 24 total cpu time spent up to now is 5.3 secs Computing kpt #: 25 total cpu time spent up to now is 5.5 secs Computing kpt #: 26 total cpu time spent up to now is 5.6 secs Computing kpt #: 27 total cpu time spent up to now is 5.7 secs Computing kpt #: 28 total cpu time spent up to now is 5.9 secs Computing kpt #: 29 total cpu time spent up to now is 6.0 secs Computing kpt #: 30 total cpu time spent up to now is 6.1 secs Computing kpt #: 31 total cpu time spent up to now is 6.3 secs Computing kpt #: 32 total cpu time spent up to now is 6.4 secs Computing kpt #: 33 total cpu time spent up to now is 6.5 secs Computing kpt #: 34 total cpu time spent up to now is 6.7 secs Computing kpt #: 35 total cpu time spent up to now is 6.8 secs Computing kpt #: 36 total cpu time spent up to now is 6.9 secs Computing kpt #: 37 total cpu time spent up to now is 7.0 secs Computing kpt #: 38 total cpu time spent up to now is 7.2 secs Computing kpt #: 39 total cpu time spent up to now is 7.3 secs Computing kpt #: 40 total cpu time spent up to now is 7.4 secs Computing kpt #: 41 total cpu time spent up to now is 7.5 secs Computing kpt #: 42 total cpu time spent up to now is 7.6 secs Computing kpt #: 43 total cpu time spent up to now is 7.8 secs Computing kpt #: 44 total cpu time spent up to now is 7.9 secs Computing kpt #: 45 total cpu time spent up to now is 8.0 secs Computing kpt #: 46 total cpu time spent up to now is 8.2 secs Computing kpt #: 47 total cpu time spent up to now is 8.3 secs Computing kpt #: 48 total cpu time spent up to now is 8.4 secs Computing kpt #: 49 total cpu time spent up to now is 8.5 secs Computing kpt #: 50 total cpu time spent up to now is 8.7 secs Computing kpt #: 51 total cpu time spent up to now is 8.8 secs Computing kpt #: 52 total cpu time spent up to now is 8.9 secs Computing kpt #: 53 total cpu time spent up to now is 9.0 secs Computing kpt #: 54 total cpu time spent up to now is 9.2 secs Computing kpt #: 55 total cpu time spent up to now is 9.3 secs Computing kpt #: 56 total cpu time spent up to now is 9.4 secs Computing kpt #: 57 total cpu time spent up to now is 9.5 secs Computing kpt #: 58 total cpu time spent up to now is 9.6 secs Computing kpt #: 59 total cpu time spent up to now is 9.7 secs Computing kpt #: 60 total cpu time spent up to now is 9.9 secs Computing kpt #: 61 total cpu time spent up to now is 10.0 secs Computing kpt #: 62 total cpu time spent up to now is 10.1 secs Computing kpt #: 63 total cpu time spent up to now is 10.2 secs Computing kpt #: 64 total cpu time spent up to now is 10.3 secs Computing kpt #: 65 total cpu time spent up to now is 10.5 secs Computing kpt #: 66 total cpu time spent up to now is 10.6 secs Computing kpt #: 67 total cpu time spent up to now is 10.7 secs Computing kpt #: 68 total cpu time spent up to now is 10.8 secs Computing kpt #: 69 total cpu time spent up to now is 11.0 secs Computing kpt #: 70 total cpu time spent up to now is 11.1 secs Computing kpt #: 71 total cpu time spent up to now is 11.2 secs Computing kpt #: 72 total cpu time spent up to now is 11.4 secs Computing kpt #: 73 total cpu time spent up to now is 11.5 secs Computing kpt #: 74 total cpu time spent up to now is 11.6 secs Computing kpt #: 75 total cpu time spent up to now is 11.7 secs Computing kpt #: 76 total cpu time spent up to now is 11.9 secs Computing kpt #: 77 total cpu time spent up to now is 12.0 secs Computing kpt #: 78 total cpu time spent up to now is 12.2 secs Computing kpt #: 79 total cpu time spent up to now is 12.3 secs Computing kpt #: 80 total cpu time spent up to now is 12.4 secs Computing kpt #: 81 total cpu time spent up to now is 12.5 secs Computing kpt #: 82 total cpu time spent up to now is 12.7 secs Computing kpt #: 83 total cpu time spent up to now is 12.8 secs Computing kpt #: 84 total cpu time spent up to now is 12.9 secs Computing kpt #: 85 total cpu time spent up to now is 13.1 secs Computing kpt #: 86 total cpu time spent up to now is 13.2 secs Computing kpt #: 87 total cpu time spent up to now is 13.3 secs Computing kpt #: 88 total cpu time spent up to now is 13.5 secs Computing kpt #: 89 total cpu time spent up to now is 13.6 secs Computing kpt #: 90 total cpu time spent up to now is 13.7 secs Computing kpt #: 91 total cpu time spent up to now is 14.5 secs Computing kpt #: 92 total cpu time spent up to now is 14.7 secs Computing kpt #: 93 total cpu time spent up to now is 14.8 secs Computing kpt #: 94 total cpu time spent up to now is 14.9 secs Computing kpt #: 95 total cpu time spent up to now is 15.1 secs Computing kpt #: 96 total cpu time spent up to now is 15.2 secs Computing kpt #: 97 total cpu time spent up to now is 15.3 secs Computing kpt #: 98 total cpu time spent up to now is 15.5 secs Computing kpt #: 99 total cpu time spent up to now is 15.6 secs Computing kpt #: 100 total cpu time spent up to now is 15.8 secs Computing kpt #: 101 total cpu time spent up to now is 15.9 secs Computing kpt #: 102 total cpu time spent up to now is 16.1 secs Computing kpt #: 103 total cpu time spent up to now is 16.2 secs Computing kpt #: 104 total cpu time spent up to now is 16.4 secs Computing kpt #: 105 total cpu time spent up to now is 16.5 secs Computing kpt #: 106 total cpu time spent up to now is 16.7 secs Computing kpt #: 107 total cpu time spent up to now is 16.8 secs Computing kpt #: 108 total cpu time spent up to now is 17.0 secs Computing kpt #: 109 total cpu time spent up to now is 17.2 secs Computing kpt #: 110 total cpu time spent up to now is 17.3 secs Computing kpt #: 111 total cpu time spent up to now is 17.5 secs Computing kpt #: 112 total cpu time spent up to now is 17.7 secs Computing kpt #: 113 total cpu time spent up to now is 17.8 secs Computing kpt #: 114 total cpu time spent up to now is 18.0 secs Computing kpt #: 115 total cpu time spent up to now is 18.2 secs Computing kpt #: 116 total cpu time spent up to now is 18.4 secs Computing kpt #: 117 total cpu time spent up to now is 18.6 secs Computing kpt #: 118 total cpu time spent up to now is 18.8 secs Computing kpt #: 119 total cpu time spent up to now is 19.0 secs Computing kpt #: 120 total cpu time spent up to now is 19.2 secs Computing kpt #: 121 total cpu time spent up to now is 19.4 secs Computing kpt #: 122 total cpu time spent up to now is 19.6 secs Computing kpt #: 123 total cpu time spent up to now is 19.8 secs Computing kpt #: 124 total cpu time spent up to now is 19.9 secs Computing kpt #: 125 total cpu time spent up to now is 20.1 secs Computing kpt #: 126 total cpu time spent up to now is 20.4 secs Computing kpt #: 127 total cpu time spent up to now is 20.7 secs Computing kpt #: 128 total cpu time spent up to now is 21.4 secs Computing kpt #: 129 total cpu time spent up to now is 21.7 secs Computing kpt #: 130 total cpu time spent up to now is 21.9 secs Computing kpt #: 131 total cpu time spent up to now is 22.2 secs Computing kpt #: 132 total cpu time spent up to now is 22.5 secs Computing kpt #: 133 total cpu time spent up to now is 22.7 secs Computing kpt #: 134 total cpu time spent up to now is 22.9 secs Computing kpt #: 135 total cpu time spent up to now is 23.1 secs Computing kpt #: 136 total cpu time spent up to now is 23.3 secs Computing kpt #: 137 total cpu time spent up to now is 23.5 secs Computing kpt #: 138 total cpu time spent up to now is 23.6 secs Computing kpt #: 139 total cpu time spent up to now is 23.8 secs Computing kpt #: 140 total cpu time spent up to now is 24.0 secs Computing kpt #: 141 total cpu time spent up to now is 24.1 secs Computing kpt #: 142 total cpu time spent up to now is 24.3 secs Computing kpt #: 143 total cpu time spent up to now is 24.4 secs Computing kpt #: 144 total cpu time spent up to now is 24.6 secs Computing kpt #: 145 total cpu time spent up to now is 24.7 secs Computing kpt #: 146 total cpu time spent up to now is 24.8 secs Computing kpt #: 147 total cpu time spent up to now is 25.0 secs Computing kpt #: 148 total cpu time spent up to now is 25.1 secs Computing kpt #: 149 total cpu time spent up to now is 25.2 secs Computing kpt #: 150 total cpu time spent up to now is 25.4 secs Computing kpt #: 151 total cpu time spent up to now is 25.5 secs Computing kpt #: 152 total cpu time spent up to now is 25.6 secs Computing kpt #: 153 total cpu time spent up to now is 25.8 secs Computing kpt #: 154 total cpu time spent up to now is 25.9 secs Computing kpt #: 155 total cpu time spent up to now is 26.0 secs Computing kpt #: 156 total cpu time spent up to now is 26.2 secs Computing kpt #: 157 total cpu time spent up to now is 26.3 secs Computing kpt #: 158 total cpu time spent up to now is 26.5 secs Computing kpt #: 159 total cpu time spent up to now is 26.6 secs Computing kpt #: 160 total cpu time spent up to now is 26.7 secs Computing kpt #: 161 total cpu time spent up to now is 26.9 secs Computing kpt #: 162 total cpu time spent up to now is 27.0 secs Computing kpt #: 163 total cpu time spent up to now is 27.2 secs Computing kpt #: 164 total cpu time spent up to now is 27.3 secs Computing kpt #: 165 total cpu time spent up to now is 27.4 secs Computing kpt #: 166 total cpu time spent up to now is 27.6 secs Computing kpt #: 167 total cpu time spent up to now is 27.7 secs Computing kpt #: 168 total cpu time spent up to now is 27.8 secs Computing kpt #: 169 total cpu time spent up to now is 28.0 secs Computing kpt #: 170 total cpu time spent up to now is 28.1 secs Computing kpt #: 171 total cpu time spent up to now is 28.3 secs Computing kpt #: 172 total cpu time spent up to now is 28.5 secs Computing kpt #: 173 total cpu time spent up to now is 28.6 secs Computing kpt #: 174 total cpu time spent up to now is 28.8 secs Computing kpt #: 175 total cpu time spent up to now is 28.9 secs Computing kpt #: 176 total cpu time spent up to now is 29.1 secs Computing kpt #: 177 total cpu time spent up to now is 29.3 secs Computing kpt #: 178 total cpu time spent up to now is 29.4 secs Computing kpt #: 179 total cpu time spent up to now is 29.6 secs Computing kpt #: 180 total cpu time spent up to now is 29.8 secs Computing kpt #: 181 total cpu time spent up to now is 30.0 secs Computing kpt #: 182 total cpu time spent up to now is 30.2 secs Computing kpt #: 183 total cpu time spent up to now is 30.4 secs Computing kpt #: 184 total cpu time spent up to now is 30.5 secs Computing kpt #: 185 total cpu time spent up to now is 30.7 secs Computing kpt #: 186 total cpu time spent up to now is 30.8 secs Computing kpt #: 187 total cpu time spent up to now is 31.0 secs Computing kpt #: 188 total cpu time spent up to now is 31.1 secs Computing kpt #: 189 total cpu time spent up to now is 31.3 secs Computing kpt #: 190 total cpu time spent up to now is 31.4 secs Computing kpt #: 191 total cpu time spent up to now is 31.5 secs Computing kpt #: 192 total cpu time spent up to now is 31.7 secs Computing kpt #: 193 total cpu time spent up to now is 31.8 secs Computing kpt #: 194 total cpu time spent up to now is 31.9 secs Computing kpt #: 195 total cpu time spent up to now is 32.1 secs Computing kpt #: 196 total cpu time spent up to now is 32.2 secs Computing kpt #: 197 total cpu time spent up to now is 32.3 secs Computing kpt #: 198 total cpu time spent up to now is 32.5 secs Computing kpt #: 199 total cpu time spent up to now is 32.6 secs Computing kpt #: 200 total cpu time spent up to now is 32.7 secs Computing kpt #: 201 total cpu time spent up to now is 32.9 secs Computing kpt #: 202 total cpu time spent up to now is 33.0 secs Computing kpt #: 203 total cpu time spent up to now is 33.2 secs Computing kpt #: 204 total cpu time spent up to now is 33.3 secs Computing kpt #: 205 total cpu time spent up to now is 33.4 secs Computing kpt #: 206 total cpu time spent up to now is 33.6 secs Computing kpt #: 207 total cpu time spent up to now is 33.7 secs Computing kpt #: 208 total cpu time spent up to now is 33.8 secs Computing kpt #: 209 total cpu time spent up to now is 34.0 secs Computing kpt #: 210 total cpu time spent up to now is 34.3 secs Computing kpt #: 211 total cpu time spent up to now is 34.4 secs Computing kpt #: 212 total cpu time spent up to now is 34.6 secs Computing kpt #: 213 total cpu time spent up to now is 34.7 secs Computing kpt #: 214 total cpu time spent up to now is 34.9 secs Computing kpt #: 215 total cpu time spent up to now is 35.0 secs Computing kpt #: 216 total cpu time spent up to now is 35.1 secs Computing kpt #: 217 total cpu time spent up to now is 35.3 secs Computing kpt #: 218 total cpu time spent up to now is 35.4 secs Computing kpt #: 219 total cpu time spent up to now is 35.5 secs Computing kpt #: 220 total cpu time spent up to now is 35.7 secs Computing kpt #: 221 total cpu time spent up to now is 35.8 secs Computing kpt #: 222 total cpu time spent up to now is 36.0 secs Computing kpt #: 223 total cpu time spent up to now is 36.1 secs Computing kpt #: 224 total cpu time spent up to now is 36.3 secs Computing kpt #: 225 total cpu time spent up to now is 36.4 secs Computing kpt #: 226 total cpu time spent up to now is 36.5 secs Computing kpt #: 227 total cpu time spent up to now is 36.7 secs Computing kpt #: 228 total cpu time spent up to now is 36.8 secs Computing kpt #: 229 total cpu time spent up to now is 37.0 secs Computing kpt #: 230 total cpu time spent up to now is 37.1 secs Computing kpt #: 231 total cpu time spent up to now is 37.3 secs Computing kpt #: 232 total cpu time spent up to now is 37.4 secs Computing kpt #: 233 total cpu time spent up to now is 37.6 secs Computing kpt #: 234 total cpu time spent up to now is 37.7 secs Computing kpt #: 235 total cpu time spent up to now is 37.8 secs Computing kpt #: 236 total cpu time spent up to now is 38.0 secs Computing kpt #: 237 total cpu time spent up to now is 38.1 secs Computing kpt #: 238 total cpu time spent up to now is 38.3 secs Computing kpt #: 239 total cpu time spent up to now is 38.4 secs Computing kpt #: 240 total cpu time spent up to now is 38.6 secs Computing kpt #: 241 total cpu time spent up to now is 38.7 secs Computing kpt #: 242 total cpu time spent up to now is 38.9 secs Computing kpt #: 243 total cpu time spent up to now is 39.0 secs Computing kpt #: 244 total cpu time spent up to now is 39.2 secs Computing kpt #: 245 total cpu time spent up to now is 39.3 secs Computing kpt #: 246 total cpu time spent up to now is 39.5 secs Computing kpt #: 247 total cpu time spent up to now is 39.6 secs Computing kpt #: 248 total cpu time spent up to now is 39.7 secs Computing kpt #: 249 total cpu time spent up to now is 39.9 secs Computing kpt #: 250 total cpu time spent up to now is 40.0 secs Computing kpt #: 251 total cpu time spent up to now is 40.1 secs Computing kpt #: 252 total cpu time spent up to now is 40.3 secs Computing kpt #: 253 total cpu time spent up to now is 40.4 secs Computing kpt #: 254 total cpu time spent up to now is 40.6 secs Computing kpt #: 255 total cpu time spent up to now is 40.7 secs Computing kpt #: 256 total cpu time spent up to now is 40.8 secs Computing kpt #: 257 total cpu time spent up to now is 41.0 secs Computing kpt #: 258 total cpu time spent up to now is 41.1 secs Computing kpt #: 259 total cpu time spent up to now is 41.3 secs Computing kpt #: 260 total cpu time spent up to now is 41.4 secs Computing kpt #: 261 total cpu time spent up to now is 41.5 secs Computing kpt #: 262 total cpu time spent up to now is 41.7 secs Computing kpt #: 263 total cpu time spent up to now is 41.8 secs Computing kpt #: 264 total cpu time spent up to now is 42.0 secs Computing kpt #: 265 total cpu time spent up to now is 42.2 secs Computing kpt #: 266 total cpu time spent up to now is 42.3 secs Computing kpt #: 267 total cpu time spent up to now is 42.5 secs Computing kpt #: 268 total cpu time spent up to now is 42.7 secs Computing kpt #: 269 total cpu time spent up to now is 42.8 secs Computing kpt #: 270 total cpu time spent up to now is 43.0 secs Computing kpt #: 271 total cpu time spent up to now is 43.2 secs Computing kpt #: 272 total cpu time spent up to now is 43.4 secs Computing kpt #: 273 total cpu time spent up to now is 43.6 secs Computing kpt #: 274 total cpu time spent up to now is 43.7 secs Computing kpt #: 275 total cpu time spent up to now is 43.9 secs Computing kpt #: 276 total cpu time spent up to now is 44.1 secs Computing kpt #: 277 total cpu time spent up to now is 44.2 secs Computing kpt #: 278 total cpu time spent up to now is 44.4 secs Computing kpt #: 279 total cpu time spent up to now is 44.5 secs Computing kpt #: 280 total cpu time spent up to now is 44.7 secs Computing kpt #: 281 total cpu time spent up to now is 44.8 secs Computing kpt #: 282 total cpu time spent up to now is 45.0 secs Computing kpt #: 283 total cpu time spent up to now is 45.1 secs Computing kpt #: 284 total cpu time spent up to now is 45.3 secs Computing kpt #: 285 total cpu time spent up to now is 45.4 secs Computing kpt #: 286 total cpu time spent up to now is 45.5 secs Computing kpt #: 287 total cpu time spent up to now is 45.7 secs Computing kpt #: 288 total cpu time spent up to now is 45.8 secs Computing kpt #: 289 total cpu time spent up to now is 46.0 secs Computing kpt #: 290 total cpu time spent up to now is 46.1 secs Computing kpt #: 291 total cpu time spent up to now is 46.2 secs Computing kpt #: 292 total cpu time spent up to now is 46.4 secs Computing kpt #: 293 total cpu time spent up to now is 46.5 secs Computing kpt #: 294 total cpu time spent up to now is 46.7 secs Computing kpt #: 295 total cpu time spent up to now is 46.8 secs Computing kpt #: 296 total cpu time spent up to now is 46.9 secs Computing kpt #: 297 total cpu time spent up to now is 47.0 secs Computing kpt #: 298 total cpu time spent up to now is 47.2 secs Computing kpt #: 299 total cpu time spent up to now is 47.3 secs Computing kpt #: 300 total cpu time spent up to now is 47.4 secs Computing kpt #: 301 total cpu time spent up to now is 47.6 secs Computing kpt #: 302 total cpu time spent up to now is 47.7 secs Computing kpt #: 303 total cpu time spent up to now is 47.8 secs Computing kpt #: 304 total cpu time spent up to now is 47.9 secs Computing kpt #: 305 total cpu time spent up to now is 48.1 secs Computing kpt #: 306 total cpu time spent up to now is 48.2 secs Computing kpt #: 307 total cpu time spent up to now is 48.3 secs Computing kpt #: 308 total cpu time spent up to now is 48.4 secs Computing kpt #: 309 total cpu time spent up to now is 48.6 secs Computing kpt #: 310 total cpu time spent up to now is 48.7 secs Computing kpt #: 311 total cpu time spent up to now is 48.8 secs Computing kpt #: 312 total cpu time spent up to now is 49.0 secs Computing kpt #: 313 total cpu time spent up to now is 49.1 secs Computing kpt #: 314 total cpu time spent up to now is 49.2 secs Computing kpt #: 315 total cpu time spent up to now is 49.3 secs Computing kpt #: 316 total cpu time spent up to now is 49.5 secs Computing kpt #: 317 total cpu time spent up to now is 49.6 secs Computing kpt #: 318 total cpu time spent up to now is 49.7 secs Computing kpt #: 319 total cpu time spent up to now is 49.8 secs Computing kpt #: 320 total cpu time spent up to now is 49.9 secs Computing kpt #: 321 total cpu time spent up to now is 50.1 secs Computing kpt #: 322 total cpu time spent up to now is 50.2 secs Computing kpt #: 323 total cpu time spent up to now is 50.3 secs Computing kpt #: 324 total cpu time spent up to now is 50.5 secs Computing kpt #: 325 total cpu time spent up to now is 50.6 secs Computing kpt #: 326 total cpu time spent up to now is 50.7 secs Computing kpt #: 327 total cpu time spent up to now is 50.9 secs Computing kpt #: 328 total cpu time spent up to now is 51.0 secs Computing kpt #: 329 total cpu time spent up to now is 51.2 secs Computing kpt #: 330 total cpu time spent up to now is 51.3 secs Computing kpt #: 331 total cpu time spent up to now is 51.4 secs Computing kpt #: 332 total cpu time spent up to now is 51.6 secs Computing kpt #: 333 total cpu time spent up to now is 51.7 secs Computing kpt #: 334 total cpu time spent up to now is 51.9 secs Computing kpt #: 335 total cpu time spent up to now is 52.0 secs Computing kpt #: 336 total cpu time spent up to now is 52.2 secs Computing kpt #: 337 total cpu time spent up to now is 52.3 secs Computing kpt #: 338 total cpu time spent up to now is 52.5 secs Computing kpt #: 339 total cpu time spent up to now is 52.7 secs Computing kpt #: 340 total cpu time spent up to now is 52.9 secs Computing kpt #: 341 total cpu time spent up to now is 53.1 secs Computing kpt #: 342 total cpu time spent up to now is 53.2 secs Computing kpt #: 343 total cpu time spent up to now is 53.3 secs Computing kpt #: 344 total cpu time spent up to now is 53.5 secs Computing kpt #: 345 total cpu time spent up to now is 53.6 secs Computing kpt #: 346 total cpu time spent up to now is 53.8 secs Computing kpt #: 347 total cpu time spent up to now is 53.9 secs Computing kpt #: 348 total cpu time spent up to now is 54.1 secs Computing kpt #: 349 total cpu time spent up to now is 54.2 secs Computing kpt #: 350 total cpu time spent up to now is 54.4 secs Computing kpt #: 351 total cpu time spent up to now is 54.5 secs Computing kpt #: 352 total cpu time spent up to now is 54.6 secs Computing kpt #: 353 total cpu time spent up to now is 54.8 secs Computing kpt #: 354 total cpu time spent up to now is 55.0 secs ethr = 5.56E-08, avg # of iterations = 16.9 total cpu time spent up to now is 55.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 855 PWs) bands (ev): -9.5207 -9.5207 -5.1635 -5.1635 -5.1623 -5.1623 3.0990 3.0990 3.3812 3.3812 3.5323 3.5323 4.9532 4.9532 4.9729 4.9729 6.3959 6.3959 8.4118 8.4118 8.6336 8.6336 9.2109 9.2109 13.2935 13.2935 k = 0.0109 0.0063-0.0000 ( 867 PWs) bands (ev): -9.5198 -9.5198 -5.1636 -5.1635 -5.1624 -5.1620 3.0724 3.1073 3.3770 3.3788 3.5121 3.5475 4.9544 4.9586 4.9786 4.9826 6.3951 6.3972 8.4088 8.4118 8.6314 8.6314 9.2060 9.2138 13.2909 13.2941 k = 0.0217 0.0126-0.0000 ( 867 PWs) bands (ev): -9.5172 -9.5171 -5.1644 -5.1641 -5.1619 -5.1613 3.0309 3.0943 3.3621 3.3752 3.4872 3.5581 4.9558 4.9770 4.9953 5.0108 6.3948 6.3990 8.4036 8.4092 8.6252 8.6257 9.2002 9.2155 13.2874 13.2922 k = 0.0326 0.0188-0.0000 ( 867 PWs) bands (ev): -9.5127 -9.5127 -5.1659 -5.1653 -5.1606 -5.1599 2.9773 3.0600 3.3354 3.3729 3.4573 3.5646 4.9602 5.0016 5.0247 5.0554 6.3949 6.4008 8.3961 8.4035 8.6153 8.6170 9.1934 9.2160 13.2822 13.2881 k = 0.0435 0.0251-0.0000 ( 867 PWs) bands (ev): -9.5065 -9.5065 -5.1681 -5.1672 -5.1588 -5.1579 2.9138 3.0070 3.2989 3.3713 3.4216 3.5671 4.9687 5.0246 5.0717 5.1115 6.3950 6.4023 8.3866 8.3949 8.6022 8.6063 9.1861 9.2154 13.2754 13.2821 k = 0.0543 0.0314-0.0000 ( 867 PWs) bands (ev): -9.4985 -9.4985 -5.1710 -5.1697 -5.1564 -5.1554 2.8422 2.9395 3.2554 3.3678 3.3811 3.5654 4.9814 5.0485 5.1302 5.1759 6.3944 6.4029 8.3748 8.3839 8.5869 8.5947 9.1787 9.2141 13.2676 13.2749 k = 0.0652 0.0377-0.0000 ( 868 PWs) bands (ev): -9.4888 -9.4887 -5.1745 -5.1730 -5.1534 -5.1523 2.7639 2.8613 3.2074 3.3321 3.3652 3.5592 4.9978 5.0738 5.1959 5.2452 6.3926 6.4017 8.3607 8.3718 8.5703 8.5833 9.1715 9.2124 13.2588 13.2665 k = 0.0761 0.0439-0.0000 ( 868 PWs) bands (ev): -9.4774 -9.4773 -5.1788 -5.1770 -5.1499 -5.1486 2.6807 2.7756 3.1562 3.2811 3.3571 3.5486 5.0175 5.1002 5.2655 5.3169 6.3886 6.3981 8.3447 8.3601 8.5535 8.5729 9.1653 9.2106 13.2488 13.2556 k = 0.0870 0.0502-0.0000 ( 872 PWs) bands (ev): -9.4642 -9.4641 -5.1838 -5.1818 -5.1459 -5.1445 2.5935 2.6847 3.1027 3.2265 3.3459 3.5336 5.0399 5.1273 5.3362 5.3882 6.3813 6.3913 8.3282 8.3499 8.5375 8.5641 9.1603 9.2091 13.2325 13.2403 k = 0.0978 0.0565-0.0000 ( 872 PWs) bands (ev): -9.4494 -9.4492 -5.1896 -5.1874 -5.1413 -5.1398 2.5039 2.5906 3.0477 3.1695 3.3313 3.5145 5.0642 5.1544 5.4057 5.4572 6.3697 6.3803 8.3133 8.3426 8.5230 8.5573 9.1569 9.2083 13.2048 13.2188 k = 0.1087 0.0628-0.0000 ( 874 PWs) bands (ev): -9.4329 -9.4327 -5.1964 -5.1939 -5.1363 -5.1346 2.4127 2.4949 2.9914 3.1108 3.3134 3.4919 5.0898 5.1811 5.4720 5.5215 6.3528 6.3645 8.3019 8.3396 8.5105 8.5527 9.1555 9.2084 13.1674 13.1856 k = 0.1196 0.0690-0.0000 ( 880 PWs) bands (ev): -9.4147 -9.4146 -5.2040 -5.2013 -5.1308 -5.1290 2.3209 2.3986 2.9342 3.0509 3.2925 3.4661 5.1157 5.2067 5.5334 5.5794 6.3301 6.3433 8.2958 8.3423 8.5001 8.5507 9.1567 9.2100 13.1206 13.1414 k = 0.1304 0.0753-0.0000 ( 880 PWs) bands (ev): -9.3950 -9.3948 -5.2127 -5.2098 -5.1248 -5.1229 2.2294 2.3028 2.8765 2.9904 3.2691 3.4377 5.1415 5.2309 5.5885 5.6288 6.3015 6.3165 8.2959 8.3520 8.4919 8.5518 9.1610 9.2137 13.0665 13.0890 k = 0.1413 0.0816-0.0000 ( 878 PWs) bands (ev): -9.3737 -9.3735 -5.2224 -5.2193 -5.1184 -5.1164 2.1389 2.2083 2.8184 2.9296 3.2434 3.4072 5.1661 5.2530 5.6361 5.6679 6.2678 6.2846 8.3028 8.3691 8.4860 8.5562 9.1689 9.2202 13.0052 13.0289 k = 0.1522 0.0879-0.0000 ( 878 PWs) bands (ev): -9.3508 -9.3506 -5.2333 -5.2301 -5.1116 -5.1095 2.0499 2.1156 2.7601 2.8688 3.2157 3.3749 5.1887 5.2725 5.6748 5.6943 6.2305 6.2489 8.3156 8.3930 8.4828 8.5644 9.1815 9.2303 12.9376 12.9621 k = 0.1630 0.0941-0.0000 ( 870 PWs) bands (ev): -9.3265 -9.3263 -5.2454 -5.2420 -5.1044 -5.1021 1.9631 2.0253 2.7020 2.8083 3.1865 3.3414 5.2081 5.2891 5.7014 5.7077 6.1915 6.2123 8.3332 8.4211 8.4840 8.5767 9.1997 9.2453 12.8650 12.8901 k = 0.1739 0.1004-0.0000 ( 866 PWs) bands (ev): -9.3008 -9.3005 -5.2587 -5.2552 -5.0968 -5.0945 1.8788 1.9379 2.6441 2.7483 3.1560 3.3070 5.2225 5.3024 5.6976 5.7229 6.1533 6.1784 8.3534 8.4456 8.4953 8.5932 9.2248 9.2665 12.7883 12.8137 k = 0.1848 0.1067-0.0000 ( 864 PWs) bands (ev): -9.2736 -9.2734 -5.2733 -5.2697 -5.0888 -5.0865 1.7976 1.8537 2.5866 2.6890 3.1246 3.2720 5.2296 5.3119 5.6726 5.7285 6.1181 6.1510 8.3742 8.4574 8.5234 8.6133 9.2581 9.2955 12.7081 12.7336 k = 0.1957 0.1130-0.0000 ( 860 PWs) bands (ev): -9.2452 -9.2450 -5.2893 -5.2856 -5.0806 -5.0782 1.7196 1.7731 2.5297 2.6305 3.0927 3.2367 5.2265 5.3169 5.6312 5.7226 6.0886 6.1313 8.3940 8.4624 8.5603 8.6359 9.3012 9.3339 12.6264 12.6519 k = 0.2065 0.1192-0.0000 ( 860 PWs) bands (ev): -9.2156 -9.2153 -5.3068 -5.3030 -5.0721 -5.0696 1.6452 1.6963 2.4736 2.5730 3.0604 3.2016 5.2103 5.3145 5.5794 5.7071 6.0660 6.1180 8.4117 8.4662 8.5976 8.6589 9.3552 9.3833 12.5435 12.5687 k = 0.2174 0.1255-0.0000 ( 864 PWs) bands (ev): -9.1847 -9.1845 -5.3256 -5.3217 -5.0634 -5.0609 1.5747 1.6236 2.4184 2.5166 3.0280 3.1667 5.1789 5.2978 5.5278 5.6862 6.0499 6.1088 8.4266 8.4706 8.6317 8.6806 9.4205 9.4443 12.4600 12.4849 k = 0.2283 0.1318-0.0000 ( 864 PWs) bands (ev): -9.1528 -9.1526 -5.3459 -5.3420 -5.0545 -5.0519 1.5083 1.5551 2.3642 2.4615 2.9959 3.1325 5.1317 5.2572 5.4892 5.6643 6.0383 6.1019 8.4384 8.4765 8.6610 8.6995 9.4972 9.5172 12.3768 12.4014 k = 0.2391 0.1381-0.0000 ( 860 PWs) bands (ev): -9.1199 -9.1196 -5.3675 -5.3636 -5.0454 -5.0428 1.4462 1.4910 2.3113 2.4078 2.9643 3.0991 5.0695 5.1898 5.4686 5.6443 6.0294 6.0960 8.4474 8.4841 8.6850 8.7149 9.5842 9.6012 12.2946 12.3188 k = 0.2500 0.1443-0.0000 ( 866 PWs) bands (ev): -9.0862 -9.0858 -5.3906 -5.3867 -5.0362 -5.0336 1.3883 1.4314 2.2596 2.3555 2.9334 3.0667 4.9944 5.1033 5.4601 5.6270 6.0217 6.0902 8.4539 8.4925 8.7037 8.7270 9.6800 9.6947 12.2134 12.2371 k = 0.2609 0.1506-0.0000 ( 862 PWs) bands (ev): -9.0516 -9.0512 -5.4150 -5.4111 -5.0269 -5.0243 1.3350 1.3765 2.2093 2.3049 2.9035 3.0355 4.9092 5.0059 5.4571 5.6123 6.0146 6.0842 8.4588 8.5013 8.7175 8.7360 9.7832 9.7962 12.1340 12.1571 k = 0.2717 0.1569-0.0000 ( 862 PWs) bands (ev): -9.0163 -9.0160 -5.4408 -5.4369 -5.0176 -5.0151 1.2861 1.3261 2.1606 2.2558 2.8748 3.0058 4.8163 4.9024 5.4559 5.5993 6.0075 6.0777 8.4627 8.5097 8.7271 8.7430 9.8921 9.9038 12.0566 12.0792 k = 0.2826 0.1632-0.0000 ( 866 PWs) bands (ev): -8.9805 -8.9802 -5.4677 -5.4639 -5.0083 -5.0058 1.2417 1.2804 2.1135 2.2085 2.8475 2.9777 4.7180 4.7954 5.4550 5.5873 6.0004 6.0707 8.4659 8.5173 8.7329 8.7485 10.0051 10.0159 11.9816 12.0035 k = 0.2935 0.1694-0.0000 ( 866 PWs) bands (ev): -8.9443 -8.9440 -5.4957 -5.4920 -4.9991 -4.9966 1.2018 1.2392 2.0682 2.1629 2.8217 2.9514 4.6161 4.6866 5.4535 5.5756 5.9933 6.0633 8.4686 8.5238 8.7360 8.7527 10.1208 10.1310 11.9092 11.9304 k = 0.3043 0.1757-0.0000 ( 868 PWs) bands (ev): -8.9079 -8.9076 -5.5247 -5.5211 -4.9899 -4.9875 1.1662 1.2025 2.0248 2.1192 2.7978 2.9270 4.5118 4.5771 5.4511 5.5639 5.9863 6.0555 8.4708 8.5291 8.7372 8.7559 10.2380 10.2477 11.8396 11.8601 k = 0.3152 0.1820-0.0000 ( 868 PWs) bands (ev): -8.8714 -8.8710 -5.5545 -5.5509 -4.9809 -4.9786 1.1350 1.1702 1.9833 2.0774 2.7760 2.9048 4.4064 4.4679 5.4477 5.5519 5.9794 6.0475 8.4726 8.5331 8.7374 8.7580 10.3555 10.3648 11.7731 11.7927 k = 0.3261 0.1883-0.0000 ( 864 PWs) bands (ev): -8.8350 -8.8346 -5.5848 -5.5814 -4.9721 -4.9699 1.1079 1.1421 1.9439 2.0375 2.7563 2.8849 4.3006 4.3596 5.4434 5.5395 5.9730 6.0393 8.4741 8.5358 8.7371 8.7592 10.4726 10.4816 11.7097 11.7286 k = 0.3370 0.1945-0.0000 ( 864 PWs) bands (ev): -8.7989 -8.7985 -5.6156 -5.6123 -4.9636 -4.9614 1.0847 1.1180 1.9066 1.9995 2.7392 2.8674 4.1953 4.2527 5.4383 5.5268 5.9668 6.0310 8.4752 8.5371 8.7365 8.7597 10.5877 10.5964 11.6497 11.6676 k = 0.3478 0.2008-0.0000 ( 864 PWs) bands (ev): -8.7633 -8.7629 -5.6465 -5.6434 -4.9553 -4.9532 1.0654 1.0978 1.8717 1.9636 2.7247 2.8526 4.0911 4.1477 5.4325 5.5137 5.9612 6.0227 8.4759 8.5371 8.7358 8.7596 10.7002 10.7086 11.5931 11.6101 k = 0.3587 0.2071-0.0000 ( 868 PWs) bands (ev): -8.7284 -8.7280 -5.6773 -5.6743 -4.9474 -4.9454 1.0495 1.0810 1.8391 1.9296 2.7131 2.8406 3.9884 4.0451 5.4261 5.5004 5.9560 6.0145 8.4763 8.5359 8.7353 8.7591 10.8094 10.8174 11.5400 11.5561 k = 0.3696 0.2134-0.0000 ( 870 PWs) bands (ev): -8.6945 -8.6941 -5.7077 -5.7049 -4.9399 -4.9380 1.0368 1.0675 1.8090 1.8976 2.7046 2.8315 3.8878 3.9452 5.4194 5.4872 5.9514 6.0064 8.4765 8.5337 8.7350 8.7582 10.9143 10.9220 11.4905 11.5056 k = 0.3804 0.2196-0.0000 ( 872 PWs) bands (ev): -8.6618 -8.6615 -5.7374 -5.7348 -4.9327 -4.9310 1.0272 1.0569 1.7815 1.8677 2.6996 2.8256 3.7898 3.8485 5.4127 5.4740 5.9473 5.9986 8.4766 8.5306 8.7349 8.7572 11.0142 11.0216 11.4449 11.4589 k = 0.3913 0.2259-0.0000 ( 872 PWs) bands (ev): -8.6306 -8.6303 -5.7660 -5.7636 -4.9260 -4.9244 1.0202 1.0487 1.7568 1.8397 2.6981 2.8229 3.6948 3.7551 5.4061 5.4612 5.9438 5.9911 8.4765 8.5270 8.7351 8.7559 11.1083 11.1153 11.4031 11.4161 k = 0.4022 0.2322-0.0000 ( 878 PWs) bands (ev): -8.6013 -8.6009 -5.7934 -5.7912 -4.9199 -4.9184 1.0154 1.0427 1.7348 1.8137 2.7004 2.8237 3.6032 3.6655 5.3996 5.4486 5.9408 5.9839 8.4764 8.5226 8.7352 8.7544 11.1956 11.2025 11.3649 11.3769 k = 0.4130 0.2385-0.0000 ( 878 PWs) bands (ev): -8.5739 -8.5736 -5.8190 -5.8170 -4.9143 -4.9129 1.0127 1.0385 1.7158 1.7897 2.7068 2.8281 3.5153 3.5800 5.3937 5.4369 5.9384 5.9771 8.4764 8.5182 8.7357 8.7530 11.2738 11.2820 11.3321 11.3438 k = 0.4239 0.2447-0.0000 ( 882 PWs) bands (ev): -8.5490 -8.5487 -5.8426 -5.8409 -4.9092 -4.9080 1.0117 1.0356 1.6997 1.7676 2.7174 2.8360 3.4317 3.4989 5.3884 5.4258 5.9366 5.9707 8.4765 8.5135 8.7363 8.7516 11.2970 11.3063 11.3534 11.3590 k = 0.4348 0.2510-0.0000 ( 876 PWs) bands (ev): -8.5266 -8.5264 -5.8639 -5.8623 -4.9047 -4.9037 1.0120 1.0336 1.6866 1.7476 2.7323 2.8476 3.3529 3.4225 5.3839 5.4157 5.9354 5.9648 8.4770 8.5089 8.7370 8.7502 11.2730 11.2809 11.4169 11.4209 k = 0.4457 0.2573-0.0000 ( 876 PWs) bands (ev): -8.5072 -8.5069 -5.8824 -5.8812 -4.9009 -4.9000 1.0133 1.0322 1.6766 1.7295 2.7516 2.8624 3.2795 3.3511 5.3802 5.4066 5.9347 5.9593 8.4776 8.5043 8.7378 8.7488 11.2514 11.2580 11.4723 11.4758 k = 0.4565 0.2636-0.0000 ( 880 PWs) bands (ev): -8.4909 -8.4907 -5.8981 -5.8970 -4.8977 -4.8970 1.0153 1.0311 1.6697 1.7135 2.7753 2.8799 3.2126 3.2851 5.3775 5.3984 5.9346 5.9543 8.4784 8.5000 8.7386 8.7475 11.2336 11.2390 11.5186 11.5214 k = 0.4674 0.2698-0.0000 ( 872 PWs) bands (ev): -8.4779 -8.4778 -5.9105 -5.9097 -4.8951 -4.8946 1.0177 1.0300 1.6658 1.6995 2.8031 2.8982 3.1546 3.2251 5.3759 5.3916 5.9351 5.9500 8.4797 8.4959 8.7396 8.7462 11.2200 11.2240 11.5552 11.5574 k = 0.4783 0.2761-0.0000 ( 874 PWs) bands (ev): -8.4685 -8.4684 -5.9195 -5.9189 -4.8933 -4.8929 1.0203 1.0287 1.6648 1.6877 2.8342 2.9127 3.1102 3.1721 5.3754 5.3859 5.9361 5.9461 8.4814 8.4922 8.7406 8.7450 11.2103 11.2130 11.5817 11.5832 k = 0.4891 0.2824-0.0000 ( 870 PWs) bands (ev): -8.4628 -8.4628 -5.9249 -5.9246 -4.8921 -4.8920 1.0228 1.0271 1.6666 1.6782 2.8668 2.9142 3.0890 3.1280 5.3762 5.3814 5.9378 5.9427 8.4835 8.4889 8.7417 8.7439 11.2048 11.2062 11.5980 11.5987 k = 0.5000 0.2887-0.0000 ( 872 PWs) bands (ev): -8.4609 -8.4609 -5.9266 -5.9266 -4.8917 -4.8917 1.0251 1.0251 1.6711 1.6711 2.8965 2.8965 3.0973 3.0973 5.3781 5.3781 5.9400 5.9400 8.4859 8.4859 8.7427 8.7427 11.2034 11.2034 11.6036 11.6036 k = 0.5000 0.2887-0.0000 ( 872 PWs) bands (ev): -8.4609 -8.4609 -5.9266 -5.9266 -4.8917 -4.8917 1.0251 1.0251 1.6711 1.6711 2.8965 2.8965 3.0973 3.0973 5.3781 5.3781 5.9400 5.9400 8.4859 8.4859 8.7427 8.7427 11.2034 11.2034 11.6036 11.6036 k = 0.4938 0.2994-0.0000 ( 872 PWs) bands (ev): -8.4605 -8.4604 -5.9260 -5.9258 -4.8930 -4.8929 1.0251 1.0266 1.6691 1.6709 2.8977 2.8977 3.0974 3.0988 5.3719 5.3749 5.9307 5.9326 8.4894 8.4920 8.7518 8.7526 11.2094 11.2094 11.6021 11.6022 k = 0.4877 0.3101-0.0000 ( 876 PWs) bands (ev): -8.4591 -8.4591 -5.9240 -5.9237 -4.8968 -4.8965 1.0266 1.0297 1.6647 1.6684 2.9014 2.9015 3.0992 3.1019 5.3564 5.3624 5.9051 5.9088 8.5026 8.5075 8.7793 8.7809 11.2269 11.2270 11.5977 11.5978 k = 0.4815 0.3208-0.0000 ( 878 PWs) bands (ev): -8.4569 -8.4568 -5.9207 -5.9203 -4.9030 -4.9026 1.0296 1.0343 1.6582 1.6637 2.9075 2.9077 3.1027 3.1067 5.3317 5.3407 5.8645 5.8698 8.5253 8.5324 8.8241 8.8265 11.2560 11.2561 11.5904 11.5906 k = 0.4753 0.3314-0.0000 ( 882 PWs) bands (ev): -8.4538 -8.4537 -5.9161 -5.9155 -4.9116 -4.9110 1.0341 1.0404 1.6496 1.6570 2.9160 2.9163 3.1077 3.1131 5.2984 5.3101 5.8103 5.8172 8.5575 8.5665 8.8845 8.8877 11.2960 11.2962 11.5802 11.5806 k = 0.4691 0.3421-0.0000 ( 878 PWs) bands (ev): -8.4498 -8.4497 -5.9101 -5.9094 -4.9226 -4.9219 1.0401 1.0481 1.6393 1.6484 2.9268 2.9272 3.1144 3.1211 5.2569 5.2714 5.7448 5.7530 8.5991 8.6096 8.9585 8.9627 11.3463 11.3468 11.5674 11.5681 k = 0.4630 0.3528-0.0000 ( 874 PWs) bands (ev): -8.4450 -8.4449 -5.9028 -5.9019 -4.9359 -4.9350 1.0476 1.0572 1.6273 1.6381 2.9398 2.9404 3.1226 3.1308 5.2078 5.2249 5.6699 5.6791 8.6495 8.6613 9.0440 9.0490 11.4055 11.4069 11.5521 11.5537 k = 0.4568 0.3635-0.0000 ( 874 PWs) bands (ev): -8.4394 -8.4393 -5.8942 -5.8932 -4.9515 -4.9504 1.0563 1.0677 1.6140 1.6264 2.9548 2.9557 3.1323 3.1420 5.1518 5.1714 5.5875 5.5977 8.7082 8.7210 9.1385 9.1442 11.4688 11.4735 11.5363 11.5414 k = 0.4506 0.3742-0.0000 ( 874 PWs) bands (ev): -8.4331 -8.4329 -5.8844 -5.8832 -4.9692 -4.9680 1.0664 1.0796 1.5996 1.6136 2.9718 2.9730 3.1435 3.1547 5.0895 5.1115 5.4995 5.5104 8.7748 8.7885 9.2402 9.2465 11.4970 11.5043 11.5617 11.5695 k = 0.4444 0.3849-0.0000 ( 874 PWs) bands (ev): -8.4261 -8.4259 -5.8733 -5.8719 -4.9889 -4.9876 1.0777 1.0928 1.5843 1.5999 2.9907 2.9922 3.1561 3.1689 5.0217 5.0461 5.4077 5.4191 8.8488 8.8632 9.3471 9.3541 11.4799 11.4838 11.6429 11.6474 k = 0.4383 0.3956-0.0000 ( 870 PWs) bands (ev): -8.4184 -8.4182 -5.8609 -5.8594 -5.0107 -5.0092 1.0901 1.1072 1.5686 1.5855 3.0113 3.0132 3.1700 3.1845 4.9492 4.9758 5.3135 5.3252 8.9297 8.9446 9.4577 9.4653 11.4549 11.4580 11.7333 11.7371 k = 0.4321 0.4063-0.0000 ( 870 PWs) bands (ev): -8.4102 -8.4100 -5.8474 -5.8458 -5.0342 -5.0326 1.1035 1.1226 1.5525 1.5708 3.0336 3.0358 3.1852 3.2015 4.8726 4.9015 5.2182 5.2300 9.0167 9.0319 9.5702 9.5783 11.4264 11.4292 11.8292 11.8328 k = 0.4259 0.4170-0.0000 ( 870 PWs) bands (ev): -8.4015 -8.4014 -5.8328 -5.8309 -5.0595 -5.0577 1.1178 1.1391 1.5363 1.5560 3.0573 3.0601 3.2015 3.2198 4.7927 4.8239 5.1228 5.1347 9.1091 9.1246 9.6833 9.6918 11.3953 11.3980 11.9294 11.9330 k = 0.4198 0.4277-0.0000 ( 866 PWs) bands (ev): -8.3925 -8.3923 -5.8170 -5.8150 -5.0863 -5.0844 1.1329 1.1565 1.5203 1.5413 3.0826 3.0858 3.2189 3.2394 4.7102 4.7436 5.0286 5.0403 9.2061 9.2218 9.7957 9.8047 11.3619 11.3646 12.0329 12.0366 k = 0.4136 0.4384-0.0000 ( 866 PWs) bands (ev): -8.3831 -8.3829 -5.8001 -5.7980 -5.1145 -5.1124 1.1486 1.1746 1.5047 1.5269 3.1091 3.1129 3.2372 3.2600 4.6259 4.6615 4.9363 4.9476 9.3068 9.3226 9.9057 9.9151 11.3266 11.3293 12.1381 12.1420 k = 0.4074 0.4491-0.0000 ( 862 PWs) bands (ev): -8.3735 -8.3733 -5.7823 -5.7800 -5.1438 -5.1416 1.1648 1.1934 1.4896 1.5129 3.1368 3.1413 3.2563 3.2817 4.5404 4.5781 4.8468 4.8577 9.4104 9.4262 10.0123 10.0222 11.2896 11.2926 12.2442 12.2482 k = 0.4012 0.4597-0.0000 ( 866 PWs) bands (ev): -8.3639 -8.3637 -5.7634 -5.7610 -5.1743 -5.1719 1.1812 1.2126 1.4751 1.4995 3.1655 3.1707 3.2759 3.3042 4.4544 4.4941 4.7609 4.7713 9.5157 9.5316 10.1140 10.1244 11.2514 11.2545 12.3494 12.3536 k = 0.3951 0.4704-0.0000 ( 864 PWs) bands (ev): -8.3543 -8.3541 -5.7436 -5.7410 -5.2054 -5.2029 1.1976 1.2320 1.4615 1.4867 3.1951 3.2011 3.2960 3.3277 4.3686 4.4101 4.6795 4.6892 9.6218 9.6377 10.2097 10.2206 11.2123 11.2157 12.4529 12.4571 k = 0.3889 0.4811-0.0000 ( 862 PWs) bands (ev): -8.3449 -8.3447 -5.7230 -5.7203 -5.2372 -5.2345 1.2138 1.2515 1.4488 1.4747 3.2254 3.2322 3.3163 3.3518 4.2836 4.3267 4.6031 4.6121 9.7277 9.7435 10.2977 10.3091 11.1733 11.1770 12.5528 12.5571 k = 0.3827 0.4918-0.0000 ( 864 PWs) bands (ev): -8.3357 -8.3355 -5.7016 -5.6987 -5.2694 -5.2666 1.2296 1.2708 1.4371 1.4635 3.2559 3.2635 3.3368 3.3765 4.2001 4.2445 4.5328 4.5410 9.8317 9.8474 10.3765 10.3884 11.1351 11.1391 12.6470 12.6513 k = 0.3765 0.5025-0.0000 ( 864 PWs) bands (ev): -8.3271 -8.3269 -5.6795 -5.6764 -5.3017 -5.2987 1.2445 1.2898 1.4264 1.4531 3.2863 3.2946 3.3575 3.4019 4.1190 4.1641 4.4691 4.4764 9.9327 9.9484 10.4442 10.4565 11.0993 11.1036 12.7340 12.7380 k = 0.3704 0.5132-0.0000 ( 860 PWs) bands (ev): -8.3190 -8.3189 -5.6566 -5.6534 -5.3338 -5.3307 1.2585 1.3081 1.4169 1.4435 3.3162 3.3245 3.3785 3.4280 4.0411 4.0863 4.4129 4.4191 10.0296 10.0452 10.4986 10.5111 11.0677 11.0723 12.8118 12.8154 k = 0.3642 0.5239-0.0000 ( 858 PWs) bands (ev): -8.3117 -8.3116 -5.6332 -5.6299 -5.3656 -5.3623 1.2709 1.3255 1.4086 1.4346 3.3448 3.3520 3.4001 3.4546 3.9675 4.0118 4.3647 4.3699 10.1207 10.1363 10.5372 10.5497 11.0424 11.0471 12.8783 12.8814 k = 0.3580 0.5346-0.0000 ( 854 PWs) bands (ev): -8.3054 -8.3053 -5.6093 -5.6058 -5.3968 -5.3933 1.2817 1.3417 1.4015 1.4264 3.3714 3.3760 3.4219 3.4818 3.9001 3.9417 4.3251 4.3292 10.2047 10.2205 10.5584 10.5702 11.0256 11.0298 12.9322 12.9346 k = 0.3519 0.5453-0.0000 ( 854 PWs) bands (ev): -8.3002 -8.3001 -5.5850 -5.5814 -5.4271 -5.4234 1.2902 1.3565 1.3958 1.4188 3.3953 3.3960 3.4420 3.5087 3.8414 3.8776 4.2945 4.2974 10.2798 10.2959 10.5619 10.5722 11.0174 11.0208 12.9726 12.9742 k = 0.3457 0.5560-0.0000 ( 854 PWs) bands (ev): -8.2962 -8.2962 -5.5603 -5.5566 -5.4563 -5.4524 1.2964 1.3695 1.3913 1.4118 3.4129 3.4160 3.4558 3.5335 3.7957 3.8225 4.2731 4.2749 10.3438 10.3609 10.5510 10.5589 11.0159 11.0181 12.9998 13.0007 k = 0.3395 0.5667-0.0000 ( 854 PWs) bands (ev): -8.2937 -8.2937 -5.5354 -5.5316 -5.4840 -5.4799 1.3001 1.3800 1.3881 1.4060 3.4279 3.4327 3.4574 3.5520 3.7685 3.7818 4.2607 4.2615 10.3920 10.4115 10.5328 10.5368 11.0176 11.0187 13.0150 13.0153 k = 0.3333 0.5774-0.0000 ( 852 PWs) bands (ev): -8.2929 -8.2929 -5.5112 -5.5093 -5.5093 -5.5030 1.3012 1.3857 1.3857 1.4031 3.4411 3.4442 3.4442 3.5586 3.7633 3.7633 4.2569 4.2569 10.4120 10.4341 10.5228 10.5228 11.0192 11.0192 13.0198 13.0198 k = 0.3333 0.5774-0.0000 ( 852 PWs) bands (ev): -8.2929 -8.2929 -5.5112 -5.5093 -5.5093 -5.5030 1.3012 1.3857 1.3857 1.4031 3.4411 3.4442 3.4442 3.5586 3.7633 3.7633 4.2569 4.2569 10.4120 10.4341 10.5228 10.5228 11.0192 11.0192 13.0198 13.0198 k = 0.3270 0.5665-0.0000 ( 856 PWs) bands (ev): -8.2938 -8.2938 -5.5351 -5.5310 -5.4846 -5.4802 1.3001 1.3839 1.3839 1.4059 3.4143 3.4464 3.4572 3.5547 3.7704 3.7781 4.2607 4.2613 10.3930 10.4123 10.5336 10.5350 11.0170 11.0178 13.0156 13.0157 k = 0.3208 0.5556-0.0000 ( 852 PWs) bands (ev): -8.2968 -8.2967 -5.5577 -5.5534 -5.4590 -5.4545 1.2971 1.3781 1.3821 1.4107 3.3781 3.4343 3.4734 3.5534 3.7968 3.8069 4.2723 4.2732 10.3514 10.3679 10.5512 10.5543 11.0104 11.0118 13.0046 13.0047 k = 0.3145 0.5447-0.0000 ( 852 PWs) bands (ev): -8.3018 -8.3017 -5.5780 -5.5735 -5.4335 -5.4289 1.2926 1.3710 1.3800 1.4147 3.3394 3.4091 3.4919 3.5624 3.8340 3.8446 4.2909 4.2918 10.3004 10.3155 10.5636 10.5673 10.9983 11.0001 12.9880 12.9885 k = 0.3082 0.5338-0.0000 ( 856 PWs) bands (ev): -8.3091 -8.3090 -5.5959 -5.5912 -5.4082 -5.4036 1.2868 1.3632 1.3774 1.4173 3.3014 3.3781 3.5133 3.5798 3.8774 3.8879 4.3155 4.3161 10.2450 10.2594 10.5676 10.5713 10.9804 10.9824 12.9667 12.9676 k = 0.3019 0.5229-0.0000 ( 856 PWs) bands (ev): -8.3188 -8.3186 -5.6111 -5.6063 -5.3833 -5.3785 1.2801 1.3548 1.3744 1.4185 3.2661 3.3467 3.5385 3.6034 3.9248 3.9353 4.3453 4.3455 10.1870 10.2011 10.5627 10.5661 10.9566 10.9587 12.9420 12.9436 k = 0.2956 0.5120-0.0000 ( 856 PWs) bands (ev): -8.3307 -8.3305 -5.6236 -5.6186 -5.3588 -5.3539 1.2726 1.3460 1.3709 1.4188 3.2344 3.3175 3.5677 3.6321 3.9752 3.9856 4.3791 4.3795 10.1275 10.1415 10.5491 10.5522 10.9271 10.9291 12.9144 12.9167 k = 0.2893 0.5011-0.0000 ( 856 PWs) bands (ev): -8.3451 -8.3449 -5.6333 -5.6282 -5.3349 -5.3299 1.2645 1.3367 1.3674 1.4182 3.2068 3.2916 3.6013 3.6656 4.0278 4.0384 4.4163 4.4175 10.0670 10.0813 10.5275 10.5303 10.8921 10.8940 12.8846 12.8876 k = 0.2830 0.4902-0.0000 ( 856 PWs) bands (ev): -8.3619 -8.3616 -5.6402 -5.6349 -5.3115 -5.3065 1.2559 1.3272 1.3640 1.4173 3.1837 3.2697 3.6392 3.7036 4.0823 4.0932 4.4565 4.4586 10.0060 10.0207 10.4985 10.5009 10.8520 10.8537 12.8531 12.8568 k = 0.2767 0.4793-0.0000 ( 856 PWs) bands (ev): -8.3811 -8.3807 -5.6443 -5.6389 -5.2890 -5.2839 1.2471 1.3176 1.3612 1.4165 3.1651 3.2518 3.6815 3.7461 4.1386 4.1499 4.4994 4.5026 9.9450 9.9602 10.4627 10.4649 10.8073 10.8087 12.8204 12.8246 k = 0.2704 0.4684-0.0000 ( 856 PWs) bands (ev): -8.4025 -8.4022 -5.6456 -5.6401 -5.2672 -5.2621 1.2383 1.3081 1.3593 1.4162 3.1509 3.2382 3.7280 3.7928 4.1964 4.2082 4.5445 4.5488 9.8840 9.8999 10.4207 10.4229 10.7583 10.7594 12.7868 12.7916 k = 0.2642 0.4575-0.0000 ( 854 PWs) bands (ev): -8.4262 -8.4258 -5.6443 -5.6387 -5.2464 -5.2412 1.2297 1.2989 1.3589 1.4168 3.1411 3.2286 3.7786 3.8436 4.2556 4.2681 4.5915 4.5971 9.8236 9.8402 10.3732 10.3754 10.7056 10.7063 12.7533 12.7585 k = 0.2579 0.4466-0.0000 ( 858 PWs) bands (ev): -8.4520 -8.4516 -5.6405 -5.6347 -5.2266 -5.2213 1.2216 1.2903 1.3602 1.4188 3.1352 3.2227 3.8327 3.8980 4.3161 4.3294 4.6401 4.6471 9.7637 9.7813 10.3206 10.3229 10.6495 10.6498 12.7197 12.7252 k = 0.2516 0.4357-0.0000 ( 856 PWs) bands (ev): -8.4797 -8.4793 -5.6342 -5.6284 -5.2079 -5.2026 1.2142 1.2825 1.3637 1.4227 3.1331 3.2205 3.8903 3.9559 4.3779 4.3921 4.6902 4.6987 9.7048 9.7232 10.2633 10.2660 10.5904 10.5906 12.6872 12.6929 k = 0.2453 0.4248-0.0000 ( 856 PWs) bands (ev): -8.5092 -8.5088 -5.6257 -5.6198 -5.1903 -5.1850 1.2080 1.2759 1.3697 1.4287 3.1345 3.2215 3.9508 4.0168 4.4407 4.4560 4.7415 4.7517 9.6467 9.6662 10.2017 10.2047 10.5285 10.5291 12.6558 12.6616 k = 0.2390 0.4139-0.0000 ( 856 PWs) bands (ev): -8.5404 -8.5399 -5.6152 -5.6092 -5.1740 -5.1686 1.2031 1.2708 1.3784 1.4374 3.1389 3.2255 4.0139 4.0803 4.5046 4.5212 4.7941 4.8060 9.5897 9.6103 10.1359 10.1395 10.4645 10.4654 12.6263 12.6321 k = 0.2327 0.4031-0.0000 ( 856 PWs) bands (ev): -8.5730 -8.5726 -5.6028 -5.5968 -5.1588 -5.1535 1.2001 1.2674 1.3902 1.4489 3.1460 3.2321 4.0791 4.1461 4.5694 4.5874 4.8477 4.8616 9.5339 9.5555 10.0662 10.0705 10.3985 10.3998 12.5991 12.6048 k = 0.2264 0.3922-0.0000 ( 856 PWs) bands (ev): -8.6069 -8.6065 -5.5888 -5.5827 -5.1450 -5.1397 1.1991 1.2662 1.4053 1.4635 3.1554 3.2409 4.1461 4.2137 4.6350 4.6546 4.9024 4.9184 9.4794 9.5022 9.9929 9.9980 10.3314 10.3330 12.5749 12.5805 k = 0.2201 0.3813-0.0000 ( 856 PWs) bands (ev): -8.6419 -8.6414 -5.5734 -5.5673 -5.1325 -5.1272 1.2004 1.2674 1.4238 1.4816 3.1667 3.2516 4.2142 4.2825 4.7013 4.7226 4.9583 4.9765 9.4261 9.4502 9.9160 9.9220 10.2632 10.2651 12.5540 12.5592 k = 0.2138 0.3704-0.0000 ( 858 PWs) bands (ev): -8.6778 -8.6773 -5.5568 -5.5507 -5.1214 -5.1161 1.2045 1.2713 1.4460 1.5033 3.1795 3.2639 4.2829 4.3520 4.7681 4.7913 5.0153 5.0359 9.3743 9.3995 9.8358 9.8428 10.1945 10.1966 12.5366 12.5415 k = 0.2075 0.3595-0.0000 ( 858 PWs) bands (ev): -8.7144 -8.7139 -5.5392 -5.5331 -5.1115 -5.1063 1.2115 1.2781 1.4720 1.5287 3.1936 3.2774 4.3516 4.4216 4.8353 4.8605 5.0736 5.0967 9.3238 9.3502 9.7524 9.7605 10.1255 10.1276 12.5233 12.5277 k = 0.2013 0.3486-0.0000 ( 856 PWs) bands (ev): -8.7515 -8.7511 -5.5208 -5.5147 -5.1030 -5.0979 1.2218 1.2883 1.5018 1.5579 3.2086 3.2919 4.4198 4.4907 4.9030 4.9301 5.1334 5.1590 9.2747 9.3022 9.6661 9.6754 10.0565 10.0587 12.5144 12.5183 k = 0.1950 0.3377-0.0000 ( 860 PWs) bands (ev): -8.7890 -8.7886 -5.5019 -5.4958 -5.0959 -5.0908 1.2355 1.3019 1.5354 1.5910 3.2242 3.3070 4.4868 4.5586 4.9709 4.9998 5.1948 5.2228 9.2269 9.2554 9.5770 9.5877 9.9879 9.9899 12.5099 12.5132 k = 0.1887 0.3268-0.0000 ( 864 PWs) bands (ev): -8.8267 -8.8263 -5.4826 -5.4766 -5.0900 -5.0850 1.2528 1.3193 1.5730 1.6281 3.2401 3.3226 4.5520 4.6246 5.0390 5.0693 5.2577 5.2880 9.1803 9.2097 9.4855 9.4975 9.9201 9.9217 12.5101 12.5128 k = 0.1824 0.3159-0.0000 ( 864 PWs) bands (ev): -8.8644 -8.8640 -5.4631 -5.4571 -5.0854 -5.0805 1.2741 1.3405 1.6145 1.6691 3.2561 3.3383 4.6147 4.6879 5.1074 5.1387 5.3223 5.3546 9.1350 9.1649 9.3920 9.4056 9.8537 9.8546 12.5151 12.5172 k = 0.1761 0.3050-0.0000 ( 862 PWs) bands (ev): -8.9020 -8.9016 -5.4436 -5.4377 -5.0819 -5.0772 1.2993 1.3658 1.6598 1.7140 3.2720 3.3541 4.6744 4.7480 5.1761 5.2078 5.3885 5.4224 9.0907 9.1208 9.2971 9.3124 9.7889 9.7889 12.5250 12.5264 k = 0.1698 0.2941-0.0000 ( 860 PWs) bands (ev): -8.9393 -8.9390 -5.4242 -5.4184 -5.0796 -5.0750 1.3286 1.3953 1.7090 1.7628 3.2877 3.3697 4.7305 4.8043 5.2448 5.2762 5.4560 5.4911 9.0474 9.0771 9.2011 9.2184 9.7249 9.7262 12.5395 12.5403 k = 0.1635 0.2832-0.0000 ( 856 PWs) bands (ev): -8.9763 -8.9759 -5.4051 -5.3993 -5.0784 -5.0739 1.3622 1.4291 1.7619 1.8154 3.3028 3.3850 4.7826 4.8564 5.3133 5.3438 5.5244 5.5603 9.0046 9.0328 9.1051 9.1251 9.6630 9.6660 12.5587 12.5588 k = 0.1572 0.2723-0.0000 ( 856 PWs) bands (ev): -9.0127 -9.0123 -5.3864 -5.3807 -5.0782 -5.0738 1.4000 1.4672 1.8183 1.8715 3.3174 3.3999 4.8303 4.9040 5.3811 5.4101 5.5933 5.6294 8.9614 8.9851 9.0106 9.0359 9.6037 9.6088 12.5817 12.5823 k = 0.1509 0.2614-0.0000 ( 864 PWs) bands (ev): -9.0484 -9.0481 -5.3682 -5.3626 -5.0789 -5.0747 1.4421 1.5097 1.8782 1.9312 3.3313 3.4142 4.8735 4.9470 5.4473 5.4743 5.6623 5.6981 8.9046 8.9194 8.9315 8.9657 9.5473 9.5549 12.6084 12.6097 k = 0.1447 0.2505-0.0000 ( 863 PWs) bands (ev): -9.0834 -9.0831 -5.3505 -5.3451 -5.0804 -5.0764 1.4886 1.5567 1.9414 1.9942 3.3444 3.4280 4.9121 4.9854 5.5112 5.5359 5.7308 5.7658 8.8172 8.8349 8.8860 8.9169 9.4942 9.5049 12.6395 12.6414 k = 0.1384 0.2397-0.0000 ( 867 PWs) bands (ev): -9.1176 -9.1173 -5.3336 -5.3284 -5.0828 -5.0789 1.5393 1.6080 2.0077 2.0603 3.3566 3.4410 4.9461 5.0192 5.5715 5.5935 5.7983 5.8320 8.7285 8.7486 8.8457 8.8730 9.4446 9.4589 12.6738 12.6764 k = 0.1321 0.2288-0.0000 ( 867 PWs) bands (ev): -9.1508 -9.1505 -5.3174 -5.3123 -5.0857 -5.0820 1.5943 1.6637 2.0769 2.1294 3.3679 3.4535 4.9756 5.0486 5.6266 5.6457 5.8645 5.8963 8.6439 8.6658 8.8069 8.8306 9.3990 9.4172 12.7114 12.7147 k = 0.1258 0.2179-0.0000 ( 867 PWs) bands (ev): -9.1830 -9.1827 -5.3020 -5.2971 -5.0893 -5.0857 1.6535 1.7238 2.1487 2.2011 3.3783 3.4652 5.0008 5.0737 5.6750 5.6911 5.9288 5.9581 8.5650 8.5883 8.7695 8.7892 9.3574 9.3799 12.7519 12.7558 k = 0.1195 0.2070-0.0000 ( 867 PWs) bands (ev): -9.2140 -9.2138 -5.2874 -5.2827 -5.0934 -5.0900 1.7167 1.7880 2.2229 2.2753 3.3877 3.4763 5.0217 5.0947 5.7148 5.7281 5.9908 6.0172 8.4934 8.5177 8.7337 8.7490 9.3200 9.3470 12.7942 12.7988 k = 0.1132 0.1961-0.0000 ( 863 PWs) bands (ev): -9.2439 -9.2436 -5.2736 -5.2691 -5.0978 -5.0946 1.7838 1.8562 2.2991 2.3516 3.3961 3.4866 5.0386 5.1117 5.7444 5.7550 6.0502 6.0731 8.4305 8.4555 8.6999 8.7106 9.2870 9.3184 12.8385 12.8436 k = 0.1069 0.1852-0.0000 ( 863 PWs) bands (ev): -9.2725 -9.2722 -5.2608 -5.2565 -5.1026 -5.0995 1.8546 1.9283 2.3771 2.4297 3.4035 3.4963 5.0515 5.1247 5.7619 5.7705 6.1062 6.1255 8.3773 8.4027 8.6685 8.6744 9.2580 9.2938 12.8830 12.8887 k = 0.1006 0.1743-0.0000 ( 871 PWs) bands (ev): -9.2997 -9.2995 -5.2488 -5.2447 -5.1076 -5.1047 1.9288 2.0041 2.4564 2.5091 3.4099 3.5053 5.0607 5.1340 5.7663 5.7733 6.1583 6.1739 8.3348 8.3601 8.6400 8.6411 9.2330 9.2730 12.9273 12.9335 k = 0.0943 0.1634-0.0000 ( 871 PWs) bands (ev): -9.3256 -9.3254 -5.2377 -5.2338 -5.1127 -5.1100 2.0061 2.0832 2.5368 2.5896 3.4153 3.5137 5.0664 5.1396 5.7571 5.7632 6.2061 6.2180 8.3036 8.3283 8.6116 8.6152 9.2120 9.2557 12.9713 12.9780 k = 0.0881 0.1525-0.0000 ( 875 PWs) bands (ev): -9.3500 -9.3499 -5.2275 -5.2239 -5.1180 -5.1154 2.0863 2.1654 2.6176 2.6707 3.4197 3.5216 5.0686 5.1416 5.7341 5.7401 6.2489 6.2572 8.2834 8.3070 8.5864 8.5944 9.1948 9.2418 13.0139 13.0209 k = 0.0818 0.1416-0.0000 ( 879 PWs) bands (ev): -9.3730 -9.3728 -5.2181 -5.2147 -5.1232 -5.1208 2.1690 2.2502 2.6985 2.7518 3.4231 3.5289 5.0676 5.1401 5.6980 5.7044 6.2863 6.2912 8.2737 8.2956 8.5661 8.5780 9.1813 9.2308 13.0544 13.0617 k = 0.0755 0.1307-0.0000 ( 881 PWs) bands (ev): -9.3944 -9.3942 -5.2096 -5.2064 -5.1283 -5.1261 2.2536 2.3373 2.7789 2.8324 3.4255 3.5357 5.0636 5.1353 5.6501 5.6575 6.3182 6.3198 8.2734 8.2928 8.5513 8.5662 9.1713 9.2226 13.0923 13.0998 k = 0.0692 0.1198-0.0000 ( 877 PWs) bands (ev): -9.4142 -9.4141 -5.2019 -5.1990 -5.1332 -5.1312 2.3398 2.4261 2.8581 2.9119 3.4270 3.5421 5.0569 5.1273 5.5919 5.6007 6.3431 6.3444 8.2808 8.2972 8.5422 8.5590 9.1648 9.2169 13.1273 13.1350 k = 0.0629 0.1089-0.0000 ( 877 PWs) bands (ev): -9.4325 -9.4323 -5.1949 -5.1923 -5.1380 -5.1361 2.4267 2.5159 2.9354 2.9895 3.4276 3.5479 5.0478 5.1163 5.5255 5.5358 6.3612 6.3650 8.2939 8.3067 8.5388 8.5562 9.1612 9.2132 13.1588 13.1665 k = 0.0566 0.0980-0.0000 ( 873 PWs) bands (ev): -9.4491 -9.4489 -5.1887 -5.1863 -5.1424 -5.1408 2.5137 2.6058 3.0101 3.0644 3.4274 3.5534 5.0367 5.1025 5.4531 5.4651 6.3746 6.3805 8.3110 8.3195 8.5411 8.5577 9.1606 9.2114 13.1868 13.1943 k = 0.0503 0.0871-0.0000 ( 873 PWs) bands (ev): -9.4640 -9.4639 -5.1832 -5.1811 -5.1465 -5.1450 2.5999 2.6948 3.0810 3.1356 3.4265 3.5582 5.0240 5.0864 5.3771 5.3906 6.3839 6.3913 8.3300 8.3339 8.5483 8.5628 9.1624 9.2109 13.2109 13.2182 k = 0.0440 0.0763-0.0000 ( 869 PWs) bands (ev): -9.4772 -9.4771 -5.1785 -5.1766 -5.1503 -5.1490 2.6844 2.7816 3.1473 3.2018 3.4255 3.5623 5.0105 5.0683 5.3002 5.3147 6.3898 6.3981 8.3486 8.3491 8.5595 8.5711 9.1663 9.2116 13.2315 13.2385 k = 0.0377 0.0654-0.0000 ( 867 PWs) bands (ev): -9.4887 -9.4886 -5.1744 -5.1728 -5.1536 -5.1524 2.7658 2.8644 3.2076 3.2611 3.4253 3.5655 4.9969 5.0489 5.2250 5.2400 6.3932 6.4017 8.3626 8.3668 8.5733 8.5817 9.1720 9.2128 13.2488 13.2554 k = 0.0314 0.0545-0.0000 ( 867 PWs) bands (ev): -9.4984 -9.4984 -5.1709 -5.1697 -5.1564 -5.1555 2.8428 2.9405 3.2607 3.3107 3.4285 3.5674 4.9839 5.0288 5.1545 5.1689 6.3946 6.4028 8.3754 8.3821 8.5883 8.5936 9.1788 9.2143 13.2626 13.2688 k = 0.0252 0.0436-0.0000 ( 867 PWs) bands (ev): -9.5064 -9.5064 -5.1681 -5.1671 -5.1588 -5.1580 2.9138 3.0070 3.3052 3.3455 3.4397 3.5672 4.9725 5.0087 5.0918 5.1042 6.3950 6.4023 8.3867 8.3944 8.6028 8.6057 9.1861 9.2154 13.2735 13.2791 k = 0.0189 0.0327-0.0000 ( 867 PWs) bands (ev): -9.5127 -9.5126 -5.1659 -5.1653 -5.1606 -5.1599 2.9771 3.0598 3.3400 3.3639 3.4614 3.5644 4.9637 4.9894 5.0405 5.0489 6.3949 6.4008 8.3961 8.4034 8.6155 8.6167 9.1934 9.2160 13.2817 13.2868 k = 0.0126 0.0218-0.0000 ( 867 PWs) bands (ev): -9.5171 -9.5171 -5.1644 -5.1641 -5.1619 -5.1613 3.0307 3.0942 3.3640 3.3728 3.4876 3.5581 4.9580 4.9715 5.0037 5.0061 6.3948 6.3990 8.4035 8.4091 8.6252 8.6256 9.2002 9.2155 13.2873 13.2918 k = 0.0063 0.0109-0.0000 ( 867 PWs) bands (ev): -9.5198 -9.5198 -5.1636 -5.1635 -5.1624 -5.1620 3.0723 3.1073 3.3773 3.3785 3.5121 3.5475 4.9550 4.9578 4.9794 4.9820 6.3951 6.3973 8.4088 8.4118 8.6314 8.6314 9.2060 9.2138 13.2909 13.2941 k = 0.0000 0.0000 0.0000 ( 855 PWs) bands (ev): -9.5207 -9.5207 -5.1635 -5.1635 -5.1623 -5.1623 3.0990 3.0990 3.3812 3.3812 3.5323 3.5323 4.9532 4.9532 4.9729 4.9729 6.3959 6.3959 8.4118 8.4118 8.6336 8.6336 9.2109 9.2109 13.2935 13.2935 k = 0.0000 0.0000 0.0000 ( 855 PWs) bands (ev): -9.5207 -9.5207 -5.1635 -5.1635 -5.1623 -5.1623 3.0990 3.0990 3.3812 3.3812 3.5323 3.5323 4.9532 4.9532 4.9729 4.9729 6.3959 6.3959 8.4118 8.4118 8.6336 8.6336 9.2109 9.2109 13.2935 13.2935 k = 0.0000 0.0000 0.0126 ( 867 PWs) bands (ev): -9.5195 -9.5194 -5.2857 -5.2843 -5.0409 -5.0399 3.0944 3.1045 3.3374 3.4231 3.4902 3.5732 4.9450 4.9630 4.9656 4.9816 6.3935 6.3964 8.4090 8.4098 8.6261 8.6356 9.2072 9.2072 13.2864 13.2927 k = 0.0000 0.0000 0.0252 ( 867 PWs) bands (ev): -9.5158 -9.5156 -5.4073 -5.4058 -4.9180 -4.9171 3.0903 3.1111 3.2918 3.4475 3.4634 3.6130 4.9385 4.9599 4.9745 4.9919 6.3891 6.3950 8.4021 8.4037 8.6139 8.6327 9.1971 9.1972 13.2858 13.2946 k = 0.0000 0.0000 0.0378 ( 867 PWs) bands (ev): -9.5096 -9.5094 -5.5283 -5.5266 -4.7949 -4.7943 3.0862 3.1189 3.2447 3.4048 3.5018 3.6513 4.9338 4.9557 4.9875 5.0035 6.3829 6.3918 8.3911 8.3932 8.5969 8.6247 9.1805 9.1807 13.2896 13.3013 k = 0.0000 0.0000 0.0504 ( 867 PWs) bands (ev): -9.5009 -9.5006 -5.6485 -5.6467 -4.6718 -4.6714 3.0810 3.1281 3.1959 3.3630 3.5384 3.6880 4.9310 4.9531 5.0019 5.0166 6.3747 6.3866 8.3764 8.3785 8.5755 8.6119 9.1577 9.1581 13.2959 13.3106 k = 0.0000 0.0000 0.0629 ( 867 PWs) bands (ev): -9.4898 -9.4894 -5.7678 -5.7659 -4.5488 -4.5486 3.0732 3.1387 3.1456 3.3238 3.5730 3.7230 4.9301 4.9522 5.0176 5.0308 6.3647 6.3794 8.3583 8.3601 8.5502 8.5946 9.1290 9.1299 13.3021 13.3198 k = 0.0000 0.0000 0.0755 ( 867 PWs) bands (ev): -9.4761 -9.4757 -5.8861 -5.8842 -4.4262 -4.4262 3.0606 3.0938 3.1507 3.2895 3.6056 3.7562 4.9312 4.9530 5.0346 5.0464 6.3527 6.3704 8.3371 8.3381 8.5214 8.5732 9.0950 9.0964 13.3055 13.3260 k = 0.0000 0.0000 0.0881 ( 867 PWs) bands (ev): -9.4600 -9.4594 -6.0035 -6.0014 -4.3043 -4.3040 3.0402 3.0406 3.1642 3.2630 3.6361 3.7874 4.9344 4.9554 5.0528 5.0630 6.3389 6.3594 8.3131 8.3134 8.4896 8.5483 9.0563 9.0584 13.3036 13.3264 k = 0.0000 0.0000 0.1007 ( 867 PWs) bands (ev): -9.4414 -9.4408 -6.1197 -6.1175 -4.1830 -4.1825 2.9862 3.0103 3.1792 3.2461 3.6645 3.8167 4.9396 4.9596 5.0720 5.0807 6.3231 6.3465 8.2856 8.2876 8.4553 8.5203 9.0134 9.0164 13.2940 13.3186 k = 0.0000 0.0000 0.1133 ( 867 PWs) bands (ev): -9.4203 -9.4196 -6.2347 -6.2324 -4.0626 -4.0618 2.9305 2.9712 3.1956 3.2385 3.6907 3.8438 4.9469 4.9656 5.0922 5.0993 6.3054 6.3316 8.2560 8.2602 8.4190 8.4898 8.9669 8.9711 13.2755 13.3010 k = 0.0000 0.0000 0.1259 ( 867 PWs) bands (ev): -9.3968 -9.3960 -6.3484 -6.3461 -3.9433 -3.9423 2.8739 2.9249 3.2134 3.2384 3.7147 3.8688 4.9562 4.9732 5.1131 5.1188 6.2859 6.3148 8.2247 8.2316 8.3812 8.4573 8.9176 8.9231 13.2469 13.2723 k = 0.0000 0.0000 0.1385 ( 855 PWs) bands (ev): -9.3707 -9.3699 -6.4608 -6.4584 -3.8254 -3.8241 2.8163 2.8735 3.2327 3.2439 3.7363 3.8914 4.9678 4.9829 5.1348 5.1391 6.2645 6.2962 8.1928 8.2023 8.3426 8.4238 8.8658 8.8730 13.2109 13.2357 k = 0.0000 0.0000 0.1511 ( 861 PWs) bands (ev): -9.3423 -9.3413 -6.5718 -6.5693 -3.7091 -3.7075 2.7579 2.8184 3.2533 3.2534 3.7555 3.9116 4.9816 4.9943 5.1570 5.1598 6.2412 6.2755 8.1603 8.1724 8.3032 8.3893 8.8120 8.8211 13.1661 13.1897 k = 0.0000 0.0000 0.1636 ( 861 PWs) bands (ev): -9.3113 -9.3103 -6.6813 -6.6788 -3.5948 -3.5929 2.6990 2.7609 3.2659 3.2752 3.7723 3.9293 4.9976 5.0077 5.1795 5.1810 6.2161 6.2529 8.1280 8.1427 8.2638 8.3548 8.7570 8.7683 13.1159 13.1380 k = 0.0000 0.0000 0.1762 ( 855 PWs) bands (ev): -9.2780 -9.2769 -6.7892 -6.7867 -3.4826 -3.4805 2.6398 2.7018 3.2809 3.2983 3.7867 3.9444 5.0158 5.0230 5.2024 5.2026 6.1893 6.2285 8.0964 8.1133 8.2248 8.3206 8.7013 8.7151 13.0616 13.0820 k = 0.0000 0.0000 0.1888 ( 855 PWs) bands (ev): -9.2421 -9.2410 -6.8956 -6.8931 -3.3730 -3.3707 2.5806 2.6417 3.2978 3.3227 3.7985 3.9567 5.0361 5.0403 5.2242 5.2252 6.1607 6.2022 8.0658 8.0846 8.1866 8.2870 8.6453 8.6619 13.0044 13.0230 k = 0.0000 0.0000 0.2014 ( 855 PWs) bands (ev): -9.2039 -9.2027 -7.0003 -6.9978 -3.2663 -3.2637 2.5217 2.5812 3.3163 3.3482 3.8077 3.9663 5.0585 5.0595 5.2459 5.2480 6.1304 6.1741 8.0368 8.0569 8.1493 8.2547 8.5894 8.6091 12.9460 12.9627 k = 0.0000 0.0000 0.2140 ( 867 PWs) bands (ev): -9.1633 -9.1619 -7.1034 -7.1009 -3.1630 -3.1602 2.4633 2.5206 3.3362 3.3746 3.8142 3.9729 5.0807 5.0830 5.2672 5.2704 6.0984 6.1441 8.0095 8.0302 8.1134 8.2236 8.5339 8.5571 12.8870 12.9021 k = 0.0000 0.0000 0.2266 ( 867 PWs) bands (ev): -9.1202 -9.1188 -7.2047 -7.2022 -3.0633 -3.0603 2.4059 2.4607 3.3574 3.4021 3.8184 3.9767 5.1038 5.1094 5.2882 5.2925 6.0651 6.1125 7.9847 8.0049 8.0792 8.1945 8.4793 8.5064 12.8293 12.8427 k = 0.0000 0.0000 0.2392 ( 861 PWs) bands (ev): -9.0747 -9.0732 -7.3043 -7.3017 -2.9678 -2.9647 2.3500 2.4018 3.3797 3.4305 3.8200 3.9777 5.1290 5.1378 5.3087 5.3141 6.0303 6.0794 7.9626 7.9812 8.0470 8.1676 8.4259 8.4572 12.7733 12.7851 k = 0.0000 0.0000 0.2518 ( 866 PWs) bands (ev): -9.0268 -9.0253 -7.4020 -7.3995 -2.8770 -2.8738 2.2959 2.3444 3.4028 3.4596 3.8192 3.9757 5.1559 5.1679 5.3285 5.3349 5.9943 6.0447 7.9431 7.9590 8.0167 8.1427 8.3739 8.4098 12.7191 12.7294 k = 0.0000 0.0000 0.2643 ( 866 PWs) bands (ev): -8.9766 -8.9750 -7.4979 -7.4953 -2.7914 -2.7881 2.2441 2.2891 3.4267 3.4893 3.8159 3.9709 5.1847 5.1996 5.3473 5.3547 5.9570 6.0087 7.9269 7.9387 7.9889 8.1205 8.3237 8.3646 12.6685 12.6775 k = 0.0000 0.0000 0.2769 ( 866 PWs) bands (ev): -8.9240 -8.9223 -7.5918 -7.5893 -2.7114 -2.7083 2.1952 2.2363 3.4511 3.5195 3.8102 3.9633 5.2152 5.2328 5.3650 5.3736 5.9187 5.9713 7.9139 7.9203 7.9634 8.1010 8.2754 8.3217 12.6214 12.6291 k = 0.0000 0.0000 0.2895 ( 866 PWs) bands (ev): -8.8690 -8.8673 -7.6838 -7.6813 -2.6378 -2.6347 2.1496 2.1868 3.4760 3.5501 3.8023 3.9530 5.2473 5.2671 5.3813 5.3915 5.8795 5.9328 7.9038 7.9043 7.9405 8.0844 8.2293 8.2814 12.5782 12.5848 k = 0.0000 0.0000 0.3021 ( 866 PWs) bands (ev): -8.8117 -8.8099 -7.7739 -7.7714 -2.5710 -2.5681 2.1080 2.1410 3.5011 3.5809 3.7922 3.9400 5.2810 5.3022 5.3962 5.4083 5.8395 5.8933 7.8894 7.8983 7.9201 8.0709 8.1855 8.2439 12.5394 12.5449 k = 0.0000 0.0000 0.3147 ( 866 PWs) bands (ev): -8.7521 -8.7502 -7.8619 -7.8595 -2.5116 -2.5089 2.0709 2.0995 3.5264 3.6119 3.7801 3.9246 5.3162 5.3375 5.4094 5.4246 5.7988 5.8529 7.8770 7.8959 7.9023 8.0605 8.1443 8.2093 12.5051 12.5097 k = 0.0000 0.0000 0.3273 ( 866 PWs) bands (ev): -8.6901 -8.6882 -7.9479 -7.9455 -2.4602 -2.4578 2.0387 2.0628 3.5516 3.6427 3.7660 3.9069 5.3526 5.3714 5.4208 5.4416 5.7576 5.8118 7.8667 7.8870 7.8972 8.0535 8.1058 8.1778 12.4757 12.4794 k = 0.0000 0.0000 0.3399 ( 866 PWs) bands (ev): -8.6259 -8.6239 -8.0319 -8.0295 -2.4172 -2.4152 2.0121 2.0316 3.5766 3.6733 3.7501 3.8870 5.3902 5.4009 5.4302 5.4619 5.7161 5.7702 7.8586 7.8743 7.9022 8.0498 8.0701 8.1495 12.4514 12.4543 k = 0.0000 0.0000 0.3525 ( 854 PWs) bands (ev): -8.5594 -8.5573 -8.1137 -8.1114 -2.3832 -2.3817 1.9916 2.0063 3.6013 3.7036 3.7326 3.8652 5.4221 5.4289 5.4375 5.4895 5.6744 5.7283 7.8527 7.8642 7.9110 8.0375 8.0498 8.1248 12.4325 12.4346 k = 0.0000 0.0000 0.3650 ( 854 PWs) bands (ev): -8.4906 -8.4885 -8.1934 -8.1911 -2.3586 -2.3575 1.9773 1.9871 3.6255 3.7136 3.7331 3.8416 5.4347 5.4425 5.4685 5.5240 5.6326 5.6862 7.8490 7.8565 7.9233 8.0080 8.0533 8.1033 12.4189 12.4203 k = 0.0000 0.0000 0.3776 ( 854 PWs) bands (ev): -8.4196 -8.4175 -8.2710 -8.2688 -2.3435 -2.3430 1.9696 1.9745 3.6490 3.6932 3.7619 3.8163 5.4418 5.4450 5.5088 5.5624 5.5910 5.6443 7.8474 7.8511 7.9393 7.9817 8.0604 8.0854 12.4109 12.4115 k = 0.0000 0.0000 0.3902 ( 854 PWs) bands (ev): -8.3464 -8.3464 -8.3442 -8.3442 -2.3383 -2.3383 1.9686 1.9686 3.6716 3.6716 3.7897 3.7897 5.4449 5.4449 5.5497 5.5497 5.6029 5.6029 7.8481 7.8481 7.9588 7.9588 8.0711 8.0711 12.4084 12.4084 k = 0.0000 0.0000 0.3902 ( 854 PWs) bands (ev): -8.3464 -8.3464 -8.3442 -8.3442 -2.3383 -2.3383 1.9686 1.9686 3.6716 3.6716 3.7897 3.7897 5.4449 5.4449 5.5497 5.5497 5.6029 5.6029 7.8481 7.8481 7.9588 7.9588 8.0711 8.0711 12.4084 12.4084 k = 0.0109 0.0063 0.3902 ( 854 PWs) bands (ev): -8.3457 -8.3456 -8.3434 -8.3434 -2.3405 -2.3405 1.9665 1.9691 3.6676 3.6718 3.7877 3.7877 5.4286 5.4464 5.5484 5.5498 5.5931 5.6095 7.8500 7.8551 7.9643 7.9647 8.0758 8.0785 12.4108 12.4110 k = 0.0217 0.0126 0.3902 ( 854 PWs) bands (ev): -8.3436 -8.3433 -8.3411 -8.3411 -2.3472 -2.3471 1.9628 1.9680 3.6597 3.6685 3.7814 3.7819 5.4008 5.4321 5.5412 5.5483 5.5818 5.6149 7.8598 7.8700 7.9799 7.9827 8.0935 8.0987 12.4182 12.4187 k = 0.0326 0.0188 0.3902 ( 862 PWs) bands (ev): -8.3400 -8.3397 -8.3372 -8.3371 -2.3582 -2.3581 1.9573 1.9650 3.6478 3.6615 3.7706 3.7723 5.3644 5.4053 5.5259 5.5351 5.5773 5.6204 7.8753 7.8907 8.0039 8.0117 8.1259 8.1334 12.4306 12.4314 k = 0.0435 0.0251 0.3902 ( 862 PWs) bands (ev): -8.3352 -8.3348 -8.3315 -8.3314 -2.3735 -2.3734 1.9502 1.9605 3.6314 3.6510 3.7551 3.7593 5.3211 5.3699 5.5039 5.5093 5.5794 5.6255 7.8946 7.9154 8.0345 8.0487 8.1753 8.1842 12.4480 12.4491 k = 0.0543 0.0314 0.3902 ( 862 PWs) bands (ev): -8.3291 -8.3287 -8.3241 -8.3239 -2.3930 -2.3929 1.9412 1.9542 3.6103 3.6370 3.7347 3.7429 5.2727 5.3289 5.4764 5.4780 5.5819 5.6296 7.9168 7.9434 8.0698 8.0907 8.2421 8.2512 12.4704 12.4717 k = 0.0652 0.0377 0.3902 ( 858 PWs) bands (ev): -8.3218 -8.3213 -8.3150 -8.3147 -2.4167 -2.4165 1.9303 1.9459 3.5840 3.6193 3.7092 3.7233 5.2208 5.2850 5.4411 5.4480 5.5828 5.6323 7.9414 7.9745 8.1091 8.1371 8.3240 8.3324 12.4978 12.4994 k = 0.0761 0.0439 0.3902 ( 860 PWs) bands (ev): -8.3132 -8.3127 -8.3042 -8.3039 -2.4444 -2.4442 1.9173 1.9355 3.5521 3.5980 3.6784 3.7007 5.1677 5.2404 5.4032 5.4163 5.5816 5.6334 7.9681 8.0085 8.1520 8.1881 8.4173 8.4250 12.5294 12.5314 k = 0.0870 0.0502 0.3902 ( 860 PWs) bands (ev): -8.3034 -8.3028 -8.2918 -8.2914 -2.4760 -2.4758 1.9020 1.9229 3.5145 3.5728 3.6425 3.6751 5.1155 5.1973 5.3642 5.3832 5.5785 5.6329 7.9969 8.0455 8.1989 8.2438 8.5187 8.5261 12.5659 12.5683 k = 0.0978 0.0565 0.3902 ( 856 PWs) bands (ev): -8.2923 -8.2917 -8.2777 -8.2773 -2.5113 -2.5110 1.8843 1.9079 3.4710 3.5431 3.6025 3.6469 5.0660 5.1574 5.3246 5.3492 5.5737 5.6313 8.0276 8.0848 8.2499 8.3041 8.6256 8.6332 12.6069 12.6098 k = 0.1087 0.0628 0.3902 ( 858 PWs) bands (ev): -8.2801 -8.2794 -8.2621 -8.2616 -2.5502 -2.5499 1.8639 1.8902 3.4219 3.5072 3.5600 3.6160 5.0206 5.1218 5.2845 5.3144 5.5678 5.6288 8.0598 8.1258 8.3052 8.3685 8.7356 8.7437 12.6516 12.6551 k = 0.1196 0.0690 0.3902 ( 858 PWs) bands (ev): -8.2667 -8.2660 -8.2449 -8.2443 -2.5925 -2.5921 1.8406 1.8695 3.3674 3.4630 3.5182 3.5830 4.9802 5.0916 5.2443 5.2793 5.5610 5.6257 8.0937 8.1681 8.3646 8.4365 8.8468 8.8559 12.6998 12.7041 k = 0.1304 0.0753 0.3902 ( 858 PWs) bands (ev): -8.2523 -8.2515 -8.2262 -8.2256 -2.6379 -2.6374 1.8142 1.8456 3.3083 3.4098 3.4786 3.5480 4.9453 5.0669 5.2041 5.2441 5.5541 5.6227 8.1287 8.2110 8.4280 8.5078 8.9575 8.9678 12.7508 12.7560 k = 0.1413 0.0816 0.3902 ( 858 PWs) bands (ev): -8.2368 -8.2360 -8.2060 -8.2053 -2.6863 -2.6858 1.7844 1.8182 3.2455 3.3497 3.4401 3.5112 4.9157 5.0479 5.1640 5.2093 5.5475 5.6201 8.1648 8.2541 8.4949 8.5818 9.0661 9.0779 12.8036 12.8099 k = 0.1522 0.0879 0.3902 ( 862 PWs) bands (ev): -8.2202 -8.2194 -8.1843 -8.1836 -2.7375 -2.7369 1.7509 1.7869 3.1800 3.2852 3.4017 3.4730 4.8909 5.0339 5.1241 5.1750 5.5417 5.6183 8.2014 8.2971 8.5647 8.6579 9.1712 9.1846 12.8560 12.8636 k = 0.1630 0.0941 0.3902 ( 862 PWs) bands (ev): -8.2027 -8.2019 -8.1612 -8.1605 -2.7912 -2.7906 1.7137 1.7516 3.1131 3.2184 3.3629 3.4336 4.8701 5.0242 5.0848 5.1421 5.5378 5.6182 8.2384 8.3397 8.6372 8.7358 9.2715 9.2866 12.9074 12.9166 k = 0.1739 0.1004 0.3902 ( 864 PWs) bands (ev): -8.1844 -8.1834 -8.1368 -8.1360 -2.8472 -2.8466 1.6724 1.7119 3.0460 3.1506 3.3234 3.3933 4.8521 5.0173 5.0467 5.1107 5.5363 5.6201 8.2756 8.3817 8.7116 8.8148 9.3658 9.3828 12.9540 12.9653 k = 0.1848 0.1067 0.3902 ( 860 PWs) bands (ev): -8.1651 -8.1642 -8.1111 -8.1102 -2.9054 -2.9047 1.6270 1.6676 2.9798 3.0832 3.2836 3.3523 4.8357 5.0013 5.0207 5.0816 5.5379 5.6246 8.3126 8.4229 8.7875 8.8947 9.4529 9.4719 12.9929 13.0072 k = 0.1957 0.1130 0.3902 ( 860 PWs) bands (ev): -8.1452 -8.1442 -8.0841 -8.0832 -2.9654 -2.9647 1.5773 1.6186 2.9156 3.0174 3.2433 3.3109 4.8196 4.9656 5.0165 5.0553 5.5434 5.6323 8.3490 8.4628 8.8643 8.9747 9.5318 9.5529 13.0208 13.0391 k = 0.2065 0.1192 0.3902 ( 860 PWs) bands (ev): -8.1245 -8.1235 -8.0559 -8.0550 -3.0271 -3.0263 1.5235 1.5650 2.8542 2.9539 3.2027 3.2692 4.8025 4.9281 5.0149 5.0324 5.5535 5.6435 8.3846 8.5013 8.9414 9.0545 9.6017 9.6250 13.0376 13.0610 k = 0.2174 0.1255 0.3902 ( 860 PWs) bands (ev): -8.1032 -8.1022 -8.0266 -8.0257 -3.0901 -3.0893 1.4657 1.5069 2.7963 2.8935 3.1621 3.2274 4.7837 4.8909 5.0104 5.0160 5.5687 5.6589 8.4191 8.5382 9.0183 9.1335 9.6618 9.6874 13.0455 13.0744 k = 0.2283 0.1318 0.3902 ( 864 PWs) bands (ev): -8.0814 -8.0803 -7.9963 -7.9953 -3.1543 -3.1535 1.4041 1.4445 2.7422 2.8366 3.1216 3.1856 4.7628 4.8542 4.9952 5.0125 5.5894 5.6786 8.4523 8.5733 9.0946 9.2113 9.7117 9.7397 13.0472 13.0816 k = 0.2391 0.1381 0.3902 ( 868 PWs) bands (ev): -8.0591 -8.0581 -7.9650 -7.9640 -3.2194 -3.2185 1.3391 1.3783 2.6922 2.7836 3.0814 3.1442 4.7398 4.8183 4.9814 5.0091 5.6159 5.7031 8.4840 8.6064 9.1699 9.2873 9.7512 9.7818 13.0454 13.0852 k = 0.2500 0.1443 0.3902 ( 876 PWs) bands (ev): -8.0366 -8.0355 -7.9329 -7.9318 -3.2852 -3.2843 1.2712 1.3090 2.6465 2.7346 3.0415 3.1032 4.7152 4.7831 4.9696 5.0042 5.6481 5.7323 8.5138 8.6370 9.2437 9.3609 9.7802 9.8137 13.0417 13.0867 k = 0.2609 0.1506 0.3902 ( 870 PWs) bands (ev): -8.0137 -8.0126 -7.9000 -7.8989 -3.3513 -3.3504 1.2012 1.2371 2.6048 2.6896 3.0023 3.0628 4.6895 4.7488 4.9591 4.9979 5.6857 5.7663 8.5417 8.6654 9.3156 9.4315 9.7993 9.8362 13.0379 13.0879 k = 0.2717 0.1569 0.3902 ( 868 PWs) bands (ev): -7.9907 -7.9896 -7.8664 -7.8653 -3.4177 -3.4167 1.1294 1.1634 2.5671 2.6485 2.9637 3.0230 4.6631 4.7154 4.9495 4.9902 5.7285 5.8049 8.5672 8.6908 9.3852 9.4984 9.8088 9.8499 13.0336 13.0882 k = 0.2826 0.1632 0.3902 ( 868 PWs) bands (ev): -7.9676 -7.9666 -7.8323 -7.8312 -3.4839 -3.4829 1.0566 1.0885 2.5331 2.6110 2.9259 2.9841 4.6366 4.6831 4.9402 4.9813 5.7759 5.8480 8.5899 8.7129 9.4521 9.5600 9.8095 9.8567 13.0288 13.0877 k = 0.2935 0.1694 0.3902 ( 868 PWs) bands (ev): -7.9447 -7.9436 -7.7979 -7.7968 -3.5497 -3.5487 0.9833 1.0131 2.5025 2.5771 2.8890 2.9461 4.6102 4.6519 4.9311 4.9715 5.8276 5.8952 8.6096 8.7313 9.5157 9.6147 9.8028 9.8594 13.0239 13.0867 k = 0.3043 0.1757 0.3902 ( 864 PWs) bands (ev): -7.9218 -7.9208 -7.7632 -7.7621 -3.6149 -3.6139 0.9103 0.9380 2.4751 2.5465 2.8532 2.9091 4.5843 4.6218 4.9221 4.9609 5.8831 5.9463 8.6258 8.7456 9.5753 9.6590 9.7901 9.8627 13.0190 13.0851 k = 0.3152 0.1820 0.3902 ( 864 PWs) bands (ev): -7.8993 -7.8983 -7.7284 -7.7273 -3.6792 -3.6782 0.8381 0.8636 2.4505 2.5188 2.8186 2.8732 4.5591 4.5930 4.9130 4.9499 5.9419 6.0009 8.6380 8.7553 9.6284 9.6889 9.7736 9.8731 13.0139 13.0828 k = 0.3261 0.1883 0.3902 ( 864 PWs) bands (ev): -7.8772 -7.8762 -7.6937 -7.6926 -3.7422 -3.7412 0.7673 0.7908 2.4287 2.4940 2.7851 2.8386 4.5348 4.5654 4.9040 4.9387 6.0036 6.0586 8.6458 8.7596 9.6648 9.7066 9.7590 9.8948 13.0086 13.0795 k = 0.3370 0.1945 0.3902 ( 864 PWs) bands (ev): -7.8557 -7.8547 -7.6593 -7.6582 -3.8038 -3.8028 0.6984 0.7199 2.4093 2.4717 2.7530 2.8052 4.5114 4.5393 4.8951 4.9274 6.0678 6.1189 8.6486 8.7581 9.6698 9.7079 9.7712 9.9254 13.0030 13.0752 k = 0.3478 0.2008 0.3902 ( 866 PWs) bands (ev): -7.8347 -7.8338 -7.6253 -7.6243 -3.8636 -3.8626 0.6319 0.6515 2.3921 2.4518 2.7224 2.7732 4.4893 4.5145 4.8864 4.9162 6.1340 6.1815 8.6459 8.7501 9.6568 9.6881 9.8095 9.9596 12.9971 13.0697 k = 0.3587 0.2071 0.3902 ( 860 PWs) bands (ev): -7.8146 -7.8137 -7.5921 -7.5911 -3.9213 -3.9203 0.5682 0.5861 2.3772 2.4341 2.6933 2.7427 4.4684 4.4912 4.8779 4.9052 6.2018 6.2460 8.6373 8.7354 9.6382 9.6642 9.8510 9.9938 12.9914 13.0635 k = 0.3696 0.2134 0.3902 ( 864 PWs) bands (ev): -7.7954 -7.7945 -7.5598 -7.5588 -3.9765 -3.9756 0.5077 0.5239 2.3642 2.4184 2.6658 2.7136 4.4488 4.4694 4.8697 4.8946 6.2706 6.3116 8.6223 8.7135 9.6182 9.6407 9.8908 10.0258 12.9852 13.0559 k = 0.3804 0.2196 0.3902 ( 860 PWs) bands (ev): -7.7771 -7.7763 -7.5286 -7.5277 -4.0290 -4.0281 0.4509 0.4654 2.3531 2.4046 2.6401 2.6861 4.4306 4.4491 4.8619 4.8845 6.3401 6.3780 8.6012 8.6848 9.5995 9.6197 9.9280 10.0551 12.9791 13.0475 k = 0.3913 0.2259 0.3902 ( 868 PWs) bands (ev): -7.7600 -7.7593 -7.4990 -7.4981 -4.0785 -4.0776 0.3979 0.4109 2.3438 2.3924 2.6162 2.6602 4.4138 4.4304 4.8546 4.8748 6.4094 6.4445 8.5741 8.6497 9.5829 9.6018 9.9620 10.0808 12.9729 13.0381 k = 0.4022 0.2322 0.3902 ( 864 PWs) bands (ev): -7.7442 -7.7435 -7.4709 -7.4701 -4.1245 -4.1237 0.3492 0.3607 2.3361 2.3817 2.5943 2.6361 4.3986 4.4133 4.8480 4.8659 6.4781 6.5104 8.5418 8.6093 9.5691 9.5874 9.9932 10.1030 12.9673 13.0285 k = 0.4130 0.2385 0.3902 ( 868 PWs) bands (ev): -7.7297 -7.7291 -7.4449 -7.4442 -4.1669 -4.1661 0.3049 0.3150 2.3301 2.3724 2.5745 2.6136 4.3850 4.3978 4.8419 4.8576 6.5454 6.5749 8.5052 8.5647 9.5582 9.5762 10.0211 10.1213 12.9619 13.0183 k = 0.4239 0.2447 0.3902 ( 872 PWs) bands (ev): -7.7166 -7.7161 -7.4211 -7.4205 -4.2051 -4.2045 0.2654 0.2741 2.3255 2.3642 2.5570 2.5931 4.3729 4.3840 4.8365 4.8501 6.6102 6.6368 8.4661 8.5177 9.5502 9.5677 10.0463 10.1362 12.9574 13.0083 k = 0.4348 0.2510 0.3902 ( 872 PWs) bands (ev): -7.7051 -7.7046 -7.3999 -7.3993 -4.2390 -4.2384 0.2309 0.2382 2.3224 2.3570 2.5420 2.5745 4.3625 4.3720 4.8318 4.8434 6.6715 6.6952 8.4260 8.4701 9.5449 9.5616 10.0688 10.1476 12.9537 12.9985 k = 0.4457 0.2573 0.3902 ( 872 PWs) bands (ev): -7.6952 -7.6948 -7.3813 -7.3808 -4.2683 -4.2678 0.2014 0.2075 2.3206 2.3507 2.5295 2.5580 4.3538 4.3616 4.8280 4.8376 6.7281 6.7486 8.3870 8.4238 9.5418 9.5571 10.0888 10.1557 12.9509 12.9891 k = 0.4565 0.2636 0.3902 ( 868 PWs) bands (ev): -7.6870 -7.6866 -7.3658 -7.3654 -4.2926 -4.2922 0.1772 0.1820 2.3200 2.3451 2.5198 2.5436 4.3468 4.3530 4.8250 4.8326 6.7784 6.7955 8.3515 8.3810 9.5405 9.5537 10.1062 10.1607 12.9494 12.9804 k = 0.4674 0.2698 0.3902 ( 864 PWs) bands (ev): -7.6805 -7.6802 -7.3535 -7.3532 -4.3117 -4.3114 0.1584 0.1620 2.3206 2.3400 2.5129 2.5314 4.3415 4.3461 4.8228 4.8285 6.8208 6.8341 8.3215 8.3438 9.5406 9.5511 10.1214 10.1628 12.9490 12.9726 k = 0.4783 0.2761 0.3902 ( 864 PWs) bands (ev): -7.6758 -7.6757 -7.3445 -7.3443 -4.3256 -4.3253 0.1450 0.1474 2.3221 2.3354 2.5090 2.5216 4.3379 4.3410 4.8215 4.8252 6.8534 6.8625 8.2991 8.3141 9.5415 9.5488 10.1342 10.1621 12.9498 12.9656 k = 0.4891 0.2824 0.3902 ( 864 PWs) bands (ev): -7.6730 -7.6729 -7.3391 -7.3390 -4.3339 -4.3338 0.1372 0.1384 2.3245 2.3312 2.5079 2.5144 4.3361 4.3376 4.8211 4.8229 6.8746 6.8793 8.2864 8.2940 9.5430 9.5468 10.1447 10.1587 12.9520 12.9600 k = 0.5000 0.2887 0.3902 ( 868 PWs) bands (ev): -7.6720 -7.6720 -7.3372 -7.3372 -4.3366 -4.3366 0.1349 0.1349 2.3276 2.3276 2.5097 2.5097 4.3359 4.3359 4.8215 4.8215 6.8834 6.8834 8.2845 8.2845 9.5448 9.5448 10.1529 10.1529 12.9553 12.9553 k = 0.5000 0.2887 0.3902 ( 868 PWs) bands (ev): -7.6720 -7.6720 -7.3372 -7.3372 -4.3366 -4.3366 0.1349 0.1349 2.3276 2.3276 2.5097 2.5097 4.3359 4.3359 4.8215 4.8215 6.8834 6.8834 8.2845 8.2845 9.5448 9.5448 10.1529 10.1529 12.9553 12.9553 k = 0.4938 0.2994 0.3902 ( 862 PWs) bands (ev): -7.6715 -7.6714 -7.3372 -7.3371 -4.3368 -4.3368 0.1357 0.1362 2.3215 2.3231 2.4990 2.5032 4.3444 4.3490 4.8245 4.8274 6.8835 6.8850 8.2829 8.2851 9.5420 9.5446 10.1504 10.1514 12.9558 12.9572 k = 0.4877 0.3101 0.3902 ( 862 PWs) bands (ev): -7.6697 -7.6696 -7.3371 -7.3370 -4.3374 -4.3373 0.1383 0.1393 2.3052 2.3083 2.4718 2.4799 4.3736 4.3827 4.8360 4.8417 6.8853 6.8883 8.2801 8.2846 9.5361 9.5414 10.1439 10.1460 12.9581 12.9609 k = 0.4815 0.3208 0.3902 ( 870 PWs) bands (ev): -7.6667 -7.6666 -7.3369 -7.3367 -4.3383 -4.3382 0.1428 0.1443 2.2791 2.2834 2.4298 2.4417 4.4218 4.4351 4.8558 4.8640 6.8885 6.8930 8.2760 8.2827 9.5271 9.5350 10.1333 10.1363 12.9624 12.9665 k = 0.4753 0.3314 0.3902 ( 870 PWs) bands (ev): -7.6626 -7.6624 -7.3366 -7.3364 -4.3396 -4.3394 0.1492 0.1512 2.2439 2.2491 2.3757 2.3911 4.4865 4.5038 4.8833 4.8934 6.8936 6.8995 8.2707 8.2796 9.5155 9.5259 10.1188 10.1228 12.9697 12.9751 k = 0.4691 0.3421 0.3902 ( 870 PWs) bands (ev): -7.6573 -7.6570 -7.3363 -7.3359 -4.3413 -4.3410 0.1575 0.1600 2.2007 2.2063 2.3122 2.3309 4.5647 4.5860 4.9178 4.9292 6.9004 6.9075 8.2641 8.2750 9.5013 9.5141 10.1001 10.1050 12.9803 12.9869 k = 0.4630 0.3528 0.3902 ( 870 PWs) bands (ev): -7.6509 -7.6506 -7.3359 -7.3355 -4.3434 -4.3430 0.1677 0.1707 2.1504 2.1557 2.2418 2.2638 4.6535 4.6789 4.9586 4.9704 6.9087 6.9169 8.2558 8.2688 9.4847 9.4998 10.0775 10.0832 12.9949 13.0025 k = 0.4568 0.3635 0.3902 ( 866 PWs) bands (ev): -7.6434 -7.6430 -7.3355 -7.3350 -4.3458 -4.3454 0.1797 0.1832 2.0940 2.0984 2.1668 2.1922 4.7498 4.7801 5.0053 5.0162 6.9185 6.9277 8.2457 8.2607 9.4662 9.4833 10.0507 10.0572 13.0140 13.0227 k = 0.4506 0.3742 0.3902 ( 862 PWs) bands (ev): -7.6348 -7.6344 -7.3350 -7.3345 -4.3486 -4.3482 0.1935 0.1975 2.0323 2.0354 2.0892 2.1181 4.8503 4.8870 5.0583 5.0662 6.9296 6.9396 8.2336 8.2503 9.4459 9.4650 10.0200 10.0271 13.0383 13.0479 k = 0.4444 0.3849 0.3902 ( 862 PWs) bands (ev): -7.6252 -7.6248 -7.3347 -7.3341 -4.3518 -4.3514 0.2090 0.2136 1.9661 1.9676 2.0108 2.0430 4.9503 4.9959 5.1197 5.1214 6.9420 6.9526 8.2189 8.2374 9.4244 9.4451 9.9854 9.9931 13.0684 13.0786 k = 0.4383 0.3956 0.3902 ( 862 PWs) bands (ev): -7.6147 -7.6142 -7.3344 -7.3337 -4.3555 -4.3550 0.2263 0.2315 1.8962 1.8966 1.9330 1.9678 5.0427 5.0980 5.1884 5.1943 6.9555 6.9664 8.2016 8.2215 9.4020 9.4242 9.9472 9.9553 13.1047 13.1155 k = 0.4321 0.4063 0.3902 ( 870 PWs) bands (ev): -7.6034 -7.6028 -7.3342 -7.3335 -4.3595 -4.3590 0.2453 0.2510 1.8235 1.8236 1.8567 1.8928 5.1211 5.1776 5.2811 5.2864 6.9698 6.9807 8.1811 8.2022 9.3794 9.4026 9.9055 9.9139 13.1474 13.1587 k = 0.4259 0.4170 0.3902 ( 870 PWs) bands (ev): -7.5912 -7.5906 -7.3342 -7.3334 -4.3639 -4.3634 0.2659 0.2722 1.7494 1.7502 1.7822 1.8187 5.1864 5.2377 5.3936 5.3947 6.9848 6.9955 8.1573 8.1793 9.3571 9.3809 9.8610 9.8697 13.1971 13.2088 k = 0.4198 0.4277 0.3902 ( 866 PWs) bands (ev): -7.5783 -7.5776 -7.3344 -7.3335 -4.3687 -4.3681 0.2881 0.2949 1.6754 1.6774 1.7093 1.7455 5.2435 5.2900 5.5097 5.5165 7.0002 7.0104 8.1297 8.1524 9.3356 9.3597 9.8143 9.8231 13.2538 13.2657 k = 0.4136 0.4384 0.3902 ( 870 PWs) bands (ev): -7.5648 -7.5640 -7.3348 -7.3339 -4.3738 -4.3733 0.3117 0.3191 1.6028 1.6062 1.6381 1.6735 5.2952 5.3380 5.6303 5.6412 7.0156 7.0250 8.0982 8.1211 9.3153 9.3393 9.7656 9.7745 13.3171 13.3292 k = 0.4074 0.4491 0.3902 ( 870 PWs) bands (ev): -7.5507 -7.5499 -7.3356 -7.3346 -4.3793 -4.3787 0.3367 0.3447 1.5324 1.5373 1.5689 1.6033 5.3429 5.3827 5.7530 5.7670 7.0308 7.0390 8.0625 8.0854 9.2968 9.3202 9.7159 9.7247 13.3870 13.3991 k = 0.4012 0.4597 0.3902 ( 870 PWs) bands (ev): -7.5362 -7.5354 -7.3367 -7.3356 -4.3850 -4.3844 0.3629 0.3715 1.4646 1.4713 1.5022 1.5353 5.3871 5.4241 5.8764 5.8928 7.0455 7.0522 8.0226 8.0451 9.2804 9.3027 9.6657 9.6743 13.4628 13.4749 k = 0.3951 0.4704 0.3902 ( 866 PWs) bands (ev): -7.5214 -7.5205 -7.3382 -7.3370 -4.3909 -4.3903 0.3901 0.3993 1.3997 1.4086 1.4388 1.4701 5.4279 5.4622 5.9996 6.0181 7.0591 7.0641 7.9785 8.0003 9.2663 9.2871 9.6160 9.6242 13.5444 13.5563 k = 0.3889 0.4811 0.3902 ( 862 PWs) bands (ev): -7.5063 -7.5054 -7.3401 -7.3389 -4.3969 -4.3964 0.4181 0.4278 1.3379 1.3493 1.3794 1.4084 5.4653 5.4968 6.1218 6.1420 7.0715 7.0744 7.9303 7.9511 9.2546 9.2735 9.5674 9.5752 13.6300 13.6416 k = 0.3827 0.4918 0.3902 ( 862 PWs) bands (ev): -7.4913 -7.4903 -7.3426 -7.3414 -4.4029 -4.4024 0.4466 0.4568 1.2794 1.2937 1.3246 1.3508 5.4991 5.5276 6.2422 6.2638 7.0821 7.0826 7.8783 7.8978 9.2453 9.2618 9.5209 9.5280 13.7180 13.7293 k = 0.3765 0.5025 0.3902 ( 858 PWs) bands (ev): -7.4763 -7.4753 -7.3457 -7.3444 -4.4089 -4.4084 0.4751 0.4857 1.2246 1.2420 1.2749 1.2980 5.5293 5.5548 6.3602 6.3830 7.0884 7.0908 7.8230 7.8411 9.2382 9.2521 9.4775 9.4837 13.8074 13.8181 k = 0.3704 0.5132 0.3902 ( 858 PWs) bands (ev): -7.4616 -7.4605 -7.3494 -7.3480 -4.4146 -4.4142 0.5032 0.5140 1.1743 1.1946 1.2307 1.2506 5.5557 5.5780 6.4747 6.4982 7.0916 7.0973 7.7648 7.7815 9.2331 9.2441 9.4379 9.4431 13.8956 13.9056 k = 0.3642 0.5239 0.3902 ( 858 PWs) bands (ev): -7.4473 -7.4461 -7.3538 -7.3523 -4.4200 -4.4196 0.5300 0.5407 1.1296 1.1523 1.1921 1.2090 5.5784 5.5973 6.5845 6.6083 7.0922 7.1018 7.7048 7.7199 9.2296 9.2374 9.4033 9.4071 13.9801 13.9893 k = 0.3580 0.5346 0.3902 ( 862 PWs) bands (ev): -7.4336 -7.4324 -7.3589 -7.3574 -4.4248 -4.4245 0.5545 0.5647 1.0915 1.1161 1.1594 1.1735 5.5974 5.6127 6.6877 6.7107 7.0905 7.1051 7.6442 7.6578 9.2272 9.2317 9.3743 9.3766 14.0571 14.0650 k = 0.3519 0.5453 0.3902 ( 866 PWs) bands (ev): -7.4206 -7.4194 -7.3648 -7.3632 -4.4289 -4.4287 0.5757 0.5846 1.0616 1.0872 1.1328 1.1441 5.6125 5.6241 6.7810 6.8011 7.0876 7.1093 7.5854 7.5973 9.2253 9.2267 9.3519 9.3527 14.1234 14.1298 k = 0.3457 0.5560 0.3902 ( 866 PWs) bands (ev): -7.4086 -7.4074 -7.3715 -7.3698 -4.4321 -4.4319 0.5923 0.5990 1.0409 1.0669 1.1130 1.1211 5.6238 5.6317 6.8579 6.8720 7.0863 7.1179 7.5321 7.5422 9.2223 9.2235 9.3361 9.3364 14.1748 14.1794 k = 0.3395 0.5667 0.3902 ( 866 PWs) bands (ev): -7.3978 -7.3968 -7.3790 -7.3770 -4.4342 -4.4341 0.6031 0.6068 1.0297 1.0557 1.1008 1.1052 5.6314 5.6354 6.9083 6.9140 7.0901 7.1324 7.4923 7.4991 9.2191 9.2219 9.3270 9.3276 14.2075 14.2099 k = 0.3333 0.5774 0.3902 ( 858 PWs) bands (ev): -7.3901 -7.3901 -7.3856 -7.3824 -4.4349 -4.4349 0.6080 0.6080 1.0266 1.0527 1.0979 1.0979 5.6353 5.6353 6.9253 6.9253 7.0949 7.1418 7.4792 7.4792 9.2178 9.2211 9.3246 9.3246 14.2196 14.2196 k = 0.3333 0.5774 0.3902 ( 858 PWs) bands (ev): -7.3901 -7.3901 -7.3856 -7.3824 -4.4349 -4.4349 0.6080 0.6080 1.0266 1.0527 1.0979 1.0979 5.6353 5.6353 6.9253 6.9253 7.0949 7.1418 7.4792 7.4792 9.2178 9.2211 9.3246 9.3246 14.2196 14.2196 k = 0.3270 0.5665 0.3902 ( 862 PWs) bands (ev): -7.3978 -7.3967 -7.3792 -7.3771 -4.4341 -4.4340 0.6034 0.6074 1.0288 1.0545 1.1019 1.1062 5.6313 5.6354 6.9133 6.9153 7.0842 7.1281 7.4925 7.5030 9.2194 9.2224 9.3263 9.3277 14.2077 14.2101 k = 0.3208 0.5556 0.3902 ( 862 PWs) bands (ev): -7.4084 -7.4069 -7.3727 -7.3707 -4.4314 -4.4312 0.5948 0.6026 1.0342 1.0584 1.1189 1.1262 5.6235 5.6318 6.8853 6.8881 7.0507 7.0910 7.5367 7.5570 9.2248 9.2267 9.3321 9.3353 14.1765 14.1812 k = 0.3145 0.5447 0.3902 ( 860 PWs) bands (ev): -7.4200 -7.4185 -7.3680 -7.3660 -4.4266 -4.4263 0.5844 0.5956 1.0426 1.0649 1.1468 1.1563 5.6121 5.6246 6.8454 6.8490 7.0027 7.0418 7.5990 7.6264 9.2342 9.2349 9.3414 9.3463 14.1301 14.1367 k = 0.3082 0.5338 0.3902 ( 860 PWs) bands (ev): -7.4328 -7.4312 -7.3652 -7.3633 -4.4194 -4.4191 0.5739 0.5879 1.0545 1.0753 1.1824 1.1940 5.5971 5.6137 6.7955 6.7996 6.9489 6.9886 7.6692 7.7014 9.2470 9.2477 9.3537 9.3603 14.0718 14.0802 k = 0.3019 0.5229 0.3902 ( 862 PWs) bands (ev): -7.4466 -7.4449 -7.3647 -7.3627 -4.4097 -4.4093 0.5645 0.5810 1.0706 1.0901 1.2236 1.2372 5.5786 5.5994 6.7371 6.7413 6.8945 6.9353 7.7412 7.7770 9.2628 9.2647 9.3691 9.3770 14.0055 14.0153 k = 0.2956 0.5120 0.3902 ( 858 PWs) bands (ev): -7.4615 -7.4598 -7.3663 -7.3643 -4.3973 -4.3968 0.5573 0.5758 1.0911 1.1096 1.2691 1.2847 5.5569 5.5819 6.6722 6.6756 6.8415 6.8832 7.8122 7.8508 9.2823 9.2848 9.3877 9.3963 13.9344 13.9455 k = 0.2893 0.5011 0.3902 ( 858 PWs) bands (ev): -7.4775 -7.4757 -7.3703 -7.3683 -4.3820 -4.3814 0.5530 0.5732 1.1161 1.1339 1.3179 1.3354 5.5323 5.5613 6.6024 6.6046 6.7900 6.8324 7.8802 7.9211 9.3046 9.3072 9.4096 9.4181 13.8604 13.8726 k = 0.2830 0.4902 0.3902 ( 858 PWs) bands (ev): -7.4944 -7.4927 -7.3767 -7.3746 -4.3636 -4.3629 0.5518 0.5737 1.1456 1.1628 1.3692 1.3886 5.5048 5.5378 6.5295 6.5302 6.7396 6.7825 7.9442 7.9871 9.3292 9.3310 9.4351 9.4425 13.7853 13.7984 k = 0.2767 0.4793 0.3902 ( 862 PWs) bands (ev): -7.5124 -7.5106 -7.3855 -7.3834 -4.3421 -4.3413 0.5542 0.5775 1.1796 1.1963 1.4227 1.4440 5.4747 5.5116 6.4540 6.4548 6.6899 6.7334 8.0034 8.0479 9.3553 9.3556 9.4643 9.4697 13.7103 13.7244 k = 0.2704 0.4684 0.3902 ( 862 PWs) bands (ev): -7.5314 -7.5296 -7.3967 -7.3946 -4.3173 -4.3165 0.5604 0.5849 1.2180 1.2344 1.4778 1.5011 5.4424 5.4831 6.3769 6.3791 6.6409 6.6848 8.0575 8.1033 9.3806 9.3825 9.4971 9.4997 13.6367 13.6516 k = 0.2642 0.4575 0.3902 ( 850 PWs) bands (ev): -7.5513 -7.5495 -7.4103 -7.4082 -4.2893 -4.2884 0.5705 0.5962 1.2607 1.2768 1.5345 1.5597 5.4082 5.4526 6.2997 6.3034 6.5924 6.6369 8.1061 8.1530 9.4060 9.4102 9.5324 9.5331 13.5655 13.5812 k = 0.2579 0.4466 0.3902 ( 858 PWs) bands (ev): -7.5722 -7.5704 -7.4262 -7.4241 -4.2580 -4.2570 0.5844 0.6113 1.3075 1.3233 1.5922 1.6195 5.3720 5.4200 6.2229 6.2279 6.5443 6.5892 8.1490 8.1966 9.4308 9.4374 9.5671 9.5712 13.4960 13.5125 k = 0.2516 0.4357 0.3902 ( 858 PWs) bands (ev): -7.5939 -7.5921 -7.4443 -7.4423 -4.2235 -4.2225 0.6023 0.6303 1.3583 1.3738 1.6510 1.6804 5.3346 5.3861 6.1469 6.1532 6.4972 6.5425 8.1862 8.2343 9.4556 9.4644 9.6036 9.6112 13.4303 13.4477 k = 0.2453 0.4248 0.3902 ( 860 PWs) bands (ev): -7.6164 -7.6146 -7.4645 -7.4625 -4.1858 -4.1847 0.6240 0.6531 1.4129 1.4282 1.7105 1.7421 5.2962 5.3510 6.0721 6.0796 6.4508 6.4965 8.2177 8.2662 9.4800 9.4906 9.6412 9.6519 13.3684 13.3865 k = 0.2390 0.4139 0.3902 ( 856 PWs) bands (ev): -7.6397 -7.6379 -7.4867 -7.4847 -4.1450 -4.1439 0.6496 0.6797 1.4712 1.4863 1.7707 1.8045 5.2570 5.3151 5.9988 6.0074 6.4053 6.4513 8.2439 8.2923 9.5037 9.5157 9.6793 9.6929 13.3107 13.3297 k = 0.2327 0.4031 0.3902 ( 856 PWs) bands (ev): -7.6636 -7.6618 -7.5107 -7.5087 -4.1013 -4.1002 0.6788 0.7100 1.5329 1.5479 1.8314 1.8675 5.2175 5.2788 5.9271 5.9368 6.3608 6.4070 8.2648 8.3130 9.5262 9.5392 9.7170 9.7333 13.2576 13.2772 k = 0.2264 0.3922 0.3902 ( 856 PWs) bands (ev): -7.6881 -7.6863 -7.5364 -7.5344 -4.0547 -4.0536 0.7115 0.7438 1.5979 1.6128 1.8925 1.9310 5.1780 5.2423 5.8572 5.8679 6.3172 6.3637 8.2808 8.3286 9.5471 9.5607 9.7537 9.7722 13.2093 13.2297 k = 0.2201 0.3813 0.3902 ( 860 PWs) bands (ev): -7.7132 -7.7114 -7.5635 -7.5616 -4.0055 -4.0044 0.7476 0.7810 1.6660 1.6808 1.9539 1.9949 5.1387 5.2060 5.7894 5.8012 6.2746 6.3212 8.2921 8.3394 9.5657 9.5798 9.7885 9.8091 13.1661 13.1872 k = 0.2138 0.3704 0.3902 ( 860 PWs) bands (ev): -7.7386 -7.7369 -7.5919 -7.5901 -3.9538 -3.9527 0.7869 0.8213 1.7370 1.7516 2.0154 2.0590 5.1000 5.1703 5.7238 5.7366 6.2332 6.2799 8.2992 8.3460 9.5816 9.5958 9.8207 9.8431 13.1285 13.1503 k = 0.2075 0.3595 0.3902 ( 854 PWs) bands (ev): -7.7645 -7.7628 -7.6215 -7.6196 -3.8998 -3.8986 0.8292 0.8647 1.8108 1.8252 2.0771 2.1233 5.0623 5.1355 5.6608 5.6745 6.1930 6.2397 8.3025 8.3485 9.5942 9.6085 9.8499 9.8738 13.0967 13.1191 k = 0.2013 0.3486 0.3902 ( 854 PWs) bands (ev): -7.7906 -7.7889 -7.6519 -7.6502 -3.8436 -3.8425 0.8741 0.9108 1.8870 1.9011 2.1389 2.1877 5.0257 5.1018 5.6001 5.6148 6.1539 6.2006 8.3023 8.3476 9.6027 9.6170 9.8746 9.8998 13.0707 13.0937 k = 0.1950 0.3377 0.3902 ( 854 PWs) bands (ev): -7.8170 -7.8153 -7.6832 -7.6814 -3.7856 -3.7845 0.9216 0.9593 1.9654 1.9793 2.2007 2.2521 4.9907 5.0695 5.5422 5.5578 6.1161 6.1627 8.2991 8.3436 9.6068 9.6210 9.8944 9.9207 13.0508 13.0742 k = 0.1887 0.3268 0.3902 ( 854 PWs) bands (ev): -7.8434 -7.8418 -7.7150 -7.7133 -3.7260 -3.7249 0.9711 1.0099 2.0459 2.0593 2.2627 2.3166 4.9574 5.0391 5.4871 5.5036 6.0794 6.1259 8.2931 8.3368 9.6059 9.6200 9.9087 9.9359 13.0368 13.0605 k = 0.1824 0.3159 0.3902 ( 854 PWs) bands (ev): -7.8699 -7.8683 -7.7472 -7.7456 -3.6648 -3.6638 1.0225 1.0624 2.1281 2.1409 2.3248 2.3810 4.9262 5.0106 5.4350 5.4524 6.0441 6.0904 8.2847 8.3276 9.5997 9.6137 9.9168 9.9445 13.0289 13.0529 k = 0.1761 0.3050 0.3902 ( 854 PWs) bands (ev): -7.8963 -7.8948 -7.7796 -7.7781 -3.6025 -3.6014 1.0754 1.1163 2.2118 2.2236 2.3872 2.4454 4.8974 4.9843 5.3861 5.4043 6.0100 6.0562 8.2742 8.3163 9.5877 9.6016 9.9181 9.9462 13.0269 13.0510 k = 0.1698 0.2941 0.3902 ( 862 PWs) bands (ev): -7.9226 -7.9212 -7.8122 -7.8107 -3.5392 -3.5382 1.1294 1.1713 2.2966 2.3070 2.4500 2.5097 4.8709 4.9604 5.3405 5.3595 5.9772 6.0232 8.2619 8.3031 9.5697 9.5835 9.9120 9.9401 13.0302 13.0543 k = 0.1635 0.2832 0.3902 ( 870 PWs) bands (ev): -7.9488 -7.9473 -7.8446 -7.8432 -3.4751 -3.4741 1.1841 1.2268 2.3823 2.3904 2.5138 2.5740 4.8473 4.9391 5.2985 5.3183 5.9458 5.9916 8.2480 8.2884 9.5454 9.5592 9.8979 9.9258 13.0387 13.0626 k = 0.1572 0.2723 0.3902 ( 874 PWs) bands (ev): -7.9745 -7.9732 -7.8769 -7.8755 -3.4106 -3.4096 1.2391 1.2826 2.4685 2.4729 2.5792 2.6384 4.8267 4.9208 5.2602 5.2807 5.9158 5.9613 8.2328 8.2725 9.5149 9.5288 9.8758 9.9035 13.0524 13.0760 k = 0.1509 0.2614 0.3902 ( 876 PWs) bands (ev): -8.0000 -7.9986 -7.9088 -7.9075 -3.3458 -3.3448 1.2941 1.3382 2.5534 2.5548 2.6469 2.7029 4.8095 4.9056 5.2259 5.2470 5.8872 5.9324 8.2167 8.2556 9.4781 9.4920 9.8453 9.8723 13.0706 13.0937 k = 0.1447 0.2505 0.3902 ( 872 PWs) bands (ev): -8.0249 -8.0236 -7.9402 -7.9390 -3.2809 -3.2800 1.3486 1.3931 2.6307 2.6408 2.7180 2.7675 4.7958 4.8937 5.1958 5.2173 5.8600 5.9050 8.1998 8.2379 9.4351 9.4491 9.8064 9.8326 13.0930 13.1154 k = 0.1384 0.2397 0.3902 ( 872 PWs) bands (ev): -8.0494 -8.0481 -7.9711 -7.9699 -3.2163 -3.2155 1.4021 1.4468 2.7040 2.7260 2.7928 2.8323 4.7858 4.8851 5.1700 5.1919 5.8344 5.8790 8.1824 8.2197 9.3859 9.3999 9.7589 9.7842 13.1186 13.1403 k = 0.1321 0.2288 0.3902 ( 872 PWs) bands (ev): -8.0732 -8.0720 -8.0012 -8.0001 -3.1522 -3.1514 1.4543 1.4989 2.7738 2.8097 2.8704 2.8974 4.7798 4.8801 5.1488 5.1709 5.8101 5.8544 8.1645 8.2011 9.3307 9.3449 9.7030 9.7272 13.1471 13.1678 k = 0.1258 0.2179 0.3902 ( 872 PWs) bands (ev): -8.0964 -8.0953 -8.0306 -8.0295 -3.0889 -3.0881 1.5047 1.5490 2.8409 2.8913 2.9494 2.9630 4.7779 4.8789 5.1325 5.1545 5.7874 5.8313 8.1463 8.1822 9.2699 9.2841 9.6389 9.6619 13.1780 13.1976 k = 0.1195 0.2070 0.3902 ( 870 PWs) bands (ev): -8.1189 -8.1178 -8.0590 -8.0580 -3.0265 -3.0258 1.5531 1.5968 2.9065 2.9700 3.0282 3.0291 4.7804 4.8815 5.1212 5.1430 5.7661 5.8097 8.1282 8.1632 9.2038 9.2181 9.5671 9.5887 13.2104 13.2271 k = 0.1132 0.1961 0.3902 ( 870 PWs) bands (ev): -8.1406 -8.1395 -8.0865 -8.0855 -2.9654 -2.9647 1.5991 1.6419 2.9710 3.0451 3.0959 3.1056 4.7875 4.8882 5.1151 5.1365 5.7463 5.7894 8.1100 8.1442 9.1328 9.1471 9.4879 9.5081 13.1713 13.1748 k = 0.1069 0.1852 0.3902 ( 866 PWs) bands (ev): -8.1614 -8.1604 -8.1129 -8.1120 -2.9058 -2.9051 1.6425 1.6840 3.0346 3.1159 3.1632 3.1807 4.7994 4.8992 5.1145 5.1352 5.7279 5.7707 8.0920 8.1255 9.0576 9.0718 9.4021 9.4207 13.0958 13.0993 k = 0.1006 0.1743 0.3902 ( 866 PWs) bands (ev): -8.1814 -8.1804 -8.1381 -8.1373 -2.8479 -2.8473 1.6831 1.7231 3.0973 3.1825 3.2300 3.2527 4.8163 4.9147 5.1195 5.1394 5.7110 5.7533 8.0743 8.1069 8.9785 8.9927 9.3104 9.3274 13.0224 13.0259 k = 0.0943 0.1634 0.3902 ( 866 PWs) bands (ev): -8.2004 -8.1995 -8.1621 -8.1614 -2.7920 -2.7915 1.7208 1.7589 3.1589 3.2451 3.2952 3.3208 4.8383 4.9346 5.1301 5.1490 5.6953 5.7373 8.0570 8.0888 8.8964 8.9103 9.2136 9.2289 12.9519 12.9553 k = 0.0881 0.1525 0.3902 ( 866 PWs) bands (ev): -8.2184 -8.2175 -8.1849 -8.1842 -2.7384 -2.7379 1.7554 1.7914 3.2190 3.3040 3.3577 3.3847 4.8653 4.9591 5.1464 5.1640 5.6810 5.7226 8.0402 8.0711 8.8119 8.8255 9.1128 9.1264 12.8848 12.8881 k = 0.0818 0.1416 0.3902 ( 866 PWs) bands (ev): -8.2353 -8.2345 -8.2063 -8.2057 -2.6873 -2.6868 1.7869 1.8208 3.2771 3.3591 3.4169 3.4438 4.8974 4.9882 5.1682 5.1845 5.6679 5.7091 8.0239 8.0539 8.7258 8.7388 9.0090 9.0207 12.8214 12.8244 k = 0.0755 0.1307 0.3902 ( 866 PWs) bands (ev): -8.2512 -8.2504 -8.2263 -8.2258 -2.6388 -2.6384 1.8155 1.8469 3.3326 3.4101 3.4721 3.4979 4.9343 5.0217 5.1953 5.2100 5.6559 5.6968 8.0082 8.0372 8.6389 8.6513 8.9034 8.9132 12.7619 12.7648 k = 0.0692 0.1198 0.3902 ( 862 PWs) bands (ev): -8.2659 -8.2652 -8.2449 -8.2444 -2.5933 -2.5929 1.8412 1.8701 3.3851 3.4567 3.5233 3.5469 4.9757 5.0592 5.2273 5.2403 5.6449 5.6857 7.9931 8.0211 8.5521 8.5638 8.7975 8.8053 12.7066 12.7093 k = 0.0629 0.1089 0.3902 ( 862 PWs) bands (ev): -8.2795 -8.2788 -8.2620 -8.2616 -2.5510 -2.5506 1.8640 1.8903 3.4339 3.4985 3.5701 3.5907 5.0210 5.1003 5.2635 5.2746 5.6348 5.6755 7.9785 8.0056 8.4665 8.4771 8.6925 8.6981 12.6557 12.6581 k = 0.0566 0.0980 0.3902 ( 862 PWs) bands (ev): -8.2919 -8.2913 -8.2776 -8.2772 -2.5120 -2.5117 1.8842 1.9078 3.4787 3.5354 3.6126 3.6297 5.0695 5.1442 5.3031 5.3119 5.6254 5.6661 7.9644 7.9905 8.3832 8.3926 8.5900 8.5933 12.6092 12.6115 k = 0.0503 0.0871 0.3902 ( 862 PWs) bands (ev): -8.3030 -8.3025 -8.2916 -8.2913 -2.4766 -2.4763 1.9018 1.9228 3.5189 3.5675 3.6505 3.6639 5.1203 5.1902 5.3449 5.3513 5.6166 5.6576 7.9506 7.9756 8.3033 8.3113 8.4918 8.4926 12.5674 12.5694 k = 0.0440 0.0763 0.3902 ( 862 PWs) bands (ev): -8.3129 -8.3124 -8.3041 -8.3038 -2.4449 -2.4446 1.9171 1.9354 3.5544 3.5948 3.6839 3.6937 5.1723 5.2372 5.3879 5.3914 5.6082 5.6495 7.9367 7.9606 8.2284 8.2349 8.3981 8.3997 12.5306 12.5324 k = 0.0377 0.0654 0.3902 ( 862 PWs) bands (ev): -8.3216 -8.3212 -8.3148 -8.3146 -2.4171 -2.4169 1.9301 1.9458 3.5849 3.6177 3.7126 3.7192 5.2242 5.2838 5.4302 5.4306 5.6001 5.6420 7.9226 7.9451 8.1598 8.1647 8.3118 8.3158 12.4983 12.4999 k = 0.0314 0.0545 0.3902 ( 866 PWs) bands (ev): -8.3290 -8.3286 -8.3240 -8.3238 -2.3933 -2.3931 1.9411 1.9540 3.6105 3.6362 3.7366 3.7406 5.2746 5.3285 5.4670 5.4701 5.5921 5.6347 7.9075 7.9282 8.0993 8.1027 8.2361 8.2420 12.4707 12.4720 k = 0.0252 0.0436 0.3902 ( 862 PWs) bands (ev): -8.3351 -8.3348 -8.3314 -8.3313 -2.3736 -2.3735 1.9501 1.9605 3.6314 3.6507 3.7560 3.7581 5.3219 5.3697 5.4988 5.5057 5.5845 5.6277 7.8913 7.9095 8.0489 8.0509 8.1735 8.1804 12.4482 12.4493 k = 0.0189 0.0327 0.3902 ( 858 PWs) bands (ev): -8.3400 -8.3397 -8.3371 -8.3371 -2.3583 -2.3582 1.9573 1.9651 3.6477 3.6614 3.7709 3.7719 5.3645 5.4051 5.5240 5.5339 5.5792 5.6210 7.8747 7.8893 8.0095 8.0104 8.1258 8.1325 12.4307 12.4315 k = 0.0126 0.0218 0.3902 ( 858 PWs) bands (ev): -8.3435 -8.3433 -8.3411 -8.3411 -2.3472 -2.3471 1.9628 1.9679 3.6597 3.6684 3.7814 3.7817 5.4007 5.4320 5.5407 5.5483 5.5820 5.6150 7.8598 7.8699 7.9814 7.9817 8.0935 8.0987 12.4182 12.4187 k = 0.0063 0.0109 0.3902 ( 854 PWs) bands (ev): -8.3457 -8.3456 -8.3434 -8.3434 -2.3405 -2.3405 1.9665 1.9691 3.6676 3.6718 3.7877 3.7877 5.4285 5.4464 5.5483 5.5498 5.5931 5.6095 7.8500 7.8551 7.9645 7.9645 8.0758 8.0785 12.4108 12.4111 k = 0.0000 0.0000 0.3902 ( 854 PWs) bands (ev): -8.3464 -8.3464 -8.3442 -8.3442 -2.3383 -2.3383 1.9686 1.9686 3.6716 3.6716 3.7897 3.7897 5.4449 5.4449 5.5497 5.5497 5.6029 5.6029 7.8481 7.8481 7.9588 7.9588 8.0711 8.0711 12.4084 12.4084 k = 0.5000 0.2887 0.3902 ( 868 PWs) bands (ev): -7.6720 -7.6720 -7.3372 -7.3372 -4.3366 -4.3366 0.1349 0.1349 2.3276 2.3276 2.5097 2.5097 4.3359 4.3359 4.8215 4.8215 6.8834 6.8834 8.2845 8.2845 9.5448 9.5448 10.1529 10.1529 12.9553 12.9553 k = 0.5000 0.2887 0.3776 ( 868 PWs) bands (ev): -7.6815 -7.6798 -7.3284 -7.3266 -4.3380 -4.3374 0.1365 0.1387 2.2939 2.3322 2.5029 2.5402 4.3269 4.3495 4.8124 4.8332 6.8593 6.8715 8.2976 8.3051 9.5186 9.5590 10.1290 10.1805 12.9450 12.9649 k = 0.5000 0.2887 0.3650 ( 878 PWs) bands (ev): -7.7054 -7.7026 -7.3023 -7.2992 -4.3416 -4.3404 0.1434 0.1478 2.2462 2.3039 2.5235 2.5791 4.3228 4.3674 4.8060 4.8472 6.8020 6.8259 8.3417 8.3559 9.4836 9.5596 10.1109 10.2088 12.9338 12.9729 k = 0.5000 0.2887 0.3525 ( 878 PWs) bands (ev): -7.7387 -7.7352 -7.2641 -7.2601 -4.3473 -4.3455 0.1555 0.1622 2.1921 2.2576 2.5567 2.6192 4.3240 4.3894 4.8023 4.8629 6.7189 6.7540 8.4096 8.4292 9.4444 9.5477 10.0992 10.2349 12.9214 12.9786 k = 0.5000 0.2887 0.3399 ( 874 PWs) bands (ev): -7.7773 -7.7733 -7.2180 -7.2135 -4.3551 -4.3527 0.1730 0.1819 2.1346 2.2036 2.5922 2.6574 4.3310 4.4155 4.8008 4.8798 6.6171 6.6631 8.4918 8.5150 9.4060 9.5273 10.0925 10.2564 12.9067 12.9803 k = 0.5000 0.2887 0.3273 ( 874 PWs) bands (ev): -7.8184 -7.8142 -7.1670 -7.1621 -4.3650 -4.3621 0.1955 0.2066 2.0752 2.1458 2.6260 2.6923 4.3441 4.4457 4.8009 4.8970 6.5029 6.5602 8.5781 8.6023 9.3751 9.5045 10.0880 10.2710 12.8879 12.9755 k = 0.5000 0.2887 0.3147 ( 874 PWs) bands (ev): -7.8606 -7.8563 -7.1126 -7.1075 -4.3768 -4.3734 0.2231 0.2364 2.0146 2.0860 2.6564 2.7232 4.3636 4.4799 4.8017 4.9135 6.3813 6.4509 8.6587 8.6795 9.3605 9.4871 10.0838 10.2779 12.8633 12.9621 k = 0.5000 0.2887 0.3021 ( 866 PWs) bands (ev): -7.9029 -7.8986 -7.0558 -7.0507 -4.3906 -4.3866 0.2557 0.2711 1.9536 2.0252 2.6827 2.7498 4.3895 4.5183 4.8022 4.9282 6.2561 6.3393 8.7220 8.7354 9.3725 9.4837 10.0789 10.2769 12.8312 12.9382 k = 0.5000 0.2887 0.2895 ( 866 PWs) bands (ev): -7.9447 -7.9405 -6.9975 -6.9923 -4.4061 -4.4017 0.2929 0.3105 1.8924 1.9639 2.7045 2.7719 4.4216 4.5604 4.8010 4.9396 6.1307 6.2290 8.7519 8.7700 9.4162 9.5003 10.0742 10.2686 12.7902 12.9023 k = 0.5000 0.2887 0.2769 ( 870 PWs) bands (ev): -7.9857 -7.9816 -6.9379 -6.9327 -4.4234 -4.4186 0.3348 0.3544 1.8316 1.9026 2.7218 2.7896 4.4594 4.6057 4.7968 4.9459 6.0080 6.1231 8.7483 8.7833 9.4854 9.5369 10.0729 10.2550 12.7395 12.8538 k = 0.5000 0.2887 0.2643 ( 870 PWs) bands (ev): -8.0256 -8.0216 -6.8775 -6.8723 -4.4422 -4.4371 0.3810 0.4027 1.7713 1.8418 2.7347 2.8032 4.5018 4.6524 4.7897 4.9452 5.8914 6.0243 8.7250 8.7746 9.5593 9.5903 10.0816 10.2402 12.6792 12.7935 k = 0.5000 0.2887 0.2518 ( 862 PWs) bands (ev): -8.0642 -8.0604 -6.8165 -6.8115 -4.4626 -4.4571 0.4315 0.4551 1.7121 1.7817 2.7436 2.8131 4.5461 4.6933 4.7854 4.9350 5.7846 5.9353 8.6917 8.7504 9.6035 9.6628 10.1098 10.2319 12.6100 12.7224 k = 0.5000 0.2887 0.2392 ( 864 PWs) bands (ev): -8.1014 -8.0977 -6.7553 -6.7503 -4.4843 -4.4786 0.4858 0.5114 1.6540 1.7226 2.7488 2.8196 4.5843 4.7103 4.8042 4.9145 5.6916 5.8580 8.6545 8.7174 9.6172 9.7232 10.1642 10.2422 12.5324 12.6418 k = 0.5000 0.2887 0.2266 ( 864 PWs) bands (ev): -8.1371 -8.1335 -6.6940 -6.6892 -4.5072 -4.5013 0.5438 0.5712 1.5974 1.6649 2.7509 2.8233 4.5938 4.7158 4.8383 4.8955 5.6161 5.7937 8.6175 8.6805 9.6045 9.7493 10.2434 10.2841 12.4485 12.5541 k = 0.5000 0.2887 0.2140 ( 860 PWs) bands (ev): -8.1711 -8.1677 -6.6329 -6.6282 -4.5313 -4.5252 0.6052 0.6343 1.5425 1.6090 2.7504 2.8247 4.5583 4.7194 4.8410 4.9290 5.5604 5.7427 8.5832 8.6433 9.5711 9.7372 10.3391 10.3594 12.3596 12.4607 k = 0.5000 0.2887 0.2014 ( 862 PWs) bands (ev): -8.2035 -8.2003 -6.5722 -6.5677 -4.5564 -4.5502 0.6696 0.7002 1.4896 1.5549 2.7479 2.8242 4.4943 4.6716 4.8716 4.9876 5.5235 5.7038 8.5528 8.6075 9.5231 9.6960 10.4435 10.4580 12.2667 12.3629 k = 0.5000 0.2887 0.1888 ( 862 PWs) bands (ev): -8.2341 -8.2310 -6.5121 -6.5078 -4.5823 -4.5761 0.7367 0.7685 1.4389 1.5033 2.7438 2.8224 4.4141 4.5863 4.9293 5.0499 5.5031 5.6757 8.5276 8.5750 9.4655 9.6362 10.5530 10.5672 12.1716 12.2628 k = 0.5000 0.2887 0.1762 ( 858 PWs) bands (ev): -8.2629 -8.2600 -6.4529 -6.4488 -4.6088 -4.6027 0.8059 0.8386 1.3909 1.4546 2.7388 2.8198 4.3231 4.4842 4.9954 5.1115 5.4959 5.6569 8.5082 8.5466 9.4016 9.5648 10.6649 10.6791 12.0756 12.1614 k = 0.5000 0.2887 0.1636 ( 860 PWs) bands (ev): -8.2898 -8.2872 -6.3949 -6.3910 -4.6359 -4.6298 0.8767 0.9094 1.3459 1.4096 2.7333 2.8169 4.2246 4.3733 5.0638 5.1698 5.4996 5.6463 8.4942 8.5225 9.3337 9.4861 10.7759 10.7896 11.9795 12.0600 k = 0.5000 0.2887 0.1511 ( 866 PWs) bands (ev): -8.3149 -8.3124 -6.3382 -6.3347 -4.6633 -4.6573 0.9477 0.9795 1.3045 1.3697 2.7278 2.8142 4.1210 4.2575 5.1308 5.2225 5.5124 5.6440 8.4851 8.5035 9.2637 9.4026 10.8841 10.8969 11.8845 11.9594 k = 0.5000 0.2887 0.1385 ( 862 PWs) bands (ev): -8.3381 -8.3358 -6.2834 -6.2801 -4.6907 -4.6849 1.0169 1.0460 1.2686 1.3377 2.7230 2.8121 4.0145 4.1394 5.1930 5.2683 5.5329 5.6513 8.4784 8.4924 9.1937 9.3171 10.9877 10.9995 11.7922 11.8615 k = 0.5000 0.2887 0.1259 ( 868 PWs) bands (ev): -8.3593 -8.3572 -6.2306 -6.2276 -4.7180 -4.7125 1.0778 1.1025 1.2430 1.3202 2.7193 2.8111 3.9064 4.0208 5.2455 5.3076 5.5589 5.6703 8.4694 8.4919 9.1249 9.2306 11.0852 11.0958 11.7029 11.7664 k = 0.5000 0.2887 0.1133 ( 868 PWs) bands (ev): -8.3786 -8.3767 -6.1804 -6.1777 -4.7448 -4.7396 1.1143 1.1342 1.2460 1.3290 2.7174 2.8119 3.7981 3.9031 5.2842 5.3418 5.5902 5.7012 8.4612 8.4982 9.0589 9.1452 11.1756 11.1851 11.6187 11.6763 k = 0.5000 0.2887 0.1007 ( 868 PWs) bands (ev): -8.3959 -8.3942 -6.1330 -6.1307 -4.7707 -4.7659 1.1172 1.1316 1.2913 1.3675 2.7178 2.8148 3.6907 3.7875 5.3098 5.3690 5.6281 5.7408 8.4549 8.5085 8.9968 9.0628 11.2574 11.2660 11.5411 11.5924 k = 0.5000 0.2887 0.0881 ( 868 PWs) bands (ev): -8.4111 -8.4097 -6.0891 -6.0871 -4.7955 -4.7911 1.1020 1.1155 1.3540 1.4222 2.7215 2.8205 3.5854 3.6749 5.3267 5.3866 5.6730 5.7843 8.4503 8.5209 8.9392 8.9856 11.3268 11.3356 11.4739 11.5180 k = 0.5000 0.2887 0.0755 ( 872 PWs) bands (ev): -8.4244 -8.4231 -6.0492 -6.0475 -4.8185 -4.8146 1.0829 1.0962 1.4193 1.4810 2.7292 2.8297 3.4830 3.5666 5.3386 5.3955 5.7223 5.8274 8.4471 8.5336 8.8847 8.9180 11.3595 11.3795 11.4413 11.4685 k = 0.5000 0.2887 0.0629 ( 864 PWs) bands (ev): -8.4356 -8.4345 -6.0138 -6.0124 -4.8394 -4.8360 1.0650 1.0773 1.4821 1.5374 2.7422 2.8428 3.3848 3.4638 5.3475 5.3983 5.7724 5.8668 8.4453 8.5442 8.8310 8.8660 11.3260 11.3550 11.4753 11.4858 k = 0.5000 0.2887 0.0504 ( 864 PWs) bands (ev): -8.4448 -8.4439 -5.9836 -5.9826 -4.8575 -4.8547 1.0499 1.0604 1.5395 1.5873 2.7613 2.8602 3.2924 3.3677 5.3548 5.3972 5.8200 5.8999 8.4454 8.5492 8.7835 8.8276 11.2828 11.3077 11.5186 11.5250 k = 0.5000 0.2887 0.0378 ( 864 PWs) bands (ev): -8.4519 -8.4513 -5.9593 -5.9585 -4.8722 -4.8701 1.0381 1.0464 1.5892 1.6277 2.7875 2.8813 3.2082 3.2800 5.3611 5.3937 5.8624 5.9250 8.4486 8.5445 8.7506 8.7981 11.2468 11.2659 11.5547 11.5591 k = 0.5000 0.2887 0.0252 ( 870 PWs) bands (ev): -8.4570 -8.4565 -5.9414 -5.9409 -4.8831 -4.8817 1.0299 1.0356 1.6290 1.6562 2.8209 2.9029 3.1377 3.2027 5.3669 5.3890 5.8974 5.9405 8.4558 8.5290 8.7354 8.7747 11.2207 11.2336 11.5812 11.5840 k = 0.5000 0.2887 0.0126 ( 872 PWs) bands (ev): -8.4600 -8.4598 -5.9304 -5.9301 -4.8897 -4.8890 1.0255 1.0284 1.6568 1.6710 2.8596 2.9136 3.0945 3.1391 5.3725 5.3837 5.9237 5.9456 8.4681 8.5074 8.7346 8.7564 11.2062 11.2127 11.5977 11.5990 k = 0.5000 0.2887-0.0000 ( 872 PWs) bands (ev): -8.4609 -8.4609 -5.9266 -5.9266 -4.8917 -4.8917 1.0251 1.0251 1.6711 1.6711 2.8965 2.8965 3.0973 3.0973 5.3781 5.3781 5.9400 5.9400 8.4859 8.4859 8.7427 8.7427 11.2034 11.2034 11.6036 11.6036 k = 0.3333 0.5774-0.0000 ( 852 PWs) bands (ev): -8.2929 -8.2929 -5.5112 -5.5093 -5.5093 -5.5030 1.3012 1.3857 1.3857 1.4031 3.4411 3.4442 3.4442 3.5586 3.7633 3.7633 4.2569 4.2569 10.4120 10.4341 10.5228 10.5228 11.0192 11.0192 13.0198 13.0198 k = 0.3333 0.5774 0.0126 ( 858 PWs) bands (ev): -8.2920 -8.2917 -5.5659 -5.5645 -5.4535 -5.4507 1.2820 1.3294 1.4193 1.4398 3.3593 3.4035 3.5290 3.6054 3.7270 3.7505 4.2653 4.3084 10.3913 10.4489 10.4937 10.5454 11.0142 11.0152 13.0211 13.0250 k = 0.3333 0.5774 0.0252 ( 858 PWs) bands (ev): -8.2891 -8.2886 -5.6234 -5.6223 -5.3985 -5.3953 1.2421 1.2723 1.4498 1.4899 3.2825 3.3458 3.5665 3.6875 3.6914 3.7096 4.3286 4.3978 10.3569 10.4584 10.4659 10.5622 11.0005 11.0025 13.0295 13.0371 k = 0.3333 0.5774 0.0378 ( 864 PWs) bands (ev): -8.2842 -8.2834 -5.6815 -5.6810 -5.3444 -5.3407 1.1964 1.2156 1.4792 1.5338 3.2169 3.2957 3.4983 3.5969 3.7872 3.7894 4.4229 4.5059 10.3155 10.4165 10.4780 10.5729 10.9782 10.9809 13.0445 13.0558 k = 0.3333 0.5774 0.0504 ( 870 PWs) bands (ev): -8.2772 -8.2762 -5.7404 -5.7404 -5.2913 -5.2871 1.1493 1.1601 1.5020 1.5692 3.1653 3.2588 3.3980 3.4947 3.8944 3.8947 4.5322 4.6234 10.2679 10.3681 10.4848 10.5778 10.9478 10.9509 13.0664 13.0809 k = 0.3333 0.5774 0.0629 ( 873 PWs) bands (ev): -8.2683 -8.2671 -5.8004 -5.8000 -5.2391 -5.2345 1.1028 1.1066 1.5156 1.5935 3.1292 3.2379 3.2902 3.3891 4.0048 4.0108 4.6493 4.7462 10.2137 10.3129 10.4863 10.5769 10.9097 10.9128 13.0947 13.1123 k = 0.3333 0.5774 0.0755 ( 873 PWs) bands (ev): -8.2573 -8.2559 -5.8611 -5.8601 -5.1879 -5.1829 1.0557 1.0577 1.5184 1.6049 3.1071 3.1799 3.2345 3.2867 4.1195 4.1318 4.7707 4.8722 10.1528 10.2508 10.4826 10.5702 10.8644 10.8671 13.1295 13.1497 k = 0.3333 0.5774 0.0881 ( 870 PWs) bands (ev): -8.2444 -8.2427 -5.9223 -5.9209 -5.1378 -5.1323 1.0077 1.0148 1.5097 1.6022 3.0692 3.0827 3.2068 3.2492 4.2377 4.2564 4.8947 5.0002 10.0852 10.1818 10.4736 10.5578 10.8125 10.8143 13.1705 13.1929 k = 0.3333 0.5774 0.1007 ( 870 PWs) bands (ev): -8.2294 -8.2275 -5.9840 -5.9821 -5.0887 -5.0829 0.9629 0.9746 1.4898 1.5855 2.9588 3.0139 3.1923 3.2816 4.3588 4.3837 5.0200 5.1294 10.0107 10.1056 10.4594 10.5396 10.7544 10.7549 13.2174 13.2416 k = 0.3333 0.5774 0.1133 ( 858 PWs) bands (ev): -8.2125 -8.2103 -6.0462 -6.0438 -5.0408 -5.0346 0.9217 0.9375 1.4598 1.5560 2.8495 2.9156 3.2278 3.3310 4.4824 4.5136 5.1463 5.2595 9.9294 10.0224 10.4401 10.5160 10.6896 10.6909 13.2712 13.2970 k = 0.3333 0.5774 0.1259 ( 858 PWs) bands (ev): -8.1937 -8.1912 -6.1087 -6.1060 -4.9941 -4.9876 0.8842 0.9036 1.4211 1.5157 2.7415 2.8111 3.2879 3.3955 4.6078 4.6450 5.2727 5.3898 9.8410 9.9319 10.4155 10.4865 10.6188 10.6224 13.3294 13.3564 k = 0.3333 0.5774 0.1385 ( 858 PWs) bands (ev): -8.1729 -8.1702 -6.1716 -6.1685 -4.9486 -4.9419 0.8505 0.8732 1.3755 1.4669 2.6352 2.7061 3.3653 3.4734 4.7346 4.7779 5.3989 5.5201 9.7457 9.8345 10.3860 10.4514 10.5433 10.5494 13.3930 13.4209 k = 0.3333 0.5774 0.1511 ( 858 PWs) bands (ev): -8.1501 -8.1473 -6.2348 -6.2312 -4.9045 -4.8975 0.8209 0.8466 1.3247 1.4120 2.5306 2.6019 3.4562 3.5629 4.8627 4.9119 5.5245 5.6499 9.6437 9.7304 10.3515 10.4101 10.4644 10.4725 13.4619 13.4905 k = 0.3333 0.5774 0.1636 ( 849 PWs) bands (ev): -8.1255 -8.1224 -6.2981 -6.2942 -4.8617 -4.8546 0.7953 0.8237 1.2705 1.3530 2.4281 2.4993 3.5583 3.6625 4.9917 5.0469 5.6491 5.7790 9.5353 9.6197 10.3123 10.3590 10.3864 10.3925 13.5366 13.5655 k = 0.3333 0.5774 0.1762 ( 849 PWs) bands (ev): -8.0990 -8.0957 -6.3616 -6.3574 -4.8204 -4.8132 0.7739 0.8047 1.2140 1.2915 2.3278 2.3985 3.6693 3.7705 5.1211 5.1823 5.7722 5.9070 9.4208 9.5029 10.2686 10.2845 10.3097 10.3237 13.6159 13.6450 k = 0.3333 0.5774 0.1888 ( 849 PWs) bands (ev): -8.0706 -8.0671 -6.4251 -6.4206 -4.7807 -4.7734 0.7566 0.7897 1.1567 1.2289 2.2297 2.2999 3.7878 3.8857 5.2505 5.3179 5.8934 6.0334 9.3005 9.3804 10.1969 10.2206 10.2248 10.2668 13.7002 13.7294 k = 0.3333 0.5774 0.2014 ( 855 PWs) bands (ev): -8.0404 -8.0367 -6.4887 -6.4839 -4.7426 -4.7353 0.7436 0.7786 1.0995 1.1663 2.1339 2.2035 3.9124 4.0068 5.3798 5.4534 6.0123 6.1578 9.1748 9.2524 10.1055 10.1382 10.1684 10.2069 13.7894 13.8184 k = 0.3333 0.5774 0.2140 ( 852 PWs) bands (ev): -8.0084 -8.0044 -6.5521 -6.5471 -4.7062 -4.6990 0.7348 0.7716 1.0433 1.1048 2.0406 2.1096 4.0422 4.1332 5.5086 5.5886 6.1283 6.2797 9.0447 9.1201 10.0125 10.0511 10.1129 10.1438 13.8838 13.9125 k = 0.3333 0.5774 0.2266 ( 852 PWs) bands (ev): -7.9746 -7.9704 -6.6154 -6.6102 -4.6716 -4.6646 0.7301 0.7684 0.9888 1.0449 1.9500 2.0182 4.1758 4.2634 5.6364 5.7231 6.2408 6.3986 8.9105 8.9838 9.9187 9.9640 10.0541 10.0773 13.9830 14.0106 k = 0.3333 0.5774 0.2392 ( 852 PWs) bands (ev): -7.9391 -7.9347 -6.6785 -6.6730 -4.6389 -4.6321 0.7297 0.7690 0.9369 0.9873 1.8619 1.9294 4.3127 4.3969 5.7629 5.8566 6.3491 6.5137 8.7731 8.8442 9.8250 9.8775 9.9925 10.0077 14.0445 14.0500 k = 0.3333 0.5774 0.2518 ( 852 PWs) bands (ev): -7.9018 -7.8972 -6.7413 -6.7356 -4.6083 -4.6018 0.7335 0.7730 0.8885 0.9326 1.7766 1.8434 4.4517 4.5324 5.8875 5.9884 6.4523 6.6241 8.6333 8.7022 9.7324 9.7928 9.9288 9.9356 14.0505 14.0588 k = 0.3333 0.5774 0.2643 ( 852 PWs) bands (ev): -7.8629 -7.8581 -6.8036 -6.7979 -4.5798 -4.5737 0.7414 0.7784 0.8459 0.8812 1.6941 1.7602 4.5919 4.6691 6.0099 6.1183 6.5497 6.7290 8.4922 8.5588 9.6421 9.7107 9.8614 9.8633 14.0610 14.0713 k = 0.3333 0.5774 0.2769 ( 852 PWs) bands (ev): -7.8223 -7.8173 -6.8656 -6.8596 -4.5536 -4.5478 0.7535 0.7745 0.8201 0.8334 1.6145 1.6798 4.7322 4.8057 6.1294 6.2457 6.6400 6.8270 8.3508 8.4150 9.5552 9.6325 9.7858 9.7969 14.0752 14.0871 k = 0.3333 0.5774 0.2895 ( 858 PWs) bands (ev): -7.7801 -7.7750 -6.9269 -6.9209 -4.5298 -4.5244 0.7475 0.7696 0.7895 0.8253 1.5379 1.6024 4.8714 4.9409 6.2454 6.3698 6.7221 6.9168 8.2105 8.2719 9.4733 9.5594 9.7094 9.7302 14.0922 14.1052 k = 0.3333 0.5774 0.3021 ( 858 PWs) bands (ev): -7.7363 -7.7311 -6.9877 -6.9816 -4.5084 -4.5035 0.7156 0.7499 0.7897 0.8437 1.4643 1.5280 5.0080 5.0731 6.3571 6.4901 6.7947 6.9966 8.0733 8.1314 9.3982 9.4929 9.6334 9.6643 14.1117 14.1252 k = 0.3333 0.5774 0.3147 ( 861 PWs) bands (ev): -7.6910 -7.6856 -7.0478 -7.0417 -4.4895 -4.4853 0.6863 0.7148 0.8138 0.8678 1.3938 1.4567 5.1400 5.2000 6.4637 6.6055 6.8564 7.0644 7.9412 7.9954 9.3318 9.4345 9.5585 9.6000 14.1322 14.1454 k = 0.3333 0.5774 0.3273 ( 861 PWs) bands (ev): -7.6443 -7.6387 -7.1071 -7.1010 -4.4733 -4.4697 0.6610 0.6844 0.8418 0.8964 1.3266 1.3886 5.2648 5.3188 6.5643 6.7148 6.9057 7.1183 7.8172 7.8664 9.2764 9.3858 9.4862 9.5387 14.1531 14.1656 k = 0.3333 0.5774 0.3399 ( 855 PWs) bands (ev): -7.5960 -7.5904 -7.1656 -7.1595 -4.4599 -4.4570 0.6404 0.6590 0.8738 0.9292 1.2626 1.3237 5.3791 5.4258 6.6576 6.8168 6.9414 7.1562 7.7051 7.7478 9.2340 9.3482 9.4177 9.4815 14.1733 14.1844 k = 0.3333 0.5774 0.3525 ( 861 PWs) bands (ev): -7.5465 -7.5407 -7.2233 -7.2171 -4.4493 -4.4470 0.6246 0.6385 0.9094 0.9657 1.2020 1.2622 5.4786 5.5162 6.7423 6.9097 6.9622 7.1762 7.6093 7.6437 9.2064 9.3227 9.3546 9.4297 14.1909 14.1999 k = 0.3333 0.5774 0.3650 ( 858 PWs) bands (ev): -7.4956 -7.4897 -7.2799 -7.2737 -4.4415 -4.4400 0.6139 0.6231 0.9487 1.0061 1.1449 1.2040 5.5581 5.5849 6.8166 6.9672 6.9913 7.1776 7.5358 7.5600 9.1948 9.2992 9.3104 9.3853 14.2054 14.2117 k = 0.3333 0.5774 0.3776 ( 858 PWs) bands (ev): -7.4434 -7.4375 -7.3355 -7.3294 -4.4367 -4.4360 0.6084 0.6129 0.9910 1.0502 1.0918 1.1492 5.6119 5.6259 6.8785 6.9551 7.0582 7.1614 7.4907 7.5032 9.1994 9.2534 9.3111 9.3498 14.2152 14.2185 k = 0.3333 0.5774 0.3902 ( 858 PWs) bands (ev): -7.3901 -7.3901 -7.3856 -7.3824 -4.4349 -4.4349 0.6080 0.6080 1.0266 1.0527 1.0979 1.0979 5.6353 5.6353 6.9253 6.9253 7.0949 7.1418 7.4792 7.4792 9.2178 9.2211 9.3246 9.3246 14.2196 14.2196 Writing output data file Se.save init_run : 0.23s CPU 0.15s WALL ( 1 calls) electrons : 100.21s CPU 54.33s WALL ( 1 calls) Called by init_run: wfcinit : 0.04s CPU 0.04s WALL ( 1 calls) potinit : 0.09s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 100.17s CPU 54.30s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.00s WALL ( 1 calls) newd : 0.04s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.02s WALL ( 354 calls) cegterg : 92.29s CPU 49.19s WALL ( 434 calls) Called by sum_band: Called by *egterg: h_psi : 35.49s CPU 20.17s WALL ( 6755 calls) s_psi : 0.72s CPU 0.40s WALL ( 6755 calls) g_psi : 0.04s CPU 0.03s WALL ( 5967 calls) cdiaghg : 55.19s CPU 28.24s WALL ( 6321 calls) cegterg:over : 2.24s CPU 1.24s WALL ( 5967 calls) cegterg:upda : 1.49s CPU 0.81s WALL ( 5967 calls) cegterg:last : 0.83s CPU 0.43s WALL ( 1111 calls) cdiaghg:chol : 2.53s CPU 1.33s WALL ( 6321 calls) cdiaghg:inve : 0.96s CPU 0.54s WALL ( 6321 calls) cdiaghg:para : 2.85s CPU 1.60s WALL ( 12642 calls) Called by h_psi: h_psi:vloc : 33.32s CPU 18.94s WALL ( 6755 calls) h_psi:vnl : 2.07s CPU 1.19s WALL ( 6755 calls) add_vuspsi : 0.90s CPU 0.53s WALL ( 6755 calls) General routines calbec : 1.13s CPU 0.63s WALL ( 6755 calls) fft : 0.06s CPU 0.03s WALL ( 19 calls) ffts : 0.04s CPU 0.02s WALL ( 4 calls) fftw : 31.81s CPU 18.18s WALL ( 332000 calls) interpolate : 0.05s CPU 0.02s WALL ( 4 calls) davcio : 0.24s CPU 0.19s WALL ( 708 calls) Parallel routines fft_scatter : 18.34s CPU 10.42s WALL ( 332023 calls) PWSCF : 1m46.11s CPU 1m 9.20s WALL This run was terminated on: 10: 1: 9 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=