Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:57:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./NiO2.save/ file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 17 10 3 570 247 42 Max 18 11 4 574 263 48 Sum 637 367 121 20619 9169 1617 bravais-lattice index = 14 lattice parameter (alat) = 5.3189 a.u. unit-cell volume = 209.4904 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.318889 celldm(2)= 1.000000 celldm(3)= 1.706181 celldm(4)= 0.289877 celldm(5)= 0.289877 celldm(6)= 0.500190 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500190 0.865916 0.000000 ) a(3) = ( 0.494583 0.285475 1.607777 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577643 -0.205053 ) b(2) = ( 0.000000 1.154847 -0.205053 ) b(3) = ( 0.000000 0.000000 0.621977 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Ni 10.00 58.69340 Ni( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 536 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0018657 k( 2) = ( 0.0072464 0.0041826 -0.0029718), wk = 0.0018657 k( 3) = ( 0.0144928 0.0083653 -0.0059436), wk = 0.0018657 k( 4) = ( 0.0217391 0.0125479 -0.0089154), wk = 0.0018657 k( 5) = ( 0.0289855 0.0167306 -0.0118872), wk = 0.0018657 k( 6) = ( 0.0362319 0.0209132 -0.0148589), wk = 0.0018657 k( 7) = ( 0.0434783 0.0250958 -0.0178307), wk = 0.0018657 k( 8) = ( 0.0507246 0.0292785 -0.0208025), wk = 0.0018657 k( 9) = ( 0.0579710 0.0334611 -0.0237743), wk = 0.0018657 k( 10) = ( 0.0652174 0.0376437 -0.0267461), wk = 0.0018657 k( 11) = ( 0.0724638 0.0418264 -0.0297179), wk = 0.0018657 k( 12) = ( 0.0797101 0.0460090 -0.0326897), wk = 0.0018657 k( 13) = ( 0.0869565 0.0501916 -0.0356615), wk = 0.0018657 k( 14) = ( 0.0942029 0.0543743 -0.0386332), wk = 0.0018657 k( 15) = ( 0.1014493 0.0585569 -0.0416050), wk = 0.0018657 k( 16) = ( 0.1086957 0.0627396 -0.0445768), wk = 0.0018657 k( 17) = ( 0.1159420 0.0669222 -0.0475486), wk = 0.0018657 k( 18) = ( 0.1231884 0.0711048 -0.0505204), wk = 0.0018657 k( 19) = ( 0.1304348 0.0752875 -0.0534922), wk = 0.0018657 k( 20) = ( 0.1376812 0.0794701 -0.0564640), wk = 0.0018657 k( 21) = ( 0.1449275 0.0836527 -0.0594358), wk = 0.0018657 k( 22) = ( 0.1521739 0.0878354 -0.0624075), wk = 0.0018657 k( 23) = ( 0.1594203 0.0920180 -0.0653793), wk = 0.0018657 k( 24) = ( 0.1666667 0.0962007 -0.0683511), wk = 0.0018657 k( 25) = ( 0.1739130 0.1003833 -0.0713229), wk = 0.0018657 k( 26) = ( 0.1811594 0.1045659 -0.0742947), wk = 0.0018657 k( 27) = ( 0.1884058 0.1087486 -0.0772665), wk = 0.0018657 k( 28) = ( 0.1956522 0.1129312 -0.0802383), wk = 0.0018657 k( 29) = ( 0.2028986 0.1171138 -0.0832101), wk = 0.0018657 k( 30) = ( 0.2101449 0.1212965 -0.0861818), wk = 0.0018657 k( 31) = ( 0.2173913 0.1254791 -0.0891536), wk = 0.0018657 k( 32) = ( 0.2246377 0.1296617 -0.0921254), wk = 0.0018657 k( 33) = ( 0.2318841 0.1338444 -0.0950972), wk = 0.0018657 k( 34) = ( 0.2391304 0.1380270 -0.0980690), wk = 0.0018657 k( 35) = ( 0.2463768 0.1422097 -0.1010408), wk = 0.0018657 k( 36) = ( 0.2536232 0.1463923 -0.1040126), wk = 0.0018657 k( 37) = ( 0.2608696 0.1505749 -0.1069844), wk = 0.0018657 k( 38) = ( 0.2681159 0.1547576 -0.1099561), wk = 0.0018657 k( 39) = ( 0.2753623 0.1589402 -0.1129279), wk = 0.0018657 k( 40) = ( 0.2826087 0.1631228 -0.1158997), wk = 0.0018657 k( 41) = ( 0.2898551 0.1673055 -0.1188715), wk = 0.0018657 k( 42) = ( 0.2971014 0.1714881 -0.1218433), wk = 0.0018657 k( 43) = ( 0.3043478 0.1756708 -0.1248151), wk = 0.0018657 k( 44) = ( 0.3115942 0.1798534 -0.1277869), wk = 0.0018657 k( 45) = ( 0.3188406 0.1840360 -0.1307587), wk = 0.0018657 k( 46) = ( 0.3260870 0.1882187 -0.1337305), wk = 0.0018657 k( 47) = ( 0.3333333 0.1924013 -0.1367022), wk = 0.0018657 k( 48) = ( 0.3405797 0.1965839 -0.1396740), wk = 0.0018657 k( 49) = ( 0.3478261 0.2007666 -0.1426458), wk = 0.0018657 k( 50) = ( 0.3550725 0.2049492 -0.1456176), wk = 0.0018657 k( 51) = ( 0.3623188 0.2091319 -0.1485894), wk = 0.0018657 k( 52) = ( 0.3695652 0.2133145 -0.1515612), wk = 0.0018657 k( 53) = ( 0.3768116 0.2174971 -0.1545330), wk = 0.0018657 k( 54) = ( 0.3840580 0.2216798 -0.1575048), wk = 0.0018657 k( 55) = ( 0.3913044 0.2258624 -0.1604765), wk = 0.0018657 k( 56) = ( 0.3985507 0.2300450 -0.1634483), wk = 0.0018657 k( 57) = ( 0.4057971 0.2342277 -0.1664201), wk = 0.0018657 k( 58) = ( 0.4130435 0.2384103 -0.1693919), wk = 0.0018657 k( 59) = ( 0.4202899 0.2425930 -0.1723637), wk = 0.0018657 k( 60) = ( 0.4275362 0.2467756 -0.1753355), wk = 0.0018657 k( 61) = ( 0.4347826 0.2509582 -0.1783073), wk = 0.0018657 k( 62) = ( 0.4420290 0.2551409 -0.1812791), wk = 0.0018657 k( 63) = ( 0.4492754 0.2593235 -0.1842508), wk = 0.0018657 k( 64) = ( 0.4565217 0.2635061 -0.1872226), wk = 0.0018657 k( 65) = ( 0.4637681 0.2676888 -0.1901944), wk = 0.0018657 k( 66) = ( 0.4710145 0.2718714 -0.1931662), wk = 0.0018657 k( 67) = ( 0.4782609 0.2760540 -0.1961380), wk = 0.0018657 k( 68) = ( 0.4855073 0.2802367 -0.1991098), wk = 0.0018657 k( 69) = ( 0.4927536 0.2844193 -0.2020816), wk = 0.0018657 k( 70) = ( 0.5000000 0.2886020 -0.2050534), wk = 0.0018657 k( 71) = ( 0.5000000 0.2886020 -0.2050534), wk = 0.0018657 k( 72) = ( 0.5025067 0.2900489 -0.1969045), wk = 0.0018657 k( 73) = ( 0.5050135 0.2914958 -0.1887557), wk = 0.0018657 k( 74) = ( 0.5075202 0.2929427 -0.1806068), wk = 0.0018657 k( 75) = ( 0.5100270 0.2943896 -0.1724580), wk = 0.0018657 k( 76) = ( 0.5125337 0.2958365 -0.1643091), wk = 0.0018657 k( 77) = ( 0.5150404 0.2972834 -0.1561603), wk = 0.0018657 k( 78) = ( 0.5175472 0.2987303 -0.1480114), wk = 0.0018657 k( 79) = ( 0.5200539 0.3001772 -0.1398626), wk = 0.0018657 k( 80) = ( 0.5225607 0.3016241 -0.1317137), wk = 0.0018657 k( 81) = ( 0.5250674 0.3030710 -0.1235649), wk = 0.0018657 k( 82) = ( 0.5275741 0.3045179 -0.1154160), wk = 0.0018657 k( 83) = ( 0.5300809 0.3059648 -0.1072672), wk = 0.0018657 k( 84) = ( 0.5325876 0.3074117 -0.0991183), wk = 0.0018657 k( 85) = ( 0.5325876 0.3074117 -0.0991183), wk = 0.0018657 k( 86) = ( 0.5312298 0.3066279 -0.0905744), wk = 0.0018657 k( 87) = ( 0.5298720 0.3058442 -0.0820305), wk = 0.0018657 k( 88) = ( 0.5285142 0.3050605 -0.0734867), wk = 0.0018657 k( 89) = ( 0.5271564 0.3042767 -0.0649428), wk = 0.0018657 k( 90) = ( 0.5257985 0.3034930 -0.0563989), wk = 0.0018657 k( 91) = ( 0.5244407 0.3027092 -0.0478550), wk = 0.0018657 k( 92) = ( 0.5230829 0.3019255 -0.0393111), wk = 0.0018657 k( 93) = ( 0.5217251 0.3011418 -0.0307672), wk = 0.0018657 k( 94) = ( 0.5203673 0.3003580 -0.0222233), wk = 0.0018657 k( 95) = ( 0.5190094 0.2995743 -0.0136794), wk = 0.0018657 k( 96) = ( 0.5176516 0.2987906 -0.0051355), wk = 0.0018657 k( 97) = ( 0.5162938 0.2980068 0.0034084), wk = 0.0018657 k( 98) = ( 0.5149360 0.2972231 0.0119522), wk = 0.0018657 k( 99) = ( 0.5135782 0.2964393 0.0204961), wk = 0.0018657 k( 100) = ( 0.5122204 0.2956556 0.0290400), wk = 0.0018657 k( 101) = ( 0.5108625 0.2948719 0.0375839), wk = 0.0018657 k( 102) = ( 0.5095047 0.2940881 0.0461278), wk = 0.0018657 k( 103) = ( 0.5081469 0.2933044 0.0546717), wk = 0.0018657 k( 104) = ( 0.5067891 0.2925207 0.0632156), wk = 0.0018657 k( 105) = ( 0.5054313 0.2917369 0.0717595), wk = 0.0018657 k( 106) = ( 0.5040735 0.2909532 0.0803034), wk = 0.0018657 k( 107) = ( 0.5027156 0.2901694 0.0888473), wk = 0.0018657 k( 108) = ( 0.5013578 0.2893857 0.0973911), wk = 0.0018657 k( 109) = ( 0.5000000 0.2886020 0.1059350), wk = 0.0018657 k( 110) = ( 0.5000000 0.2886020 0.1059350), wk = 0.0018657 k( 111) = ( 0.5044779 0.2808440 0.1059350), wk = 0.0018657 k( 112) = ( 0.5089559 0.2730860 0.1059350), wk = 0.0018657 k( 113) = ( 0.5134338 0.2653280 0.1059350), wk = 0.0018657 k( 114) = ( 0.5179118 0.2575700 0.1059350), wk = 0.0018657 k( 115) = ( 0.5223897 0.2498120 0.1059350), wk = 0.0018657 k( 116) = ( 0.5268677 0.2420540 0.1059350), wk = 0.0018657 k( 117) = ( 0.5313456 0.2342960 0.1059350), wk = 0.0018657 k( 118) = ( 0.5358236 0.2265380 0.1059350), wk = 0.0018657 k( 119) = ( 0.5403015 0.2187800 0.1059350), wk = 0.0018657 k( 120) = ( 0.5447795 0.2110220 0.1059350), wk = 0.0018657 k( 121) = ( 0.5492574 0.2032640 0.1059350), wk = 0.0018657 k( 122) = ( 0.5537353 0.1955060 0.1059350), wk = 0.0018657 k( 123) = ( 0.5582133 0.1877480 0.1059350), wk = 0.0018657 k( 124) = ( 0.5626912 0.1799901 0.1059350), wk = 0.0018657 k( 125) = ( 0.5671692 0.1722320 0.1059350), wk = 0.0018657 k( 126) = ( 0.5716471 0.1644741 0.1059350), wk = 0.0018657 k( 127) = ( 0.5761251 0.1567161 0.1059350), wk = 0.0018657 k( 128) = ( 0.5806030 0.1489581 0.1059350), wk = 0.0018657 k( 129) = ( 0.5850810 0.1412001 0.1059350), wk = 0.0018657 k( 130) = ( 0.5895589 0.1334421 0.1059350), wk = 0.0018657 k( 131) = ( 0.5940368 0.1256841 0.1059350), wk = 0.0018657 k( 132) = ( 0.5985148 0.1179261 0.1059350), wk = 0.0018657 k( 133) = ( 0.6029927 0.1101681 0.1059350), wk = 0.0018657 k( 134) = ( 0.6074707 0.1024101 0.1059350), wk = 0.0018657 k( 135) = ( 0.6119486 0.0946521 0.1059350), wk = 0.0018657 k( 136) = ( 0.6164266 0.0868941 0.1059350), wk = 0.0018657 k( 137) = ( 0.6209045 0.0791361 0.1059350), wk = 0.0018657 k( 138) = ( 0.6253825 0.0713781 0.1059350), wk = 0.0018657 k( 139) = ( 0.6298604 0.0636201 0.1059350), wk = 0.0018657 k( 140) = ( 0.6343383 0.0558621 0.1059350), wk = 0.0018657 k( 141) = ( 0.6388163 0.0481041 0.1059350), wk = 0.0018657 k( 142) = ( 0.6432942 0.0403462 0.1059350), wk = 0.0018657 k( 143) = ( 0.6477722 0.0325882 0.1059350), wk = 0.0018657 k( 144) = ( 0.6522501 0.0248302 0.1059350), wk = 0.0018657 k( 145) = ( 0.6567281 0.0170722 0.1059350), wk = 0.0018657 k( 146) = ( 0.6612060 0.0093142 0.1059350), wk = 0.0018657 k( 147) = ( 0.6656840 0.0015562 0.1059350), wk = 0.0018657 k( 148) = ( 0.6701619 -0.0062018 0.1059350), wk = 0.0018657 k( 149) = ( 0.6746398 -0.0139598 0.1059350), wk = 0.0018657 k( 150) = ( 0.6791178 -0.0217178 0.1059350), wk = 0.0018657 k( 151) = ( 0.6835957 -0.0294758 0.1059350), wk = 0.0018657 k( 152) = ( 0.6880737 -0.0372338 0.1059350), wk = 0.0018657 k( 153) = ( 0.3119263 -0.5404092 0.3109884), wk = 0.0018657 k( 154) = ( 0.3074702 -0.5326891 0.3109884), wk = 0.0018657 k( 155) = ( 0.3030141 -0.5249690 0.3109884), wk = 0.0018657 k( 156) = ( 0.2985581 -0.5172488 0.3109884), wk = 0.0018657 k( 157) = ( 0.2941020 -0.5095287 0.3109884), wk = 0.0018657 k( 158) = ( 0.2896459 -0.5018086 0.3109884), wk = 0.0018657 k( 159) = ( 0.2851898 -0.4940884 0.3109884), wk = 0.0018657 k( 160) = ( 0.2807337 -0.4863683 0.3109884), wk = 0.0018657 k( 161) = ( 0.2762776 -0.4786482 0.3109884), wk = 0.0018657 k( 162) = ( 0.2718215 -0.4709281 0.3109884), wk = 0.0018657 k( 163) = ( 0.2673654 -0.4632079 0.3109884), wk = 0.0018657 k( 164) = ( 0.2629093 -0.4554878 0.3109884), wk = 0.0018657 k( 165) = ( 0.2584533 -0.4477677 0.3109884), wk = 0.0018657 k( 166) = ( 0.2539972 -0.4400475 0.3109884), wk = 0.0018657 k( 167) = ( 0.2495411 -0.4323274 0.3109884), wk = 0.0018657 k( 168) = ( 0.2450850 -0.4246073 0.3109884), wk = 0.0018657 k( 169) = ( 0.2406289 -0.4168871 0.3109884), wk = 0.0018657 k( 170) = ( 0.2361728 -0.4091670 0.3109884), wk = 0.0018657 k( 171) = ( 0.2317167 -0.4014469 0.3109884), wk = 0.0018657 k( 172) = ( 0.2272606 -0.3937267 0.3109884), wk = 0.0018657 k( 173) = ( 0.2228045 -0.3860066 0.3109884), wk = 0.0018657 k( 174) = ( 0.2183484 -0.3782865 0.3109884), wk = 0.0018657 k( 175) = ( 0.2138923 -0.3705663 0.3109884), wk = 0.0018657 k( 176) = ( 0.2094362 -0.3628462 0.3109884), wk = 0.0018657 k( 177) = ( 0.2049802 -0.3551261 0.3109884), wk = 0.0018657 k( 178) = ( 0.2005241 -0.3474059 0.3109884), wk = 0.0018657 k( 179) = ( 0.1960680 -0.3396858 0.3109884), wk = 0.0018657 k( 180) = ( 0.1916119 -0.3319657 0.3109884), wk = 0.0018657 k( 181) = ( 0.1871558 -0.3242455 0.3109884), wk = 0.0018657 k( 182) = ( 0.1826997 -0.3165254 0.3109884), wk = 0.0018657 k( 183) = ( 0.1782436 -0.3088053 0.3109884), wk = 0.0018657 k( 184) = ( 0.1737875 -0.3010852 0.3109884), wk = 0.0018657 k( 185) = ( 0.1693314 -0.2933650 0.3109884), wk = 0.0018657 k( 186) = ( 0.1648754 -0.2856449 0.3109884), wk = 0.0018657 k( 187) = ( 0.1604193 -0.2779248 0.3109884), wk = 0.0018657 k( 188) = ( 0.1559632 -0.2702046 0.3109884), wk = 0.0018657 k( 189) = ( 0.1515071 -0.2624845 0.3109884), wk = 0.0018657 k( 190) = ( 0.1470510 -0.2547643 0.3109884), wk = 0.0018657 k( 191) = ( 0.1425949 -0.2470442 0.3109884), wk = 0.0018657 k( 192) = ( 0.1381388 -0.2393241 0.3109884), wk = 0.0018657 k( 193) = ( 0.1336827 -0.2316040 0.3109884), wk = 0.0018657 k( 194) = ( 0.1292266 -0.2238838 0.3109884), wk = 0.0018657 k( 195) = ( 0.1247705 -0.2161637 0.3109884), wk = 0.0018657 k( 196) = ( 0.1203144 -0.2084436 0.3109884), wk = 0.0018657 k( 197) = ( 0.1158583 -0.2007234 0.3109884), wk = 0.0018657 k( 198) = ( 0.1114023 -0.1930033 0.3109884), wk = 0.0018657 k( 199) = ( 0.1069462 -0.1852832 0.3109884), wk = 0.0018657 k( 200) = ( 0.1024901 -0.1775630 0.3109884), wk = 0.0018657 k( 201) = ( 0.0980340 -0.1698429 0.3109884), wk = 0.0018657 k( 202) = ( 0.0935779 -0.1621228 0.3109884), wk = 0.0018657 k( 203) = ( 0.0891218 -0.1544026 0.3109884), wk = 0.0018657 k( 204) = ( 0.0846657 -0.1466825 0.3109884), wk = 0.0018657 k( 205) = ( 0.0802096 -0.1389624 0.3109884), wk = 0.0018657 k( 206) = ( 0.0757535 -0.1312422 0.3109884), wk = 0.0018657 k( 207) = ( 0.0712974 -0.1235221 0.3109884), wk = 0.0018657 k( 208) = ( 0.0668414 -0.1158020 0.3109884), wk = 0.0018657 k( 209) = ( 0.0623853 -0.1080819 0.3109884), wk = 0.0018657 k( 210) = ( 0.0579292 -0.1003617 0.3109884), wk = 0.0018657 k( 211) = ( 0.0534731 -0.0926416 0.3109884), wk = 0.0018657 k( 212) = ( 0.0490170 -0.0849214 0.3109884), wk = 0.0018657 k( 213) = ( 0.0445609 -0.0772013 0.3109884), wk = 0.0018657 k( 214) = ( 0.0401048 -0.0694812 0.3109884), wk = 0.0018657 k( 215) = ( 0.0356487 -0.0617610 0.3109884), wk = 0.0018657 k( 216) = ( 0.0311926 -0.0540409 0.3109884), wk = 0.0018657 k( 217) = ( 0.0267365 -0.0463208 0.3109884), wk = 0.0018657 k( 218) = ( 0.0222805 -0.0386007 0.3109884), wk = 0.0018657 k( 219) = ( 0.0178244 -0.0308805 0.3109884), wk = 0.0018657 k( 220) = ( 0.0133683 -0.0231604 0.3109884), wk = 0.0018657 k( 221) = ( 0.0089122 -0.0154403 0.3109884), wk = 0.0018657 k( 222) = ( 0.0044561 -0.0077201 0.3109884), wk = 0.0018657 k( 223) = ( 0.0000000 0.0000000 0.3109884), wk = 0.0018657 k( 224) = ( 0.0000000 0.0000000 0.3109884), wk = 0.0018657 k( 225) = ( 0.0076625 0.0044228 0.3109884), wk = 0.0018657 k( 226) = ( 0.0153250 0.0088457 0.3109884), wk = 0.0018657 k( 227) = ( 0.0229875 0.0132685 0.3109884), wk = 0.0018657 k( 228) = ( 0.0306500 0.0176913 0.3109884), wk = 0.0018657 k( 229) = ( 0.0383125 0.0221141 0.3109884), wk = 0.0018657 k( 230) = ( 0.0459750 0.0265369 0.3109884), wk = 0.0018657 k( 231) = ( 0.0536375 0.0309598 0.3109884), wk = 0.0018657 k( 232) = ( 0.0613000 0.0353826 0.3109884), wk = 0.0018657 k( 233) = ( 0.0689625 0.0398054 0.3109884), wk = 0.0018657 k( 234) = ( 0.0766250 0.0442282 0.3109884), wk = 0.0018657 k( 235) = ( 0.0842875 0.0486511 0.3109884), wk = 0.0018657 k( 236) = ( 0.0919500 0.0530739 0.3109884), wk = 0.0018657 k( 237) = ( 0.0996125 0.0574967 0.3109884), wk = 0.0018657 k( 238) = ( 0.1072750 0.0619195 0.3109884), wk = 0.0018657 k( 239) = ( 0.1149375 0.0663424 0.3109884), wk = 0.0018657 k( 240) = ( 0.1226000 0.0707652 0.3109884), wk = 0.0018657 k( 241) = ( 0.1302625 0.0751880 0.3109884), wk = 0.0018657 k( 242) = ( 0.1379250 0.0796108 0.3109884), wk = 0.0018657 k( 243) = ( 0.1455875 0.0840337 0.3109884), wk = 0.0018657 k( 244) = ( 0.1532500 0.0884565 0.3109884), wk = 0.0018657 k( 245) = ( 0.1609125 0.0928793 0.3109884), wk = 0.0018657 k( 246) = ( 0.1685750 0.0973021 0.3109884), wk = 0.0018657 k( 247) = ( 0.1762374 0.1017249 0.3109884), wk = 0.0018657 k( 248) = ( 0.1839000 0.1061478 0.3109884), wk = 0.0018657 k( 249) = ( 0.1915624 0.1105706 0.3109884), wk = 0.0018657 k( 250) = ( 0.1992249 0.1149934 0.3109884), wk = 0.0018657 k( 251) = ( 0.2068874 0.1194162 0.3109884), wk = 0.0018657 k( 252) = ( 0.2145499 0.1238391 0.3109884), wk = 0.0018657 k( 253) = ( 0.2222124 0.1282619 0.3109884), wk = 0.0018657 k( 254) = ( 0.2298749 0.1326847 0.3109884), wk = 0.0018657 k( 255) = ( 0.2375374 0.1371075 0.3109884), wk = 0.0018657 k( 256) = ( 0.2451999 0.1415304 0.3109884), wk = 0.0018657 k( 257) = ( 0.2528624 0.1459532 0.3109884), wk = 0.0018657 k( 258) = ( 0.2605249 0.1503760 0.3109884), wk = 0.0018657 k( 259) = ( 0.2681874 0.1547988 0.3109884), wk = 0.0018657 k( 260) = ( 0.2758499 0.1592217 0.3109884), wk = 0.0018657 k( 261) = ( 0.2835124 0.1636445 0.3109884), wk = 0.0018657 k( 262) = ( 0.2911749 0.1680673 0.3109884), wk = 0.0018657 k( 263) = ( 0.2988374 0.1724901 0.3109884), wk = 0.0018657 k( 264) = ( 0.3064999 0.1769130 0.3109884), wk = 0.0018657 k( 265) = ( 0.3141624 0.1813358 0.3109884), wk = 0.0018657 k( 266) = ( 0.3218249 0.1857586 0.3109884), wk = 0.0018657 k( 267) = ( 0.3294874 0.1901814 0.3109884), wk = 0.0018657 k( 268) = ( 0.3371499 0.1946042 0.3109884), wk = 0.0018657 k( 269) = ( 0.3448124 0.1990271 0.3109884), wk = 0.0018657 k( 270) = ( 0.3524749 0.2034499 0.3109884), wk = 0.0018657 k( 271) = ( 0.3601374 0.2078727 0.3109884), wk = 0.0018657 k( 272) = ( 0.3677999 0.2122955 0.3109884), wk = 0.0018657 k( 273) = ( 0.3754624 0.2167184 0.3109884), wk = 0.0018657 k( 274) = ( 0.3831249 0.2211412 0.3109884), wk = 0.0018657 k( 275) = ( 0.3907874 0.2255640 0.3109884), wk = 0.0018657 k( 276) = ( 0.3984499 0.2299868 0.3109884), wk = 0.0018657 k( 277) = ( 0.4061124 0.2344097 0.3109884), wk = 0.0018657 k( 278) = ( 0.4137749 0.2388325 0.3109884), wk = 0.0018657 k( 279) = ( 0.4214374 0.2432553 0.3109884), wk = 0.0018657 k( 280) = ( 0.4290999 0.2476781 0.3109884), wk = 0.0018657 k( 281) = ( 0.4367624 0.2521010 0.3109884), wk = 0.0018657 k( 282) = ( 0.4444249 0.2565238 0.3109884), wk = 0.0018657 k( 283) = ( 0.4520874 0.2609466 0.3109884), wk = 0.0018657 k( 284) = ( 0.4597499 0.2653694 0.3109884), wk = 0.0018657 k( 285) = ( 0.4674124 0.2697923 0.3109884), wk = 0.0018657 k( 286) = ( 0.5000000 0.2886020 -0.2050534), wk = 0.0018657 k( 287) = ( 0.5044629 0.2808700 -0.2050534), wk = 0.0018657 k( 288) = ( 0.5089258 0.2731381 -0.2050534), wk = 0.0018657 k( 289) = ( 0.5133887 0.2654062 -0.2050534), wk = 0.0018657 k( 290) = ( 0.5178516 0.2576743 -0.2050534), wk = 0.0018657 k( 291) = ( 0.5223144 0.2499424 -0.2050534), wk = 0.0018657 k( 292) = ( 0.5267774 0.2422105 -0.2050534), wk = 0.0018657 k( 293) = ( 0.5312402 0.2344786 -0.2050534), wk = 0.0018657 k( 294) = ( 0.5357031 0.2267466 -0.2050534), wk = 0.0018657 k( 295) = ( 0.5401660 0.2190147 -0.2050534), wk = 0.0018657 k( 296) = ( 0.5446289 0.2112828 -0.2050534), wk = 0.0018657 k( 297) = ( 0.5490918 0.2035509 -0.2050534), wk = 0.0018657 k( 298) = ( 0.5535547 0.1958190 -0.2050534), wk = 0.0018657 k( 299) = ( 0.5580176 0.1880871 -0.2050534), wk = 0.0018657 k( 300) = ( 0.5624805 0.1803552 -0.2050534), wk = 0.0018657 k( 301) = ( 0.5669434 0.1726233 -0.2050534), wk = 0.0018657 k( 302) = ( 0.5714063 0.1648913 -0.2050534), wk = 0.0018657 k( 303) = ( 0.5758692 0.1571594 -0.2050534), wk = 0.0018657 k( 304) = ( 0.5803320 0.1494275 -0.2050534), wk = 0.0018657 k( 305) = ( 0.5847949 0.1416956 -0.2050534), wk = 0.0018657 k( 306) = ( 0.5892578 0.1339637 -0.2050534), wk = 0.0018657 k( 307) = ( 0.5937207 0.1262318 -0.2050534), wk = 0.0018657 k( 308) = ( 0.5981836 0.1184999 -0.2050534), wk = 0.0018657 k( 309) = ( 0.6026465 0.1107679 -0.2050534), wk = 0.0018657 k( 310) = ( 0.6071094 0.1030360 -0.2050534), wk = 0.0018657 k( 311) = ( 0.6115723 0.0953041 -0.2050534), wk = 0.0018657 k( 312) = ( 0.6160352 0.0875722 -0.2050534), wk = 0.0018657 k( 313) = ( 0.6204981 0.0798403 -0.2050534), wk = 0.0018657 k( 314) = ( 0.6249609 0.0721084 -0.2050534), wk = 0.0018657 k( 315) = ( 0.6294238 0.0643765 -0.2050534), wk = 0.0018657 k( 316) = ( 0.6338867 0.0566445 -0.2050534), wk = 0.0018657 k( 317) = ( 0.6383496 0.0489126 -0.2050534), wk = 0.0018657 k( 318) = ( 0.6428125 0.0411807 -0.2050534), wk = 0.0018657 k( 319) = ( 0.6472754 0.0334488 -0.2050534), wk = 0.0018657 k( 320) = ( 0.6517383 0.0257169 -0.2050534), wk = 0.0018657 k( 321) = ( 0.6562012 0.0179850 -0.2050534), wk = 0.0018657 k( 322) = ( 0.3437988 -0.5956280 0.0000000), wk = 0.0018657 k( 323) = ( 0.3393339 -0.5878926 0.0000000), wk = 0.0018657 k( 324) = ( 0.3348690 -0.5801571 0.0000000), wk = 0.0018657 k( 325) = ( 0.3304041 -0.5724217 0.0000000), wk = 0.0018657 k( 326) = ( 0.3259391 -0.5646863 0.0000000), wk = 0.0018657 k( 327) = ( 0.3214742 -0.5569509 0.0000000), wk = 0.0018657 k( 328) = ( 0.3170093 -0.5492154 0.0000000), wk = 0.0018657 k( 329) = ( 0.3125444 -0.5414800 0.0000000), wk = 0.0018657 k( 330) = ( 0.3080795 -0.5337446 0.0000000), wk = 0.0018657 k( 331) = ( 0.3036145 -0.5260091 0.0000000), wk = 0.0018657 k( 332) = ( 0.2991496 -0.5182737 0.0000000), wk = 0.0018657 k( 333) = ( 0.2946847 -0.5105383 0.0000000), wk = 0.0018657 k( 334) = ( 0.2902198 -0.5028029 0.0000000), wk = 0.0018657 k( 335) = ( 0.2857549 -0.4950674 0.0000000), wk = 0.0018657 k( 336) = ( 0.2812899 -0.4873320 0.0000000), wk = 0.0018657 k( 337) = ( 0.2768250 -0.4795966 0.0000000), wk = 0.0018657 k( 338) = ( 0.2723601 -0.4718611 0.0000000), wk = 0.0018657 k( 339) = ( 0.2678952 -0.4641257 0.0000000), wk = 0.0018657 k( 340) = ( 0.2634303 -0.4563903 0.0000000), wk = 0.0018657 k( 341) = ( 0.2589653 -0.4486549 0.0000000), wk = 0.0018657 k( 342) = ( 0.2545004 -0.4409194 0.0000000), wk = 0.0018657 k( 343) = ( 0.2500355 -0.4331840 0.0000000), wk = 0.0018657 k( 344) = ( 0.2455706 -0.4254486 0.0000000), wk = 0.0018657 k( 345) = ( 0.2411057 -0.4177131 0.0000000), wk = 0.0018657 k( 346) = ( 0.2366407 -0.4099777 0.0000000), wk = 0.0018657 k( 347) = ( 0.2321758 -0.4022423 0.0000000), wk = 0.0018657 k( 348) = ( 0.2277109 -0.3945068 0.0000000), wk = 0.0018657 k( 349) = ( 0.2232460 -0.3867714 0.0000000), wk = 0.0018657 k( 350) = ( 0.2187811 -0.3790360 0.0000000), wk = 0.0018657 k( 351) = ( 0.2143161 -0.3713006 0.0000000), wk = 0.0018657 k( 352) = ( 0.2098512 -0.3635651 0.0000000), wk = 0.0018657 k( 353) = ( 0.2053863 -0.3558297 0.0000000), wk = 0.0018657 k( 354) = ( 0.2009214 -0.3480943 0.0000000), wk = 0.0018657 k( 355) = ( 0.1964565 -0.3403589 0.0000000), wk = 0.0018657 k( 356) = ( 0.1919916 -0.3326234 0.0000000), wk = 0.0018657 k( 357) = ( 0.1875266 -0.3248880 0.0000000), wk = 0.0018657 k( 358) = ( 0.1830617 -0.3171526 0.0000000), wk = 0.0018657 k( 359) = ( 0.1785968 -0.3094171 0.0000000), wk = 0.0018657 k( 360) = ( 0.1741319 -0.3016817 0.0000000), wk = 0.0018657 k( 361) = ( 0.1696670 -0.2939463 0.0000000), wk = 0.0018657 k( 362) = ( 0.1652020 -0.2862109 0.0000000), wk = 0.0018657 k( 363) = ( 0.1607371 -0.2784754 0.0000000), wk = 0.0018657 k( 364) = ( 0.1562722 -0.2707400 0.0000000), wk = 0.0018657 k( 365) = ( 0.1518073 -0.2630046 0.0000000), wk = 0.0018657 k( 366) = ( 0.1473424 -0.2552691 0.0000000), wk = 0.0018657 k( 367) = ( 0.1428774 -0.2475337 0.0000000), wk = 0.0018657 k( 368) = ( 0.1384125 -0.2397983 0.0000000), wk = 0.0018657 k( 369) = ( 0.1339476 -0.2320629 0.0000000), wk = 0.0018657 k( 370) = ( 0.1294827 -0.2243274 0.0000000), wk = 0.0018657 k( 371) = ( 0.1250178 -0.2165920 0.0000000), wk = 0.0018657 k( 372) = ( 0.1205528 -0.2088566 0.0000000), wk = 0.0018657 k( 373) = ( 0.1160879 -0.2011211 0.0000000), wk = 0.0018657 k( 374) = ( 0.1116230 -0.1933857 0.0000000), wk = 0.0018657 k( 375) = ( 0.1071581 -0.1856503 0.0000000), wk = 0.0018657 k( 376) = ( 0.1026931 -0.1779149 0.0000000), wk = 0.0018657 k( 377) = ( 0.0982282 -0.1701794 0.0000000), wk = 0.0018657 k( 378) = ( 0.0937633 -0.1624440 0.0000000), wk = 0.0018657 k( 379) = ( 0.0892984 -0.1547086 0.0000000), wk = 0.0018657 k( 380) = ( 0.0848335 -0.1469731 0.0000000), wk = 0.0018657 k( 381) = ( 0.0803685 -0.1392377 0.0000000), wk = 0.0018657 k( 382) = ( 0.0759036 -0.1315023 0.0000000), wk = 0.0018657 k( 383) = ( 0.0714387 -0.1237668 0.0000000), wk = 0.0018657 k( 384) = ( 0.0669738 -0.1160314 0.0000000), wk = 0.0018657 k( 385) = ( 0.0625089 -0.1082960 0.0000000), wk = 0.0018657 k( 386) = ( 0.0580440 -0.1005606 0.0000000), wk = 0.0018657 k( 387) = ( 0.0535790 -0.0928251 0.0000000), wk = 0.0018657 k( 388) = ( 0.0491141 -0.0850897 0.0000000), wk = 0.0018657 k( 389) = ( 0.0446492 -0.0773543 0.0000000), wk = 0.0018657 k( 390) = ( 0.0401843 -0.0696189 0.0000000), wk = 0.0018657 k( 391) = ( 0.0357194 -0.0618834 0.0000000), wk = 0.0018657 k( 392) = ( 0.0312544 -0.0541480 0.0000000), wk = 0.0018657 k( 393) = ( 0.0267895 -0.0464126 0.0000000), wk = 0.0018657 k( 394) = ( 0.0223246 -0.0386771 0.0000000), wk = 0.0018657 k( 395) = ( 0.0178597 -0.0309417 0.0000000), wk = 0.0018657 k( 396) = ( 0.0133948 -0.0232063 0.0000000), wk = 0.0018657 k( 397) = ( 0.0089298 -0.0154709 0.0000000), wk = 0.0018657 k( 398) = ( 0.0044649 -0.0077354 0.0000000), wk = 0.0018657 k( 399) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0018657 k( 400) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0018657 k( 401) = ( 0.0075758 -0.0043761 -0.0015534), wk = 0.0018657 k( 402) = ( 0.0151515 -0.0087522 -0.0031069), wk = 0.0018657 k( 403) = ( 0.0227273 -0.0131282 -0.0046603), wk = 0.0018657 k( 404) = ( 0.0303030 -0.0175043 -0.0062137), wk = 0.0018657 k( 405) = ( 0.0378788 -0.0218804 -0.0077672), wk = 0.0018657 k( 406) = ( 0.0454546 -0.0262565 -0.0093206), wk = 0.0018657 k( 407) = ( 0.0530303 -0.0306326 -0.0108740), wk = 0.0018657 k( 408) = ( 0.0606061 -0.0350087 -0.0124275), wk = 0.0018657 k( 409) = ( 0.0681818 -0.0393848 -0.0139809), wk = 0.0018657 k( 410) = ( 0.0757576 -0.0437608 -0.0155343), wk = 0.0018657 k( 411) = ( 0.0833333 -0.0481369 -0.0170878), wk = 0.0018657 k( 412) = ( 0.0909091 -0.0525130 -0.0186412), wk = 0.0018657 k( 413) = ( 0.0984848 -0.0568891 -0.0201946), wk = 0.0018657 k( 414) = ( 0.1060606 -0.0612652 -0.0217481), wk = 0.0018657 k( 415) = ( 0.1136364 -0.0656413 -0.0233015), wk = 0.0018657 k( 416) = ( 0.1212121 -0.0700173 -0.0248550), wk = 0.0018657 k( 417) = ( 0.1287879 -0.0743934 -0.0264084), wk = 0.0018657 k( 418) = ( 0.1363636 -0.0787695 -0.0279618), wk = 0.0018657 k( 419) = ( 0.1439394 -0.0831456 -0.0295153), wk = 0.0018657 k( 420) = ( 0.1515151 -0.0875217 -0.0310687), wk = 0.0018657 k( 421) = ( 0.1590909 -0.0918978 -0.0326221), wk = 0.0018657 k( 422) = ( 0.1666667 -0.0962738 -0.0341756), wk = 0.0018657 k( 423) = ( 0.1742424 -0.1006499 -0.0357290), wk = 0.0018657 k( 424) = ( 0.1818182 -0.1050260 -0.0372824), wk = 0.0018657 k( 425) = ( 0.1893939 -0.1094021 -0.0388359), wk = 0.0018657 k( 426) = ( 0.1969697 -0.1137782 -0.0403893), wk = 0.0018657 k( 427) = ( 0.2045454 -0.1181543 -0.0419427), wk = 0.0018657 k( 428) = ( 0.2121212 -0.1225303 -0.0434962), wk = 0.0018657 k( 429) = ( 0.2196970 -0.1269064 -0.0450496), wk = 0.0018657 k( 430) = ( 0.2272727 -0.1312825 -0.0466030), wk = 0.0018657 k( 431) = ( 0.2348485 -0.1356586 -0.0481565), wk = 0.0018657 k( 432) = ( 0.2424242 -0.1400347 -0.0497099), wk = 0.0018657 k( 433) = ( 0.2500000 -0.1444108 -0.0512633), wk = 0.0018657 k( 434) = ( 0.2575758 -0.1487868 -0.0528168), wk = 0.0018657 k( 435) = ( 0.2651515 -0.1531629 -0.0543702), wk = 0.0018657 k( 436) = ( 0.2727273 -0.1575390 -0.0559236), wk = 0.0018657 k( 437) = ( 0.2803030 -0.1619151 -0.0574771), wk = 0.0018657 k( 438) = ( 0.2878788 -0.1662912 -0.0590305), wk = 0.0018657 k( 439) = ( 0.2954545 -0.1706673 -0.0605839), wk = 0.0018657 k( 440) = ( 0.3030303 -0.1750433 -0.0621374), wk = 0.0018657 k( 441) = ( 0.3106061 -0.1794194 -0.0636908), wk = 0.0018657 k( 442) = ( 0.3181818 -0.1837955 -0.0652443), wk = 0.0018657 k( 443) = ( 0.3257576 -0.1881716 -0.0667977), wk = 0.0018657 k( 444) = ( 0.3333333 -0.1925477 -0.0683511), wk = 0.0018657 k( 445) = ( 0.3409091 -0.1969238 -0.0699046), wk = 0.0018657 k( 446) = ( 0.3484849 -0.2012998 -0.0714580), wk = 0.0018657 k( 447) = ( 0.3560606 -0.2056759 -0.0730114), wk = 0.0018657 k( 448) = ( 0.3636364 -0.2100520 -0.0745649), wk = 0.0018657 k( 449) = ( 0.3712121 -0.2144281 -0.0761183), wk = 0.0018657 k( 450) = ( 0.3787879 -0.2188042 -0.0776717), wk = 0.0018657 k( 451) = ( 0.3863636 -0.2231803 -0.0792252), wk = 0.0018657 k( 452) = ( 0.3939394 -0.2275563 -0.0807786), wk = 0.0018657 k( 453) = ( 0.4015151 -0.2319324 -0.0823320), wk = 0.0018657 k( 454) = ( 0.4090909 -0.2363085 -0.0838855), wk = 0.0018657 k( 455) = ( 0.4166667 -0.2406846 -0.0854389), wk = 0.0018657 k( 456) = ( 0.4242424 -0.2450607 -0.0869923), wk = 0.0018657 k( 457) = ( 0.4318182 -0.2494368 -0.0885458), wk = 0.0018657 k( 458) = ( 0.4393939 -0.2538128 -0.0900992), wk = 0.0018657 k( 459) = ( 0.4469697 -0.2581889 -0.0916526), wk = 0.0018657 k( 460) = ( 0.4545455 -0.2625650 -0.0932061), wk = 0.0018657 k( 461) = ( 0.4621212 -0.2669411 -0.0947595), wk = 0.0018657 k( 462) = ( 0.4696970 -0.2713172 -0.0963129), wk = 0.0018657 k( 463) = ( 0.4772727 -0.2756933 -0.0978664), wk = 0.0018657 k( 464) = ( 0.4848485 -0.2800693 -0.0994198), wk = 0.0018657 k( 465) = ( 0.4924242 -0.2844454 -0.1009732), wk = 0.0018657 k( 466) = ( 0.5000000 -0.2888215 -0.1025267), wk = 0.0018657 k( 467) = ( 0.5000000 -0.2888215 0.2084617), wk = 0.0018657 k( 468) = ( 0.4927536 -0.2846357 0.2054405), wk = 0.0018657 k( 469) = ( 0.4855073 -0.2804499 0.2024193), wk = 0.0018657 k( 470) = ( 0.4782609 -0.2762641 0.1993982), wk = 0.0018657 k( 471) = ( 0.4710145 -0.2720782 0.1963770), wk = 0.0018657 k( 472) = ( 0.4637681 -0.2678924 0.1933558), wk = 0.0018657 k( 473) = ( 0.4565217 -0.2637066 0.1903346), wk = 0.0018657 k( 474) = ( 0.4492754 -0.2595208 0.1873134), wk = 0.0018657 k( 475) = ( 0.4420290 -0.2553350 0.1842922), wk = 0.0018657 k( 476) = ( 0.4347826 -0.2511491 0.1812711), wk = 0.0018657 k( 477) = ( 0.4275362 -0.2469633 0.1782499), wk = 0.0018657 k( 478) = ( 0.4202899 -0.2427775 0.1752287), wk = 0.0018657 k( 479) = ( 0.4130435 -0.2385917 0.1722075), wk = 0.0018657 k( 480) = ( 0.4057971 -0.2344059 0.1691863), wk = 0.0018657 k( 481) = ( 0.3985507 -0.2302200 0.1661651), wk = 0.0018657 k( 482) = ( 0.3913044 -0.2260342 0.1631440), wk = 0.0018657 k( 483) = ( 0.3840580 -0.2218484 0.1601228), wk = 0.0018657 k( 484) = ( 0.3768116 -0.2176626 0.1571016), wk = 0.0018657 k( 485) = ( 0.3695652 -0.2134768 0.1540804), wk = 0.0018657 k( 486) = ( 0.3623188 -0.2092909 0.1510592), wk = 0.0018657 k( 487) = ( 0.3550725 -0.2051051 0.1480380), wk = 0.0018657 k( 488) = ( 0.3478261 -0.2009193 0.1450168), wk = 0.0018657 k( 489) = ( 0.3405797 -0.1967335 0.1419957), wk = 0.0018657 k( 490) = ( 0.3333333 -0.1925477 0.1389745), wk = 0.0018657 k( 491) = ( 0.3260870 -0.1883619 0.1359533), wk = 0.0018657 k( 492) = ( 0.3188406 -0.1841760 0.1329321), wk = 0.0018657 k( 493) = ( 0.3115942 -0.1799902 0.1299109), wk = 0.0018657 k( 494) = ( 0.3043478 -0.1758044 0.1268897), wk = 0.0018657 k( 495) = ( 0.2971014 -0.1716186 0.1238686), wk = 0.0018657 k( 496) = ( 0.2898551 -0.1674328 0.1208474), wk = 0.0018657 k( 497) = ( 0.2826087 -0.1632469 0.1178262), wk = 0.0018657 k( 498) = ( 0.2753623 -0.1590611 0.1148050), wk = 0.0018657 k( 499) = ( 0.2681159 -0.1548753 0.1117838), wk = 0.0018657 k( 500) = ( 0.2608696 -0.1506895 0.1087626), wk = 0.0018657 k( 501) = ( 0.2536232 -0.1465037 0.1057415), wk = 0.0018657 k( 502) = ( 0.2463768 -0.1423178 0.1027203), wk = 0.0018657 k( 503) = ( 0.2391304 -0.1381320 0.0996991), wk = 0.0018657 k( 504) = ( 0.2318841 -0.1339462 0.0966779), wk = 0.0018657 k( 505) = ( 0.2246377 -0.1297604 0.0936567), wk = 0.0018657 k( 506) = ( 0.2173913 -0.1255746 0.0906355), wk = 0.0018657 k( 507) = ( 0.2101449 -0.1213888 0.0876143), wk = 0.0018657 k( 508) = ( 0.2028986 -0.1172029 0.0845932), wk = 0.0018657 k( 509) = ( 0.1956522 -0.1130171 0.0815720), wk = 0.0018657 k( 510) = ( 0.1884058 -0.1088313 0.0785508), wk = 0.0018657 k( 511) = ( 0.1811594 -0.1046455 0.0755296), wk = 0.0018657 k( 512) = ( 0.1739130 -0.1004597 0.0725084), wk = 0.0018657 k( 513) = ( 0.1666667 -0.0962738 0.0694872), wk = 0.0018657 k( 514) = ( 0.1594203 -0.0920880 0.0664661), wk = 0.0018657 k( 515) = ( 0.1521739 -0.0879022 0.0634449), wk = 0.0018657 k( 516) = ( 0.1449275 -0.0837164 0.0604237), wk = 0.0018657 k( 517) = ( 0.1376812 -0.0795306 0.0574025), wk = 0.0018657 k( 518) = ( 0.1304348 -0.0753447 0.0543813), wk = 0.0018657 k( 519) = ( 0.1231884 -0.0711589 0.0513601), wk = 0.0018657 k( 520) = ( 0.1159420 -0.0669731 0.0483389), wk = 0.0018657 k( 521) = ( 0.1086957 -0.0627873 0.0453178), wk = 0.0018657 k( 522) = ( 0.1014493 -0.0586015 0.0422966), wk = 0.0018657 k( 523) = ( 0.0942029 -0.0544156 0.0392754), wk = 0.0018657 k( 524) = ( 0.0869565 -0.0502298 0.0362542), wk = 0.0018657 k( 525) = ( 0.0797101 -0.0460440 0.0332330), wk = 0.0018657 k( 526) = ( 0.0724638 -0.0418582 0.0302118), wk = 0.0018657 k( 527) = ( 0.0652174 -0.0376724 0.0271907), wk = 0.0018657 k( 528) = ( 0.0579710 -0.0334865 0.0241695), wk = 0.0018657 k( 529) = ( 0.0507246 -0.0293007 0.0211483), wk = 0.0018657 k( 530) = ( 0.0434783 -0.0251149 0.0181271), wk = 0.0018657 k( 531) = ( 0.0362319 -0.0209291 0.0151059), wk = 0.0018657 k( 532) = ( 0.0289855 -0.0167433 0.0120847), wk = 0.0018657 k( 533) = ( 0.0217391 -0.0125575 0.0090636), wk = 0.0018657 k( 534) = ( 0.0144928 -0.0083716 0.0060424), wk = 0.0018657 k( 535) = ( 0.0072464 -0.0041858 0.0030212), wk = 0.0018657 k( 536) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0018657 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0018657 k( 2) = ( 0.0072464 0.0072464 0.0000000), wk = 0.0018657 k( 3) = ( 0.0144928 0.0144928 0.0000000), wk = 0.0018657 k( 4) = ( 0.0217391 0.0217391 0.0000000), wk = 0.0018657 k( 5) = ( 0.0289855 0.0289855 0.0000000), wk = 0.0018657 k( 6) = ( 0.0362319 0.0362319 0.0000000), wk = 0.0018657 k( 7) = ( 0.0434783 0.0434783 0.0000000), wk = 0.0018657 k( 8) = ( 0.0507246 0.0507246 0.0000000), wk = 0.0018657 k( 9) = ( 0.0579710 0.0579710 0.0000000), wk = 0.0018657 k( 10) = ( 0.0652174 0.0652174 0.0000000), wk = 0.0018657 k( 11) = ( 0.0724638 0.0724638 0.0000000), wk = 0.0018657 k( 12) = ( 0.0797101 0.0797101 -0.0000000), wk = 0.0018657 k( 13) = ( 0.0869565 0.0869565 0.0000000), wk = 0.0018657 k( 14) = ( 0.0942029 0.0942029 0.0000000), wk = 0.0018657 k( 15) = ( 0.1014493 0.1014493 0.0000000), wk = 0.0018657 k( 16) = ( 0.1086957 0.1086957 0.0000000), wk = 0.0018657 k( 17) = ( 0.1159420 0.1159420 0.0000000), wk = 0.0018657 k( 18) = ( 0.1231884 0.1231884 0.0000000), wk = 0.0018657 k( 19) = ( 0.1304348 0.1304348 0.0000000), wk = 0.0018657 k( 20) = ( 0.1376812 0.1376812 0.0000000), wk = 0.0018657 k( 21) = ( 0.1449275 0.1449275 0.0000000), wk = 0.0018657 k( 22) = ( 0.1521739 0.1521739 0.0000000), wk = 0.0018657 k( 23) = ( 0.1594203 0.1594203 0.0000000), wk = 0.0018657 k( 24) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0018657 k( 25) = ( 0.1739130 0.1739130 0.0000000), wk = 0.0018657 k( 26) = ( 0.1811594 0.1811594 0.0000000), wk = 0.0018657 k( 27) = ( 0.1884058 0.1884058 0.0000000), wk = 0.0018657 k( 28) = ( 0.1956522 0.1956522 0.0000000), wk = 0.0018657 k( 29) = ( 0.2028986 0.2028986 0.0000000), wk = 0.0018657 k( 30) = ( 0.2101449 0.2101449 0.0000000), wk = 0.0018657 k( 31) = ( 0.2173913 0.2173913 0.0000000), wk = 0.0018657 k( 32) = ( 0.2246377 0.2246377 0.0000000), wk = 0.0018657 k( 33) = ( 0.2318841 0.2318841 0.0000000), wk = 0.0018657 k( 34) = ( 0.2391304 0.2391304 -0.0000000), wk = 0.0018657 k( 35) = ( 0.2463768 0.2463768 0.0000000), wk = 0.0018657 k( 36) = ( 0.2536232 0.2536232 0.0000000), wk = 0.0018657 k( 37) = ( 0.2608696 0.2608696 0.0000000), wk = 0.0018657 k( 38) = ( 0.2681159 0.2681159 0.0000000), wk = 0.0018657 k( 39) = ( 0.2753623 0.2753623 0.0000000), wk = 0.0018657 k( 40) = ( 0.2826087 0.2826087 0.0000000), wk = 0.0018657 k( 41) = ( 0.2898551 0.2898551 0.0000000), wk = 0.0018657 k( 42) = ( 0.2971014 0.2971014 0.0000000), wk = 0.0018657 k( 43) = ( 0.3043478 0.3043478 0.0000000), wk = 0.0018657 k( 44) = ( 0.3115942 0.3115942 0.0000000), wk = 0.0018657 k( 45) = ( 0.3188406 0.3188406 0.0000000), wk = 0.0018657 k( 46) = ( 0.3260870 0.3260870 0.0000000), wk = 0.0018657 k( 47) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0018657 k( 48) = ( 0.3405797 0.3405797 0.0000000), wk = 0.0018657 k( 49) = ( 0.3478261 0.3478261 0.0000000), wk = 0.0018657 k( 50) = ( 0.3550725 0.3550725 0.0000000), wk = 0.0018657 k( 51) = ( 0.3623188 0.3623188 0.0000000), wk = 0.0018657 k( 52) = ( 0.3695652 0.3695652 0.0000000), wk = 0.0018657 k( 53) = ( 0.3768116 0.3768116 0.0000000), wk = 0.0018657 k( 54) = ( 0.3840580 0.3840580 0.0000000), wk = 0.0018657 k( 55) = ( 0.3913044 0.3913044 0.0000000), wk = 0.0018657 k( 56) = ( 0.3985507 0.3985507 -0.0000000), wk = 0.0018657 k( 57) = ( 0.4057971 0.4057971 0.0000000), wk = 0.0018657 k( 58) = ( 0.4130435 0.4130435 0.0000000), wk = 0.0018657 k( 59) = ( 0.4202899 0.4202899 0.0000000), wk = 0.0018657 k( 60) = ( 0.4275362 0.4275362 0.0000000), wk = 0.0018657 k( 61) = ( 0.4347826 0.4347826 0.0000000), wk = 0.0018657 k( 62) = ( 0.4420290 0.4420290 -0.0000000), wk = 0.0018657 k( 63) = ( 0.4492754 0.4492754 0.0000000), wk = 0.0018657 k( 64) = ( 0.4565217 0.4565217 0.0000000), wk = 0.0018657 k( 65) = ( 0.4637681 0.4637681 0.0000000), wk = 0.0018657 k( 66) = ( 0.4710145 0.4710145 -0.0000000), wk = 0.0018657 k( 67) = ( 0.4782609 0.4782609 -0.0000000), wk = 0.0018657 k( 68) = ( 0.4855073 0.4855073 0.0000000), wk = 0.0018657 k( 69) = ( 0.4927536 0.4927536 0.0000000), wk = 0.0018657 k( 70) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0018657 k( 71) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0018657 k( 72) = ( 0.5025067 0.5025067 0.0147544), wk = 0.0018657 k( 73) = ( 0.5050135 0.5050135 0.0295088), wk = 0.0018657 k( 74) = ( 0.5075202 0.5075202 0.0442631), wk = 0.0018657 k( 75) = ( 0.5100270 0.5100270 0.0590175), wk = 0.0018657 k( 76) = ( 0.5125337 0.5125337 0.0737719), wk = 0.0018657 k( 77) = ( 0.5150404 0.5150404 0.0885263), wk = 0.0018657 k( 78) = ( 0.5175472 0.5175472 0.1032806), wk = 0.0018657 k( 79) = ( 0.5200539 0.5200539 0.1180350), wk = 0.0018657 k( 80) = ( 0.5225607 0.5225607 0.1327894), wk = 0.0018657 k( 81) = ( 0.5250674 0.5250674 0.1475438), wk = 0.0018657 k( 82) = ( 0.5275741 0.5275741 0.1622982), wk = 0.0018657 k( 83) = ( 0.5300809 0.5300809 0.1770525), wk = 0.0018657 k( 84) = ( 0.5325876 0.5325876 0.1918069), wk = 0.0018657 k( 85) = ( 0.5325876 0.5325876 0.1918069), wk = 0.0018657 k( 86) = ( 0.5312298 0.5312298 0.2046483), wk = 0.0018657 k( 87) = ( 0.5298720 0.5298720 0.2174897), wk = 0.0018657 k( 88) = ( 0.5285142 0.5285142 0.2303310), wk = 0.0018657 k( 89) = ( 0.5271564 0.5271564 0.2431724), wk = 0.0018657 k( 90) = ( 0.5257985 0.5257985 0.2560138), wk = 0.0018657 k( 91) = ( 0.5244407 0.5244407 0.2688552), wk = 0.0018657 k( 92) = ( 0.5230829 0.5230829 0.2816966), wk = 0.0018657 k( 93) = ( 0.5217251 0.5217251 0.2945379), wk = 0.0018657 k( 94) = ( 0.5203673 0.5203673 0.3073793), wk = 0.0018657 k( 95) = ( 0.5190094 0.5190094 0.3202207), wk = 0.0018657 k( 96) = ( 0.5176516 0.5176516 0.3330621), wk = 0.0018657 k( 97) = ( 0.5162938 0.5162938 0.3459035), wk = 0.0018657 k( 98) = ( 0.5149360 0.5149360 0.3587448), wk = 0.0018657 k( 99) = ( 0.5135782 0.5135782 0.3715862), wk = 0.0018657 k( 100) = ( 0.5122204 0.5122204 0.3844276), wk = 0.0018657 k( 101) = ( 0.5108625 0.5108625 0.3972690), wk = 0.0018657 k( 102) = ( 0.5095047 0.5095047 0.4101104), wk = 0.0018657 k( 103) = ( 0.5081469 0.5081469 0.4229517), wk = 0.0018657 k( 104) = ( 0.5067891 0.5067891 0.4357931), wk = 0.0018657 k( 105) = ( 0.5054313 0.5054313 0.4486345), wk = 0.0018657 k( 106) = ( 0.5040735 0.5040735 0.4614759), wk = 0.0018657 k( 107) = ( 0.5027156 0.5027156 0.4743172), wk = 0.0018657 k( 108) = ( 0.5013578 0.5013578 0.4871586), wk = 0.0018657 k( 109) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0018657 k( 110) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0018657 k( 111) = ( 0.5044779 0.4955221 0.5000000), wk = 0.0018657 k( 112) = ( 0.5089559 0.4910441 0.5000000), wk = 0.0018657 k( 113) = ( 0.5134338 0.4865662 0.5000000), wk = 0.0018657 k( 114) = ( 0.5179118 0.4820882 0.5000000), wk = 0.0018657 k( 115) = ( 0.5223897 0.4776103 0.5000000), wk = 0.0018657 k( 116) = ( 0.5268677 0.4731323 0.5000000), wk = 0.0018657 k( 117) = ( 0.5313456 0.4686544 0.5000000), wk = 0.0018657 k( 118) = ( 0.5358236 0.4641764 0.5000000), wk = 0.0018657 k( 119) = ( 0.5403015 0.4596985 0.5000000), wk = 0.0018657 k( 120) = ( 0.5447795 0.4552206 0.5000000), wk = 0.0018657 k( 121) = ( 0.5492574 0.4507426 0.5000000), wk = 0.0018657 k( 122) = ( 0.5537353 0.4462647 0.5000000), wk = 0.0018657 k( 123) = ( 0.5582133 0.4417867 0.5000000), wk = 0.0018657 k( 124) = ( 0.5626912 0.4373088 0.5000000), wk = 0.0018657 k( 125) = ( 0.5671692 0.4328308 0.5000000), wk = 0.0018657 k( 126) = ( 0.5716471 0.4283529 0.5000000), wk = 0.0018657 k( 127) = ( 0.5761251 0.4238749 0.5000000), wk = 0.0018657 k( 128) = ( 0.5806030 0.4193970 0.5000000), wk = 0.0018657 k( 129) = ( 0.5850810 0.4149191 0.5000000), wk = 0.0018657 k( 130) = ( 0.5895589 0.4104411 0.5000000), wk = 0.0018657 k( 131) = ( 0.5940368 0.4059632 0.5000000), wk = 0.0018657 k( 132) = ( 0.5985148 0.4014852 0.5000000), wk = 0.0018657 k( 133) = ( 0.6029927 0.3970073 0.5000000), wk = 0.0018657 k( 134) = ( 0.6074707 0.3925293 0.5000000), wk = 0.0018657 k( 135) = ( 0.6119486 0.3880514 0.5000000), wk = 0.0018657 k( 136) = ( 0.6164266 0.3835734 0.5000000), wk = 0.0018657 k( 137) = ( 0.6209045 0.3790955 0.5000000), wk = 0.0018657 k( 138) = ( 0.6253825 0.3746176 0.5000000), wk = 0.0018657 k( 139) = ( 0.6298604 0.3701396 0.5000000), wk = 0.0018657 k( 140) = ( 0.6343383 0.3656617 0.5000000), wk = 0.0018657 k( 141) = ( 0.6388163 0.3611837 0.5000000), wk = 0.0018657 k( 142) = ( 0.6432942 0.3567058 0.5000000), wk = 0.0018657 k( 143) = ( 0.6477722 0.3522278 0.5000000), wk = 0.0018657 k( 144) = ( 0.6522501 0.3477499 0.5000000), wk = 0.0018657 k( 145) = ( 0.6567281 0.3432719 0.5000000), wk = 0.0018657 k( 146) = ( 0.6612060 0.3387940 0.5000000), wk = 0.0018657 k( 147) = ( 0.6656840 0.3343160 0.5000000), wk = 0.0018657 k( 148) = ( 0.6701619 0.3298381 0.5000000), wk = 0.0018657 k( 149) = ( 0.6746398 0.3253602 0.5000000), wk = 0.0018657 k( 150) = ( 0.6791178 0.3208822 0.5000000), wk = 0.0018657 k( 151) = ( 0.6835957 0.3164043 0.5000000), wk = 0.0018657 k( 152) = ( 0.6880737 0.3119263 0.5000000), wk = 0.0018657 k( 153) = ( 0.3119263 -0.3119263 0.5000000), wk = 0.0018657 k( 154) = ( 0.3074702 -0.3074702 0.5000000), wk = 0.0018657 k( 155) = ( 0.3030141 -0.3030141 0.5000000), wk = 0.0018657 k( 156) = ( 0.2985581 -0.2985581 0.5000000), wk = 0.0018657 k( 157) = ( 0.2941020 -0.2941020 0.5000000), wk = 0.0018657 k( 158) = ( 0.2896459 -0.2896459 0.5000000), wk = 0.0018657 k( 159) = ( 0.2851898 -0.2851898 0.5000000), wk = 0.0018657 k( 160) = ( 0.2807337 -0.2807337 0.5000000), wk = 0.0018657 k( 161) = ( 0.2762776 -0.2762776 0.5000000), wk = 0.0018657 k( 162) = ( 0.2718215 -0.2718215 0.5000000), wk = 0.0018657 k( 163) = ( 0.2673654 -0.2673654 0.5000000), wk = 0.0018657 k( 164) = ( 0.2629093 -0.2629093 0.5000000), wk = 0.0018657 k( 165) = ( 0.2584533 -0.2584533 0.5000000), wk = 0.0018657 k( 166) = ( 0.2539972 -0.2539972 0.5000000), wk = 0.0018657 k( 167) = ( 0.2495411 -0.2495411 0.5000000), wk = 0.0018657 k( 168) = ( 0.2450850 -0.2450850 0.5000000), wk = 0.0018657 k( 169) = ( 0.2406289 -0.2406289 0.5000000), wk = 0.0018657 k( 170) = ( 0.2361728 -0.2361728 0.5000000), wk = 0.0018657 k( 171) = ( 0.2317167 -0.2317167 0.5000000), wk = 0.0018657 k( 172) = ( 0.2272606 -0.2272606 0.5000000), wk = 0.0018657 k( 173) = ( 0.2228045 -0.2228045 0.5000000), wk = 0.0018657 k( 174) = ( 0.2183484 -0.2183484 0.5000000), wk = 0.0018657 k( 175) = ( 0.2138923 -0.2138923 0.5000000), wk = 0.0018657 k( 176) = ( 0.2094362 -0.2094362 0.5000000), wk = 0.0018657 k( 177) = ( 0.2049802 -0.2049802 0.5000000), wk = 0.0018657 k( 178) = ( 0.2005241 -0.2005241 0.5000000), wk = 0.0018657 k( 179) = ( 0.1960680 -0.1960680 0.5000000), wk = 0.0018657 k( 180) = ( 0.1916119 -0.1916119 0.5000000), wk = 0.0018657 k( 181) = ( 0.1871558 -0.1871558 0.5000000), wk = 0.0018657 k( 182) = ( 0.1826997 -0.1826997 0.5000000), wk = 0.0018657 k( 183) = ( 0.1782436 -0.1782436 0.5000000), wk = 0.0018657 k( 184) = ( 0.1737875 -0.1737875 0.5000000), wk = 0.0018657 k( 185) = ( 0.1693314 -0.1693314 0.5000000), wk = 0.0018657 k( 186) = ( 0.1648754 -0.1648754 0.5000000), wk = 0.0018657 k( 187) = ( 0.1604193 -0.1604193 0.5000000), wk = 0.0018657 k( 188) = ( 0.1559632 -0.1559632 0.5000000), wk = 0.0018657 k( 189) = ( 0.1515071 -0.1515071 0.5000000), wk = 0.0018657 k( 190) = ( 0.1470510 -0.1470510 0.5000000), wk = 0.0018657 k( 191) = ( 0.1425949 -0.1425949 0.5000000), wk = 0.0018657 k( 192) = ( 0.1381388 -0.1381388 0.5000000), wk = 0.0018657 k( 193) = ( 0.1336827 -0.1336827 0.5000000), wk = 0.0018657 k( 194) = ( 0.1292266 -0.1292266 0.5000000), wk = 0.0018657 k( 195) = ( 0.1247705 -0.1247705 0.5000000), wk = 0.0018657 k( 196) = ( 0.1203144 -0.1203144 0.5000000), wk = 0.0018657 k( 197) = ( 0.1158583 -0.1158584 0.5000000), wk = 0.0018657 k( 198) = ( 0.1114023 -0.1114023 0.5000000), wk = 0.0018657 k( 199) = ( 0.1069462 -0.1069462 0.5000000), wk = 0.0018657 k( 200) = ( 0.1024901 -0.1024901 0.5000000), wk = 0.0018657 k( 201) = ( 0.0980340 -0.0980340 0.5000000), wk = 0.0018657 k( 202) = ( 0.0935779 -0.0935779 0.5000000), wk = 0.0018657 k( 203) = ( 0.0891218 -0.0891218 0.5000000), wk = 0.0018657 k( 204) = ( 0.0846657 -0.0846657 0.5000000), wk = 0.0018657 k( 205) = ( 0.0802096 -0.0802096 0.5000000), wk = 0.0018657 k( 206) = ( 0.0757535 -0.0757535 0.5000000), wk = 0.0018657 k( 207) = ( 0.0712974 -0.0712974 0.5000000), wk = 0.0018657 k( 208) = ( 0.0668414 -0.0668414 0.5000000), wk = 0.0018657 k( 209) = ( 0.0623853 -0.0623853 0.5000000), wk = 0.0018657 k( 210) = ( 0.0579292 -0.0579292 0.5000000), wk = 0.0018657 k( 211) = ( 0.0534731 -0.0534731 0.5000000), wk = 0.0018657 k( 212) = ( 0.0490170 -0.0490170 0.5000000), wk = 0.0018657 k( 213) = ( 0.0445609 -0.0445609 0.5000000), wk = 0.0018657 k( 214) = ( 0.0401048 -0.0401048 0.5000000), wk = 0.0018657 k( 215) = ( 0.0356487 -0.0356487 0.5000000), wk = 0.0018657 k( 216) = ( 0.0311926 -0.0311926 0.5000000), wk = 0.0018657 k( 217) = ( 0.0267365 -0.0267365 0.5000000), wk = 0.0018657 k( 218) = ( 0.0222805 -0.0222805 0.5000000), wk = 0.0018657 k( 219) = ( 0.0178244 -0.0178244 0.5000000), wk = 0.0018657 k( 220) = ( 0.0133683 -0.0133683 0.5000000), wk = 0.0018657 k( 221) = ( 0.0089122 -0.0089122 0.5000000), wk = 0.0018657 k( 222) = ( 0.0044561 -0.0044561 0.5000000), wk = 0.0018657 k( 223) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0018657 k( 224) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0018657 k( 225) = ( 0.0076625 0.0076625 0.5050524), wk = 0.0018657 k( 226) = ( 0.0153250 0.0153250 0.5101047), wk = 0.0018657 k( 227) = ( 0.0229875 0.0229875 0.5151570), wk = 0.0018657 k( 228) = ( 0.0306500 0.0306500 0.5202094), wk = 0.0018657 k( 229) = ( 0.0383125 0.0383125 0.5252617), wk = 0.0018657 k( 230) = ( 0.0459750 0.0459750 0.5303141), wk = 0.0018657 k( 231) = ( 0.0536375 0.0536375 0.5353664), wk = 0.0018657 k( 232) = ( 0.0613000 0.0613000 0.5404188), wk = 0.0018657 k( 233) = ( 0.0689625 0.0689625 0.5454711), wk = 0.0018657 k( 234) = ( 0.0766250 0.0766250 0.5505235), wk = 0.0018657 k( 235) = ( 0.0842875 0.0842875 0.5555758), wk = 0.0018657 k( 236) = ( 0.0919500 0.0919500 0.5606281), wk = 0.0018657 k( 237) = ( 0.0996125 0.0996125 0.5656805), wk = 0.0018657 k( 238) = ( 0.1072750 0.1072750 0.5707328), wk = 0.0018657 k( 239) = ( 0.1149375 0.1149375 0.5757852), wk = 0.0018657 k( 240) = ( 0.1226000 0.1226000 0.5808375), wk = 0.0018657 k( 241) = ( 0.1302625 0.1302625 0.5858899), wk = 0.0018657 k( 242) = ( 0.1379250 0.1379250 0.5909422), wk = 0.0018657 k( 243) = ( 0.1455875 0.1455875 0.5959946), wk = 0.0018657 k( 244) = ( 0.1532500 0.1532500 0.6010469), wk = 0.0018657 k( 245) = ( 0.1609125 0.1609125 0.6060993), wk = 0.0018657 k( 246) = ( 0.1685750 0.1685750 0.6111516), wk = 0.0018657 k( 247) = ( 0.1762374 0.1762375 0.6162039), wk = 0.0018657 k( 248) = ( 0.1839000 0.1839000 0.6212563), wk = 0.0018657 k( 249) = ( 0.1915624 0.1915624 0.6263087), wk = 0.0018657 k( 250) = ( 0.1992249 0.1992249 0.6313610), wk = 0.0018657 k( 251) = ( 0.2068874 0.2068874 0.6364133), wk = 0.0018657 k( 252) = ( 0.2145499 0.2145499 0.6414657), wk = 0.0018657 k( 253) = ( 0.2222124 0.2222124 0.6465180), wk = 0.0018657 k( 254) = ( 0.2298749 0.2298749 0.6515704), wk = 0.0018657 k( 255) = ( 0.2375374 0.2375374 0.6566227), wk = 0.0018657 k( 256) = ( 0.2451999 0.2451999 0.6616751), wk = 0.0018657 k( 257) = ( 0.2528624 0.2528624 0.6667274), wk = 0.0018657 k( 258) = ( 0.2605249 0.2605249 0.6717798), wk = 0.0018657 k( 259) = ( 0.2681874 0.2681874 0.6768321), wk = 0.0018657 k( 260) = ( 0.2758499 0.2758499 0.6818844), wk = 0.0018657 k( 261) = ( 0.2835124 0.2835124 0.6869368), wk = 0.0018657 k( 262) = ( 0.2911749 0.2911749 0.6919891), wk = 0.0018657 k( 263) = ( 0.2988374 0.2988374 0.6970415), wk = 0.0018657 k( 264) = ( 0.3064999 0.3064999 0.7020938), wk = 0.0018657 k( 265) = ( 0.3141624 0.3141624 0.7071462), wk = 0.0018657 k( 266) = ( 0.3218249 0.3218249 0.7121985), wk = 0.0018657 k( 267) = ( 0.3294874 0.3294874 0.7172509), wk = 0.0018657 k( 268) = ( 0.3371499 0.3371499 0.7223032), wk = 0.0018657 k( 269) = ( 0.3448124 0.3448124 0.7273556), wk = 0.0018657 k( 270) = ( 0.3524749 0.3524749 0.7324079), wk = 0.0018657 k( 271) = ( 0.3601374 0.3601374 0.7374603), wk = 0.0018657 k( 272) = ( 0.3677999 0.3677999 0.7425126), wk = 0.0018657 k( 273) = ( 0.3754624 0.3754624 0.7475650), wk = 0.0018657 k( 274) = ( 0.3831249 0.3831249 0.7526173), wk = 0.0018657 k( 275) = ( 0.3907874 0.3907874 0.7576696), wk = 0.0018657 k( 276) = ( 0.3984499 0.3984499 0.7627220), wk = 0.0018657 k( 277) = ( 0.4061124 0.4061124 0.7677743), wk = 0.0018657 k( 278) = ( 0.4137749 0.4137749 0.7728267), wk = 0.0018657 k( 279) = ( 0.4214374 0.4214374 0.7778790), wk = 0.0018657 k( 280) = ( 0.4290999 0.4290999 0.7829314), wk = 0.0018657 k( 281) = ( 0.4367624 0.4367624 0.7879837), wk = 0.0018657 k( 282) = ( 0.4444249 0.4444249 0.7930361), wk = 0.0018657 k( 283) = ( 0.4520874 0.4520874 0.7980884), wk = 0.0018657 k( 284) = ( 0.4597499 0.4597499 0.8031407), wk = 0.0018657 k( 285) = ( 0.4674124 0.4674124 0.8081931), wk = 0.0018657 k( 286) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0018657 k( 287) = ( 0.5044629 0.4955371 0.0000000), wk = 0.0018657 k( 288) = ( 0.5089258 0.4910742 0.0000000), wk = 0.0018657 k( 289) = ( 0.5133887 0.4866113 -0.0000000), wk = 0.0018657 k( 290) = ( 0.5178516 0.4821484 0.0000000), wk = 0.0018657 k( 291) = ( 0.5223144 0.4776856 0.0000000), wk = 0.0018657 k( 292) = ( 0.5267774 0.4732227 0.0000000), wk = 0.0018657 k( 293) = ( 0.5312402 0.4687598 0.0000000), wk = 0.0018657 k( 294) = ( 0.5357031 0.4642969 0.0000000), wk = 0.0018657 k( 295) = ( 0.5401660 0.4598340 -0.0000000), wk = 0.0018657 k( 296) = ( 0.5446289 0.4553711 0.0000000), wk = 0.0018657 k( 297) = ( 0.5490918 0.4509082 0.0000000), wk = 0.0018657 k( 298) = ( 0.5535547 0.4464453 0.0000000), wk = 0.0018657 k( 299) = ( 0.5580176 0.4419824 0.0000000), wk = 0.0018657 k( 300) = ( 0.5624805 0.4375195 0.0000000), wk = 0.0018657 k( 301) = ( 0.5669434 0.4330566 0.0000000), wk = 0.0018657 k( 302) = ( 0.5714063 0.4285937 0.0000000), wk = 0.0018657 k( 303) = ( 0.5758692 0.4241309 0.0000000), wk = 0.0018657 k( 304) = ( 0.5803320 0.4196680 0.0000000), wk = 0.0018657 k( 305) = ( 0.5847949 0.4152051 0.0000000), wk = 0.0018657 k( 306) = ( 0.5892578 0.4107422 0.0000000), wk = 0.0018657 k( 307) = ( 0.5937207 0.4062793 0.0000000), wk = 0.0018657 k( 308) = ( 0.5981836 0.4018164 0.0000000), wk = 0.0018657 k( 309) = ( 0.6026465 0.3973535 0.0000000), wk = 0.0018657 k( 310) = ( 0.6071094 0.3928906 0.0000000), wk = 0.0018657 k( 311) = ( 0.6115723 0.3884277 0.0000000), wk = 0.0018657 k( 312) = ( 0.6160352 0.3839648 0.0000000), wk = 0.0018657 k( 313) = ( 0.6204981 0.3795019 0.0000000), wk = 0.0018657 k( 314) = ( 0.6249609 0.3750391 0.0000000), wk = 0.0018657 k( 315) = ( 0.6294238 0.3705762 0.0000000), wk = 0.0018657 k( 316) = ( 0.6338867 0.3661133 0.0000000), wk = 0.0018657 k( 317) = ( 0.6383496 0.3616504 0.0000000), wk = 0.0018657 k( 318) = ( 0.6428125 0.3571875 0.0000000), wk = 0.0018657 k( 319) = ( 0.6472754 0.3527246 0.0000000), wk = 0.0018657 k( 320) = ( 0.6517383 0.3482617 0.0000000), wk = 0.0018657 k( 321) = ( 0.6562012 0.3437988 -0.0000000), wk = 0.0018657 k( 322) = ( 0.3437988 -0.3437988 -0.0000000), wk = 0.0018657 k( 323) = ( 0.3393339 -0.3393339 -0.0000000), wk = 0.0018657 k( 324) = ( 0.3348690 -0.3348690 0.0000000), wk = 0.0018657 k( 325) = ( 0.3304041 -0.3304041 -0.0000000), wk = 0.0018657 k( 326) = ( 0.3259391 -0.3259391 -0.0000000), wk = 0.0018657 k( 327) = ( 0.3214742 -0.3214742 -0.0000000), wk = 0.0018657 k( 328) = ( 0.3170093 -0.3170093 0.0000000), wk = 0.0018657 k( 329) = ( 0.3125444 -0.3125444 -0.0000000), wk = 0.0018657 k( 330) = ( 0.3080795 -0.3080795 -0.0000000), wk = 0.0018657 k( 331) = ( 0.3036145 -0.3036145 0.0000000), wk = 0.0018657 k( 332) = ( 0.2991496 -0.2991496 0.0000000), wk = 0.0018657 k( 333) = ( 0.2946847 -0.2946847 0.0000000), wk = 0.0018657 k( 334) = ( 0.2902198 -0.2902198 -0.0000000), wk = 0.0018657 k( 335) = ( 0.2857549 -0.2857549 0.0000000), wk = 0.0018657 k( 336) = ( 0.2812899 -0.2812899 -0.0000000), wk = 0.0018657 k( 337) = ( 0.2768250 -0.2768250 0.0000000), wk = 0.0018657 k( 338) = ( 0.2723601 -0.2723601 -0.0000000), wk = 0.0018657 k( 339) = ( 0.2678952 -0.2678952 -0.0000000), wk = 0.0018657 k( 340) = ( 0.2634303 -0.2634303 0.0000000), wk = 0.0018657 k( 341) = ( 0.2589653 -0.2589653 -0.0000000), wk = 0.0018657 k( 342) = ( 0.2545004 -0.2545004 -0.0000000), wk = 0.0018657 k( 343) = ( 0.2500355 -0.2500355 0.0000000), wk = 0.0018657 k( 344) = ( 0.2455706 -0.2455706 0.0000000), wk = 0.0018657 k( 345) = ( 0.2411057 -0.2411057 0.0000000), wk = 0.0018657 k( 346) = ( 0.2366407 -0.2366407 -0.0000000), wk = 0.0018657 k( 347) = ( 0.2321758 -0.2321758 -0.0000000), wk = 0.0018657 k( 348) = ( 0.2277109 -0.2277109 -0.0000000), wk = 0.0018657 k( 349) = ( 0.2232460 -0.2232460 0.0000000), wk = 0.0018657 k( 350) = ( 0.2187811 -0.2187811 0.0000000), wk = 0.0018657 k( 351) = ( 0.2143161 -0.2143161 0.0000000), wk = 0.0018657 k( 352) = ( 0.2098512 -0.2098512 -0.0000000), wk = 0.0018657 k( 353) = ( 0.2053863 -0.2053863 -0.0000000), wk = 0.0018657 k( 354) = ( 0.2009214 -0.2009214 0.0000000), wk = 0.0018657 k( 355) = ( 0.1964565 -0.1964565 0.0000000), wk = 0.0018657 k( 356) = ( 0.1919916 -0.1919916 0.0000000), wk = 0.0018657 k( 357) = ( 0.1875266 -0.1875266 -0.0000000), wk = 0.0018657 k( 358) = ( 0.1830617 -0.1830617 -0.0000000), wk = 0.0018657 k( 359) = ( 0.1785968 -0.1785968 0.0000000), wk = 0.0018657 k( 360) = ( 0.1741319 -0.1741319 -0.0000000), wk = 0.0018657 k( 361) = ( 0.1696670 -0.1696670 -0.0000000), wk = 0.0018657 k( 362) = ( 0.1652020 -0.1652020 -0.0000000), wk = 0.0018657 k( 363) = ( 0.1607371 -0.1607371 -0.0000000), wk = 0.0018657 k( 364) = ( 0.1562722 -0.1562722 -0.0000000), wk = 0.0018657 k( 365) = ( 0.1518073 -0.1518073 0.0000000), wk = 0.0018657 k( 366) = ( 0.1473424 -0.1473424 0.0000000), wk = 0.0018657 k( 367) = ( 0.1428774 -0.1428774 0.0000000), wk = 0.0018657 k( 368) = ( 0.1384125 -0.1384125 0.0000000), wk = 0.0018657 k( 369) = ( 0.1339476 -0.1339476 -0.0000000), wk = 0.0018657 k( 370) = ( 0.1294827 -0.1294827 -0.0000000), wk = 0.0018657 k( 371) = ( 0.1250178 -0.1250177 0.0000000), wk = 0.0018657 k( 372) = ( 0.1205528 -0.1205528 0.0000000), wk = 0.0018657 k( 373) = ( 0.1160879 -0.1160879 -0.0000000), wk = 0.0018657 k( 374) = ( 0.1116230 -0.1116230 0.0000000), wk = 0.0018657 k( 375) = ( 0.1071581 -0.1071581 0.0000000), wk = 0.0018657 k( 376) = ( 0.1026931 -0.1026932 -0.0000000), wk = 0.0018657 k( 377) = ( 0.0982282 -0.0982282 -0.0000000), wk = 0.0018657 k( 378) = ( 0.0937633 -0.0937633 -0.0000000), wk = 0.0018657 k( 379) = ( 0.0892984 -0.0892984 0.0000000), wk = 0.0018657 k( 380) = ( 0.0848335 -0.0848335 -0.0000000), wk = 0.0018657 k( 381) = ( 0.0803685 -0.0803685 0.0000000), wk = 0.0018657 k( 382) = ( 0.0759036 -0.0759036 -0.0000000), wk = 0.0018657 k( 383) = ( 0.0714387 -0.0714387 -0.0000000), wk = 0.0018657 k( 384) = ( 0.0669738 -0.0669738 -0.0000000), wk = 0.0018657 k( 385) = ( 0.0625089 -0.0625089 0.0000000), wk = 0.0018657 k( 386) = ( 0.0580440 -0.0580440 0.0000000), wk = 0.0018657 k( 387) = ( 0.0535790 -0.0535790 -0.0000000), wk = 0.0018657 k( 388) = ( 0.0491141 -0.0491141 -0.0000000), wk = 0.0018657 k( 389) = ( 0.0446492 -0.0446492 -0.0000000), wk = 0.0018657 k( 390) = ( 0.0401843 -0.0401843 -0.0000000), wk = 0.0018657 k( 391) = ( 0.0357194 -0.0357194 -0.0000000), wk = 0.0018657 k( 392) = ( 0.0312544 -0.0312544 0.0000000), wk = 0.0018657 k( 393) = ( 0.0267895 -0.0267895 -0.0000000), wk = 0.0018657 k( 394) = ( 0.0223246 -0.0223246 -0.0000000), wk = 0.0018657 k( 395) = ( 0.0178597 -0.0178597 -0.0000000), wk = 0.0018657 k( 396) = ( 0.0133948 -0.0133948 -0.0000000), wk = 0.0018657 k( 397) = ( 0.0089298 -0.0089298 -0.0000000), wk = 0.0018657 k( 398) = ( 0.0044649 -0.0044649 -0.0000000), wk = 0.0018657 k( 399) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0018657 k( 400) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0018657 k( 401) = ( 0.0075758 0.0000000 0.0000000), wk = 0.0018657 k( 402) = ( 0.0151515 0.0000000 0.0000000), wk = 0.0018657 k( 403) = ( 0.0227273 -0.0000000 -0.0000000), wk = 0.0018657 k( 404) = ( 0.0303030 -0.0000000 0.0000000), wk = 0.0018657 k( 405) = ( 0.0378788 -0.0000000 0.0000000), wk = 0.0018657 k( 406) = ( 0.0454546 0.0000000 0.0000000), wk = 0.0018657 k( 407) = ( 0.0530303 -0.0000000 0.0000000), wk = 0.0018657 k( 408) = ( 0.0606061 -0.0000000 0.0000000), wk = 0.0018657 k( 409) = ( 0.0681818 0.0000000 0.0000000), wk = 0.0018657 k( 410) = ( 0.0757576 -0.0000000 0.0000000), wk = 0.0018657 k( 411) = ( 0.0833333 0.0000000 -0.0000000), wk = 0.0018657 k( 412) = ( 0.0909091 0.0000000 0.0000000), wk = 0.0018657 k( 413) = ( 0.0984848 -0.0000000 -0.0000000), wk = 0.0018657 k( 414) = ( 0.1060606 0.0000000 0.0000000), wk = 0.0018657 k( 415) = ( 0.1136364 0.0000000 0.0000000), wk = 0.0018657 k( 416) = ( 0.1212121 -0.0000000 0.0000000), wk = 0.0018657 k( 417) = ( 0.1287879 -0.0000000 0.0000000), wk = 0.0018657 k( 418) = ( 0.1363636 0.0000000 0.0000000), wk = 0.0018657 k( 419) = ( 0.1439394 -0.0000000 0.0000000), wk = 0.0018657 k( 420) = ( 0.1515151 0.0000000 0.0000000), wk = 0.0018657 k( 421) = ( 0.1590909 -0.0000000 0.0000000), wk = 0.0018657 k( 422) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0018657 k( 423) = ( 0.1742424 -0.0000000 -0.0000000), wk = 0.0018657 k( 424) = ( 0.1818182 0.0000000 0.0000000), wk = 0.0018657 k( 425) = ( 0.1893939 -0.0000000 0.0000000), wk = 0.0018657 k( 426) = ( 0.1969697 -0.0000000 -0.0000000), wk = 0.0018657 k( 427) = ( 0.2045454 -0.0000000 -0.0000000), wk = 0.0018657 k( 428) = ( 0.2121212 0.0000000 -0.0000000), wk = 0.0018657 k( 429) = ( 0.2196970 -0.0000000 0.0000000), wk = 0.0018657 k( 430) = ( 0.2272727 0.0000000 0.0000000), wk = 0.0018657 k( 431) = ( 0.2348485 -0.0000000 0.0000000), wk = 0.0018657 k( 432) = ( 0.2424242 -0.0000000 0.0000000), wk = 0.0018657 k( 433) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0018657 k( 434) = ( 0.2575758 -0.0000000 0.0000000), wk = 0.0018657 k( 435) = ( 0.2651515 -0.0000000 -0.0000000), wk = 0.0018657 k( 436) = ( 0.2727273 -0.0000000 0.0000000), wk = 0.0018657 k( 437) = ( 0.2803030 0.0000000 0.0000000), wk = 0.0018657 k( 438) = ( 0.2878788 -0.0000000 -0.0000000), wk = 0.0018657 k( 439) = ( 0.2954545 0.0000000 0.0000000), wk = 0.0018657 k( 440) = ( 0.3030303 0.0000000 0.0000000), wk = 0.0018657 k( 441) = ( 0.3106061 0.0000000 0.0000000), wk = 0.0018657 k( 442) = ( 0.3181818 -0.0000000 0.0000000), wk = 0.0018657 k( 443) = ( 0.3257576 -0.0000000 0.0000000), wk = 0.0018657 k( 444) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0018657 k( 445) = ( 0.3409091 0.0000000 0.0000000), wk = 0.0018657 k( 446) = ( 0.3484849 -0.0000000 -0.0000000), wk = 0.0018657 k( 447) = ( 0.3560606 0.0000000 0.0000000), wk = 0.0018657 k( 448) = ( 0.3636364 0.0000000 0.0000000), wk = 0.0018657 k( 449) = ( 0.3712121 0.0000000 0.0000000), wk = 0.0018657 k( 450) = ( 0.3787879 -0.0000000 0.0000000), wk = 0.0018657 k( 451) = ( 0.3863636 -0.0000000 -0.0000000), wk = 0.0018657 k( 452) = ( 0.3939394 -0.0000000 -0.0000000), wk = 0.0018657 k( 453) = ( 0.4015151 0.0000000 0.0000000), wk = 0.0018657 k( 454) = ( 0.4090909 -0.0000000 0.0000000), wk = 0.0018657 k( 455) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0018657 k( 456) = ( 0.4242424 0.0000000 -0.0000000), wk = 0.0018657 k( 457) = ( 0.4318182 0.0000000 0.0000000), wk = 0.0018657 k( 458) = ( 0.4393939 -0.0000000 0.0000000), wk = 0.0018657 k( 459) = ( 0.4469697 0.0000000 -0.0000000), wk = 0.0018657 k( 460) = ( 0.4545455 -0.0000000 0.0000000), wk = 0.0018657 k( 461) = ( 0.4621212 -0.0000000 -0.0000000), wk = 0.0018657 k( 462) = ( 0.4696970 0.0000000 0.0000000), wk = 0.0018657 k( 463) = ( 0.4772727 0.0000000 0.0000000), wk = 0.0018657 k( 464) = ( 0.4848485 -0.0000000 0.0000000), wk = 0.0018657 k( 465) = ( 0.4924242 -0.0000000 0.0000000), wk = 0.0018657 k( 466) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0018657 k( 467) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0018657 k( 468) = ( 0.4927536 0.0000000 0.4927536), wk = 0.0018657 k( 469) = ( 0.4855073 -0.0000000 0.4855073), wk = 0.0018657 k( 470) = ( 0.4782609 -0.0000000 0.4782609), wk = 0.0018657 k( 471) = ( 0.4710145 -0.0000000 0.4710145), wk = 0.0018657 k( 472) = ( 0.4637681 0.0000000 0.4637681), wk = 0.0018657 k( 473) = ( 0.4565217 -0.0000000 0.4565217), wk = 0.0018657 k( 474) = ( 0.4492754 -0.0000000 0.4492754), wk = 0.0018657 k( 475) = ( 0.4420290 -0.0000000 0.4420290), wk = 0.0018657 k( 476) = ( 0.4347826 -0.0000000 0.4347826), wk = 0.0018657 k( 477) = ( 0.4275362 0.0000000 0.4275362), wk = 0.0018657 k( 478) = ( 0.4202899 0.0000000 0.4202899), wk = 0.0018657 k( 479) = ( 0.4130435 0.0000000 0.4130435), wk = 0.0018657 k( 480) = ( 0.4057971 -0.0000000 0.4057971), wk = 0.0018657 k( 481) = ( 0.3985507 -0.0000000 0.3985507), wk = 0.0018657 k( 482) = ( 0.3913044 -0.0000000 0.3913044), wk = 0.0018657 k( 483) = ( 0.3840580 -0.0000000 0.3840580), wk = 0.0018657 k( 484) = ( 0.3768116 0.0000000 0.3768116), wk = 0.0018657 k( 485) = ( 0.3695652 0.0000000 0.3695652), wk = 0.0018657 k( 486) = ( 0.3623188 0.0000000 0.3623188), wk = 0.0018657 k( 487) = ( 0.3550725 -0.0000000 0.3550725), wk = 0.0018657 k( 488) = ( 0.3478261 0.0000000 0.3478261), wk = 0.0018657 k( 489) = ( 0.3405797 -0.0000000 0.3405797), wk = 0.0018657 k( 490) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0018657 k( 491) = ( 0.3260870 -0.0000000 0.3260870), wk = 0.0018657 k( 492) = ( 0.3188406 -0.0000000 0.3188406), wk = 0.0018657 k( 493) = ( 0.3115942 0.0000000 0.3115942), wk = 0.0018657 k( 494) = ( 0.3043478 0.0000000 0.3043478), wk = 0.0018657 k( 495) = ( 0.2971014 0.0000000 0.2971014), wk = 0.0018657 k( 496) = ( 0.2898551 0.0000000 0.2898551), wk = 0.0018657 k( 497) = ( 0.2826087 0.0000000 0.2826087), wk = 0.0018657 k( 498) = ( 0.2753623 -0.0000000 0.2753623), wk = 0.0018657 k( 499) = ( 0.2681159 -0.0000000 0.2681159), wk = 0.0018657 k( 500) = ( 0.2608696 -0.0000000 0.2608696), wk = 0.0018657 k( 501) = ( 0.2536232 -0.0000000 0.2536232), wk = 0.0018657 k( 502) = ( 0.2463768 0.0000000 0.2463768), wk = 0.0018657 k( 503) = ( 0.2391304 -0.0000000 0.2391304), wk = 0.0018657 k( 504) = ( 0.2318841 0.0000000 0.2318841), wk = 0.0018657 k( 505) = ( 0.2246377 -0.0000000 0.2246377), wk = 0.0018657 k( 506) = ( 0.2173913 0.0000000 0.2173913), wk = 0.0018657 k( 507) = ( 0.2101449 0.0000000 0.2101449), wk = 0.0018657 k( 508) = ( 0.2028986 -0.0000000 0.2028986), wk = 0.0018657 k( 509) = ( 0.1956522 -0.0000000 0.1956522), wk = 0.0018657 k( 510) = ( 0.1884058 -0.0000000 0.1884058), wk = 0.0018657 k( 511) = ( 0.1811594 0.0000000 0.1811594), wk = 0.0018657 k( 512) = ( 0.1739130 -0.0000000 0.1739130), wk = 0.0018657 k( 513) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0018657 k( 514) = ( 0.1594203 -0.0000000 0.1594203), wk = 0.0018657 k( 515) = ( 0.1521739 0.0000000 0.1521739), wk = 0.0018657 k( 516) = ( 0.1449275 0.0000000 0.1449275), wk = 0.0018657 k( 517) = ( 0.1376812 -0.0000000 0.1376812), wk = 0.0018657 k( 518) = ( 0.1304348 -0.0000000 0.1304348), wk = 0.0018657 k( 519) = ( 0.1231884 -0.0000000 0.1231884), wk = 0.0018657 k( 520) = ( 0.1159420 0.0000000 0.1159420), wk = 0.0018657 k( 521) = ( 0.1086957 0.0000000 0.1086957), wk = 0.0018657 k( 522) = ( 0.1014493 -0.0000000 0.1014493), wk = 0.0018657 k( 523) = ( 0.0942029 -0.0000000 0.0942029), wk = 0.0018657 k( 524) = ( 0.0869565 -0.0000000 0.0869565), wk = 0.0018657 k( 525) = ( 0.0797101 -0.0000000 0.0797101), wk = 0.0018657 k( 526) = ( 0.0724638 0.0000000 0.0724638), wk = 0.0018657 k( 527) = ( 0.0652174 -0.0000000 0.0652174), wk = 0.0018657 k( 528) = ( 0.0579710 -0.0000000 0.0579710), wk = 0.0018657 k( 529) = ( 0.0507246 -0.0000000 0.0507246), wk = 0.0018657 k( 530) = ( 0.0434783 -0.0000000 0.0434783), wk = 0.0018657 k( 531) = ( 0.0362319 0.0000000 0.0362319), wk = 0.0018657 k( 532) = ( 0.0289855 0.0000000 0.0289855), wk = 0.0018657 k( 533) = ( 0.0217391 -0.0000000 0.0217391), wk = 0.0018657 k( 534) = ( 0.0144928 -0.0000000 0.0144928), wk = 0.0018657 k( 535) = ( 0.0072464 0.0000000 0.0072464), wk = 0.0018657 k( 536) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0018657 Dense grid: 20619 G-vectors FFT dimensions: ( 32, 32, 54) Smooth grid: 9169 G-vectors FFT dimensions: ( 24, 24, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 74, 30) NL pseudopotentials 0.04 Mb ( 37, 62) Each V/rho on FFT grid 0.03 Mb ( 2048) Each G-vector array 0.00 Mb ( 572) G-vector shells 0.00 Mb ( 548) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 74, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.06 Mb ( 62, 2, 30) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./NiO2.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.5 secs Computing kpt #: 2 total cpu time spent up to now is 2.6 secs Computing kpt #: 3 total cpu time spent up to now is 2.7 secs Computing kpt #: 4 total cpu time spent up to now is 2.8 secs Computing kpt #: 5 total cpu time spent up to now is 2.9 secs Computing kpt #: 6 total cpu time spent up to now is 3.0 secs Computing kpt #: 7 total cpu time spent up to now is 3.1 secs Computing kpt #: 8 total cpu time spent up to now is 3.2 secs Computing kpt #: 9 total cpu time spent up to now is 3.3 secs Computing kpt #: 10 total cpu time spent up to now is 3.4 secs Computing kpt #: 11 total cpu time spent up to now is 3.5 secs Computing kpt #: 12 total cpu time spent up to now is 3.6 secs Computing kpt #: 13 total cpu time spent up to now is 3.7 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 3.9 secs Computing kpt #: 16 total cpu time spent up to now is 4.0 secs Computing kpt #: 17 total cpu time spent up to now is 4.1 secs Computing kpt #: 18 total cpu time spent up to now is 4.2 secs Computing kpt #: 19 total cpu time spent up to now is 4.4 secs Computing kpt #: 20 total cpu time spent up to now is 4.5 secs Computing kpt #: 21 total cpu time spent up to now is 4.6 secs Computing kpt #: 22 total cpu time spent up to now is 4.7 secs Computing kpt #: 23 total cpu time spent up to now is 4.8 secs Computing kpt #: 24 total cpu time spent up to now is 4.9 secs Computing kpt #: 25 total cpu time spent up to now is 5.1 secs Computing kpt #: 26 total cpu time spent up to now is 5.2 secs Computing kpt #: 27 total cpu time spent up to now is 5.3 secs Computing kpt #: 28 total cpu time spent up to now is 5.4 secs Computing kpt #: 29 total cpu time spent up to now is 5.5 secs Computing kpt #: 30 total cpu time spent up to now is 5.7 secs Computing kpt #: 31 total cpu time spent up to now is 5.8 secs Computing kpt #: 32 total cpu time spent up to now is 5.9 secs Computing kpt #: 33 total cpu time spent up to now is 6.0 secs Computing kpt #: 34 total cpu time spent up to now is 6.1 secs Computing kpt #: 35 total cpu time spent up to now is 6.3 secs Computing kpt #: 36 total cpu time spent up to now is 6.4 secs Computing kpt #: 37 total cpu time spent up to now is 6.5 secs Computing kpt #: 38 total cpu time spent up to now is 6.6 secs Computing kpt #: 39 total cpu time spent up to now is 6.7 secs Computing kpt #: 40 total cpu time spent up to now is 6.8 secs Computing kpt #: 41 total cpu time spent up to now is 7.0 secs Computing kpt #: 42 total cpu time spent up to now is 7.1 secs Computing kpt #: 43 total cpu time spent up to now is 7.2 secs Computing kpt #: 44 total cpu time spent up to now is 7.3 secs Computing kpt #: 45 total cpu time spent up to now is 7.4 secs Computing kpt #: 46 total cpu time spent up to now is 7.5 secs Computing kpt #: 47 total cpu time spent up to now is 7.7 secs Computing kpt #: 48 total cpu time spent up to now is 7.8 secs Computing kpt #: 49 total cpu time spent up to now is 7.9 secs Computing kpt #: 50 total cpu time spent up to now is 8.0 secs Computing kpt #: 51 total cpu time spent up to now is 8.1 secs Computing kpt #: 52 total cpu time spent up to now is 8.2 secs Computing kpt #: 53 total cpu time spent up to now is 8.4 secs Computing kpt #: 54 total cpu time spent up to now is 8.5 secs Computing kpt #: 55 total cpu time spent up to now is 8.6 secs Computing kpt #: 56 total cpu time spent up to now is 8.7 secs Computing kpt #: 57 total cpu time spent up to now is 8.8 secs Computing kpt #: 58 total cpu time spent up to now is 8.9 secs Computing kpt #: 59 total cpu time spent up to now is 9.0 secs Computing kpt #: 60 total cpu time spent up to now is 9.1 secs Computing kpt #: 61 total cpu time spent up to now is 9.2 secs Computing kpt #: 62 total cpu time spent up to now is 9.4 secs Computing kpt #: 63 total cpu time spent up to now is 9.5 secs Computing kpt #: 64 total cpu time spent up to now is 9.6 secs Computing kpt #: 65 total cpu time spent up to now is 9.7 secs Computing kpt #: 66 total cpu time spent up to now is 9.8 secs Computing kpt #: 67 total cpu time spent up to now is 9.9 secs Computing kpt #: 68 total cpu time spent up to now is 10.0 secs Computing kpt #: 69 total cpu time spent up to now is 10.1 secs Computing kpt #: 70 total cpu time spent up to now is 10.2 secs Computing kpt #: 71 total cpu time spent up to now is 10.3 secs Computing kpt #: 72 total cpu time spent up to now is 10.4 secs Computing kpt #: 73 total cpu time spent up to now is 10.6 secs Computing kpt #: 74 total cpu time spent up to now is 10.7 secs Computing kpt #: 75 total cpu time spent up to now is 10.8 secs Computing kpt #: 76 total cpu time spent up to now is 10.9 secs Computing kpt #: 77 total cpu time spent up to now is 11.0 secs Computing kpt #: 78 total cpu time spent up to now is 11.1 secs Computing kpt #: 79 total cpu time spent up to now is 11.2 secs Computing kpt #: 80 total cpu time spent up to now is 11.3 secs Computing kpt #: 81 total cpu time spent up to now is 11.5 secs Computing kpt #: 82 total cpu time spent up to now is 11.6 secs Computing kpt #: 83 total cpu time spent up to now is 11.7 secs Computing kpt #: 84 total cpu time spent up to now is 11.8 secs Computing kpt #: 85 total cpu time spent up to now is 11.9 secs Computing kpt #: 86 total cpu time spent up to now is 12.0 secs Computing kpt #: 87 total cpu time spent up to now is 12.1 secs Computing kpt #: 88 total cpu time spent up to now is 12.3 secs Computing kpt #: 89 total cpu time spent up to now is 12.4 secs Computing kpt #: 90 total cpu time spent up to now is 12.5 secs Computing kpt #: 91 total cpu time spent up to now is 12.6 secs Computing kpt #: 92 total cpu time spent up to now is 12.7 secs Computing kpt #: 93 total cpu time spent up to now is 12.9 secs Computing kpt #: 94 total cpu time spent up to now is 13.0 secs Computing kpt #: 95 total cpu time spent up to now is 13.1 secs Computing kpt #: 96 total cpu time spent up to now is 13.2 secs Computing kpt #: 97 total cpu time spent up to now is 13.3 secs Computing kpt #: 98 total cpu time spent up to now is 13.5 secs Computing kpt #: 99 total cpu time spent up to now is 13.6 secs Computing kpt #: 100 total cpu time spent up to now is 13.7 secs Computing kpt #: 101 total cpu time spent up to now is 13.8 secs Computing kpt #: 102 total cpu time spent up to now is 14.0 secs Computing kpt #: 103 total cpu time spent up to now is 14.1 secs Computing kpt #: 104 total cpu time spent up to now is 14.2 secs Computing kpt #: 105 total cpu time spent up to now is 14.3 secs Computing kpt #: 106 total cpu time spent up to now is 14.4 secs Computing kpt #: 107 total cpu time spent up to now is 14.5 secs Computing kpt #: 108 total cpu time spent up to now is 14.7 secs Computing kpt #: 109 total cpu time spent up to now is 14.8 secs Computing kpt #: 110 total cpu time spent up to now is 14.9 secs Computing kpt #: 111 total cpu time spent up to now is 15.0 secs Computing kpt #: 112 total cpu time spent up to now is 15.1 secs Computing kpt #: 113 total cpu time spent up to now is 15.2 secs Computing kpt #: 114 total cpu time spent up to now is 15.3 secs Computing kpt #: 115 total cpu time spent up to now is 15.5 secs Computing kpt #: 116 total cpu time spent up to now is 15.6 secs Computing kpt #: 117 total cpu time spent up to now is 15.7 secs Computing kpt #: 118 total cpu time spent up to now is 15.8 secs Computing kpt #: 119 total cpu time spent up to now is 15.9 secs Computing kpt #: 120 total cpu time spent up to now is 16.0 secs Computing kpt #: 121 total cpu time spent up to now is 16.2 secs Computing kpt #: 122 total cpu time spent up to now is 16.3 secs Computing kpt #: 123 total cpu time spent up to now is 16.4 secs Computing kpt #: 124 total cpu time spent up to now is 16.5 secs Computing kpt #: 125 total cpu time spent up to now is 16.6 secs Computing kpt #: 126 total cpu time spent up to now is 16.8 secs Computing kpt #: 127 total cpu time spent up to now is 16.9 secs Computing kpt #: 128 total cpu time spent up to now is 17.0 secs Computing kpt #: 129 total cpu time spent up to now is 17.1 secs Computing kpt #: 130 total cpu time spent up to now is 17.3 secs Computing kpt #: 131 total cpu time spent up to now is 17.4 secs Computing kpt #: 132 total cpu time spent up to now is 17.5 secs Computing kpt #: 133 total cpu time spent up to now is 17.6 secs Computing kpt #: 134 total cpu time spent up to now is 17.7 secs Computing kpt #: 135 total cpu time spent up to now is 17.9 secs Computing kpt #: 136 total cpu time spent up to now is 18.0 secs Computing kpt #: 137 total cpu time spent up to now is 18.1 secs Computing kpt #: 138 total cpu time spent up to now is 18.3 secs Computing kpt #: 139 total cpu time spent up to now is 18.4 secs Computing kpt #: 140 total cpu time spent up to now is 18.5 secs Computing kpt #: 141 total cpu time spent up to now is 18.6 secs Computing kpt #: 142 total cpu time spent up to now is 18.8 secs Computing kpt #: 143 total cpu time spent up to now is 18.9 secs Computing kpt #: 144 total cpu time spent up to now is 19.0 secs Computing kpt #: 145 total cpu time spent up to now is 19.2 secs Computing kpt #: 146 total cpu time spent up to now is 19.3 secs Computing kpt #: 147 total cpu time spent up to now is 19.4 secs Computing kpt #: 148 total cpu time spent up to now is 19.6 secs Computing kpt #: 149 total cpu time spent up to now is 19.7 secs Computing kpt #: 150 total cpu time spent up to now is 19.9 secs Computing kpt #: 151 total cpu time spent up to now is 20.0 secs Computing kpt #: 152 total cpu time spent up to now is 20.2 secs Computing kpt #: 153 total cpu time spent up to now is 20.3 secs Computing kpt #: 154 total cpu time spent up to now is 20.5 secs Computing kpt #: 155 total cpu time spent up to now is 20.6 secs Computing kpt #: 156 total cpu time spent up to now is 20.8 secs Computing kpt #: 157 total cpu time spent up to now is 20.9 secs Computing kpt #: 158 total cpu time spent up to now is 21.1 secs Computing kpt #: 159 total cpu time spent up to now is 21.2 secs Computing kpt #: 160 total cpu time spent up to now is 21.4 secs Computing kpt #: 161 total cpu time spent up to now is 21.5 secs Computing kpt #: 162 total cpu time spent up to now is 21.7 secs Computing kpt #: 163 total cpu time spent up to now is 21.8 secs Computing kpt #: 164 total cpu time spent up to now is 22.0 secs Computing kpt #: 165 total cpu time spent up to now is 22.1 secs Computing kpt #: 166 total cpu time spent up to now is 22.2 secs Computing kpt #: 167 total cpu time spent up to now is 22.4 secs Computing kpt #: 168 total cpu time spent up to now is 22.5 secs Computing kpt #: 169 total cpu time spent up to now is 22.6 secs Computing kpt #: 170 total cpu time spent up to now is 22.8 secs Computing kpt #: 171 total cpu time spent up to now is 22.9 secs Computing kpt #: 172 total cpu time spent up to now is 23.0 secs Computing kpt #: 173 total cpu time spent up to now is 23.1 secs Computing kpt #: 174 total cpu time spent up to now is 23.3 secs Computing kpt #: 175 total cpu time spent up to now is 23.4 secs Computing kpt #: 176 total cpu time spent up to now is 23.5 secs Computing kpt #: 177 total cpu time spent up to now is 23.6 secs Computing kpt #: 178 total cpu time spent up to now is 23.8 secs Computing kpt #: 179 total cpu time spent up to now is 23.9 secs Computing kpt #: 180 total cpu time spent up to now is 24.0 secs Computing kpt #: 181 total cpu time spent up to now is 24.1 secs Computing kpt #: 182 total cpu time spent up to now is 24.2 secs Computing kpt #: 183 total cpu time spent up to now is 24.3 secs Computing kpt #: 184 total cpu time spent up to now is 24.5 secs Computing kpt #: 185 total cpu time spent up to now is 24.6 secs Computing kpt #: 186 total cpu time spent up to now is 24.7 secs Computing kpt #: 187 total cpu time spent up to now is 24.8 secs Computing kpt #: 188 total cpu time spent up to now is 24.9 secs Computing kpt #: 189 total cpu time spent up to now is 25.0 secs Computing kpt #: 190 total cpu time spent up to now is 25.1 secs Computing kpt #: 191 total cpu time spent up to now is 25.2 secs Computing kpt #: 192 total cpu time spent up to now is 25.3 secs Computing kpt #: 193 total cpu time spent up to now is 25.4 secs Computing kpt #: 194 total cpu time spent up to now is 25.5 secs Computing kpt #: 195 total cpu time spent up to now is 25.6 secs Computing kpt #: 196 total cpu time spent up to now is 25.7 secs Computing kpt #: 197 total cpu time spent up to now is 25.8 secs Computing kpt #: 198 total cpu time spent up to now is 25.9 secs Computing kpt #: 199 total cpu time spent up to now is 26.0 secs Computing kpt #: 200 total cpu time spent up to now is 26.0 secs Computing kpt #: 201 total cpu time spent up to now is 26.1 secs Computing kpt #: 202 total cpu time spent up to now is 26.2 secs Computing kpt #: 203 total cpu time spent up to now is 26.3 secs Computing kpt #: 204 total cpu time spent up to now is 26.4 secs Computing kpt #: 205 total cpu time spent up to now is 26.5 secs Computing kpt #: 206 total cpu time spent up to now is 26.6 secs Computing kpt #: 207 total cpu time spent up to now is 26.7 secs Computing kpt #: 208 total cpu time spent up to now is 26.7 secs Computing kpt #: 209 total cpu time spent up to now is 26.8 secs Computing kpt #: 210 total cpu time spent up to now is 26.9 secs Computing kpt #: 211 total cpu time spent up to now is 27.0 secs Computing kpt #: 212 total cpu time spent up to now is 27.1 secs Computing kpt #: 213 total cpu time spent up to now is 27.2 secs Computing kpt #: 214 total cpu time spent up to now is 27.2 secs Computing kpt #: 215 total cpu time spent up to now is 27.3 secs Computing kpt #: 216 total cpu time spent up to now is 27.4 secs Computing kpt #: 217 total cpu time spent up to now is 27.5 secs Computing kpt #: 218 total cpu time spent up to now is 27.6 secs Computing kpt #: 219 total cpu time spent up to now is 27.7 secs Computing kpt #: 220 total cpu time spent up to now is 27.8 secs Computing kpt #: 221 total cpu time spent up to now is 27.9 secs Computing kpt #: 222 total cpu time spent up to now is 28.0 secs Computing kpt #: 223 total cpu time spent up to now is 28.1 secs Computing kpt #: 224 total cpu time spent up to now is 28.1 secs Computing kpt #: 225 total cpu time spent up to now is 28.2 secs Computing kpt #: 226 total cpu time spent up to now is 28.3 secs Computing kpt #: 227 total cpu time spent up to now is 28.4 secs Computing kpt #: 228 total cpu time spent up to now is 28.5 secs Computing kpt #: 229 total cpu time spent up to now is 28.6 secs Computing kpt #: 230 total cpu time spent up to now is 28.7 secs Computing kpt #: 231 total cpu time spent up to now is 28.8 secs Computing kpt #: 232 total cpu time spent up to now is 28.9 secs Computing kpt #: 233 total cpu time spent up to now is 28.9 secs Computing kpt #: 234 total cpu time spent up to now is 29.0 secs Computing kpt #: 235 total cpu time spent up to now is 29.1 secs Computing kpt #: 236 total cpu time spent up to now is 29.2 secs Computing kpt #: 237 total cpu time spent up to now is 29.3 secs Computing kpt #: 238 total cpu time spent up to now is 29.4 secs Computing kpt #: 239 total cpu time spent up to now is 29.5 secs Computing kpt #: 240 total cpu time spent up to now is 29.6 secs Computing kpt #: 241 total cpu time spent up to now is 29.7 secs Computing kpt #: 242 total cpu time spent up to now is 29.7 secs Computing kpt #: 243 total cpu time spent up to now is 29.8 secs Computing kpt #: 244 total cpu time spent up to now is 29.9 secs Computing kpt #: 245 total cpu time spent up to now is 30.0 secs Computing kpt #: 246 total cpu time spent up to now is 30.1 secs Computing kpt #: 247 total cpu time spent up to now is 30.2 secs Computing kpt #: 248 total cpu time spent up to now is 30.3 secs Computing kpt #: 249 total cpu time spent up to now is 30.4 secs Computing kpt #: 250 total cpu time spent up to now is 30.5 secs Computing kpt #: 251 total cpu time spent up to now is 30.6 secs Computing kpt #: 252 total cpu time spent up to now is 30.7 secs Computing kpt #: 253 total cpu time spent up to now is 30.8 secs Computing kpt #: 254 total cpu time spent up to now is 30.9 secs Computing kpt #: 255 total cpu time spent up to now is 31.0 secs Computing kpt #: 256 total cpu time spent up to now is 31.1 secs Computing kpt #: 257 total cpu time spent up to now is 31.2 secs Computing kpt #: 258 total cpu time spent up to now is 31.3 secs Computing kpt #: 259 total cpu time spent up to now is 31.4 secs Computing kpt #: 260 total cpu time spent up to now is 31.5 secs Computing kpt #: 261 total cpu time spent up to now is 31.6 secs Computing kpt #: 262 total cpu time spent up to now is 31.7 secs Computing kpt #: 263 total cpu time spent up to now is 31.9 secs Computing kpt #: 264 total cpu time spent up to now is 32.0 secs Computing kpt #: 265 total cpu time spent up to now is 32.1 secs Computing kpt #: 266 total cpu time spent up to now is 32.2 secs Computing kpt #: 267 total cpu time spent up to now is 32.3 secs Computing kpt #: 268 total cpu time spent up to now is 32.4 secs Computing kpt #: 269 total cpu time spent up to now is 32.5 secs Computing kpt #: 270 total cpu time spent up to now is 32.6 secs Computing kpt #: 271 total cpu time spent up to now is 32.8 secs Computing kpt #: 272 total cpu time spent up to now is 32.9 secs Computing kpt #: 273 total cpu time spent up to now is 33.0 secs Computing kpt #: 274 total cpu time spent up to now is 33.1 secs Computing kpt #: 275 total cpu time spent up to now is 33.2 secs Computing kpt #: 276 total cpu time spent up to now is 33.4 secs Computing kpt #: 277 total cpu time spent up to now is 33.5 secs Computing kpt #: 278 total cpu time spent up to now is 33.6 secs Computing kpt #: 279 total cpu time spent up to now is 33.7 secs Computing kpt #: 280 total cpu time spent up to now is 33.8 secs Computing kpt #: 281 total cpu time spent up to now is 33.9 secs Computing kpt #: 282 total cpu time spent up to now is 34.1 secs Computing kpt #: 283 total cpu time spent up to now is 34.2 secs Computing kpt #: 284 total cpu time spent up to now is 34.3 secs Computing kpt #: 285 total cpu time spent up to now is 34.4 secs Computing kpt #: 286 total cpu time spent up to now is 34.5 secs Computing kpt #: 287 total cpu time spent up to now is 34.6 secs Computing kpt #: 288 total cpu time spent up to now is 34.7 secs Computing kpt #: 289 total cpu time spent up to now is 34.9 secs Computing kpt #: 290 total cpu time spent up to now is 35.0 secs Computing kpt #: 291 total cpu time spent up to now is 35.1 secs Computing kpt #: 292 total cpu time spent up to now is 35.2 secs Computing kpt #: 293 total cpu time spent up to now is 35.3 secs Computing kpt #: 294 total cpu time spent up to now is 35.4 secs Computing kpt #: 295 total cpu time spent up to now is 35.6 secs Computing kpt #: 296 total cpu time spent up to now is 35.7 secs Computing kpt #: 297 total cpu time spent up to now is 35.8 secs Computing kpt #: 298 total cpu time spent up to now is 35.9 secs Computing kpt #: 299 total cpu time spent up to now is 36.0 secs Computing kpt #: 300 total cpu time spent up to now is 36.1 secs Computing kpt #: 301 total cpu time spent up to now is 36.2 secs Computing kpt #: 302 total cpu time spent up to now is 36.4 secs Computing kpt #: 303 total cpu time spent up to now is 36.5 secs Computing kpt #: 304 total cpu time spent up to now is 36.6 secs Computing kpt #: 305 total cpu time spent up to now is 36.7 secs Computing kpt #: 306 total cpu time spent up to now is 36.8 secs Computing kpt #: 307 total cpu time spent up to now is 37.0 secs Computing kpt #: 308 total cpu time spent up to now is 37.1 secs Computing kpt #: 309 total cpu time spent up to now is 37.2 secs Computing kpt #: 310 total cpu time spent up to now is 37.4 secs Computing kpt #: 311 total cpu time spent up to now is 37.5 secs Computing kpt #: 312 total cpu time spent up to now is 37.7 secs Computing kpt #: 313 total cpu time spent up to now is 37.8 secs Computing kpt #: 314 total cpu time spent up to now is 37.9 secs Computing kpt #: 315 total cpu time spent up to now is 38.1 secs Computing kpt #: 316 total cpu time spent up to now is 38.2 secs Computing kpt #: 317 total cpu time spent up to now is 38.3 secs Computing kpt #: 318 total cpu time spent up to now is 38.5 secs Computing kpt #: 319 total cpu time spent up to now is 38.6 secs Computing kpt #: 320 total cpu time spent up to now is 38.8 secs Computing kpt #: 321 total cpu time spent up to now is 38.9 secs Computing kpt #: 322 total cpu time spent up to now is 39.0 secs Computing kpt #: 323 total cpu time spent up to now is 39.2 secs Computing kpt #: 324 total cpu time spent up to now is 39.3 secs Computing kpt #: 325 total cpu time spent up to now is 39.5 secs Computing kpt #: 326 total cpu time spent up to now is 39.6 secs Computing kpt #: 327 total cpu time spent up to now is 39.8 secs Computing kpt #: 328 total cpu time spent up to now is 39.9 secs Computing kpt #: 329 total cpu time spent up to now is 40.1 secs Computing kpt #: 330 total cpu time spent up to now is 40.2 secs Computing kpt #: 331 total cpu time spent up to now is 40.4 secs Computing kpt #: 332 total cpu time spent up to now is 40.5 secs Computing kpt #: 333 total cpu time spent up to now is 40.6 secs Computing kpt #: 334 total cpu time spent up to now is 40.8 secs Computing kpt #: 335 total cpu time spent up to now is 40.9 secs Computing kpt #: 336 total cpu time spent up to now is 41.1 secs Computing kpt #: 337 total cpu time spent up to now is 41.2 secs Computing kpt #: 338 total cpu time spent up to now is 41.3 secs Computing kpt #: 339 total cpu time spent up to now is 41.5 secs Computing kpt #: 340 total cpu time spent up to now is 41.6 secs Computing kpt #: 341 total cpu time spent up to now is 41.7 secs Computing kpt #: 342 total cpu time spent up to now is 41.8 secs Computing kpt #: 343 total cpu time spent up to now is 42.0 secs Computing kpt #: 344 total cpu time spent up to now is 42.1 secs Computing kpt #: 345 total cpu time spent up to now is 42.2 secs Computing kpt #: 346 total cpu time spent up to now is 42.3 secs Computing kpt #: 347 total cpu time spent up to now is 42.5 secs Computing kpt #: 348 total cpu time spent up to now is 42.6 secs Computing kpt #: 349 total cpu time spent up to now is 42.7 secs Computing kpt #: 350 total cpu time spent up to now is 42.9 secs Computing kpt #: 351 total cpu time spent up to now is 43.0 secs Computing kpt #: 352 total cpu time spent up to now is 43.1 secs Computing kpt #: 353 total cpu time spent up to now is 43.3 secs Computing kpt #: 354 total cpu time spent up to now is 43.4 secs Computing kpt #: 355 total cpu time spent up to now is 43.6 secs Computing kpt #: 356 total cpu time spent up to now is 43.7 secs Computing kpt #: 357 total cpu time spent up to now is 43.9 secs Computing kpt #: 358 total cpu time spent up to now is 44.1 secs Computing kpt #: 359 total cpu time spent up to now is 44.4 secs Computing kpt #: 360 total cpu time spent up to now is 44.6 secs Computing kpt #: 361 total cpu time spent up to now is 44.8 secs Computing kpt #: 362 total cpu time spent up to now is 44.9 secs Computing kpt #: 363 total cpu time spent up to now is 45.1 secs Computing kpt #: 364 total cpu time spent up to now is 45.2 secs Computing kpt #: 365 total cpu time spent up to now is 45.3 secs Computing kpt #: 366 total cpu time spent up to now is 45.4 secs Computing kpt #: 367 total cpu time spent up to now is 45.6 secs Computing kpt #: 368 total cpu time spent up to now is 45.7 secs Computing kpt #: 369 total cpu time spent up to now is 45.8 secs Computing kpt #: 370 total cpu time spent up to now is 45.9 secs Computing kpt #: 371 total cpu time spent up to now is 46.0 secs Computing kpt #: 372 total cpu time spent up to now is 46.1 secs Computing kpt #: 373 total cpu time spent up to now is 46.2 secs Computing kpt #: 374 total cpu time spent up to now is 46.4 secs Computing kpt #: 375 total cpu time spent up to now is 46.5 secs Computing kpt #: 376 total cpu time spent up to now is 46.6 secs Computing kpt #: 377 total cpu time spent up to now is 46.7 secs Computing kpt #: 378 total cpu time spent up to now is 46.8 secs Computing kpt #: 379 total cpu time spent up to now is 46.9 secs Computing kpt #: 380 total cpu time spent up to now is 47.0 secs Computing kpt #: 381 total cpu time spent up to now is 47.1 secs Computing kpt #: 382 total cpu time spent up to now is 47.2 secs Computing kpt #: 383 total cpu time spent up to now is 47.3 secs Computing kpt #: 384 total cpu time spent up to now is 47.4 secs Computing kpt #: 385 total cpu time spent up to now is 47.5 secs Computing kpt #: 386 total cpu time spent up to now is 47.6 secs Computing kpt #: 387 total cpu time spent up to now is 47.6 secs Computing kpt #: 388 total cpu time spent up to now is 47.7 secs Computing kpt #: 389 total cpu time spent up to now is 47.8 secs Computing kpt #: 390 total cpu time spent up to now is 47.9 secs Computing kpt #: 391 total cpu time spent up to now is 48.0 secs Computing kpt #: 392 total cpu time spent up to now is 48.1 secs Computing kpt #: 393 total cpu time spent up to now is 48.2 secs Computing kpt #: 394 total cpu time spent up to now is 48.3 secs Computing kpt #: 395 total cpu time spent up to now is 48.3 secs Computing kpt #: 396 total cpu time spent up to now is 48.4 secs Computing kpt #: 397 total cpu time spent up to now is 48.5 secs Computing kpt #: 398 total cpu time spent up to now is 48.6 secs Computing kpt #: 399 total cpu time spent up to now is 48.7 secs Computing kpt #: 400 total cpu time spent up to now is 48.8 secs Computing kpt #: 401 total cpu time spent up to now is 48.9 secs Computing kpt #: 402 total cpu time spent up to now is 49.0 secs Computing kpt #: 403 total cpu time spent up to now is 49.1 secs Computing kpt #: 404 total cpu time spent up to now is 49.1 secs Computing kpt #: 405 total cpu time spent up to now is 49.2 secs Computing kpt #: 406 total cpu time spent up to now is 49.3 secs Computing kpt #: 407 total cpu time spent up to now is 49.4 secs Computing kpt #: 408 total cpu time spent up to now is 49.6 secs Computing kpt #: 409 total cpu time spent up to now is 49.7 secs Computing kpt #: 410 total cpu time spent up to now is 49.8 secs Computing kpt #: 411 total cpu time spent up to now is 49.9 secs Computing kpt #: 412 total cpu time spent up to now is 50.0 secs Computing kpt #: 413 total cpu time spent up to now is 50.1 secs Computing kpt #: 414 total cpu time spent up to now is 50.2 secs Computing kpt #: 415 total cpu time spent up to now is 50.3 secs Computing kpt #: 416 total cpu time spent up to now is 50.4 secs Computing kpt #: 417 total cpu time spent up to now is 50.5 secs Computing kpt #: 418 total cpu time spent up to now is 50.6 secs Computing kpt #: 419 total cpu time spent up to now is 50.8 secs Computing kpt #: 420 total cpu time spent up to now is 50.9 secs Computing kpt #: 421 total cpu time spent up to now is 51.0 secs Computing kpt #: 422 total cpu time spent up to now is 51.1 secs Computing kpt #: 423 total cpu time spent up to now is 51.2 secs Computing kpt #: 424 total cpu time spent up to now is 51.3 secs Computing kpt #: 425 total cpu time spent up to now is 51.4 secs Computing kpt #: 426 total cpu time spent up to now is 51.5 secs Computing kpt #: 427 total cpu time spent up to now is 51.7 secs Computing kpt #: 428 total cpu time spent up to now is 51.8 secs Computing kpt #: 429 total cpu time spent up to now is 51.9 secs Computing kpt #: 430 total cpu time spent up to now is 52.1 secs Computing kpt #: 431 total cpu time spent up to now is 52.2 secs Computing kpt #: 432 total cpu time spent up to now is 52.3 secs Computing kpt #: 433 total cpu time spent up to now is 52.5 secs Computing kpt #: 434 total cpu time spent up to now is 52.6 secs Computing kpt #: 435 total cpu time spent up to now is 52.8 secs Computing kpt #: 436 total cpu time spent up to now is 52.9 secs Computing kpt #: 437 total cpu time spent up to now is 53.0 secs Computing kpt #: 438 total cpu time spent up to now is 53.2 secs Computing kpt #: 439 total cpu time spent up to now is 53.3 secs Computing kpt #: 440 total cpu time spent up to now is 53.5 secs Computing kpt #: 441 total cpu time spent up to now is 53.7 secs Computing kpt #: 442 total cpu time spent up to now is 53.8 secs Computing kpt #: 443 total cpu time spent up to now is 54.0 secs Computing kpt #: 444 total cpu time spent up to now is 54.1 secs Computing kpt #: 445 total cpu time spent up to now is 54.2 secs Computing kpt #: 446 total cpu time spent up to now is 54.4 secs Computing kpt #: 447 total cpu time spent up to now is 54.5 secs Computing kpt #: 448 total cpu time spent up to now is 54.6 secs Computing kpt #: 449 total cpu time spent up to now is 54.8 secs Computing kpt #: 450 total cpu time spent up to now is 54.9 secs Computing kpt #: 451 total cpu time spent up to now is 55.0 secs Computing kpt #: 452 total cpu time spent up to now is 55.1 secs Computing kpt #: 453 total cpu time spent up to now is 55.3 secs Computing kpt #: 454 total cpu time spent up to now is 55.4 secs Computing kpt #: 455 total cpu time spent up to now is 55.5 secs Computing kpt #: 456 total cpu time spent up to now is 55.6 secs Computing kpt #: 457 total cpu time spent up to now is 55.7 secs Computing kpt #: 458 total cpu time spent up to now is 55.9 secs Computing kpt #: 459 total cpu time spent up to now is 56.0 secs Computing kpt #: 460 total cpu time spent up to now is 56.1 secs Computing kpt #: 461 total cpu time spent up to now is 56.2 secs Computing kpt #: 462 total cpu time spent up to now is 56.3 secs Computing kpt #: 463 total cpu time spent up to now is 56.5 secs Computing kpt #: 464 total cpu time spent up to now is 56.6 secs Computing kpt #: 465 total cpu time spent up to now is 56.7 secs Computing kpt #: 466 total cpu time spent up to now is 56.8 secs Computing kpt #: 467 total cpu time spent up to now is 56.9 secs Computing kpt #: 468 total cpu time spent up to now is 57.0 secs Computing kpt #: 469 total cpu time spent up to now is 57.1 secs Computing kpt #: 470 total cpu time spent up to now is 57.2 secs Computing kpt #: 471 total cpu time spent up to now is 57.3 secs Computing kpt #: 472 total cpu time spent up to now is 57.4 secs Computing kpt #: 473 total cpu time spent up to now is 57.5 secs Computing kpt #: 474 total cpu time spent up to now is 57.6 secs Computing kpt #: 475 total cpu time spent up to now is 57.8 secs Computing kpt #: 476 total cpu time spent up to now is 57.9 secs Computing kpt #: 477 total cpu time spent up to now is 58.0 secs Computing kpt #: 478 total cpu time spent up to now is 58.1 secs Computing kpt #: 479 total cpu time spent up to now is 58.2 secs Computing kpt #: 480 total cpu time spent up to now is 58.3 secs Computing kpt #: 481 total cpu time spent up to now is 58.4 secs Computing kpt #: 482 total cpu time spent up to now is 58.5 secs Computing kpt #: 483 total cpu time spent up to now is 58.6 secs Computing kpt #: 484 total cpu time spent up to now is 58.8 secs Computing kpt #: 485 total cpu time spent up to now is 58.9 secs Computing kpt #: 486 total cpu time spent up to now is 59.0 secs Computing kpt #: 487 total cpu time spent up to now is 59.1 secs Computing kpt #: 488 total cpu time spent up to now is 59.2 secs Computing kpt #: 489 total cpu time spent up to now is 59.3 secs Computing kpt #: 490 total cpu time spent up to now is 59.4 secs Computing kpt #: 491 total cpu time spent up to now is 59.6 secs Computing kpt #: 492 total cpu time spent up to now is 59.7 secs Computing kpt #: 493 total cpu time spent up to now is 59.8 secs Computing kpt #: 494 total cpu time spent up to now is 59.9 secs Computing kpt #: 495 total cpu time spent up to now is 60.0 secs Computing kpt #: 496 total cpu time spent up to now is 60.1 secs Computing kpt #: 497 total cpu time spent up to now is 60.3 secs Computing kpt #: 498 total cpu time spent up to now is 60.4 secs Computing kpt #: 499 total cpu time spent up to now is 60.5 secs Computing kpt #: 500 total cpu time spent up to now is 60.6 secs Computing kpt #: 501 total cpu time spent up to now is 60.7 secs Computing kpt #: 502 total cpu time spent up to now is 60.9 secs Computing kpt #: 503 total cpu time spent up to now is 61.0 secs Computing kpt #: 504 total cpu time spent up to now is 61.1 secs Computing kpt #: 505 total cpu time spent up to now is 61.2 secs Computing kpt #: 506 total cpu time spent up to now is 61.3 secs Computing kpt #: 507 total cpu time spent up to now is 61.5 secs Computing kpt #: 508 total cpu time spent up to now is 61.6 secs Computing kpt #: 509 total cpu time spent up to now is 61.7 secs Computing kpt #: 510 total cpu time spent up to now is 61.8 secs Computing kpt #: 511 total cpu time spent up to now is 62.0 secs Computing kpt #: 512 total cpu time spent up to now is 62.1 secs Computing kpt #: 513 total cpu time spent up to now is 62.2 secs Computing kpt #: 514 total cpu time spent up to now is 62.3 secs Computing kpt #: 515 total cpu time spent up to now is 62.4 secs Computing kpt #: 516 total cpu time spent up to now is 62.5 secs Computing kpt #: 517 total cpu time spent up to now is 62.6 secs Computing kpt #: 518 total cpu time spent up to now is 62.8 secs Computing kpt #: 519 total cpu time spent up to now is 62.9 secs Computing kpt #: 520 total cpu time spent up to now is 63.0 secs Computing kpt #: 521 total cpu time spent up to now is 63.1 secs Computing kpt #: 522 total cpu time spent up to now is 63.2 secs Computing kpt #: 523 total cpu time spent up to now is 63.3 secs Computing kpt #: 524 total cpu time spent up to now is 63.4 secs Computing kpt #: 525 total cpu time spent up to now is 63.5 secs Computing kpt #: 526 total cpu time spent up to now is 63.7 secs Computing kpt #: 527 total cpu time spent up to now is 63.8 secs Computing kpt #: 528 total cpu time spent up to now is 63.9 secs Computing kpt #: 529 total cpu time spent up to now is 64.0 secs Computing kpt #: 530 total cpu time spent up to now is 64.1 secs Computing kpt #: 531 total cpu time spent up to now is 64.2 secs Computing kpt #: 532 total cpu time spent up to now is 64.3 secs Computing kpt #: 533 total cpu time spent up to now is 64.3 secs Computing kpt #: 534 total cpu time spent up to now is 64.4 secs Computing kpt #: 535 total cpu time spent up to now is 64.5 secs Computing kpt #: 536 total cpu time spent up to now is 64.6 secs ethr = 4.55E-08, avg # of iterations = 17.0 total cpu time spent up to now is 64.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1123 PWs) bands (ev): -13.2414 -13.2414 -11.2704 -11.2704 0.0772 0.0772 1.0602 1.0602 1.1524 1.1524 3.7702 3.7702 3.8167 3.8167 4.9532 4.9532 5.0307 5.0307 5.0941 5.0941 5.3655 5.3655 7.6109 7.6109 7.7338 7.7338 13.0794 13.0794 16.7286 16.7286 k = 0.0072 0.0042-0.0030 ( 1120 PWs) bands (ev): -13.2407 -13.2407 -11.2704 -11.2704 0.0782 0.0782 1.0605 1.0605 1.1521 1.1521 3.7691 3.7691 3.8154 3.8154 4.9536 4.9536 5.0226 5.0226 5.1008 5.1008 5.3660 5.3660 7.6095 7.6095 7.7334 7.7334 13.0824 13.0824 16.7314 16.7314 k = 0.0145 0.0084-0.0059 ( 1119 PWs) bands (ev): -13.2387 -13.2387 -11.2704 -11.2704 0.0811 0.0811 1.0612 1.0612 1.1511 1.1511 3.7657 3.7657 3.8109 3.8109 4.9543 4.9543 5.0048 5.0048 5.1149 5.1149 5.3673 5.3673 7.6052 7.6052 7.7323 7.7323 13.0914 13.0914 16.7398 16.7398 k = 0.0217 0.0125-0.0089 ( 1120 PWs) bands (ev): -13.2353 -13.2353 -11.2705 -11.2705 0.0860 0.0860 1.0625 1.0625 1.1494 1.1494 3.7602 3.7602 3.8034 3.8034 4.9527 4.9527 4.9860 4.9860 5.1301 5.1301 5.3698 5.3698 7.5980 7.5980 7.7305 7.7305 13.1064 13.1064 16.7537 16.7537 k = 0.0290 0.0167-0.0119 ( 1121 PWs) bands (ev): -13.2306 -13.2306 -11.2706 -11.2706 0.0929 0.0929 1.0643 1.0643 1.1472 1.1472 3.7525 3.7525 3.7928 3.7928 4.9402 4.9402 4.9771 4.9771 5.1441 5.1441 5.3734 5.3734 7.5881 7.5881 7.7280 7.7280 13.1271 13.1271 16.7730 16.7730 k = 0.0362 0.0209-0.0149 ( 1121 PWs) bands (ev): -13.2245 -13.2245 -11.2708 -11.2708 0.1017 0.1017 1.0665 1.0665 1.1444 1.1444 3.7427 3.7427 3.7791 3.7791 4.9166 4.9166 4.9789 4.9789 5.1559 5.1559 5.3785 5.3785 7.5755 7.5755 7.7248 7.7248 13.1537 13.1537 16.7978 16.7978 k = 0.0435 0.0251-0.0178 ( 1121 PWs) bands (ev): -13.2171 -13.2171 -11.2709 -11.2709 0.1125 0.1125 1.0690 1.0690 1.1412 1.1412 3.7309 3.7309 3.7623 3.7623 4.8894 4.8894 4.9848 4.9848 5.1651 5.1651 5.3850 5.3850 7.5604 7.5604 7.7209 7.7209 13.1858 13.1858 16.8277 16.8277 k = 0.0507 0.0293-0.0208 ( 1121 PWs) bands (ev): -13.2084 -13.2084 -11.2711 -11.2711 0.1251 0.1251 1.0717 1.0717 1.1377 1.1377 3.7168 3.7168 3.7425 3.7425 4.8608 4.8608 4.9923 4.9923 5.1715 5.1715 5.3931 5.3931 7.5428 7.5428 7.7164 7.7164 13.2234 13.2234 16.8628 16.8628 k = 0.0580 0.0335-0.0238 ( 1121 PWs) bands (ev): -13.1984 -13.1984 -11.2714 -11.2714 0.1397 0.1397 1.0744 1.0744 1.1341 1.1341 3.6997 3.6997 3.7205 3.7205 4.8317 4.8317 5.0009 5.0009 5.1753 5.1753 5.4025 5.4025 7.5230 7.5230 7.7115 7.7115 13.2663 13.2663 16.9029 16.9029 k = 0.0652 0.0376-0.0267 ( 1128 PWs) bands (ev): -13.1871 -13.1871 -11.2717 -11.2717 0.1560 0.1560 1.0766 1.0766 1.1309 1.1309 3.6775 3.6775 3.6981 3.6981 4.8026 4.8026 5.0103 5.0103 5.1766 5.1766 5.4128 5.4128 7.5010 7.5010 7.7060 7.7060 13.3142 13.3142 16.9477 16.9477 k = 0.0725 0.0418-0.0297 ( 1128 PWs) bands (ev): -13.1745 -13.1745 -11.2720 -11.2720 0.1742 0.1742 1.0779 1.0779 1.1287 1.1287 3.6487 3.6487 3.6774 3.6774 4.7738 4.7738 5.0201 5.0201 5.1759 5.1759 5.4238 5.4238 7.4774 7.4774 7.7000 7.7000 13.3670 13.3670 16.9970 16.9970 k = 0.0797 0.0460-0.0327 ( 1128 PWs) bands (ev): -13.1606 -13.1606 -11.2723 -11.2723 0.1942 0.1942 1.0776 1.0776 1.1281 1.1281 3.6139 3.6139 3.6576 3.6576 4.7458 4.7458 5.0302 5.0302 5.1736 5.1736 5.4349 5.4349 7.4521 7.4521 7.6937 7.6937 13.4244 13.4244 17.0507 17.0507 k = 0.0870 0.0502-0.0357 ( 1130 PWs) bands (ev): -13.1455 -13.1455 -11.2727 -11.2727 0.2159 0.2159 1.0752 1.0752 1.1295 1.1295 3.5741 3.5741 3.6375 3.6375 4.7185 4.7185 5.0403 5.0403 5.1699 5.1699 5.4458 5.4458 7.4256 7.4256 7.6869 7.6869 13.4861 13.4861 17.1085 17.1085 k = 0.0942 0.0544-0.0386 ( 1130 PWs) bands (ev): -13.1291 -13.1291 -11.2731 -11.2731 0.2393 0.2393 1.0710 1.0710 1.1330 1.1330 3.5298 3.5298 3.6170 3.6170 4.6924 4.6924 5.0501 5.0501 5.1653 5.1653 5.4561 5.4561 7.3981 7.3981 7.6800 7.6800 13.5519 13.5519 17.1700 17.1700 k = 0.1014 0.0586-0.0416 ( 1136 PWs) bands (ev): -13.1116 -13.1116 -11.2735 -11.2735 0.2644 0.2644 1.0650 1.0650 1.1381 1.1381 3.4813 3.4813 3.5959 3.5959 4.6674 4.6674 5.0594 5.0594 5.1600 5.1600 5.4653 5.4653 7.3699 7.3699 7.6729 7.6729 13.6216 13.6216 17.2351 17.2351 k = 0.1087 0.0627-0.0446 ( 1136 PWs) bands (ev): -13.0928 -13.0928 -11.2739 -11.2739 0.2910 0.2910 1.0579 1.0579 1.1447 1.1447 3.4285 3.4285 3.5746 3.5746 4.6439 4.6439 5.0678 5.0678 5.1545 5.1545 5.4733 5.4733 7.3413 7.3413 7.6656 7.6656 13.6949 13.6949 17.3034 17.3034 k = 0.1159 0.0669-0.0475 ( 1136 PWs) bands (ev): -13.0728 -13.0728 -11.2744 -11.2744 0.3191 0.3191 1.0500 1.0500 1.1522 1.1522 3.3718 3.3718 3.5529 3.5529 4.6218 4.6218 5.0750 5.0750 5.1491 5.1491 5.4797 5.4797 7.3129 7.3129 7.6583 7.6583 13.7715 13.7715 17.3746 17.3746 k = 0.1232 0.0711-0.0505 ( 1137 PWs) bands (ev): -13.0517 -13.0517 -11.2749 -11.2749 0.3487 0.3487 1.0414 1.0414 1.1606 1.1606 3.3113 3.3113 3.5310 3.5310 4.6013 4.6013 5.0804 5.0804 5.1443 5.1443 5.4842 5.4842 7.2846 7.2846 7.6510 7.6510 13.8511 13.8511 17.4483 17.4483 k = 0.1304 0.0753-0.0535 ( 1137 PWs) bands (ev): -13.0295 -13.0295 -11.2755 -11.2755 0.3796 0.3796 1.0325 1.0325 1.1696 1.1696 3.2474 3.2474 3.5091 3.5091 4.5822 4.5822 5.0833 5.0833 5.1408 5.1408 5.4866 5.4866 7.2571 7.2571 7.6438 7.6438 13.9335 13.9335 17.5242 17.5242 k = 0.1377 0.0795-0.0565 ( 1137 PWs) bands (ev): -13.0062 -13.0062 -11.2761 -11.2761 0.4117 0.4117 1.0233 1.0233 1.1791 1.1791 3.1802 3.1802 3.4872 3.4872 4.5645 4.5645 5.0831 5.0831 5.1389 5.1389 5.4866 5.4866 7.2307 7.2307 7.6367 7.6367 14.0184 14.0184 17.6019 17.6019 k = 0.1449 0.0837-0.0594 ( 1139 PWs) bands (ev): -12.9818 -12.9818 -11.2767 -11.2767 0.4448 0.4448 1.0140 1.0140 1.1891 1.1891 3.1102 3.1102 3.4654 3.4654 4.5483 4.5483 5.0798 5.0798 5.1387 5.1387 5.4841 5.4841 7.2056 7.2056 7.6298 7.6298 14.1055 14.1055 17.6809 17.6809 k = 0.1522 0.0878-0.0624 ( 1138 PWs) bands (ev): -12.9564 -12.9564 -11.2773 -11.2773 0.4790 0.4790 1.0047 1.0047 1.1996 1.1996 3.0376 3.0376 3.4438 3.4438 4.5334 4.5334 5.0739 5.0739 5.1394 5.1394 5.4788 5.4788 7.1822 7.1822 7.6233 7.6233 14.1947 14.1947 17.7609 17.7609 k = 0.1594 0.0920-0.0654 ( 1136 PWs) bands (ev): -12.9300 -12.9300 -11.2780 -11.2780 0.5139 0.5139 0.9955 0.9955 1.2103 1.2103 2.9629 2.9629 3.4226 3.4226 4.5197 4.5197 5.0661 5.0661 5.1403 5.1403 5.4707 5.4707 7.1608 7.1608 7.6171 7.6171 14.2855 14.2855 17.8413 17.8413 k = 0.1667 0.0962-0.0684 ( 1133 PWs) bands (ev): -12.9026 -12.9026 -11.2788 -11.2788 0.5493 0.5493 0.9867 0.9867 1.2214 1.2214 2.8864 2.8864 3.4019 3.4019 4.5072 4.5072 5.0567 5.0567 5.1408 5.1408 5.4598 5.4598 7.1416 7.1416 7.6114 7.6114 14.3779 14.3779 17.9215 17.9215 k = 0.1739 0.1004-0.0713 ( 1133 PWs) bands (ev): -12.8743 -12.8743 -11.2795 -11.2795 0.5849 0.5849 0.9782 0.9782 1.2327 1.2327 2.8084 2.8084 3.3817 3.3817 4.4956 4.4956 5.0461 5.0461 5.1405 5.1405 5.4460 5.4460 7.1247 7.1247 7.6061 7.6061 14.4715 14.4715 18.0012 18.0012 k = 0.1812 0.1046-0.0743 ( 1133 PWs) bands (ev): -12.8452 -12.8452 -11.2803 -11.2803 0.6204 0.6204 0.9706 0.9706 1.2441 1.2441 2.7295 2.7295 3.3620 3.3620 4.4850 4.4850 5.0342 5.0342 5.1390 5.1390 5.4294 5.4294 7.1105 7.1105 7.6014 7.6014 14.5660 14.5660 18.0795 18.0795 k = 0.1884 0.1087-0.0773 ( 1133 PWs) bands (ev): -12.8151 -12.8151 -11.2812 -11.2812 0.6551 0.6551 0.9639 0.9639 1.2557 1.2557 2.6501 2.6501 3.3431 3.3431 4.4752 4.4752 5.0211 5.0211 5.1362 5.1362 5.4103 5.4103 7.0989 7.0989 7.5973 7.5973 14.6613 14.6613 18.1559 18.1559 k = 0.1957 0.1129-0.0802 ( 1135 PWs) bands (ev): -12.7843 -12.7843 -11.2820 -11.2820 0.6884 0.6884 0.9589 0.9589 1.2674 1.2674 2.5706 2.5706 3.3250 3.3250 4.4662 4.4662 5.0065 5.0065 5.1319 5.1319 5.3890 5.3890 7.0899 7.0899 7.5938 7.5938 14.7572 14.7572 18.2297 18.2297 k = 0.2029 0.1171-0.0832 ( 1133 PWs) bands (ev): -12.7527 -12.7527 -11.2830 -11.2830 0.7192 0.7192 0.9563 0.9563 1.2791 1.2791 2.4917 2.4917 3.3078 3.3078 4.4578 4.4578 4.9904 4.9904 5.1260 5.1260 5.3659 5.3659 7.0837 7.0837 7.5909 7.5909 14.8533 14.8533 18.3001 18.3001 k = 0.2101 0.1213-0.0862 ( 1133 PWs) bands (ev): -12.7204 -12.7204 -11.2840 -11.2840 0.7460 0.7460 0.9571 0.9571 1.2908 1.2908 2.4138 2.4138 3.2914 3.2914 4.4501 4.4501 4.9726 4.9726 5.1185 5.1185 5.3413 5.3413 7.0799 7.0799 7.5887 7.5887 14.9494 14.9494 18.3663 18.3663 k = 0.2174 0.1255-0.0892 ( 1134 PWs) bands (ev): -12.6875 -12.6875 -11.2850 -11.2850 0.7672 0.7672 0.9625 0.9625 1.3025 1.3025 2.3376 2.3376 3.2761 3.2761 4.4430 4.4430 4.9525 4.9525 5.1093 5.1093 5.3159 5.3159 7.0786 7.0786 7.5872 7.5872 15.0454 15.0454 18.4274 18.4274 k = 0.2246 0.1297-0.0921 ( 1138 PWs) bands (ev): -12.6539 -12.6539 -11.2861 -11.2861 0.7814 0.7814 0.9733 0.9733 1.3140 1.3140 2.2639 2.2639 3.2618 3.2618 4.4363 4.4363 4.9301 4.9301 5.0984 5.0984 5.2901 5.2901 7.0796 7.0796 7.5863 7.5863 15.1410 15.1410 18.4826 18.4826 k = 0.2319 0.1338-0.0951 ( 1138 PWs) bands (ev): -12.6198 -12.6198 -11.2873 -11.2873 0.7884 0.7884 0.9891 0.9891 1.3254 1.3254 2.1935 2.1935 3.2487 3.2487 4.4300 4.4300 4.9049 4.9049 5.0858 5.0858 5.2647 5.2647 7.0827 7.0827 7.5863 7.5863 15.2360 15.2360 18.5311 18.5311 k = 0.2391 0.1380-0.0981 ( 1137 PWs) bands (ev): -12.5851 -12.5851 -11.2885 -11.2885 0.7890 0.7890 1.0082 1.0082 1.3366 1.3366 2.1276 2.1276 3.2368 3.2368 4.4242 4.4242 4.8768 4.8768 5.0716 5.0716 5.2400 5.2400 7.0878 7.0878 7.5869 7.5869 15.3302 15.3302 18.5722 18.5722 k = 0.2464 0.1422-0.1010 ( 1139 PWs) bands (ev): -12.5501 -12.5501 -11.2898 -11.2898 0.7844 0.7844 1.0282 1.0282 1.3475 1.3475 2.0671 2.0671 3.2262 3.2262 4.4186 4.4186 4.8455 4.8455 5.0557 5.0557 5.2164 5.2164 7.0946 7.0946 7.5881 7.5881 15.4233 15.4233 18.6052 18.6052 k = 0.2536 0.1464-0.1040 ( 1138 PWs) bands (ev): -12.5146 -12.5146 -11.2912 -11.2912 0.7756 0.7756 1.0472 1.0472 1.3582 1.3582 2.0136 2.0136 3.2169 3.2169 4.4133 4.4133 4.8112 4.8112 5.0385 5.0385 5.1941 5.1941 7.1030 7.1030 7.5901 7.5901 15.5152 15.5152 18.6296 18.6296 k = 0.2609 0.1506-0.1070 ( 1138 PWs) bands (ev): -12.4787 -12.4787 -11.2926 -11.2926 0.7630 0.7630 1.0634 1.0634 1.3684 1.3684 1.9682 1.9682 3.2089 3.2089 4.4082 4.4082 4.7739 4.7739 5.0199 5.0199 5.1732 5.1732 7.1128 7.1128 7.5926 7.5926 15.6056 15.6056 18.6452 18.6452 k = 0.2681 0.1548-0.1100 ( 1141 PWs) bands (ev): -12.4426 -12.4426 -11.2942 -11.2942 0.7468 0.7468 1.0754 1.0754 1.3781 1.3781 1.9323 1.9323 3.2023 3.2023 4.4032 4.4032 4.7341 4.7341 5.0001 5.0001 5.1535 5.1535 7.1237 7.1237 7.5958 7.5958 15.6944 15.6944 18.6521 18.6521 k = 0.2754 0.1589-0.1129 ( 1141 PWs) bands (ev): -12.4063 -12.4063 -11.2958 -11.2958 0.7267 0.7267 1.0827 1.0827 1.3873 1.3873 1.9068 1.9068 3.1972 3.1972 4.3984 4.3984 4.6920 4.6920 4.9792 4.9792 5.1350 5.1350 7.1357 7.1357 7.5996 7.5996 15.7814 15.7814 18.6505 18.6505 k = 0.2826 0.1631-0.1159 ( 1143 PWs) bands (ev): -12.3699 -12.3699 -11.2976 -11.2976 0.7024 0.7024 1.0852 1.0852 1.3959 1.3959 1.8921 1.8921 3.1935 3.1935 4.3937 4.3937 4.6482 4.6482 4.9571 4.9571 5.1175 5.1175 7.1485 7.1485 7.6038 7.6038 15.8663 15.8663 18.6409 18.6409 k = 0.2899 0.1673-0.1189 ( 1143 PWs) bands (ev): -12.3333 -12.3333 -11.2995 -11.2995 0.6736 0.6736 1.0838 1.0838 1.4041 1.4041 1.8877 1.8877 3.1912 3.1912 4.3890 4.3890 4.6031 4.6031 4.9340 4.9340 5.1009 5.1009 7.1620 7.1620 7.6085 7.6085 15.9490 15.9490 18.6240 18.6240 k = 0.2971 0.1715-0.1218 ( 1143 PWs) bands (ev): -12.2967 -12.2967 -11.3015 -11.3015 0.6402 0.6402 1.0794 1.0794 1.4117 1.4117 1.8927 1.8927 3.1905 3.1905 4.3843 4.3843 4.5572 4.5572 4.9100 4.9100 5.0850 5.0850 7.1761 7.1761 7.6136 7.6136 16.0293 16.0293 18.6005 18.6005 k = 0.3043 0.1757-0.1248 ( 1146 PWs) bands (ev): -12.2602 -12.2602 -11.3036 -11.3036 0.6019 0.6019 1.0736 1.0736 1.4187 1.4187 1.9057 1.9057 3.1913 3.1913 4.3794 4.3794 4.5110 4.5110 4.8849 4.8849 5.0695 5.0695 7.1905 7.1905 7.6191 7.6191 16.1070 16.1070 18.5714 18.5714 k = 0.3116 0.1799-0.1278 ( 1144 PWs) bands (ev): -12.2238 -12.2238 -11.3059 -11.3059 0.5593 0.5593 1.0675 1.0675 1.4254 1.4254 1.9251 1.9251 3.1936 3.1936 4.3743 4.3743 4.4651 4.4651 4.8589 4.8589 5.0546 5.0546 7.2053 7.2053 7.6249 7.6249 16.1821 16.1821 18.5375 18.5375 k = 0.3188 0.1840-0.1308 ( 1148 PWs) bands (ev): -12.1875 -12.1875 -11.3084 -11.3084 0.5127 0.5127 1.0621 1.0621 1.4315 1.4315 1.9492 1.9492 3.1973 3.1973 4.3681 4.3681 4.4206 4.4206 4.8321 4.8321 5.0401 5.0401 7.2202 7.2202 7.6309 7.6309 16.2543 16.2543 18.4997 18.4997 k = 0.3261 0.1882-0.1337 ( 1148 PWs) bands (ev): -12.1515 -12.1515 -11.3110 -11.3110 0.4629 0.4629 1.0579 1.0579 1.4372 1.4372 1.9769 1.9769 3.2024 3.2024 4.3561 4.3561 4.3826 4.3826 4.8045 4.8045 5.0258 5.0258 7.2351 7.2351 7.6373 7.6373 16.3234 16.3234 18.4588 18.4588 k = 0.3333 0.1924-0.1367 ( 1148 PWs) bands (ev): -12.1158 -12.1158 -11.3138 -11.3138 0.4107 0.4107 1.0553 1.0553 1.4424 1.4424 2.0069 2.0069 3.2090 3.2090 4.3235 4.3235 4.3662 4.3662 4.7761 4.7761 5.0118 5.0118 7.2501 7.2501 7.6438 7.6438 16.3895 16.3895 18.4156 18.4156 k = 0.3406 0.1966-0.1397 ( 1146 PWs) bands (ev): -12.0804 -12.0804 -11.3169 -11.3169 0.3569 0.3569 1.0543 1.0543 1.4472 1.4472 2.0383 2.0383 3.2170 3.2170 4.2832 4.2832 4.3591 4.3591 4.7472 4.7472 4.9979 4.9979 7.2650 7.2650 7.6504 7.6504 16.4524 16.4524 18.3707 18.3707 k = 0.3478 0.2008-0.1426 ( 1147 PWs) bands (ev): -12.0456 -12.0456 -11.3201 -11.3201 0.3020 0.3020 1.0549 1.0549 1.4515 1.4515 2.0703 2.0703 3.2263 3.2263 4.2433 4.2433 4.3528 4.3528 4.7177 4.7177 4.9841 4.9841 7.2796 7.2796 7.6571 7.6571 16.5120 16.5120 18.3248 18.3248 k = 0.3551 0.2049-0.1456 ( 1147 PWs) bands (ev): -12.0112 -12.0112 -11.3236 -11.3236 0.2469 0.2469 1.0570 1.0570 1.4553 1.4553 2.1021 2.1021 3.2369 3.2369 4.2053 4.2053 4.3468 4.3468 4.6877 4.6877 4.9705 4.9705 7.2940 7.2940 7.6638 7.6638 16.5682 16.5682 18.2784 18.2784 k = 0.3623 0.2091-0.1486 ( 1145 PWs) bands (ev): -11.9774 -11.9774 -11.3274 -11.3274 0.1921 0.1921 1.0606 1.0606 1.4587 1.4587 2.1332 2.1332 3.2486 3.2486 4.1696 4.1696 4.3406 4.3406 4.6575 4.6575 4.9571 4.9571 7.3081 7.3081 7.6705 7.6705 16.6210 16.6210 18.2320 18.2320 k = 0.3696 0.2133-0.1516 ( 1147 PWs) bands (ev): -11.9442 -11.9442 -11.3315 -11.3315 0.1380 0.1380 1.0653 1.0653 1.4616 1.4616 2.1631 2.1631 3.2615 3.2615 4.1367 4.1367 4.3341 4.3341 4.6268 4.6268 4.9436 4.9436 7.3218 7.3218 7.6772 7.6772 16.6704 16.6704 18.1861 18.1861 k = 0.3768 0.2175-0.1545 ( 1147 PWs) bands (ev): -11.9117 -11.9117 -11.3359 -11.3359 0.0851 0.0851 1.0712 1.0712 1.4642 1.4642 2.1914 2.1914 3.2753 3.2753 4.1068 4.1068 4.3273 4.3273 4.5962 4.5962 4.9304 4.9304 7.3350 7.3350 7.6837 7.6837 16.7163 16.7163 18.1409 18.1409 k = 0.3841 0.2217-0.1575 ( 1149 PWs) bands (ev): -11.8799 -11.8799 -11.3406 -11.3406 0.0337 0.0337 1.0780 1.0780 1.4663 1.4663 2.2178 2.2178 3.2901 3.2901 4.0802 4.0802 4.3199 4.3199 4.5655 4.5655 4.9173 4.9173 7.3476 7.3476 7.6900 7.6900 16.7589 16.7589 18.0969 18.0969 k = 0.3913 0.2259-0.1605 ( 1151 PWs) bands (ev): -11.8490 -11.8490 -11.3456 -11.3456 -0.0158 -0.0158 1.0855 1.0855 1.4681 1.4681 2.2419 2.2419 3.3058 3.3058 4.0572 4.0572 4.3120 4.3120 4.5350 4.5350 4.9045 4.9045 7.3597 7.3597 7.6961 7.6961 16.7981 16.7981 18.0544 18.0544 k = 0.3986 0.2300-0.1634 ( 1151 PWs) bands (ev): -11.8189 -11.8189 -11.3511 -11.3511 -0.0631 -0.0631 1.0937 1.0937 1.4697 1.4697 2.2636 2.2636 3.3220 3.3220 4.0377 4.0377 4.3036 4.3036 4.5048 4.5048 4.8919 4.8919 7.3713 7.3713 7.7020 7.7020 16.8340 16.8340 18.0136 18.0136 k = 0.4058 0.2342-0.1664 ( 1155 PWs) bands (ev): -11.7898 -11.7898 -11.3570 -11.3570 -0.1081 -0.1081 1.1023 1.1023 1.4709 1.4709 2.2827 2.2827 3.3388 3.3388 4.0219 4.0219 4.2945 4.2945 4.4750 4.4750 4.8797 4.8797 7.3821 7.3821 7.7076 7.7076 16.8667 16.8667 17.9746 17.9746 k = 0.4130 0.2384-0.1694 ( 1155 PWs) bands (ev): -11.7616 -11.7616 -11.3633 -11.3633 -0.1505 -0.1505 1.1113 1.1113 1.4719 1.4719 2.2993 2.2993 3.3560 3.3560 4.0100 4.0100 4.2848 4.2848 4.4458 4.4458 4.8679 4.8679 7.3924 7.3924 7.7130 7.7130 16.8963 16.8963 17.9379 17.9379 k = 0.4203 0.2426-0.1724 ( 1157 PWs) bands (ev): -11.7344 -11.7344 -11.3700 -11.3700 -0.1901 -0.1901 1.1204 1.1204 1.4727 1.4727 2.3132 2.3132 3.3734 3.3734 4.0017 4.0017 4.2744 4.2744 4.4175 4.4175 4.8566 4.8566 7.4019 7.4019 7.7180 7.7180 16.9229 16.9229 17.9035 17.9035 k = 0.4275 0.2468-0.1753 ( 1157 PWs) bands (ev): -11.7082 -11.7082 -11.3773 -11.3773 -0.2268 -0.2268 1.1295 1.1295 1.4733 1.4733 2.3247 2.3247 3.3907 3.3907 3.9971 3.9971 4.2632 4.2632 4.3901 4.3901 4.8459 4.8459 7.4107 7.4107 7.7227 7.7227 16.9466 16.9466 17.8715 17.8715 k = 0.4348 0.2510-0.1783 ( 1152 PWs) bands (ev): -11.6831 -11.6831 -11.3850 -11.3850 -0.2603 -0.2603 1.1384 1.1384 1.4738 1.4738 2.3339 2.3339 3.4079 3.4079 3.9958 3.9958 4.2515 4.2515 4.3639 4.3639 4.8360 4.8360 7.4188 7.4188 7.7270 7.7270 16.9676 16.9676 17.8422 17.8422 k = 0.4420 0.2551-0.1813 ( 1156 PWs) bands (ev): -11.6592 -11.6592 -11.3933 -11.3933 -0.2907 -0.2907 1.1469 1.1469 1.4740 1.4740 2.3410 2.3410 3.4244 3.4244 3.9976 3.9976 4.2388 4.2388 4.3393 4.3393 4.8267 4.8267 7.4260 7.4260 7.7309 7.7309 16.9859 16.9859 17.8156 17.8156 k = 0.4493 0.2593-0.1843 ( 1153 PWs) bands (ev): -11.6364 -11.6364 -11.4021 -11.4021 -0.3177 -0.3177 1.1550 1.1550 1.4743 1.4743 2.3464 2.3464 3.4402 3.4402 4.0022 4.0022 4.2256 4.2256 4.3164 4.3164 4.8185 4.8185 7.4324 7.4324 7.7344 7.7344 17.0018 17.0018 17.7919 17.7919 k = 0.4565 0.2635-0.1872 ( 1153 PWs) bands (ev): -11.6149 -11.6149 -11.4114 -11.4114 -0.3414 -0.3414 1.1623 1.1623 1.4744 1.4744 2.3501 2.3501 3.4549 3.4549 4.0091 4.0091 4.2118 4.2118 4.2957 4.2957 4.8110 4.8110 7.4381 7.4381 7.7375 7.7375 17.0153 17.0153 17.7711 17.7711 k = 0.4638 0.2677-0.1902 ( 1155 PWs) bands (ev): -11.5948 -11.5948 -11.4212 -11.4212 -0.3615 -0.3615 1.1688 1.1688 1.4745 1.4745 2.3527 2.3527 3.4681 3.4681 4.0179 4.0179 4.1978 4.1978 4.2773 4.2773 4.8045 4.8045 7.4428 7.4428 7.7401 7.7401 17.0265 17.0265 17.7534 17.7534 k = 0.4710 0.2719-0.1932 ( 1155 PWs) bands (ev): -11.5763 -11.5763 -11.4312 -11.4312 -0.3781 -0.3781 1.1743 1.1743 1.4746 1.4746 2.3543 2.3543 3.4796 3.4796 4.0280 4.0280 4.1837 4.1837 4.2618 4.2618 4.7992 4.7992 7.4467 7.4467 7.7423 7.7423 17.0355 17.0355 17.7388 17.7388 k = 0.4783 0.2761-0.1961 ( 1159 PWs) bands (ev): -11.5596 -11.5596 -11.4411 -11.4411 -0.3910 -0.3910 1.1788 1.1788 1.4746 1.4746 2.3553 2.3553 3.4889 3.4889 4.0386 4.0386 4.1702 4.1702 4.2492 4.2492 4.7949 4.7949 7.4497 7.4497 7.7439 7.7439 17.0425 17.0425 17.7273 17.7273 k = 0.4855 0.2802-0.1991 ( 1157 PWs) bands (ev): -11.5456 -11.5456 -11.4504 -11.4504 -0.4003 -0.4003 1.1820 1.1820 1.4747 1.4747 2.3558 2.3558 3.4959 3.4959 4.0487 4.0487 4.1583 4.1583 4.2400 4.2400 4.7919 4.7919 7.4519 7.4519 7.7452 7.7452 17.0474 17.0474 17.7191 17.7191 k = 0.4928 0.2844-0.2021 ( 1157 PWs) bands (ev): -11.5356 -11.5356 -11.4575 -11.4575 -0.4059 -0.4059 1.1840 1.1840 1.4747 1.4747 2.3560 2.3560 3.5001 3.5001 4.0563 4.0563 4.1496 4.1496 4.2344 4.2344 4.7901 4.7901 7.4533 7.4533 7.7459 7.7459 17.0503 17.0503 17.7142 17.7142 k = 0.5000 0.2886-0.2051 ( 1158 PWs) bands (ev): -11.5318 -11.5318 -11.4603 -11.4603 -0.4077 -0.4077 1.1847 1.1847 1.4747 1.4747 2.3561 2.3561 3.5016 3.5016 4.0593 4.0593 4.1463 4.1463 4.2326 4.2326 4.7894 4.7894 7.4537 7.4537 7.7461 7.7461 17.0513 17.0513 17.7126 17.7126 k = 0.5000 0.2886-0.2051 ( 1158 PWs) bands (ev): -11.5318 -11.5318 -11.4603 -11.4603 -0.4077 -0.4077 1.1847 1.1847 1.4747 1.4747 2.3561 2.3561 3.5016 3.5016 4.0593 4.0593 4.1463 4.1463 4.2326 4.2326 4.7894 4.7894 7.4537 7.4537 7.7461 7.7461 17.0513 17.0513 17.7126 17.7126 k = 0.5025 0.2900-0.1969 ( 1155 PWs) bands (ev): -11.5316 -11.5316 -11.4606 -11.4606 -0.4072 -0.4072 1.1845 1.1845 1.4746 1.4746 2.3561 2.3561 3.5016 3.5016 4.0594 4.0594 4.1459 4.1459 4.2329 4.2329 4.7899 4.7899 7.4525 7.4525 7.7459 7.7459 17.0534 17.0534 17.7134 17.7134 k = 0.5050 0.2915-0.1888 ( 1155 PWs) bands (ev): -11.5312 -11.5312 -11.4615 -11.4615 -0.4055 -0.4055 1.1841 1.1841 1.4743 1.4743 2.3562 2.3562 3.5017 3.5017 4.0598 4.0598 4.1444 4.1444 4.2337 4.2337 4.7914 4.7914 7.4491 7.4491 7.7452 7.7452 17.0598 17.0598 17.7158 17.7158 k = 0.5075 0.2929-0.1806 ( 1151 PWs) bands (ev): -11.5305 -11.5305 -11.4629 -11.4629 -0.4028 -0.4028 1.1834 1.1834 1.4738 1.4738 2.3564 2.3564 3.5019 3.5019 4.0605 4.0605 4.1421 4.1421 4.2350 4.2350 4.7938 4.7938 7.4435 7.4435 7.7440 7.7440 17.0705 17.0705 17.7198 17.7198 k = 0.5100 0.2944-0.1725 ( 1152 PWs) bands (ev): -11.5295 -11.5295 -11.4648 -11.4648 -0.3989 -0.3989 1.1824 1.1824 1.4732 1.4732 2.3565 2.3565 3.5022 3.5022 4.0612 4.0612 4.1390 4.1390 4.2368 4.2368 4.7971 4.7971 7.4355 7.4355 7.7423 7.7423 17.0853 17.0853 17.7254 17.7254 k = 0.5125 0.2958-0.1643 ( 1150 PWs) bands (ev): -11.5284 -11.5284 -11.4672 -11.4672 -0.3940 -0.3940 1.1812 1.1812 1.4723 1.4723 2.3566 2.3566 3.5026 3.5026 4.0621 4.0621 4.1353 4.1353 4.2392 4.2392 4.8012 4.8012 7.4255 7.4255 7.7401 7.7401 17.1041 17.1041 17.7325 17.7325 k = 0.5150 0.2973-0.1562 ( 1147 PWs) bands (ev): -11.5270 -11.5270 -11.4701 -11.4701 -0.3880 -0.3880 1.1798 1.1798 1.4712 1.4712 2.3565 2.3565 3.5030 3.5030 4.0630 4.0630 4.1312 4.1312 4.2421 4.2421 4.8062 4.8062 7.4134 7.4134 7.7375 7.7375 17.1269 17.1269 17.7411 17.7411 k = 0.5175 0.2987-0.1480 ( 1147 PWs) bands (ev): -11.5256 -11.5256 -11.4733 -11.4733 -0.3810 -0.3810 1.1782 1.1782 1.4700 1.4700 2.3563 2.3563 3.5034 3.5034 4.0635 4.0635 4.1270 4.1270 4.2455 4.2455 4.8119 4.8119 7.3993 7.3993 7.7344 7.7344 17.1534 17.1534 17.7512 17.7512 k = 0.5201 0.3002-0.1399 ( 1149 PWs) bands (ev): -11.5243 -11.5243 -11.4767 -11.4767 -0.3729 -0.3729 1.1765 1.1765 1.4685 1.4685 2.3559 2.3559 3.5038 3.5038 4.0633 4.0633 4.1230 4.1230 4.2493 4.2493 4.8184 4.8184 7.3834 7.3834 7.7309 7.7309 17.1835 17.1835 17.7627 17.7627 k = 0.5226 0.3016-0.1317 ( 1147 PWs) bands (ev): -11.5234 -11.5234 -11.4800 -11.4800 -0.3638 -0.3638 1.1746 1.1746 1.4670 1.4670 2.3552 2.3552 3.5042 3.5042 4.0622 4.0622 4.1200 4.1200 4.2536 4.2536 4.8255 4.8255 7.3658 7.3658 7.7270 7.7270 17.2169 17.2169 17.7756 17.7756 k = 0.5251 0.3031-0.1236 ( 1141 PWs) bands (ev): -11.5231 -11.5231 -11.4829 -11.4829 -0.3537 -0.3537 1.1727 1.1727 1.4653 1.4653 2.3541 2.3541 3.5046 3.5046 4.0594 4.0594 4.1183 4.1183 4.2584 4.2584 4.8332 4.8332 7.3467 7.3467 7.7228 7.7228 17.2533 17.2533 17.7899 17.7899 k = 0.5276 0.3045-0.1154 ( 1141 PWs) bands (ev): -11.5239 -11.5239 -11.4848 -11.4848 -0.3427 -0.3427 1.1708 1.1708 1.4635 1.4635 2.3525 2.3525 3.5050 3.5050 4.0548 4.0548 4.1183 4.1183 4.2637 4.2637 4.8415 4.8415 7.3261 7.3261 7.7182 7.7182 17.2924 17.2924 17.8057 17.8057 k = 0.5301 0.3060-0.1073 ( 1141 PWs) bands (ev): -11.5264 -11.5264 -11.4854 -11.4854 -0.3307 -0.3307 1.1690 1.1690 1.4615 1.4615 2.3505 2.3505 3.5053 3.5053 4.0485 4.0485 4.1200 4.1200 4.2694 4.2694 4.8503 4.8503 7.3043 7.3043 7.7132 7.7132 17.3336 17.3336 17.8230 17.8230 k = 0.5326 0.3074-0.0991 ( 1141 PWs) bands (ev): -11.5306 -11.5306 -11.4845 -11.4845 -0.3178 -0.3178 1.1671 1.1671 1.4594 1.4594 2.3478 2.3478 3.5054 3.5054 4.0406 4.0406 4.1232 4.1232 4.2756 4.2756 4.8594 4.8594 7.2815 7.2815 7.7079 7.7079 17.3765 17.3765 17.8420 17.8420 k = 0.5326 0.3074-0.0991 ( 1141 PWs) bands (ev): -11.5306 -11.5306 -11.4845 -11.4845 -0.3178 -0.3178 1.1671 1.1671 1.4594 1.4594 2.3478 2.3478 3.5054 3.5054 4.0406 4.0406 4.1232 4.1232 4.2756 4.2756 4.8594 4.8594 7.2815 7.2815 7.7079 7.7079 17.3765 17.3765 17.8420 17.8420 k = 0.5312 0.3066-0.0906 ( 1139 PWs) bands (ev): -11.5261 -11.5261 -11.4880 -11.4880 -0.3087 -0.3087 1.1752 1.1752 1.4562 1.4562 2.3327 2.3327 3.5145 3.5145 4.0284 4.0284 4.1264 4.1264 4.2733 4.2733 4.8631 4.8631 7.2657 7.2657 7.7022 7.7022 17.4158 17.4158 17.8663 17.8663 k = 0.5299 0.3058-0.0820 ( 1135 PWs) bands (ev): -11.5230 -11.5230 -11.4901 -11.4901 -0.2987 -0.2987 1.1841 1.1841 1.4529 1.4529 2.3158 2.3158 3.5240 3.5240 4.0161 4.0161 4.1297 4.1297 4.2709 4.2709 4.8666 4.8666 7.2497 7.2497 7.6963 7.6963 17.4558 17.4558 17.8927 17.8927 k = 0.5285 0.3051-0.0735 ( 1135 PWs) bands (ev): -11.5218 -11.5218 -11.4905 -11.4905 -0.2878 -0.2878 1.1938 1.1938 1.4494 1.4494 2.2972 2.2972 3.5337 3.5337 4.0038 4.0038 4.1329 4.1329 4.2685 4.2685 4.8699 4.8699 7.2336 7.2336 7.6900 7.6900 17.4963 17.4963 17.9211 17.9211 k = 0.5272 0.3043-0.0649 ( 1135 PWs) bands (ev): -11.5225 -11.5225 -11.4890 -11.4890 -0.2761 -0.2761 1.2044 1.2044 1.4458 1.4458 2.2768 2.2768 3.5437 3.5437 3.9918 3.9918 4.1360 4.1360 4.2662 4.2662 4.8730 4.8730 7.2176 7.2176 7.6835 7.6835 17.5369 17.5369 17.9513 17.9513 k = 0.5258 0.3035-0.0564 ( 1136 PWs) bands (ev): -11.5246 -11.5246 -11.4861 -11.4861 -0.2638 -0.2638 1.2158 1.2158 1.4422 1.4422 2.2549 2.2549 3.5538 3.5538 3.9801 3.9801 4.1388 4.1388 4.2639 4.2639 4.8758 4.8758 7.2017 7.2017 7.6768 7.6768 17.5776 17.5776 17.9830 17.9830 k = 0.5244 0.3027-0.0479 ( 1138 PWs) bands (ev): -11.5276 -11.5276 -11.4825 -11.4825 -0.2510 -0.2510 1.2280 1.2280 1.4385 1.4385 2.2315 2.2315 3.5641 3.5641 3.9689 3.9689 4.1414 4.1414 4.2617 4.2617 4.8783 4.8783 7.1861 7.1861 7.6700 7.6700 17.6179 17.6179 18.0161 18.0161 k = 0.5231 0.3019-0.0393 ( 1142 PWs) bands (ev): -11.5310 -11.5310 -11.4786 -11.4786 -0.2377 -0.2377 1.2411 1.2411 1.4348 1.4348 2.2066 2.2066 3.5743 3.5743 3.9581 3.9581 4.1439 4.1439 4.2595 4.2595 4.8805 4.8805 7.1708 7.1708 7.6631 7.6631 17.6576 17.6576 18.0503 18.0503 k = 0.5217 0.3011-0.0308 ( 1145 PWs) bands (ev): -11.5345 -11.5345 -11.4745 -11.4745 -0.2242 -0.2242 1.2550 1.2550 1.4311 1.4311 2.1805 2.1805 3.5846 3.5846 3.9478 3.9478 4.1461 4.1461 4.2573 4.2573 4.8825 4.8825 7.1559 7.1559 7.6562 7.6562 17.6967 17.6967 18.0853 18.0853 k = 0.5204 0.3004-0.0222 ( 1147 PWs) bands (ev): -11.5381 -11.5381 -11.4706 -11.4706 -0.2105 -0.2105 1.2697 1.2697 1.4275 1.4275 2.1533 2.1533 3.5947 3.5947 3.9381 3.9381 4.1482 4.1482 4.2553 4.2553 4.8842 4.8842 7.1415 7.1415 7.6494 7.6494 17.7347 17.7347 18.1207 18.1207 k = 0.5190 0.2996-0.0137 ( 1145 PWs) bands (ev): -11.5415 -11.5415 -11.4667 -11.4667 -0.1967 -0.1967 1.2853 1.2853 1.4241 1.4241 2.1251 2.1251 3.6046 3.6046 3.9290 3.9290 4.1501 4.1501 4.2533 4.2533 4.8857 4.8857 7.1277 7.1277 7.6428 7.6428 17.7714 17.7714 18.1563 18.1563 k = 0.5177 0.2988-0.0051 ( 1147 PWs) bands (ev): -11.5448 -11.5448 -11.4631 -11.4631 -0.1830 -0.1830 1.3016 1.3016 1.4208 1.4208 2.0960 2.0960 3.6143 3.6143 3.9206 3.9206 4.1518 4.1518 4.2514 4.2514 4.8869 4.8869 7.1145 7.1145 7.6362 7.6362 17.8068 17.8068 18.1917 18.1917 k = 0.5163 0.2980 0.0034 ( 1147 PWs) bands (ev): -11.5480 -11.5480 -11.4596 -11.4596 -0.1695 -0.1695 1.3186 1.3186 1.4177 1.4177 2.0662 2.0662 3.6236 3.6236 3.9128 3.9128 4.1533 4.1533 4.2496 4.2496 4.8878 4.8878 7.1020 7.1020 7.6299 7.6299 17.8405 17.8405 18.2265 18.2265 k = 0.5149 0.2972 0.0120 ( 1145 PWs) bands (ev): -11.5509 -11.5509 -11.4564 -11.4564 -0.1564 -0.1564 1.3363 1.3363 1.4148 1.4148 2.0360 2.0360 3.6325 3.6325 3.9056 3.9056 4.1547 4.1547 4.2478 4.2478 4.8885 4.8885 7.0903 7.0903 7.6239 7.6239 17.8724 17.8724 18.2603 18.2603 k = 0.5136 0.2964 0.0205 ( 1145 PWs) bands (ev): -11.5537 -11.5537 -11.4534 -11.4534 -0.1439 -0.1439 1.3545 1.3545 1.4123 1.4123 2.0055 2.0055 3.6409 3.6409 3.8991 3.8991 4.1560 4.1560 4.2461 4.2461 4.8891 4.8891 7.0795 7.0795 7.6183 7.6183 17.9023 17.9023 18.2928 18.2928 k = 0.5122 0.2957 0.0290 ( 1141 PWs) bands (ev): -11.5562 -11.5562 -11.4507 -11.4507 -0.1320 -0.1320 1.3729 1.3729 1.4105 1.4105 1.9750 1.9750 3.6487 3.6487 3.8932 3.8932 4.1570 4.1570 4.2447 4.2447 4.8896 4.8896 7.0696 7.0696 7.6131 7.6131 17.9299 17.9299 18.3236 18.3236 k = 0.5109 0.2949 0.0376 ( 1138 PWs) bands (ev): -11.5585 -11.5585 -11.4483 -11.4483 -0.1210 -0.1210 1.3898 1.3898 1.4108 1.4108 1.9448 1.9448 3.6559 3.6559 3.8880 3.8880 4.1579 4.1579 4.2433 4.2433 4.8899 4.8899 7.0606 7.0606 7.6083 7.6083 17.9553 17.9553 18.3522 18.3522 k = 0.5095 0.2941 0.0461 ( 1142 PWs) bands (ev): -11.5605 -11.5605 -11.4461 -11.4461 -0.1109 -0.1109 1.3986 1.3986 1.4197 1.4197 1.9150 1.9150 3.6625 3.6625 3.8834 3.8834 4.1587 4.1587 4.2420 4.2420 4.8899 4.8899 7.0526 7.0526 7.6038 7.6038 17.9780 17.9780 18.3784 18.3784 k = 0.5081 0.2933 0.0547 ( 1141 PWs) bands (ev): -11.5623 -11.5623 -11.4442 -11.4442 -0.1018 -0.1018 1.3993 1.3993 1.4370 1.4370 1.8863 1.8863 3.6683 3.6683 3.8794 3.8794 4.1593 4.1593 4.2409 4.2409 4.8900 4.8900 7.0455 7.0455 7.5999 7.5999 17.9981 17.9981 18.4019 18.4019 k = 0.5068 0.2925 0.0632 ( 1141 PWs) bands (ev): -11.5638 -11.5638 -11.4427 -11.4427 -0.0940 -0.0940 1.3984 1.3984 1.4557 1.4557 1.8592 1.8592 3.6733 3.6733 3.8761 3.8761 4.1598 4.1598 4.2399 4.2399 4.8900 4.8900 7.0395 7.0395 7.5966 7.5966 18.0154 18.0154 18.4222 18.4222 k = 0.5054 0.2917 0.0718 ( 1143 PWs) bands (ev): -11.5650 -11.5650 -11.4413 -11.4413 -0.0874 -0.0874 1.3974 1.3974 1.4739 1.4739 1.8342 1.8342 3.6774 3.6774 3.8734 3.8734 4.1602 4.1602 4.2391 4.2391 4.8900 4.8900 7.0346 7.0346 7.5938 7.5938 18.0297 18.0297 18.4392 18.4392 k = 0.5041 0.2910 0.0803 ( 1142 PWs) bands (ev): -11.5660 -11.5660 -11.4403 -11.4403 -0.0822 -0.0822 1.3965 1.3965 1.4904 1.4904 1.8124 1.8124 3.6807 3.6807 3.8713 3.8713 4.1605 4.1605 4.2385 4.2385 4.8899 4.8899 7.0308 7.0308 7.5916 7.5916 18.0410 18.0410 18.4527 18.4527 k = 0.5027 0.2902 0.0888 ( 1144 PWs) bands (ev): -11.5667 -11.5667 -11.4396 -11.4396 -0.0784 -0.0784 1.3958 1.3958 1.5038 1.5038 1.7952 1.7952 3.6830 3.6830 3.8698 3.8698 4.1607 4.1607 4.2380 4.2380 4.8899 4.8899 7.0280 7.0280 7.5900 7.5900 18.0491 18.0491 18.4625 18.4625 k = 0.5014 0.2894 0.0974 ( 1144 PWs) bands (ev): -11.5671 -11.5671 -11.4392 -11.4392 -0.0761 -0.0761 1.3953 1.3953 1.5128 1.5128 1.7839 1.7839 3.6845 3.6845 3.8689 3.8689 4.1608 4.1608 4.2377 4.2377 4.8898 4.8898 7.0263 7.0263 7.5890 7.5890 18.0540 18.0540 18.4684 18.4684 k = 0.5000 0.2886 0.1059 ( 1144 PWs) bands (ev): -11.5673 -11.5673 -11.4390 -11.4390 -0.0754 -0.0754 1.3952 1.3952 1.5160 1.5160 1.7799 1.7799 3.6849 3.6849 3.8687 3.8687 4.1608 4.1608 4.2376 4.2376 4.8898 4.8898 7.0258 7.0258 7.5887 7.5887 18.0556 18.0556 18.4704 18.4704 k = 0.5000 0.2886 0.1059 ( 1144 PWs) bands (ev): -11.5673 -11.5673 -11.4390 -11.4390 -0.0754 -0.0754 1.3952 1.3952 1.5160 1.5160 1.7799 1.7799 3.6849 3.6849 3.8687 3.8687 4.1608 4.1608 4.2376 4.2376 4.8898 4.8898 7.0258 7.0258 7.5887 7.5887 18.0556 18.0556 18.4704 18.4704 k = 0.5045 0.2808 0.1059 ( 1144 PWs) bands (ev): -11.5670 -11.5670 -11.4389 -11.4389 -0.0743 -0.0743 1.3833 1.3833 1.5284 1.5284 1.7803 1.7803 3.6781 3.6781 3.8651 3.8651 4.1642 4.1642 4.2409 4.2409 4.8910 4.8910 7.0260 7.0260 7.5874 7.5874 18.0582 18.0582 18.4720 18.4720 k = 0.5090 0.2731 0.1059 ( 1142 PWs) bands (ev): -11.5662 -11.5662 -11.4387 -11.4387 -0.0712 -0.0712 1.3561 1.3561 1.5572 1.5572 1.7815 1.7815 3.6582 3.6582 3.8548 3.8548 4.1735 4.1735 4.2505 4.2505 4.8946 4.8946 7.0266 7.0266 7.5834 7.5834 18.0660 18.0660 18.4769 18.4769 k = 0.5134 0.2653 0.1059 ( 1140 PWs) bands (ev): -11.5649 -11.5649 -11.4383 -11.4383 -0.0661 -0.0661 1.3233 1.3233 1.5927 1.5927 1.7834 1.7834 3.6269 3.6269 3.8387 3.8387 4.1872 4.1872 4.2654 4.2654 4.9005 4.9005 7.0277 7.0277 7.5767 7.5767 18.0789 18.0789 18.4850 18.4850 k = 0.5179 0.2576 0.1059 ( 1136 PWs) bands (ev): -11.5632 -11.5632 -11.4377 -11.4377 -0.0588 -0.0588 1.2886 1.2886 1.6310 1.6310 1.7861 1.7861 3.5862 3.5862 3.8182 3.8182 4.2033 4.2033 4.2846 4.2846 4.9086 4.9086 7.0291 7.0291 7.5675 7.5675 18.0969 18.0969 18.4962 18.4962 k = 0.5224 0.2498 0.1059 ( 1136 PWs) bands (ev): -11.5609 -11.5609 -11.4370 -11.4370 -0.0496 -0.0496 1.2534 1.2534 1.6707 1.6707 1.7896 1.7896 3.5380 3.5380 3.7943 3.7943 4.2203 4.2203 4.3067 4.3067 4.9188 4.9188 7.0308 7.0308 7.5558 7.5558 18.1198 18.1198 18.5105 18.5105 k = 0.5269 0.2421 0.1059 ( 1134 PWs) bands (ev): -11.5581 -11.5581 -11.4361 -11.4361 -0.0383 -0.0383 1.2183 1.2183 1.7108 1.7108 1.7943 1.7943 3.4838 3.4838 3.7677 3.7677 4.2368 4.2368 4.3310 4.3310 4.9307 4.9307 7.0330 7.0330 7.5418 7.5418 18.1475 18.1475 18.5277 18.5277 k = 0.5313 0.2343 0.1059 ( 1136 PWs) bands (ev): -11.5549 -11.5549 -11.4351 -11.4351 -0.0250 -0.0250 1.1836 1.1836 1.7499 1.7499 1.8011 1.8011 3.4249 3.4249 3.7393 3.7393 4.2521 4.2521 4.3567 4.3567 4.9441 4.9441 7.0355 7.0355 7.5257 7.5257 18.1797 18.1797 18.5477 18.5477 k = 0.5358 0.2265 0.1059 ( 1136 PWs) bands (ev): -11.5512 -11.5512 -11.4339 -11.4339 -0.0097 -0.0097 1.1496 1.1496 1.7822 1.7822 1.8158 1.8158 3.3623 3.3623 3.7093 3.7093 4.2656 4.2656 4.3835 4.3835 4.9588 4.9588 7.0382 7.0382 7.5077 7.5077 18.2163 18.2163 18.5704 18.5704 k = 0.5403 0.2188 0.1059 ( 1136 PWs) bands (ev): -11.5471 -11.5471 -11.4326 -11.4326 0.0075 0.0075 1.1162 1.1162 1.7979 1.7979 1.8477 1.8477 3.2967 3.2967 3.6781 3.6781 4.2772 4.2772 4.4111 4.4111 4.9745 4.9745 7.0413 7.0413 7.4878 7.4878 18.2569 18.2569 18.5955 18.5955 k = 0.5448 0.2110 0.1059 ( 1136 PWs) bands (ev): -11.5426 -11.5426 -11.4311 -11.4311 0.0267 0.0267 1.0837 1.0837 1.8060 1.8060 1.8876 1.8876 3.2289 3.2289 3.6460 3.6460 4.2866 4.2866 4.4390 4.4390 4.9907 4.9907 7.0445 7.0445 7.4665 7.4665 18.3015 18.3015 18.6229 18.6229 k = 0.5493 0.2033 0.1059 ( 1134 PWs) bands (ev): -11.5377 -11.5377 -11.4295 -11.4295 0.0478 0.0478 1.0521 1.0521 1.8124 1.8124 1.9294 1.9294 3.1593 3.1593 3.6132 3.6132 4.2941 4.2941 4.4672 4.4672 5.0072 5.0072 7.0480 7.0480 7.4440 7.4440 18.3496 18.3496 18.6524 18.6524 k = 0.5537 0.1955 0.1059 ( 1136 PWs) bands (ev): -11.5324 -11.5324 -11.4278 -11.4278 0.0707 0.0707 1.0214 1.0214 1.8183 1.8183 1.9717 1.9717 3.0887 3.0887 3.5798 3.5798 4.2995 4.2995 4.4952 4.4952 5.0235 5.0235 7.0516 7.0516 7.4204 7.4204 18.4010 18.4010 18.6837 18.6837 k = 0.5582 0.1877 0.1059 ( 1138 PWs) bands (ev): -11.5269 -11.5269 -11.4259 -11.4259 0.0955 0.0955 0.9917 0.9917 1.8236 1.8236 2.0142 2.0142 3.0175 3.0175 3.5457 3.5457 4.3031 4.3031 4.5231 4.5231 5.0396 5.0396 7.0553 7.0553 7.3961 7.3961 18.4553 18.4553 18.7167 18.7167 k = 0.5627 0.1800 0.1059 ( 1138 PWs) bands (ev): -11.5210 -11.5210 -11.4240 -11.4240 0.1221 0.1221 0.9631 0.9631 1.8282 1.8282 2.0567 2.0567 2.9464 2.9464 3.5112 3.5112 4.3050 4.3050 4.5508 4.5508 5.0551 5.0551 7.0592 7.0592 7.3715 7.3715 18.5122 18.5122 18.7510 18.7510 k = 0.5672 0.1722 0.1059 ( 1136 PWs) bands (ev): -11.5149 -11.5149 -11.4219 -11.4219 0.1504 0.1504 0.9355 0.9355 1.8319 1.8319 2.0992 2.0992 2.8760 2.8760 3.4762 3.4762 4.3054 4.3054 4.5781 4.5781 5.0697 5.0697 7.0631 7.0631 7.3466 7.3466 18.5714 18.5714 18.7864 18.7864 k = 0.5716 0.1645 0.1059 ( 1136 PWs) bands (ev): -11.5086 -11.5086 -11.4197 -11.4197 0.1803 0.1803 0.9090 0.9090 1.8341 1.8341 2.1413 2.1413 2.8069 2.8069 3.4408 3.4408 4.3044 4.3044 4.6048 4.6048 5.0834 5.0834 7.0670 7.0670 7.3219 7.3219 18.6324 18.6324 18.8227 18.8227 k = 0.5761 0.1567 0.1059 ( 1132 PWs) bands (ev): -11.5021 -11.5021 -11.4175 -11.4175 0.2119 0.2119 0.8837 0.8837 1.8344 1.8344 2.1831 2.1831 2.7401 2.7401 3.4051 3.4051 4.3021 4.3021 4.6310 4.6310 5.0959 5.0959 7.0709 7.0709 7.2976 7.2976 18.6951 18.6951 18.8597 18.8597 k = 0.5806 0.1490 0.1059 ( 1130 PWs) bands (ev): -11.4954 -11.4954 -11.4151 -11.4151 0.2451 0.2451 0.8595 0.8595 1.8320 1.8320 2.2245 2.2245 2.6765 2.6765 3.3690 3.3690 4.2987 4.2987 4.6566 4.6566 5.1072 5.1072 7.0748 7.0748 7.2738 7.2738 18.7589 18.7589 18.8970 18.8970 k = 0.5851 0.1412 0.1059 ( 1128 PWs) bands (ev): -11.4887 -11.4887 -11.4127 -11.4127 0.2797 0.2797 0.8364 0.8364 1.8260 1.8260 2.2653 2.2653 2.6171 2.6171 3.3327 3.3327 4.2943 4.2943 4.6814 4.6814 5.1170 5.1170 7.0786 7.0786 7.2510 7.2510 18.8235 18.8235 18.9344 18.9344 k = 0.5896 0.1334 0.1059 ( 1128 PWs) bands (ev): -11.4819 -11.4819 -11.4102 -11.4102 0.3156 0.3156 0.8146 0.8146 1.8156 1.8156 2.3055 2.3055 2.5630 2.5630 3.2961 3.2961 4.2891 4.2891 4.7054 4.7054 5.1254 5.1254 7.0823 7.0823 7.2292 7.2292 18.8886 18.8886 18.9718 18.9718 k = 0.5940 0.1257 0.1059 ( 1128 PWs) bands (ev): -11.4752 -11.4752 -11.4077 -11.4077 0.3529 0.3529 0.7939 0.7939 1.7997 1.7997 2.3448 2.3448 2.5156 2.5156 3.2595 3.2595 4.2830 4.2830 4.7287 4.7287 5.1322 5.1322 7.0858 7.0858 7.2087 7.2087 18.9538 18.9538 19.0088 19.0088 k = 0.5985 0.1179 0.1059 ( 1128 PWs) bands (ev): -11.4685 -11.4685 -11.4051 -11.4051 0.3913 0.3913 0.7745 0.7745 1.7776 1.7776 2.3828 2.3828 2.4760 2.4760 3.2229 3.2229 4.2764 4.2764 4.7512 4.7512 5.1374 5.1374 7.0892 7.0892 7.1896 7.1896 19.0186 19.0186 19.0455 19.0455 k = 0.6030 0.1102 0.1059 ( 1126 PWs) bands (ev): -11.4619 -11.4619 -11.4025 -11.4025 0.4308 0.4308 0.7563 0.7563 1.7490 1.7490 2.4175 2.4175 2.4468 2.4468 3.1865 3.1865 4.2691 4.2691 4.7729 4.7729 5.1411 5.1411 7.0923 7.0923 7.1722 7.1722 19.0779 19.0779 19.0863 19.0863 k = 0.6075 0.1024 0.1059 ( 1128 PWs) bands (ev): -11.4554 -11.4554 -11.3999 -11.3999 0.4711 0.4711 0.7393 0.7393 1.7138 1.7138 2.4169 2.4169 2.4596 2.4596 3.1507 3.1507 4.2614 4.2614 4.7938 4.7938 5.1431 5.1431 7.0952 7.0952 7.1565 7.1565 19.1148 19.1148 19.1479 19.1479 k = 0.6119 0.0947 0.1059 ( 1132 PWs) bands (ev): -11.4492 -11.4492 -11.3973 -11.3973 0.5121 0.5121 0.7236 0.7236 1.6726 1.6726 2.4023 2.4023 2.4924 2.4924 3.1157 3.1157 4.2532 4.2532 4.8140 4.8140 5.1435 5.1435 7.0977 7.0977 7.1427 7.1427 19.1485 19.1485 19.2102 19.2102 k = 0.6164 0.0869 0.1059 ( 1134 PWs) bands (ev): -11.4432 -11.4432 -11.3947 -11.3947 0.5536 0.5536 0.7092 0.7092 1.6267 1.6267 2.3938 2.3938 2.5238 2.5238 3.0822 3.0822 4.2448 4.2448 4.8334 4.8334 5.1423 5.1423 7.0997 7.0997 7.1311 7.1311 19.1807 19.1807 19.2714 19.2714 k = 0.6209 0.0791 0.1059 ( 1136 PWs) bands (ev): -11.4376 -11.4376 -11.3921 -11.3921 0.5952 0.5952 0.6962 0.6962 1.5772 1.5772 2.3910 2.3910 2.5522 2.5522 3.0510 3.0510 4.2363 4.2363 4.8521 4.8521 5.1394 5.1394 7.1007 7.1007 7.1220 7.1220 19.2114 19.2114 19.3309 19.3309 k = 0.6254 0.0714 0.1059 ( 1138 PWs) bands (ev): -11.4324 -11.4324 -11.3895 -11.3895 0.6358 0.6358 0.6853 0.6853 1.5257 1.5257 2.3931 2.3931 2.5764 2.5764 3.0233 3.0233 4.2276 4.2276 4.8702 4.8702 5.1350 5.1350 7.0998 7.0998 7.1166 7.1166 19.2405 19.2405 19.3887 19.3887 k = 0.6299 0.0636 0.1059 ( 1136 PWs) bands (ev): -11.4276 -11.4276 -11.3869 -11.3869 0.6646 0.6646 0.6868 0.6868 1.4734 1.4734 2.3993 2.3993 2.5949 2.5949 3.0006 3.0006 4.2191 4.2191 4.8876 4.8876 5.1291 5.1291 7.0968 7.0968 7.1149 7.1149 19.2676 19.2676 19.4444 19.4444 k = 0.6343 0.0559 0.1059 ( 1136 PWs) bands (ev): -11.4233 -11.4233 -11.3844 -11.3844 0.6603 0.6603 0.7214 0.7214 1.4218 1.4218 2.4085 2.4085 2.6060 2.6060 2.9847 2.9847 4.2106 4.2106 4.9044 4.9044 5.1217 5.1217 7.0932 7.0932 7.1152 7.1152 19.2927 19.2927 19.4979 19.4979 k = 0.6388 0.0481 0.1059 ( 1136 PWs) bands (ev): -11.4195 -11.4195 -11.3820 -11.3820 0.6524 0.6524 0.7586 0.7586 1.3724 1.3724 2.4202 2.4202 2.6082 2.6082 2.9773 2.9773 4.2024 4.2024 4.9206 4.9206 5.1129 5.1129 7.0903 7.0903 7.1163 7.1163 19.3155 19.3155 19.5490 19.5490 k = 0.6433 0.0403 0.1059 ( 1136 PWs) bands (ev): -11.4164 -11.4164 -11.3796 -11.3796 0.6450 0.6450 0.7929 0.7929 1.3272 1.3272 2.4336 2.4336 2.6011 2.6011 2.9789 2.9789 4.1945 4.1945 4.9361 4.9361 5.1029 5.1029 7.0886 7.0886 7.1176 7.1176 19.3356 19.3356 19.5977 19.5977 k = 0.6478 0.0326 0.1059 ( 1136 PWs) bands (ev): -11.4139 -11.4139 -11.3773 -11.3773 0.6386 0.6386 0.8218 0.8218 1.2885 1.2885 2.4481 2.4481 2.5857 2.5857 2.9890 2.9890 4.1871 4.1871 4.9508 4.9508 5.0919 5.0919 7.0880 7.0880 7.1189 7.1189 19.3527 19.3527 19.6437 19.6437 k = 0.6523 0.0248 0.1059 ( 1134 PWs) bands (ev): -11.4121 -11.4121 -11.3751 -11.3751 0.6331 0.6331 0.8426 0.8426 1.2594 1.2594 2.4626 2.4626 2.5644 2.5644 3.0059 3.0059 4.1804 4.1804 4.9644 4.9644 5.0804 5.0804 7.0886 7.0886 7.1203 7.1203 19.3662 19.3662 19.6870 19.6870 k = 0.6567 0.0171 0.1059 ( 1138 PWs) bands (ev): -11.4112 -11.4112 -11.3731 -11.3731 0.6285 0.6285 0.8522 0.8522 1.2429 1.2429 2.4743 2.4743 2.5416 2.5416 3.0280 3.0280 4.1744 4.1744 4.9760 4.9760 5.0691 5.0691 7.0900 7.0900 7.1215 7.1215 19.3755 19.3755 19.7273 19.7273 k = 0.6612 0.0093 0.1059 ( 1132 PWs) bands (ev): -11.4110 -11.4110 -11.3711 -11.3711 0.6249 0.6249 0.8491 0.8491 1.2409 1.2409 2.4732 2.4732 2.5287 2.5287 3.0538 3.0538 4.1694 4.1694 4.9841 4.9841 5.0600 5.0600 7.0925 7.0925 7.1227 7.1227 19.3796 19.3796 19.7645 19.7645 k = 0.6657 0.0016 0.1059 ( 1132 PWs) bands (ev): -11.4118 -11.4118 -11.3693 -11.3693 0.6220 0.6220 0.8342 0.8342 1.2525 1.2525 2.4510 2.4510 2.5350 2.5350 3.0821 3.0821 4.1654 4.1654 4.9854 4.9854 5.0561 5.0561 7.0956 7.0956 7.1240 7.1240 19.3776 19.3776 19.7982 19.7982 k = 0.6702-0.0062 0.1059 ( 1136 PWs) bands (ev): -11.4134 -11.4134 -11.3677 -11.3677 0.6198 0.6198 0.8106 0.8106 1.2746 1.2746 2.4192 2.4192 2.5495 2.5495 3.1124 3.1124 4.1626 4.1626 4.9781 4.9781 5.0592 5.0592 7.0993 7.0993 7.1252 7.1252 19.3681 19.3681 19.8280 19.8280 k = 0.6746-0.0140 0.1059 ( 1136 PWs) bands (ev): -11.4161 -11.4161 -11.3662 -11.3662 0.6183 0.6183 0.7817 0.7817 1.3040 1.3040 2.3845 2.3845 2.5662 2.5662 3.1440 3.1440 4.1612 4.1612 4.9643 4.9643 5.0678 5.0678 7.1032 7.1032 7.1264 7.1264 19.3501 19.3501 19.8534 19.8534 k = 0.6791-0.0217 0.1059 ( 1140 PWs) bands (ev): -11.4198 -11.4198 -11.3648 -11.3648 0.6173 0.6173 0.7504 0.7504 1.3377 1.3377 2.3490 2.3490 2.5834 2.5834 3.1766 3.1766 4.1613 4.1613 4.9465 4.9465 5.0792 5.0792 7.1073 7.1073 7.1278 7.1278 19.3227 19.3227 19.8736 19.8736 k = 0.6836-0.0295 0.1059 ( 1136 PWs) bands (ev): -11.4245 -11.4245 -11.3637 -11.3637 0.6167 0.6167 0.7184 0.7184 1.3740 1.3740 2.3136 2.3136 2.6004 2.6004 3.2101 3.2101 4.1633 4.1633 4.9263 4.9263 5.0919 5.0919 7.1113 7.1113 7.1293 7.1293 19.2860 19.2860 19.8877 19.8877 k = 0.6881-0.0372 0.1059 ( 1138 PWs) bands (ev): -11.4304 -11.4304 -11.3627 -11.3627 0.6163 0.6163 0.6873 0.6873 1.4115 1.4115 2.2788 2.2788 2.6169 2.6169 3.2443 3.2443 4.1671 4.1671 4.9044 4.9044 5.1053 5.1053 7.1150 7.1150 7.1310 7.1310 19.2405 19.2405 19.8950 19.8950 k = 0.3119-0.5404 0.3110 ( 1138 PWs) bands (ev): -11.4304 -11.4304 -11.3627 -11.3627 0.6163 0.6163 0.6873 0.6873 1.4115 1.4115 2.2788 2.2788 2.6169 2.6169 3.2443 3.2443 4.1671 4.1671 4.9044 4.9044 5.1053 5.1053 7.1150 7.1150 7.1310 7.1310 19.2405 19.2405 19.8950 19.8950 k = 0.3075-0.5327 0.3110 ( 1136 PWs) bands (ev): -11.4374 -11.4374 -11.3618 -11.3618 0.6158 0.6158 0.6581 0.6581 1.4492 1.4492 2.2452 2.2452 2.6325 2.6325 3.2789 3.2789 4.1730 4.1730 4.8815 4.8815 5.1189 5.1189 7.1182 7.1182 7.1329 7.1329 19.1879 19.1879 19.8957 19.8957 k = 0.3030-0.5250 0.3110 ( 1138 PWs) bands (ev): -11.4455 -11.4455 -11.3612 -11.3612 0.6132 0.6132 0.6332 0.6332 1.4866 1.4866 2.2130 2.2130 2.6470 2.6470 3.3141 3.3141 4.1810 4.1810 4.8576 4.8576 5.1325 5.1325 7.1208 7.1208 7.1351 7.1351 19.1293 19.1293 19.8898 19.8898 k = 0.2986-0.5172 0.3110 ( 1136 PWs) bands (ev): -11.4549 -11.4549 -11.3608 -11.3608 0.5992 0.5992 0.6221 0.6221 1.5232 1.5232 2.1825 2.1825 2.6604 2.6604 3.3499 3.3499 4.1914 4.1914 4.8331 4.8331 5.1461 5.1461 7.1228 7.1228 7.1373 7.1373 19.0662 19.0662 19.8766 19.8766 k = 0.2941-0.5095 0.3110 ( 1134 PWs) bands (ev): -11.4654 -11.4654 -11.3606 -11.3606 0.5784 0.5784 0.6204 0.6204 1.5586 1.5586 2.1539 2.1539 2.6724 2.6724 3.3861 3.3861 4.2042 4.2042 4.8081 4.8081 5.1595 5.1595 7.1245 7.1245 7.1394 7.1394 18.9998 18.9998 19.8551 19.8551 k = 0.2896-0.5018 0.3110 ( 1134 PWs) bands (ev): -11.4772 -11.4772 -11.3606 -11.3606 0.5591 0.5591 0.6198 0.6198 1.5927 1.5927 2.1276 2.1276 2.6829 2.6829 3.4229 3.4229 4.2194 4.2194 4.7829 4.7829 5.1726 5.1726 7.1256 7.1256 7.1412 7.1412 18.9311 18.9311 19.8255 19.8255 k = 0.2852-0.4941 0.3110 ( 1134 PWs) bands (ev): -11.4902 -11.4902 -11.3608 -11.3608 0.5426 0.5426 0.6193 0.6193 1.6250 1.6250 2.1037 2.1037 2.6918 2.6918 3.4602 3.4602 4.2370 4.2370 4.7575 4.7575 5.1854 5.1854 7.1265 7.1265 7.1427 7.1427 18.8608 18.8608 19.7887 19.7887 k = 0.2807-0.4864 0.3110 ( 1140 PWs) bands (ev): -11.5044 -11.5044 -11.3613 -11.3613 0.5290 0.5290 0.6184 0.6184 1.6554 1.6554 2.0824 2.0824 2.6991 2.6991 3.4980 3.4980 4.2570 4.2570 4.7323 4.7323 5.1977 5.1977 7.1269 7.1269 7.1437 7.1437 18.7894 18.7894 19.7461 19.7461 k = 0.2763-0.4786 0.3110 ( 1140 PWs) bands (ev): -11.5199 -11.5199 -11.3619 -11.3619 0.5187 0.5187 0.6170 0.6170 1.6837 1.6837 2.0640 2.0640 2.7046 2.7046 3.5363 3.5363 4.2793 4.2793 4.7076 4.7076 5.2095 5.2095 7.1267 7.1267 7.1444 7.1444 18.7174 18.7174 19.6989 19.6989 k = 0.2718-0.4709 0.3110 ( 1136 PWs) bands (ev): -11.5367 -11.5367 -11.3628 -11.3628 0.5117 0.5117 0.6151 0.6151 1.7099 1.7099 2.0486 2.0486 2.7084 2.7084 3.5753 3.5753 4.3037 4.3037 4.6837 4.6837 5.2207 5.2207 7.1257 7.1257 7.1452 7.1452 18.6450 18.6450 19.6484 19.6484 k = 0.2674-0.4632 0.3110 ( 1134 PWs) bands (ev): -11.5546 -11.5546 -11.3640 -11.3640 0.5081 0.5081 0.6125 0.6125 1.7337 1.7337 2.0364 2.0364 2.7103 2.7103 3.6148 3.6148 4.3295 4.3295 4.6611 4.6611 5.2313 5.2313 7.1235 7.1235 7.1460 7.1460 18.5723 18.5723 19.5953 19.5953 k = 0.2629-0.4555 0.3110 ( 1136 PWs) bands (ev): -11.5738 -11.5738 -11.3654 -11.3654 0.5078 0.5078 0.6092 0.6092 1.7550 1.7550 2.0273 2.0273 2.7104 2.7104 3.6549 3.6549 4.3561 4.3561 4.6405 4.6405 5.2411 5.2411 7.1200 7.1200 7.1473 7.1473 18.4996 18.4996 19.5404 19.5404 k = 0.2585-0.4478 0.3110 ( 1136 PWs) bands (ev): -11.5942 -11.5942 -11.3670 -11.3670 0.5108 0.5108 0.6052 0.6052 1.7739 1.7739 2.0214 2.0214 2.7087 2.7087 3.6956 3.6956 4.3825 4.3825 4.6233 4.6233 5.2502 5.2502 7.1151 7.1151 7.1489 7.1489 18.4269 18.4269 19.4842 19.4842 k = 0.2540-0.4400 0.3110 ( 1136 PWs) bands (ev): -11.6157 -11.6157 -11.3689 -11.3689 0.5173 0.5173 0.6005 0.6005 1.7902 1.7902 2.0189 2.0189 2.7052 2.7052 3.7368 3.7368 4.4065 4.4065 4.6114 4.6114 5.2584 5.2584 7.1088 7.1088 7.1510 7.1510 18.3542 18.3542 19.4270 19.4270 k = 0.2495-0.4323 0.3110 ( 1134 PWs) bands (ev): -11.6384 -11.6384 -11.3710 -11.3710 0.5270 0.5270 0.5952 0.5952 1.8039 1.8039 2.0197 2.0197 2.6999 2.6999 3.7786 3.7786 4.4249 4.4249 4.6079 4.6079 5.2656 5.2656 7.1013 7.1013 7.1534 7.1534 18.2815 18.2815 19.3692 19.3692 k = 0.2451-0.4246 0.3110 ( 1136 PWs) bands (ev): -11.6622 -11.6622 -11.3734 -11.3734 0.5399 0.5399 0.5894 0.5894 1.8151 1.8151 2.0236 2.0236 2.6930 2.6930 3.8210 3.8210 4.4343 4.4343 4.6162 4.6162 5.2719 5.2719 7.0923 7.0923 7.1563 7.1563 18.2090 18.2090 19.3109 19.3109 k = 0.2406-0.4169 0.3110 ( 1134 PWs) bands (ev): -11.6870 -11.6870 -11.3760 -11.3760 0.5557 0.5557 0.5835 0.5835 1.8239 1.8239 2.0307 2.0307 2.6844 2.6844 3.8638 3.8638 4.4344 4.4344 4.6366 4.6366 5.2772 5.2772 7.0822 7.0822 7.1595 7.1595 18.1364 18.1364 19.2522 19.2522 k = 0.2362-0.4092 0.3110 ( 1134 PWs) bands (ev): -11.7129 -11.7129 -11.3788 -11.3788 0.5700 0.5700 0.5818 0.5818 1.8302 1.8302 2.0409 2.0409 2.6743 2.6743 3.9071 3.9071 4.4276 4.4276 4.6665 4.6665 5.2812 5.2812 7.0709 7.0709 7.1631 7.1631 18.0639 18.0639 19.1932 19.1932 k = 0.2317-0.4014 0.3110 ( 1134 PWs) bands (ev): -11.7398 -11.7398 -11.3819 -11.3819 0.5670 0.5670 0.6002 0.6002 1.8341 1.8341 2.0539 2.0539 2.6627 2.6627 3.9508 3.9508 4.4170 4.4170 4.7026 4.7026 5.2842 5.2842 7.0585 7.0585 7.1671 7.1671 17.9913 17.9913 19.1339 19.1339 k = 0.2273-0.3937 0.3110 ( 1136 PWs) bands (ev): -11.7676 -11.7676 -11.3853 -11.3853 0.5601 0.5601 0.6254 0.6254 1.8357 1.8357 2.0698 2.0698 2.6497 2.6497 3.9948 3.9948 4.4047 4.4047 4.7427 4.7427 5.2860 5.2860 7.0453 7.0453 7.1714 7.1714 17.9186 17.9186 19.0744 19.0744 k = 0.2228-0.3860 0.3110 ( 1136 PWs) bands (ev): -11.7963 -11.7963 -11.3889 -11.3889 0.5529 0.5529 0.6537 0.6537 1.8352 1.8352 2.0882 2.0882 2.6354 2.6354 4.0390 4.0390 4.3921 4.3921 4.7854 4.7854 5.2866 5.2866 7.0311 7.0311 7.1762 7.1762 17.8459 17.8459 19.0145 19.0145 k = 0.2183-0.3783 0.3110 ( 1136 PWs) bands (ev): -11.8258 -11.8258 -11.3927 -11.3927 0.5457 0.5457 0.6848 0.6848 1.8325 1.8325 2.1092 2.1092 2.6199 2.6199 4.0833 4.0833 4.3800 4.3800 4.8296 4.8296 5.2860 5.2860 7.0163 7.0163 7.1814 7.1814 17.7729 17.7729 18.9543 18.9543 k = 0.2139-0.3706 0.3110 ( 1128 PWs) bands (ev): -11.8561 -11.8561 -11.3967 -11.3967 0.5387 0.5387 0.7186 0.7186 1.8280 1.8280 2.1325 2.1325 2.6036 2.6036 4.1275 4.1275 4.3689 4.3689 4.8749 4.8749 5.2842 5.2842 7.0009 7.0009 7.1871 7.1871 17.6998 17.6998 18.8937 18.8937 k = 0.2094-0.3628 0.3110 ( 1134 PWs) bands (ev): -11.8871 -11.8871 -11.4009 -11.4009 0.5321 0.5321 0.7548 0.7548 1.8215 1.8215 2.1579 2.1579 2.5863 2.5863 4.1711 4.1711 4.3589 4.3589 4.9206 4.9206 5.2812 5.2812 6.9849 6.9849 7.1931 7.1931 17.6264 17.6264 18.8325 18.8325 k = 0.2050-0.3551 0.3110 ( 1134 PWs) bands (ev): -11.9187 -11.9187 -11.4054 -11.4054 0.5260 0.5260 0.7931 0.7931 1.8133 1.8133 2.1853 2.1853 2.5685 2.5685 4.2136 4.2136 4.3510 4.3510 4.9663 4.9663 5.2770 5.2770 6.9689 6.9689 7.1997 7.1997 17.5527 17.5527 18.7708 18.7708 k = 0.2005-0.3474 0.3110 ( 1132 PWs) bands (ev): -11.9510 -11.9510 -11.4100 -11.4100 0.5205 0.5205 0.8334 0.8334 1.8035 1.8035 2.2145 2.2145 2.5504 2.5504 4.2534 4.2534 4.3467 4.3467 5.0117 5.0117 5.2720 5.2720 6.9527 6.9527 7.2067 7.2067 17.4787 17.4787 18.7085 18.7085 k = 0.1961-0.3397 0.3110 ( 1140 PWs) bands (ev): -11.9837 -11.9837 -11.4149 -11.4149 0.5158 0.5158 0.8754 0.8754 1.7923 1.7923 2.2451 2.2451 2.5323 2.5323 4.2855 4.2855 4.3505 4.3505 5.0562 5.0562 5.2661 5.2661 6.9367 6.9367 7.2142 7.2142 17.4042 17.4042 18.6455 18.6455 k = 0.1916-0.3320 0.3110 ( 1142 PWs) bands (ev): -12.0169 -12.0169 -11.4199 -11.4199 0.5119 0.5119 0.9188 0.9188 1.7797 1.7797 2.2770 2.2770 2.5147 2.5147 4.3012 4.3012 4.3710 4.3710 5.0990 5.0990 5.2603 5.2603 6.9211 6.9211 7.2222 7.2222 17.3294 17.3294 18.5816 18.5816 k = 0.1872-0.3242 0.3110 ( 1144 PWs) bands (ev): -12.0504 -12.0504 -11.4251 -11.4251 0.5090 0.5090 0.9632 0.9632 1.7659 1.7659 2.3097 2.3097 2.4984 2.4984 4.3041 4.3041 4.4041 4.4041 5.1386 5.1386 5.2559 5.2559 6.9062 6.9062 7.2308 7.2308 17.2542 17.2542 18.5169 18.5169 k = 0.1827-0.3165 0.3110 ( 1142 PWs) bands (ev): -12.0843 -12.0843 -11.4305 -11.4305 0.5071 0.5071 1.0082 1.0082 1.7511 1.7511 2.3422 2.3422 2.4845 2.4845 4.3034 4.3034 4.4406 4.4406 5.1708 5.1708 5.2571 5.2571 6.8922 6.8922 7.2399 7.2399 17.1785 17.1785 18.4513 18.4513 k = 0.1782-0.3088 0.3110 ( 1140 PWs) bands (ev): -12.1184 -12.1184 -11.4360 -11.4360 0.5064 0.5064 1.0533 1.0533 1.7353 1.7353 2.3726 2.3726 2.4754 2.4754 4.3020 4.3020 4.4767 4.4767 5.1880 5.1880 5.2716 5.2716 6.8794 6.8794 7.2494 7.2494 17.1025 17.1025 18.3847 18.3847 k = 0.1738-0.3011 0.3110 ( 1140 PWs) bands (ev): -12.1526 -12.1526 -11.4416 -11.4416 0.5068 0.5068 1.0980 1.0980 1.7187 1.7187 2.3954 2.3954 2.4769 2.4769 4.3008 4.3008 4.5109 4.5109 5.1895 5.1895 5.2999 5.2999 6.8679 6.8679 7.2595 7.2595 17.0260 17.0260 18.3171 18.3171 k = 0.1693-0.2934 0.3110 ( 1140 PWs) bands (ev): -12.1870 -12.1870 -11.4474 -11.4474 0.5085 0.5085 1.1417 1.1417 1.7014 1.7014 2.4051 2.4051 2.4950 2.4950 4.3003 4.3003 4.5424 4.5424 5.1837 5.1837 5.3341 5.3341 6.8582 6.8582 7.2702 7.2702 16.9491 16.9491 18.2485 18.2485 k = 0.1649-0.2856 0.3110 ( 1140 PWs) bands (ev): -12.2214 -12.2214 -11.4533 -11.4533 0.5114 0.5114 1.1836 1.1836 1.6834 1.6834 2.4062 2.4062 2.5259 2.5259 4.3005 4.3005 4.5702 4.5702 5.1755 5.1755 5.3696 5.3696 6.8505 6.8505 7.2813 7.2813 16.8718 16.8718 18.1788 18.1788 k = 0.1604-0.2779 0.3110 ( 1142 PWs) bands (ev): -12.2557 -12.2557 -11.4592 -11.4592 0.5156 0.5156 1.2232 1.2232 1.6648 1.6648 2.4062 2.4062 2.5625 2.5625 4.3013 4.3013 4.5936 4.5936 5.1670 5.1670 5.4045 5.4045 6.8450 6.8450 7.2930 7.2930 16.7941 16.7941 18.1080 18.1080 k = 0.1560-0.2702 0.3110 ( 1140 PWs) bands (ev): -12.2900 -12.2900 -11.4653 -11.4653 0.5211 0.5211 1.2596 1.2596 1.6458 1.6458 2.4088 2.4088 2.6020 2.6020 4.3029 4.3029 4.6118 4.6118 5.1595 5.1595 5.4382 5.4382 6.8421 6.8421 7.3051 7.3051 16.7161 16.7161 18.0362 18.0362 k = 0.1515-0.2625 0.3110 ( 1140 PWs) bands (ev): -12.3241 -12.3241 -11.4714 -11.4714 0.5279 0.5279 1.2920 1.2920 1.6265 1.6265 2.4159 2.4159 2.6429 2.6429 4.3051 4.3051 4.6240 4.6240 5.1534 5.1534 5.4703 5.4703 6.8421 6.8421 7.3177 7.3177 16.6379 16.6379 17.9634 17.9634 k = 0.1471-0.2548 0.3110 ( 1140 PWs) bands (ev): -12.3579 -12.3579 -11.4776 -11.4776 0.5361 0.5361 1.3198 1.3198 1.6068 1.6068 2.4286 2.4286 2.6848 2.6848 4.3080 4.3080 4.6297 4.6297 5.1494 5.1494 5.5006 5.5006 6.8451 6.8451 7.3307 7.3307 16.5595 16.5595 17.8896 17.8896 k = 0.1426-0.2470 0.3110 ( 1138 PWs) bands (ev): -12.3915 -12.3915 -11.4838 -11.4838 0.5456 0.5456 1.3426 1.3426 1.5869 1.5869 2.4475 2.4475 2.7275 2.7275 4.3115 4.3115 4.6288 4.6288 5.1476 5.1476 5.5289 5.5289 6.8514 6.8514 7.3441 7.3441 16.4810 16.4810 17.8149 17.8149 k = 0.1381-0.2393 0.3110 ( 1138 PWs) bands (ev): -12.4247 -12.4247 -11.4901 -11.4901 0.5565 0.5565 1.3602 1.3602 1.5666 1.5666 2.4730 2.4730 2.7707 2.7707 4.3156 4.3156 4.6211 4.6211 5.1478 5.1478 5.5552 5.5552 6.8611 6.8611 7.3579 7.3579 16.4024 16.4024 17.7394 17.7394 k = 0.1337-0.2316 0.3110 ( 1136 PWs) bands (ev): -12.4574 -12.4574 -11.4963 -11.4963 0.5687 0.5687 1.3725 1.3725 1.5462 1.5462 2.5051 2.5051 2.8142 2.8142 4.3203 4.3203 4.6072 4.6072 5.1497 5.1497 5.5793 5.5793 6.8744 6.8744 7.3719 7.3719 16.3239 16.3239 17.6631 17.6631 k = 0.1292-0.2239 0.3110 ( 1138 PWs) bands (ev): -12.4897 -12.4897 -11.5026 -11.5026 0.5821 0.5821 1.3798 1.3798 1.5255 1.5255 2.5435 2.5435 2.8580 2.8580 4.3255 4.3255 4.5875 4.5875 5.1526 5.1526 5.6012 5.6012 6.8911 6.8911 7.3862 7.3862 16.2456 16.2456 17.5862 17.5862 k = 0.1248-0.2162 0.3110 ( 1136 PWs) bands (ev): -12.5214 -12.5214 -11.5088 -11.5088 0.5968 0.5968 1.3826 1.3826 1.5045 1.5045 2.5878 2.5878 2.9019 2.9019 4.3313 4.3313 4.5629 4.5629 5.1558 5.1558 5.6209 5.6209 6.9116 6.9116 7.4007 7.4007 16.1676 16.1676 17.5089 17.5089 k = 0.1203-0.2084 0.3110 ( 1138 PWs) bands (ev): -12.5526 -12.5526 -11.5149 -11.5149 0.6126 0.6126 1.3814 1.3814 1.4834 1.4834 2.6373 2.6373 2.9459 2.9459 4.3377 4.3377 4.5339 4.5339 5.1588 5.1588 5.6382 5.6382 6.9355 6.9355 7.4153 7.4153 16.0900 16.0900 17.4312 17.4312 k = 0.1159-0.2007 0.3110 ( 1140 PWs) bands (ev): -12.5830 -12.5830 -11.5211 -11.5211 0.6297 0.6297 1.3769 1.3769 1.4620 1.4620 2.6913 2.6913 2.9897 2.9897 4.3446 4.3446 4.5014 4.5014 5.1611 5.1611 5.6532 5.6532 6.9628 6.9628 7.4299 7.4299 16.0129 16.0129 17.3532 17.3532 k = 0.1114-0.1930 0.3110 ( 1138 PWs) bands (ev): -12.6128 -12.6128 -11.5271 -11.5271 0.6478 0.6478 1.3696 1.3696 1.4406 1.4406 2.7492 2.7492 3.0336 3.0336 4.3521 4.3521 4.4660 4.4660 5.1624 5.1624 5.6659 5.6659 6.9933 6.9933 7.4446 7.4446 15.9366 15.9366 17.2753 17.2753 k = 0.1069-0.1853 0.3110 ( 1138 PWs) bands (ev): -12.6418 -12.6418 -11.5331 -11.5331 0.6670 0.6670 1.3602 1.3602 1.4192 1.4192 2.8100 2.8100 3.0772 3.0772 4.3598 4.3598 4.4286 4.4286 5.1622 5.1622 5.6762 5.6762 7.0269 7.0269 7.4592 7.4592 15.8611 15.8611 17.1975 17.1975 k = 0.1025-0.1776 0.3110 ( 1134 PWs) bands (ev): -12.6700 -12.6700 -11.5389 -11.5389 0.6871 0.6871 1.3489 1.3489 1.3981 1.3981 2.8732 2.8732 3.1205 3.1205 4.3653 4.3653 4.3922 4.3922 5.1605 5.1605 5.6841 5.6841 7.0630 7.0630 7.4738 7.4738 15.7867 15.7867 17.1201 17.1201 k = 0.0980-0.1698 0.3110 ( 1134 PWs) bands (ev): -12.6974 -12.6974 -11.5447 -11.5447 0.7080 0.7080 1.3361 1.3361 1.3775 1.3775 2.9379 2.9379 3.1634 3.1634 4.3420 4.3420 4.3839 4.3839 5.1572 5.1572 5.6897 5.6897 7.1015 7.1015 7.4880 7.4880 15.7134 15.7134 17.0433 17.0433 k = 0.0936-0.1621 0.3110 ( 1134 PWs) bands (ev): -12.7238 -12.7238 -11.5503 -11.5503 0.7297 0.7297 1.3218 1.3218 1.3578 1.3578 3.0035 3.0035 3.2059 3.2059 4.3009 4.3009 4.3932 4.3932 5.1522 5.1522 5.6930 5.6930 7.1419 7.1419 7.5020 7.5020 15.6415 15.6415 16.9673 16.9673 k = 0.0891-0.1544 0.3110 ( 1134 PWs) bands (ev): -12.7493 -12.7493 -11.5557 -11.5557 0.7521 0.7521 1.3060 1.3060 1.3393 1.3393 3.0694 3.0694 3.2477 3.2477 4.2577 4.2577 4.4048 4.4048 5.1457 5.1457 5.6939 5.6939 7.1840 7.1840 7.5157 7.5157 15.5712 15.5712 16.8923 16.8923 k = 0.0847-0.1467 0.3110 ( 1134 PWs) bands (ev): -12.7738 -12.7738 -11.5610 -11.5610 0.7750 0.7750 1.2888 1.2888 1.3224 1.3224 3.1351 3.1351 3.2889 3.2889 4.2137 4.2137 4.4179 4.4179 5.1377 5.1377 5.6925 5.6925 7.2273 7.2273 7.5291 7.5291 15.5026 15.5026 16.8185 16.8185 k = 0.0802-0.1390 0.3110 ( 1138 PWs) bands (ev): -12.7973 -12.7973 -11.5661 -11.5661 0.7983 0.7983 1.2707 1.2707 1.3070 1.3070 3.1999 3.1999 3.3293 3.3293 4.1695 4.1695 4.4324 4.4324 5.1283 5.1283 5.6887 5.6887 7.2714 7.2714 7.5420 7.5420 15.4359 15.4359 16.7463 16.7463 k = 0.0758-0.1312 0.3110 ( 1140 PWs) bands (ev): -12.8198 -12.8198 -11.5710 -11.5710 0.8218 0.8218 1.2520 1.2520 1.2927 1.2927 3.2632 3.2632 3.3689 3.3689 4.1254 4.1254 4.4484 4.4484 5.1178 5.1178 5.6828 5.6828 7.3159 7.3159 7.5544 7.5544 15.3714 15.3714 16.6758 16.6758 k = 0.0713-0.1235 0.3110 ( 1138 PWs) bands (ev): -12.8411 -12.8411 -11.5757 -11.5757 0.8456 0.8456 1.2334 1.2334 1.2796 1.2796 3.3246 3.3246 3.4077 3.4077 4.0818 4.0818 4.4660 4.4660 5.1063 5.1063 5.6747 5.6747 7.3605 7.3605 7.5664 7.5664 15.3093 15.3093 16.6074 16.6074 k = 0.0668-0.1158 0.3110 ( 1138 PWs) bands (ev): -12.8613 -12.8613 -11.5802 -11.5802 0.8692 0.8692 1.2151 1.2151 1.2672 1.2672 3.3833 3.3833 3.4455 3.4455 4.0388 4.0388 4.4855 4.4855 5.0939 5.0939 5.6644 5.6644 7.4046 7.4046 7.5778 7.5778 15.2496 15.2496 16.5413 16.5413 k = 0.0624-0.1081 0.3110 ( 1138 PWs) bands (ev): -12.8804 -12.8804 -11.5845 -11.5845 0.8926 0.8926 1.1974 1.1974 1.2557 1.2557 3.4386 3.4386 3.4826 3.4826 3.9969 3.9969 4.5068 4.5068 5.0809 5.0809 5.6520 5.6520 7.4479 7.4479 7.5887 7.5887 15.1927 15.1927 16.4778 16.4778 k = 0.0579-0.1004 0.3110 ( 1140 PWs) bands (ev): -12.8982 -12.8982 -11.5885 -11.5885 0.9156 0.9156 1.1804 1.1804 1.2449 1.2449 3.4894 3.4894 3.5195 3.5195 3.9564 3.9564 4.5301 4.5301 5.0674 5.0674 5.6377 5.6377 7.4898 7.4898 7.5992 7.5992 15.1387 15.1387 16.4171 16.4171 k = 0.0535-0.0926 0.3110 ( 1142 PWs) bands (ev): -12.9149 -12.9149 -11.5923 -11.5923 0.9380 0.9380 1.1644 1.1644 1.2349 1.2349 3.5336 3.5336 3.5576 3.5576 3.9174 3.9174 4.5554 4.5554 5.0536 5.0536 5.6215 5.6215 7.5299 7.5299 7.6093 7.6093 15.0878 15.0878 16.3596 16.3596 k = 0.0490-0.0849 0.3110 ( 1140 PWs) bands (ev): -12.9303 -12.9303 -11.5958 -11.5958 0.9596 0.9596 1.1494 1.1494 1.2257 1.2257 3.5702 3.5702 3.5976 3.5976 3.8806 3.8806 4.5825 4.5825 5.0398 5.0398 5.6035 5.6035 7.5673 7.5673 7.6198 7.6198 15.0402 15.0402 16.3055 16.3055 k = 0.0446-0.0772 0.3110 ( 1140 PWs) bands (ev): -12.9444 -12.9444 -11.5990 -11.5990 0.9801 0.9801 1.1355 1.1355 1.2172 1.2172 3.6013 3.6013 3.6366 3.6366 3.8462 3.8462 4.6114 4.6114 5.0261 5.0261 5.5841 5.5841 7.5993 7.5993 7.6326 7.6326 14.9961 14.9961 16.2550 16.2550 k = 0.0401-0.0695 0.3110 ( 1140 PWs) bands (ev): -12.9573 -12.9573 -11.6019 -11.6019 0.9994 0.9994 1.1228 1.1228 1.2097 1.2097 3.6285 3.6285 3.6724 3.6724 3.8147 3.8147 4.6416 4.6416 5.0129 5.0129 5.5634 5.5634 7.6202 7.6202 7.6533 7.6533 14.9556 14.9556 16.2085 16.2085 k = 0.0356-0.0618 0.3110 ( 1140 PWs) bands (ev): -12.9688 -12.9688 -11.6046 -11.6046 1.0170 1.0170 1.1115 1.1115 1.2030 1.2030 3.6519 3.6519 3.7043 3.7043 3.7873 3.7873 4.6727 4.6727 5.0002 5.0002 5.5418 5.5418 7.6313 7.6313 7.6804 7.6804 14.9189 14.9189 16.1661 16.1661 k = 0.0312-0.0540 0.3110 ( 1138 PWs) bands (ev): -12.9791 -12.9791 -11.6070 -11.6070 1.0329 1.0329 1.1016 1.1016 1.1972 1.1972 3.6701 3.6701 3.7313 3.7313 3.7660 3.7660 4.7040 4.7040 4.9884 4.9884 5.5196 5.5196 7.6387 7.6387 7.7075 7.7075 14.8862 14.8862 16.1281 16.1281 k = 0.0267-0.0463 0.3110 ( 1138 PWs) bands (ev): -12.9880 -12.9880 -11.6090 -11.6090 1.0464 1.0464 1.0934 1.0934 1.1924 1.1924 3.6798 3.6798 3.7460 3.7460 3.7619 3.7619 4.7349 4.7349 4.9777 4.9777 5.4974 5.4974 7.6444 7.6444 7.7321 7.7321 14.8575 14.8575 16.0947 16.0947 k = 0.0223-0.0386 0.3110 ( 1138 PWs) bands (ev): -12.9955 -12.9955 -11.6108 -11.6108 1.0569 1.0569 1.0876 1.0876 1.1884 1.1884 3.6780 3.6780 3.7477 3.7477 3.7786 3.7786 4.7641 4.7641 4.9683 4.9683 5.4759 5.4759 7.6491 7.6491 7.7535 7.7535 14.8331 14.8331 16.0661 16.0661 k = 0.0178-0.0309 0.3110 ( 1138 PWs) bands (ev): -13.0017 -13.0017 -11.6122 -11.6122 1.0629 1.0629 1.0855 1.0855 1.1854 1.1854 3.6692 3.6692 3.7544 3.7544 3.7942 3.7942 4.7908 4.7908 4.9605 4.9605 5.4560 5.4560 7.6528 7.6528 7.7714 7.7714 14.8129 14.8129 16.0425 16.0425 k = 0.0134-0.0232 0.3110 ( 1140 PWs) bands (ev): -13.0066 -13.0066 -11.6134 -11.6134 1.0638 1.0638 1.0874 1.0874 1.1831 1.1831 3.6593 3.6593 3.7623 3.7623 3.8064 3.8064 4.8134 4.8134 4.9544 4.9544 5.4387 5.4387 7.6556 7.6556 7.7855 7.7855 14.7971 14.7971 16.0239 16.0239 k = 0.0089-0.0154 0.3110 ( 1138 PWs) bands (ev): -13.0100 -13.0100 -11.6142 -11.6142 1.0626 1.0626 1.0907 1.0907 1.1817 1.1817 3.6512 3.6512 3.7690 3.7690 3.8150 3.8150 4.8307 4.8307 4.9500 4.9500 5.4252 5.4252 7.6576 7.6576 7.7957 7.7957 14.7858 14.7858 16.0106 16.0106 k = 0.0045-0.0077 0.3110 ( 1136 PWs) bands (ev): -13.0121 -13.0121 -11.6147 -11.6147 1.0614 1.0614 1.0932 1.0932 1.1809 1.1809 3.6461 3.6461 3.7732 3.7732 3.8202 3.8202 4.8416 4.8416 4.9475 4.9475 5.4165 5.4165 7.6588 7.6588 7.8019 7.8019 14.7790 14.7790 16.0026 16.0026 k = 0.0000 0.0000 0.3110 ( 1136 PWs) bands (ev): -13.0128 -13.0128 -11.6148 -11.6148 1.0609 1.0609 1.0940 1.0940 1.1806 1.1806 3.6444 3.6444 3.7747 3.7747 3.8219 3.8219 4.8453 4.8453 4.9467 4.9467 5.4135 5.4135 7.6592 7.6592 7.8040 7.8040 14.7768 14.7768 15.9999 15.9999 k = 0.0000 0.0000 0.3110 ( 1136 PWs) bands (ev): -13.0128 -13.0128 -11.6148 -11.6148 1.0609 1.0609 1.0940 1.0940 1.1806 1.1806 3.6444 3.6444 3.7747 3.7747 3.8219 3.8219 4.8453 4.8453 4.9467 4.9467 5.4135 5.4135 7.6592 7.6592 7.8040 7.8040 14.7768 14.7768 15.9999 15.9999 k = 0.0077 0.0044 0.3110 ( 1137 PWs) bands (ev): -13.0121 -13.0121 -11.6147 -11.6147 1.0614 1.0614 1.0943 1.0943 1.1795 1.1795 3.6463 3.6463 3.7733 3.7733 3.8203 3.8203 4.8461 4.8461 4.9424 4.9424 5.4170 5.4170 7.6573 7.6573 7.8036 7.8036 14.7790 14.7790 16.0026 16.0026 k = 0.0153 0.0088 0.3110 ( 1134 PWs) bands (ev): -13.0101 -13.0101 -11.6141 -11.6141 1.0630 1.0630 1.0951 1.0951 1.1763 1.1763 3.6521 3.6521 3.7692 3.7692 3.8153 3.8153 4.8484 4.8484 4.9298 4.9298 5.4270 5.4270 7.6514 7.6514 7.8027 7.8027 14.7855 14.7855 16.0105 16.0105 k = 0.0230 0.0133 0.3110 ( 1135 PWs) bands (ev): -13.0067 -13.0067 -11.6133 -11.6133 1.0653 1.0653 1.0963 1.0963 1.1711 1.1711 3.6616 3.6616 3.7624 3.7624 3.8070 3.8070 4.8515 4.8515 4.9110 4.9110 5.4425 5.4425 7.6416 7.6416 7.8010 7.8010 14.7965 14.7965 16.0237 16.0237 k = 0.0306 0.0177 0.3110 ( 1137 PWs) bands (ev): -13.0020 -13.0020 -11.6121 -11.6121 1.0682 1.0682 1.0977 1.0977 1.1646 1.1646 3.6746 3.6746 3.7532 3.7532 3.7952 3.7952 4.8528 4.8528 4.8899 4.8899 5.4618 5.4618 7.6280 7.6280 7.7987 7.7987 14.8117 14.8117 16.0421 16.0421 k = 0.0383 0.0221 0.3110 ( 1139 PWs) bands (ev): -12.9959 -12.9959 -11.6106 -11.6106 1.0712 1.0712 1.0993 1.0993 1.1575 1.1575 3.6900 3.6900 3.7422 3.7422 3.7802 3.7802 4.8408 4.8408 4.8795 4.8795 5.4837 5.4837 7.6108 7.6108 7.7959 7.7959 14.8312 14.8312 16.0655 16.0655 k = 0.0460 0.0265 0.3110 ( 1140 PWs) bands (ev): -12.9885 -12.9885 -11.6088 -11.6088 1.0726 1.0726 1.1012 1.1012 1.1513 1.1513 3.7038 3.7038 3.7326 3.7326 3.7628 3.7628 4.8130 4.8130 4.8837 4.8837 5.5069 5.5069 7.5899 7.5899 7.7924 7.7924 14.8548 14.8548 16.0938 16.0938 k = 0.0536 0.0310 0.3110 ( 1138 PWs) bands (ev): -12.9798 -12.9798 -11.6067 -11.6067 1.0700 1.0700 1.1044 1.1044 1.1477 1.1477 3.7001 3.7001 3.7294 3.7294 3.7537 3.7537 4.7803 4.7803 4.8923 4.8923 5.5307 5.5307 7.5656 7.5656 7.7885 7.7885 14.8826 14.8826 16.1269 16.1269 k = 0.0613 0.0354 0.3110 ( 1138 PWs) bands (ev): -12.9698 -12.9698 -11.6042 -11.6042 1.0615 1.0615 1.1097 1.1097 1.1479 1.1479 3.6820 3.6820 3.7093 3.7093 3.7728 3.7728 4.7462 4.7462 4.9028 4.9028 5.5542 5.5542 7.5379 7.5379 7.7841 7.7841 14.9143 14.9143 16.1645 16.1645 k = 0.0690 0.0398 0.3110 ( 1141 PWs) bands (ev): -12.9585 -12.9585 -11.6014 -11.6014 1.0476 1.0476 1.1170 1.1170 1.1516 1.1516 3.6569 3.6569 3.6839 3.6839 3.8009 3.8009 4.7121 4.7121 4.9143 4.9143 5.5771 5.5771 7.5071 7.5071 7.7792 7.7792 14.9498 14.9498 16.2065 16.2065 k = 0.0766 0.0442 0.3110 ( 1139 PWs) bands (ev): -12.9459 -12.9459 -11.5984 -11.5984 1.0299 1.0299 1.1256 1.1256 1.1582 1.1582 3.6246 3.6246 3.6588 3.6588 3.8326 3.8326 4.6786 4.6786 4.9264 4.9264 5.5989 5.5989 7.4735 7.4735 7.7739 7.7739 14.9890 14.9890 16.2525 16.2525 k = 0.0843 0.0487 0.3110 ( 1139 PWs) bands (ev): -12.9321 -12.9321 -11.5950 -11.5950 1.0094 1.0094 1.1350 1.1350 1.1672 1.1672 3.5855 3.5855 3.6343 3.6343 3.8670 3.8670 4.6465 4.6465 4.9389 4.9389 5.6193 5.6193 7.4372 7.4372 7.7682 7.7682 15.0317 15.0317 16.3025 16.3025 k = 0.0919 0.0531 0.3110 ( 1138 PWs) bands (ev): -12.9170 -12.9170 -11.5914 -11.5914 0.9869 0.9869 1.1449 1.1449 1.1782 1.1782 3.5408 3.5408 3.6099 3.6099 3.9036 3.9036 4.6160 4.6160 4.9515 4.9515 5.6382 5.6382 7.3986 7.3986 7.7623 7.7623 15.0778 15.0778 16.3560 16.3560 k = 0.0996 0.0575 0.3110 ( 1138 PWs) bands (ev): -12.9007 -12.9007 -11.5875 -11.5875 0.9630 0.9630 1.1551 1.1551 1.1911 1.1911 3.4910 3.4910 3.5851 3.5851 3.9420 3.9420 4.5874 4.5874 4.9640 4.9640 5.6552 5.6552 7.3578 7.3578 7.7561 7.7561 15.1271 15.1271 16.4128 16.4128 k = 0.1073 0.0619 0.3110 ( 1138 PWs) bands (ev): -12.8832 -12.8832 -11.5833 -11.5833 0.9381 0.9381 1.1656 1.1656 1.2055 1.2055 3.4369 3.4369 3.5600 3.5600 3.9819 3.9819 4.5608 4.5608 4.9762 4.9762 5.6703 5.6703 7.3152 7.3152 7.7497 7.7497 15.1794 15.1794 16.4726 16.4726 k = 0.1149 0.0663 0.3110 ( 1136 PWs) bands (ev): -12.8645 -12.8645 -11.5789 -11.5789 0.9123 0.9123 1.1763 1.1763 1.2213 1.2213 3.3787 3.3787 3.5346 3.5346 4.0230 4.0230 4.5363 4.5363 4.9879 4.9879 5.6834 5.6834 7.2712 7.2712 7.7431 7.7431 15.2345 15.2345 16.5351 16.5351 k = 0.1226 0.0708 0.3110 ( 1135 PWs) bands (ev): -12.8447 -12.8447 -11.5743 -11.5743 0.8860 0.8860 1.1874 1.1874 1.2382 1.2382 3.3169 3.3169 3.5089 3.5089 4.0650 4.0650 4.5137 4.5137 4.9990 4.9990 5.6943 5.6943 7.2261 7.2261 7.7366 7.7366 15.2922 15.2922 16.5999 16.5999 k = 0.1303 0.0752 0.3110 ( 1133 PWs) bands (ev): -12.8238 -12.8238 -11.5694 -11.5694 0.8594 0.8594 1.1989 1.1989 1.2561 1.2561 3.2520 3.2520 3.4832 3.4832 4.1077 4.1077 4.4932 4.4932 5.0093 5.0093 5.7029 5.7029 7.1803 7.1803 7.7299 7.7299 15.3523 15.3523 16.6669 16.6669 k = 0.1379 0.0796 0.3110 ( 1133 PWs) bands (ev): -12.8018 -12.8018 -11.5643 -11.5643 0.8326 0.8326 1.2106 1.2106 1.2747 1.2747 3.1843 3.1843 3.4575 3.4575 4.1506 4.1506 4.4743 4.4743 5.0187 5.0187 5.7090 5.7090 7.1341 7.1341 7.7232 7.7232 15.4146 15.4146 16.7356 16.7356 k = 0.1456 0.0840 0.3110 ( 1133 PWs) bands (ev): -12.7788 -12.7788 -11.5591 -11.5591 0.8058 0.8058 1.2225 1.2225 1.2940 1.2940 3.1145 3.1145 3.4321 3.4321 4.1935 4.1935 4.4572 4.4572 5.0271 5.0271 5.7126 5.7126 7.0881 7.0881 7.7166 7.7166 15.4788 15.4788 16.8056 16.8056 k = 0.1532 0.0885 0.3110 ( 1135 PWs) bands (ev): -12.7547 -12.7547 -11.5536 -11.5536 0.7791 0.7791 1.2347 1.2347 1.3135 1.3135 3.0430 3.0430 3.4069 3.4069 4.2361 4.2361 4.4415 4.4415 5.0343 5.0343 5.7136 5.7136 7.0426 7.0426 7.7101 7.7101 15.5447 15.5447 16.8768 16.8768 k = 0.1609 0.0929 0.3110 ( 1131 PWs) bands (ev): -12.7297 -12.7297 -11.5481 -11.5481 0.7526 0.7526 1.2472 1.2472 1.3332 1.3332 2.9704 2.9704 3.3823 3.3823 4.2781 4.2781 4.4273 4.4273 5.0402 5.0402 5.7118 5.7118 6.9982 6.9982 7.7039 7.7039 15.6122 15.6122 16.9487 16.9487 k = 0.1686 0.0973 0.3110 ( 1131 PWs) bands (ev): -12.7037 -12.7037 -11.5423 -11.5423 0.7264 0.7264 1.2599 1.2599 1.3528 1.3528 2.8972 2.8972 3.3582 3.3582 4.3191 4.3191 4.4143 4.4143 5.0448 5.0448 5.7069 5.7069 6.9553 6.9553 7.6979 7.6979 15.6809 15.6809 17.0209 17.0209 k = 0.1762 0.1017 0.3110 ( 1133 PWs) bands (ev): -12.6768 -12.6768 -11.5365 -11.5365 0.7006 0.7006 1.2727 1.2727 1.3719 1.3719 2.8240 2.8240 3.3348 3.3348 4.3583 4.3583 4.4027 4.4027 5.0480 5.0480 5.6991 5.6991 6.9143 6.9143 7.6922 7.6922 15.7506 15.7506 17.0932 17.0932 k = 0.1839 0.1061 0.3110 ( 1135 PWs) bands (ev): -12.6491 -12.6491 -11.5306 -11.5306 0.6753 0.6753 1.2854 1.2854 1.3902 1.3902 2.7517 2.7517 3.3123 3.3123 4.3854 4.3854 4.4027 4.4027 5.0497 5.0497 5.6882 5.6882 6.8759 6.8759 7.6868 7.6868 15.8212 15.8212 17.1651 17.1651 k = 0.1916 0.1106 0.3110 ( 1135 PWs) bands (ev): -12.6206 -12.6206 -11.5246 -11.5246 0.6505 0.6505 1.2983 1.2983 1.4073 1.4073 2.6808 2.6808 3.2907 3.2907 4.3785 4.3785 4.4356 4.4356 5.0498 5.0498 5.6741 5.6741 6.8404 6.8404 7.6818 7.6818 15.8923 15.8923 17.2364 17.2364 k = 0.1992 0.1150 0.3110 ( 1136 PWs) bands (ev): -12.5913 -12.5913 -11.5185 -11.5185 0.6262 0.6262 1.3110 1.3110 1.4225 1.4225 2.6123 2.6123 3.2701 3.2701 4.3692 4.3692 4.4694 4.4694 5.0482 5.0482 5.6570 5.6570 6.8082 6.8082 7.6772 7.6772 15.9639 15.9639 17.3067 17.3067 k = 0.2069 0.1194 0.3110 ( 1139 PWs) bands (ev): -12.5613 -12.5613 -11.5124 -11.5124 0.6024 0.6024 1.3235 1.3235 1.4352 1.4352 2.5469 2.5469 3.2506 3.2506 4.3602 4.3602 4.5009 4.5009 5.0451 5.0451 5.6367 5.6367 6.7797 6.7797 7.6730 7.6730 16.0355 16.0355 17.3755 17.3755 k = 0.2145 0.1238 0.3110 ( 1142 PWs) bands (ev): -12.5307 -12.5307 -11.5063 -11.5063 0.5793 0.5793 1.3359 1.3359 1.4446 1.4446 2.4858 2.4858 3.2325 3.2325 4.3515 4.3515 4.5294 4.5294 5.0403 5.0403 5.6136 5.6136 6.7553 6.7553 7.6693 7.6693 16.1071 16.1071 17.4427 17.4427 k = 0.2222 0.1283 0.3110 ( 1142 PWs) bands (ev): -12.4994 -12.4994 -11.5001 -11.5001 0.5566 0.5566 1.3478 1.3478 1.4501 1.4501 2.4301 2.4301 3.2157 3.2157 4.3433 4.3433 4.5546 4.5546 5.0338 5.0338 5.5880 5.5880 6.7351 6.7351 7.6661 7.6661 16.1783 16.1783 17.5077 17.5077 k = 0.2299 0.1327 0.3110 ( 1142 PWs) bands (ev): -12.4676 -12.4676 -11.4941 -11.4941 0.5344 0.5344 1.3592 1.3592 1.4508 1.4508 2.3809 2.3809 3.2003 3.2003 4.3355 4.3355 4.5759 4.5759 5.0255 5.0255 5.5602 5.5602 6.7191 6.7191 7.6634 7.6634 16.2490 16.2490 17.5703 17.5703 k = 0.2375 0.1371 0.3110 ( 1142 PWs) bands (ev): -12.4353 -12.4353 -11.4880 -11.4880 0.5126 0.5126 1.3697 1.3697 1.4461 1.4461 2.3392 2.3392 3.1865 3.1865 4.3279 4.3279 4.5931 4.5931 5.0156 5.0156 5.5309 5.5309 6.7076 6.7076 7.6612 7.6612 16.3191 16.3191 17.6301 17.6301 k = 0.2452 0.1415 0.3110 ( 1142 PWs) bands (ev): -12.4026 -12.4026 -11.4821 -11.4821 0.4911 0.4911 1.3785 1.3785 1.4363 1.4363 2.3059 2.3059 3.1743 3.1743 4.3205 4.3205 4.6056 4.6056 5.0040 5.0040 5.5004 5.5004 6.7002 6.7002 7.6595 7.6595 16.3881 16.3881 17.6867 17.6867 k = 0.2529 0.1460 0.3110 ( 1140 PWs) bands (ev): -12.3694 -12.3694 -11.4763 -11.4763 0.4697 0.4697 1.3826 1.3826 1.4244 1.4244 2.2814 2.2814 3.1638 3.1638 4.3133 4.3133 4.6133 4.6133 4.9908 4.9908 5.4694 5.4694 6.6970 6.6970 7.6583 7.6583 16.4561 16.4561 17.7398 17.7398 k = 0.2605 0.1504 0.3110 ( 1138 PWs) bands (ev): -12.3359 -12.3359 -11.4706 -11.4706 0.4483 0.4483 1.3734 1.3734 1.4190 1.4190 2.2654 2.2654 3.1550 3.1550 4.3062 4.3062 4.6158 4.6158 4.9759 4.9759 5.4384 5.4384 6.6977 6.6977 7.6576 7.6576 16.5227 16.5227 17.7890 17.7890 k = 0.2682 0.1548 0.3110 ( 1138 PWs) bands (ev): -12.3022 -12.3022 -11.4650 -11.4650 0.4267 0.4267 1.3492 1.3492 1.4227 1.4227 2.2575 2.2575 3.1481 3.1481 4.2991 4.2991 4.6130 4.6130 4.9596 4.9596 5.4081 5.4081 6.7021 6.7021 7.6573 7.6573 16.5878 16.5878 17.8341 17.8341 k = 0.2758 0.1592 0.3110 ( 1140 PWs) bands (ev): -12.2683 -12.2683 -11.4597 -11.4597 0.4046 0.4046 1.3175 1.3175 1.4293 1.4293 2.2566 2.2566 3.1431 3.1431 4.2919 4.2919 4.6049 4.6049 4.9417 4.9417 5.3786 5.3786 6.7099 6.7099 7.6574 7.6574 16.6513 16.6513 17.8748 17.8748 k = 0.2835 0.1636 0.3110 ( 1143 PWs) bands (ev): -12.2342 -12.2342 -11.4545 -11.4545 0.3818 0.3818 1.2820 1.2820 1.4365 1.4365 2.2617 2.2617 3.1399 3.1399 4.2845 4.2845 4.5917 4.5917 4.9223 4.9223 5.3504 5.3504 6.7209 6.7209 7.6581 7.6581 16.7128 16.7128 17.9108 17.9108 k = 0.2912 0.1681 0.3110 ( 1144 PWs) bands (ev): -12.2001 -12.2001 -11.4496 -11.4496 0.3581 0.3581 1.2450 1.2450 1.4433 1.4433 2.2715 2.2715 3.1387 3.1387 4.2769 4.2769 4.5737 4.5737 4.9016 4.9016 5.3236 5.3236 6.7348 6.7348 7.6591 7.6591 16.7724 16.7724 17.9419 17.9419 k = 0.2988 0.1725 0.3110 ( 1146 PWs) bands (ev): -12.1659 -12.1659 -11.4450 -11.4450 0.3331 0.3331 1.2079 1.2079 1.4497 1.4497 2.2850 2.2850 3.1394 3.1394 4.2688 4.2688 4.5515 4.5515 4.8797 4.8797 5.2982 5.2982 6.7514 6.7514 7.6604 7.6604 16.8299 16.8299 17.9681 17.9681 k = 0.3065 0.1769 0.3110 ( 1148 PWs) bands (ev): -12.1318 -12.1318 -11.4407 -11.4407 0.3067 0.3067 1.1722 1.1722 1.4554 1.4554 2.3011 2.3011 3.1422 3.1422 4.2602 4.2602 4.5259 4.5259 4.8566 4.8566 5.2740 5.2740 6.7703 6.7703 7.6621 7.6621 16.8851 16.8851 17.9892 17.9892 k = 0.3142 0.1813 0.3110 ( 1148 PWs) bands (ev): -12.0979 -12.0979 -11.4368 -11.4368 0.2786 0.2786 1.1388 1.1388 1.4605 1.4605 2.3191 2.3191 3.1469 3.1469 4.2508 4.2508 4.4977 4.4977 4.8323 4.8323 5.2510 5.2510 6.7912 6.7912 7.6640 7.6640 16.9379 16.9379 18.0052 18.0052 k = 0.3218 0.1858 0.3110 ( 1150 PWs) bands (ev): -12.0641 -12.0641 -11.4332 -11.4332 0.2488 0.2488 1.1086 1.1086 1.4648 1.4648 2.3380 2.3380 3.1535 3.1535 4.2405 4.2405 4.4678 4.4678 4.8070 4.8070 5.2287 5.2287 6.8138 6.8138 7.6662 7.6662 16.9882 16.9882 18.0163 18.0163 k = 0.3295 0.1902 0.3110 ( 1152 PWs) bands (ev): -12.0305 -12.0305 -11.4300 -11.4300 0.2172 0.2172 1.0821 1.0821 1.4685 1.4685 2.3574 2.3574 3.1620 3.1620 4.2289 4.2289 4.4375 4.4375 4.7806 4.7806 5.2069 5.2069 6.8379 6.8379 7.6687 7.6687 17.0360 17.0360 18.0226 18.0226 k = 0.3371 0.1946 0.3110 ( 1152 PWs) bands (ev): -11.9973 -11.9973 -11.4273 -11.4273 0.1839 0.1839 1.0597 1.0597 1.4715 1.4715 2.3766 2.3766 3.1724 3.1724 4.2158 4.2158 4.4076 4.4076 4.7534 4.7534 5.1856 5.1856 6.8633 6.8633 7.6713 7.6713 17.0812 17.0812 18.0243 18.0243 k = 0.3448 0.1990 0.3110 ( 1148 PWs) bands (ev): -11.9644 -11.9644 -11.4250 -11.4250 0.1491 0.1491 1.0416 1.0416 1.4738 1.4738 2.3950 2.3950 3.1845 3.1845 4.2010 4.2010 4.3792 4.3792 4.7253 4.7253 5.1644 5.1644 6.8896 6.8896 7.6740 7.6740 17.1236 17.1236 18.0219 18.0219 k = 0.3525 0.2034 0.3110 ( 1146 PWs) bands (ev): -11.9320 -11.9320 -11.4233 -11.4233 0.1131 0.1131 1.0278 1.0278 1.4755 1.4755 2.4121 2.4121 3.1983 3.1983 4.1843 4.1843 4.3529 4.3529 4.6965 4.6965 5.1433 5.1433 6.9166 6.9166 7.6769 7.6769 17.1633 17.1633 18.0156 18.0156 k = 0.3601 0.2079 0.3110 ( 1149 PWs) bands (ev): -11.9000 -11.9000 -11.4221 -11.4221 0.0762 0.0762 1.0183 1.0183 1.4765 1.4765 2.4274 2.4274 3.2137 3.2137 4.1659 4.1659 4.3291 4.3291 4.6670 4.6670 5.1221 5.1221 6.9440 6.9440 7.6798 7.6798 17.2002 17.2002 18.0061 18.0061 k = 0.3678 0.2123 0.3110 ( 1149 PWs) bands (ev): -11.8686 -11.8686 -11.4215 -11.4215 0.0389 0.0389 1.0128 1.0128 1.4771 1.4771 2.4406 2.4406 3.2305 3.2305 4.1465 4.1465 4.3079 4.3079 4.6370 4.6370 5.1009 5.1009 6.9717 6.9717 7.6827 7.6827 17.2342 17.2342 17.9937 17.9937 k = 0.3755 0.2167 0.3110 ( 1147 PWs) bands (ev): -11.8378 -11.8378 -11.4215 -11.4215 0.0017 0.0017 1.0110 1.0110 1.4772 1.4772 2.4513 2.4513 3.2487 3.2487 4.1268 4.1268 4.2890 4.2890 4.6066 4.6066 5.0796 5.0796 6.9995 6.9995 7.6856 7.6856 17.2653 17.2653 17.9791 17.9791 k = 0.3831 0.2211 0.3110 ( 1145 PWs) bands (ev): -11.8077 -11.8077 -11.4222 -11.4222 -0.0352 -0.0352 1.0127 1.0127 1.4768 1.4768 2.4591 2.4591 3.2683 3.2683 4.1077 4.1077 4.2719 4.2719 4.5759 4.5759 5.0582 5.0582 7.0271 7.0271 7.6884 7.6884 17.2935 17.2935 17.9627 17.9627 k = 0.3908 0.2256 0.3110 ( 1143 PWs) bands (ev): -11.7782 -11.7782 -11.4236 -11.4236 -0.0713 -0.0713 1.0175 1.0175 1.4761 1.4761 2.4638 2.4638 3.2888 3.2888 4.0902 4.0902 4.2560 4.2560 4.5451 4.5451 5.0370 5.0370 7.0544 7.0544 7.6912 7.6912 17.3187 17.3187 17.9453 17.9453 k = 0.3984 0.2300 0.3110 ( 1141 PWs) bands (ev): -11.7495 -11.7495 -11.4257 -11.4257 -0.1061 -0.1061 1.0251 1.0251 1.4750 1.4750 2.4653 2.4653 3.3102 3.3102 4.0748 4.0748 4.2409 4.2409 4.5143 4.5143 5.0159 5.0159 7.0812 7.0812 7.6939 7.6939 17.3407 17.3407 17.9274 17.9274 k = 0.4061 0.2344 0.3110 ( 1139 PWs) bands (ev): -11.7216 -11.7216 -11.4286 -11.4286 -0.1394 -0.1394 1.0352 1.0352 1.4737 1.4737 2.4634 2.4634 3.3324 3.3324 4.0621 4.0621 4.2260 4.2260 4.4837 4.4837 4.9953 4.9953 7.1074 7.1074 7.6963 7.6963 17.3595 17.3595 17.9096 17.9096 k = 0.4138 0.2388 0.3110 ( 1144 PWs) bands (ev): -11.6946 -11.6946 -11.4323 -11.4323 -0.1708 -0.1708 1.0475 1.0475 1.4721 1.4721 2.4581 2.4581 3.3552 3.3552 4.0524 4.0524 4.2112 4.2112 4.4534 4.4534 4.9748 4.9748 7.1329 7.1329 7.6986 7.6986 17.3748 17.3748 17.8927 17.8927 k = 0.4214 0.2433 0.3110 ( 1147 PWs) bands (ev): -11.6684 -11.6684 -11.4370 -11.4370 -0.2000 -0.2000 1.0617 1.0617 1.4704 1.4704 2.4496 2.4496 3.3782 3.3782 4.0457 4.0457 4.1963 4.1963 4.4237 4.4237 4.9551 4.9551 7.1574 7.1574 7.7007 7.7007 17.3867 17.3867 17.8771 17.8771 k = 0.4291 0.2477 0.3110 ( 1145 PWs) bands (ev): -11.6430 -11.6430 -11.4425 -11.4425 -0.2268 -0.2268 1.0773 1.0773 1.4686 1.4686 2.4381 2.4381 3.4013 3.4013 4.0420 4.0420 4.1814 4.1814 4.3950 4.3950 4.9362 4.9362 7.1810 7.1810 7.7026 7.7026 17.3948 17.3948 17.8636 17.8636 k = 0.4368 0.2521 0.3110 ( 1147 PWs) bands (ev): -11.6186 -11.6186 -11.4489 -11.4489 -0.2510 -0.2510 1.0942 1.0942 1.4667 1.4667 2.4239 2.4239 3.4241 3.4241 4.0409 4.0409 4.1664 4.1664 4.3673 4.3673 4.9183 4.9183 7.2035 7.2035 7.7043 7.7043 17.3989 17.3989 17.8527 17.8527 k = 0.4444 0.2565 0.3110 ( 1143 PWs) bands (ev): -11.5951 -11.5951 -11.4563 -11.4563 -0.2723 -0.2723 1.1120 1.1120 1.4648 1.4648 2.4073 2.4073 3.4463 3.4463 4.0418 4.0418 4.1519 4.1519 4.3413 4.3413 4.9015 4.9015 7.2249 7.2249 7.7056 7.7056 17.3991 17.3991 17.8449 17.8449 k = 0.4521 0.2609 0.3110 ( 1141 PWs) bands (ev): -11.5726 -11.5726 -11.4647 -11.4647 -0.2907 -0.2907 1.1303 1.1303 1.4630 1.4630 2.3888 2.3888 3.4676 3.4676 4.0434 4.0434 4.1386 4.1386 4.3170 4.3170 4.8861 4.8861 7.2450 7.2450 7.7067 7.7067 17.3953 17.3953 17.8405 17.8405 k = 0.4597 0.2654 0.3110 ( 1139 PWs) bands (ev): -11.5511 -11.5511 -11.4741 -11.4741 -0.3059 -0.3059 1.1488 1.1488 1.4612 1.4612 2.3688 2.3688 3.4875 3.4875 4.0439 4.0439 4.1283 4.1283 4.2950 4.2950 4.8720 4.8720 7.2640 7.2640 7.7075 7.7075 17.3877 17.3877 17.8395 17.8395 k = 0.4674 0.2698 0.3110 ( 1141 PWs) bands (ev): -11.5306 -11.5306 -11.4845 -11.4845 -0.3178 -0.3178 1.1671 1.1671 1.4594 1.4594 2.3478 2.3478 3.5054 3.5054 4.0406 4.0406 4.1232 4.1232 4.2756 4.2756 4.8594 4.8594 7.2815 7.2815 7.7079 7.7079 17.3765 17.3765 17.8420 17.8420 k = 0.5000 0.2886-0.2051 ( 1158 PWs) bands (ev): -11.5318 -11.5318 -11.4603 -11.4603 -0.4077 -0.4077 1.1847 1.1847 1.4747 1.4747 2.3561 2.3561 3.5016 3.5016 4.0593 4.0593 4.1463 4.1463 4.2326 4.2326 4.7894 4.7894 7.4537 7.4537 7.7461 7.7461 17.0513 17.0513 17.7126 17.7126 k = 0.5045 0.2809-0.2051 ( 1156 PWs) bands (ev): -11.5316 -11.5316 -11.4602 -11.4602 -0.4067 -0.4067 1.1830 1.1830 1.4766 1.4766 2.3564 2.3564 3.4943 3.4943 4.0633 4.0633 4.1417 4.1417 4.2380 4.2380 4.7902 4.7902 7.4532 7.4532 7.7445 7.7445 17.0544 17.0544 17.7150 17.7150 k = 0.5089 0.2731-0.2051 ( 1156 PWs) bands (ev): -11.5312 -11.5312 -11.4596 -11.4596 -0.4035 -0.4035 1.1779 1.1779 1.4820 1.4820 2.3573 2.3573 3.4731 3.4731 4.0746 4.0746 4.1305 4.1305 4.2516 4.2516 4.7924 4.7924 7.4519 7.4519 7.7397 7.7397 17.0638 17.0638 17.7223 17.7223 k = 0.5134 0.2654-0.2051 ( 1156 PWs) bands (ev): -11.5305 -11.5305 -11.4586 -11.4586 -0.3982 -0.3982 1.1700 1.1700 1.4906 1.4906 2.3589 2.3589 3.4398 3.4398 4.0896 4.0896 4.1179 4.1179 4.2699 4.2699 4.7960 4.7960 7.4496 7.4496 7.7318 7.7318 17.0793 17.0793 17.7345 17.7345 k = 0.5179 0.2577-0.2051 ( 1154 PWs) bands (ev): -11.5296 -11.5296 -11.4573 -11.4573 -0.3909 -0.3909 1.1595 1.1595 1.5020 1.5020 2.3610 2.3610 3.3967 3.3967 4.0916 4.0916 4.1207 4.1207 4.2908 4.2908 4.8011 4.8011 7.4465 7.4465 7.7208 7.7208 17.1009 17.1009 17.7514 17.7514 k = 0.5223 0.2499-0.2051 ( 1154 PWs) bands (ev): -11.5284 -11.5284 -11.4556 -11.4556 -0.3815 -0.3815 1.1471 1.1471 1.5157 1.5157 2.3637 2.3637 3.3458 3.3458 4.0772 4.0772 4.1411 4.1411 4.3132 4.3132 4.8078 4.8078 7.4424 7.4424 7.7069 7.7069 17.1286 17.1286 17.7731 17.7731 k = 0.5268 0.2422-0.2051 ( 1154 PWs) bands (ev): -11.5269 -11.5269 -11.4536 -11.4536 -0.3700 -0.3700 1.1331 1.1331 1.5312 1.5312 2.3669 2.3669 3.2887 3.2887 4.0605 4.0605 4.1637 4.1637 4.3367 4.3367 4.8160 4.8160 7.4375 7.4375 7.6903 7.6903 17.1621 17.1621 17.7993 17.7993 k = 0.5312 0.2345-0.2051 ( 1152 PWs) bands (ev): -11.5251 -11.5251 -11.4512 -11.4512 -0.3564 -0.3564 1.1181 1.1181 1.5482 1.5482 2.3707 2.3707 3.2268 3.2268 4.0434 4.0434 4.1858 4.1858 4.3610 4.3610 4.8256 4.8256 7.4317 7.4317 7.6711 7.6711 17.2014 17.2014 17.8301 17.8301 k = 0.5357 0.2267-0.2051 ( 1150 PWs) bands (ev): -11.5231 -11.5231 -11.4485 -11.4485 -0.3408 -0.3408 1.1022 1.1022 1.5664 1.5664 2.3750 2.3750 3.1609 3.1609 4.0262 4.0262 4.2064 4.2064 4.3860 4.3860 4.8368 4.8368 7.4249 7.4249 7.6496 7.6496 17.2462 17.2462 17.8652 17.8652 k = 0.5402 0.2190-0.2051 ( 1150 PWs) bands (ev): -11.5208 -11.5208 -11.4456 -11.4456 -0.3232 -0.3232 1.0859 1.0859 1.5855 1.5855 2.3797 2.3797 3.0918 3.0918 4.0090 4.0090 4.2248 4.2248 4.4115 4.4115 4.8492 4.8492 7.4173 7.4173 7.6260 7.6260 17.2964 17.2964 17.9046 17.9046 k = 0.5446 0.2113-0.2051 ( 1146 PWs) bands (ev): -11.5182 -11.5182 -11.4423 -11.4423 -0.3036 -0.3036 1.0692 1.0692 1.6055 1.6055 2.3847 2.3847 3.0203 3.0203 3.9919 3.9919 4.2409 4.2409 4.4375 4.4375 4.8629 4.8629 7.4087 7.4087 7.6006 7.6006 17.3517 17.3517 17.9479 17.9479 k = 0.5491 0.2036-0.2051 ( 1150 PWs) bands (ev): -11.5155 -11.5155 -11.4388 -11.4388 -0.2820 -0.2820 1.0524 1.0524 1.6261 1.6261 2.3899 2.3899 2.9469 2.9469 3.9746 3.9746 4.2543 4.2543 4.4636 4.4636 4.8776 4.8776 7.3993 7.3993 7.5736 7.5736 17.4119 17.4119 17.9952 17.9952 k = 0.5536 0.1958-0.2051 ( 1144 PWs) bands (ev): -11.5124 -11.5124 -11.4351 -11.4351 -0.2585 -0.2585 1.0356 1.0356 1.6474 1.6474 2.3952 2.3952 2.8721 2.8721 3.9572 3.9572 4.2652 4.2652 4.4899 4.4899 4.8930 4.8930 7.3890 7.3890 7.5456 7.5456 17.4768 17.4768 18.0460 18.0460 k = 0.5580 0.1881-0.2051 ( 1144 PWs) bands (ev): -11.5092 -11.5092 -11.4312 -11.4312 -0.2332 -0.2332 1.0189 1.0189 1.6691 1.6691 2.4001 2.4001 2.7965 2.7965 3.9397 3.9397 4.2736 4.2736 4.5164 4.5164 4.9091 4.9091 7.3777 7.3777 7.5166 7.5166 17.5462 17.5462 18.1003 18.1003 k = 0.5625 0.1804-0.2051 ( 1140 PWs) bands (ev): -11.5057 -11.5057 -11.4271 -11.4271 -0.2059 -0.2059 1.0024 1.0024 1.6914 1.6914 2.4041 2.4041 2.7213 2.7213 3.9218 3.9218 4.2796 4.2796 4.5428 4.5428 4.9254 4.9254 7.3657 7.3657 7.4872 7.4872 17.6197 17.6197 18.1577 18.1577 k = 0.5669 0.1726-0.2051 ( 1140 PWs) bands (ev): -11.5020 -11.5020 -11.4230 -11.4230 -0.1768 -0.1768 0.9863 0.9863 1.7140 1.7140 2.4056 2.4056 2.6480 2.6480 3.9035 3.9035 4.2835 4.2835 4.5691 4.5691 4.9417 4.9417 7.3527 7.3527 7.4575 7.4575 17.6970 17.6970 18.2181 18.2181 k = 0.5714 0.1649-0.2051 ( 1138 PWs) bands (ev): -11.4981 -11.4981 -11.4187 -11.4187 -0.1460 -0.1460 0.9706 0.9706 1.7371 1.7371 2.4007 2.4007 2.5808 2.5808 3.8847 3.8847 4.2854 4.2854 4.5953 4.5953 4.9578 4.9578 7.3388 7.3388 7.4280 7.4280 17.7781 17.7781 18.2811 18.2811 k = 0.5759 0.1572-0.2051 ( 1138 PWs) bands (ev): -11.4939 -11.4939 -11.4145 -11.4145 -0.1135 -0.1135 0.9554 0.9554 1.7605 1.7605 2.3803 2.3803 2.5290 2.5290 3.8653 3.8653 4.2856 4.2856 4.6211 4.6211 4.9735 4.9735 7.3241 7.3241 7.3990 7.3990 17.8625 17.8625 18.3465 18.3465 k = 0.5803 0.1494-0.2051 ( 1134 PWs) bands (ev): -11.4896 -11.4896 -11.4102 -11.4102 -0.0793 -0.0793 0.9407 0.9407 1.7844 1.7844 2.3347 2.3347 2.5026 2.5026 3.8451 3.8451 4.2841 4.2841 4.6468 4.6468 4.9886 4.9886 7.3087 7.3087 7.3709 7.3709 17.9500 17.9500 18.4139 18.4139 k = 0.5848 0.1417-0.2051 ( 1134 PWs) bands (ev): -11.4851 -11.4851 -11.4060 -11.4060 -0.0435 -0.0435 0.9267 0.9267 1.8086 1.8086 2.2702 2.2702 2.4954 2.4954 3.8240 3.8240 4.2812 4.2812 4.6719 4.6719 5.0028 5.0028 7.2924 7.2924 7.3439 7.3439 18.0403 18.0403 18.4830 18.4830 k = 0.5893 0.1340-0.2051 ( 1136 PWs) bands (ev): -11.4804 -11.4804 -11.4018 -11.4018 -0.0062 -0.0062 0.9133 0.9133 1.8331 1.8331 2.1975 2.1975 2.4969 2.4969 3.8019 3.8019 4.2771 4.2771 4.6966 4.6966 5.0160 5.0160 7.2753 7.2753 7.3183 7.3183 18.1332 18.1332 18.5534 18.5534 k = 0.5937 0.1262-0.2051 ( 1138 PWs) bands (ev): -11.4756 -11.4756 -11.3979 -11.3979 0.0326 0.0326 0.9006 0.9006 1.8580 1.8580 2.1219 2.1219 2.5021 2.5021 3.7788 3.7788 4.2719 4.2719 4.7207 4.7207 5.0281 5.0281 7.2577 7.2577 7.2943 7.2943 18.2285 18.2285 18.6248 18.6248 k = 0.5982 0.1185-0.2051 ( 1138 PWs) bands (ev): -11.4705 -11.4705 -11.3941 -11.3941 0.0727 0.0727 0.8886 0.8886 1.8829 1.8829 2.0457 2.0457 2.5090 2.5090 3.7545 3.7545 4.2659 4.2659 4.7443 4.7443 5.0389 5.0389 7.2396 7.2396 7.2720 7.2720 18.3257 18.3257 18.6967 18.6967 k = 0.6026 0.1108-0.2051 ( 1140 PWs) bands (ev): -11.4654 -11.4654 -11.3905 -11.3905 0.1140 0.1140 0.8775 0.8775 1.9062 1.9062 1.9716 1.9716 2.5168 2.5168 3.7289 3.7289 4.2590 4.2590 4.7672 4.7672 5.0485 5.0485 7.2213 7.2213 7.2515 7.2515 18.4248 18.4248 18.7686 18.7686 k = 0.6071 0.1030-0.2051 ( 1138 PWs) bands (ev): -11.4601 -11.4601 -11.3873 -11.3873 0.1565 0.1565 0.8673 0.8673 1.8864 1.8864 1.9417 1.9417 2.5251 2.5251 3.7019 3.7019 4.2516 4.2516 4.7896 4.7896 5.0566 5.0566 7.2031 7.2031 7.2328 7.2328 18.5254 18.5254 18.8401 18.8401 k = 0.6116 0.0953-0.2051 ( 1136 PWs) bands (ev): -11.4546 -11.4546 -11.3844 -11.3844 0.1999 0.1999 0.8579 0.8579 1.8149 1.8149 1.9652 1.9652 2.5335 2.5335 3.6737 3.6737 4.2438 4.2438 4.8113 4.8113 5.0633 5.0633 7.1849 7.1849 7.2161 7.2161 18.6273 18.6273 18.9104 18.9104 k = 0.6160 0.0876-0.2051 ( 1138 PWs) bands (ev): -11.4491 -11.4491 -11.3819 -11.3819 0.2442 0.2442 0.8494 0.8494 1.7423 1.7423 1.9917 1.9917 2.5418 2.5418 3.6439 3.6439 4.2356 4.2356 4.8323 4.8323 5.0684 5.0684 7.1665 7.1665 7.2018 7.2018 18.7302 18.7302 18.9791 18.9791 k = 0.6205 0.0798-0.2051 ( 1144 PWs) bands (ev): -11.4434 -11.4434 -11.3799 -11.3799 0.2891 0.2891 0.8418 0.8418 1.6711 1.6711 2.0191 2.0191 2.5499 2.5499 3.6126 3.6126 4.2272 4.2272 4.8527 4.8527 5.0719 5.0719 7.1478 7.1478 7.1899 7.1899 18.8339 18.8339 19.0451 19.0451 k = 0.6250 0.0721-0.2051 ( 1142 PWs) bands (ev): -11.4377 -11.4377 -11.3783 -11.3783 0.3344 0.3344 0.8353 0.8353 1.6020 1.6020 2.0470 2.0470 2.5576 2.5576 3.5800 3.5800 4.2188 4.2188 4.8725 4.8725 5.0739 5.0739 7.1288 7.1288 7.1808 7.1808 18.9382 18.9382 19.1079 19.1079 k = 0.6294 0.0644-0.2051 ( 1138 PWs) bands (ev): -11.4319 -11.4319 -11.3774 -11.3774 0.3799 0.3799 0.8297 0.8297 1.5356 1.5356 2.0755 2.0755 2.5649 2.5649 3.5460 3.5460 4.2106 4.2106 4.8916 4.8916 5.0743 5.0743 7.1097 7.1097 7.1744 7.1744 19.0427 19.0427 19.1664 19.1664 k = 0.6339 0.0566-0.2051 ( 1136 PWs) bands (ev): -11.4260 -11.4260 -11.3770 -11.3770 0.4250 0.4250 0.8250 0.8250 1.4723 1.4723 2.1044 2.1044 2.5715 2.5715 3.5106 3.5106 4.2025 4.2025 4.9101 4.9101 5.0732 5.0732 7.0905 7.0905 7.1707 7.1707 19.1473 19.1473 19.2198 19.2198 k = 0.6383 0.0489-0.2051 ( 1136 PWs) bands (ev): -11.4201 -11.4201 -11.3774 -11.3774 0.4695 0.4695 0.8214 0.8214 1.4125 1.4125 2.1338 2.1338 2.5773 2.5773 3.4739 3.4739 4.1948 4.1948 4.9279 4.9279 5.0707 5.0707 7.0712 7.0712 7.1695 7.1695 19.2512 19.2512 19.2674 19.2674 k = 0.6428 0.0412-0.2051 ( 1134 PWs) bands (ev): -11.4141 -11.4141 -11.3784 -11.3784 0.5126 0.5126 0.8188 0.8188 1.3571 1.3571 2.1636 2.1636 2.5822 2.5822 3.4362 3.4362 4.1876 4.1876 4.9447 4.9447 5.0670 5.0670 7.0521 7.0521 7.1707 7.1707 19.3066 19.3066 19.3560 19.3560 k = 0.6473 0.0334-0.2051 ( 1134 PWs) bands (ev): -11.4082 -11.4082 -11.3803 -11.3803 0.5534 0.5534 0.8173 0.8173 1.3069 1.3069 2.1937 2.1937 2.5861 2.5861 3.3974 3.3974 4.1810 4.1810 4.9603 4.9603 5.0625 5.0625 7.0331 7.0331 7.1740 7.1740 19.3388 19.3388 19.4592 19.4592 k = 0.6517 0.0257-0.2051 ( 1134 PWs) bands (ev): -11.4023 -11.4023 -11.3828 -11.3828 0.5909 0.5909 0.8167 0.8167 1.2631 1.2631 2.2241 2.2241 2.5888 2.5888 3.3578 3.3578 4.1753 4.1753 4.9738 4.9738 5.0580 5.0580 7.0146 7.0146 7.1794 7.1794 19.3622 19.3622 19.5615 19.5615 k = 0.6562 0.0180-0.2051 ( 1134 PWs) bands (ev): -11.3970 -11.3970 -11.3857 -11.3857 0.6235 0.6235 0.8172 0.8172 1.2272 1.2272 2.2548 2.2548 2.5902 2.5902 3.3177 3.3177 4.1705 4.1705 4.9836 4.9836 5.0555 5.0555 6.9964 6.9964 7.1866 7.1866 19.3765 19.3765 19.6628 19.6628 k = 0.3438-0.5956 0.0000 ( 1134 PWs) bands (ev): -11.3970 -11.3970 -11.3857 -11.3857 0.6235 0.6235 0.8172 0.8172 1.2272 1.2272 2.2548 2.2548 2.5902 2.5902 3.3177 3.3177 4.1705 4.1705 4.9836 4.9836 5.0555 5.0555 6.9964 6.9964 7.1866 7.1866 19.3765 19.3765 19.6628 19.6628 k = 0.3393-0.5879 0.0000 ( 1134 PWs) bands (ev): -11.3946 -11.3946 -11.3866 -11.3866 0.6496 0.6496 0.8187 0.8187 1.2009 1.2009 2.2856 2.2856 2.5902 2.5902 3.2772 3.2772 4.1667 4.1667 4.9873 4.9873 5.0573 5.0573 6.9787 6.9787 7.1956 7.1956 19.3813 19.3813 19.7626 19.7626 k = 0.3349-0.5802 0.0000 ( 1132 PWs) bands (ev): -11.3984 -11.3984 -11.3823 -11.3823 0.6673 0.6673 0.8212 0.8212 1.1860 1.1860 2.3163 2.3163 2.5887 2.5887 3.2368 3.2368 4.1642 4.1642 4.9835 4.9835 5.0648 5.0648 6.9616 6.9616 7.2059 7.2059 19.3765 19.3765 19.8608 19.8608 k = 0.3304-0.5724 0.0000 ( 1132 PWs) bands (ev): -11.4046 -11.4046 -11.3767 -11.3767 0.6758 0.6758 0.8245 0.8245 1.1835 1.1835 2.3468 2.3468 2.5856 2.5856 3.1968 3.1968 4.1630 4.1630 4.9738 4.9738 5.0765 5.0765 6.9451 6.9451 7.2175 7.2175 19.3620 19.3620 19.9564 19.9564 k = 0.3259-0.5647 0.0000 ( 1134 PWs) bands (ev): -11.4121 -11.4121 -11.3708 -11.3708 0.6753 0.6753 0.8285 0.8285 1.1931 1.1931 2.3767 2.3767 2.5809 2.5809 3.1576 3.1576 4.1632 4.1632 4.9603 4.9603 5.0906 5.0906 6.9292 6.9292 7.2302 7.2302 19.3380 19.3380 20.0278 20.0278 k = 0.3215-0.5570 0.0000 ( 1136 PWs) bands (ev): -11.4208 -11.4208 -11.3650 -11.3650 0.6672 0.6672 0.8334 0.8334 1.2133 1.2133 2.4055 2.4055 2.5745 2.5745 3.1199 3.1199 4.1650 4.1650 4.9440 4.9440 5.1060 5.1060 6.9141 6.9141 7.2437 7.2437 19.3046 19.3046 19.9840 19.9840 k = 0.3170-0.5492 0.0000 ( 1134 PWs) bands (ev): -11.4307 -11.4307 -11.3591 -11.3591 0.6537 0.6537 0.8390 0.8390 1.2419 1.2419 2.4325 2.4325 2.5665 2.5665 3.0843 3.0843 4.1685 4.1685 4.9258 4.9258 5.1221 5.1221 6.8998 6.8998 7.2579 7.2579 19.2624 19.2624 19.9363 19.9363 k = 0.3125-0.5415 0.0000 ( 1134 PWs) bands (ev): -11.4418 -11.4418 -11.3533 -11.3533 0.6370 0.6370 0.8454 0.8454 1.2764 1.2764 2.4565 2.4565 2.5575 2.5575 3.0519 3.0519 4.1737 4.1737 4.9060 4.9060 5.1386 5.1386 6.8862 6.8862 7.2725 7.2725 19.2120 19.2120 19.8933 19.8933 k = 0.3081-0.5337 0.0000 ( 1136 PWs) bands (ev): -11.4541 -11.4541 -11.3475 -11.3475 0.6189 0.6189 0.8526 0.8526 1.3151 1.3151 2.4754 2.4754 2.5485 2.5485 3.0238 3.0238 4.1808 4.1808 4.8849 4.8849 5.1553 5.1553 6.8735 6.8735 7.2873 7.2873 19.1540 19.1540 19.8552 19.8552 k = 0.3036-0.5260 0.0000 ( 1140 PWs) bands (ev): -11.4677 -11.4677 -11.3418 -11.3418 0.6007 0.6007 0.8603 0.8603 1.3564 1.3564 2.4852 2.4852 2.5421 2.5421 3.0014 3.0014 4.1896 4.1896 4.8627 4.8627 5.1722 5.1722 6.8617 6.8617 7.3023 7.3023 19.0894 19.0894 19.8217 19.8217 k = 0.2991-0.5183 0.0000 ( 1142 PWs) bands (ev): -11.4824 -11.4824 -11.3363 -11.3363 0.5836 0.5836 0.8687 0.8687 1.3993 1.3993 2.4824 2.4824 2.5405 2.5405 2.9864 2.9864 4.2003 4.2003 4.8397 4.8397 5.1891 5.1891 6.8508 6.8508 7.3171 7.3171 19.0192 19.0192 19.7926 19.7926 k = 0.2947-0.5105 0.0000 ( 1142 PWs) bands (ev): -11.4985 -11.4985 -11.3308 -11.3308 0.5680 0.5680 0.8775 0.8775 1.4430 1.4430 2.4694 2.4694 2.5402 2.5402 2.9801 2.9801 4.2129 4.2129 4.8160 4.8160 5.2061 5.2061 6.8407 6.8407 7.3317 7.3317 18.9441 18.9441 19.7674 19.7674 k = 0.2902-0.5028 0.0000 ( 1142 PWs) bands (ev): -11.5157 -11.5157 -11.3254 -11.3254 0.5547 0.5547 0.8868 0.8868 1.4867 1.4867 2.4505 2.4505 2.5363 2.5363 2.9833 2.9833 4.2274 4.2274 4.7919 4.7919 5.2230 5.2230 6.8316 6.8316 7.3459 7.3459 18.8649 18.8649 19.7458 19.7458 k = 0.2858-0.4951 0.0000 ( 1142 PWs) bands (ev): -11.5343 -11.5343 -11.3202 -11.3202 0.5439 0.5439 0.8963 0.8963 1.5300 1.5300 2.4279 2.4279 2.5270 2.5270 2.9957 2.9957 4.2436 4.2436 4.7676 4.7676 5.2399 5.2399 6.8234 6.8234 7.3596 7.3596 18.7822 18.7822 19.7275 19.7275 k = 0.2813-0.4873 0.0000 ( 1144 PWs) bands (ev): -11.5541 -11.5541 -11.3151 -11.3151 0.5358 0.5358 0.9060 0.9060 1.5726 1.5726 2.4024 2.4024 2.5129 2.5129 3.0165 3.0165 4.2616 4.2616 4.7431 4.7431 5.2566 5.2566 6.8161 6.8161 7.3727 7.3727 18.6964 18.6964 19.7123 19.7123 k = 0.2768-0.4796 0.0000 ( 1142 PWs) bands (ev): -11.5751 -11.5751 -11.3101 -11.3101 0.5307 0.5307 0.9158 0.9158 1.6141 1.6141 2.3745 2.3745 2.4951 2.4951 3.0442 3.0442 4.2813 4.2813 4.7189 4.7189 5.2731 5.2731 6.8098 6.8098 7.3850 7.3850 18.6081 18.6081 19.7001 19.7001 k = 0.2724-0.4719 0.0000 ( 1138 PWs) bands (ev): -11.5974 -11.5974 -11.3053 -11.3053 0.5286 0.5286 0.9255 0.9255 1.6542 1.6542 2.3443 2.3443 2.4751 2.4751 3.0775 3.0775 4.3024 4.3024 4.6952 4.6952 5.2895 5.2895 6.8045 6.8045 7.3964 7.3964 18.5175 18.5175 19.6907 19.6907 k = 0.2679-0.4641 0.0000 ( 1142 PWs) bands (ev): -11.6209 -11.6209 -11.3006 -11.3006 0.5297 0.5297 0.9349 0.9349 1.6927 1.6927 2.3119 2.3119 2.4540 2.4540 3.1152 3.1152 4.3247 4.3247 4.6721 4.6721 5.3055 5.3055 6.8001 6.8001 7.4067 7.4067 18.4247 18.4247 19.6841 19.6841 k = 0.2634-0.4564 0.0000 ( 1144 PWs) bands (ev): -11.6456 -11.6456 -11.2961 -11.2961 0.5340 0.5340 0.9441 0.9441 1.7294 1.7294 2.2775 2.2775 2.4330 2.4330 3.1565 3.1565 4.3481 4.3481 4.6501 4.6501 5.3212 5.3212 6.7966 6.7966 7.4161 7.4161 18.3302 18.3302 19.6803 19.6803 k = 0.2590-0.4487 0.0000 ( 1142 PWs) bands (ev): -11.6714 -11.6714 -11.2918 -11.2918 0.5415 0.5415 0.9528 0.9528 1.7641 1.7641 2.2413 2.2413 2.4129 2.4129 3.2008 3.2008 4.3721 4.3721 4.6297 4.6297 5.3366 5.3366 6.7942 6.7942 7.4243 7.4243 18.2340 18.2340 19.6793 19.6793 k = 0.2545-0.4409 0.0000 ( 1142 PWs) bands (ev): -11.6984 -11.6984 -11.2876 -11.2876 0.5522 0.5522 0.9609 0.9609 1.7967 1.7967 2.2032 2.2032 2.3942 2.3942 3.2475 3.2475 4.3960 4.3960 4.6115 4.6115 5.3516 5.3516 6.7928 6.7928 7.4313 7.4313 18.1362 18.1362 19.6811 19.6811 k = 0.2500-0.4332 0.0000 ( 1138 PWs) bands (ev): -11.7265 -11.7265 -11.2836 -11.2836 0.5661 0.5661 0.9683 0.9683 1.8271 1.8271 2.1636 2.1636 2.3776 2.3776 3.2964 3.2964 4.4187 4.4187 4.5968 4.5968 5.3661 5.3661 6.7923 6.7923 7.4371 7.4371 18.0371 18.0371 19.6856 19.6856 k = 0.2456-0.4254 0.0000 ( 1134 PWs) bands (ev): -11.7556 -11.7556 -11.2798 -11.2798 0.5831 0.5831 0.9749 0.9749 1.8552 1.8552 2.1223 2.1223 2.3633 2.3633 3.3472 3.3472 4.4381 4.4381 4.5875 4.5875 5.3802 5.3802 6.7930 6.7930 7.4415 7.4415 17.9366 17.9366 19.6930 19.6930 k = 0.2411-0.4177 0.0000 ( 1136 PWs) bands (ev): -11.7857 -11.7857 -11.2762 -11.2762 0.6032 0.6032 0.9805 0.9805 1.8809 1.8809 2.0797 2.0797 2.3515 2.3515 3.3996 3.3996 4.4512 4.4512 4.5865 4.5865 5.3936 5.3936 6.7946 6.7946 7.4446 7.4446 17.8349 17.8349 19.7032 19.7032 k = 0.2366-0.4100 0.0000 ( 1138 PWs) bands (ev): -11.8168 -11.8168 -11.2728 -11.2728 0.6261 0.6261 0.9852 0.9852 1.9042 1.9042 2.0360 2.0360 2.3427 2.3427 3.4535 3.4535 4.4561 4.4561 4.5958 4.5958 5.4065 5.4065 6.7973 6.7973 7.4463 7.4463 17.7320 17.7320 19.7162 19.7162 k = 0.2322-0.4022 0.0000 ( 1138 PWs) bands (ev): -11.8488 -11.8488 -11.2696 -11.2696 0.6520 0.6520 0.9888 0.9888 1.9243 1.9243 1.9918 1.9918 2.3368 2.3368 3.5088 3.5088 4.4536 4.4536 4.6144 4.6144 5.4188 5.4188 6.8011 6.8011 7.4467 7.4467 17.6281 17.6281 19.7321 19.7321 k = 0.2277-0.3945 0.0000 ( 1138 PWs) bands (ev): -11.8816 -11.8816 -11.2665 -11.2665 0.6805 0.6805 0.9913 0.9913 1.9315 1.9315 1.9574 1.9574 2.3341 2.3341 3.5654 3.5654 4.4467 4.4467 4.6393 4.6393 5.4304 5.4304 6.8061 6.8061 7.4458 7.4458 17.5231 17.5231 19.7507 19.7507 k = 0.2232-0.3868 0.0000 ( 1136 PWs) bands (ev): -11.9152 -11.9152 -11.2637 -11.2637 0.7116 0.7116 0.9928 0.9928 1.8929 1.8929 1.9658 1.9658 2.3346 2.3346 3.6232 3.6232 4.4379 4.4379 4.6677 4.6677 5.4413 5.4413 6.8121 6.8121 7.4435 7.4435 17.4173 17.4173 19.7722 19.7722 k = 0.2188-0.3790 0.0000 ( 1138 PWs) bands (ev): -11.9495 -11.9495 -11.2610 -11.2610 0.7450 0.7450 0.9932 0.9932 1.8456 1.8456 1.9801 1.9801 2.3382 2.3382 3.6820 3.6820 4.4286 4.4286 4.6982 4.6982 5.4515 5.4515 6.8194 6.8194 7.4399 7.4399 17.3105 17.3105 19.7965 19.7965 k = 0.2143-0.3713 0.0000 ( 1140 PWs) bands (ev): -11.9846 -11.9846 -11.2586 -11.2586 0.7804 0.7804 0.9928 0.9928 1.7968 1.7968 1.9934 1.9934 2.3449 2.3449 3.7417 3.7417 4.4196 4.4196 4.7298 4.7298 5.4609 5.4609 6.8277 6.8277 7.4349 7.4349 17.2029 17.2029 19.8234 19.8234 k = 0.2099-0.3636 0.0000 ( 1136 PWs) bands (ev): -12.0202 -12.0202 -11.2564 -11.2564 0.8177 0.8177 0.9915 0.9915 1.7472 1.7472 2.0056 2.0056 2.3548 2.3548 3.8024 3.8024 4.4114 4.4114 4.7619 4.7619 5.4696 5.4696 6.8374 6.8374 7.4288 7.4288 17.0946 17.0946 19.8531 19.8531 k = 0.2054-0.3558 0.0000 ( 1132 PWs) bands (ev): -12.0563 -12.0563 -11.2543 -11.2543 0.8564 0.8564 0.9895 0.9895 1.6970 1.6970 2.0168 2.0168 2.3676 2.3676 3.8638 3.8638 4.4041 4.4041 4.7941 4.7941 5.4775 5.4775 6.8482 6.8482 7.4217 7.4217 16.9856 16.9856 19.8853 19.8853 k = 0.2009-0.3481 0.0000 ( 1128 PWs) bands (ev): -12.0929 -12.0929 -11.2525 -11.2525 0.8960 0.8960 0.9871 0.9871 1.6464 1.6464 2.0273 2.0273 2.3833 2.3833 3.9259 3.9259 4.3978 4.3978 4.8261 4.8261 5.4844 5.4844 6.8603 6.8603 7.4134 7.4134 16.8760 16.8760 19.9200 19.9200 k = 0.1965-0.3404 0.0000 ( 1136 PWs) bands (ev): -12.1299 -12.1299 -11.2508 -11.2508 0.9351 0.9351 0.9852 0.9852 1.5956 1.5956 2.0373 2.0373 2.4015 2.4015 3.9884 3.9884 4.3925 4.3925 4.8576 4.8576 5.4905 5.4905 6.8734 6.8734 7.4040 7.4040 16.7657 16.7657 19.9570 19.9570 k = 0.1920-0.3326 0.0000 ( 1136 PWs) bands (ev): -12.1673 -12.1673 -11.2494 -11.2494 0.9659 0.9659 0.9915 0.9915 1.5449 1.5449 2.0476 2.0476 2.4223 2.4223 4.0513 4.0513 4.3884 4.3884 4.8885 4.8885 5.4957 5.4957 6.8879 6.8879 7.3937 7.3937 16.6549 16.6549 19.9963 19.9963 k = 0.1875-0.3249 0.0000 ( 1136 PWs) bands (ev): -12.2049 -12.2049 -11.2481 -11.2481 0.9703 0.9703 1.0234 1.0234 1.4945 1.4945 2.0585 2.0585 2.4454 2.4454 4.1143 4.1143 4.3857 4.3857 4.9185 4.9185 5.4999 5.4999 6.9036 6.9036 7.3827 7.3827 16.5437 16.5437 20.0374 20.0374 k = 0.1831-0.3172 0.0000 ( 1132 PWs) bands (ev): -12.2426 -12.2426 -11.2470 -11.2470 0.9673 0.9673 1.0610 1.0610 1.4449 1.4449 2.0707 2.0707 2.4708 2.4708 4.1771 4.1771 4.3844 4.3844 4.9477 4.9477 5.5033 5.5033 6.9205 6.9205 7.3710 7.3710 16.4321 16.4321 20.0795 20.0795 k = 0.1786-0.3094 0.0000 ( 1132 PWs) bands (ev): -12.2805 -12.2805 -11.2461 -11.2461 0.9635 0.9635 1.0967 1.0967 1.3971 1.3971 2.0848 2.0848 2.4982 2.4982 4.2390 4.2390 4.3851 4.3851 4.9757 4.9757 5.5057 5.5057 6.9384 6.9384 7.3588 7.3588 16.3202 16.3202 20.1063 20.1063 k = 0.1741-0.3017 0.0000 ( 1134 PWs) bands (ev): -12.3185 -12.3185 -11.2454 -11.2454 0.9594 0.9594 1.1272 1.1272 1.3529 1.3529 2.1013 2.1013 2.5274 2.5274 4.2977 4.2977 4.3897 4.3897 5.0025 5.0025 5.5071 5.5071 6.9575 6.9575 7.3462 7.3462 16.2080 16.2080 20.0099 20.0099 k = 0.1697-0.2939 0.0000 ( 1134 PWs) bands (ev): -12.3564 -12.3564 -11.2448 -11.2448 0.9554 0.9554 1.1475 1.1475 1.3168 1.3168 2.1210 2.1210 2.5584 2.5584 4.3442 4.3442 4.4072 4.4072 5.0280 5.0280 5.5076 5.5076 6.9775 6.9775 7.3335 7.3335 16.0957 16.0957 19.8959 19.8959 k = 0.1652-0.2862 0.0000 ( 1134 PWs) bands (ev): -12.3942 -12.3942 -11.2444 -11.2444 0.9517 0.9517 1.1485 1.1485 1.2973 1.2973 2.1446 2.1446 2.5910 2.5910 4.3649 4.3649 4.4509 4.4509 5.0521 5.0521 5.5072 5.5072 6.9985 6.9985 7.3206 7.3206 15.9833 15.9833 19.7799 19.7799 k = 0.1607-0.2785 0.0000 ( 1132 PWs) bands (ev): -12.4319 -12.4319 -11.2442 -11.2442 0.9483 0.9483 1.1260 1.1260 1.2979 1.2979 2.1727 2.1727 2.6249 2.6249 4.3726 4.3726 4.5076 4.5076 5.0750 5.0750 5.5058 5.5058 7.0204 7.0204 7.3080 7.3080 15.8709 15.8709 19.6629 19.6629 k = 0.1563-0.2707 0.0000 ( 1128 PWs) bands (ev): -12.4693 -12.4693 -11.2441 -11.2441 0.9453 0.9453 1.0887 1.0887 1.3097 1.3097 2.2056 2.2056 2.6602 2.6602 4.3775 4.3775 4.5671 4.5671 5.0963 5.0963 5.5035 5.5035 7.0430 7.0430 7.2958 7.2958 15.7586 15.7586 19.5454 19.5454 k = 0.1518-0.2630 0.0000 ( 1128 PWs) bands (ev): -12.5065 -12.5065 -11.2441 -11.2441 0.9428 0.9428 1.0453 1.0453 1.3239 1.3239 2.2435 2.2435 2.6966 2.6966 4.3819 4.3819 4.6265 4.6265 5.1162 5.1162 5.5004 5.5004 7.0663 7.0663 7.2842 7.2842 15.6464 15.6464 19.4274 19.4274 k = 0.1473-0.2553 0.0000 ( 1130 PWs) bands (ev): -12.5433 -12.5433 -11.2443 -11.2443 0.9408 0.9408 0.9994 0.9994 1.3366 1.3366 2.2864 2.2864 2.7340 2.7340 4.3865 4.3865 4.6851 4.6851 5.1345 5.1345 5.4963 5.4963 7.0901 7.0901 7.2734 7.2734 15.5345 15.5345 19.3093 19.3093 k = 0.1429-0.2475 0.0000 ( 1130 PWs) bands (ev): -12.5797 -12.5797 -11.2446 -11.2446 0.9388 0.9388 0.9533 0.9533 1.3466 1.3466 2.3343 2.3343 2.7723 2.7723 4.3915 4.3915 4.7423 4.7423 5.1514 5.1514 5.4914 5.4914 7.1144 7.1144 7.2638 7.2638 15.4229 15.4229 19.1913 19.1913 k = 0.1384-0.2398 0.0000 ( 1130 PWs) bands (ev): -12.6156 -12.6156 -11.2450 -11.2450 0.9051 0.9051 0.9394 0.9394 1.3535 1.3535 2.3868 2.3868 2.8113 2.8113 4.3969 4.3969 4.7978 4.7978 5.1669 5.1669 5.4857 5.4857 7.1389 7.1389 7.2557 7.2557 15.3119 15.3119 19.0736 19.0736 k = 0.1339-0.2321 0.0000 ( 1130 PWs) bands (ev): -12.6510 -12.6510 -11.2456 -11.2456 0.8587 0.8587 0.9391 0.9391 1.3571 1.3571 2.4433 2.4433 2.8511 2.8511 4.4028 4.4028 4.8510 4.8510 5.1810 5.1810 5.4794 5.4794 7.1634 7.1634 7.2493 7.2493 15.2015 15.2015 18.9564 18.9564 k = 0.1295-0.2243 0.0000 ( 1132 PWs) bands (ev): -12.6857 -12.6857 -11.2462 -11.2462 0.8127 0.8127 0.9396 0.9396 1.3579 1.3579 2.5034 2.5034 2.8913 2.8913 4.4093 4.4093 4.9018 4.9018 5.1936 5.1936 5.4723 5.4723 7.1875 7.1875 7.2452 7.2452 15.0918 15.0918 18.8398 18.8398 k = 0.1250-0.2166 0.0000 ( 1134 PWs) bands (ev): -12.7199 -12.7199 -11.2470 -11.2470 0.7675 0.7675 0.9408 0.9408 1.3561 1.3561 2.5665 2.5665 2.9319 2.9319 4.4163 4.4163 4.9496 4.9496 5.2050 5.2050 5.4647 5.4647 7.2102 7.2102 7.2446 7.2446 14.9830 14.9830 18.7243 18.7243 k = 0.1206-0.2089 0.0000 ( 1132 PWs) bands (ev): -12.7533 -12.7533 -11.2478 -11.2478 0.7231 0.7231 0.9427 0.9427 1.3522 1.3522 2.6321 2.6321 2.9730 2.9730 4.4240 4.4240 4.9942 4.9942 5.2150 5.2150 5.4567 5.4567 7.2272 7.2272 7.2521 7.2521 14.8752 14.8752 18.6098 18.6098 k = 0.1161-0.2011 0.0000 ( 1136 PWs) bands (ev): -12.7859 -12.7859 -11.2487 -11.2487 0.6796 0.6796 0.9452 0.9452 1.3463 1.3463 2.6994 2.6994 3.0142 3.0142 4.4323 4.4323 5.0352 5.0352 5.2239 5.2239 5.4484 5.4484 7.2353 7.2353 7.2705 7.2705 14.7686 14.7686 18.4966 18.4966 k = 0.1116-0.1934 0.0000 ( 1132 PWs) bands (ev): -12.8178 -12.8178 -11.2497 -11.2497 0.6373 0.6373 0.9483 0.9483 1.3390 1.3390 2.7682 2.7682 3.0556 3.0556 4.4415 4.4415 5.0721 5.0721 5.2316 5.2316 5.4400 5.4400 7.2418 7.2418 7.2930 7.2930 14.6633 14.6633 18.3850 18.3850 k = 0.1072-0.1857 0.0000 ( 1134 PWs) bands (ev): -12.8488 -12.8488 -11.2507 -11.2507 0.5961 0.5961 0.9519 0.9519 1.3304 1.3304 2.8376 2.8376 3.0970 3.0970 4.4513 4.4513 5.1044 5.1044 5.2383 5.2383 5.4318 5.4318 7.2498 7.2498 7.3162 7.3162 14.5595 14.5595 18.2751 18.2751 k = 0.1027-0.1779 0.0000 ( 1136 PWs) bands (ev): -12.8788 -12.8788 -11.2518 -11.2518 0.5561 0.5561 0.9561 0.9561 1.3209 1.3209 2.9074 2.9074 3.1383 3.1383 4.4620 4.4620 5.1319 5.1319 5.2440 5.2440 5.4240 5.4240 7.2603 7.2603 7.3393 7.3393 14.4574 14.4574 18.1670 18.1670 k = 0.0982-0.1702 0.0000 ( 1135 PWs) bands (ev): -12.9080 -12.9080 -11.2529 -11.2529 0.5174 0.5174 0.9608 0.9608 1.3108 1.3108 2.9770 2.9770 3.1795 3.1795 4.4736 4.4736 5.1540 5.1540 5.2489 5.2489 5.4171 5.4171 7.2735 7.2735 7.3620 7.3620 14.3572 14.3572 18.0611 18.0611 k = 0.0938-0.1624 0.0000 ( 1137 PWs) bands (ev): -12.9361 -12.9361 -11.2540 -11.2540 0.4801 0.4801 0.9658 0.9658 1.3001 1.3001 3.0460 3.0460 3.2204 3.2204 4.4863 4.4863 5.1703 5.1703 5.2531 5.2531 5.4111 5.4111 7.2893 7.2893 7.3840 7.3840 14.2590 14.2590 17.9576 17.9576 k = 0.0893-0.1547 0.0000 ( 1135 PWs) bands (ev): -12.9632 -12.9632 -11.2552 -11.2552 0.4441 0.4441 0.9713 0.9713 1.2891 1.2891 3.1138 3.1138 3.2610 3.2610 4.5001 4.5001 5.1810 5.1810 5.2565 5.2565 5.4065 5.4065 7.3079 7.3079 7.4054 7.4054 14.1632 14.1632 17.8566 17.8566 k = 0.0848-0.1470 0.0000 ( 1135 PWs) bands (ev): -12.9892 -12.9892 -11.2563 -11.2563 0.4097 0.4097 0.9770 0.9770 1.2780 1.2780 3.1801 3.1801 3.3010 3.3010 4.5151 4.5151 5.1862 5.1862 5.2590 5.2590 5.4033 5.4033 7.3289 7.3289 7.4259 7.4259 14.0698 14.0698 17.7585 17.7585 k = 0.0804-0.1392 0.0000 ( 1133 PWs) bands (ev): -13.0141 -13.0141 -11.2575 -11.2575 0.3767 0.3767 0.9831 0.9831 1.2669 1.2669 3.2444 3.2444 3.3406 3.3406 4.5315 4.5315 5.1867 5.1867 5.2600 5.2600 5.4013 5.4013 7.3520 7.3520 7.4456 7.4456 13.9791 13.9791 17.6633 17.6633 k = 0.0759-0.1315 0.0000 ( 1133 PWs) bands (ev): -13.0379 -13.0379 -11.2586 -11.2586 0.3453 0.3453 0.9893 0.9893 1.2559 1.2559 3.3062 3.3062 3.3794 3.3794 4.5493 4.5493 5.1833 5.1833 5.2596 5.2596 5.4002 5.4002 7.3770 7.3770 7.4644 7.4644 13.8914 13.8914 17.5714 17.5714 k = 0.0714-0.1238 0.0000 ( 1133 PWs) bands (ev): -13.0604 -13.0604 -11.2598 -11.2598 0.3154 0.3154 0.9956 0.9956 1.2451 1.2451 3.3652 3.3652 3.4175 3.4175 4.5687 4.5687 5.1769 5.1769 5.2577 5.2577 5.3996 5.3996 7.4035 7.4035 7.4824 7.4824 13.8068 13.8068 17.4830 17.4830 k = 0.0670-0.1160 0.0000 ( 1133 PWs) bands (ev): -13.0818 -13.0818 -11.2609 -11.2609 0.2872 0.2872 1.0020 1.0020 1.2346 1.2346 3.4207 3.4207 3.4549 3.4549 4.5896 4.5896 5.1680 5.1680 5.2543 5.2543 5.3990 5.3990 7.4310 7.4310 7.4994 7.4994 13.7257 13.7257 17.3983 17.3983 k = 0.0625-0.1083 0.0000 ( 1131 PWs) bands (ev): -13.1019 -13.1019 -11.2620 -11.2620 0.2607 0.2607 1.0084 1.0084 1.2245 1.2245 3.4717 3.4717 3.4923 3.4923 4.6121 4.6121 5.1574 5.1574 5.2497 5.2497 5.3980 5.3980 7.4590 7.4590 7.5158 7.5158 13.6483 13.6483 17.3175 17.3175 k = 0.0580-0.1006 0.0000 ( 1133 PWs) bands (ev): -13.1208 -13.1208 -11.2630 -11.2630 0.2358 0.2358 1.0146 1.0146 1.2149 1.2149 3.5158 3.5158 3.5316 3.5316 4.6361 4.6361 5.1455 5.1455 5.2438 5.2438 5.3966 5.3966 7.4867 7.4867 7.5316 7.5316 13.5748 13.5748 17.2410 17.2410 k = 0.0536-0.0928 0.0000 ( 1135 PWs) bands (ev): -13.1383 -13.1383 -11.2640 -11.2640 0.2126 0.2126 1.0207 1.0207 1.2058 1.2058 3.5522 3.5522 3.5733 3.5733 4.6617 4.6617 5.1328 5.1328 5.2367 5.2367 5.3947 5.3947 7.5128 7.5128 7.5478 7.5478 13.5054 13.5054 17.1690 17.1690 k = 0.0491-0.0851 0.0000 ( 1133 PWs) bands (ev): -13.1546 -13.1546 -11.2650 -11.2650 0.1913 0.1913 1.0265 1.0265 1.1973 1.1973 3.5847 3.5847 3.6134 3.6134 4.6886 4.6886 5.1197 5.1197 5.2284 5.2284 5.3922 5.3922 7.5354 7.5354 7.5660 7.5660 13.4405 13.4405 17.1016 17.1016 k = 0.0446-0.0774 0.0000 ( 1135 PWs) bands (ev): -13.1695 -13.1695 -11.2659 -11.2659 0.1716 0.1716 1.0321 1.0321 1.1895 1.1895 3.6146 3.6146 3.6501 3.6501 4.7167 4.7167 5.1065 5.1065 5.2190 5.2190 5.3893 5.3893 7.5527 7.5527 7.5873 7.5873 13.3803 13.3803 17.0392 17.0392 k = 0.0402-0.0696 0.0000 ( 1135 PWs) bands (ev): -13.1830 -13.1830 -11.2667 -11.2667 0.1538 0.1538 1.0372 1.0372 1.1824 1.1824 3.6423 3.6423 3.6831 3.6831 4.7457 4.7457 5.0935 5.0935 5.2084 5.2084 5.3861 5.3861 7.5658 7.5658 7.6105 7.6105 13.3249 13.3249 16.9819 16.9819 k = 0.0357-0.0619 0.0000 ( 1131 PWs) bands (ev): -13.1952 -13.1952 -11.2674 -11.2674 0.1378 0.1378 1.0420 1.0420 1.1760 1.1760 3.6678 3.6678 3.7122 3.7122 4.7752 4.7752 5.0810 5.0810 5.1967 5.1967 5.3828 5.3828 7.5762 7.5762 7.6336 7.6336 13.2747 13.2747 16.9300 16.9300 k = 0.0313-0.0541 0.0000 ( 1131 PWs) bands (ev): -13.2060 -13.2060 -11.2681 -11.2681 0.1237 0.1237 1.0462 1.0462 1.1704 1.1704 3.6908 3.6908 3.7374 3.7374 4.8049 4.8049 5.0694 5.0694 5.1837 5.1837 5.3794 5.3794 7.5848 7.5848 7.6554 7.6554 13.2298 13.2298 16.8836 16.8836 k = 0.0268-0.0464 0.0000 ( 1127 PWs) bands (ev): -13.2153 -13.2153 -11.2687 -11.2687 0.1114 0.1114 1.0499 1.0499 1.1655 1.1655 3.7112 3.7112 3.7590 3.7590 4.8343 4.8343 5.0588 5.0588 5.1697 5.1697 5.3762 5.3762 7.5919 7.5919 7.6752 7.6752 13.1905 13.1905 16.8431 16.8431 k = 0.0223-0.0387 0.0000 ( 1125 PWs) bands (ev): -13.2233 -13.2233 -11.2692 -11.2692 0.1010 0.1010 1.0531 1.0531 1.1615 1.1615 3.7288 3.7288 3.7770 3.7770 4.8629 4.8629 5.0495 5.0495 5.1548 5.1548 5.3732 5.3732 7.5979 7.5979 7.6925 7.6925 13.1569 13.1569 16.8084 16.8084 k = 0.0179-0.0309 0.0000 ( 1123 PWs) bands (ev): -13.2298 -13.2298 -11.2696 -11.2696 0.0924 0.0924 1.0557 1.0557 1.1582 1.1582 3.7435 3.7435 3.7915 3.7915 4.8898 4.8898 5.0419 5.0419 5.1392 5.1392 5.3706 5.3706 7.6026 7.6026 7.7071 7.7071 13.1292 13.1292 16.7799 16.7799 k = 0.0134-0.0232 0.0000 ( 1123 PWs) bands (ev): -13.2348 -13.2348 -11.2699 -11.2699 0.0858 0.0858 1.0577 1.0577 1.1556 1.1556 3.7550 3.7550 3.8026 3.8026 4.9142 4.9142 5.0361 5.0361 5.1237 5.1237 5.3684 5.3684 7.6063 7.6063 7.7186 7.7186 13.1075 13.1075 16.7575 16.7575 k = 0.0089-0.0155 0.0000 ( 1121 PWs) bands (ev): -13.2385 -13.2385 -11.2702 -11.2702 0.0810 0.0810 1.0591 1.0591 1.1538 1.1538 3.7634 3.7634 3.8105 3.8105 4.9344 4.9344 5.0325 5.0325 5.1093 5.1093 5.3668 5.3668 7.6088 7.6088 7.7270 7.7270 13.0920 13.0920 16.7415 16.7415 k = 0.0045-0.0077 0.0000 ( 1121 PWs) bands (ev): -13.2406 -13.2406 -11.2703 -11.2703 0.0781 0.0781 1.0599 1.0599 1.1528 1.1528 3.7685 3.7685 3.8152 3.8152 4.9482 4.9482 5.0310 5.0310 5.0984 5.0984 5.3659 5.3659 7.6104 7.6104 7.7321 7.7321 13.0826 13.0826 16.7318 16.7318 k = 0.0000 0.0000 0.0000 ( 1123 PWs) bands (ev): -13.2414 -13.2414 -11.2704 -11.2704 0.0772 0.0772 1.0602 1.0602 1.1524 1.1524 3.7702 3.7702 3.8167 3.8167 4.9532 4.9532 5.0307 5.0307 5.0941 5.0941 5.3655 5.3655 7.6109 7.6109 7.7338 7.7338 13.0794 13.0794 16.7286 16.7286 k = 0.0000 0.0000 0.0000 ( 1123 PWs) bands (ev): -13.2414 -13.2414 -11.2704 -11.2704 0.0772 0.0772 1.0602 1.0602 1.1524 1.1524 3.7702 3.7702 3.8167 3.8167 4.9532 4.9532 5.0307 5.0307 5.0941 5.0941 5.3655 5.3655 7.6109 7.6109 7.7338 7.7338 13.0794 13.0794 16.7286 16.7286 k = 0.0076-0.0044-0.0016 ( 1122 PWs) bands (ev): -13.2407 -13.2407 -11.2703 -11.2703 0.0781 0.0781 1.0600 1.0600 1.1526 1.1526 3.7687 3.7687 3.8152 3.8152 4.9496 4.9496 5.0287 5.0287 5.0991 5.0991 5.3659 5.3659 7.6101 7.6101 7.7324 7.7324 13.0825 13.0825 16.7317 16.7317 k = 0.0152-0.0088-0.0031 ( 1121 PWs) bands (ev): -13.2385 -13.2385 -11.2702 -11.2702 0.0810 0.0810 1.0597 1.0597 1.1531 1.1531 3.7641 3.7641 3.8108 3.8108 4.9387 4.9387 5.0259 5.0259 5.1109 5.1109 5.3670 5.3670 7.6078 7.6078 7.7285 7.7285 13.0917 13.0917 16.7409 16.7409 k = 0.0227-0.0131-0.0047 ( 1123 PWs) bands (ev): -13.2350 -13.2350 -11.2701 -11.2701 0.0858 0.0858 1.0590 1.0590 1.1540 1.1540 3.7563 3.7563 3.8032 3.8032 4.9211 4.9211 5.0259 5.0259 5.1255 5.1255 5.3688 5.3688 7.6039 7.6039 7.7221 7.7221 13.1070 13.1070 16.7563 16.7563 k = 0.0303-0.0175-0.0062 ( 1122 PWs) bands (ev): -13.2301 -13.2301 -11.2699 -11.2699 0.0924 0.0924 1.0579 1.0579 1.1554 1.1554 3.7455 3.7455 3.7928 3.7928 4.8984 4.8984 5.0294 5.0294 5.1404 5.1404 5.3715 5.3715 7.5982 7.5982 7.7134 7.7134 13.1283 13.1283 16.7777 16.7777 k = 0.0379-0.0219-0.0078 ( 1124 PWs) bands (ev): -13.2237 -13.2237 -11.2696 -11.2696 0.1010 0.1010 1.0562 1.0562 1.1573 1.1573 3.7314 3.7314 3.7796 3.7796 4.8723 4.8723 5.0357 5.0357 5.1545 5.1545 5.3750 5.3750 7.5905 7.5905 7.7026 7.7026 13.1556 13.1556 16.8050 16.8050 k = 0.0455-0.0263-0.0093 ( 1125 PWs) bands (ev): -13.2160 -13.2160 -11.2693 -11.2693 0.1114 0.1114 1.0542 1.0542 1.1599 1.1599 3.7138 3.7138 3.7639 3.7639 4.8441 4.8441 5.0442 5.0442 5.1672 5.1672 5.3793 5.3793 7.5807 7.5807 7.6904 7.6904 13.1886 13.1886 16.8382 16.8382 k = 0.0530-0.0306-0.0109 ( 1127 PWs) bands (ev): -13.2069 -13.2069 -11.2689 -11.2689 0.1237 0.1237 1.0514 1.0514 1.1632 1.1632 3.6925 3.6925 3.7461 3.7461 4.8146 4.8146 5.0544 5.0544 5.1782 5.1782 5.3846 5.3846 7.5682 7.5682 7.6770 7.6770 13.2274 13.2274 16.8770 16.8770 k = 0.0606-0.0350-0.0124 ( 1128 PWs) bands (ev): -13.1964 -13.1964 -11.2685 -11.2685 0.1378 0.1378 1.0481 1.0481 1.1674 1.1674 3.6672 3.6672 3.7264 3.7264 4.7845 4.7845 5.0660 5.0660 5.1874 5.1874 5.3906 5.3906 7.5529 7.5529 7.6632 7.6632 13.2716 13.2716 16.9214 16.9214 k = 0.0682-0.0394-0.0140 ( 1129 PWs) bands (ev): -13.1845 -13.1845 -11.2681 -11.2681 0.1537 0.1537 1.0442 1.0442 1.1724 1.1724 3.6377 3.6377 3.7052 3.7052 4.7541 4.7541 5.0785 5.0785 5.1948 5.1948 5.3972 5.3972 7.5344 7.5344 7.6493 7.6493 13.3211 13.3211 16.9712 16.9712 k = 0.0758-0.0438-0.0155 ( 1133 PWs) bands (ev): -13.1714 -13.1714 -11.2676 -11.2676 0.1713 0.1713 1.0396 1.0396 1.1782 1.1782 3.6038 3.6038 3.6827 3.6827 4.7240 4.7240 5.0916 5.0916 5.2005 5.2005 5.4043 5.4043 7.5127 7.5127 7.6356 7.6356 13.3758 13.3758 17.0261 17.0261 k = 0.0833-0.0481-0.0171 ( 1134 PWs) bands (ev): -13.1568 -13.1568 -11.2670 -11.2670 0.1907 0.1907 1.0344 1.0344 1.1849 1.1849 3.5654 3.5654 3.6592 3.6592 4.6945 4.6945 5.1052 5.1052 5.2047 5.2047 5.4116 5.4116 7.4879 7.4879 7.6225 7.6225 13.4353 13.4353 17.0860 17.0860 k = 0.0909-0.0525-0.0186 ( 1136 PWs) bands (ev): -13.1410 -13.1410 -11.2664 -11.2664 0.2117 0.2117 1.0288 1.0288 1.1924 1.1924 3.5224 3.5224 3.6349 3.6349 4.6658 4.6658 5.1189 5.1189 5.2073 5.2073 5.4188 5.4188 7.4602 7.4602 7.6098 7.6098 13.4996 13.4996 17.1506 17.1506 k = 0.0985-0.0569-0.0202 ( 1132 PWs) bands (ev): -13.1239 -13.1239 -11.2658 -11.2658 0.2344 0.2344 1.0229 1.0229 1.2007 1.2007 3.4749 3.4749 3.6100 3.6100 4.6383 4.6383 5.1324 5.1324 5.2087 5.2087 5.4258 5.4258 7.4303 7.4303 7.5976 7.5976 13.5683 13.5683 17.2198 17.2198 k = 0.1061-0.0613-0.0217 ( 1131 PWs) bands (ev): -13.1055 -13.1055 -11.2651 -11.2651 0.2586 0.2586 1.0166 1.0166 1.2098 1.2098 3.4230 3.4230 3.5845 3.5845 4.6121 4.6121 5.1455 5.1455 5.2091 5.2091 5.4321 5.4321 7.3984 7.3984 7.5857 7.5857 13.6411 13.6411 17.2932 17.2932 k = 0.1136-0.0656-0.0233 ( 1130 PWs) bands (ev): -13.0859 -13.0859 -11.2645 -11.2645 0.2844 0.2844 1.0101 1.0101 1.2196 1.2196 3.3668 3.3668 3.5587 3.5587 4.5872 4.5872 5.1576 5.1576 5.2087 5.2087 5.4377 5.4377 7.3651 7.3651 7.5740 7.5740 13.7180 13.7180 17.3706 17.3706 k = 0.1212-0.0700-0.0249 ( 1131 PWs) bands (ev): -13.0651 -13.0651 -11.2638 -11.2638 0.3115 0.3115 1.0036 1.0036 1.2300 1.2300 3.3065 3.3065 3.5326 3.5326 4.5637 4.5637 5.1680 5.1680 5.2080 5.2080 5.4423 5.4423 7.3307 7.3307 7.5625 7.5625 13.7985 13.7985 17.4518 17.4518 k = 0.1288-0.0744-0.0264 ( 1132 PWs) bands (ev): -13.0431 -13.0431 -11.2631 -11.2631 0.3398 0.3398 0.9972 0.9972 1.2410 1.2410 3.2424 3.2424 3.5064 3.5064 4.5418 4.5418 5.1755 5.1755 5.2082 5.2082 5.4458 5.4458 7.2958 7.2958 7.5512 7.5512 13.8824 13.8824 17.5364 17.5364 k = 0.1364-0.0788-0.0280 ( 1132 PWs) bands (ev): -13.0199 -13.0199 -11.2624 -11.2624 0.3694 0.3694 0.9910 0.9910 1.2526 1.2526 3.1747 3.1747 3.4803 3.4803 4.5212 4.5212 5.1779 5.1779 5.2110 5.2110 5.4480 5.4480 7.2608 7.2608 7.5401 7.5401 13.9695 13.9695 17.6243 17.6243 k = 0.1439-0.0831-0.0295 ( 1133 PWs) bands (ev): -12.9956 -12.9956 -11.2617 -11.2617 0.3999 0.3999 0.9853 0.9853 1.2646 1.2646 3.1037 3.1037 3.4545 3.4545 4.5020 4.5020 5.1750 5.1750 5.2164 5.2164 5.4488 5.4488 7.2261 7.2261 7.5293 7.5293 14.0596 14.0596 17.7152 17.7152 k = 0.1515-0.0875-0.0311 ( 1133 PWs) bands (ev): -12.9702 -12.9702 -11.2611 -11.2611 0.4312 0.4312 0.9804 0.9804 1.2771 1.2771 3.0298 3.0298 3.4289 3.4289 4.4842 4.4842 5.1681 5.1681 5.2228 5.2228 5.4484 5.4484 7.1921 7.1921 7.5187 7.5187 14.1523 14.1523 17.8087 17.8087 k = 0.1591-0.0919-0.0326 ( 1133 PWs) bands (ev): -12.9438 -12.9438 -11.2604 -11.2604 0.4629 0.4629 0.9764 0.9764 1.2899 1.2899 2.9533 2.9533 3.4038 3.4038 4.4674 4.4674 5.1582 5.1582 5.2289 5.2289 5.4466 5.4466 7.1591 7.1591 7.5084 7.5084 14.2475 14.2475 17.9047 17.9047 k = 0.1667-0.0963-0.0342 ( 1133 PWs) bands (ev): -12.9163 -12.9163 -11.2598 -11.2598 0.4949 0.4949 0.9737 0.9737 1.3030 1.3030 2.8745 2.8745 3.3794 3.3794 4.4518 4.4518 5.1455 5.1455 5.2340 5.2340 5.4436 5.4436 7.1276 7.1276 7.4985 7.4985 14.3448 14.3448 18.0028 18.0028 k = 0.1742-0.1006-0.0357 ( 1133 PWs) bands (ev): -12.8879 -12.8879 -11.2592 -11.2592 0.5266 0.5266 0.9728 0.9728 1.3164 1.3164 2.7938 2.7938 3.3556 3.3556 4.4370 4.4370 5.1299 5.1299 5.2377 5.2377 5.4395 5.4395 7.0978 7.0978 7.4890 7.4890 14.4441 14.4441 18.1027 18.1027 k = 0.1818-0.1050-0.0373 ( 1133 PWs) bands (ev): -12.8585 -12.8585 -11.2587 -11.2587 0.5575 0.5575 0.9741 0.9741 1.3298 1.3298 2.7115 2.7115 3.3327 3.3327 4.4230 4.4230 5.1114 5.1114 5.2400 5.2400 5.4344 5.4344 7.0699 7.0699 7.4800 7.4800 14.5451 14.5451 18.2042 18.2042 k = 0.1894-0.1094-0.0388 ( 1131 PWs) bands (ev): -12.8282 -12.8282 -11.2582 -11.2582 0.5869 0.5869 0.9783 0.9783 1.3434 1.3434 2.6280 2.6280 3.3108 3.3108 4.4097 4.4097 5.0896 5.0896 5.2407 5.2407 5.4286 5.4286 7.0442 7.0442 7.4715 7.4715 14.6475 14.6475 18.3070 18.3070 k = 0.1970-0.1138-0.0404 ( 1131 PWs) bands (ev): -12.7971 -12.7971 -11.2578 -11.2578 0.6142 0.6142 0.9861 0.9861 1.3570 1.3570 2.5435 2.5435 3.2900 3.2900 4.3968 4.3968 5.0646 5.0646 5.2396 5.2396 5.4220 5.4220 7.0209 7.0209 7.4637 7.4637 14.7512 14.7512 18.4106 18.4106 k = 0.2045-0.1182-0.0419 ( 1133 PWs) bands (ev): -12.7652 -12.7652 -11.2575 -11.2575 0.6385 0.6385 0.9981 0.9981 1.3705 1.3705 2.4584 2.4584 3.2704 3.2704 4.3843 4.3843 5.0362 5.0362 5.2368 5.2368 5.4150 5.4150 7.0000 7.0000 7.4564 7.4564 14.8560 14.8560 18.5149 18.5149 k = 0.2121-0.1225-0.0435 ( 1132 PWs) bands (ev): -12.7325 -12.7325 -11.2572 -11.2572 0.6593 0.6593 1.0149 1.0149 1.3839 1.3839 2.3732 2.3732 3.2521 3.2521 4.3720 4.3720 5.0044 5.0044 5.2322 5.2322 5.4076 5.4076 6.9816 6.9816 7.4498 7.4498 14.9615 14.9615 18.6195 18.6195 k = 0.2197-0.1269-0.0450 ( 1134 PWs) bands (ev): -12.6991 -12.6991 -11.2571 -11.2571 0.6760 0.6760 1.0369 1.0369 1.3970 1.3970 2.2880 2.2880 3.2352 3.2352 4.3596 4.3596 4.9695 4.9695 5.2257 5.2257 5.3998 5.3998 6.9657 6.9657 7.4439 7.4439 15.0677 15.0677 18.7241 18.7241 k = 0.2273-0.1313-0.0466 ( 1135 PWs) bands (ev): -12.6651 -12.6651 -11.2571 -11.2571 0.6887 0.6887 1.0639 1.0639 1.4099 1.4099 2.2034 2.2034 3.2199 3.2199 4.3470 4.3470 4.9316 4.9316 5.2174 5.2174 5.3917 5.3917 6.9523 6.9523 7.4388 7.4388 15.1743 15.1743 18.8282 18.8282 k = 0.2348-0.1357-0.0482 ( 1137 PWs) bands (ev): -12.6304 -12.6304 -11.2572 -11.2572 0.6975 0.6975 1.0955 1.0955 1.4224 1.4224 2.1196 2.1196 3.2062 3.2062 4.3340 4.3340 4.8911 4.8911 5.2071 5.2071 5.3832 5.3832 6.9413 6.9413 7.4343 7.4343 15.2811 15.2811 18.9314 18.9314 k = 0.2424-0.1400-0.0497 ( 1139 PWs) bands (ev): -12.5953 -12.5953 -11.2575 -11.2575 0.7029 0.7029 1.1310 1.1310 1.4344 1.4344 2.0371 2.0371 3.1943 3.1943 4.3202 4.3202 4.8486 4.8486 5.1950 5.1950 5.3743 5.3743 6.9327 6.9327 7.4306 7.4306 15.3879 15.3879 19.0333 19.0333 k = 0.2500-0.1444-0.0513 ( 1140 PWs) bands (ev): -12.5596 -12.5596 -11.2579 -11.2579 0.7053 0.7053 1.1697 1.1697 1.4460 1.4460 1.9565 1.9565 3.1842 3.1842 4.3053 4.3053 4.8046 4.8046 5.1810 5.1810 5.3650 5.3650 6.9262 6.9262 7.4276 7.4276 15.4946 15.4946 19.1335 19.1335 k = 0.2576-0.1488-0.0528 ( 1139 PWs) bands (ev): -12.5235 -12.5235 -11.2585 -11.2585 0.7052 0.7052 1.2106 1.2106 1.4569 1.4569 1.8783 1.8783 3.1760 3.1760 4.2890 4.2890 4.7598 4.7598 5.1651 5.1651 5.3553 5.3553 6.9217 6.9217 7.4254 7.4254 15.6009 15.6009 19.2312 19.2312 k = 0.2652-0.1532-0.0544 ( 1141 PWs) bands (ev): -12.4871 -12.4871 -11.2593 -11.2593 0.7027 0.7027 1.2530 1.2530 1.4673 1.4673 1.8032 1.8032 3.1698 3.1698 4.2707 4.2707 4.7150 4.7150 5.1473 5.1473 5.3450 5.3450 6.9190 6.9190 7.4239 7.4239 15.7068 15.7068 19.3257 19.3257 k = 0.2727-0.1575-0.0559 ( 1142 PWs) bands (ev): -12.4503 -12.4503 -11.2603 -11.2603 0.6979 0.6979 1.2956 1.2956 1.4770 1.4770 1.7323 1.7323 3.1657 3.1657 4.2500 4.2500 4.6710 4.6710 5.1277 5.1277 5.3340 5.3340 6.9181 6.9181 7.4230 7.4230 15.8119 15.8119 19.4162 19.4162 k = 0.2803-0.1619-0.0575 ( 1140 PWs) bands (ev): -12.4133 -12.4133 -11.2615 -11.2615 0.6907 0.6907 1.3369 1.3369 1.4862 1.4862 1.6676 1.6676 3.1636 3.1636 4.2262 4.2262 4.6289 4.6289 5.1063 5.1063 5.3224 5.3224 6.9188 6.9188 7.4229 7.4229 15.9162 15.9162 19.5012 19.5012 k = 0.2879-0.1663-0.0590 ( 1140 PWs) bands (ev): -12.3761 -12.3761 -11.2630 -11.2630 0.6809 0.6809 1.3731 1.3731 1.4947 1.4947 1.6127 1.6127 3.1637 3.1637 4.1989 4.1989 4.5894 4.5894 5.0832 5.0832 5.3100 5.3100 6.9208 6.9208 7.4233 7.4233 16.0196 16.0196 19.5789 19.5789 k = 0.2955-0.1707-0.0606 ( 1143 PWs) bands (ev): -12.3388 -12.3388 -11.2647 -11.2647 0.6682 0.6682 1.3961 1.3961 1.5025 1.5025 1.5762 1.5762 3.1659 3.1659 4.1676 4.1676 4.5533 4.5533 5.0584 5.0584 5.2967 5.2967 6.9241 6.9241 7.4243 7.4243 16.1217 16.1217 19.6464 19.6464 k = 0.3030-0.1750-0.0621 ( 1140 PWs) bands (ev): -12.3015 -12.3015 -11.2668 -11.2668 0.6521 0.6521 1.3940 1.3940 1.5086 1.5086 1.5716 1.5716 3.1703 3.1703 4.1324 4.1324 4.5211 4.5211 5.0321 5.0321 5.2827 5.2827 6.9285 6.9285 7.4258 7.4258 16.2226 16.2226 19.6994 19.6994 k = 0.3106-0.1794-0.0637 ( 1140 PWs) bands (ev): -12.2642 -12.2642 -11.2691 -11.2691 0.6322 0.6322 1.3700 1.3700 1.5133 1.5133 1.5956 1.5956 3.1768 3.1768 4.0936 4.0936 4.4926 4.4926 5.0042 5.0042 5.2678 5.2678 6.9338 6.9338 7.4277 7.4277 16.3221 16.3221 19.7324 19.7324 k = 0.3182-0.1838-0.0652 ( 1141 PWs) bands (ev): -12.2269 -12.2269 -11.2717 -11.2717 0.6083 0.6083 1.3391 1.3391 1.5177 1.5177 1.6322 1.6322 3.1854 3.1854 4.0516 4.0516 4.4678 4.4678 4.9748 4.9748 5.2520 5.2520 6.9400 6.9400 7.4301 7.4301 16.4201 16.4201 19.7406 19.7406 k = 0.3258-0.1882-0.0668 ( 1140 PWs) bands (ev): -12.1898 -12.1898 -11.2747 -11.2747 0.5802 0.5802 1.3099 1.3099 1.5215 1.5215 1.6734 1.6734 3.1962 3.1962 4.0075 4.0075 4.4461 4.4461 4.9442 4.9442 5.2352 5.2352 6.9470 6.9470 7.4329 7.4329 16.5164 16.5164 19.7240 19.7240 k = 0.3333-0.1925-0.0684 ( 1141 PWs) bands (ev): -12.1529 -12.1529 -11.2781 -11.2781 0.5479 0.5479 1.2857 1.2857 1.5247 1.5247 1.7156 1.7156 3.2089 3.2089 3.9621 3.9621 4.4269 4.4269 4.9123 4.9123 5.2175 5.2175 6.9546 6.9546 7.4360 7.4360 16.6110 16.6110 19.6877 19.6877 k = 0.3409-0.1969-0.0699 ( 1140 PWs) bands (ev): -12.1163 -12.1163 -11.2819 -11.2819 0.5119 0.5119 1.2673 1.2673 1.5272 1.5272 1.7573 1.7573 3.2237 3.2237 3.9165 3.9165 4.4098 4.4098 4.8793 4.8793 5.1990 5.1990 6.9626 6.9626 7.4393 7.4393 16.7037 16.7037 19.6384 19.6384 k = 0.3485-0.2013-0.0715 ( 1138 PWs) bands (ev): -12.0800 -12.0800 -11.2861 -11.2861 0.4728 0.4728 1.2551 1.2551 1.5290 1.5290 1.7976 1.7976 3.2403 3.2403 3.8716 3.8716 4.3943 4.3943 4.8452 4.8452 5.1797 5.1797 6.9711 6.9711 7.4428 7.4428 16.7945 16.7945 19.5812 19.5812 k = 0.3561-0.2057-0.0730 ( 1141 PWs) bands (ev): -12.0442 -12.0442 -11.2907 -11.2907 0.4312 0.4312 1.2486 1.2486 1.5301 1.5301 1.8358 1.8358 3.2587 3.2587 3.8282 3.8282 4.3798 4.3798 4.8102 4.8102 5.1596 5.1596 6.9798 6.9798 7.4465 7.4465 16.8833 16.8833 19.5194 19.5194 k = 0.3636-0.2101-0.0746 ( 1145 PWs) bands (ev): -12.0088 -12.0088 -11.2959 -11.2959 0.3880 0.3880 1.2474 1.2474 1.5307 1.5307 1.8710 1.8710 3.2787 3.2787 3.7872 3.7872 4.3661 4.3661 4.7743 4.7743 5.1388 5.1388 6.9887 6.9887 7.4503 7.4503 16.9699 16.9699 19.4550 19.4550 k = 0.3712-0.2144-0.0761 ( 1145 PWs) bands (ev): -11.9739 -11.9739 -11.3015 -11.3015 0.3440 0.3440 1.2510 1.2510 1.5309 1.5309 1.9029 1.9029 3.3003 3.3003 3.7493 3.7493 4.3528 4.3528 4.7379 4.7379 5.1175 5.1175 6.9977 6.9977 7.4542 7.4542 17.0545 17.0545 19.3895 19.3895 k = 0.3788-0.2188-0.0777 ( 1145 PWs) bands (ev): -11.9396 -11.9396 -11.3077 -11.3077 0.2998 0.2998 1.2587 1.2587 1.5306 1.5306 1.9309 1.9309 3.3233 3.3233 3.7152 3.7152 4.3398 4.3398 4.7008 4.7008 5.0958 5.0958 7.0068 7.0068 7.4581 7.4581 17.1369 17.1369 19.3235 19.3235 k = 0.3864-0.2232-0.0792 ( 1145 PWs) bands (ev): -11.9060 -11.9060 -11.3145 -11.3145 0.2562 0.2562 1.2701 1.2701 1.5299 1.5299 1.9544 1.9544 3.3475 3.3475 3.6856 3.6856 4.3267 4.3267 4.6632 4.6632 5.0739 5.0739 7.0157 7.0157 7.4619 7.4619 17.2171 17.2171 19.2578 19.2578 k = 0.3939-0.2276-0.0808 ( 1144 PWs) bands (ev): -11.8730 -11.8730 -11.3218 -11.3218 0.2135 0.2135 1.2848 1.2848 1.5290 1.5290 1.9729 1.9729 3.3727 3.3727 3.6610 3.6610 4.3135 4.3135 4.6254 4.6254 5.0519 5.0519 7.0246 7.0246 7.4657 7.4657 17.2950 17.2950 19.1927 19.1927 k = 0.4015-0.2319-0.0823 ( 1144 PWs) bands (ev): -11.8408 -11.8408 -11.3298 -11.3298 0.1724 0.1724 1.3024 1.3024 1.5278 1.5278 1.9863 1.9863 3.3986 3.3986 3.6418 3.6418 4.2998 4.2998 4.5875 4.5875 5.0301 5.0301 7.0332 7.0332 7.4694 7.4694 17.3707 17.3707 19.1284 19.1284 k = 0.4091-0.2363-0.0839 ( 1143 PWs) bands (ev): -11.8094 -11.8094 -11.3384 -11.3384 0.1331 0.1331 1.3225 1.3225 1.5265 1.5265 1.9942 1.9942 3.4250 3.4250 3.6284 3.6284 4.2858 4.2858 4.5496 4.5496 5.0086 5.0086 7.0414 7.0414 7.4730 7.4730 17.4441 17.4441 19.0651 19.0651 k = 0.4167-0.2407-0.0854 ( 1141 PWs) bands (ev): -11.7788 -11.7788 -11.3477 -11.3477 0.0961 0.0961 1.3448 1.3448 1.5252 1.5252 1.9966 1.9966 3.4515 3.4515 3.6209 3.6209 4.2712 4.2712 4.5119 4.5119 4.9877 4.9877 7.0493 7.0493 7.4764 7.4764 17.5151 17.5151 19.0031 19.0031 k = 0.4242-0.2451-0.0870 ( 1141 PWs) bands (ev): -11.7490 -11.7490 -11.3578 -11.3578 0.0615 0.0615 1.3690 1.3690 1.5239 1.5239 1.9937 1.9937 3.4778 3.4778 3.6192 3.6192 4.2560 4.2560 4.4746 4.4746 4.9676 4.9676 7.0567 7.0567 7.4797 7.4797 17.5838 17.5838 18.9424 18.9424 k = 0.4318-0.2494-0.0885 ( 1138 PWs) bands (ev): -11.7202 -11.7202 -11.3686 -11.3686 0.0296 0.0296 1.3947 1.3947 1.5227 1.5227 1.9857 1.9857 3.5033 3.5033 3.6232 3.6232 4.2403 4.2403 4.4382 4.4382 4.9486 4.9486 7.0636 7.0636 7.4826 7.4826 17.6499 17.6499 18.8833 18.8833 k = 0.4394-0.2538-0.0901 ( 1137 PWs) bands (ev): -11.6923 -11.6923 -11.3802 -11.3802 0.0006 0.0006 1.4215 1.4215 1.5219 1.5219 1.9731 1.9731 3.5276 3.5276 3.6324 3.6324 4.2242 4.2242 4.4028 4.4028 4.9309 4.9309 7.0699 7.0699 7.4854 7.4854 17.7135 17.7135 18.8259 18.8259 k = 0.4470-0.2582-0.0917 ( 1136 PWs) bands (ev): -11.6654 -11.6654 -11.3926 -11.3926 -0.0253 -0.0253 1.4487 1.4487 1.5219 1.5219 1.9565 1.9565 3.5503 3.5503 3.6459 3.6459 4.2077 4.2077 4.3689 4.3689 4.9148 4.9148 7.0756 7.0756 7.4878 7.4878 17.7743 17.7743 18.7705 18.7705 k = 0.4545-0.2626-0.0932 ( 1133 PWs) bands (ev): -11.6394 -11.6394 -11.4059 -11.4059 -0.0481 -0.0481 1.4746 1.4746 1.5239 1.5239 1.9366 1.9366 3.5713 3.5713 3.6625 3.6625 4.1913 4.1913 4.3371 4.3371 4.9004 4.9004 7.0806 7.0806 7.4900 7.4900 17.8318 17.8318 18.7176 18.7176 k = 0.4621-0.2669-0.0948 ( 1132 PWs) bands (ev): -11.6144 -11.6144 -11.4201 -11.4201 -0.0675 -0.0675 1.4947 1.4947 1.5321 1.5321 1.9144 1.9144 3.5903 3.5903 3.6807 3.6807 4.1753 4.1753 4.3079 4.3079 4.8879 4.8879 7.0850 7.0850 7.4919 7.4919 17.8855 17.8855 18.6677 18.6677 k = 0.4697-0.2713-0.0963 ( 1134 PWs) bands (ev): -11.5905 -11.5905 -11.4351 -11.4351 -0.0835 -0.0835 1.5037 1.5037 1.5507 1.5507 1.8910 1.8910 3.6072 3.6072 3.6990 3.6990 4.1604 4.1604 4.2821 4.2821 4.8774 4.8774 7.0885 7.0885 7.4934 7.4934 17.9344 17.9344 18.6218 18.6218 k = 0.4773-0.2757-0.0979 ( 1136 PWs) bands (ev): -11.5675 -11.5675 -11.4511 -11.4511 -0.0960 -0.0960 1.5064 1.5064 1.5740 1.5740 1.8679 1.8679 3.6213 3.6213 3.7155 3.7155 4.1473 4.1473 4.2605 4.2605 4.8692 4.8692 7.0913 7.0913 7.4946 7.4946 17.9770 17.9770 18.5816 18.5816 k = 0.4848-0.2801-0.0994 ( 1141 PWs) bands (ev): -11.5456 -11.5456 -11.4680 -11.4680 -0.1050 -0.1050 1.5072 1.5072 1.5956 1.5956 1.8474 1.8474 3.6321 3.6321 3.7288 3.7288 4.1369 4.1369 4.2441 4.2441 4.8631 4.8631 7.0933 7.0933 7.4955 7.4955 18.0109 18.0109 18.5494 18.5494 k = 0.4924-0.2844-0.1010 ( 1142 PWs) bands (ev): -11.5247 -11.5247 -11.4859 -11.4859 -0.1105 -0.1105 1.5074 1.5074 1.6113 1.6113 1.8325 1.8325 3.6389 3.6389 3.7375 3.7375 4.1302 4.1302 4.2339 4.2339 4.8594 4.8594 7.0946 7.0946 7.4960 7.4960 18.0332 18.0332 18.5280 18.5280 k = 0.5000-0.2888-0.1025 ( 1144 PWs) bands (ev): -11.5057 -11.5057 -11.5040 -11.5040 -0.1123 -0.1123 1.5074 1.5074 1.6171 1.6171 1.8270 1.8270 3.6413 3.6413 3.7405 3.7405 4.1278 4.1278 4.2304 4.2304 4.8582 4.8582 7.0950 7.0950 7.4962 7.4962 18.0410 18.0410 18.5205 18.5205 k = 0.5000-0.2888 0.2085 ( 1160 PWs) bands (ev): -11.5716 -11.5716 -11.4218 -11.4218 -0.4334 -0.4334 1.2284 1.2284 1.5896 1.5896 2.3628 2.3628 3.5179 3.5179 4.0068 4.0068 4.1042 4.1042 4.2269 4.2269 4.7550 4.7550 7.4852 7.4852 7.6479 7.6479 17.1207 17.1207 17.6958 17.6958 k = 0.4928-0.2846 0.2054 ( 1158 PWs) bands (ev): -11.5736 -11.5736 -11.4208 -11.4208 -0.4315 -0.4315 1.2275 1.2275 1.5897 1.5897 2.3630 2.3630 3.5162 3.5162 4.0031 4.0031 4.1079 4.1079 4.2292 4.2292 4.7558 4.7558 7.4848 7.4848 7.6477 7.6477 17.1197 17.1197 17.6974 17.6974 k = 0.4855-0.2804 0.2024 ( 1158 PWs) bands (ev): -11.5792 -11.5792 -11.4180 -11.4180 -0.4258 -0.4258 1.2249 1.2249 1.5897 1.5897 2.3637 2.3637 3.5109 3.5109 3.9936 3.9936 4.1174 4.1174 4.2360 4.2360 4.7581 4.7581 7.4836 7.4836 7.6468 7.6468 17.1166 17.1166 17.7021 17.7021 k = 0.4783-0.2763 0.1994 ( 1158 PWs) bands (ev): -11.5883 -11.5883 -11.4138 -11.4138 -0.4163 -0.4163 1.2206 1.2206 1.5898 1.5898 2.3648 2.3648 3.5023 3.5023 3.9809 3.9809 4.1302 4.1302 4.2470 4.2470 4.7620 4.7620 7.4816 7.4816 7.6454 7.6454 17.1115 17.1115 17.7098 17.7098 k = 0.4710-0.2721 0.1964 ( 1157 PWs) bands (ev): -11.6002 -11.6002 -11.4085 -11.4085 -0.4031 -0.4031 1.2147 1.2147 1.5899 1.5899 2.3659 2.3659 3.4909 3.4909 3.9671 3.9671 4.1445 4.1445 4.2620 4.2620 4.7673 4.7673 7.4788 7.4788 7.6435 7.6435 17.1043 17.1043 17.7206 17.7206 k = 0.4638-0.2679 0.1934 ( 1155 PWs) bands (ev): -11.6147 -11.6147 -11.4027 -11.4027 -0.3861 -0.3861 1.2074 1.2074 1.5901 1.5901 2.3668 2.3668 3.4769 3.4769 3.9535 3.9535 4.1592 4.1592 4.2805 4.2805 4.7740 4.7740 7.4752 7.4752 7.6411 7.6411 17.0950 17.0950 17.7345 17.7345 k = 0.4565-0.2637 0.1903 ( 1152 PWs) bands (ev): -11.6313 -11.6313 -11.3966 -11.3966 -0.3656 -0.3656 1.1988 1.1988 1.5902 1.5902 2.3672 2.3672 3.4609 3.4609 3.9410 3.9410 4.1737 4.1737 4.3022 4.3022 4.7820 4.7820 7.4709 7.4709 7.6381 7.6381 17.0833 17.0833 17.7513 17.7513 k = 0.4493-0.2595 0.1873 ( 1149 PWs) bands (ev): -11.6497 -11.6497 -11.3903 -11.3903 -0.3414 -0.3414 1.1891 1.1891 1.5902 1.5902 2.3665 2.3665 3.4433 3.4433 3.9303 3.9303 4.1876 4.1876 4.3265 4.3265 4.7912 4.7912 7.4658 7.4658 7.6346 7.6346 17.0693 17.0693 17.7711 17.7711 k = 0.4420-0.2553 0.1843 ( 1149 PWs) bands (ev): -11.6699 -11.6699 -11.3842 -11.3842 -0.3137 -0.3137 1.1785 1.1785 1.5902 1.5902 2.3644 2.3644 3.4245 3.4245 3.9220 3.9220 4.2008 4.2008 4.3530 4.3530 4.8014 4.8014 7.4600 7.4600 7.6306 7.6306 17.0528 17.0528 17.7936 17.7936 k = 0.4348-0.2511 0.1813 ( 1152 PWs) bands (ev): -11.6916 -11.6916 -11.3782 -11.3782 -0.2826 -0.2826 1.1673 1.1673 1.5901 1.5901 2.3604 2.3604 3.4049 3.4049 3.9165 3.9165 4.2132 4.2132 4.3814 4.3814 4.8125 4.8125 7.4534 7.4534 7.6262 7.6262 17.0337 17.0337 17.8190 17.8190 k = 0.4275-0.2470 0.1782 ( 1153 PWs) bands (ev): -11.7148 -11.7148 -11.3725 -11.3725 -0.2482 -0.2482 1.1555 1.1555 1.5899 1.5899 2.3542 2.3542 3.3847 3.3847 3.9143 3.9143 4.2248 4.2248 4.4113 4.4113 4.8245 4.8245 7.4461 7.4461 7.6213 7.6213 17.0119 17.0119 17.8469 17.8469 k = 0.4203-0.2428 0.1752 ( 1154 PWs) bands (ev): -11.7393 -11.7393 -11.3670 -11.3670 -0.2106 -0.2106 1.1435 1.1435 1.5896 1.5896 2.3453 2.3453 3.3644 3.3644 3.9159 3.9159 4.2356 4.2356 4.4424 4.4424 4.8373 4.8373 7.4380 7.4380 7.6159 7.6159 16.9873 16.9873 17.8775 17.8775 k = 0.4130-0.2386 0.1722 ( 1154 PWs) bands (ev): -11.7650 -11.7650 -11.3618 -11.3618 -0.1700 -0.1700 1.1314 1.1314 1.5890 1.5890 2.3336 2.3336 3.3442 3.3442 3.9214 3.9214 4.2456 4.2456 4.4746 4.4746 4.8506 4.8506 7.4293 7.4293 7.6102 7.6102 16.9597 16.9597 17.9104 17.9104 k = 0.4058-0.2344 0.1692 ( 1153 PWs) bands (ev): -11.7919 -11.7919 -11.3569 -11.3569 -0.1265 -0.1265 1.1194 1.1194 1.5882 1.5882 2.3188 2.3188 3.3243 3.3243 3.9311 3.9311 4.2550 4.2550 4.5075 4.5075 4.8644 4.8644 7.4200 7.4200 7.6041 7.6041 16.9289 16.9289 17.9456 17.9456 k = 0.3986-0.2302 0.1662 ( 1155 PWs) bands (ev): -11.8199 -11.8199 -11.3523 -11.3523 -0.0804 -0.0804 1.1078 1.1078 1.5872 1.5872 2.3008 2.3008 3.3048 3.3048 3.9450 3.9450 4.2637 4.2637 4.5410 4.5410 4.8784 4.8784 7.4101 7.4101 7.5976 7.5976 16.8950 16.8950 17.9830 17.9830 k = 0.3913-0.2260 0.1631 ( 1152 PWs) bands (ev): -11.8490 -11.8490 -11.3479 -11.3479 -0.0317 -0.0317 1.0967 1.0967 1.5858 1.5858 2.2796 2.2796 3.2861 3.2861 3.9632 3.9632 4.2718 4.2718 4.5748 4.5748 4.8928 4.8928 7.3996 7.3996 7.5909 7.5909 16.8578 16.8578 18.0222 18.0222 k = 0.3841-0.2218 0.1601 ( 1152 PWs) bands (ev): -11.8791 -11.8791 -11.3438 -11.3438 0.0193 0.0193 1.0862 1.0862 1.5840 1.5840 2.2554 2.2554 3.2681 3.2681 3.9855 3.9855 4.2794 4.2794 4.6088 4.6088 4.9074 4.9074 7.3885 7.3885 7.5839 7.5839 16.8173 16.8173 18.0631 18.0631 k = 0.3768-0.2177 0.1571 ( 1151 PWs) bands (ev): -11.9101 -11.9101 -11.3399 -11.3399 0.0722 0.0722 1.0766 1.0766 1.5819 1.5819 2.2283 2.2283 3.2511 3.2511 4.0117 4.0117 4.2867 4.2867 4.6430 4.6430 4.9221 4.9221 7.3769 7.3769 7.5766 7.5766 16.7733 16.7733 18.1055 18.1055 k = 0.3696-0.2135 0.1541 ( 1149 PWs) bands (ev): -11.9419 -11.9419 -11.3363 -11.3363 0.1267 0.1267 1.0682 1.0682 1.5793 1.5793 2.1986 2.1986 3.2352 3.2352 4.0415 4.0415 4.2936 4.2936 4.6770 4.6770 4.9368 4.9368 7.3649 7.3649 7.5691 7.5691 16.7259 16.7259 18.1491 18.1491 k = 0.3623-0.2093 0.1511 ( 1146 PWs) bands (ev): -11.9745 -11.9745 -11.3329 -11.3329 0.1826 0.1826 1.0610 1.0610 1.5762 1.5762 2.1666 2.1666 3.2206 3.2206 4.0746 4.0746 4.3004 4.3004 4.7110 4.7110 4.9515 4.9515 7.3525 7.3525 7.5615 7.5615 16.6750 16.6750 18.1935 18.1935 k = 0.3551-0.2051 0.1480 ( 1146 PWs) bands (ev): -12.0079 -12.0079 -11.3297 -11.3297 0.2392 0.2392 1.0554 1.0554 1.5726 1.5726 2.1328 2.1328 3.2072 3.2072 4.1106 4.1106 4.3073 4.3073 4.7444 4.7444 4.9661 4.9661 7.3397 7.3397 7.5538 7.5538 16.6206 16.6206 18.2385 18.2385 k = 0.3478-0.2009 0.1450 ( 1148 PWs) bands (ev): -12.0418 -12.0418 -11.3267 -11.3267 0.2962 0.2962 1.0516 1.0516 1.5684 1.5684 2.0975 2.0975 3.1951 3.1951 4.1489 4.1489 4.3144 4.3144 4.7773 4.7773 4.9808 4.9808 7.3267 7.3267 7.5461 7.5461 16.5628 16.5628 18.2835 18.2835 k = 0.3406-0.1967 0.1420 ( 1149 PWs) bands (ev): -12.0764 -12.0764 -11.3238 -11.3238 0.3528 0.3528 1.0499 1.0499 1.5636 1.5636 2.0615 2.0615 3.1846 3.1846 4.1886 4.1886 4.3224 4.3224 4.8096 4.8096 4.9954 4.9954 7.3134 7.3134 7.5383 7.5383 16.5017 16.5017 18.3282 18.3282 k = 0.3333-0.1925 0.1390 ( 1148 PWs) bands (ev): -12.1115 -12.1115 -11.3211 -11.3211 0.4082 0.4082 1.0507 1.0507 1.5583 1.5583 2.0253 2.0253 3.1756 3.1756 4.2282 4.2282 4.3326 4.3326 4.8412 4.8412 5.0100 5.0100 7.3000 7.3000 7.5307 7.5307 16.4372 16.4372 18.3719 18.3719 k = 0.3261-0.1884 0.1360 ( 1147 PWs) bands (ev): -12.1469 -12.1469 -11.3186 -11.3186 0.4617 0.4617 1.0542 1.0542 1.5523 1.5523 1.9896 1.9896 3.1682 3.1682 4.2645 4.2645 4.3477 4.3477 4.8719 4.8719 5.0247 5.0247 7.2865 7.2865 7.5232 7.5232 16.3695 16.3695 18.4143 18.4143 k = 0.3188-0.1842 0.1329 ( 1147 PWs) bands (ev): -12.1828 -12.1828 -11.3162 -11.3162 0.5121 0.5121 1.0607 1.0607 1.5457 1.5457 1.9553 1.9553 3.1624 3.1624 4.2921 4.2921 4.3727 4.3727 4.9017 4.9017 5.0395 5.0395 7.2730 7.2730 7.5159 7.5159 16.2987 16.2987 18.4544 18.4544 k = 0.3116-0.1800 0.1299 ( 1146 PWs) bands (ev): -12.2189 -12.2189 -11.3139 -11.3139 0.5585 0.5585 1.0702 1.0702 1.5385 1.5385 1.9235 1.9235 3.1582 3.1582 4.3093 4.3093 4.4092 4.4092 4.9303 4.9303 5.0545 5.0545 7.2597 7.2597 7.5089 7.5089 16.2250 16.2250 18.4918 18.4918 k = 0.3043-0.1758 0.1269 ( 1143 PWs) bands (ev): -12.2553 -12.2553 -11.3117 -11.3117 0.6000 0.6000 1.0825 1.0825 1.5307 1.5307 1.8956 1.8956 3.1558 3.1558 4.3202 4.3202 4.4527 4.4527 4.9578 4.9578 5.0698 5.0698 7.2465 7.2465 7.5022 7.5022 16.1484 16.1484 18.5255 18.5255 k = 0.2971-0.1716 0.1239 ( 1144 PWs) bands (ev): -12.2918 -12.2918 -11.3096 -11.3096 0.6358 0.6358 1.0966 1.0966 1.5222 1.5222 1.8731 1.8731 3.1551 3.1551 4.3282 4.3282 4.4995 4.4995 4.9839 4.9839 5.0853 5.0853 7.2337 7.2337 7.4959 7.4959 16.0690 16.0690 18.5548 18.5548 k = 0.2899-0.1674 0.1208 ( 1144 PWs) bands (ev): -12.3284 -12.3284 -11.3076 -11.3076 0.6657 0.6657 1.1109 1.1109 1.5130 1.5130 1.8581 1.8581 3.1561 3.1561 4.3349 4.3349 4.5475 4.5475 5.0087 5.0087 5.1011 5.1011 7.2213 7.2213 7.4900 7.4900 15.9872 15.9872 18.5787 18.5787 k = 0.2826-0.1632 0.1178 ( 1140 PWs) bands (ev): -12.3649 -12.3649 -11.3057 -11.3057 0.6901 0.6901 1.1234 1.1234 1.5032 1.5032 1.8526 1.8526 3.1587 3.1587 4.3410 4.3410 4.5957 4.5957 5.0322 5.0322 5.1173 5.1173 7.2095 7.2095 7.4847 7.4847 15.9029 15.9029 18.5966 18.5966 k = 0.2754-0.1591 0.1148 ( 1140 PWs) bands (ev): -12.4015 -12.4015 -11.3039 -11.3039 0.7091 0.7091 1.1317 1.1317 1.4928 1.4928 1.8582 1.8582 3.1630 3.1630 4.3468 4.3468 4.6435 4.6435 5.0546 5.0546 5.1338 5.1338 7.1984 7.1984 7.4799 7.4799 15.8165 15.8165 18.6074 18.6074 k = 0.2681-0.1549 0.1118 ( 1138 PWs) bands (ev): -12.4378 -12.4378 -11.3021 -11.3021 0.7236 0.7236 1.1341 1.1341 1.4817 1.4817 1.8763 1.8763 3.1690 3.1690 4.3525 4.3525 4.6901 4.6901 5.0759 5.0759 5.1504 5.1504 7.1881 7.1881 7.4757 7.4757 15.7281 15.7281 18.6106 18.6106 k = 0.2609-0.1507 0.1088 ( 1136 PWs) bands (ev): -12.4740 -12.4740 -11.3005 -11.3005 0.7342 0.7342 1.1298 1.1298 1.4701 1.4701 1.9068 1.9068 3.1766 3.1766 4.3582 4.3582 4.7350 4.7350 5.0965 5.0965 5.1672 5.1672 7.1788 7.1788 7.4723 7.4723 15.6378 15.6378 18.6057 18.6057 k = 0.2536-0.1465 0.1057 ( 1136 PWs) bands (ev): -12.5100 -12.5100 -11.2988 -11.2988 0.7412 0.7412 1.1191 1.1191 1.4580 1.4580 1.9489 1.9489 3.1857 3.1857 4.3640 4.3640 4.7778 4.7778 5.1165 5.1165 5.1840 5.1840 7.1708 7.1708 7.4696 7.4696 15.5460 15.5460 18.5922 18.5922 k = 0.2464-0.1423 0.1027 ( 1138 PWs) bands (ev): -12.5456 -12.5456 -11.2973 -11.2973 0.7449 0.7449 1.1033 1.1033 1.4455 1.4455 2.0009 2.0009 3.1962 3.1962 4.3699 4.3699 4.8179 4.8179 5.1359 5.1359 5.2009 5.2009 7.1640 7.1640 7.4676 7.4676 15.4527 15.4527 18.5701 18.5701 k = 0.2391-0.1381 0.0997 ( 1136 PWs) bands (ev): -12.5808 -12.5808 -11.2958 -11.2958 0.7455 0.7455 1.0842 1.0842 1.4328 1.4328 2.0611 2.0611 3.2083 3.2083 4.3761 4.3761 4.8550 4.8550 5.1546 5.1546 5.2180 5.2180 7.1587 7.1587 7.4666 7.4666 15.3582 15.3582 18.5397 18.5397 k = 0.2319-0.1339 0.0967 ( 1136 PWs) bands (ev): -12.6156 -12.6156 -11.2943 -11.2943 0.7425 0.7425 1.0635 1.0635 1.4197 1.4197 2.1277 2.1277 3.2217 3.2217 4.3826 4.3826 4.8889 4.8889 5.1722 5.1722 5.2357 5.2357 7.1552 7.1552 7.4663 7.4663 15.2627 15.2627 18.5011 18.5011 k = 0.2246-0.1298 0.0937 ( 1133 PWs) bands (ev): -12.6499 -12.6499 -11.2929 -11.2929 0.7358 0.7358 1.0430 1.0430 1.4066 1.4066 2.1992 2.1992 3.2365 3.2365 4.3895 4.3895 4.9193 4.9193 5.1881 5.1881 5.2545 5.2545 7.1535 7.1535 7.4670 7.4670 15.1664 15.1664 18.4551 18.4551 k = 0.2174-0.1256 0.0906 ( 1133 PWs) bands (ev): -12.6837 -12.6837 -11.2916 -11.2916 0.7248 0.7248 1.0242 1.0242 1.3932 1.3932 2.2744 2.2744 3.2525 3.2525 4.3967 4.3967 4.9463 4.9463 5.2017 5.2017 5.2746 5.2746 7.1538 7.1538 7.4685 7.4685 15.0695 15.0695 18.4022 18.4022 k = 0.2101-0.1214 0.0876 ( 1135 PWs) bands (ev): -12.7168 -12.7168 -11.2903 -11.2903 0.7093 0.7093 1.0083 1.0083 1.3798 1.3798 2.3522 2.3522 3.2696 3.2696 4.4045 4.4045 4.9702 4.9702 5.2126 5.2126 5.2957 5.2957 7.1562 7.1562 7.4709 7.4709 14.9722 14.9722 18.3434 18.3434 k = 0.2029-0.1172 0.0846 ( 1135 PWs) bands (ev): -12.7493 -12.7493 -11.2890 -11.2890 0.6894 0.6894 0.9958 0.9958 1.3663 1.3663 2.4318 2.4318 3.2878 3.2878 4.4128 4.4128 4.9913 4.9913 5.2210 5.2210 5.3174 5.3174 7.1609 7.1609 7.4742 7.4742 14.8748 14.8748 18.2793 18.2793 k = 0.1957-0.1130 0.0816 ( 1132 PWs) bands (ev): -12.7810 -12.7810 -11.2878 -11.2878 0.6654 0.6654 0.9869 0.9869 1.3529 1.3529 2.5125 2.5125 3.3071 3.3071 4.4218 4.4218 5.0099 5.0099 5.2269 5.2269 5.3390 5.3390 7.1681 7.1681 7.4783 7.4783 14.7774 14.7774 18.2110 18.2110 k = 0.1884-0.1088 0.0786 ( 1132 PWs) bands (ev): -12.8121 -12.8121 -11.2866 -11.2866 0.6381 0.6381 0.9814 0.9814 1.3395 1.3395 2.5937 2.5937 3.3272 3.3272 4.4314 4.4314 5.0264 5.0264 5.2307 5.2307 5.3598 5.3598 7.1776 7.1776 7.4833 7.4833 14.6804 14.6804 18.1390 18.1390 k = 0.1812-0.1046 0.0755 ( 1132 PWs) bands (ev): -12.8423 -12.8423 -11.2854 -11.2854 0.6082 0.6082 0.9787 0.9787 1.3263 1.3263 2.6747 2.6747 3.3482 3.3482 4.4417 4.4417 5.0411 5.0411 5.2323 5.2323 5.3791 5.3791 7.1896 7.1896 7.4892 7.4892 14.5839 14.5839 18.0643 18.0643 k = 0.1739-0.1005 0.0725 ( 1132 PWs) bands (ev): -12.8716 -12.8716 -11.2843 -11.2843 0.5765 0.5765 0.9783 0.9783 1.3132 1.3132 2.7552 2.7552 3.3699 3.3699 4.4530 4.4530 5.0543 5.0543 5.2321 5.2321 5.3966 5.3966 7.2040 7.2040 7.4957 7.4957 14.4882 14.4882 17.9875 17.9875 k = 0.1667-0.0963 0.0695 ( 1134 PWs) bands (ev): -12.9001 -12.9001 -11.2832 -11.2832 0.5438 0.5438 0.9796 0.9796 1.3003 1.3003 2.8347 2.8347 3.3923 3.3923 4.4651 4.4651 5.0662 5.0662 5.2301 5.2301 5.4119 5.4119 7.2207 7.2207 7.5030 7.5030 14.3935 14.3935 17.9093 17.9093 k = 0.1594-0.0921 0.0665 ( 1133 PWs) bands (ev): -12.9277 -12.9277 -11.2822 -11.2822 0.5106 0.5106 0.9824 0.9824 1.2878 1.2878 2.9128 2.9128 3.4153 3.4153 4.4783 4.4783 5.0769 5.0769 5.2266 5.2266 5.4248 5.4248 7.2396 7.2396 7.5110 7.5110 14.3000 14.3000 17.8303 17.8303 k = 0.1522-0.0879 0.0634 ( 1135 PWs) bands (ev): -12.9543 -12.9543 -11.2812 -11.2812 0.4773 0.4773 0.9862 0.9862 1.2755 1.2755 2.9889 2.9889 3.4387 3.4387 4.4926 4.4926 5.0867 5.0867 5.2216 5.2216 5.4352 5.4352 7.2604 7.2604 7.5195 7.5195 14.2080 14.2080 17.7511 17.7511 k = 0.1449-0.0837 0.0604 ( 1138 PWs) bands (ev): -12.9799 -12.9799 -11.2803 -11.2803 0.4443 0.4443 0.9907 0.9907 1.2636 1.2636 3.0629 3.0629 3.4625 3.4625 4.5080 4.5080 5.0955 5.0955 5.2154 5.2154 5.4430 5.4430 7.2830 7.2830 7.5287 7.5287 14.1178 14.1178 17.6723 17.6723 k = 0.1377-0.0795 0.0574 ( 1138 PWs) bands (ev): -13.0044 -13.0044 -11.2793 -11.2793 0.4119 0.4119 0.9958 0.9958 1.2522 1.2522 3.1343 3.1343 3.4866 3.4866 4.5248 4.5248 5.1033 5.1033 5.2082 5.2082 5.4483 5.4483 7.3071 7.3071 7.5383 7.5383 14.0296 14.0296 17.5942 17.5942 k = 0.1304-0.0753 0.0544 ( 1138 PWs) bands (ev): -13.0279 -13.0279 -11.2785 -11.2785 0.3804 0.3804 1.0013 1.0013 1.2412 1.2412 3.2028 3.2028 3.5107 3.5107 4.5429 4.5429 5.1101 5.1101 5.2003 5.2003 5.4511 5.4511 7.3324 7.3324 7.5483 7.5483 13.9437 13.9437 17.5175 17.5175 k = 0.1232-0.0712 0.0514 ( 1137 PWs) bands (ev): -13.0503 -13.0503 -11.2776 -11.2776 0.3498 0.3498 1.0070 1.0070 1.2307 1.2307 3.2680 3.2680 3.5350 3.5350 4.5625 4.5625 5.1155 5.1155 5.1921 5.1921 5.4517 5.4517 7.3583 7.3583 7.5588 7.5588 13.8604 13.8604 17.4424 17.4424 k = 0.1159-0.0670 0.0483 ( 1136 PWs) bands (ev): -13.0715 -13.0715 -11.2768 -11.2768 0.3205 0.3205 1.0128 1.0128 1.2208 1.2208 3.3297 3.3297 3.5592 3.5592 4.5836 4.5836 5.1189 5.1189 5.1844 5.1844 5.4502 5.4502 7.3847 7.3847 7.5696 7.5696 13.7798 13.7798 17.3694 17.3694 k = 0.1087-0.0628 0.0453 ( 1134 PWs) bands (ev): -13.0916 -13.0916 -11.2761 -11.2761 0.2925 0.2925 1.0185 1.0185 1.2115 1.2115 3.3875 3.3875 3.5832 3.5832 4.6061 4.6061 5.1198 5.1198 5.1778 5.1778 5.4469 5.4469 7.4110 7.4110 7.5808 7.5808 13.7023 13.7023 17.2989 17.2989 k = 0.1014-0.0586 0.0423 ( 1132 PWs) bands (ev): -13.1106 -13.1106 -11.2753 -11.2753 0.2658 0.2658 1.0241 1.0241 1.2028 1.2028 3.4413 3.4413 3.6069 3.6069 4.6301 4.6301 5.1173 5.1173 5.1734 5.1734 5.4419 5.4419 7.4370 7.4370 7.5923 7.5923 13.6282 13.6282 17.2313 17.2313 k = 0.0942-0.0544 0.0393 ( 1128 PWs) bands (ev): -13.1283 -13.1283 -11.2747 -11.2747 0.2407 0.2407 1.0295 1.0295 1.1948 1.1948 3.4910 3.4910 3.6302 3.6302 4.6553 4.6553 5.1115 5.1115 5.1712 5.1712 5.4357 5.4357 7.4620 7.4620 7.6043 7.6043 13.5577 13.5577 17.1668 17.1668 k = 0.0870-0.0502 0.0363 ( 1129 PWs) bands (ev): -13.1448 -13.1448 -11.2741 -11.2741 0.2172 0.2172 1.0346 1.0346 1.1875 1.1875 3.5362 3.5362 3.6529 3.6529 4.6818 4.6818 5.1029 5.1029 5.1704 5.1704 5.4284 5.4284 7.4857 7.4857 7.6165 7.6165 13.4910 13.4910 17.1057 17.1057 k = 0.0797-0.0460 0.0332 ( 1129 PWs) bands (ev): -13.1600 -13.1600 -11.2735 -11.2735 0.1954 0.1954 1.0393 1.0393 1.1809 1.1809 3.5771 3.5771 3.6750 3.6750 4.7093 4.7093 5.0928 5.0928 5.1701 5.1701 5.4204 5.4204 7.5076 7.5076 7.6292 7.6292 13.4285 13.4285 17.0484 17.0484 k = 0.0725-0.0419 0.0302 ( 1128 PWs) bands (ev): -13.1740 -13.1740 -11.2729 -11.2729 0.1752 0.1752 1.0435 1.0435 1.1750 1.1750 3.6136 3.6136 3.6962 3.6962 4.7375 4.7375 5.0819 5.0819 5.1694 5.1694 5.4121 5.4121 7.5275 7.5275 7.6424 7.6424 13.3705 13.3705 16.9952 16.9952 k = 0.0652-0.0377 0.0272 ( 1127 PWs) bands (ev): -13.1867 -13.1867 -11.2725 -11.2725 0.1569 0.1569 1.0472 1.0472 1.1699 1.1699 3.6457 3.6457 3.7165 3.7165 4.7663 4.7663 5.0709 5.0709 5.1677 5.1677 5.4038 5.4038 7.5450 7.5450 7.6557 7.6557 13.3171 13.3171 16.9462 16.9462 k = 0.0580-0.0335 0.0242 ( 1126 PWs) bands (ev): -13.1981 -13.1981 -11.2720 -11.2720 0.1403 0.1403 1.0504 1.0504 1.1656 1.1656 3.6736 3.6736 3.7356 3.7356 4.7951 4.7951 5.0602 5.0602 5.1644 5.1644 5.3958 5.3958 7.5602 7.5602 7.6691 7.6691 13.2686 13.2686 16.9017 16.9017 k = 0.0507-0.0293 0.0211 ( 1125 PWs) bands (ev): -13.2082 -13.2082 -11.2716 -11.2716 0.1257 0.1257 1.0531 1.0531 1.1620 1.1620 3.6974 3.6974 3.7533 3.7533 4.8238 4.8238 5.0502 5.0502 5.1593 5.1593 5.3885 5.3885 7.5731 7.5731 7.6822 7.6822 13.2252 13.2252 16.8619 16.8619 k = 0.0435-0.0251 0.0181 ( 1123 PWs) bands (ev): -13.2170 -13.2170 -11.2713 -11.2713 0.1129 0.1129 1.0553 1.0553 1.1591 1.1591 3.7174 3.7174 3.7693 3.7693 4.8517 4.8517 5.0414 5.0414 5.1523 5.1523 5.3821 5.3821 7.5838 7.5838 7.6946 7.6946 13.1871 13.1871 16.8271 16.8271 k = 0.0362-0.0209 0.0151 ( 1121 PWs) bands (ev): -13.2244 -13.2244 -11.2710 -11.2710 0.1020 0.1020 1.0570 1.0570 1.1568 1.1568 3.7340 3.7340 3.7834 3.7834 4.8783 4.8783 5.0341 5.0341 5.1432 5.1432 5.3767 5.3767 7.5924 7.5924 7.7058 7.7058 13.1546 13.1546 16.7973 16.7973 k = 0.0290-0.0167 0.0121 ( 1121 PWs) bands (ev): -13.2305 -13.2305 -11.2708 -11.2708 0.0931 0.0931 1.0583 1.0583 1.1551 1.1551 3.7472 3.7472 3.7952 3.7952 4.9027 4.9027 5.0288 5.0288 5.1323 5.1323 5.3725 5.3725 7.5993 7.5993 7.7155 7.7155 13.1277 13.1277 16.7727 16.7727 k = 0.0217-0.0126 0.0091 ( 1124 PWs) bands (ev): -13.2353 -13.2353 -11.2706 -11.2706 0.0862 0.0862 1.0592 1.0592 1.1538 1.1538 3.7573 3.7573 3.8045 3.8045 4.9238 4.9238 5.0261 5.0261 5.1203 5.1203 5.3693 5.3693 7.6044 7.6044 7.7233 7.7233 13.1067 13.1067 16.7535 16.7535 k = 0.0145-0.0084 0.0060 ( 1124 PWs) bands (ev): -13.2387 -13.2387 -11.2705 -11.2705 0.0812 0.0812 1.0597 1.0597 1.1530 1.1530 3.7645 3.7645 3.8112 3.8112 4.9400 4.9400 5.0264 5.0264 5.1081 5.1081 5.3672 5.3672 7.6080 7.6080 7.7291 7.7291 13.0916 13.0916 16.7397 16.7397 k = 0.0072-0.0042 0.0030 ( 1122 PWs) bands (ev): -13.2407 -13.2407 -11.2704 -11.2704 0.0782 0.0782 1.0601 1.0601 1.1526 1.1526 3.7688 3.7688 3.8154 3.8154 4.9499 4.9499 5.0290 5.0290 5.0982 5.0982 5.3659 5.3659 7.6102 7.6102 7.7326 7.7326 13.0825 13.0825 16.7314 16.7314 k = 0.0000 0.0000 0.0000 ( 1123 PWs) bands (ev): -13.2414 -13.2414 -11.2704 -11.2704 0.0772 0.0772 1.0602 1.0602 1.1524 1.1524 3.7702 3.7702 3.8167 3.8167 4.9532 4.9532 5.0307 5.0307 5.0941 5.0941 5.3655 5.3655 7.6109 7.6109 7.7338 7.7338 13.0794 13.0794 16.7286 16.7286 Writing output data file NiO2.save init_run : 0.12s CPU 0.31s WALL ( 1 calls) electrons : 60.50s CPU 62.22s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 60.48s CPU 62.20s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 536 calls) cegterg : 55.75s CPU 57.00s WALL ( 618 calls) Called by sum_band: Called by *egterg: h_psi : 25.82s CPU 26.78s WALL ( 10271 calls) s_psi : 0.88s CPU 0.97s WALL ( 10271 calls) g_psi : 0.05s CPU 0.06s WALL ( 9117 calls) cdiaghg : 28.41s CPU 28.69s WALL ( 9653 calls) cegterg:over : 1.66s CPU 1.75s WALL ( 9117 calls) cegterg:upda : 1.19s CPU 1.16s WALL ( 9117 calls) cegterg:last : 0.60s CPU 0.66s WALL ( 1666 calls) cdiaghg:chol : 1.37s CPU 1.45s WALL ( 9653 calls) cdiaghg:inve : 0.60s CPU 0.59s WALL ( 9653 calls) cdiaghg:para : 1.77s CPU 1.78s WALL ( 19306 calls) Called by h_psi: h_psi:vloc : 23.36s CPU 24.30s WALL ( 10271 calls) h_psi:vnl : 2.42s CPU 2.44s WALL ( 10271 calls) add_vuspsi : 1.26s CPU 1.25s WALL ( 10271 calls) General routines calbec : 1.13s CPU 1.16s WALL ( 10271 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 22.05s CPU 22.87s WALL ( 612536 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.13s WALL ( 1072 calls) Parallel routines fft_scatter : 11.27s CPU 11.73s WALL ( 612559 calls) PWSCF : 1m11.24s CPU 1m38.74s WALL This run was terminated on: 20:59: 1 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. 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