Program PWSCF v.5.1.1 starts on 1Jun2015 at 3:17:44 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 13 7 2 426 185 31 Max 14 8 3 433 197 37 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: /home/autes/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: /home/autes/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: E 1 i 2 -E -1 -i -2 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 0.5150405 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 0.3459034), 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 -0.1648753 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 0.1762374 0.6162039), wk = 0.0018657 k( 248) = ( 0.1839000 0.1838999 0.6212563), wk = 0.0018657 k( 249) = ( 0.1915624 0.1915624 0.6263086), 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 0.3750390 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 -0.1026931 -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 0.4855072), 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 0.3913043), 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 0.2028985), 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 0.0144927), 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 0.02 Mb ( 52, 30) NL pseudopotentials 0.02 Mb ( 26, 62) Each V/rho on FFT grid 0.03 Mb ( 2048) Each G-vector array 0.00 Mb ( 430) G-vector shells 0.00 Mb ( 406) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.10 Mb ( 52, 120) Each subspace H/S matrix 0.22 Mb ( 120, 120) 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 42.6 secs Computing kpt #: 2 total cpu time spent up to now is 43.0 secs Computing kpt #: 3 total cpu time spent up to now is 43.3 secs Computing kpt #: 4 total cpu time spent up to now is 43.5 secs Computing kpt #: 5 total cpu time spent up to now is 43.8 secs Computing kpt #: 6 total cpu time spent up to now is 44.1 secs Computing kpt #: 7 total cpu time spent up to now is 44.4 secs Computing kpt #: 8 total cpu time spent up to now is 44.7 secs Computing kpt #: 9 total cpu time spent up to now is 45.0 secs Computing kpt #: 10 total cpu time spent up to now is 45.3 secs Computing kpt #: 11 total cpu time spent up to now is 45.6 secs Computing kpt #: 12 total cpu time spent up to now is 45.9 secs Computing kpt #: 13 total cpu time spent up to now is 46.2 secs Computing kpt #: 14 total cpu time spent up to now is 46.6 secs Computing kpt #: 15 total cpu time spent up to now is 46.9 secs Computing kpt #: 16 total cpu time spent up to now is 47.2 secs Computing kpt #: 17 total cpu time spent up to now is 47.6 secs Computing kpt #: 18 total cpu time spent up to now is 47.9 secs Computing kpt #: 19 total cpu time spent up to now is 48.2 secs Computing kpt #: 20 total cpu time spent up to now is 48.6 secs Computing kpt #: 21 total cpu time spent up to now is 48.9 secs Computing kpt #: 22 total cpu time spent up to now is 49.3 secs Computing kpt #: 23 total cpu time spent up to now is 49.7 secs Computing kpt #: 24 total cpu time spent up to now is 50.0 secs Computing kpt #: 25 total cpu time spent up to now is 50.4 secs Computing kpt #: 26 total cpu time spent up to now is 50.8 secs Computing kpt #: 27 total cpu time spent up to now is 51.2 secs Computing kpt #: 28 total cpu time spent up to now is 51.7 secs Computing kpt #: 29 total cpu time spent up to now is 52.0 secs Computing kpt #: 30 total cpu time spent up to now is 52.5 secs Computing kpt #: 31 total cpu time spent up to now is 52.8 secs Computing kpt #: 32 total cpu time spent up to now is 53.3 secs Computing kpt #: 33 total cpu time spent up to now is 53.7 secs Computing kpt #: 34 total cpu time spent up to now is 54.0 secs Computing kpt #: 35 total cpu time spent up to now is 54.4 secs Computing kpt #: 36 total cpu time spent up to now is 54.8 secs Computing kpt #: 37 total cpu time spent up to now is 55.2 secs Computing kpt #: 38 total cpu time spent up to now is 55.5 secs Computing kpt #: 39 total cpu time spent up to now is 55.8 secs Computing kpt #: 40 total cpu time spent up to now is 56.2 secs Computing kpt #: 41 total cpu time spent up to now is 56.5 secs Computing kpt #: 42 total cpu time spent up to now is 56.9 secs Computing kpt #: 43 total cpu time spent up to now is 57.2 secs Computing kpt #: 44 total cpu time spent up to now is 57.6 secs Computing kpt #: 45 total cpu time spent up to now is 57.9 secs Computing kpt #: 46 total cpu time spent up to now is 58.3 secs Computing kpt #: 47 total cpu time spent up to now is 58.7 secs Computing kpt #: 48 total cpu time spent up to now is 59.1 secs Computing kpt #: 49 total cpu time spent up to now is 59.4 secs Computing kpt #: 50 total cpu time spent up to now is 59.8 secs Computing kpt #: 51 total cpu time spent up to now is 60.1 secs Computing kpt #: 52 total cpu time spent up to now is 60.5 secs Computing kpt #: 53 total cpu time spent up to now is 60.8 secs Computing kpt #: 54 total cpu time spent up to now is 61.2 secs Computing kpt #: 55 total cpu time spent up to now is 61.5 secs Computing kpt #: 56 total cpu time spent up to now is 61.9 secs Computing kpt #: 57 total cpu time spent up to now is 62.2 secs Computing kpt #: 58 total cpu time spent up to now is 62.6 secs Computing kpt #: 59 total cpu time spent up to now is 62.9 secs Computing kpt #: 60 total cpu time spent up to now is 63.3 secs Computing kpt #: 61 total cpu time spent up to now is 63.7 secs Computing kpt #: 62 total cpu time spent up to now is 64.0 secs Computing kpt #: 63 total cpu time spent up to now is 64.3 secs Computing kpt #: 64 total cpu time spent up to now is 64.7 secs Computing kpt #: 65 total cpu time spent up to now is 65.0 secs Computing kpt #: 66 total cpu time spent up to now is 65.3 secs Computing kpt #: 67 total cpu time spent up to now is 65.6 secs Computing kpt #: 68 total cpu time spent up to now is 66.0 secs Computing kpt #: 69 total cpu time spent up to now is 66.3 secs Computing kpt #: 70 total cpu time spent up to now is 66.6 secs Computing kpt #: 71 total cpu time spent up to now is 66.8 secs Computing kpt #: 72 total cpu time spent up to now is 67.1 secs Computing kpt #: 73 total cpu time spent up to now is 67.5 secs Computing kpt #: 74 total cpu time spent up to now is 67.8 secs Computing kpt #: 75 total cpu time spent up to now is 68.1 secs Computing kpt #: 76 total cpu time spent up to now is 68.4 secs Computing kpt #: 77 total cpu time spent up to now is 68.8 secs Computing kpt #: 78 total cpu time spent up to now is 69.1 secs Computing kpt #: 79 total cpu time spent up to now is 69.5 secs Computing kpt #: 80 total cpu time spent up to now is 69.8 secs Computing kpt #: 81 total cpu time spent up to now is 70.2 secs Computing kpt #: 82 total cpu time spent up to now is 70.5 secs Computing kpt #: 83 total cpu time spent up to now is 70.9 secs Computing kpt #: 84 total cpu time spent up to now is 71.3 secs Computing kpt #: 85 total cpu time spent up to now is 71.6 secs Computing kpt #: 86 total cpu time spent up to now is 71.9 secs Computing kpt #: 87 total cpu time spent up to now is 72.3 secs Computing kpt #: 88 total cpu time spent up to now is 72.6 secs Computing kpt #: 89 total cpu time spent up to now is 73.0 secs Computing kpt #: 90 total cpu time spent up to now is 73.3 secs Computing kpt #: 91 total cpu time spent up to now is 73.6 secs Computing kpt #: 92 total cpu time spent up to now is 74.0 secs Computing kpt #: 93 total cpu time spent up to now is 74.3 secs Computing kpt #: 94 total cpu time spent up to now is 74.7 secs Computing kpt #: 95 total cpu time spent up to now is 75.0 secs Computing kpt #: 96 total cpu time spent up to now is 75.4 secs Computing kpt #: 97 total cpu time spent up to now is 75.7 secs Computing kpt #: 98 total cpu time spent up to now is 76.2 secs Computing kpt #: 99 total cpu time spent up to now is 76.5 secs Computing kpt #: 100 total cpu time spent up to now is 76.9 secs Computing kpt #: 101 total cpu time spent up to now is 77.3 secs Computing kpt #: 102 total cpu time spent up to now is 77.7 secs Computing kpt #: 103 total cpu time spent up to now is 78.0 secs Computing kpt #: 104 total cpu time spent up to now is 78.3 secs Computing kpt #: 105 total cpu time spent up to now is 78.7 secs Computing kpt #: 106 total cpu time spent up to now is 79.0 secs Computing kpt #: 107 total cpu time spent up to now is 79.4 secs Computing kpt #: 108 total cpu time spent up to now is 79.7 secs Computing kpt #: 109 total cpu time spent up to now is 80.0 secs Computing kpt #: 110 total cpu time spent up to now is 80.3 secs Computing kpt #: 111 total cpu time spent up to now is 80.7 secs Computing kpt #: 112 total cpu time spent up to now is 81.0 secs Computing kpt #: 113 total cpu time spent up to now is 81.4 secs Computing kpt #: 114 total cpu time spent up to now is 81.7 secs Computing kpt #: 115 total cpu time spent up to now is 82.1 secs Computing kpt #: 116 total cpu time spent up to now is 82.5 secs Computing kpt #: 117 total cpu time spent up to now is 82.9 secs Computing kpt #: 118 total cpu time spent up to now is 83.2 secs Computing kpt #: 119 total cpu time spent up to now is 83.5 secs Computing kpt #: 120 total cpu time spent up to now is 83.9 secs Computing kpt #: 121 total cpu time spent up to now is 84.2 secs Computing kpt #: 122 total cpu time spent up to now is 84.6 secs Computing kpt #: 123 total cpu time spent up to now is 84.9 secs Computing kpt #: 124 total cpu time spent up to now is 85.3 secs Computing kpt #: 125 total cpu time spent up to now is 85.7 secs Computing kpt #: 126 total cpu time spent up to now is 86.1 secs Computing kpt #: 127 total cpu time spent up to now is 86.4 secs Computing kpt #: 128 total cpu time spent up to now is 86.8 secs Computing kpt #: 129 total cpu time spent up to now is 87.2 secs Computing kpt #: 130 total cpu time spent up to now is 87.7 secs Computing kpt #: 131 total cpu time spent up to now is 88.2 secs Computing kpt #: 132 total cpu time spent up to now is 88.6 secs Computing kpt #: 133 total cpu time spent up to now is 89.0 secs Computing kpt #: 134 total cpu time spent up to now is 89.4 secs Computing kpt #: 135 total cpu time spent up to now is 89.8 secs Computing kpt #: 136 total cpu time spent up to now is 90.1 secs Computing kpt #: 137 total cpu time spent up to now is 90.5 secs Computing kpt #: 138 total cpu time spent up to now is 90.9 secs Computing kpt #: 139 total cpu time spent up to now is 91.3 secs Computing kpt #: 140 total cpu time spent up to now is 91.7 secs Computing kpt #: 141 total cpu time spent up to now is 92.3 secs Computing kpt #: 142 total cpu time spent up to now is 92.7 secs Computing kpt #: 143 total cpu time spent up to now is 93.1 secs Computing kpt #: 144 total cpu time spent up to now is 93.6 secs Computing kpt #: 145 total cpu time spent up to now is 94.3 secs Computing kpt #: 146 total cpu time spent up to now is 94.9 secs Computing kpt #: 147 total cpu time spent up to now is 95.4 secs Computing kpt #: 148 total cpu time spent up to now is 95.8 secs Computing kpt #: 149 total cpu time spent up to now is 96.3 secs Computing kpt #: 150 total cpu time spent up to now is 96.8 secs Computing kpt #: 151 total cpu time spent up to now is 97.4 secs Computing kpt #: 152 total cpu time spent up to now is 97.9 secs Computing kpt #: 153 total cpu time spent up to now is 98.4 secs Computing kpt #: 154 total cpu time spent up to now is 98.9 secs Computing kpt #: 155 total cpu time spent up to now is 99.5 secs Computing kpt #: 156 total cpu time spent up to now is 100.0 secs Computing kpt #: 157 total cpu time spent up to now is 100.7 secs Computing kpt #: 158 total cpu time spent up to now is 101.6 secs Computing kpt #: 159 total cpu time spent up to now is 102.2 secs Computing kpt #: 160 total cpu time spent up to now is 102.7 secs Computing kpt #: 161 total cpu time spent up to now is 103.3 secs Computing kpt #: 162 total cpu time spent up to now is 103.9 secs Computing kpt #: 163 total cpu time spent up to now is 104.4 secs Computing kpt #: 164 total cpu time spent up to now is 104.9 secs Computing kpt #: 165 total cpu time spent up to now is 105.4 secs Computing kpt #: 166 total cpu time spent up to now is 106.0 secs Computing kpt #: 167 total cpu time spent up to now is 106.5 secs Computing kpt #: 168 total cpu time spent up to now is 106.9 secs Computing kpt #: 169 total cpu time spent up to now is 107.4 secs Computing kpt #: 170 total cpu time spent up to now is 107.8 secs Computing kpt #: 171 total cpu time spent up to now is 108.2 secs Computing kpt #: 172 total cpu time spent up to now is 108.5 secs Computing kpt #: 173 total cpu time spent up to now is 108.9 secs Computing kpt #: 174 total cpu time spent up to now is 109.2 secs Computing kpt #: 175 total cpu time spent up to now is 109.7 secs Computing kpt #: 176 total cpu time spent up to now is 110.0 secs Computing kpt #: 177 total cpu time spent up to now is 110.4 secs Computing kpt #: 178 total cpu time spent up to now is 110.7 secs Computing kpt #: 179 total cpu time spent up to now is 111.0 secs Computing kpt #: 180 total cpu time spent up to now is 111.4 secs Computing kpt #: 181 total cpu time spent up to now is 111.8 secs Computing kpt #: 182 total cpu time spent up to now is 112.2 secs Computing kpt #: 183 total cpu time spent up to now is 112.5 secs Computing kpt #: 184 total cpu time spent up to now is 112.9 secs Computing kpt #: 185 total cpu time spent up to now is 113.3 secs Computing kpt #: 186 total cpu time spent up to now is 113.6 secs Computing kpt #: 187 total cpu time spent up to now is 113.9 secs Computing kpt #: 188 total cpu time spent up to now is 114.2 secs Computing kpt #: 189 total cpu time spent up to now is 114.5 secs Computing kpt #: 190 total cpu time spent up to now is 114.9 secs Computing kpt #: 191 total cpu time spent up to now is 115.2 secs Computing kpt #: 192 total cpu time spent up to now is 115.5 secs Computing kpt #: 193 total cpu time spent up to now is 115.8 secs Computing kpt #: 194 total cpu time spent up to now is 116.1 secs Computing kpt #: 195 total cpu time spent up to now is 116.3 secs Computing kpt #: 196 total cpu time spent up to now is 116.6 secs Computing kpt #: 197 total cpu time spent up to now is 116.9 secs Computing kpt #: 198 total cpu time spent up to now is 117.1 secs Computing kpt #: 199 total cpu time spent up to now is 117.4 secs Computing kpt #: 200 total cpu time spent up to now is 117.7 secs Computing kpt #: 201 total cpu time spent up to now is 118.0 secs Computing kpt #: 202 total cpu time spent up to now is 118.3 secs Computing kpt #: 203 total cpu time spent up to now is 118.6 secs Computing kpt #: 204 total cpu time spent up to now is 118.9 secs Computing kpt #: 205 total cpu time spent up to now is 119.2 secs Computing kpt #: 206 total cpu time spent up to now is 119.4 secs Computing kpt #: 207 total cpu time spent up to now is 119.7 secs Computing kpt #: 208 total cpu time spent up to now is 119.9 secs Computing kpt #: 209 total cpu time spent up to now is 120.3 secs Computing kpt #: 210 total cpu time spent up to now is 120.5 secs Computing kpt #: 211 total cpu time spent up to now is 120.8 secs Computing kpt #: 212 total cpu time spent up to now is 121.0 secs Computing kpt #: 213 total cpu time spent up to now is 121.2 secs Computing kpt #: 214 total cpu time spent up to now is 121.5 secs Computing kpt #: 215 total cpu time spent up to now is 121.7 secs Computing kpt #: 216 total cpu time spent up to now is 122.0 secs Computing kpt #: 217 total cpu time spent up to now is 122.2 secs Computing kpt #: 218 total cpu time spent up to now is 122.4 secs Computing kpt #: 219 total cpu time spent up to now is 122.7 secs Computing kpt #: 220 total cpu time spent up to now is 122.9 secs Computing kpt #: 221 total cpu time spent up to now is 123.2 secs Computing kpt #: 222 total cpu time spent up to now is 123.5 secs Computing kpt #: 223 total cpu time spent up to now is 123.8 secs Computing kpt #: 224 total cpu time spent up to now is 124.1 secs Computing kpt #: 225 total cpu time spent up to now is 124.4 secs Computing kpt #: 226 total cpu time spent up to now is 124.7 secs Computing kpt #: 227 total cpu time spent up to now is 124.9 secs Computing kpt #: 228 total cpu time spent up to now is 125.2 secs Computing kpt #: 229 total cpu time spent up to now is 125.4 secs Computing kpt #: 230 total cpu time spent up to now is 125.7 secs Computing kpt #: 231 total cpu time spent up to now is 125.9 secs Computing kpt #: 232 total cpu time spent up to now is 126.2 secs Computing kpt #: 233 total cpu time spent up to now is 126.4 secs Computing kpt #: 234 total cpu time spent up to now is 126.6 secs Computing kpt #: 235 total cpu time spent up to now is 126.9 secs Computing kpt #: 236 total cpu time spent up to now is 127.1 secs Computing kpt #: 237 total cpu time spent up to now is 127.4 secs Computing kpt #: 238 total cpu time spent up to now is 127.6 secs Computing kpt #: 239 total cpu time spent up to now is 127.9 secs Computing kpt #: 240 total cpu time spent up to now is 128.1 secs Computing kpt #: 241 total cpu time spent up to now is 128.4 secs Computing kpt #: 242 total cpu time spent up to now is 128.6 secs Computing kpt #: 243 total cpu time spent up to now is 128.9 secs Computing kpt #: 244 total cpu time spent up to now is 129.2 secs Computing kpt #: 245 total cpu time spent up to now is 129.5 secs Computing kpt #: 246 total cpu time spent up to now is 129.7 secs Computing kpt #: 247 total cpu time spent up to now is 130.0 secs Computing kpt #: 248 total cpu time spent up to now is 130.3 secs Computing kpt #: 249 total cpu time spent up to now is 130.6 secs Computing kpt #: 250 total cpu time spent up to now is 130.9 secs Computing kpt #: 251 total cpu time spent up to now is 131.2 secs Computing kpt #: 252 total cpu time spent up to now is 131.5 secs Computing kpt #: 253 total cpu time spent up to now is 131.7 secs Computing kpt #: 254 total cpu time spent up to now is 132.0 secs Computing kpt #: 255 total cpu time spent up to now is 132.3 secs Computing kpt #: 256 total cpu time spent up to now is 132.6 secs Computing kpt #: 257 total cpu time spent up to now is 132.9 secs Computing kpt #: 258 total cpu time spent up to now is 133.3 secs Computing kpt #: 259 total cpu time spent up to now is 133.6 secs Computing kpt #: 260 total cpu time spent up to now is 133.9 secs Computing kpt #: 261 total cpu time spent up to now is 134.2 secs Computing kpt #: 262 total cpu time spent up to now is 134.6 secs Computing kpt #: 263 total cpu time spent up to now is 134.9 secs Computing kpt #: 264 total cpu time spent up to now is 135.3 secs Computing kpt #: 265 total cpu time spent up to now is 135.6 secs Computing kpt #: 266 total cpu time spent up to now is 136.0 secs Computing kpt #: 267 total cpu time spent up to now is 136.4 secs Computing kpt #: 268 total cpu time spent up to now is 136.8 secs Computing kpt #: 269 total cpu time spent up to now is 137.1 secs Computing kpt #: 270 total cpu time spent up to now is 137.5 secs Computing kpt #: 271 total cpu time spent up to now is 137.8 secs Computing kpt #: 272 total cpu time spent up to now is 138.2 secs Computing kpt #: 273 total cpu time spent up to now is 138.5 secs Computing kpt #: 274 total cpu time spent up to now is 138.9 secs Computing kpt #: 275 total cpu time spent up to now is 139.2 secs Computing kpt #: 276 total cpu time spent up to now is 139.6 secs Computing kpt #: 277 total cpu time spent up to now is 139.9 secs Computing kpt #: 278 total cpu time spent up to now is 140.3 secs Computing kpt #: 279 total cpu time spent up to now is 140.6 secs Computing kpt #: 280 total cpu time spent up to now is 141.0 secs Computing kpt #: 281 total cpu time spent up to now is 141.4 secs Computing kpt #: 282 total cpu time spent up to now is 141.8 secs Computing kpt #: 283 total cpu time spent up to now is 142.2 secs Computing kpt #: 284 total cpu time spent up to now is 142.5 secs Computing kpt #: 285 total cpu time spent up to now is 142.9 secs Computing kpt #: 286 total cpu time spent up to now is 143.2 secs Computing kpt #: 287 total cpu time spent up to now is 143.5 secs Computing kpt #: 288 total cpu time spent up to now is 143.8 secs Computing kpt #: 289 total cpu time spent up to now is 144.2 secs Computing kpt #: 290 total cpu time spent up to now is 144.5 secs Computing kpt #: 291 total cpu time spent up to now is 144.8 secs Computing kpt #: 292 total cpu time spent up to now is 145.1 secs Computing kpt #: 293 total cpu time spent up to now is 145.5 secs Computing kpt #: 294 total cpu time spent up to now is 145.8 secs Computing kpt #: 295 total cpu time spent up to now is 146.1 secs Computing kpt #: 296 total cpu time spent up to now is 146.4 secs Computing kpt #: 297 total cpu time spent up to now is 146.8 secs Computing kpt #: 298 total cpu time spent up to now is 147.1 secs Computing kpt #: 299 total cpu time spent up to now is 147.5 secs Computing kpt #: 300 total cpu time spent up to now is 147.9 secs Computing kpt #: 301 total cpu time spent up to now is 148.2 secs Computing kpt #: 302 total cpu time spent up to now is 148.7 secs Computing kpt #: 303 total cpu time spent up to now is 149.0 secs Computing kpt #: 304 total cpu time spent up to now is 149.4 secs Computing kpt #: 305 total cpu time spent up to now is 149.8 secs Computing kpt #: 306 total cpu time spent up to now is 150.2 secs Computing kpt #: 307 total cpu time spent up to now is 150.5 secs Computing kpt #: 308 total cpu time spent up to now is 150.9 secs Computing kpt #: 309 total cpu time spent up to now is 151.3 secs Computing kpt #: 310 total cpu time spent up to now is 151.7 secs Computing kpt #: 311 total cpu time spent up to now is 152.1 secs Computing kpt #: 312 total cpu time spent up to now is 152.5 secs Computing kpt #: 313 total cpu time spent up to now is 153.0 secs Computing kpt #: 314 total cpu time spent up to now is 153.4 secs Computing kpt #: 315 total cpu time spent up to now is 153.8 secs Computing kpt #: 316 total cpu time spent up to now is 154.3 secs Computing kpt #: 317 total cpu time spent up to now is 154.7 secs Computing kpt #: 318 total cpu time spent up to now is 155.2 secs Computing kpt #: 319 total cpu time spent up to now is 155.6 secs Computing kpt #: 320 total cpu time spent up to now is 156.1 secs Computing kpt #: 321 total cpu time spent up to now is 156.5 secs Computing kpt #: 322 total cpu time spent up to now is 157.0 secs Computing kpt #: 323 total cpu time spent up to now is 157.5 secs Computing kpt #: 324 total cpu time spent up to now is 157.9 secs Computing kpt #: 325 total cpu time spent up to now is 158.4 secs Computing kpt #: 326 total cpu time spent up to now is 158.9 secs Computing kpt #: 327 total cpu time spent up to now is 159.5 secs Computing kpt #: 328 total cpu time spent up to now is 160.0 secs Computing kpt #: 329 total cpu time spent up to now is 160.6 secs Computing kpt #: 330 total cpu time spent up to now is 161.1 secs Computing kpt #: 331 total cpu time spent up to now is 161.5 secs Computing kpt #: 332 total cpu time spent up to now is 162.0 secs Computing kpt #: 333 total cpu time spent up to now is 162.4 secs Computing kpt #: 334 total cpu time spent up to now is 162.8 secs Computing kpt #: 335 total cpu time spent up to now is 163.3 secs Computing kpt #: 336 total cpu time spent up to now is 163.7 secs Computing kpt #: 337 total cpu time spent up to now is 164.1 secs Computing kpt #: 338 total cpu time spent up to now is 164.5 secs Computing kpt #: 339 total cpu time spent up to now is 164.9 secs Computing kpt #: 340 total cpu time spent up to now is 165.3 secs Computing kpt #: 341 total cpu time spent up to now is 165.7 secs Computing kpt #: 342 total cpu time spent up to now is 166.1 secs Computing kpt #: 343 total cpu time spent up to now is 166.5 secs Computing kpt #: 344 total cpu time spent up to now is 166.9 secs Computing kpt #: 345 total cpu time spent up to now is 167.3 secs Computing kpt #: 346 total cpu time spent up to now is 167.7 secs Computing kpt #: 347 total cpu time spent up to now is 168.1 secs Computing kpt #: 348 total cpu time spent up to now is 168.4 secs Computing kpt #: 349 total cpu time spent up to now is 168.8 secs Computing kpt #: 350 total cpu time spent up to now is 169.2 secs Computing kpt #: 351 total cpu time spent up to now is 169.6 secs Computing kpt #: 352 total cpu time spent up to now is 170.0 secs Computing kpt #: 353 total cpu time spent up to now is 170.5 secs Computing kpt #: 354 total cpu time spent up to now is 170.9 secs Computing kpt #: 355 total cpu time spent up to now is 171.4 secs Computing kpt #: 356 total cpu time spent up to now is 171.9 secs Computing kpt #: 357 total cpu time spent up to now is 172.5 secs Computing kpt #: 358 total cpu time spent up to now is 173.1 secs Computing kpt #: 359 total cpu time spent up to now is 173.9 secs Computing kpt #: 360 total cpu time spent up to now is 174.6 secs Computing kpt #: 361 total cpu time spent up to now is 175.1 secs Computing kpt #: 362 total cpu time spent up to now is 175.6 secs Computing kpt #: 363 total cpu time spent up to now is 176.1 secs Computing kpt #: 364 total cpu time spent up to now is 176.6 secs Computing kpt #: 365 total cpu time spent up to now is 177.1 secs Computing kpt #: 366 total cpu time spent up to now is 177.5 secs Computing kpt #: 367 total cpu time spent up to now is 178.0 secs Computing kpt #: 368 total cpu time spent up to now is 178.4 secs Computing kpt #: 369 total cpu time spent up to now is 178.8 secs Computing kpt #: 370 total cpu time spent up to now is 179.2 secs Computing kpt #: 371 total cpu time spent up to now is 179.5 secs Computing kpt #: 372 total cpu time spent up to now is 179.8 secs Computing kpt #: 373 total cpu time spent up to now is 180.2 secs Computing kpt #: 374 total cpu time spent up to now is 180.5 secs Computing kpt #: 375 total cpu time spent up to now is 180.8 secs Computing kpt #: 376 total cpu time spent up to now is 181.1 secs Computing kpt #: 377 total cpu time spent up to now is 181.5 secs Computing kpt #: 378 total cpu time spent up to now is 181.7 secs Computing kpt #: 379 total cpu time spent up to now is 182.1 secs Computing kpt #: 380 total cpu time spent up to now is 182.4 secs Computing kpt #: 381 total cpu time spent up to now is 182.6 secs Computing kpt #: 382 total cpu time spent up to now is 182.9 secs Computing kpt #: 383 total cpu time spent up to now is 183.2 secs Computing kpt #: 384 total cpu time spent up to now is 183.6 secs Computing kpt #: 385 total cpu time spent up to now is 183.9 secs Computing kpt #: 386 total cpu time spent up to now is 184.2 secs Computing kpt #: 387 total cpu time spent up to now is 184.5 secs Computing kpt #: 388 total cpu time spent up to now is 184.8 secs Computing kpt #: 389 total cpu time spent up to now is 185.0 secs Computing kpt #: 390 total cpu time spent up to now is 185.3 secs Computing kpt #: 391 total cpu time spent up to now is 185.6 secs Computing kpt #: 392 total cpu time spent up to now is 185.8 secs Computing kpt #: 393 total cpu time spent up to now is 186.1 secs Computing kpt #: 394 total cpu time spent up to now is 186.4 secs Computing kpt #: 395 total cpu time spent up to now is 186.6 secs Computing kpt #: 396 total cpu time spent up to now is 186.8 secs Computing kpt #: 397 total cpu time spent up to now is 187.1 secs Computing kpt #: 398 total cpu time spent up to now is 187.3 secs Computing kpt #: 399 total cpu time spent up to now is 187.6 secs Computing kpt #: 400 total cpu time spent up to now is 187.8 secs Computing kpt #: 401 total cpu time spent up to now is 188.1 secs Computing kpt #: 402 total cpu time spent up to now is 188.3 secs Computing kpt #: 403 total cpu time spent up to now is 188.6 secs Computing kpt #: 404 total cpu time spent up to now is 188.8 secs Computing kpt #: 405 total cpu time spent up to now is 189.1 secs Computing kpt #: 406 total cpu time spent up to now is 189.4 secs Computing kpt #: 407 total cpu time spent up to now is 189.7 secs Computing kpt #: 408 total cpu time spent up to now is 190.0 secs Computing kpt #: 409 total cpu time spent up to now is 190.3 secs Computing kpt #: 410 total cpu time spent up to now is 190.6 secs Computing kpt #: 411 total cpu time spent up to now is 191.0 secs Computing kpt #: 412 total cpu time spent up to now is 191.3 secs Computing kpt #: 413 total cpu time spent up to now is 191.6 secs Computing kpt #: 414 total cpu time spent up to now is 192.0 secs Computing kpt #: 415 total cpu time spent up to now is 192.3 secs Computing kpt #: 416 total cpu time spent up to now is 192.6 secs Computing kpt #: 417 total cpu time spent up to now is 193.0 secs Computing kpt #: 418 total cpu time spent up to now is 193.3 secs Computing kpt #: 419 total cpu time spent up to now is 193.7 secs Computing kpt #: 420 total cpu time spent up to now is 194.2 secs Computing kpt #: 421 total cpu time spent up to now is 194.5 secs Computing kpt #: 422 total cpu time spent up to now is 194.9 secs Computing kpt #: 423 total cpu time spent up to now is 195.3 secs Computing kpt #: 424 total cpu time spent up to now is 195.8 secs Computing kpt #: 425 total cpu time spent up to now is 196.2 secs Computing kpt #: 426 total cpu time spent up to now is 196.6 secs Computing kpt #: 427 total cpu time spent up to now is 197.0 secs Computing kpt #: 428 total cpu time spent up to now is 197.4 secs Computing kpt #: 429 total cpu time spent up to now is 197.8 secs Computing kpt #: 430 total cpu time spent up to now is 198.3 secs Computing kpt #: 431 total cpu time spent up to now is 198.7 secs Computing kpt #: 432 total cpu time spent up to now is 199.1 secs Computing kpt #: 433 total cpu time spent up to now is 199.5 secs Computing kpt #: 434 total cpu time spent up to now is 200.0 secs Computing kpt #: 435 total cpu time spent up to now is 200.4 secs Computing kpt #: 436 total cpu time spent up to now is 200.9 secs Computing kpt #: 437 total cpu time spent up to now is 201.4 secs Computing kpt #: 438 total cpu time spent up to now is 202.0 secs Computing kpt #: 439 total cpu time spent up to now is 202.5 secs Computing kpt #: 440 total cpu time spent up to now is 203.0 secs Computing kpt #: 441 total cpu time spent up to now is 203.6 secs Computing kpt #: 442 total cpu time spent up to now is 204.1 secs Computing kpt #: 443 total cpu time spent up to now is 204.7 secs Computing kpt #: 444 total cpu time spent up to now is 205.2 secs Computing kpt #: 445 total cpu time spent up to now is 205.7 secs Computing kpt #: 446 total cpu time spent up to now is 206.2 secs Computing kpt #: 447 total cpu time spent up to now is 206.7 secs Computing kpt #: 448 total cpu time spent up to now is 207.1 secs Computing kpt #: 449 total cpu time spent up to now is 207.6 secs Computing kpt #: 450 total cpu time spent up to now is 208.1 secs Computing kpt #: 451 total cpu time spent up to now is 208.5 secs Computing kpt #: 452 total cpu time spent up to now is 209.0 secs Computing kpt #: 453 total cpu time spent up to now is 209.4 secs Computing kpt #: 454 total cpu time spent up to now is 209.8 secs Computing kpt #: 455 total cpu time spent up to now is 210.2 secs Computing kpt #: 456 total cpu time spent up to now is 210.6 secs Computing kpt #: 457 total cpu time spent up to now is 210.9 secs Computing kpt #: 458 total cpu time spent up to now is 211.3 secs Computing kpt #: 459 total cpu time spent up to now is 211.6 secs Computing kpt #: 460 total cpu time spent up to now is 212.0 secs Computing kpt #: 461 total cpu time spent up to now is 212.3 secs Computing kpt #: 462 total cpu time spent up to now is 212.7 secs Computing kpt #: 463 total cpu time spent up to now is 213.0 secs Computing kpt #: 464 total cpu time spent up to now is 213.4 secs Computing kpt #: 465 total cpu time spent up to now is 213.8 secs Computing kpt #: 466 total cpu time spent up to now is 214.1 secs Computing kpt #: 467 total cpu time spent up to now is 214.5 secs Computing kpt #: 468 total cpu time spent up to now is 214.8 secs Computing kpt #: 469 total cpu time spent up to now is 215.1 secs Computing kpt #: 470 total cpu time spent up to now is 215.5 secs Computing kpt #: 471 total cpu time spent up to now is 215.8 secs Computing kpt #: 472 total cpu time spent up to now is 216.2 secs Computing kpt #: 473 total cpu time spent up to now is 216.5 secs Computing kpt #: 474 total cpu time spent up to now is 216.8 secs Computing kpt #: 475 total cpu time spent up to now is 217.1 secs Computing kpt #: 476 total cpu time spent up to now is 217.5 secs Computing kpt #: 477 total cpu time spent up to now is 217.8 secs Computing kpt #: 478 total cpu time spent up to now is 218.1 secs Computing kpt #: 479 total cpu time spent up to now is 218.5 secs Computing kpt #: 480 total cpu time spent up to now is 218.8 secs Computing kpt #: 481 total cpu time spent up to now is 219.1 secs Computing kpt #: 482 total cpu time spent up to now is 219.5 secs Computing kpt #: 483 total cpu time spent up to now is 219.8 secs Computing kpt #: 484 total cpu time spent up to now is 220.2 secs Computing kpt #: 485 total cpu time spent up to now is 220.6 secs Computing kpt #: 486 total cpu time spent up to now is 221.0 secs Computing kpt #: 487 total cpu time spent up to now is 221.4 secs Computing kpt #: 488 total cpu time spent up to now is 221.7 secs Computing kpt #: 489 total cpu time spent up to now is 222.1 secs Computing kpt #: 490 total cpu time spent up to now is 222.4 secs Computing kpt #: 491 total cpu time spent up to now is 222.8 secs Computing kpt #: 492 total cpu time spent up to now is 223.1 secs Computing kpt #: 493 total cpu time spent up to now is 223.4 secs Computing kpt #: 494 total cpu time spent up to now is 223.8 secs Computing kpt #: 495 total cpu time spent up to now is 224.1 secs Computing kpt #: 496 total cpu time spent up to now is 224.5 secs Computing kpt #: 497 total cpu time spent up to now is 224.8 secs Computing kpt #: 498 total cpu time spent up to now is 225.1 secs Computing kpt #: 499 total cpu time spent up to now is 225.5 secs Computing kpt #: 500 total cpu time spent up to now is 225.9 secs Computing kpt #: 501 total cpu time spent up to now is 226.3 secs Computing kpt #: 502 total cpu time spent up to now is 226.7 secs Computing kpt #: 503 total cpu time spent up to now is 227.1 secs Computing kpt #: 504 total cpu time spent up to now is 227.4 secs Computing kpt #: 505 total cpu time spent up to now is 227.9 secs Computing kpt #: 506 total cpu time spent up to now is 228.2 secs Computing kpt #: 507 total cpu time spent up to now is 228.6 secs Computing kpt #: 508 total cpu time spent up to now is 229.0 secs Computing kpt #: 509 total cpu time spent up to now is 229.3 secs Computing kpt #: 510 total cpu time spent up to now is 229.7 secs Computing kpt #: 511 total cpu time spent up to now is 230.1 secs Computing kpt #: 512 total cpu time spent up to now is 230.4 secs Computing kpt #: 513 total cpu time spent up to now is 230.8 secs Computing kpt #: 514 total cpu time spent up to now is 231.2 secs Computing kpt #: 515 total cpu time spent up to now is 231.5 secs Computing kpt #: 516 total cpu time spent up to now is 232.0 secs Computing kpt #: 517 total cpu time spent up to now is 232.4 secs Computing kpt #: 518 total cpu time spent up to now is 232.7 secs Computing kpt #: 519 total cpu time spent up to now is 233.2 secs Computing kpt #: 520 total cpu time spent up to now is 233.5 secs Computing kpt #: 521 total cpu time spent up to now is 233.8 secs Computing kpt #: 522 total cpu time spent up to now is 234.2 secs Computing kpt #: 523 total cpu time spent up to now is 234.5 secs Computing kpt #: 524 total cpu time spent up to now is 234.8 secs Computing kpt #: 525 total cpu time spent up to now is 235.1 secs Computing kpt #: 526 total cpu time spent up to now is 235.4 secs Computing kpt #: 527 total cpu time spent up to now is 235.7 secs Computing kpt #: 528 total cpu time spent up to now is 236.1 secs Computing kpt #: 529 total cpu time spent up to now is 236.3 secs Computing kpt #: 530 total cpu time spent up to now is 236.6 secs Computing kpt #: 531 total cpu time spent up to now is 236.9 secs Computing kpt #: 532 total cpu time spent up to now is 237.2 secs Computing kpt #: 533 total cpu time spent up to now is 237.4 secs Computing kpt #: 534 total cpu time spent up to now is 237.7 secs Computing kpt #: 535 total cpu time spent up to now is 238.0 secs Computing kpt #: 536 total cpu time spent up to now is 238.2 secs ethr = 4.55E-11, avg # of iterations = 25.5 total cpu time spent up to now is 238.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1123 PWs) bands (ev): -13.2416 -13.2416 -11.2706 -11.2706 0.0772 0.0772 1.0604 1.0604 1.1526 1.1526 3.7708 3.7708 3.8173 3.8173 4.9529 4.9529 5.0304 5.0304 5.0945 5.0945 5.3652 5.3652 7.6110 7.6110 7.7339 7.7339 13.0794 13.0794 16.7286 16.7286 k = 0.0072 0.0042-0.0030 ( 1120 PWs) bands (ev): -13.2409 -13.2409 -11.2707 -11.2707 0.0782 0.0782 1.0607 1.0607 1.1523 1.1523 3.7697 3.7697 3.8160 3.8160 4.9533 4.9533 5.0224 5.0224 5.1012 5.1012 5.3656 5.3656 7.6096 7.6096 7.7335 7.7335 13.0824 13.0824 16.7314 16.7314 k = 0.0145 0.0084-0.0059 ( 1119 PWs) bands (ev): -13.2389 -13.2389 -11.2707 -11.2707 0.0811 0.0811 1.0615 1.0615 1.1513 1.1513 3.7664 3.7664 3.8115 3.8115 4.9540 4.9540 5.0047 5.0047 5.1152 5.1152 5.3670 5.3670 7.6053 7.6053 7.7324 7.7324 13.0914 13.0914 16.7398 16.7398 k = 0.0217 0.0125-0.0089 ( 1120 PWs) bands (ev): -13.2355 -13.2355 -11.2708 -11.2708 0.0860 0.0860 1.0628 1.0628 1.1496 1.1496 3.7608 3.7608 3.8040 3.8040 4.9524 4.9524 4.9858 4.9858 5.1303 5.1303 5.3694 5.3694 7.5981 7.5981 7.7306 7.7306 13.1063 13.1063 16.7537 16.7537 k = 0.0290 0.0167-0.0119 ( 1121 PWs) bands (ev): -13.2308 -13.2308 -11.2709 -11.2709 0.0929 0.0929 1.0646 1.0646 1.1474 1.1474 3.7531 3.7531 3.7934 3.7934 4.9400 4.9400 4.9768 4.9768 5.1443 5.1443 5.3731 5.3731 7.5882 7.5882 7.7281 7.7281 13.1271 13.1271 16.7730 16.7730 k = 0.0362 0.0209-0.0149 ( 1121 PWs) bands (ev): -13.2247 -13.2247 -11.2710 -11.2710 0.1017 0.1017 1.0668 1.0668 1.1446 1.1446 3.7433 3.7433 3.7797 3.7797 4.9165 4.9165 4.9787 4.9787 5.1561 5.1561 5.3782 5.3782 7.5757 7.5757 7.7249 7.7249 13.1536 13.1536 16.7978 16.7978 k = 0.0435 0.0251-0.0178 ( 1121 PWs) bands (ev): -13.2174 -13.2174 -11.2712 -11.2712 0.1125 0.1125 1.0693 1.0693 1.1414 1.1414 3.7315 3.7315 3.7629 3.7629 4.8893 4.8893 4.9845 4.9845 5.1652 5.1652 5.3847 5.3847 7.5605 7.5605 7.7210 7.7210 13.1858 13.1858 16.8277 16.8277 k = 0.0507 0.0293-0.0208 ( 1121 PWs) bands (ev): -13.2087 -13.2087 -11.2714 -11.2714 0.1251 0.1251 1.0720 1.0720 1.1379 1.1379 3.7174 3.7174 3.7431 3.7431 4.8608 4.8608 4.9920 4.9920 5.1716 5.1716 5.3928 5.3928 7.5429 7.5429 7.7166 7.7166 13.2233 13.2233 16.8628 16.8628 k = 0.0580 0.0335-0.0238 ( 1121 PWs) bands (ev): -13.1986 -13.1986 -11.2717 -11.2717 0.1396 0.1396 1.0746 1.0746 1.1344 1.1344 3.7003 3.7003 3.7211 3.7211 4.8317 4.8317 5.0007 5.0007 5.1754 5.1754 5.4022 5.4022 7.5231 7.5231 7.7116 7.7116 13.2662 13.2662 16.9029 16.9029 k = 0.0652 0.0376-0.0267 ( 1128 PWs) bands (ev): -13.1873 -13.1873 -11.2719 -11.2719 0.1560 0.1560 1.0768 1.0768 1.1311 1.1311 3.6781 3.6781 3.6987 3.6987 4.8026 4.8026 5.0100 5.0100 5.1767 5.1767 5.4126 5.4126 7.5012 7.5012 7.7061 7.7061 13.3141 13.3141 16.9477 16.9477 k = 0.0725 0.0418-0.0297 ( 1128 PWs) bands (ev): -13.1747 -13.1747 -11.2722 -11.2722 0.1742 0.1742 1.0781 1.0781 1.1289 1.1289 3.6492 3.6492 3.6780 3.6780 4.7739 4.7739 5.0199 5.0199 5.1760 5.1760 5.4235 5.4235 7.4775 7.4775 7.7002 7.7002 13.3669 13.3669 16.9970 16.9970 k = 0.0797 0.0460-0.0327 ( 1128 PWs) bands (ev): -13.1608 -13.1608 -11.2726 -11.2726 0.1942 0.1942 1.0778 1.0778 1.1283 1.1283 3.6144 3.6144 3.6581 3.6581 4.7458 4.7458 5.0300 5.0300 5.1736 5.1736 5.4347 5.4347 7.4523 7.4523 7.6938 7.6938 13.4243 13.4243 17.0507 17.0507 k = 0.0870 0.0502-0.0357 ( 1130 PWs) bands (ev): -13.1457 -13.1457 -11.2729 -11.2729 0.2159 0.2159 1.0755 1.0755 1.1297 1.1297 3.5746 3.5746 3.6380 3.6380 4.7186 4.7186 5.0401 5.0401 5.1699 5.1699 5.4456 5.4456 7.4257 7.4257 7.6871 7.6871 13.4860 13.4860 17.1085 17.1085 k = 0.0942 0.0544-0.0386 ( 1130 PWs) bands (ev): -13.1293 -13.1293 -11.2733 -11.2733 0.2393 0.2393 1.0712 1.0712 1.1332 1.1332 3.5303 3.5303 3.6175 3.6175 4.6925 4.6925 5.0499 5.0499 5.1653 5.1653 5.4559 5.4559 7.3982 7.3982 7.6801 7.6801 13.5519 13.5519 17.1700 17.1700 k = 0.1014 0.0586-0.0416 ( 1136 PWs) bands (ev): -13.1118 -13.1118 -11.2738 -11.2738 0.2643 0.2643 1.0652 1.0652 1.1383 1.1383 3.4817 3.4817 3.5964 3.5964 4.6675 4.6675 5.0592 5.0592 5.1600 5.1600 5.4652 5.4652 7.3700 7.3700 7.6730 7.6730 13.6216 13.6216 17.2351 17.2351 k = 0.1087 0.0627-0.0446 ( 1136 PWs) bands (ev): -13.0930 -13.0930 -11.2742 -11.2742 0.2910 0.2910 1.0581 1.0581 1.1449 1.1449 3.4289 3.4289 3.5751 3.5751 4.6440 4.6440 5.0677 5.0677 5.1545 5.1545 5.4732 5.4732 7.3415 7.3415 7.6657 7.6657 13.6948 13.6948 17.3034 17.3034 k = 0.1159 0.0669-0.0475 ( 1136 PWs) bands (ev): -13.0730 -13.0730 -11.2747 -11.2747 0.3191 0.3191 1.0502 1.0502 1.1524 1.1524 3.3722 3.3722 3.5533 3.5533 4.6220 4.6220 5.0749 5.0749 5.1491 5.1491 5.4796 5.4796 7.3130 7.3130 7.6584 7.6584 13.7714 13.7714 17.3746 17.3746 k = 0.1232 0.0711-0.0505 ( 1137 PWs) bands (ev): -13.0519 -13.0519 -11.2752 -11.2752 0.3486 0.3486 1.0416 1.0416 1.1608 1.1608 3.3117 3.3117 3.5315 3.5315 4.6014 4.6014 5.0803 5.0803 5.1443 5.1443 5.4841 5.4841 7.2848 7.2848 7.6511 7.6511 13.8510 13.8510 17.4483 17.4483 k = 0.1304 0.0753-0.0535 ( 1137 PWs) bands (ev): -13.0297 -13.0297 -11.2758 -11.2758 0.3795 0.3795 1.0327 1.0327 1.1698 1.1698 3.2477 3.2477 3.5095 3.5095 4.5824 4.5824 5.0832 5.0832 5.1408 5.1408 5.4865 5.4865 7.2573 7.2573 7.6439 7.6439 13.9334 13.9334 17.5242 17.5242 k = 0.1377 0.0795-0.0565 ( 1137 PWs) bands (ev): -13.0064 -13.0064 -11.2764 -11.2764 0.4116 0.4116 1.0235 1.0235 1.1794 1.1794 3.1805 3.1805 3.4876 3.4876 4.5648 4.5648 5.0830 5.0830 5.1389 5.1389 5.4865 5.4865 7.2309 7.2309 7.6368 7.6368 14.0183 14.0183 17.6019 17.6019 k = 0.1449 0.0837-0.0594 ( 1139 PWs) bands (ev): -12.9820 -12.9820 -11.2770 -11.2770 0.4448 0.4448 1.0142 1.0142 1.1894 1.1894 3.1104 3.1104 3.4658 3.4658 4.5485 4.5485 5.0798 5.0798 5.1386 5.1386 5.4840 5.4840 7.2058 7.2058 7.6299 7.6299 14.1054 14.1054 17.6809 17.6809 k = 0.1522 0.0878-0.0624 ( 1138 PWs) bands (ev): -12.9566 -12.9566 -11.2776 -11.2776 0.4790 0.4790 1.0049 1.0049 1.1998 1.1998 3.0378 3.0378 3.4442 3.4442 4.5336 4.5336 5.0739 5.0739 5.1394 5.1394 5.4788 5.4788 7.1824 7.1824 7.6234 7.6234 14.1946 14.1946 17.7609 17.7609 k = 0.1594 0.0920-0.0654 ( 1136 PWs) bands (ev): -12.9302 -12.9302 -11.2783 -11.2783 0.5138 0.5138 0.9957 0.9957 1.2105 1.2105 2.9630 2.9630 3.4230 3.4230 4.5200 4.5200 5.0660 5.0660 5.1403 5.1403 5.4707 5.4707 7.1610 7.1610 7.6172 7.6172 14.2854 14.2854 17.8412 17.8412 k = 0.1667 0.0962-0.0684 ( 1133 PWs) bands (ev): -12.9028 -12.9028 -11.2790 -11.2790 0.5493 0.5493 0.9868 0.9868 1.2216 1.2216 2.8866 2.8866 3.4023 3.4023 4.5074 4.5074 5.0567 5.0567 5.1408 5.1408 5.4597 5.4597 7.1418 7.1418 7.6115 7.6115 14.3778 14.3778 17.9215 17.9215 k = 0.1739 0.1004-0.0713 ( 1133 PWs) bands (ev): -12.8745 -12.8745 -11.2798 -11.2798 0.5849 0.5849 0.9784 0.9784 1.2329 1.2329 2.8086 2.8086 3.3820 3.3820 4.4959 4.4959 5.0460 5.0460 5.1404 5.1404 5.4460 5.4460 7.1249 7.1249 7.6063 7.6063 14.4714 14.4714 18.0011 18.0011 k = 0.1812 0.1046-0.0743 ( 1133 PWs) bands (ev): -12.8454 -12.8454 -11.2806 -11.2806 0.6204 0.6204 0.9707 0.9707 1.2443 1.2443 2.7296 2.7296 3.3624 3.3624 4.4853 4.4853 5.0342 5.0342 5.1390 5.1390 5.4294 5.4294 7.1107 7.1107 7.6015 7.6015 14.5659 14.5659 18.0795 18.0795 k = 0.1884 0.1087-0.0773 ( 1133 PWs) bands (ev): -12.8154 -12.8154 -11.2814 -11.2814 0.6551 0.6551 0.9641 0.9641 1.2559 1.2559 2.6502 2.6502 3.3435 3.3435 4.4755 4.4755 5.0210 5.0210 5.1361 5.1361 5.4104 5.4104 7.0991 7.0991 7.5974 7.5974 14.6612 14.6612 18.1559 18.1559 k = 0.1957 0.1129-0.0802 ( 1135 PWs) bands (ev): -12.7845 -12.7845 -11.2823 -11.2823 0.6884 0.6884 0.9591 0.9591 1.2676 1.2676 2.5707 2.5707 3.3254 3.3254 4.4665 4.4665 5.0065 5.0065 5.1319 5.1319 5.3891 5.3891 7.0901 7.0901 7.5939 7.5939 14.7571 14.7571 18.2297 18.2297 k = 0.2029 0.1171-0.0832 ( 1133 PWs) bands (ev): -12.7529 -12.7529 -11.2833 -11.2833 0.7192 0.7192 0.9565 0.9565 1.2793 1.2793 2.4918 2.4918 3.3081 3.3081 4.4582 4.4582 4.9904 4.9904 5.1260 5.1260 5.3660 5.3660 7.0839 7.0839 7.5910 7.5910 14.8532 14.8532 18.3001 18.3001 k = 0.2101 0.1213-0.0862 ( 1133 PWs) bands (ev): -12.7207 -12.7207 -11.2842 -11.2842 0.7460 0.7460 0.9572 0.9572 1.2910 1.2910 2.4139 2.4139 3.2918 3.2918 4.4505 4.4505 4.9725 4.9725 5.1186 5.1186 5.3414 5.3414 7.0801 7.0801 7.5888 7.5888 14.9493 14.9493 18.3662 18.3662 k = 0.2174 0.1255-0.0892 ( 1134 PWs) bands (ev): -12.6877 -12.6877 -11.2853 -11.2853 0.7672 0.7672 0.9626 0.9626 1.3027 1.3027 2.3377 2.3377 3.2764 3.2764 4.4433 4.4433 4.9524 4.9524 5.1094 5.1094 5.3161 5.3161 7.0788 7.0788 7.5873 7.5873 15.0453 15.0453 18.4274 18.4274 k = 0.2246 0.1297-0.0921 ( 1138 PWs) bands (ev): -12.6541 -12.6541 -11.2864 -11.2864 0.7814 0.7814 0.9734 0.9734 1.3142 1.3142 2.2639 2.2639 3.2622 3.2622 4.4366 4.4366 4.9299 4.9299 5.0985 5.0985 5.2903 5.2903 7.0797 7.0797 7.5864 7.5864 15.1409 15.1409 18.4826 18.4826 k = 0.2319 0.1338-0.0951 ( 1138 PWs) bands (ev): -12.6200 -12.6200 -11.2875 -11.2875 0.7884 0.7884 0.9891 0.9891 1.3256 1.3256 2.1936 2.1936 3.2490 3.2490 4.4304 4.4304 4.9048 4.9048 5.0859 5.0859 5.2649 5.2649 7.0829 7.0829 7.5864 7.5864 15.2359 15.2359 18.5311 18.5311 k = 0.2391 0.1380-0.0981 ( 1137 PWs) bands (ev): -12.5854 -12.5854 -11.2888 -11.2888 0.7891 0.7891 1.0082 1.0082 1.3368 1.3368 2.1276 2.1276 3.2371 3.2371 4.4245 4.4245 4.8766 4.8766 5.0717 5.0717 5.2403 5.2403 7.0879 7.0879 7.5870 7.5870 15.3301 15.3301 18.5722 18.5722 k = 0.2464 0.1422-0.1010 ( 1139 PWs) bands (ev): -12.5503 -12.5503 -11.2901 -11.2901 0.7845 0.7845 1.0283 1.0283 1.3477 1.3477 2.0672 2.0672 3.2265 3.2265 4.4190 4.4190 4.8453 4.8453 5.0558 5.0558 5.2167 5.2167 7.0948 7.0948 7.5882 7.5882 15.4232 15.4232 18.6051 18.6051 k = 0.2536 0.1464-0.1040 ( 1138 PWs) bands (ev): -12.5148 -12.5148 -11.2914 -11.2914 0.7756 0.7756 1.0472 1.0472 1.3584 1.3584 2.0136 2.0136 3.2171 3.2171 4.4137 4.4137 4.8110 4.8110 5.0386 5.0386 5.1945 5.1945 7.1032 7.1032 7.5902 7.5902 15.5151 15.5151 18.6295 18.6295 k = 0.2609 0.1506-0.1070 ( 1138 PWs) bands (ev): -12.4790 -12.4790 -11.2929 -11.2929 0.7631 0.7631 1.0633 1.0633 1.3686 1.3686 1.9683 1.9683 3.2092 3.2092 4.4086 4.4086 4.7737 4.7737 5.0200 5.0200 5.1735 5.1735 7.1129 7.1129 7.5927 7.5927 15.6055 15.6055 18.6452 18.6452 k = 0.2681 0.1548-0.1100 ( 1141 PWs) bands (ev): -12.4429 -12.4429 -11.2944 -11.2944 0.7468 0.7468 1.0754 1.0754 1.3783 1.3783 1.9324 1.9324 3.2026 3.2026 4.4036 4.4036 4.7339 4.7339 5.0003 5.0003 5.1539 5.1539 7.1239 7.1239 7.5959 7.5959 15.6943 15.6943 18.6521 18.6521 k = 0.2754 0.1589-0.1129 ( 1141 PWs) bands (ev): -12.4066 -12.4066 -11.2961 -11.2961 0.7268 0.7268 1.0826 1.0826 1.3875 1.3875 1.9069 1.9069 3.1974 3.1974 4.3988 4.3988 4.6918 4.6918 4.9793 4.9793 5.1354 5.1354 7.1359 7.1359 7.5997 7.5997 15.7813 15.7813 18.6505 18.6505 k = 0.2826 0.1631-0.1159 ( 1143 PWs) bands (ev): -12.3701 -12.3701 -11.2979 -11.2979 0.7025 0.7025 1.0852 1.0852 1.3961 1.3961 1.8922 1.8922 3.1937 3.1937 4.3941 4.3941 4.6480 4.6480 4.9573 4.9573 5.1179 5.1179 7.1487 7.1487 7.6039 7.6039 15.8662 15.8662 18.6409 18.6409 k = 0.2899 0.1673-0.1189 ( 1143 PWs) bands (ev): -12.3335 -12.3335 -11.2997 -11.2997 0.6737 0.6737 1.0837 1.0837 1.4043 1.4043 1.8878 1.8878 3.1915 3.1915 4.3894 4.3894 4.6029 4.6029 4.9342 4.9342 5.1013 5.1013 7.1622 7.1622 7.6086 7.6086 15.9489 15.9489 18.6239 18.6239 k = 0.2971 0.1715-0.1218 ( 1143 PWs) bands (ev): -12.2970 -12.2970 -11.3017 -11.3017 0.6402 0.6402 1.0794 1.0794 1.4119 1.4119 1.8928 1.8928 3.1907 3.1907 4.3847 4.3847 4.5570 4.5570 4.9101 4.9101 5.0854 5.0854 7.1762 7.1762 7.6137 7.6137 16.0292 16.0292 18.6005 18.6005 k = 0.3043 0.1757-0.1248 ( 1146 PWs) bands (ev): -12.2604 -12.2604 -11.3039 -11.3039 0.6020 0.6020 1.0735 1.0735 1.4189 1.4189 1.9058 1.9058 3.1915 3.1915 4.3798 4.3798 4.5108 4.5108 4.8851 4.8851 5.0699 5.0699 7.1907 7.1907 7.6192 7.6192 16.1070 16.1070 18.5714 18.5714 k = 0.3116 0.1799-0.1278 ( 1144 PWs) bands (ev): -12.2240 -12.2240 -11.3062 -11.3062 0.5594 0.5594 1.0674 1.0674 1.4256 1.4256 1.9252 1.9252 3.1938 3.1938 4.3746 4.3746 4.4649 4.4649 4.8591 4.8591 5.0550 5.0550 7.2054 7.2054 7.6251 7.6251 16.1820 16.1820 18.5375 18.5375 k = 0.3188 0.1840-0.1308 ( 1148 PWs) bands (ev): -12.1877 -12.1877 -11.3086 -11.3086 0.5128 0.5128 1.0620 1.0620 1.4317 1.4317 1.9493 1.9493 3.1974 3.1974 4.3684 4.3684 4.4205 4.4205 4.8323 4.8323 5.0405 5.0405 7.2203 7.2203 7.6311 7.6311 16.2542 16.2542 18.4997 18.4997 k = 0.3261 0.1882-0.1337 ( 1148 PWs) bands (ev): -12.1517 -12.1517 -11.3113 -11.3113 0.4630 0.4630 1.0578 1.0578 1.4374 1.4374 1.9770 1.9770 3.2026 3.2026 4.3563 4.3563 4.3826 4.3826 4.8047 4.8047 5.0262 5.0262 7.2353 7.2353 7.6374 7.6374 16.3234 16.3234 18.4588 18.4588 k = 0.3333 0.1924-0.1367 ( 1148 PWs) bands (ev): -12.1160 -12.1160 -11.3141 -11.3141 0.4108 0.4108 1.0552 1.0552 1.4426 1.4426 2.0070 2.0070 3.2092 3.2092 4.3235 4.3235 4.3665 4.3665 4.7764 4.7764 5.0122 5.0122 7.2503 7.2503 7.6439 7.6439 16.3895 16.3895 18.4156 18.4156 k = 0.3406 0.1966-0.1397 ( 1146 PWs) bands (ev): -12.0807 -12.0807 -11.3171 -11.3171 0.3569 0.3569 1.0542 1.0542 1.4474 1.4474 2.0384 2.0384 3.2171 3.2171 4.2831 4.2831 4.3594 4.3594 4.7474 4.7474 4.9983 4.9983 7.2651 7.2651 7.6505 7.6505 16.4523 16.4523 18.3707 18.3707 k = 0.3478 0.2008-0.1426 ( 1147 PWs) bands (ev): -12.0458 -12.0458 -11.3204 -11.3204 0.3020 0.3020 1.0548 1.0548 1.4517 1.4517 2.0704 2.0704 3.2264 3.2264 4.2432 4.2432 4.3532 4.3532 4.7180 4.7180 4.9846 4.9846 7.2798 7.2798 7.6573 7.6573 16.5119 16.5119 18.3248 18.3248 k = 0.3551 0.2049-0.1456 ( 1147 PWs) bands (ev): -12.0114 -12.0114 -11.3239 -11.3239 0.2469 0.2469 1.0569 1.0569 1.4555 1.4555 2.1022 2.1022 3.2370 3.2370 4.2052 4.2052 4.3471 4.3471 4.6880 4.6880 4.9709 4.9709 7.2942 7.2942 7.6640 7.6640 16.5681 16.5681 18.2784 18.2784 k = 0.3623 0.2091-0.1486 ( 1145 PWs) bands (ev): -11.9776 -11.9776 -11.3277 -11.3277 0.1921 0.1921 1.0605 1.0605 1.4589 1.4589 2.1333 2.1333 3.2487 3.2487 4.1696 4.1696 4.3409 4.3409 4.6578 4.6578 4.9575 4.9575 7.3083 7.3083 7.6707 7.6707 16.6209 16.6209 18.2320 18.2320 k = 0.3696 0.2133-0.1516 ( 1147 PWs) bands (ev): -11.9444 -11.9444 -11.3318 -11.3318 0.1380 0.1380 1.0652 1.0652 1.4618 1.4618 2.1632 2.1632 3.2616 3.2616 4.1367 4.1367 4.3344 4.3344 4.6272 4.6272 4.9441 4.9441 7.3219 7.3219 7.6773 7.6773 16.6703 16.6703 18.1861 18.1861 k = 0.3768 0.2175-0.1545 ( 1147 PWs) bands (ev): -11.9119 -11.9119 -11.3361 -11.3361 0.0851 0.0851 1.0711 1.0711 1.4644 1.4644 2.1915 2.1915 3.2754 3.2754 4.1068 4.1068 4.3276 4.3276 4.5965 4.5965 4.9308 4.9308 7.3351 7.3351 7.6838 7.6838 16.7163 16.7163 18.1410 18.1410 k = 0.3841 0.2217-0.1575 ( 1149 PWs) bands (ev): -11.8802 -11.8802 -11.3408 -11.3408 0.0337 0.0337 1.0779 1.0779 1.4665 1.4665 2.2179 2.2179 3.2902 3.2902 4.0802 4.0802 4.3202 4.3202 4.5659 4.5659 4.9177 4.9177 7.3477 7.3477 7.6902 7.6902 16.7588 16.7588 18.0970 18.0970 k = 0.3913 0.2259-0.1605 ( 1151 PWs) bands (ev): -11.8493 -11.8493 -11.3459 -11.3459 -0.0158 -0.0158 1.0854 1.0854 1.4683 1.4683 2.2420 2.2420 3.3058 3.3058 4.0571 4.0571 4.3123 4.3123 4.5354 4.5354 4.9049 4.9049 7.3599 7.3599 7.6962 7.6962 16.7980 16.7980 18.0544 18.0544 k = 0.3986 0.2300-0.1634 ( 1151 PWs) bands (ev): -11.8192 -11.8192 -11.3514 -11.3514 -0.0631 -0.0631 1.0936 1.0936 1.4699 1.4699 2.2637 2.2637 3.3221 3.3221 4.0377 4.0377 4.3039 4.3039 4.5052 4.5052 4.8923 4.8923 7.3714 7.3714 7.7022 7.7022 16.8339 16.8339 18.0136 18.0136 k = 0.4058 0.2342-0.1664 ( 1155 PWs) bands (ev): -11.7900 -11.7900 -11.3572 -11.3572 -0.1081 -0.1081 1.1022 1.1022 1.4711 1.4711 2.2829 2.2829 3.3388 3.3388 4.0220 4.0220 4.2948 4.2948 4.4754 4.4754 4.8801 4.8801 7.3823 7.3823 7.7078 7.7078 16.8667 16.8667 17.9747 17.9747 k = 0.4130 0.2384-0.1694 ( 1155 PWs) bands (ev): -11.7618 -11.7618 -11.3635 -11.3635 -0.1505 -0.1505 1.1112 1.1112 1.4721 1.4721 2.2995 2.2995 3.3560 3.3560 4.0100 4.0100 4.2850 4.2850 4.4463 4.4463 4.8684 4.8684 7.3925 7.3925 7.7131 7.7131 16.8963 16.8963 17.9379 17.9379 k = 0.4203 0.2426-0.1724 ( 1157 PWs) bands (ev): -11.7346 -11.7346 -11.3703 -11.3703 -0.1901 -0.1901 1.1203 1.1203 1.4729 1.4729 2.3134 2.3134 3.3733 3.3733 4.0018 4.0018 4.2746 4.2746 4.4179 4.4179 4.8570 4.8570 7.4021 7.4021 7.7181 7.7181 16.9229 16.9229 17.9035 17.9035 k = 0.4275 0.2468-0.1753 ( 1157 PWs) bands (ev): -11.7085 -11.7085 -11.3776 -11.3776 -0.2268 -0.2268 1.1293 1.1293 1.4735 1.4735 2.3249 2.3249 3.3907 3.3907 3.9971 3.9971 4.2634 4.2634 4.3906 4.3906 4.8463 4.8463 7.4108 7.4108 7.7228 7.7228 16.9466 16.9466 17.8715 17.8715 k = 0.4348 0.2510-0.1783 ( 1152 PWs) bands (ev): -11.6834 -11.6834 -11.3853 -11.3853 -0.2603 -0.2603 1.1382 1.1382 1.4740 1.4740 2.3341 2.3341 3.4078 3.4078 3.9959 3.9959 4.2516 4.2516 4.3644 4.3644 4.8365 4.8365 7.4189 7.4189 7.7271 7.7271 16.9676 16.9676 17.8422 17.8422 k = 0.4420 0.2551-0.1813 ( 1156 PWs) bands (ev): -11.6594 -11.6594 -11.3936 -11.3936 -0.2907 -0.2907 1.1468 1.1468 1.4742 1.4742 2.3412 2.3412 3.4243 3.4243 3.9977 3.9977 4.2389 4.2389 4.3398 4.3398 4.8272 4.8272 7.4261 7.4261 7.7310 7.7310 16.9859 16.9859 17.8156 17.8156 k = 0.4493 0.2593-0.1843 ( 1153 PWs) bands (ev): -11.6367 -11.6367 -11.4024 -11.4024 -0.3178 -0.3178 1.1548 1.1548 1.4745 1.4745 2.3465 2.3465 3.4401 3.4401 4.0023 4.0023 4.2257 4.2257 4.3169 4.3169 4.8190 4.8190 7.4326 7.4326 7.7345 7.7345 17.0018 17.0018 17.7919 17.7919 k = 0.4565 0.2635-0.1872 ( 1153 PWs) bands (ev): -11.6152 -11.6152 -11.4117 -11.4117 -0.3414 -0.3414 1.1621 1.1621 1.4746 1.4746 2.3503 2.3503 3.4547 3.4547 4.0093 4.0093 4.2119 4.2119 4.2962 4.2962 4.8115 4.8115 7.4382 7.4382 7.7376 7.7376 17.0153 17.0153 17.7712 17.7712 k = 0.4638 0.2677-0.1902 ( 1155 PWs) bands (ev): -11.5951 -11.5951 -11.4214 -11.4214 -0.3615 -0.3615 1.1686 1.1686 1.4747 1.4747 2.3529 2.3529 3.4679 3.4679 4.0181 4.0181 4.1978 4.1978 4.2779 4.2779 4.8050 4.8050 7.4429 7.4429 7.7402 7.7402 17.0265 17.0265 17.7534 17.7534 k = 0.4710 0.2719-0.1932 ( 1155 PWs) bands (ev): -11.5765 -11.5765 -11.4314 -11.4314 -0.3781 -0.3781 1.1742 1.1742 1.4748 1.4748 2.3545 2.3545 3.4794 3.4794 4.0283 4.0283 4.1837 4.1837 4.2624 4.2624 4.7997 4.7997 7.4469 7.4469 7.7424 7.7424 17.0355 17.0355 17.7388 17.7388 k = 0.4783 0.2761-0.1961 ( 1159 PWs) bands (ev): -11.5599 -11.5599 -11.4414 -11.4414 -0.3910 -0.3910 1.1786 1.1786 1.4748 1.4748 2.3554 2.3554 3.4887 3.4887 4.0390 4.0390 4.1701 4.1701 4.2498 4.2498 4.7954 4.7954 7.4499 7.4499 7.7441 7.7441 17.0424 17.0424 17.7274 17.7274 k = 0.4855 0.2802-0.1991 ( 1157 PWs) bands (ev): -11.5458 -11.5458 -11.4506 -11.4506 -0.4003 -0.4003 1.1818 1.1818 1.4749 1.4749 2.3560 2.3560 3.4956 3.4956 4.0491 4.0491 4.1582 4.1582 4.2407 4.2407 4.7924 4.7924 7.4521 7.4521 7.7453 7.7453 17.0474 17.0474 17.7192 17.7192 k = 0.4928 0.2844-0.2021 ( 1157 PWs) bands (ev): -11.5358 -11.5358 -11.4578 -11.4578 -0.4059 -0.4059 1.1838 1.1838 1.4749 1.4749 2.3562 2.3562 3.4999 3.4999 4.0568 4.0568 4.1494 4.1494 4.2351 4.2351 4.7906 4.7906 7.4534 7.4534 7.7460 7.7460 17.0503 17.0503 17.7143 17.7143 k = 0.5000 0.2886-0.2051 ( 1158 PWs) bands (ev): -11.5321 -11.5321 -11.4606 -11.4606 -0.4077 -0.4077 1.1845 1.1845 1.4749 1.4749 2.3563 2.3563 3.5013 3.5013 4.0598 4.0598 4.1460 4.1460 4.2332 4.2332 4.7900 4.7900 7.4538 7.4538 7.7463 7.7463 17.0513 17.0513 17.7126 17.7126 k = 0.5000 0.2886-0.2051 ( 1158 PWs) bands (ev): -11.5321 -11.5321 -11.4606 -11.4606 -0.4077 -0.4077 1.1845 1.1845 1.4749 1.4749 2.3563 2.3563 3.5013 3.5013 4.0598 4.0598 4.1460 4.1460 4.2332 4.2332 4.7900 4.7900 7.4538 7.4538 7.7463 7.7463 17.0513 17.0513 17.7126 17.7126 k = 0.5025 0.2900-0.1969 ( 1155 PWs) bands (ev): -11.5319 -11.5319 -11.4609 -11.4609 -0.4072 -0.4072 1.1843 1.1843 1.4748 1.4748 2.3563 2.3563 3.5014 3.5014 4.0599 4.0599 4.1456 4.1456 4.2335 4.2335 4.7905 4.7905 7.4527 7.4527 7.7460 7.7460 17.0534 17.0534 17.7134 17.7134 k = 0.5050 0.2915-0.1888 ( 1155 PWs) bands (ev): -11.5315 -11.5315 -11.4617 -11.4617 -0.4055 -0.4055 1.1839 1.1839 1.4745 1.4745 2.3564 2.3564 3.5015 3.5015 4.0603 4.0603 4.1441 4.1441 4.2343 4.2343 4.7919 4.7919 7.4492 7.4492 7.7453 7.7453 17.0598 17.0598 17.7158 17.7158 k = 0.5075 0.2929-0.1806 ( 1151 PWs) bands (ev): -11.5308 -11.5308 -11.4631 -11.4631 -0.4028 -0.4028 1.1832 1.1832 1.4741 1.4741 2.3566 2.3566 3.5017 3.5017 4.0610 4.0610 4.1419 4.1419 4.2357 4.2357 4.7943 4.7943 7.4436 7.4436 7.7441 7.7441 17.0705 17.0705 17.7198 17.7198 k = 0.5100 0.2944-0.1725 ( 1152 PWs) bands (ev): -11.5298 -11.5298 -11.4651 -11.4651 -0.3989 -0.3989 1.1822 1.1822 1.4734 1.4734 2.3567 2.3567 3.5020 3.5020 4.0617 4.0617 4.1388 4.1388 4.2375 4.2375 4.7976 4.7976 7.4357 7.4357 7.7424 7.7424 17.0853 17.0853 17.7254 17.7254 k = 0.5125 0.2958-0.1643 ( 1150 PWs) bands (ev): -11.5286 -11.5286 -11.4675 -11.4675 -0.3940 -0.3940 1.1810 1.1810 1.4725 1.4725 2.3568 2.3568 3.5023 3.5023 4.0626 4.0626 4.1351 4.1351 4.2398 4.2398 4.8017 4.8017 7.4256 7.4256 7.7402 7.7402 17.1041 17.1041 17.7325 17.7325 k = 0.5150 0.2973-0.1562 ( 1147 PWs) bands (ev): -11.5273 -11.5273 -11.4703 -11.4703 -0.3880 -0.3880 1.1796 1.1796 1.4714 1.4714 2.3567 2.3567 3.5027 3.5027 4.0634 4.0634 4.1310 4.1310 4.2428 4.2428 4.8067 4.8067 7.4135 7.4135 7.7376 7.7376 17.1269 17.1269 17.7411 17.7411 k = 0.5175 0.2987-0.1480 ( 1147 PWs) bands (ev): -11.5259 -11.5259 -11.4735 -11.4735 -0.3810 -0.3810 1.1780 1.1780 1.4702 1.4702 2.3565 2.3565 3.5031 3.5031 4.0639 4.0639 4.1268 4.1268 4.2461 4.2461 4.8124 4.8124 7.3995 7.3995 7.7346 7.7346 17.1534 17.1534 17.7512 17.7512 k = 0.5201 0.3002-0.1399 ( 1149 PWs) bands (ev): -11.5246 -11.5246 -11.4769 -11.4769 -0.3729 -0.3729 1.1763 1.1763 1.4688 1.4688 2.3560 2.3560 3.5036 3.5036 4.0637 4.0637 4.1229 4.1229 4.2499 4.2499 4.8188 4.8188 7.3836 7.3836 7.7311 7.7311 17.1835 17.1835 17.7627 17.7627 k = 0.5226 0.3016-0.1317 ( 1147 PWs) bands (ev): -11.5236 -11.5236 -11.4802 -11.4802 -0.3638 -0.3638 1.1745 1.1745 1.4672 1.4672 2.3553 2.3553 3.5040 3.5040 4.0624 4.0624 4.1200 4.1200 4.2542 4.2542 4.8260 4.8260 7.3659 7.3659 7.7272 7.7272 17.2169 17.2169 17.7756 17.7756 k = 0.5251 0.3031-0.1236 ( 1141 PWs) bands (ev): -11.5233 -11.5233 -11.4831 -11.4831 -0.3537 -0.3537 1.1726 1.1726 1.4655 1.4655 2.3542 2.3542 3.5044 3.5044 4.0596 4.0596 4.1184 4.1184 4.2591 4.2591 4.8337 4.8337 7.3469 7.3469 7.7230 7.7230 17.2533 17.2533 17.7900 17.7900 k = 0.5276 0.3045-0.1154 ( 1141 PWs) bands (ev): -11.5242 -11.5242 -11.4851 -11.4851 -0.3427 -0.3427 1.1707 1.1707 1.4637 1.4637 2.3527 2.3527 3.5048 3.5048 4.0549 4.0549 4.1185 4.1185 4.2643 4.2643 4.8420 4.8420 7.3263 7.3263 7.7183 7.7183 17.2924 17.2924 17.8057 17.8057 k = 0.5301 0.3060-0.1073 ( 1141 PWs) bands (ev): -11.5267 -11.5267 -11.4857 -11.4857 -0.3307 -0.3307 1.1688 1.1688 1.4617 1.4617 2.3506 2.3506 3.5051 3.5051 4.0484 4.0484 4.1203 4.1203 4.2700 4.2700 4.8507 4.8507 7.3045 7.3045 7.7134 7.7134 17.3336 17.3336 17.8230 17.8230 k = 0.5326 0.3074-0.0991 ( 1141 PWs) bands (ev): -11.5309 -11.5309 -11.4848 -11.4848 -0.3178 -0.3178 1.1670 1.1670 1.4596 1.4596 2.3480 2.3480 3.5052 3.5052 4.0405 4.0405 4.1236 4.1236 4.2762 4.2762 4.8599 4.8599 7.2816 7.2816 7.7081 7.7081 17.3765 17.3765 17.8421 17.8421 k = 0.5326 0.3074-0.0991 ( 1141 PWs) bands (ev): -11.5309 -11.5309 -11.4848 -11.4848 -0.3178 -0.3178 1.1670 1.1670 1.4596 1.4596 2.3480 2.3480 3.5052 3.5052 4.0405 4.0405 4.1236 4.1236 4.2762 4.2762 4.8599 4.8599 7.2816 7.2816 7.7081 7.7081 17.3765 17.3765 17.8421 17.8421 k = 0.5312 0.3066-0.0906 ( 1139 PWs) bands (ev): -11.5264 -11.5264 -11.4882 -11.4882 -0.3087 -0.3087 1.1750 1.1750 1.4564 1.4564 2.3329 2.3329 3.5143 3.5143 4.0283 4.0283 4.1268 4.1268 4.2739 4.2739 4.8635 4.8635 7.2658 7.2658 7.7024 7.7024 17.4158 17.4158 17.8663 17.8663 k = 0.5299 0.3058-0.0820 ( 1135 PWs) bands (ev): -11.5233 -11.5233 -11.4904 -11.4904 -0.2987 -0.2987 1.1839 1.1839 1.4531 1.4531 2.3160 2.3160 3.5238 3.5238 4.0159 4.0159 4.1302 4.1302 4.2715 4.2715 4.8671 4.8671 7.2499 7.2499 7.6964 7.6964 17.4558 17.4558 17.8927 17.8927 k = 0.5285 0.3051-0.0735 ( 1135 PWs) bands (ev): -11.5220 -11.5220 -11.4908 -11.4908 -0.2878 -0.2878 1.1936 1.1936 1.4496 1.4496 2.2973 2.2973 3.5335 3.5335 4.0037 4.0037 4.1334 4.1334 4.2691 4.2691 4.8704 4.8704 7.2338 7.2338 7.6901 7.6901 17.4963 17.4963 17.9211 17.9211 k = 0.5272 0.3043-0.0649 ( 1135 PWs) bands (ev): -11.5227 -11.5227 -11.4893 -11.4893 -0.2761 -0.2761 1.2042 1.2042 1.4461 1.4461 2.2769 2.2769 3.5435 3.5435 3.9916 3.9916 4.1364 4.1364 4.2668 4.2668 4.8734 4.8734 7.2178 7.2178 7.6836 7.6836 17.5369 17.5369 17.9513 17.9513 k = 0.5258 0.3035-0.0564 ( 1136 PWs) bands (ev): -11.5249 -11.5249 -11.4864 -11.4864 -0.2638 -0.2638 1.2156 1.2156 1.4424 1.4424 2.2550 2.2550 3.5536 3.5536 3.9800 3.9800 4.1393 4.1393 4.2645 4.2645 4.8762 4.8762 7.2019 7.2019 7.6769 7.6769 17.5775 17.5775 17.9830 17.9830 k = 0.5244 0.3027-0.0479 ( 1138 PWs) bands (ev): -11.5279 -11.5279 -11.4828 -11.4828 -0.2510 -0.2510 1.2279 1.2279 1.4387 1.4387 2.2316 2.2316 3.5639 3.5639 3.9687 3.9687 4.1419 4.1419 4.2623 4.2623 4.8787 4.8787 7.1863 7.1863 7.6702 7.6702 17.6179 17.6179 18.0161 18.0161 k = 0.5231 0.3019-0.0393 ( 1142 PWs) bands (ev): -11.5313 -11.5313 -11.4788 -11.4788 -0.2377 -0.2377 1.2409 1.2409 1.4350 1.4350 2.2067 2.2067 3.5741 3.5741 3.9579 3.9579 4.1444 4.1444 4.2601 4.2601 4.8810 4.8810 7.1710 7.1710 7.6632 7.6632 17.6576 17.6576 18.0503 18.0503 k = 0.5217 0.3011-0.0308 ( 1145 PWs) bands (ev): -11.5348 -11.5348 -11.4748 -11.4748 -0.2242 -0.2242 1.2549 1.2549 1.4313 1.4313 2.1806 2.1806 3.5843 3.5843 3.9476 3.9476 4.1466 4.1466 4.2579 4.2579 4.8830 4.8830 7.1561 7.1561 7.6563 7.6563 17.6967 17.6967 18.0853 18.0853 k = 0.5204 0.3004-0.0222 ( 1147 PWs) bands (ev): -11.5383 -11.5383 -11.4708 -11.4708 -0.2105 -0.2105 1.2696 1.2696 1.4277 1.4277 2.1534 2.1534 3.5945 3.5945 3.9379 3.9379 4.1487 4.1487 4.2559 4.2559 4.8847 4.8847 7.1417 7.1417 7.6495 7.6495 17.7347 17.7347 18.1207 18.1207 k = 0.5190 0.2996-0.0137 ( 1145 PWs) bands (ev): -11.5418 -11.5418 -11.4670 -11.4670 -0.1967 -0.1967 1.2851 1.2851 1.4243 1.4243 2.1252 2.1252 3.6044 3.6044 3.9288 3.9288 4.1506 4.1506 4.2539 4.2539 4.8861 4.8861 7.1279 7.1279 7.6429 7.6429 17.7714 17.7714 18.1563 18.1563 k = 0.5177 0.2988-0.0051 ( 1147 PWs) bands (ev): -11.5451 -11.5451 -11.4633 -11.4633 -0.1830 -0.1830 1.3014 1.3014 1.4210 1.4210 2.0961 2.0961 3.6140 3.6140 3.9203 3.9203 4.1523 4.1523 4.2520 4.2520 4.8873 4.8873 7.1147 7.1147 7.6363 7.6363 17.8068 17.8068 18.1917 18.1917 k = 0.5163 0.2980 0.0034 ( 1147 PWs) bands (ev): -11.5482 -11.5482 -11.4599 -11.4599 -0.1695 -0.1695 1.3185 1.3185 1.4179 1.4179 2.0663 2.0663 3.6233 3.6233 3.9125 3.9125 4.1538 4.1538 4.2502 4.2502 4.8882 4.8882 7.1022 7.1022 7.6301 7.6301 17.8405 17.8405 18.2265 18.2265 k = 0.5149 0.2972 0.0120 ( 1145 PWs) bands (ev): -11.5512 -11.5512 -11.4567 -11.4567 -0.1564 -0.1564 1.3362 1.3362 1.4150 1.4150 2.0361 2.0361 3.6322 3.6322 3.9053 3.9053 4.1553 4.1553 4.2485 4.2485 4.8890 4.8890 7.0905 7.0905 7.6241 7.6241 17.8724 17.8724 18.2603 18.2603 k = 0.5136 0.2964 0.0205 ( 1145 PWs) bands (ev): -11.5539 -11.5539 -11.4537 -11.4537 -0.1439 -0.1439 1.3544 1.3544 1.4124 1.4124 2.0056 2.0056 3.6406 3.6406 3.8988 3.8988 4.1565 4.1565 4.2468 4.2468 4.8896 4.8896 7.0797 7.0797 7.6184 7.6184 17.9022 17.9022 18.2928 18.2928 k = 0.5122 0.2957 0.0290 ( 1141 PWs) bands (ev): -11.5565 -11.5565 -11.4510 -11.4510 -0.1320 -0.1320 1.3728 1.3728 1.4106 1.4106 1.9751 1.9751 3.6485 3.6485 3.8929 3.8929 4.1575 4.1575 4.2453 4.2453 4.8900 4.8900 7.0698 7.0698 7.6132 7.6132 17.9299 17.9299 18.3236 18.3236 k = 0.5109 0.2949 0.0376 ( 1138 PWs) bands (ev): -11.5587 -11.5587 -11.4485 -11.4485 -0.1210 -0.1210 1.3898 1.3898 1.4109 1.4109 1.9448 1.9448 3.6557 3.6557 3.8877 3.8877 4.1585 4.1585 4.2439 4.2439 4.8903 4.8903 7.0608 7.0608 7.6084 7.6084 17.9552 17.9552 18.3522 18.3522 k = 0.5095 0.2941 0.0461 ( 1142 PWs) bands (ev): -11.5608 -11.5608 -11.4464 -11.4464 -0.1109 -0.1109 1.3987 1.3987 1.4196 1.4196 1.9151 1.9151 3.6622 3.6622 3.8831 3.8831 4.1592 4.1592 4.2427 4.2427 4.8904 4.8904 7.0528 7.0528 7.6039 7.6039 17.9780 17.9780 18.3784 18.3784 k = 0.5081 0.2933 0.0547 ( 1141 PWs) bands (ev): -11.5625 -11.5625 -11.4445 -11.4445 -0.1018 -0.1018 1.3995 1.3995 1.4368 1.4368 1.8864 1.8864 3.6680 3.6680 3.8792 3.8792 4.1599 4.1599 4.2415 4.2415 4.8905 4.8905 7.0458 7.0458 7.6001 7.6001 17.9981 17.9981 18.4019 18.4019 k = 0.5068 0.2925 0.0632 ( 1141 PWs) bands (ev): -11.5640 -11.5640 -11.4429 -11.4429 -0.0939 -0.0939 1.3986 1.3986 1.4555 1.4555 1.8592 1.8592 3.6730 3.6730 3.8758 3.8758 4.1604 4.1604 4.2405 4.2405 4.8905 4.8905 7.0398 7.0398 7.5967 7.5967 18.0154 18.0154 18.4222 18.4222 k = 0.5054 0.2917 0.0718 ( 1143 PWs) bands (ev): -11.5653 -11.5653 -11.4416 -11.4416 -0.0874 -0.0874 1.3976 1.3976 1.4737 1.4737 1.8343 1.8343 3.6772 3.6772 3.8731 3.8731 4.1607 4.1607 4.2397 4.2397 4.8904 4.8904 7.0348 7.0348 7.5939 7.5939 18.0297 18.0297 18.4393 18.4393 k = 0.5041 0.2910 0.0803 ( 1142 PWs) bands (ev): -11.5663 -11.5663 -11.4406 -11.4406 -0.0822 -0.0822 1.3967 1.3967 1.4902 1.4902 1.8125 1.8125 3.6804 3.6804 3.8710 3.8710 4.1611 4.1611 4.2391 4.2391 4.8904 4.8904 7.0310 7.0310 7.5917 7.5917 18.0410 18.0410 18.4527 18.4527 k = 0.5027 0.2902 0.0888 ( 1144 PWs) bands (ev): -11.5670 -11.5670 -11.4399 -11.4399 -0.0784 -0.0784 1.3959 1.3959 1.5036 1.5036 1.7953 1.7953 3.6828 3.6828 3.8695 3.8695 4.1613 4.1613 4.2386 4.2386 4.8903 4.8903 7.0282 7.0282 7.5901 7.5901 18.0490 18.0490 18.4625 18.4625 k = 0.5014 0.2894 0.0974 ( 1144 PWs) bands (ev): -11.5674 -11.5674 -11.4394 -11.4394 -0.0761 -0.0761 1.3955 1.3955 1.5126 1.5126 1.7840 1.7840 3.6842 3.6842 3.8687 3.8687 4.1614 4.1614 4.2383 4.2383 4.8903 4.8903 7.0266 7.0266 7.5892 7.5892 18.0539 18.0539 18.4684 18.4684 k = 0.5000 0.2886 0.1059 ( 1144 PWs) bands (ev): -11.5675 -11.5675 -11.4393 -11.4393 -0.0753 -0.0753 1.3954 1.3954 1.5158 1.5158 1.7800 1.7800 3.6847 3.6847 3.8684 3.8684 4.1614 4.1614 4.2382 4.2382 4.8903 4.8903 7.0260 7.0260 7.5889 7.5889 18.0556 18.0556 18.4704 18.4704 k = 0.5000 0.2886 0.1059 ( 1144 PWs) bands (ev): -11.5675 -11.5675 -11.4393 -11.4393 -0.0753 -0.0753 1.3954 1.3954 1.5158 1.5158 1.7800 1.7800 3.6847 3.6847 3.8684 3.8684 4.1614 4.1614 4.2382 4.2382 4.8903 4.8903 7.0260 7.0260 7.5889 7.5889 18.0556 18.0556 18.4704 18.4704 k = 0.5045 0.2808 0.1059 ( 1144 PWs) bands (ev): -11.5673 -11.5673 -11.4392 -11.4392 -0.0743 -0.0743 1.3835 1.3835 1.5283 1.5283 1.7804 1.7804 3.6778 3.6778 3.8648 3.8648 4.1647 4.1647 4.2415 4.2415 4.8915 4.8915 7.0262 7.0262 7.5875 7.5875 18.0582 18.0582 18.4720 18.4720 k = 0.5090 0.2731 0.1059 ( 1142 PWs) bands (ev): -11.5665 -11.5665 -11.4389 -11.4389 -0.0712 -0.0712 1.3563 1.3563 1.5571 1.5571 1.7816 1.7816 3.6579 3.6579 3.8545 3.8545 4.1741 4.1741 4.2511 4.2511 4.8951 4.8951 7.0268 7.0268 7.5835 7.5835 18.0660 18.0660 18.4769 18.4769 k = 0.5134 0.2653 0.1059 ( 1140 PWs) bands (ev): -11.5652 -11.5652 -11.4385 -11.4385 -0.0661 -0.0661 1.3234 1.3234 1.5926 1.5926 1.7835 1.7835 3.6267 3.6267 3.8385 3.8385 4.1877 4.1877 4.2660 4.2660 4.9010 4.9010 7.0279 7.0279 7.5769 7.5769 18.0789 18.0789 18.4850 18.4850 k = 0.5179 0.2576 0.1059 ( 1136 PWs) bands (ev): -11.5634 -11.5634 -11.4380 -11.4380 -0.0588 -0.0588 1.2886 1.2886 1.6309 1.6309 1.7862 1.7862 3.5860 3.5860 3.8180 3.8180 4.2039 4.2039 4.2851 4.2851 4.9091 4.9091 7.0293 7.0293 7.5676 7.5676 18.0969 18.0969 18.4962 18.4962 k = 0.5224 0.2498 0.1059 ( 1136 PWs) bands (ev): -11.5611 -11.5611 -11.4372 -11.4372 -0.0496 -0.0496 1.2534 1.2534 1.6706 1.6706 1.7897 1.7897 3.5378 3.5378 3.7941 3.7941 4.2208 4.2208 4.3072 4.3072 4.9192 4.9192 7.0311 7.0311 7.5560 7.5560 18.1198 18.1198 18.5105 18.5105 k = 0.5269 0.2421 0.1059 ( 1134 PWs) bands (ev): -11.5584 -11.5584 -11.4364 -11.4364 -0.0383 -0.0383 1.2183 1.2183 1.7108 1.7108 1.7944 1.7944 3.4837 3.4837 3.7676 3.7676 4.2373 4.2373 4.3315 4.3315 4.9311 4.9311 7.0332 7.0332 7.5420 7.5420 18.1474 18.1474 18.5277 18.5277 k = 0.5313 0.2343 0.1059 ( 1136 PWs) bands (ev): -11.5551 -11.5551 -11.4353 -11.4353 -0.0250 -0.0250 1.1836 1.1836 1.7499 1.7499 1.8012 1.8012 3.4248 3.4248 3.7391 3.7391 4.2526 4.2526 4.3572 4.3572 4.9446 4.9446 7.0357 7.0357 7.5258 7.5258 18.1796 18.1796 18.5477 18.5477 k = 0.5358 0.2265 0.1059 ( 1136 PWs) bands (ev): -11.5515 -11.5515 -11.4341 -11.4341 -0.0097 -0.0097 1.1496 1.1496 1.7822 1.7822 1.8158 1.8158 3.3622 3.3622 3.7092 3.7092 4.2661 4.2661 4.3840 4.3840 4.9592 4.9592 7.0385 7.0385 7.5078 7.5078 18.2162 18.2162 18.5704 18.5704 k = 0.5403 0.2188 0.1059 ( 1136 PWs) bands (ev): -11.5474 -11.5474 -11.4328 -11.4328 0.0075 0.0075 1.1163 1.1163 1.7979 1.7979 1.8476 1.8476 3.2966 3.2966 3.6780 3.6780 4.2777 4.2777 4.4115 4.4115 4.9749 4.9749 7.0415 7.0415 7.4880 7.4880 18.2569 18.2569 18.5955 18.5955 k = 0.5448 0.2110 0.1059 ( 1136 PWs) bands (ev): -11.5428 -11.5428 -11.4314 -11.4314 0.0267 0.0267 1.0838 1.0838 1.8061 1.8061 1.8876 1.8876 3.2288 3.2288 3.6460 3.6460 4.2871 4.2871 4.4394 4.4394 4.9911 4.9911 7.0447 7.0447 7.4666 7.4666 18.3015 18.3015 18.6229 18.6229 k = 0.5493 0.2033 0.1059 ( 1134 PWs) bands (ev): -11.5379 -11.5379 -11.4298 -11.4298 0.0478 0.0478 1.0521 1.0521 1.8125 1.8125 1.9293 1.9293 3.1592 3.1592 3.6132 3.6132 4.2946 4.2946 4.4676 4.4676 5.0076 5.0076 7.0482 7.0482 7.4441 7.4441 18.3496 18.3496 18.6524 18.6524 k = 0.5537 0.1955 0.1059 ( 1136 PWs) bands (ev): -11.5327 -11.5327 -11.4280 -11.4280 0.0708 0.0708 1.0215 1.0215 1.8184 1.8184 1.9717 1.9717 3.0886 3.0886 3.5797 3.5797 4.3000 4.3000 4.4956 4.4956 5.0239 5.0239 7.0518 7.0518 7.4206 7.4206 18.4009 18.4009 18.6837 18.6837 k = 0.5582 0.1877 0.1059 ( 1138 PWs) bands (ev): -11.5271 -11.5271 -11.4262 -11.4262 0.0955 0.0955 0.9918 0.9918 1.8237 1.8237 2.0142 2.0142 3.0174 3.0174 3.5456 3.5456 4.3036 4.3036 4.5235 4.5235 5.0400 5.0400 7.0556 7.0556 7.3963 7.3963 18.4553 18.4553 18.7167 18.7167 k = 0.5627 0.1800 0.1059 ( 1138 PWs) bands (ev): -11.5213 -11.5213 -11.4242 -11.4242 0.1221 0.1221 0.9631 0.9631 1.8283 1.8283 2.0567 2.0567 2.9463 2.9463 3.5111 3.5111 4.3055 4.3055 4.5512 4.5512 5.0554 5.0554 7.0594 7.0594 7.3716 7.3716 18.5122 18.5122 18.7510 18.7510 k = 0.5672 0.1722 0.1059 ( 1136 PWs) bands (ev): -11.5152 -11.5152 -11.4222 -11.4222 0.1504 0.1504 0.9355 0.9355 1.8320 1.8320 2.0991 2.0991 2.8759 2.8759 3.4761 3.4761 4.3059 4.3059 4.5785 4.5785 5.0701 5.0701 7.0633 7.0633 7.3468 7.3468 18.5713 18.5713 18.7864 18.7864 k = 0.5716 0.1645 0.1059 ( 1136 PWs) bands (ev): -11.5088 -11.5088 -11.4200 -11.4200 0.1803 0.1803 0.9090 0.9090 1.8342 1.8342 2.1413 2.1413 2.8069 2.8069 3.4407 3.4407 4.3049 4.3049 4.6052 4.6052 5.0837 5.0837 7.0672 7.0672 7.3221 7.3221 18.6324 18.6324 18.8227 18.8227 k = 0.5761 0.1567 0.1059 ( 1132 PWs) bands (ev): -11.5023 -11.5023 -11.4177 -11.4177 0.2119 0.2119 0.8837 0.8837 1.8345 1.8345 2.1831 2.1831 2.7401 2.7401 3.4050 3.4050 4.3026 4.3026 4.6314 4.6314 5.0963 5.0963 7.0712 7.0712 7.2978 7.2978 18.6951 18.6951 18.8597 18.8597 k = 0.5806 0.1490 0.1059 ( 1130 PWs) bands (ev): -11.4957 -11.4957 -11.4154 -11.4154 0.2451 0.2451 0.8595 0.8595 1.8321 1.8321 2.2245 2.2245 2.6764 2.6764 3.3689 3.3689 4.2992 4.2992 4.6569 4.6569 5.1075 5.1075 7.0750 7.0750 7.2740 7.2740 18.7589 18.7589 18.8970 18.8970 k = 0.5851 0.1412 0.1059 ( 1128 PWs) bands (ev): -11.4890 -11.4890 -11.4130 -11.4130 0.2797 0.2797 0.8365 0.8365 1.8261 1.8261 2.2653 2.2653 2.6170 2.6170 3.3326 3.3326 4.2949 4.2949 4.6818 4.6818 5.1174 5.1174 7.0788 7.0788 7.2511 7.2511 18.8235 18.8235 18.9344 18.9344 k = 0.5896 0.1334 0.1059 ( 1128 PWs) bands (ev): -11.4822 -11.4822 -11.4105 -11.4105 0.3156 0.3156 0.8146 0.8146 1.8156 1.8156 2.3055 2.3055 2.5630 2.5630 3.2960 3.2960 4.2896 4.2896 4.7058 4.7058 5.1257 5.1257 7.0825 7.0825 7.2294 7.2294 18.8886 18.8886 18.9718 18.9718 k = 0.5940 0.1257 0.1059 ( 1128 PWs) bands (ev): -11.4754 -11.4754 -11.4080 -11.4080 0.3529 0.3529 0.7940 0.7940 1.7997 1.7997 2.3448 2.3448 2.5156 2.5156 3.2594 3.2594 4.2836 4.2836 4.7291 4.7291 5.1325 5.1325 7.0860 7.0860 7.2089 7.2089 18.9538 18.9538 19.0088 19.0088 k = 0.5985 0.1179 0.1059 ( 1128 PWs) bands (ev): -11.4687 -11.4687 -11.4054 -11.4054 0.3913 0.3913 0.7745 0.7745 1.7776 1.7776 2.3828 2.3828 2.4760 2.4760 3.2228 3.2228 4.2769 4.2769 4.7516 4.7516 5.1378 5.1378 7.0894 7.0894 7.1898 7.1898 19.0185 19.0185 19.0455 19.0455 k = 0.6030 0.1102 0.1059 ( 1126 PWs) bands (ev): -11.4621 -11.4621 -11.4028 -11.4028 0.4308 0.4308 0.7564 0.7564 1.7490 1.7490 2.4175 2.4175 2.4469 2.4469 3.1864 3.1864 4.2697 4.2697 4.7733 4.7733 5.1414 5.1414 7.0925 7.0925 7.1724 7.1724 19.0779 19.0779 19.0863 19.0863 k = 0.6075 0.1024 0.1059 ( 1128 PWs) bands (ev): -11.4557 -11.4557 -11.4002 -11.4002 0.4711 0.4711 0.7394 0.7394 1.7137 1.7137 2.4169 2.4169 2.4596 2.4596 3.1505 3.1505 4.2620 4.2620 4.7942 4.7942 5.1435 5.1435 7.0954 7.0954 7.1567 7.1567 19.1148 19.1148 19.1478 19.1478 k = 0.6119 0.0947 0.1059 ( 1132 PWs) bands (ev): -11.4495 -11.4495 -11.3976 -11.3976 0.5121 0.5121 0.7237 0.7237 1.6726 1.6726 2.4024 2.4024 2.4924 2.4924 3.1155 3.1155 4.2538 4.2538 4.8143 4.8143 5.1439 5.1439 7.0979 7.0979 7.1429 7.1429 19.1484 19.1484 19.2102 19.2102 k = 0.6164 0.0869 0.1059 ( 1134 PWs) bands (ev): -11.4435 -11.4435 -11.3949 -11.3949 0.5536 0.5536 0.7093 0.7093 1.6266 1.6266 2.3939 2.3939 2.5238 2.5238 3.0820 3.0820 4.2454 4.2454 4.8338 4.8338 5.1426 5.1426 7.0999 7.0999 7.1313 7.1313 19.1807 19.1807 19.2713 19.2713 k = 0.6209 0.0791 0.1059 ( 1136 PWs) bands (ev): -11.4379 -11.4379 -11.3923 -11.3923 0.5952 0.5952 0.6963 0.6963 1.5772 1.5772 2.3911 2.3911 2.5522 2.5522 3.0508 3.0508 4.2369 4.2369 4.8525 4.8525 5.1398 5.1398 7.1009 7.1009 7.1222 7.1222 19.2114 19.2114 19.3309 19.3309 k = 0.6254 0.0714 0.1059 ( 1138 PWs) bands (ev): -11.4326 -11.4326 -11.3897 -11.3897 0.6358 0.6358 0.6853 0.6853 1.5256 1.5256 2.3933 2.3933 2.5764 2.5764 3.0231 3.0231 4.2282 4.2282 4.8705 4.8705 5.1353 5.1353 7.1000 7.1000 7.1168 7.1168 19.2405 19.2405 19.3886 19.3886 k = 0.6299 0.0636 0.1059 ( 1136 PWs) bands (ev): -11.4278 -11.4278 -11.3872 -11.3872 0.6646 0.6646 0.6868 0.6868 1.4733 1.4733 2.3994 2.3994 2.5950 2.5950 3.0004 3.0004 4.2196 4.2196 4.8880 4.8880 5.1295 5.1295 7.0969 7.0969 7.1151 7.1151 19.2676 19.2676 19.4443 19.4443 k = 0.6343 0.0559 0.1059 ( 1136 PWs) bands (ev): -11.4235 -11.4235 -11.3847 -11.3847 0.6603 0.6603 0.7214 0.7214 1.4217 1.4217 2.4086 2.4086 2.6061 2.6061 2.9845 2.9845 4.2112 4.2112 4.9048 4.9048 5.1221 5.1221 7.0934 7.0934 7.1154 7.1154 19.2927 19.2927 19.4978 19.4978 k = 0.6388 0.0481 0.1059 ( 1136 PWs) bands (ev): -11.4198 -11.4198 -11.3822 -11.3822 0.6524 0.6524 0.7587 0.7587 1.3723 1.3723 2.4203 2.4203 2.6083 2.6083 2.9770 2.9770 4.2030 4.2030 4.9210 4.9210 5.1133 5.1133 7.0905 7.0905 7.1165 7.1165 19.3155 19.3155 19.5490 19.5490 k = 0.6433 0.0403 0.1059 ( 1136 PWs) bands (ev): -11.4166 -11.4166 -11.3798 -11.3798 0.6451 0.6451 0.7929 0.7929 1.3271 1.3271 2.4337 2.4337 2.6012 2.6012 2.9787 2.9787 4.1951 4.1951 4.9365 4.9365 5.1033 5.1033 7.0888 7.0888 7.1178 7.1178 19.3356 19.3356 19.5977 19.5977 k = 0.6478 0.0326 0.1059 ( 1136 PWs) bands (ev): -11.4142 -11.4142 -11.3776 -11.3776 0.6386 0.6386 0.8218 0.8218 1.2884 1.2884 2.4482 2.4482 2.5858 2.5858 2.9887 2.9887 4.1877 4.1877 4.9512 4.9512 5.0923 5.0923 7.0882 7.0882 7.1191 7.1191 19.3527 19.3527 19.6437 19.6437 k = 0.6523 0.0248 0.1059 ( 1134 PWs) bands (ev): -11.4124 -11.4124 -11.3754 -11.3754 0.6332 0.6332 0.8426 0.8426 1.2592 1.2592 2.4628 2.4628 2.5645 2.5645 3.0057 3.0057 4.1810 4.1810 4.9647 4.9647 5.0807 5.0807 7.0888 7.0888 7.1205 7.1205 19.3662 19.3662 19.6869 19.6869 k = 0.6567 0.0171 0.1059 ( 1138 PWs) bands (ev): -11.4114 -11.4114 -11.3734 -11.3734 0.6286 0.6286 0.8523 0.8523 1.2427 1.2427 2.4744 2.4744 2.5417 2.5417 3.0278 3.0278 4.1750 4.1750 4.9764 4.9764 5.0694 5.0694 7.0902 7.0902 7.1217 7.1217 19.3755 19.3755 19.7273 19.7273 k = 0.6612 0.0093 0.1059 ( 1132 PWs) bands (ev): -11.4113 -11.4113 -11.3714 -11.3714 0.6249 0.6249 0.8492 0.8492 1.2407 1.2407 2.4733 2.4733 2.5288 2.5288 3.0536 3.0536 4.1700 4.1700 4.9844 4.9844 5.0604 5.0604 7.0927 7.0927 7.1229 7.1229 19.3797 19.3797 19.7645 19.7645 k = 0.6657 0.0016 0.1059 ( 1132 PWs) bands (ev): -11.4120 -11.4120 -11.3696 -11.3696 0.6220 0.6220 0.8342 0.8342 1.2523 1.2523 2.4511 2.4511 2.5351 2.5351 3.0820 3.0820 4.1660 4.1660 4.9857 4.9857 5.0564 5.0564 7.0958 7.0958 7.1242 7.1242 19.3776 19.3776 19.7982 19.7982 k = 0.6702-0.0062 0.1059 ( 1136 PWs) bands (ev): -11.4137 -11.4137 -11.3680 -11.3680 0.6198 0.6198 0.8106 0.8106 1.2745 1.2745 2.4192 2.4192 2.5496 2.5496 3.1122 3.1122 4.1632 4.1632 4.9785 4.9785 5.0596 5.0596 7.0995 7.0995 7.1254 7.1254 19.3681 19.3681 19.8280 19.8280 k = 0.6746-0.0140 0.1059 ( 1136 PWs) bands (ev): -11.4164 -11.4164 -11.3664 -11.3664 0.6183 0.6183 0.7817 0.7817 1.3039 1.3039 2.3846 2.3846 2.5664 2.5664 3.1438 3.1438 4.1618 4.1618 4.9646 4.9646 5.0682 5.0682 7.1034 7.1034 7.1266 7.1266 19.3501 19.3501 19.8534 19.8534 k = 0.6791-0.0217 0.1059 ( 1140 PWs) bands (ev): -11.4200 -11.4200 -11.3651 -11.3651 0.6173 0.6173 0.7504 0.7504 1.3377 1.3377 2.3490 2.3490 2.5835 2.5835 3.1764 3.1764 4.1619 4.1619 4.9468 4.9468 5.0795 5.0795 7.1075 7.1075 7.1280 7.1280 19.3227 19.3227 19.8736 19.8736 k = 0.6836-0.0295 0.1059 ( 1136 PWs) bands (ev): -11.4248 -11.4248 -11.3639 -11.3639 0.6167 0.6167 0.7184 0.7184 1.3740 1.3740 2.3136 2.3136 2.6005 2.6005 3.2100 3.2100 4.1639 4.1639 4.9267 4.9267 5.0923 5.0923 7.1115 7.1115 7.1295 7.1295 19.2860 19.2860 19.8877 19.8877 k = 0.6881-0.0372 0.1059 ( 1138 PWs) bands (ev): -11.4307 -11.4307 -11.3629 -11.3629 0.6164 0.6164 0.6873 0.6873 1.4115 1.4115 2.2788 2.2788 2.6170 2.6170 3.2442 3.2442 4.1677 4.1677 4.9048 4.9048 5.1056 5.1056 7.1152 7.1152 7.1312 7.1312 19.2405 19.2405 19.8950 19.8950 k = 0.3119-0.5404 0.3110 ( 1138 PWs) bands (ev): -11.4307 -11.4307 -11.3629 -11.3629 0.6164 0.6164 0.6873 0.6873 1.4115 1.4115 2.2788 2.2788 2.6170 2.6170 3.2442 3.2442 4.1677 4.1677 4.9048 4.9048 5.1056 5.1056 7.1152 7.1152 7.1312 7.1312 19.2405 19.2405 19.8950 19.8950 k = 0.3075-0.5327 0.3110 ( 1136 PWs) bands (ev): -11.4377 -11.4377 -11.3621 -11.3621 0.6159 0.6159 0.6581 0.6581 1.4491 1.4491 2.2452 2.2452 2.6326 2.6326 3.2788 3.2788 4.1736 4.1736 4.8819 4.8819 5.1192 5.1192 7.1184 7.1184 7.1331 7.1331 19.1879 19.1879 19.8957 19.8957 k = 0.3030-0.5250 0.3110 ( 1138 PWs) bands (ev): -11.4458 -11.4458 -11.3615 -11.3615 0.6132 0.6132 0.6332 0.6332 1.4865 1.4865 2.2130 2.2130 2.6471 2.6471 3.3140 3.3140 4.1816 4.1816 4.8580 4.8580 5.1328 5.1328 7.1210 7.1210 7.1353 7.1353 19.1293 19.1293 19.8898 19.8898 k = 0.2986-0.5172 0.3110 ( 1136 PWs) bands (ev): -11.4551 -11.4551 -11.3611 -11.3611 0.5992 0.5992 0.6221 0.6221 1.5231 1.5231 2.1825 2.1825 2.6605 2.6605 3.3498 3.3498 4.1920 4.1920 4.8335 4.8335 5.1464 5.1464 7.1230 7.1230 7.1375 7.1375 19.0662 19.0662 19.8766 19.8766 k = 0.2941-0.5095 0.3110 ( 1134 PWs) bands (ev): -11.4657 -11.4657 -11.3608 -11.3608 0.5784 0.5784 0.6204 0.6204 1.5586 1.5586 2.1540 2.1540 2.6725 2.6725 3.3860 3.3860 4.2048 4.2048 4.8085 4.8085 5.1598 5.1598 7.1246 7.1246 7.1396 7.1396 18.9998 18.9998 19.8551 19.8551 k = 0.2896-0.5018 0.3110 ( 1134 PWs) bands (ev): -11.4774 -11.4774 -11.3608 -11.3608 0.5591 0.5591 0.6198 0.6198 1.5926 1.5926 2.1277 2.1277 2.6831 2.6831 3.4228 3.4228 4.2200 4.2200 4.7833 4.7833 5.1729 5.1729 7.1258 7.1258 7.1414 7.1414 18.9311 18.9311 19.8255 19.8255 k = 0.2852-0.4941 0.3110 ( 1134 PWs) bands (ev): -11.4905 -11.4905 -11.3611 -11.3611 0.5425 0.5425 0.6193 0.6193 1.6249 1.6249 2.1038 2.1038 2.6919 2.6919 3.4601 3.4601 4.2376 4.2376 4.7579 4.7579 5.1857 5.1857 7.1267 7.1267 7.1429 7.1429 18.8608 18.8608 19.7887 19.7887 k = 0.2807-0.4864 0.3110 ( 1140 PWs) bands (ev): -11.5047 -11.5047 -11.3615 -11.3615 0.5290 0.5290 0.6184 0.6184 1.6554 1.6554 2.0825 2.0825 2.6992 2.6992 3.4979 3.4979 4.2576 4.2576 4.7327 4.7327 5.1980 5.1980 7.1271 7.1271 7.1439 7.1439 18.7894 18.7894 19.7460 19.7460 k = 0.2763-0.4786 0.3110 ( 1140 PWs) bands (ev): -11.5202 -11.5202 -11.3622 -11.3622 0.5187 0.5187 0.6170 0.6170 1.6837 1.6837 2.0641 2.0641 2.7047 2.7047 3.5363 3.5363 4.2799 4.2799 4.7080 4.7080 5.2098 5.2098 7.1269 7.1269 7.1446 7.1446 18.7174 18.7174 19.6989 19.6989 k = 0.2718-0.4709 0.3110 ( 1136 PWs) bands (ev): -11.5369 -11.5369 -11.3631 -11.3631 0.5117 0.5117 0.6151 0.6151 1.7099 1.7099 2.0487 2.0487 2.7085 2.7085 3.5752 3.5752 4.3042 4.3042 4.6840 4.6840 5.2210 5.2210 7.1259 7.1259 7.1453 7.1453 18.6450 18.6450 19.6483 19.6483 k = 0.2674-0.4632 0.3110 ( 1134 PWs) bands (ev): -11.5549 -11.5549 -11.3642 -11.3642 0.5080 0.5080 0.6125 0.6125 1.7337 1.7337 2.0364 2.0364 2.7104 2.7104 3.6147 3.6147 4.3301 4.3301 4.6615 4.6615 5.2316 5.2316 7.1237 7.1237 7.1462 7.1462 18.5723 18.5723 19.5953 19.5953 k = 0.2629-0.4555 0.3110 ( 1136 PWs) bands (ev): -11.5740 -11.5740 -11.3656 -11.3656 0.5077 0.5077 0.6092 0.6092 1.7550 1.7550 2.0273 2.0273 2.7105 2.7105 3.6548 3.6548 4.3567 4.3567 4.6409 4.6409 5.2414 5.2414 7.1202 7.1202 7.1474 7.1474 18.4996 18.4996 19.5404 19.5404 k = 0.2585-0.4478 0.3110 ( 1136 PWs) bands (ev): -11.5944 -11.5944 -11.3673 -11.3673 0.5108 0.5108 0.6052 0.6052 1.7739 1.7739 2.0215 2.0215 2.7088 2.7088 3.6955 3.6955 4.3831 4.3831 4.6236 4.6236 5.2504 5.2504 7.1153 7.1153 7.1491 7.1491 18.4268 18.4268 19.4841 19.4841 k = 0.2540-0.4400 0.3110 ( 1136 PWs) bands (ev): -11.6160 -11.6160 -11.3691 -11.3691 0.5172 0.5172 0.6005 0.6005 1.7902 1.7902 2.0190 2.0190 2.7053 2.7053 3.7368 3.7368 4.4071 4.4071 4.6117 4.6117 5.2586 5.2586 7.1090 7.1090 7.1511 7.1511 18.3541 18.3541 19.4269 19.4269 k = 0.2495-0.4323 0.3110 ( 1134 PWs) bands (ev): -11.6386 -11.6386 -11.3713 -11.3713 0.5270 0.5270 0.5952 0.5952 1.8040 1.8040 2.0198 2.0198 2.7000 2.7000 3.7786 3.7786 4.4254 4.4254 4.6083 4.6083 5.2658 5.2658 7.1015 7.1015 7.1536 7.1536 18.2815 18.2815 19.3691 19.3691 k = 0.2451-0.4246 0.3110 ( 1136 PWs) bands (ev): -11.6624 -11.6624 -11.3736 -11.3736 0.5399 0.5399 0.5894 0.5894 1.8152 1.8152 2.0237 2.0237 2.6931 2.6931 3.8209 3.8209 4.4349 4.4349 4.6165 4.6165 5.2721 5.2721 7.0925 7.0925 7.1564 7.1564 18.2089 18.2089 19.3108 19.3108 k = 0.2406-0.4169 0.3110 ( 1134 PWs) bands (ev): -11.6873 -11.6873 -11.3763 -11.3763 0.5557 0.5557 0.5835 0.5835 1.8239 1.8239 2.0308 2.0308 2.6845 2.6845 3.8638 3.8638 4.4350 4.4350 4.6369 4.6369 5.2773 5.2773 7.0824 7.0824 7.1597 7.1597 18.1364 18.1364 19.2521 19.2521 k = 0.2362-0.4092 0.3110 ( 1134 PWs) bands (ev): -11.7132 -11.7132 -11.3791 -11.3791 0.5700 0.5700 0.5817 0.5817 1.8302 1.8302 2.0410 2.0410 2.6744 2.6744 3.9071 3.9071 4.4282 4.4282 4.6668 4.6668 5.2814 5.2814 7.0711 7.0711 7.1633 7.1633 18.0638 18.0638 19.1931 19.1931 k = 0.2317-0.4014 0.3110 ( 1134 PWs) bands (ev): -11.7401 -11.7401 -11.3822 -11.3822 0.5670 0.5670 0.6002 0.6002 1.8342 1.8342 2.0540 2.0540 2.6628 2.6628 3.9508 3.9508 4.4175 4.4175 4.7029 4.7029 5.2844 5.2844 7.0588 7.0588 7.1672 7.1672 17.9913 17.9913 19.1338 19.1338 k = 0.2273-0.3937 0.3110 ( 1136 PWs) bands (ev): -11.7679 -11.7679 -11.3856 -11.3856 0.5601 0.5601 0.6253 0.6253 1.8358 1.8358 2.0699 2.0699 2.6498 2.6498 3.9948 3.9948 4.4052 4.4052 4.7430 4.7430 5.2862 5.2862 7.0455 7.0455 7.1716 7.1716 17.9186 17.9186 19.0743 19.0743 k = 0.2228-0.3860 0.3110 ( 1136 PWs) bands (ev): -11.7966 -11.7966 -11.3891 -11.3891 0.5529 0.5529 0.6537 0.6537 1.8352 1.8352 2.0883 2.0883 2.6355 2.6355 4.0390 4.0390 4.3926 4.3926 4.7857 4.7857 5.2868 5.2868 7.0314 7.0314 7.1764 7.1764 17.8458 17.8458 19.0144 19.0144 k = 0.2183-0.3783 0.3110 ( 1136 PWs) bands (ev): -11.8261 -11.8261 -11.3929 -11.3929 0.5457 0.5457 0.6848 0.6848 1.8326 1.8326 2.1093 2.1093 2.6200 2.6200 4.0833 4.0833 4.3805 4.3805 4.8299 4.8299 5.2862 5.2862 7.0165 7.0165 7.1816 7.1816 17.7729 17.7729 18.9542 18.9542 k = 0.2139-0.3706 0.3110 ( 1128 PWs) bands (ev): -11.8564 -11.8564 -11.3969 -11.3969 0.5387 0.5387 0.7186 0.7186 1.8281 1.8281 2.1326 2.1326 2.6037 2.6037 4.1275 4.1275 4.3694 4.3694 4.8752 4.8752 5.2843 5.2843 7.0011 7.0011 7.1872 7.1872 17.6998 17.6998 18.8935 18.8935 k = 0.2094-0.3628 0.3110 ( 1134 PWs) bands (ev): -11.8873 -11.8873 -11.4012 -11.4012 0.5321 0.5321 0.7547 0.7547 1.8216 1.8216 2.1580 2.1580 2.5864 2.5864 4.1711 4.1711 4.3594 4.3594 4.9209 4.9209 5.2813 5.2813 6.9852 6.9852 7.1933 7.1933 17.6263 17.6263 18.8324 18.8324 k = 0.2050-0.3551 0.3110 ( 1134 PWs) bands (ev): -11.9190 -11.9190 -11.4056 -11.4056 0.5260 0.5260 0.7931 0.7931 1.8134 1.8134 2.1854 2.1854 2.5686 2.5686 4.2136 4.2136 4.3515 4.3515 4.9666 4.9666 5.2772 5.2772 6.9691 6.9691 7.1998 7.1998 17.5526 17.5526 18.7707 18.7707 k = 0.2005-0.3474 0.3110 ( 1132 PWs) bands (ev): -11.9512 -11.9512 -11.4103 -11.4103 0.5206 0.5206 0.8334 0.8334 1.8036 1.8036 2.2146 2.2146 2.5505 2.5505 4.2534 4.2534 4.3471 4.3471 5.0120 5.0120 5.2721 5.2721 6.9530 6.9530 7.2069 7.2069 17.4786 17.4786 18.7084 18.7084 k = 0.1961-0.3397 0.3110 ( 1140 PWs) bands (ev): -11.9839 -11.9839 -11.4151 -11.4151 0.5158 0.5158 0.8754 0.8754 1.7924 1.7924 2.2452 2.2452 2.5324 2.5324 4.2856 4.2856 4.3507 4.3507 5.0564 5.0564 5.2663 5.2663 6.9369 6.9369 7.2143 7.2143 17.4042 17.4042 18.6453 18.6453 k = 0.1916-0.3320 0.3110 ( 1142 PWs) bands (ev): -12.0171 -12.0171 -11.4202 -11.4202 0.5119 0.5119 0.9188 0.9188 1.7798 1.7798 2.2772 2.2772 2.5148 2.5148 4.3016 4.3016 4.3710 4.3710 5.0993 5.0993 5.2604 5.2604 6.9213 6.9213 7.2224 7.2224 17.3293 17.3293 18.5815 18.5815 k = 0.1872-0.3242 0.3110 ( 1144 PWs) bands (ev): -12.0507 -12.0507 -11.4254 -11.4254 0.5090 0.5090 0.9632 0.9632 1.7660 1.7660 2.3098 2.3098 2.4985 2.4985 4.3046 4.3046 4.4040 4.4040 5.1388 5.1388 5.2560 5.2560 6.9064 6.9064 7.2309 7.2309 17.2541 17.2541 18.5168 18.5168 k = 0.1827-0.3165 0.3110 ( 1142 PWs) bands (ev): -12.0845 -12.0845 -11.4307 -11.4307 0.5072 0.5072 1.0082 1.0082 1.7512 1.7512 2.3424 2.3424 2.4846 2.4846 4.3038 4.3038 4.4404 4.4404 5.1710 5.1710 5.2572 5.2572 6.8924 6.8924 7.2400 7.2400 17.1785 17.1785 18.4512 18.4512 k = 0.1782-0.3088 0.3110 ( 1140 PWs) bands (ev): -12.1186 -12.1186 -11.4362 -11.4362 0.5065 0.5065 1.0533 1.0533 1.7354 1.7354 2.3727 2.3727 2.4755 2.4755 4.3025 4.3025 4.4765 4.4765 5.1881 5.1881 5.2718 5.2718 6.8796 6.8796 7.2496 7.2496 17.1024 17.1024 18.3846 18.3846 k = 0.1738-0.3011 0.3110 ( 1140 PWs) bands (ev): -12.1529 -12.1529 -11.4419 -11.4419 0.5069 0.5069 1.0980 1.0980 1.7188 1.7188 2.3956 2.3956 2.4770 2.4770 4.3013 4.3013 4.5107 4.5107 5.1896 5.1896 5.3002 5.3002 6.8682 6.8682 7.2597 7.2597 17.0259 17.0259 18.3170 18.3170 k = 0.1693-0.2934 0.3110 ( 1140 PWs) bands (ev): -12.1872 -12.1872 -11.4476 -11.4476 0.5085 0.5085 1.1417 1.1417 1.7015 1.7015 2.4052 2.4052 2.4952 2.4952 4.3008 4.3008 4.5422 4.5422 5.1838 5.1838 5.3344 5.3344 6.8585 6.8585 7.2703 7.2703 16.9490 16.9490 18.2483 18.2483 k = 0.1649-0.2856 0.3110 ( 1140 PWs) bands (ev): -12.2216 -12.2216 -11.4535 -11.4535 0.5114 0.5114 1.1837 1.1837 1.6835 1.6835 2.4063 2.4063 2.5261 2.5261 4.3010 4.3010 4.5700 4.5700 5.1756 5.1756 5.3698 5.3698 6.8507 6.8507 7.2815 7.2815 16.8717 16.8717 18.1786 18.1786 k = 0.1604-0.2779 0.3110 ( 1142 PWs) bands (ev): -12.2560 -12.2560 -11.4595 -11.4595 0.5156 0.5156 1.2232 1.2232 1.6649 1.6649 2.4063 2.4063 2.5627 2.5627 4.3018 4.3018 4.5934 4.5934 5.1672 5.1672 5.4047 5.4047 6.8453 6.8453 7.2932 7.2932 16.7941 16.7941 18.1078 18.1078 k = 0.1560-0.2702 0.3110 ( 1140 PWs) bands (ev): -12.2902 -12.2902 -11.4656 -11.4656 0.5211 0.5211 1.2596 1.2596 1.6459 1.6459 2.4089 2.4089 2.6022 2.6022 4.3034 4.3034 4.6115 4.6115 5.1596 5.1596 5.4384 5.4384 6.8424 6.8424 7.3053 7.3053 16.7161 16.7161 18.0360 18.0360 k = 0.1515-0.2625 0.3110 ( 1140 PWs) bands (ev): -12.3243 -12.3243 -11.4717 -11.4717 0.5280 0.5280 1.2920 1.2920 1.6266 1.6266 2.4160 2.4160 2.6431 2.6431 4.3056 4.3056 4.6237 4.6237 5.1536 5.1536 5.4705 5.4705 6.8423 6.8423 7.3179 7.3179 16.6379 16.6379 17.9632 17.9632 k = 0.1471-0.2548 0.3110 ( 1140 PWs) bands (ev): -12.3582 -12.3582 -11.4779 -11.4779 0.5362 0.5362 1.3199 1.3199 1.6069 1.6069 2.4287 2.4287 2.6851 2.6851 4.3085 4.3085 4.6294 4.6294 5.1495 5.1495 5.5008 5.5008 6.8453 6.8453 7.3309 7.3309 16.5595 16.5595 17.8894 17.8894 k = 0.1426-0.2470 0.3110 ( 1138 PWs) bands (ev): -12.3917 -12.3917 -11.4841 -11.4841 0.5457 0.5457 1.3427 1.3427 1.5870 1.5870 2.4476 2.4476 2.7278 2.7278 4.3120 4.3120 4.6285 4.6285 5.1478 5.1478 5.5291 5.5291 6.8516 6.8516 7.3443 7.3443 16.4809 16.4809 17.8147 17.8147 k = 0.1381-0.2393 0.3110 ( 1138 PWs) bands (ev): -12.4249 -12.4249 -11.4903 -11.4903 0.5566 0.5566 1.3603 1.3603 1.5667 1.5667 2.4731 2.4731 2.7710 2.7710 4.3161 4.3161 4.6208 4.6208 5.1480 5.1480 5.5554 5.5554 6.8613 6.8613 7.3580 7.3580 16.4024 16.4024 17.7392 17.7392 k = 0.1337-0.2316 0.3110 ( 1136 PWs) bands (ev): -12.4577 -12.4577 -11.4966 -11.4966 0.5687 0.5687 1.3726 1.3726 1.5463 1.5463 2.5052 2.5052 2.8145 2.8145 4.3207 4.3207 4.6069 4.6069 5.1498 5.1498 5.5795 5.5795 6.8746 6.8746 7.3721 7.3721 16.3239 16.3239 17.6630 17.6630 k = 0.1292-0.2239 0.3110 ( 1138 PWs) bands (ev): -12.4899 -12.4899 -11.5028 -11.5028 0.5822 0.5822 1.3800 1.3800 1.5255 1.5255 2.5436 2.5436 2.8582 2.8582 4.3260 4.3260 4.5872 4.5872 5.1527 5.1527 5.6014 5.6014 6.8914 6.8914 7.3863 7.3863 16.2455 16.2455 17.5861 17.5861 k = 0.1248-0.2162 0.3110 ( 1136 PWs) bands (ev): -12.5217 -12.5217 -11.5090 -11.5090 0.5969 0.5969 1.3827 1.3827 1.5046 1.5046 2.5879 2.5879 2.9022 2.9022 4.3318 4.3318 4.5626 4.5626 5.1559 5.1559 5.6211 5.6211 6.9118 6.9118 7.4008 7.4008 16.1675 16.1675 17.5087 17.5087 k = 0.1203-0.2084 0.3110 ( 1138 PWs) bands (ev): -12.5528 -12.5528 -11.5152 -11.5152 0.6127 0.6127 1.3816 1.3816 1.4834 1.4834 2.6374 2.6374 2.9462 2.9462 4.3381 4.3381 4.5336 4.5336 5.1589 5.1589 5.6384 5.6384 6.9357 6.9357 7.4154 7.4154 16.0899 16.0899 17.4310 17.4310 k = 0.1159-0.2007 0.3110 ( 1140 PWs) bands (ev): -12.5833 -12.5833 -11.5213 -11.5213 0.6298 0.6298 1.3770 1.3770 1.4621 1.4621 2.6915 2.6915 2.9900 2.9900 4.3450 4.3450 4.5011 4.5011 5.1612 5.1612 5.6534 5.6534 6.9630 6.9630 7.4301 7.4301 16.0129 16.0129 17.3531 17.3531 k = 0.1114-0.1930 0.3110 ( 1138 PWs) bands (ev): -12.6130 -12.6130 -11.5274 -11.5274 0.6479 0.6479 1.3698 1.3698 1.4407 1.4407 2.7493 2.7493 3.0340 3.0340 4.3525 4.3525 4.4658 4.4658 5.1624 5.1624 5.6660 5.6660 6.9935 6.9935 7.4447 7.4447 15.9366 15.9366 17.2751 17.2751 k = 0.1069-0.1853 0.3110 ( 1138 PWs) bands (ev): -12.6420 -12.6420 -11.5333 -11.5333 0.6671 0.6671 1.3603 1.3603 1.4193 1.4193 2.8101 2.8101 3.0776 3.0776 4.3602 4.3602 4.4284 4.4284 5.1622 5.1622 5.6763 5.6763 7.0270 7.0270 7.4593 7.4593 15.8611 15.8611 17.1974 17.1974 k = 0.1025-0.1776 0.3110 ( 1134 PWs) bands (ev): -12.6702 -12.6702 -11.5392 -11.5392 0.6872 0.6872 1.3491 1.3491 1.3982 1.3982 2.8733 2.8733 3.1209 3.1209 4.3655 4.3655 4.3921 4.3921 5.1605 5.1605 5.6843 5.6843 7.0632 7.0632 7.4739 7.4739 15.7866 15.7866 17.1200 17.1200 k = 0.0980-0.1698 0.3110 ( 1134 PWs) bands (ev): -12.6976 -12.6976 -11.5449 -11.5449 0.7082 0.7082 1.3363 1.3363 1.3776 1.3776 2.9380 2.9380 3.1638 3.1638 4.3418 4.3418 4.3842 4.3842 5.1572 5.1572 5.6899 5.6899 7.1016 7.1016 7.4881 7.4881 15.7134 15.7134 17.0431 17.0431 k = 0.0936-0.1621 0.3110 ( 1134 PWs) bands (ev): -12.7240 -12.7240 -11.5505 -11.5505 0.7299 0.7299 1.3219 1.3219 1.3579 1.3579 3.0037 3.0037 3.2062 3.2062 4.3006 4.3006 4.3936 4.3936 5.1522 5.1522 5.6931 5.6931 7.1421 7.1421 7.5022 7.5022 15.6415 15.6415 16.9671 16.9671 k = 0.0891-0.1544 0.3110 ( 1134 PWs) bands (ev): -12.7495 -12.7495 -11.5560 -11.5560 0.7523 0.7523 1.3061 1.3061 1.3395 1.3395 3.0696 3.0696 3.2481 3.2481 4.2574 4.2574 4.4051 4.4051 5.1456 5.1456 5.6940 5.6940 7.1842 7.1842 7.5159 7.5159 15.5711 15.5711 16.8921 16.8921 k = 0.0847-0.1467 0.3110 ( 1134 PWs) bands (ev): -12.7741 -12.7741 -11.5613 -11.5613 0.7752 0.7752 1.2889 1.2889 1.3226 1.3226 3.1353 3.1353 3.2893 3.2893 4.2135 4.2135 4.4182 4.4182 5.1376 5.1376 5.6926 5.6926 7.2275 7.2275 7.5292 7.5292 15.5025 15.5025 16.8184 16.8184 k = 0.0802-0.1390 0.3110 ( 1138 PWs) bands (ev): -12.7976 -12.7976 -11.5664 -11.5664 0.7984 0.7984 1.2708 1.2708 1.3071 1.3071 3.2001 3.2001 3.3297 3.3297 4.1693 4.1693 4.4326 4.4326 5.1283 5.1283 5.6889 5.6889 7.2716 7.2716 7.5421 7.5421 15.4359 15.4359 16.7461 16.7461 k = 0.0758-0.1312 0.3110 ( 1140 PWs) bands (ev): -12.8200 -12.8200 -11.5713 -11.5713 0.8220 0.8220 1.2521 1.2521 1.2929 1.2929 3.2635 3.2635 3.3693 3.3693 4.1252 4.1252 4.4486 4.4486 5.1177 5.1177 5.6830 5.6830 7.3161 7.3161 7.5545 7.5545 15.3714 15.3714 16.6757 16.6757 k = 0.0713-0.1235 0.3110 ( 1138 PWs) bands (ev): -12.8413 -12.8413 -11.5760 -11.5760 0.8457 0.8457 1.2335 1.2335 1.2798 1.2798 3.3248 3.3248 3.4081 3.4081 4.0815 4.0815 4.4662 4.4662 5.1062 5.1062 5.6748 5.6748 7.3607 7.3607 7.5665 7.5665 15.3092 15.3092 16.6073 16.6073 k = 0.0668-0.1158 0.3110 ( 1138 PWs) bands (ev): -12.8615 -12.8615 -11.5805 -11.5805 0.8694 0.8694 1.2152 1.2152 1.2674 1.2674 3.3836 3.3836 3.4460 3.4460 4.0386 4.0386 4.4857 4.4857 5.0938 5.0938 5.6646 5.6646 7.4048 7.4048 7.5779 7.5779 15.2496 15.2496 16.5412 16.5412 k = 0.0624-0.1081 0.3110 ( 1138 PWs) bands (ev): -12.8806 -12.8806 -11.5848 -11.5848 0.8928 0.8928 1.1975 1.1975 1.2559 1.2559 3.4390 3.4390 3.4831 3.4831 3.9967 3.9967 4.5070 4.5070 5.0807 5.0807 5.6522 5.6522 7.4480 7.4480 7.5888 7.5888 15.1926 15.1926 16.4777 16.4777 k = 0.0579-0.1004 0.3110 ( 1140 PWs) bands (ev): -12.8984 -12.8984 -11.5888 -11.5888 0.9158 0.9158 1.1805 1.1805 1.2451 1.2451 3.4898 3.4898 3.5199 3.5199 3.9561 3.9561 4.5302 4.5302 5.0672 5.0672 5.6379 5.6379 7.4899 7.4899 7.5993 7.5993 15.1386 15.1386 16.4170 16.4170 k = 0.0535-0.0926 0.3110 ( 1142 PWs) bands (ev): -12.9151 -12.9151 -11.5925 -11.5925 0.9382 0.9382 1.1645 1.1645 1.2351 1.2351 3.5340 3.5340 3.5580 3.5580 3.9172 3.9172 4.5554 4.5554 5.0534 5.0534 5.6216 5.6216 7.5300 7.5300 7.6094 7.6094 15.0877 15.0877 16.3595 16.3595 k = 0.0490-0.0849 0.3110 ( 1140 PWs) bands (ev): -12.9305 -12.9305 -11.5960 -11.5960 0.9598 0.9598 1.1495 1.1495 1.2259 1.2259 3.5706 3.5706 3.5980 3.5980 3.8803 3.8803 4.5825 4.5825 5.0396 5.0396 5.6037 5.6037 7.5674 7.5674 7.6199 7.6199 15.0401 15.0401 16.3053 16.3053 k = 0.0446-0.0772 0.3110 ( 1140 PWs) bands (ev): -12.9446 -12.9446 -11.5993 -11.5993 0.9803 0.9803 1.1356 1.1356 1.2175 1.2175 3.6017 3.6017 3.6370 3.6370 3.8459 3.8459 4.6114 4.6114 5.0259 5.0259 5.5843 5.5843 7.5994 7.5994 7.6327 7.6327 14.9960 14.9960 16.2549 16.2549 k = 0.0401-0.0695 0.3110 ( 1140 PWs) bands (ev): -12.9575 -12.9575 -11.6022 -11.6022 0.9996 0.9996 1.1229 1.1229 1.2099 1.2099 3.6290 3.6290 3.6729 3.6729 3.8145 3.8145 4.6415 4.6415 5.0126 5.0126 5.5636 5.5636 7.6203 7.6203 7.6534 7.6534 14.9555 14.9555 16.2084 16.2084 k = 0.0356-0.0618 0.3110 ( 1140 PWs) bands (ev): -12.9691 -12.9691 -11.6049 -11.6049 1.0173 1.0173 1.1116 1.1116 1.2032 1.2032 3.6524 3.6524 3.7048 3.7048 3.7871 3.7871 4.6726 4.6726 5.0000 5.0000 5.5420 5.5420 7.6314 7.6314 7.6805 7.6805 14.9189 14.9189 16.1660 16.1660 k = 0.0312-0.0540 0.3110 ( 1138 PWs) bands (ev): -12.9793 -12.9793 -11.6073 -11.6073 1.0331 1.0331 1.1017 1.1017 1.1975 1.1975 3.6705 3.6705 3.7318 3.7318 3.7660 3.7660 4.7039 4.7039 4.9882 4.9882 5.5198 5.5198 7.6388 7.6388 7.7076 7.7076 14.8861 14.8861 16.1280 16.1280 k = 0.0267-0.0463 0.3110 ( 1138 PWs) bands (ev): -12.9882 -12.9882 -11.6093 -11.6093 1.0466 1.0466 1.0935 1.0935 1.1926 1.1926 3.6799 3.6799 3.7463 3.7463 3.7623 3.7623 4.7347 4.7347 4.9775 4.9775 5.4976 5.4976 7.6445 7.6445 7.7322 7.7322 14.8575 14.8575 16.0946 16.0946 k = 0.0223-0.0386 0.3110 ( 1138 PWs) bands (ev): -12.9957 -12.9957 -11.6111 -11.6111 1.0571 1.0571 1.0877 1.0877 1.1886 1.1886 3.6780 3.6780 3.7482 3.7482 3.7792 3.7792 4.7639 4.7639 4.9681 4.9681 5.4762 5.4762 7.6492 7.6492 7.7536 7.7536 14.8330 14.8330 16.0660 16.0660 k = 0.0178-0.0309 0.3110 ( 1138 PWs) bands (ev): -13.0019 -13.0019 -11.6125 -11.6125 1.0630 1.0630 1.0856 1.0856 1.1856 1.1856 3.6690 3.6690 3.7550 3.7550 3.7948 3.7948 4.7905 4.7905 4.9602 4.9602 5.4563 5.4563 7.6529 7.6529 7.7715 7.7715 14.8129 14.8129 16.0423 16.0423 k = 0.0134-0.0232 0.3110 ( 1140 PWs) bands (ev): -13.0068 -13.0068 -11.6136 -11.6136 1.0640 1.0640 1.0876 1.0876 1.1834 1.1834 3.6590 3.6590 3.7629 3.7629 3.8070 3.8070 4.8131 4.8131 4.9541 4.9541 5.4390 5.4390 7.6557 7.6557 7.7856 7.7856 14.7971 14.7971 16.0238 16.0238 k = 0.0089-0.0154 0.3110 ( 1138 PWs) bands (ev): -13.0102 -13.0102 -11.6145 -11.6145 1.0627 1.0627 1.0909 1.0909 1.1819 1.1819 3.6509 3.6509 3.7696 3.7696 3.8156 3.8156 4.8304 4.8304 4.9497 4.9497 5.4254 5.4254 7.6577 7.6577 7.7958 7.7958 14.7858 14.7858 16.0105 16.0105 k = 0.0045-0.0077 0.3110 ( 1136 PWs) bands (ev): -13.0123 -13.0123 -11.6149 -11.6149 1.0615 1.0615 1.0934 1.0934 1.1811 1.1811 3.6458 3.6458 3.7739 3.7739 3.8208 3.8208 4.8413 4.8413 4.9472 4.9472 5.4168 5.4168 7.6589 7.6589 7.8020 7.8020 14.7790 14.7790 16.0025 16.0025 k = 0.0000 0.0000 0.3110 ( 1136 PWs) bands (ev): -13.0130 -13.0130 -11.6151 -11.6151 1.0610 1.0610 1.0943 1.0943 1.1808 1.1808 3.6441 3.6441 3.7753 3.7753 3.8225 3.8225 4.8450 4.8450 4.9464 4.9464 5.4138 5.4138 7.6593 7.6593 7.8041 7.8041 14.7767 14.7767 15.9998 15.9998 k = 0.0000 0.0000 0.3110 ( 1136 PWs) bands (ev): -13.0130 -13.0130 -11.6151 -11.6151 1.0610 1.0610 1.0943 1.0943 1.1808 1.1808 3.6441 3.6441 3.7753 3.7753 3.8225 3.8225 4.8450 4.8450 4.9464 4.9464 5.4138 5.4138 7.6593 7.6593 7.8041 7.8041 14.7767 14.7767 15.9998 15.9998 k = 0.0077 0.0044 0.3110 ( 1137 PWs) bands (ev): -13.0123 -13.0123 -11.6149 -11.6149 1.0615 1.0615 1.0945 1.0945 1.1797 1.1797 3.6460 3.6460 3.7739 3.7739 3.8209 3.8209 4.8458 4.8458 4.9420 4.9420 5.4173 5.4173 7.6574 7.6574 7.8038 7.8038 14.7789 14.7789 16.0024 16.0024 k = 0.0153 0.0088 0.3110 ( 1134 PWs) bands (ev): -13.0103 -13.0103 -11.6144 -11.6144 1.0631 1.0631 1.0953 1.0953 1.1765 1.1765 3.6518 3.6518 3.7698 3.7698 3.8159 3.8159 4.8481 4.8481 4.9296 4.9296 5.4273 5.4273 7.6515 7.6515 7.8028 7.8028 14.7855 14.7855 16.0104 16.0104 k = 0.0230 0.0133 0.3110 ( 1135 PWs) bands (ev): -13.0069 -13.0069 -11.6136 -11.6136 1.0654 1.0654 1.0965 1.0965 1.1713 1.1713 3.6613 3.6613 3.7630 3.7630 3.8076 3.8076 4.8512 4.8512 4.9107 4.9107 5.4427 5.4427 7.6417 7.6417 7.8011 7.8011 14.7964 14.7964 16.0236 16.0236 k = 0.0306 0.0177 0.3110 ( 1137 PWs) bands (ev): -13.0022 -13.0022 -11.6124 -11.6124 1.0684 1.0684 1.0979 1.0979 1.1648 1.1648 3.6743 3.6743 3.7538 3.7538 3.7958 3.7958 4.8525 4.8525 4.8896 4.8896 5.4620 5.4620 7.6281 7.6281 7.7988 7.7988 14.8117 14.8117 16.0419 16.0419 k = 0.0383 0.0221 0.3110 ( 1139 PWs) bands (ev): -12.9961 -12.9961 -11.6109 -11.6109 1.0713 1.0713 1.0995 1.0995 1.1577 1.1577 3.6898 3.6898 3.7427 3.7427 3.7808 3.7808 4.8406 4.8406 4.8793 4.8793 5.4839 5.4839 7.6109 7.6109 7.7960 7.7960 14.8311 14.8311 16.0653 16.0653 k = 0.0460 0.0265 0.3110 ( 1140 PWs) bands (ev): -12.9887 -12.9887 -11.6091 -11.6091 1.0727 1.0727 1.1014 1.1014 1.1514 1.1514 3.7038 3.7038 3.7330 3.7330 3.7634 3.7634 4.8128 4.8128 4.8834 4.8834 5.5071 5.5071 7.5900 7.5900 7.7926 7.7926 14.8548 14.8548 16.0937 16.0937 k = 0.0536 0.0310 0.3110 ( 1138 PWs) bands (ev): -12.9800 -12.9800 -11.6069 -11.6069 1.0702 1.0702 1.1045 1.1045 1.1479 1.1479 3.7006 3.7006 3.7297 3.7297 3.7538 3.7538 4.7802 4.7802 4.8921 4.8921 5.5309 5.5309 7.5657 7.5657 7.7886 7.7886 14.8825 14.8825 16.1267 16.1267 k = 0.0613 0.0354 0.3110 ( 1138 PWs) bands (ev): -12.9700 -12.9700 -11.6045 -11.6045 1.0617 1.0617 1.1098 1.1098 1.1481 1.1481 3.6825 3.6825 3.7098 3.7098 3.7726 3.7726 4.7461 4.7461 4.9026 4.9026 5.5544 5.5544 7.5380 7.5380 7.7842 7.7842 14.9142 14.9142 16.1644 16.1644 k = 0.0690 0.0398 0.3110 ( 1141 PWs) bands (ev): -12.9587 -12.9587 -11.6017 -11.6017 1.0478 1.0478 1.1171 1.1171 1.1517 1.1517 3.6574 3.6574 3.6844 3.6844 3.8006 3.8006 4.7120 4.7120 4.9141 4.9141 5.5773 5.5773 7.5072 7.5072 7.7793 7.7793 14.9497 14.9497 16.2063 16.2063 k = 0.0766 0.0442 0.3110 ( 1139 PWs) bands (ev): -12.9461 -12.9461 -11.5987 -11.5987 1.0301 1.0301 1.1258 1.1258 1.1584 1.1584 3.6251 3.6251 3.6593 3.6593 3.8324 3.8324 4.6786 4.6786 4.9262 4.9262 5.5991 5.5991 7.4736 7.4736 7.7740 7.7740 14.9889 14.9889 16.2524 16.2524 k = 0.0843 0.0487 0.3110 ( 1139 PWs) bands (ev): -12.9323 -12.9323 -11.5953 -11.5953 1.0096 1.0096 1.1352 1.1352 1.1673 1.1673 3.5859 3.5859 3.6348 3.6348 3.8668 3.8668 4.6465 4.6465 4.9387 4.9387 5.6195 5.6195 7.4374 7.4374 7.7684 7.7684 15.0317 15.0317 16.3023 16.3023 k = 0.0919 0.0531 0.3110 ( 1138 PWs) bands (ev): -12.9172 -12.9172 -11.5917 -11.5917 0.9871 0.9871 1.1451 1.1451 1.1783 1.1783 3.5412 3.5412 3.6104 3.6104 3.9034 3.9034 4.6160 4.6160 4.9513 4.9513 5.6383 5.6383 7.3987 7.3987 7.7624 7.7624 15.0778 15.0778 16.3558 16.3558 k = 0.0996 0.0575 0.3110 ( 1138 PWs) bands (ev): -12.9009 -12.9009 -11.5878 -11.5878 0.9632 0.9632 1.1553 1.1553 1.1912 1.1912 3.4914 3.4914 3.5856 3.5856 3.9418 3.9418 4.5875 4.5875 4.9638 4.9638 5.6553 5.6553 7.3579 7.3579 7.7562 7.7562 15.1271 15.1271 16.4126 16.4126 k = 0.1073 0.0619 0.3110 ( 1138 PWs) bands (ev): -12.8834 -12.8834 -11.5836 -11.5836 0.9383 0.9383 1.1657 1.1657 1.2056 1.2056 3.4372 3.4372 3.5604 3.5604 3.9817 3.9817 4.5609 4.5609 4.9760 4.9760 5.6705 5.6705 7.3154 7.3154 7.7498 7.7498 15.1794 15.1794 16.4724 16.4724 k = 0.1149 0.0663 0.3110 ( 1136 PWs) bands (ev): -12.8647 -12.8647 -11.5792 -11.5792 0.9125 0.9125 1.1765 1.1765 1.2214 1.2214 3.3790 3.3790 3.5350 3.5350 4.0228 4.0228 4.5364 4.5364 4.9878 4.9878 5.6835 5.6835 7.2714 7.2714 7.7432 7.7432 15.2345 15.2345 16.5349 16.5349 k = 0.1226 0.0708 0.3110 ( 1135 PWs) bands (ev): -12.8449 -12.8449 -11.5745 -11.5745 0.8862 0.8862 1.1877 1.1877 1.2383 1.2383 3.3172 3.3172 3.5093 3.5093 4.0648 4.0648 4.5139 4.5139 4.9989 4.9989 5.6944 5.6944 7.2263 7.2263 7.7367 7.7367 15.2922 15.2922 16.5998 16.5998 k = 0.1303 0.0752 0.3110 ( 1133 PWs) bands (ev): -12.8240 -12.8240 -11.5697 -11.5697 0.8596 0.8596 1.1991 1.1991 1.2562 1.2562 3.2522 3.2522 3.4836 3.4836 4.1074 4.1074 4.4934 4.4934 5.0093 5.0093 5.7030 5.7030 7.1804 7.1804 7.7300 7.7300 15.3522 15.3522 16.6667 16.6667 k = 0.1379 0.0796 0.3110 ( 1133 PWs) bands (ev): -12.8020 -12.8020 -11.5646 -11.5646 0.8328 0.8328 1.2108 1.2108 1.2748 1.2748 3.1846 3.1846 3.4579 3.4579 4.1503 4.1503 4.4746 4.4746 5.0187 5.0187 5.7092 5.7092 7.1343 7.1343 7.7233 7.7233 15.4145 15.4145 16.7354 16.7354 k = 0.1456 0.0840 0.3110 ( 1133 PWs) bands (ev): -12.7790 -12.7790 -11.5594 -11.5594 0.8059 0.8059 1.2228 1.2228 1.2940 1.2940 3.1147 3.1147 3.4325 3.4325 4.1932 4.1932 4.4574 4.4574 5.0270 5.0270 5.7128 5.7128 7.0882 7.0882 7.7168 7.7168 15.4787 15.4787 16.8055 16.8055 k = 0.1532 0.0885 0.3110 ( 1135 PWs) bands (ev): -12.7549 -12.7549 -11.5539 -11.5539 0.7792 0.7792 1.2350 1.2350 1.3136 1.3136 3.0432 3.0432 3.4073 3.4073 4.2358 4.2358 4.4418 4.4418 5.0342 5.0342 5.7138 5.7138 7.0428 7.0428 7.7102 7.7102 15.5447 15.5447 16.8766 16.8766 k = 0.1609 0.0929 0.3110 ( 1131 PWs) bands (ev): -12.7299 -12.7299 -11.5483 -11.5483 0.7527 0.7527 1.2475 1.2475 1.3333 1.3333 2.9706 2.9706 3.3826 3.3826 4.2778 4.2778 4.4275 4.4275 5.0402 5.0402 5.7119 5.7119 6.9984 6.9984 7.7040 7.7040 15.6121 15.6121 16.9485 16.9485 k = 0.1686 0.0973 0.3110 ( 1131 PWs) bands (ev): -12.7039 -12.7039 -11.5426 -11.5426 0.7265 0.7265 1.2601 1.2601 1.3528 1.3528 2.8974 2.8974 3.3586 3.3586 4.3188 4.3188 4.4146 4.4146 5.0448 5.0448 5.7071 5.7071 6.9555 6.9555 7.6980 7.6980 15.6808 15.6808 17.0207 17.0207 k = 0.1762 0.1017 0.3110 ( 1133 PWs) bands (ev): -12.6771 -12.6771 -11.5368 -11.5368 0.7007 0.7007 1.2729 1.2729 1.3720 1.3720 2.8242 2.8242 3.3352 3.3352 4.3580 4.3580 4.4031 4.4031 5.0480 5.0480 5.6993 5.6993 6.9145 6.9145 7.6923 7.6923 15.7506 15.7506 17.0930 17.0930 k = 0.1839 0.1061 0.3110 ( 1135 PWs) bands (ev): -12.6494 -12.6494 -11.5308 -11.5308 0.6754 0.6754 1.2857 1.2857 1.3903 1.3903 2.7518 2.7518 3.3126 3.3126 4.3855 4.3855 4.4026 4.4026 5.0497 5.0497 5.6884 5.6884 6.8761 6.8761 7.6869 7.6869 15.8211 15.8211 17.1650 17.1650 k = 0.1916 0.1106 0.3110 ( 1135 PWs) bands (ev): -12.6208 -12.6208 -11.5248 -11.5248 0.6506 0.6506 1.2985 1.2985 1.4073 1.4073 2.6810 2.6810 3.2910 3.2910 4.3788 4.3788 4.4354 4.4354 5.0498 5.0498 5.6743 5.6743 6.8406 6.8406 7.6819 7.6819 15.8923 15.8923 17.2362 17.2362 k = 0.1992 0.1150 0.3110 ( 1136 PWs) bands (ev): -12.5916 -12.5916 -11.5188 -11.5188 0.6263 0.6263 1.3112 1.3112 1.4225 1.4225 2.6124 2.6124 3.2704 3.2704 4.3696 4.3696 4.4692 4.4692 5.0483 5.0483 5.6571 5.6571 6.8084 6.8084 7.6773 7.6773 15.9638 15.9638 17.3065 17.3065 k = 0.2069 0.1194 0.3110 ( 1139 PWs) bands (ev): -12.5616 -12.5616 -11.5127 -11.5127 0.6025 0.6025 1.3238 1.3238 1.4352 1.4352 2.5470 2.5470 3.2509 3.2509 4.3605 4.3605 4.5006 4.5006 5.0451 5.0451 5.6369 5.6369 6.7799 6.7799 7.6731 7.6731 16.0354 16.0354 17.3754 17.3754 k = 0.2145 0.1238 0.3110 ( 1142 PWs) bands (ev): -12.5309 -12.5309 -11.5065 -11.5065 0.5794 0.5794 1.3361 1.3361 1.4446 1.4446 2.4859 2.4859 3.2328 3.2328 4.3519 4.3519 4.5291 4.5291 5.0403 5.0403 5.6138 5.6138 6.7555 6.7555 7.6694 7.6694 16.1070 16.1070 17.4425 17.4425 k = 0.2222 0.1283 0.3110 ( 1142 PWs) bands (ev): -12.4997 -12.4997 -11.5004 -11.5004 0.5567 0.5567 1.3480 1.3480 1.4501 1.4501 2.4302 2.4302 3.2159 3.2159 4.3437 4.3437 4.5543 4.5543 5.0338 5.0338 5.5882 5.5882 6.7353 6.7353 7.6662 7.6662 16.1782 16.1782 17.5076 17.5076 k = 0.2299 0.1327 0.3110 ( 1142 PWs) bands (ev): -12.4678 -12.4678 -11.4943 -11.4943 0.5345 0.5345 1.3594 1.3594 1.4508 1.4508 2.3810 2.3810 3.2006 3.2006 4.3358 4.3358 4.5756 4.5756 5.0256 5.0256 5.5605 5.5605 6.7194 6.7194 7.6635 7.6635 16.2490 16.2490 17.5701 17.5701 k = 0.2375 0.1371 0.3110 ( 1142 PWs) bands (ev): -12.4355 -12.4355 -11.4883 -11.4883 0.5127 0.5127 1.3699 1.3699 1.4461 1.4461 2.3394 2.3394 3.1867 3.1867 4.3283 4.3283 4.5928 4.5928 5.0157 5.0157 5.5311 5.5311 6.7078 6.7078 7.6613 7.6613 16.3190 16.3190 17.6299 17.6299 k = 0.2452 0.1415 0.3110 ( 1142 PWs) bands (ev): -12.4028 -12.4028 -11.4824 -11.4824 0.4912 0.4912 1.3787 1.3787 1.4363 1.4363 2.3061 2.3061 3.1745 3.1745 4.3209 4.3209 4.6054 4.6054 5.0041 5.0041 5.5006 5.5006 6.7004 6.7004 7.6596 7.6596 16.3881 16.3881 17.6865 17.6865 k = 0.2529 0.1460 0.3110 ( 1140 PWs) bands (ev): -12.3696 -12.3696 -11.4765 -11.4765 0.4698 0.4698 1.3827 1.3827 1.4244 1.4244 2.2815 2.2815 3.1640 3.1640 4.3137 4.3137 4.6130 4.6130 4.9909 4.9909 5.4696 5.4696 6.6972 6.6972 7.6584 7.6584 16.4560 16.4560 17.7396 17.7396 k = 0.2605 0.1504 0.3110 ( 1138 PWs) bands (ev): -12.3362 -12.3362 -11.4708 -11.4708 0.4484 0.4484 1.3734 1.3734 1.4191 1.4191 2.2656 2.2656 3.1552 3.1552 4.3066 4.3066 4.6156 4.6156 4.9761 4.9761 5.4387 5.4387 6.6979 6.6979 7.6577 7.6577 16.5227 16.5227 17.7889 17.7889 k = 0.2682 0.1548 0.3110 ( 1138 PWs) bands (ev): -12.3024 -12.3024 -11.4653 -11.4653 0.4268 0.4268 1.3492 1.3492 1.4229 1.4229 2.2576 2.2576 3.1483 3.1483 4.2995 4.2995 4.6128 4.6128 4.9597 4.9597 5.4083 5.4083 6.7023 6.7023 7.6574 7.6574 16.5878 16.5878 17.8340 17.8340 k = 0.2758 0.1592 0.3110 ( 1140 PWs) bands (ev): -12.2685 -12.2685 -11.4599 -11.4599 0.4047 0.4047 1.3175 1.3175 1.4295 1.4295 2.2568 2.2568 3.1433 3.1433 4.2923 4.2923 4.6047 4.6047 4.9418 4.9418 5.3789 5.3789 6.7101 6.7101 7.6575 7.6575 16.6512 16.6512 17.8746 17.8746 k = 0.2835 0.1636 0.3110 ( 1143 PWs) bands (ev): -12.2344 -12.2344 -11.4548 -11.4548 0.3819 0.3819 1.2820 1.2820 1.4367 1.4367 2.2618 2.2618 3.1401 3.1401 4.2849 4.2849 4.5914 4.5914 4.9225 4.9225 5.3507 5.3507 6.7211 6.7211 7.6582 7.6582 16.7128 16.7128 17.9106 17.9106 k = 0.2912 0.1681 0.3110 ( 1144 PWs) bands (ev): -12.2003 -12.2003 -11.4499 -11.4499 0.3581 0.3581 1.2449 1.2449 1.4435 1.4435 2.2716 2.2716 3.1389 3.1389 4.2772 4.2772 4.5735 4.5735 4.9018 4.9018 5.3239 5.3239 6.7351 6.7351 7.6592 7.6592 16.7724 16.7724 17.9418 17.9418 k = 0.2988 0.1725 0.3110 ( 1146 PWs) bands (ev): -12.1662 -12.1662 -11.4453 -11.4453 0.3332 0.3332 1.2079 1.2079 1.4499 1.4499 2.2851 2.2851 3.1396 3.1396 4.2691 4.2691 4.5513 4.5513 4.8799 4.8799 5.2985 5.2985 6.7516 6.7516 7.6605 7.6605 16.8298 16.8298 17.9680 17.9680 k = 0.3065 0.1769 0.3110 ( 1148 PWs) bands (ev): -12.1321 -12.1321 -11.4410 -11.4410 0.3067 0.3067 1.1722 1.1722 1.4557 1.4557 2.3012 2.3012 3.1424 3.1424 4.2605 4.2605 4.5257 4.5257 4.8568 4.8568 5.2743 5.2743 6.7705 6.7705 7.6622 7.6622 16.8850 16.8850 17.9891 17.9891 k = 0.3142 0.1813 0.3110 ( 1148 PWs) bands (ev): -12.0981 -12.0981 -11.4370 -11.4370 0.2786 0.2786 1.1388 1.1388 1.4607 1.4607 2.3192 2.3192 3.1471 3.1471 4.2511 4.2511 4.4975 4.4975 4.8325 4.8325 5.2513 5.2513 6.7914 6.7914 7.6641 7.6641 16.9379 16.9379 18.0051 18.0051 k = 0.3218 0.1858 0.3110 ( 1150 PWs) bands (ev): -12.0643 -12.0643 -11.4335 -11.4335 0.2488 0.2488 1.1085 1.1085 1.4651 1.4651 2.3382 2.3382 3.1537 3.1537 4.2407 4.2407 4.4678 4.4678 4.8072 4.8072 5.2290 5.2290 6.8140 6.8140 7.6664 7.6664 16.9882 16.9882 18.0162 18.0162 k = 0.3295 0.1902 0.3110 ( 1152 PWs) bands (ev): -12.0307 -12.0307 -11.4303 -11.4303 0.2172 0.2172 1.0820 1.0820 1.4687 1.4687 2.3576 2.3576 3.1621 3.1621 4.2291 4.2291 4.4375 4.4375 4.7809 4.7809 5.2072 5.2072 6.8381 6.8381 7.6688 7.6688 17.0360 17.0360 18.0225 18.0225 k = 0.3371 0.1946 0.3110 ( 1152 PWs) bands (ev): -11.9975 -11.9975 -11.4276 -11.4276 0.1839 0.1839 1.0596 1.0596 1.4717 1.4717 2.3767 2.3767 3.1725 3.1725 4.2159 4.2159 4.4076 4.4076 4.7536 4.7536 5.1858 5.1858 6.8635 6.8635 7.6714 7.6714 17.0811 17.0811 18.0242 18.0242 k = 0.3448 0.1990 0.3110 ( 1148 PWs) bands (ev): -11.9646 -11.9646 -11.4253 -11.4253 0.1491 0.1491 1.0415 1.0415 1.4740 1.4740 2.3951 2.3951 3.1846 3.1846 4.2011 4.2011 4.3793 4.3793 4.7256 4.7256 5.1647 5.1647 6.8898 6.8898 7.6741 7.6741 17.1236 17.1236 18.0218 18.0218 k = 0.3525 0.2034 0.3110 ( 1146 PWs) bands (ev): -11.9322 -11.9322 -11.4235 -11.4235 0.1131 0.1131 1.0278 1.0278 1.4757 1.4757 2.4122 2.4122 3.1984 3.1984 4.1844 4.1844 4.3530 4.3530 4.6968 4.6968 5.1436 5.1436 6.9168 6.9168 7.6770 7.6770 17.1633 17.1633 18.0156 18.0156 k = 0.3601 0.2079 0.3110 ( 1149 PWs) bands (ev): -11.9003 -11.9003 -11.4224 -11.4224 0.0762 0.0762 1.0182 1.0182 1.4768 1.4768 2.4275 2.4275 3.2137 3.2137 4.1660 4.1660 4.3293 4.3293 4.6673 4.6673 5.1224 5.1224 6.9442 6.9442 7.6799 7.6799 17.2002 17.2002 18.0060 18.0060 k = 0.3678 0.2123 0.3110 ( 1149 PWs) bands (ev): -11.8689 -11.8689 -11.4217 -11.4217 0.0389 0.0389 1.0127 1.0127 1.4773 1.4773 2.4407 2.4407 3.2306 3.2306 4.1465 4.1465 4.3082 4.3082 4.6373 4.6373 5.1011 5.1011 6.9719 6.9719 7.6828 7.6828 17.2342 17.2342 17.9937 17.9937 k = 0.3755 0.2167 0.3110 ( 1147 PWs) bands (ev): -11.8381 -11.8381 -11.4218 -11.4218 0.0017 0.0017 1.0109 1.0109 1.4774 1.4774 2.4514 2.4514 3.2488 3.2488 4.1268 4.1268 4.2894 4.2894 4.6069 4.6069 5.0799 5.0799 6.9997 6.9997 7.6857 7.6857 17.2653 17.2653 17.9790 17.9790 k = 0.3831 0.2211 0.3110 ( 1145 PWs) bands (ev): -11.8079 -11.8079 -11.4224 -11.4224 -0.0352 -0.0352 1.0126 1.0126 1.4770 1.4770 2.4593 2.4593 3.2683 3.2683 4.1077 4.1077 4.2723 4.2723 4.5763 4.5763 5.0585 5.0585 7.0273 7.0273 7.6885 7.6885 17.2935 17.2935 17.9627 17.9627 k = 0.3908 0.2256 0.3110 ( 1143 PWs) bands (ev): -11.7785 -11.7785 -11.4238 -11.4238 -0.0713 -0.0713 1.0174 1.0174 1.4763 1.4763 2.4640 2.4640 3.2888 3.2888 4.0901 4.0901 4.2564 4.2564 4.5455 4.5455 5.0373 5.0373 7.0546 7.0546 7.6914 7.6914 17.3186 17.3186 17.9453 17.9453 k = 0.3984 0.2300 0.3110 ( 1141 PWs) bands (ev): -11.7498 -11.7498 -11.4260 -11.4260 -0.1061 -0.1061 1.0250 1.0250 1.4752 1.4752 2.4654 2.4654 3.3102 3.3102 4.0748 4.0748 4.2413 4.2413 4.5147 4.5147 5.0163 5.0163 7.0814 7.0814 7.6940 7.6940 17.3407 17.3407 17.9274 17.9274 k = 0.4061 0.2344 0.3110 ( 1139 PWs) bands (ev): -11.7219 -11.7219 -11.4289 -11.4289 -0.1394 -0.1394 1.0351 1.0351 1.4739 1.4739 2.4635 2.4635 3.3324 3.3324 4.0621 4.0621 4.2264 4.2264 4.4841 4.4841 4.9956 4.9956 7.1076 7.1076 7.6965 7.6965 17.3595 17.3595 17.9096 17.9096 k = 0.4138 0.2388 0.3110 ( 1144 PWs) bands (ev): -11.6948 -11.6948 -11.4326 -11.4326 -0.1708 -0.1708 1.0474 1.0474 1.4723 1.4723 2.4582 2.4582 3.3551 3.3551 4.0523 4.0523 4.2116 4.2116 4.4538 4.4538 4.9751 4.9751 7.1331 7.1331 7.6988 7.6988 17.3748 17.3748 17.8927 17.8927 k = 0.4214 0.2433 0.3110 ( 1147 PWs) bands (ev): -11.6686 -11.6686 -11.4372 -11.4372 -0.2000 -0.2000 1.0615 1.0615 1.4706 1.4706 2.4497 2.4497 3.3781 3.3781 4.0457 4.0457 4.1967 4.1967 4.4241 4.4241 4.9554 4.9554 7.1576 7.1576 7.7009 7.7009 17.3867 17.3867 17.8771 17.8771 k = 0.4291 0.2477 0.3110 ( 1145 PWs) bands (ev): -11.6433 -11.6433 -11.4427 -11.4427 -0.2268 -0.2268 1.0772 1.0772 1.4688 1.4688 2.4382 2.4382 3.4012 3.4012 4.0420 4.0420 4.1818 4.1818 4.3954 4.3954 4.9366 4.9366 7.1812 7.1812 7.7028 7.7028 17.3948 17.3948 17.8637 17.8637 k = 0.4368 0.2521 0.3110 ( 1147 PWs) bands (ev): -11.6189 -11.6189 -11.4492 -11.4492 -0.2510 -0.2510 1.0941 1.0941 1.4669 1.4669 2.4240 2.4240 3.4240 3.4240 4.0408 4.0408 4.1668 4.1668 4.3678 4.3678 4.9186 4.9186 7.2037 7.2037 7.7044 7.7044 17.3989 17.3989 17.8528 17.8528 k = 0.4444 0.2565 0.3110 ( 1143 PWs) bands (ev): -11.5954 -11.5954 -11.4566 -11.4566 -0.2723 -0.2723 1.1119 1.1119 1.4650 1.4650 2.4075 2.4075 3.4462 3.4462 4.0417 4.0417 4.1523 4.1523 4.3418 4.3418 4.9019 4.9019 7.2251 7.2251 7.7058 7.7058 17.3991 17.3991 17.8450 17.8450 k = 0.4521 0.2609 0.3110 ( 1141 PWs) bands (ev): -11.5729 -11.5729 -11.4650 -11.4650 -0.2907 -0.2907 1.1302 1.1302 1.4632 1.4632 2.3890 2.3890 3.4674 3.4674 4.0433 4.0433 4.1390 4.1390 4.3175 4.3175 4.8865 4.8865 7.2452 7.2452 7.7068 7.7068 17.3953 17.3953 17.8405 17.8405 k = 0.4597 0.2654 0.3110 ( 1139 PWs) bands (ev): -11.5513 -11.5513 -11.4744 -11.4744 -0.3059 -0.3059 1.1487 1.1487 1.4614 1.4614 2.3690 2.3690 3.4873 3.4873 4.0437 4.0437 4.1287 4.1287 4.2956 4.2956 4.8724 4.8724 7.2641 7.2641 7.7076 7.7076 17.3877 17.3877 17.8396 17.8396 k = 0.4674 0.2698 0.3110 ( 1141 PWs) bands (ev): -11.5309 -11.5309 -11.4848 -11.4848 -0.3178 -0.3178 1.1670 1.1670 1.4596 1.4596 2.3480 2.3480 3.5052 3.5052 4.0405 4.0405 4.1236 4.1236 4.2762 4.2762 4.8599 4.8599 7.2816 7.2816 7.7081 7.7081 17.3765 17.3765 17.8421 17.8421 k = 0.5000 0.2886-0.2051 ( 1158 PWs) bands (ev): -11.5321 -11.5321 -11.4606 -11.4606 -0.4077 -0.4077 1.1845 1.1845 1.4749 1.4749 2.3563 2.3563 3.5013 3.5013 4.0598 4.0598 4.1460 4.1460 4.2332 4.2332 4.7900 4.7900 7.4538 7.4538 7.7463 7.7463 17.0513 17.0513 17.7126 17.7126 k = 0.5045 0.2809-0.2051 ( 1156 PWs) bands (ev): -11.5319 -11.5319 -11.4604 -11.4604 -0.4067 -0.4067 1.1828 1.1828 1.4768 1.4768 2.3566 2.3566 3.4940 3.4940 4.0639 4.0639 4.1415 4.1415 4.2386 4.2386 4.7907 4.7907 7.4533 7.4533 7.7446 7.7446 17.0544 17.0544 17.7151 17.7151 k = 0.5089 0.2731-0.2051 ( 1156 PWs) bands (ev): -11.5315 -11.5315 -11.4598 -11.4598 -0.4035 -0.4035 1.1778 1.1778 1.4822 1.4822 2.3575 2.3575 3.4728 3.4728 4.0751 4.0751 4.1303 4.1303 4.2521 4.2521 4.7929 4.7929 7.4520 7.4520 7.7398 7.7398 17.0638 17.0638 17.7224 17.7224 k = 0.5134 0.2654-0.2051 ( 1156 PWs) bands (ev): -11.5308 -11.5308 -11.4589 -11.4589 -0.3983 -0.3983 1.1698 1.1698 1.4908 1.4908 2.3590 2.3590 3.4396 3.4396 4.0900 4.0900 4.1179 4.1179 4.2703 4.2703 4.7965 4.7965 7.4497 7.4497 7.7319 7.7319 17.0793 17.0793 17.7345 17.7345 k = 0.5179 0.2577-0.2051 ( 1154 PWs) bands (ev): -11.5298 -11.5298 -11.4576 -11.4576 -0.3909 -0.3909 1.1594 1.1594 1.5022 1.5022 2.3612 2.3612 3.3965 3.3965 4.0917 4.0917 4.1211 4.1211 4.2912 4.2912 4.8016 4.8016 7.4466 7.4466 7.7209 7.7209 17.1009 17.1009 17.7515 17.7515 k = 0.5223 0.2499-0.2051 ( 1154 PWs) bands (ev): -11.5286 -11.5286 -11.4559 -11.4559 -0.3815 -0.3815 1.1469 1.1469 1.5158 1.5158 2.3639 2.3639 3.3456 3.3456 4.0772 4.0772 4.1415 4.1415 4.3135 4.3135 4.8083 4.8083 7.4426 7.4426 7.7071 7.7071 17.1286 17.1286 17.7731 17.7731 k = 0.5268 0.2422-0.2051 ( 1154 PWs) bands (ev): -11.5271 -11.5271 -11.4538 -11.4538 -0.3700 -0.3700 1.1330 1.1330 1.5313 1.5313 2.3671 2.3671 3.2886 3.2886 4.0605 4.0605 4.1642 4.1642 4.3370 4.3370 4.8164 4.8164 7.4376 7.4376 7.6904 7.6904 17.1621 17.1621 17.7994 17.7994 k = 0.5312 0.2345-0.2051 ( 1152 PWs) bands (ev): -11.5254 -11.5254 -11.4515 -11.4515 -0.3564 -0.3564 1.1180 1.1180 1.5483 1.5483 2.3709 2.3709 3.2266 3.2266 4.0434 4.0434 4.1863 4.1863 4.3613 4.3613 4.8261 4.8261 7.4318 7.4318 7.6712 7.6712 17.2014 17.2014 17.8302 17.8302 k = 0.5357 0.2267-0.2051 ( 1150 PWs) bands (ev): -11.5233 -11.5233 -11.4488 -11.4488 -0.3408 -0.3408 1.1021 1.1021 1.5665 1.5665 2.3752 2.3752 3.1607 3.1607 4.0263 4.0263 4.2069 4.2069 4.3863 4.3863 4.8372 4.8372 7.4251 7.4251 7.6497 7.6497 17.2462 17.2462 17.8653 17.8653 k = 0.5402 0.2190-0.2051 ( 1150 PWs) bands (ev): -11.5210 -11.5210 -11.4458 -11.4458 -0.3232 -0.3232 1.0858 1.0858 1.5856 1.5856 2.3799 2.3799 3.0917 3.0917 4.0091 4.0091 4.2253 4.2253 4.4118 4.4118 4.8497 4.8497 7.4174 7.4174 7.6261 7.6261 17.2964 17.2964 17.9046 17.9046 k = 0.5446 0.2113-0.2051 ( 1146 PWs) bands (ev): -11.5185 -11.5185 -11.4426 -11.4426 -0.3036 -0.3036 1.0691 1.0691 1.6056 1.6056 2.3849 2.3849 3.0202 3.0202 3.9919 3.9919 4.2413 4.2413 4.4377 4.4377 4.8634 4.8634 7.4089 7.4089 7.6008 7.6008 17.3517 17.3517 17.9480 17.9480 k = 0.5491 0.2036-0.2051 ( 1150 PWs) bands (ev): -11.5157 -11.5157 -11.4391 -11.4391 -0.2821 -0.2821 1.0523 1.0523 1.6262 1.6262 2.3901 2.3901 2.9468 2.9468 3.9746 3.9746 4.2547 4.2547 4.4638 4.4638 4.8780 4.8780 7.3994 7.3994 7.5738 7.5738 17.4119 17.4119 17.9952 17.9952 k = 0.5536 0.1958-0.2051 ( 1144 PWs) bands (ev): -11.5127 -11.5127 -11.4353 -11.4353 -0.2586 -0.2586 1.0355 1.0355 1.6474 1.6474 2.3954 2.3954 2.8720 2.8720 3.9573 3.9573 4.2657 4.2657 4.4902 4.4902 4.8935 4.8935 7.3891 7.3891 7.5458 7.5458 17.4768 17.4768 18.0461 18.0461 k = 0.5580 0.1881-0.2051 ( 1144 PWs) bands (ev): -11.5095 -11.5095 -11.4315 -11.4315 -0.2332 -0.2332 1.0188 1.0188 1.6692 1.6692 2.4003 2.4003 2.7964 2.7964 3.9397 3.9397 4.2741 4.2741 4.5166 4.5166 4.9095 4.9095 7.3779 7.3779 7.5168 7.5168 17.5462 17.5462 18.1003 18.1003 k = 0.5625 0.1804-0.2051 ( 1140 PWs) bands (ev): -11.5060 -11.5060 -11.4274 -11.4274 -0.2059 -0.2059 1.0024 1.0024 1.6914 1.6914 2.4043 2.4043 2.7212 2.7212 3.9219 3.9219 4.2801 4.2801 4.5430 4.5430 4.9258 4.9258 7.3658 7.3658 7.4874 7.4874 17.6196 17.6196 18.1578 18.1578 k = 0.5669 0.1726-0.2051 ( 1140 PWs) bands (ev): -11.5023 -11.5023 -11.4232 -11.4232 -0.1769 -0.1769 0.9863 0.9863 1.7141 1.7141 2.4057 2.4057 2.6479 2.6479 3.9036 3.9036 4.2840 4.2840 4.5693 4.5693 4.9421 4.9421 7.3528 7.3528 7.4577 7.4577 17.6970 17.6970 18.2181 18.2181 k = 0.5714 0.1649-0.2051 ( 1138 PWs) bands (ev): -11.4983 -11.4983 -11.4190 -11.4190 -0.1460 -0.1460 0.9706 0.9706 1.7371 1.7371 2.4008 2.4008 2.5807 2.5807 3.8848 3.8848 4.2860 4.2860 4.5955 4.5955 4.9582 4.9582 7.3390 7.3390 7.4282 7.4282 17.7781 17.7781 18.2811 18.2811 k = 0.5759 0.1572-0.2051 ( 1138 PWs) bands (ev): -11.4942 -11.4942 -11.4147 -11.4147 -0.1135 -0.1135 0.9554 0.9554 1.7606 1.7606 2.3803 2.3803 2.5290 2.5290 3.8653 3.8653 4.2861 4.2861 4.6214 4.6214 4.9739 4.9739 7.3243 7.3243 7.3992 7.3992 17.8624 17.8624 18.3465 18.3465 k = 0.5803 0.1494-0.2051 ( 1134 PWs) bands (ev): -11.4899 -11.4899 -11.4104 -11.4104 -0.0793 -0.0793 0.9407 0.9407 1.7844 1.7844 2.3347 2.3347 2.5027 2.5027 3.8451 3.8451 4.2846 4.2846 4.6470 4.6470 4.9889 4.9889 7.3089 7.3089 7.3710 7.3710 17.9500 17.9500 18.4139 18.4139 k = 0.5848 0.1417-0.2051 ( 1134 PWs) bands (ev): -11.4854 -11.4854 -11.4062 -11.4062 -0.0435 -0.0435 0.9267 0.9267 1.8086 1.8086 2.2701 2.2701 2.4955 2.4955 3.8240 3.8240 4.2818 4.2818 4.6722 4.6722 5.0031 5.0031 7.2925 7.2925 7.3440 7.3440 18.0403 18.0403 18.4830 18.4830 k = 0.5893 0.1340-0.2051 ( 1136 PWs) bands (ev): -11.4807 -11.4807 -11.4021 -11.4021 -0.0062 -0.0062 0.9133 0.9133 1.8331 1.8331 2.1975 2.1975 2.4970 2.4970 3.8020 3.8020 4.2776 4.2776 4.6968 4.6968 5.0164 5.0164 7.2755 7.2755 7.3185 7.3185 18.1332 18.1332 18.5534 18.5534 k = 0.5937 0.1262-0.2051 ( 1138 PWs) bands (ev): -11.4758 -11.4758 -11.3981 -11.3981 0.0326 0.0326 0.9006 0.9006 1.8580 1.8580 2.1219 2.1219 2.5022 2.5022 3.7788 3.7788 4.2725 4.2725 4.7209 4.7209 5.0285 5.0285 7.2578 7.2578 7.2945 7.2945 18.2284 18.2284 18.6248 18.6248 k = 0.5982 0.1185-0.2051 ( 1138 PWs) bands (ev): -11.4708 -11.4708 -11.3943 -11.3943 0.0727 0.0727 0.8887 0.8887 1.8829 1.8829 2.0457 2.0457 2.5092 2.5092 3.7545 3.7545 4.2664 4.2664 4.7445 4.7445 5.0393 5.0393 7.2398 7.2398 7.2722 7.2722 18.3257 18.3257 18.6967 18.6967 k = 0.6026 0.1108-0.2051 ( 1140 PWs) bands (ev): -11.4656 -11.4656 -11.3908 -11.3908 0.1140 0.1140 0.8775 0.8775 1.9062 1.9062 1.9715 1.9715 2.5170 2.5170 3.7289 3.7289 4.2596 4.2596 4.7675 4.7675 5.0488 5.0488 7.2215 7.2215 7.2517 7.2517 18.4248 18.4248 18.7686 18.7686 k = 0.6071 0.1030-0.2051 ( 1138 PWs) bands (ev): -11.4603 -11.4603 -11.3875 -11.3875 0.1564 0.1564 0.8673 0.8673 1.8864 1.8864 1.9417 1.9417 2.5253 2.5253 3.7019 3.7019 4.2522 4.2522 4.7899 4.7899 5.0570 5.0570 7.2033 7.2033 7.2330 7.2330 18.5254 18.5254 18.8401 18.8401 k = 0.6116 0.0953-0.2051 ( 1136 PWs) bands (ev): -11.4549 -11.4549 -11.3846 -11.3846 0.1999 0.1999 0.8579 0.8579 1.8148 1.8148 1.9652 1.9652 2.5337 2.5337 3.6736 3.6736 4.2444 4.2444 4.8116 4.8116 5.0636 5.0636 7.1850 7.1850 7.2163 7.2163 18.6273 18.6273 18.9105 18.9105 k = 0.6160 0.0876-0.2051 ( 1138 PWs) bands (ev): -11.4493 -11.4493 -11.3821 -11.3821 0.2442 0.2442 0.8494 0.8494 1.7422 1.7422 1.9917 1.9917 2.5420 2.5420 3.6438 3.6438 4.2362 4.2362 4.8326 4.8326 5.0687 5.0687 7.1667 7.1667 7.2020 7.2020 18.7302 18.7302 18.9791 18.9791 k = 0.6205 0.0798-0.2051 ( 1144 PWs) bands (ev): -11.4437 -11.4437 -11.3801 -11.3801 0.2891 0.2891 0.8418 0.8418 1.6710 1.6710 2.0191 2.0191 2.5501 2.5501 3.6126 3.6126 4.2278 4.2278 4.8530 4.8530 5.0723 5.0723 7.1479 7.1479 7.1901 7.1901 18.8339 18.8339 19.0451 19.0451 k = 0.6250 0.0721-0.2051 ( 1142 PWs) bands (ev): -11.4380 -11.4380 -11.3786 -11.3786 0.3344 0.3344 0.8353 0.8353 1.6020 1.6020 2.0470 2.0470 2.5578 2.5578 3.5799 3.5799 4.2194 4.2194 4.8728 4.8728 5.0742 5.0742 7.1290 7.1290 7.1810 7.1810 18.9382 18.9382 19.1079 19.1079 k = 0.6294 0.0644-0.2051 ( 1138 PWs) bands (ev): -11.4321 -11.4321 -11.3776 -11.3776 0.3798 0.3798 0.8297 0.8297 1.5355 1.5355 2.0755 2.0755 2.5650 2.5650 3.5459 3.5459 4.2112 4.2112 4.8920 4.8920 5.0747 5.0747 7.1099 7.1099 7.1746 7.1746 19.0427 19.0427 19.1665 19.1665 k = 0.6339 0.0566-0.2051 ( 1136 PWs) bands (ev): -11.4263 -11.4263 -11.3773 -11.3773 0.4250 0.4250 0.8251 0.8251 1.4722 1.4722 2.1045 2.1045 2.5717 2.5717 3.5105 3.5105 4.2031 4.2031 4.9105 4.9105 5.0736 5.0736 7.0906 7.0906 7.1709 7.1709 19.1472 19.1472 19.2199 19.2199 k = 0.6383 0.0489-0.2051 ( 1136 PWs) bands (ev): -11.4203 -11.4203 -11.3776 -11.3776 0.4695 0.4695 0.8215 0.8215 1.4124 1.4124 2.1338 2.1338 2.5775 2.5775 3.4738 3.4738 4.1954 4.1954 4.9282 4.9282 5.0711 5.0711 7.0714 7.0714 7.1697 7.1697 19.2512 19.2512 19.2674 19.2674 k = 0.6428 0.0412-0.2051 ( 1134 PWs) bands (ev): -11.4144 -11.4144 -11.3787 -11.3787 0.5126 0.5126 0.8189 0.8189 1.3570 1.3570 2.1636 2.1636 2.5824 2.5824 3.4361 3.4361 4.1882 4.1882 4.9450 4.9450 5.0673 5.0673 7.0522 7.0522 7.1709 7.1709 19.3067 19.3067 19.3559 19.3559 k = 0.6473 0.0334-0.2051 ( 1134 PWs) bands (ev): -11.4084 -11.4084 -11.3805 -11.3805 0.5534 0.5534 0.8173 0.8173 1.3068 1.3068 2.1937 2.1937 2.5862 2.5862 3.3973 3.3973 4.1816 4.1816 4.9607 4.9607 5.0628 5.0628 7.0333 7.0333 7.1742 7.1742 19.3388 19.3388 19.4592 19.4592 k = 0.6517 0.0257-0.2051 ( 1134 PWs) bands (ev): -11.4026 -11.4026 -11.3830 -11.3830 0.5909 0.5909 0.8168 0.8168 1.2630 1.2630 2.2241 2.2241 2.5889 2.5889 3.3577 3.3577 4.1758 4.1758 4.9742 4.9742 5.0584 5.0584 7.0148 7.0148 7.1796 7.1796 19.3622 19.3622 19.5615 19.5615 k = 0.6562 0.0180-0.2051 ( 1134 PWs) bands (ev): -11.3972 -11.3972 -11.3860 -11.3860 0.6235 0.6235 0.8173 0.8173 1.2271 1.2271 2.2548 2.2548 2.5904 2.5904 3.3176 3.3176 4.1710 4.1710 4.9840 4.9840 5.0559 5.0559 6.9966 6.9966 7.1868 7.1868 19.3765 19.3765 19.6628 19.6628 k = 0.3438-0.5956 0.0000 ( 1134 PWs) bands (ev): -11.3972 -11.3972 -11.3860 -11.3860 0.6235 0.6235 0.8173 0.8173 1.2271 1.2271 2.2548 2.2548 2.5904 2.5904 3.3176 3.3176 4.1710 4.1710 4.9840 4.9840 5.0559 5.0559 6.9966 6.9966 7.1868 7.1868 19.3765 19.3765 19.6628 19.6628 k = 0.3393-0.5879 0.0000 ( 1134 PWs) bands (ev): -11.3949 -11.3949 -11.3869 -11.3869 0.6496 0.6496 0.8188 0.8188 1.2008 1.2008 2.2856 2.2856 2.5904 2.5904 3.2771 3.2771 4.1673 4.1673 4.9876 4.9876 5.0577 5.0577 6.9789 6.9789 7.1957 7.1957 19.3813 19.3813 19.7626 19.7626 k = 0.3349-0.5802 0.0000 ( 1132 PWs) bands (ev): -11.3986 -11.3986 -11.3826 -11.3826 0.6674 0.6674 0.8212 0.8212 1.1859 1.1859 2.3164 2.3164 2.5888 2.5888 3.2367 3.2367 4.1648 4.1648 4.9838 4.9838 5.0651 5.0651 6.9618 6.9618 7.2061 7.2061 19.3765 19.3765 19.8608 19.8608 k = 0.3304-0.5724 0.0000 ( 1132 PWs) bands (ev): -11.4048 -11.4048 -11.3770 -11.3770 0.6759 0.6759 0.8245 0.8245 1.1833 1.1833 2.3468 2.3468 2.5857 2.5857 3.1966 3.1966 4.1636 4.1636 4.9742 4.9742 5.0769 5.0769 6.9453 6.9453 7.2177 7.2177 19.3620 19.3620 19.9564 19.9564 k = 0.3259-0.5647 0.0000 ( 1134 PWs) bands (ev): -11.4124 -11.4124 -11.3711 -11.3711 0.6753 0.6753 0.8286 0.8286 1.1930 1.1930 2.3767 2.3767 2.5810 2.5810 3.1574 3.1574 4.1638 4.1638 4.9606 4.9606 5.0909 5.0909 6.9294 6.9294 7.2304 7.2304 19.3380 19.3380 20.0278 20.0278 k = 0.3215-0.5570 0.0000 ( 1136 PWs) bands (ev): -11.4211 -11.4211 -11.3652 -11.3652 0.6672 0.6672 0.8334 0.8334 1.2132 1.2132 2.4055 2.4055 2.5746 2.5746 3.1197 3.1197 4.1656 4.1656 4.9444 4.9444 5.1063 5.1063 6.9143 6.9143 7.2439 7.2439 19.3046 19.3046 19.9840 19.9840 k = 0.3170-0.5492 0.0000 ( 1134 PWs) bands (ev): -11.4310 -11.4310 -11.3593 -11.3593 0.6537 0.6537 0.8391 0.8391 1.2417 1.2417 2.4326 2.4326 2.5666 2.5666 3.0842 3.0842 4.1691 4.1691 4.9262 4.9262 5.1225 5.1225 6.9000 6.9000 7.2581 7.2581 19.2624 19.2624 19.9363 19.9363 k = 0.3125-0.5415 0.0000 ( 1134 PWs) bands (ev): -11.4421 -11.4421 -11.3535 -11.3535 0.6370 0.6370 0.8455 0.8455 1.2763 1.2763 2.4566 2.4566 2.5576 2.5576 3.0517 3.0517 4.1743 4.1743 4.9064 4.9064 5.1390 5.1390 6.8865 6.8865 7.2727 7.2727 19.2120 19.2120 19.8932 19.8932 k = 0.3081-0.5337 0.0000 ( 1136 PWs) bands (ev): -11.4544 -11.4544 -11.3478 -11.3478 0.6189 0.6189 0.8526 0.8526 1.3150 1.3150 2.4755 2.4755 2.5486 2.5486 3.0236 3.0236 4.1814 4.1814 4.8853 4.8853 5.1557 5.1557 6.8738 6.8738 7.2875 7.2875 19.1540 19.1540 19.8551 19.8551 k = 0.3036-0.5260 0.0000 ( 1140 PWs) bands (ev): -11.4679 -11.4679 -11.3421 -11.3421 0.6007 0.6007 0.8604 0.8604 1.3563 1.3563 2.4853 2.4853 2.5422 2.5422 3.0012 3.0012 4.1902 4.1902 4.8631 4.8631 5.1725 5.1725 6.8619 6.8619 7.3024 7.3024 19.0894 19.0894 19.8217 19.8217 k = 0.2991-0.5183 0.0000 ( 1142 PWs) bands (ev): -11.4827 -11.4827 -11.3365 -11.3365 0.5836 0.5836 0.8687 0.8687 1.3992 1.3992 2.4825 2.4825 2.5406 2.5406 2.9862 2.9862 4.2009 4.2009 4.8401 4.8401 5.1895 5.1895 6.8510 6.8510 7.3172 7.3172 19.0192 19.0192 19.7925 19.7925 k = 0.2947-0.5105 0.0000 ( 1142 PWs) bands (ev): -11.4987 -11.4987 -11.3310 -11.3310 0.5681 0.5681 0.8776 0.8776 1.4428 1.4428 2.4695 2.4695 2.5403 2.5403 2.9799 2.9799 4.2135 4.2135 4.8164 4.8164 5.2064 5.2064 6.8409 6.8409 7.3318 7.3318 18.9441 18.9441 19.7674 19.7674 k = 0.2902-0.5028 0.0000 ( 1142 PWs) bands (ev): -11.5160 -11.5160 -11.3257 -11.3257 0.5547 0.5547 0.8868 0.8868 1.4866 1.4866 2.4506 2.4506 2.5364 2.5364 2.9830 2.9830 4.2280 4.2280 4.7923 4.7923 5.2234 5.2234 6.8318 6.8318 7.3461 7.3461 18.8649 18.8649 19.7458 19.7458 k = 0.2858-0.4951 0.0000 ( 1142 PWs) bands (ev): -11.5345 -11.5345 -11.3204 -11.3204 0.5439 0.5439 0.8964 0.8964 1.5299 1.5299 2.4280 2.4280 2.5272 2.5272 2.9955 2.9955 4.2442 4.2442 4.7680 4.7680 5.2402 5.2402 6.8236 6.8236 7.3598 7.3598 18.7821 18.7821 19.7275 19.7275 k = 0.2813-0.4873 0.0000 ( 1144 PWs) bands (ev): -11.5543 -11.5543 -11.3153 -11.3153 0.5358 0.5358 0.9061 0.9061 1.5725 1.5725 2.4025 2.4025 2.5130 2.5130 3.0163 3.0163 4.2622 4.2622 4.7435 4.7435 5.2569 5.2569 6.8164 6.8164 7.3728 7.3728 18.6964 18.6964 19.7123 19.7123 k = 0.2768-0.4796 0.0000 ( 1142 PWs) bands (ev): -11.5754 -11.5754 -11.3104 -11.3104 0.5307 0.5307 0.9158 0.9158 1.6140 1.6140 2.3746 2.3746 2.4952 2.4952 3.0440 3.0440 4.2819 4.2819 4.7193 4.7193 5.2734 5.2734 6.8101 6.8101 7.3851 7.3851 18.6081 18.6081 19.7000 19.7000 k = 0.2724-0.4719 0.0000 ( 1138 PWs) bands (ev): -11.5977 -11.5977 -11.3055 -11.3055 0.5286 0.5286 0.9255 0.9255 1.6541 1.6541 2.3444 2.3444 2.4752 2.4752 3.0773 3.0773 4.3030 4.3030 4.6956 4.6956 5.2898 5.2898 6.8047 6.8047 7.3965 7.3965 18.5174 18.5174 19.6907 19.6907 k = 0.2679-0.4641 0.0000 ( 1142 PWs) bands (ev): -11.6212 -11.6212 -11.3009 -11.3009 0.5297 0.5297 0.9350 0.9350 1.6926 1.6926 2.3120 2.3120 2.4541 2.4541 3.1150 3.1150 4.3253 4.3253 4.6725 4.6725 5.3058 5.3058 6.8003 6.8003 7.4069 7.4069 18.4247 18.4247 19.6841 19.6841 k = 0.2634-0.4564 0.0000 ( 1144 PWs) bands (ev): -11.6458 -11.6458 -11.2964 -11.2964 0.5340 0.5340 0.9441 0.9441 1.7293 1.7293 2.2776 2.2776 2.4331 2.4331 3.1564 3.1564 4.3487 4.3487 4.6505 4.6505 5.3215 5.3215 6.7969 6.7969 7.4162 7.4162 18.3301 18.3301 19.6803 19.6803 k = 0.2590-0.4487 0.0000 ( 1142 PWs) bands (ev): -11.6717 -11.6717 -11.2920 -11.2920 0.5415 0.5415 0.9528 0.9528 1.7640 1.7640 2.2413 2.2413 2.4130 2.4130 3.2007 3.2007 4.3727 4.3727 4.6301 4.6301 5.3369 5.3369 6.7944 6.7944 7.4245 7.4245 18.2339 18.2339 19.6793 19.6793 k = 0.2545-0.4409 0.0000 ( 1142 PWs) bands (ev): -11.6986 -11.6986 -11.2879 -11.2879 0.5522 0.5522 0.9609 0.9609 1.7966 1.7966 2.2033 2.2033 2.3943 2.3943 3.2474 3.2474 4.3966 4.3966 4.6119 4.6119 5.3518 5.3518 6.7930 6.7930 7.4315 7.4315 18.1361 18.1361 19.6811 19.6811 k = 0.2500-0.4332 0.0000 ( 1138 PWs) bands (ev): -11.7267 -11.7267 -11.2839 -11.2839 0.5661 0.5661 0.9684 0.9684 1.8270 1.8270 2.1636 2.1636 2.3777 2.3777 3.2963 3.2963 4.4193 4.4193 4.5972 4.5972 5.3664 5.3664 6.7926 6.7926 7.4373 7.4373 18.0370 18.0370 19.6856 19.6856 k = 0.2456-0.4254 0.0000 ( 1134 PWs) bands (ev): -11.7558 -11.7558 -11.2801 -11.2801 0.5831 0.5831 0.9750 0.9750 1.8551 1.8551 2.1224 2.1224 2.3634 2.3634 3.3471 3.3471 4.4387 4.4387 4.5879 4.5879 5.3804 5.3804 6.7932 6.7932 7.4417 7.4417 17.9365 17.9365 19.6930 19.6930 k = 0.2411-0.4177 0.0000 ( 1136 PWs) bands (ev): -11.7859 -11.7859 -11.2765 -11.2765 0.6032 0.6032 0.9806 0.9806 1.8809 1.8809 2.0798 2.0798 2.3516 2.3516 3.3995 3.3995 4.4518 4.4518 4.5869 4.5869 5.3939 5.3939 6.7948 6.7948 7.4447 7.4447 17.8348 17.8348 19.7032 19.7032 k = 0.2366-0.4100 0.0000 ( 1138 PWs) bands (ev): -11.8170 -11.8170 -11.2730 -11.2730 0.6262 0.6262 0.9852 0.9852 1.9041 1.9041 2.0360 2.0360 2.3428 2.3428 3.4534 3.4534 4.4567 4.4567 4.5962 4.5962 5.4067 5.4067 6.7975 6.7975 7.4465 7.4465 17.7319 17.7319 19.7162 19.7162 k = 0.2322-0.4022 0.0000 ( 1138 PWs) bands (ev): -11.8490 -11.8490 -11.2698 -11.2698 0.6520 0.6520 0.9888 0.9888 1.9243 1.9243 1.9919 1.9919 2.3369 2.3369 3.5087 3.5087 4.4542 4.4542 4.6149 4.6149 5.4190 5.4190 6.8013 6.8013 7.4469 7.4469 17.6280 17.6280 19.7321 19.7321 k = 0.2277-0.3945 0.0000 ( 1138 PWs) bands (ev): -11.8818 -11.8818 -11.2668 -11.2668 0.6805 0.6805 0.9914 0.9914 1.9315 1.9315 1.9574 1.9574 2.3342 2.3342 3.5653 3.5653 4.4473 4.4473 4.6397 4.6397 5.4306 5.4306 6.8063 6.8063 7.4460 7.4460 17.5230 17.5230 19.7507 19.7507 k = 0.2232-0.3868 0.0000 ( 1136 PWs) bands (ev): -11.9154 -11.9154 -11.2639 -11.2639 0.7116 0.7116 0.9928 0.9928 1.8929 1.8929 1.9657 1.9657 2.3347 2.3347 3.6230 3.6230 4.4385 4.4385 4.6682 4.6682 5.4415 5.4415 6.8124 6.8124 7.4437 7.4437 17.4172 17.4172 19.7722 19.7722 k = 0.2188-0.3790 0.0000 ( 1138 PWs) bands (ev): -11.9498 -11.9498 -11.2613 -11.2613 0.7450 0.7450 0.9933 0.9933 1.8456 1.8456 1.9800 1.9800 2.3383 2.3383 3.6818 3.6818 4.4292 4.4292 4.6986 4.6986 5.4517 5.4517 6.8196 6.8196 7.4400 7.4400 17.3104 17.3104 19.7965 19.7965 k = 0.2143-0.3713 0.0000 ( 1140 PWs) bands (ev): -11.9848 -11.9848 -11.2589 -11.2589 0.7804 0.7804 0.9928 0.9928 1.7968 1.7968 1.9934 1.9934 2.3451 2.3451 3.7416 3.7416 4.4202 4.4202 4.7302 4.7302 5.4611 5.4611 6.8280 6.8280 7.4351 7.4351 17.2028 17.2028 19.8234 19.8234 k = 0.2099-0.3636 0.0000 ( 1136 PWs) bands (ev): -12.0204 -12.0204 -11.2566 -11.2566 0.8177 0.8177 0.9915 0.9915 1.7472 1.7472 2.0056 2.0056 2.3550 2.3550 3.8023 3.8023 4.4119 4.4119 4.7623 4.7623 5.4698 5.4698 6.8376 6.8376 7.4290 7.4290 17.0945 17.0945 19.8531 19.8531 k = 0.2054-0.3558 0.0000 ( 1132 PWs) bands (ev): -12.0565 -12.0565 -11.2546 -11.2546 0.8564 0.8564 0.9895 0.9895 1.6970 1.6970 2.0168 2.0168 2.3678 2.3678 3.8637 3.8637 4.4046 4.4046 4.7945 4.7945 5.4776 5.4776 6.8484 6.8484 7.4218 7.4218 16.9855 16.9855 19.8853 19.8853 k = 0.2009-0.3481 0.0000 ( 1128 PWs) bands (ev): -12.0932 -12.0932 -11.2527 -11.2527 0.8960 0.8960 0.9872 0.9872 1.6464 1.6464 2.0273 2.0273 2.3834 2.3834 3.9258 3.9258 4.3983 4.3983 4.8265 4.8265 5.4846 5.4846 6.8605 6.8605 7.4135 7.4135 16.8759 16.8759 19.9200 19.9200 k = 0.1965-0.3404 0.0000 ( 1136 PWs) bands (ev): -12.1302 -12.1302 -11.2511 -11.2511 0.9352 0.9352 0.9852 0.9852 1.5956 1.5956 2.0373 2.0373 2.4017 2.4017 3.9883 3.9883 4.3930 4.3930 4.8580 4.8580 5.4906 5.4906 6.8737 6.8737 7.4041 7.4041 16.7656 16.7656 19.9570 19.9570 k = 0.1920-0.3326 0.0000 ( 1136 PWs) bands (ev): -12.1675 -12.1675 -11.2496 -11.2496 0.9660 0.9660 0.9915 0.9915 1.5449 1.5449 2.0476 2.0476 2.4224 2.4224 4.0512 4.0512 4.3889 4.3889 4.8889 4.8889 5.4958 5.4958 6.8882 6.8882 7.3939 7.3939 16.6548 16.6548 19.9963 19.9963 k = 0.1875-0.3249 0.0000 ( 1136 PWs) bands (ev): -12.2051 -12.2051 -11.2484 -11.2484 0.9703 0.9703 1.0235 1.0235 1.4945 1.4945 2.0585 2.0585 2.4456 2.4456 4.1142 4.1142 4.3862 4.3862 4.9189 4.9189 5.5001 5.5001 6.9038 6.9038 7.3828 7.3828 16.5436 16.5436 20.0374 20.0374 k = 0.1831-0.3172 0.0000 ( 1132 PWs) bands (ev): -12.2429 -12.2429 -11.2473 -11.2473 0.9674 0.9674 1.0611 1.0611 1.4450 1.4450 2.0707 2.0707 2.4710 2.4710 4.1770 4.1770 4.3849 4.3849 4.9481 4.9481 5.5034 5.5034 6.9207 6.9207 7.3712 7.3712 16.4320 16.4320 20.0795 20.0795 k = 0.1786-0.3094 0.0000 ( 1132 PWs) bands (ev): -12.2808 -12.2808 -11.2464 -11.2464 0.9636 0.9636 1.0967 1.0967 1.3971 1.3971 2.0848 2.0848 2.4984 2.4984 4.2389 4.2389 4.3856 4.3856 4.9761 4.9761 5.5058 5.5058 6.9386 6.9386 7.3590 7.3590 16.3201 16.3201 20.1062 20.1062 k = 0.1741-0.3017 0.0000 ( 1134 PWs) bands (ev): -12.3187 -12.3187 -11.2456 -11.2456 0.9595 0.9595 1.1273 1.1273 1.3529 1.3529 2.1013 2.1013 2.5276 2.5276 4.2976 4.2976 4.3901 4.3901 5.0028 5.0028 5.5072 5.5072 6.9577 6.9577 7.3464 7.3464 16.2079 16.2079 20.0099 20.0099 k = 0.1697-0.2939 0.0000 ( 1134 PWs) bands (ev): -12.3566 -12.3566 -11.2451 -11.2451 0.9555 0.9555 1.1475 1.1475 1.3169 1.3169 2.1210 2.1210 2.5586 2.5586 4.3443 4.3443 4.4074 4.4074 5.0283 5.0283 5.5077 5.5077 6.9777 6.9777 7.3336 7.3336 16.0956 16.0956 19.8958 19.8958 k = 0.1652-0.2862 0.0000 ( 1134 PWs) bands (ev): -12.3945 -12.3945 -11.2447 -11.2447 0.9518 0.9518 1.1484 1.1484 1.2974 1.2974 2.1447 2.1447 2.5912 2.5912 4.3653 4.3653 4.4508 4.4508 5.0525 5.0525 5.5072 5.5072 6.9987 6.9987 7.3208 7.3208 15.9832 15.9832 19.7799 19.7799 k = 0.1607-0.2785 0.0000 ( 1132 PWs) bands (ev): -12.4321 -12.4321 -11.2444 -11.2444 0.9484 0.9484 1.1259 1.1259 1.2981 1.2981 2.1727 2.1727 2.6252 2.6252 4.3730 4.3730 4.5075 4.5075 5.0753 5.0753 5.5059 5.5059 7.0205 7.0205 7.3082 7.3082 15.8708 15.8708 19.6629 19.6629 k = 0.1563-0.2707 0.0000 ( 1128 PWs) bands (ev): -12.4696 -12.4696 -11.2443 -11.2443 0.9454 0.9454 1.0887 1.0887 1.3099 1.3099 2.2056 2.2056 2.6604 2.6604 4.3780 4.3780 4.5669 4.5669 5.0967 5.0967 5.5036 5.5036 7.0432 7.0432 7.2959 7.2959 15.7584 15.7584 19.5453 19.5453 k = 0.1518-0.2630 0.0000 ( 1128 PWs) bands (ev): -12.5067 -12.5067 -11.2444 -11.2444 0.9429 0.9429 1.0452 1.0452 1.3240 1.3240 2.2435 2.2435 2.6968 2.6968 4.3824 4.3824 4.6264 4.6264 5.1165 5.1165 5.5004 5.5004 7.0665 7.0665 7.2843 7.2843 15.6463 15.6463 19.4274 19.4274 k = 0.1473-0.2553 0.0000 ( 1130 PWs) bands (ev): -12.5435 -12.5435 -11.2446 -11.2446 0.9409 0.9409 0.9994 0.9994 1.3368 1.3368 2.2864 2.2864 2.7342 2.7342 4.3869 4.3869 4.6849 4.6849 5.1349 5.1349 5.4963 5.4963 7.0903 7.0903 7.2736 7.2736 15.5344 15.5344 19.3092 19.3092 k = 0.1429-0.2475 0.0000 ( 1130 PWs) bands (ev): -12.5799 -12.5799 -11.2449 -11.2449 0.9389 0.9389 0.9532 0.9532 1.3468 1.3468 2.3343 2.3343 2.7725 2.7725 4.3919 4.3919 4.7422 4.7422 5.1518 5.1518 5.4914 5.4914 7.1145 7.1145 7.2640 7.2640 15.4228 15.4228 19.1912 19.1912 k = 0.1384-0.2398 0.0000 ( 1130 PWs) bands (ev): -12.6158 -12.6158 -11.2453 -11.2453 0.9051 0.9051 0.9395 0.9395 1.3536 1.3536 2.3868 2.3868 2.8116 2.8116 4.3973 4.3973 4.7976 4.7976 5.1672 5.1672 5.4857 5.4857 7.1390 7.1390 7.2558 7.2558 15.3118 15.3118 19.0735 19.0735 k = 0.1339-0.2321 0.0000 ( 1130 PWs) bands (ev): -12.6512 -12.6512 -11.2459 -11.2459 0.8587 0.8587 0.9392 0.9392 1.3573 1.3573 2.4434 2.4434 2.8514 2.8514 4.4032 4.4032 4.8508 4.8508 5.1813 5.1813 5.4793 5.4793 7.1635 7.1635 7.2494 7.2494 15.2014 15.2014 18.9563 18.9563 k = 0.1295-0.2243 0.0000 ( 1132 PWs) bands (ev): -12.6860 -12.6860 -11.2465 -11.2465 0.8127 0.8127 0.9397 0.9397 1.3581 1.3581 2.5035 2.5035 2.8916 2.8916 4.4097 4.4097 4.9016 4.9016 5.1940 5.1940 5.4723 5.4723 7.1877 7.1877 7.2453 7.2453 15.0917 15.0917 18.8398 18.8398 k = 0.1250-0.2166 0.0000 ( 1134 PWs) bands (ev): -12.7201 -12.7201 -11.2473 -11.2473 0.7674 0.7674 0.9410 0.9410 1.3563 1.3563 2.5666 2.5666 2.9322 2.9322 4.4167 4.4167 4.9494 4.9494 5.2053 5.2053 5.4646 5.4646 7.2104 7.2104 7.2448 7.2448 14.9829 14.9829 18.7242 18.7242 k = 0.1206-0.2089 0.0000 ( 1132 PWs) bands (ev): -12.7535 -12.7535 -11.2481 -11.2481 0.7230 0.7230 0.9429 0.9429 1.3523 1.3523 2.6321 2.6321 2.9733 2.9733 4.4244 4.4244 4.9940 4.9940 5.2154 5.2154 5.4566 5.4566 7.2273 7.2273 7.2523 7.2523 14.8751 14.8751 18.6098 18.6098 k = 0.1161-0.2011 0.0000 ( 1136 PWs) bands (ev): -12.7861 -12.7861 -11.2490 -11.2490 0.6796 0.6796 0.9454 0.9454 1.3465 1.3465 2.6995 2.6995 3.0145 3.0145 4.4327 4.4327 5.0349 5.0349 5.2242 5.2242 5.4483 5.4483 7.2355 7.2355 7.2706 7.2706 14.7685 14.7685 18.4966 18.4966 k = 0.1116-0.1934 0.0000 ( 1132 PWs) bands (ev): -12.8180 -12.8180 -11.2499 -11.2499 0.6373 0.6373 0.9485 0.9485 1.3392 1.3392 2.7683 2.7683 3.0559 3.0559 4.4418 4.4418 5.0718 5.0718 5.2319 5.2319 5.4399 5.4399 7.2419 7.2419 7.2932 7.2932 14.6632 14.6632 18.3850 18.3850 k = 0.1072-0.1857 0.0000 ( 1134 PWs) bands (ev): -12.8490 -12.8490 -11.2510 -11.2510 0.5961 0.5961 0.9521 0.9521 1.3306 1.3306 2.8378 2.8378 3.0973 3.0973 4.4517 4.4517 5.1042 5.1042 5.2386 5.2386 5.4317 5.4317 7.2499 7.2499 7.3164 7.3164 14.5594 14.5594 18.2750 18.2750 k = 0.1027-0.1779 0.0000 ( 1136 PWs) bands (ev): -12.8791 -12.8791 -11.2520 -11.2520 0.5561 0.5561 0.9563 0.9563 1.3211 1.3211 2.9075 2.9075 3.1387 3.1387 4.4623 4.4623 5.1317 5.1317 5.2442 5.2442 5.4239 5.4239 7.2605 7.2605 7.3395 7.3395 14.4573 14.4573 18.1670 18.1670 k = 0.0982-0.1702 0.0000 ( 1135 PWs) bands (ev): -12.9082 -12.9082 -11.2531 -11.2531 0.5174 0.5174 0.9609 0.9609 1.3110 1.3110 2.9772 2.9772 3.1799 3.1799 4.4740 4.4740 5.1538 5.1538 5.2492 5.2492 5.4169 5.4169 7.2737 7.2737 7.3621 7.3621 14.3571 14.3571 18.0611 18.0611 k = 0.0938-0.1624 0.0000 ( 1137 PWs) bands (ev): -12.9363 -12.9363 -11.2543 -11.2543 0.4801 0.4801 0.9660 0.9660 1.3003 1.3003 3.0461 3.0461 3.2208 3.2208 4.4866 4.4866 5.1702 5.1702 5.2533 5.2533 5.4110 5.4110 7.2895 7.2895 7.3842 7.3842 14.2589 14.2589 17.9576 17.9576 k = 0.0893-0.1547 0.0000 ( 1135 PWs) bands (ev): -12.9634 -12.9634 -11.2554 -11.2554 0.4441 0.4441 0.9715 0.9715 1.2894 1.2894 3.1140 3.1140 3.2614 3.2614 4.5004 4.5004 5.1808 5.1808 5.2568 5.2568 5.4063 5.4063 7.3081 7.3081 7.4055 7.4055 14.1631 14.1631 17.8566 17.8566 k = 0.0848-0.1470 0.0000 ( 1135 PWs) bands (ev): -12.9894 -12.9894 -11.2566 -11.2566 0.4097 0.4097 0.9772 0.9772 1.2782 1.2782 3.1803 3.1803 3.3014 3.3014 4.5154 4.5154 5.1860 5.1860 5.2592 5.2592 5.4031 5.4031 7.3290 7.3290 7.4260 7.4260 14.0697 14.0697 17.7584 17.7584 k = 0.0804-0.1392 0.0000 ( 1133 PWs) bands (ev): -13.0143 -13.0143 -11.2578 -11.2578 0.3767 0.3767 0.9833 0.9833 1.2671 1.2671 3.2446 3.2446 3.3410 3.3410 4.5318 4.5318 5.1866 5.1866 5.2603 5.2603 5.4011 5.4011 7.3522 7.3522 7.4457 7.4457 13.9790 13.9790 17.6633 17.6633 k = 0.0759-0.1315 0.0000 ( 1133 PWs) bands (ev): -13.0381 -13.0381 -11.2589 -11.2589 0.3452 0.3452 0.9895 0.9895 1.2561 1.2561 3.3065 3.3065 3.3798 3.3798 4.5495 4.5495 5.1832 5.1832 5.2598 5.2598 5.4000 5.4000 7.3772 7.3772 7.4646 7.4646 13.8913 13.8913 17.5714 17.5714 k = 0.0714-0.1238 0.0000 ( 1133 PWs) bands (ev): -13.0607 -13.0607 -11.2601 -11.2601 0.3154 0.3154 0.9958 0.9958 1.2453 1.2453 3.3655 3.3655 3.4179 3.4179 4.5689 4.5689 5.1767 5.1767 5.2579 5.2579 5.3993 5.3993 7.4037 7.4037 7.4825 7.4825 13.8067 13.8067 17.4830 17.4830 k = 0.0670-0.1160 0.0000 ( 1133 PWs) bands (ev): -13.0820 -13.0820 -11.2612 -11.2612 0.2872 0.2872 1.0022 1.0022 1.2348 1.2348 3.4210 3.4210 3.4554 3.4554 4.5897 4.5897 5.1679 5.1679 5.2545 5.2545 5.3987 5.3987 7.4312 7.4312 7.4995 7.4995 13.7256 13.7256 17.3983 17.3983 k = 0.0625-0.1083 0.0000 ( 1131 PWs) bands (ev): -13.1021 -13.1021 -11.2623 -11.2623 0.2606 0.2606 1.0086 1.0086 1.2247 1.2247 3.4721 3.4721 3.4927 3.4927 4.6122 4.6122 5.1573 5.1573 5.2499 5.2499 5.3977 5.3977 7.4592 7.4592 7.5159 7.5159 13.6482 13.6482 17.3175 17.3175 k = 0.0580-0.1006 0.0000 ( 1133 PWs) bands (ev): -13.1210 -13.1210 -11.2633 -11.2633 0.2358 0.2358 1.0148 1.0148 1.2151 1.2151 3.5163 3.5163 3.5320 3.5320 4.6362 4.6362 5.1454 5.1454 5.2440 5.2440 5.3963 5.3963 7.4868 7.4868 7.5318 7.5318 13.5747 13.5747 17.2410 17.2410 k = 0.0536-0.0928 0.0000 ( 1135 PWs) bands (ev): -13.1386 -13.1386 -11.2643 -11.2643 0.2126 0.2126 1.0209 1.0209 1.2060 1.2060 3.5527 3.5527 3.5737 3.5737 4.6618 4.6618 5.1326 5.1326 5.2369 5.2369 5.3943 5.3943 7.5129 7.5129 7.5479 7.5479 13.5053 13.5053 17.1690 17.1690 k = 0.0491-0.0851 0.0000 ( 1133 PWs) bands (ev): -13.1548 -13.1548 -11.2653 -11.2653 0.1912 0.1912 1.0268 1.0268 1.1975 1.1975 3.5852 3.5852 3.6138 3.6138 4.6887 4.6887 5.1195 5.1195 5.2287 5.2287 5.3919 5.3919 7.5355 7.5355 7.5661 7.5661 13.4404 13.4404 17.1016 17.1016 k = 0.0446-0.0774 0.0000 ( 1135 PWs) bands (ev): -13.1697 -13.1697 -11.2661 -11.2661 0.1716 0.1716 1.0323 1.0323 1.1897 1.1897 3.6151 3.6151 3.6506 3.6506 4.7167 4.7167 5.1063 5.1063 5.2192 5.2192 5.3890 5.3890 7.5528 7.5528 7.5874 7.5874 13.3802 13.3802 17.0392 17.0392 k = 0.0402-0.0696 0.0000 ( 1135 PWs) bands (ev): -13.1832 -13.1832 -11.2670 -11.2670 0.1538 0.1538 1.0374 1.0374 1.1826 1.1826 3.6428 3.6428 3.6836 3.6836 4.7457 4.7457 5.0933 5.0933 5.2086 5.2086 5.3858 5.3858 7.5659 7.5659 7.6106 7.6106 13.3248 13.3248 16.9819 16.9819 k = 0.0357-0.0619 0.0000 ( 1131 PWs) bands (ev): -13.1954 -13.1954 -11.2677 -11.2677 0.1378 0.1378 1.0422 1.0422 1.1762 1.1762 3.6683 3.6683 3.7127 3.7127 4.7752 4.7752 5.0808 5.0808 5.1969 5.1969 5.3824 5.3824 7.5763 7.5763 7.6338 7.6338 13.2746 13.2746 16.9300 16.9300 k = 0.0313-0.0541 0.0000 ( 1131 PWs) bands (ev): -13.2062 -13.2062 -11.2684 -11.2684 0.1237 0.1237 1.0464 1.0464 1.1706 1.1706 3.6913 3.6913 3.7380 3.7380 4.8049 4.8049 5.0691 5.0691 5.1839 5.1839 5.3791 5.3791 7.5849 7.5849 7.6555 7.6555 13.2298 13.2298 16.8836 16.8836 k = 0.0268-0.0464 0.0000 ( 1127 PWs) bands (ev): -13.2155 -13.2155 -11.2690 -11.2690 0.1114 0.1114 1.0502 1.0502 1.1658 1.1658 3.7118 3.7118 3.7596 3.7596 4.8342 4.8342 5.0585 5.0585 5.1699 5.1699 5.3758 5.3758 7.5921 7.5921 7.6753 7.6753 13.1905 13.1905 16.8431 16.8431 k = 0.0223-0.0387 0.0000 ( 1125 PWs) bands (ev): -13.2235 -13.2235 -11.2695 -11.2695 0.1010 0.1010 1.0533 1.0533 1.1617 1.1617 3.7294 3.7294 3.7776 3.7776 4.8627 4.8627 5.0492 5.0492 5.1550 5.1550 5.3728 5.3728 7.5980 7.5980 7.6926 7.6926 13.1569 13.1569 16.8084 16.8084 k = 0.0179-0.0309 0.0000 ( 1123 PWs) bands (ev): -13.2300 -13.2300 -11.2699 -11.2699 0.0924 0.0924 1.0559 1.0559 1.1584 1.1584 3.7441 3.7441 3.7921 3.7921 4.8897 4.8897 5.0416 5.0416 5.1395 5.1395 5.3702 5.3702 7.6027 7.6027 7.7072 7.7072 13.1292 13.1292 16.7799 16.7799 k = 0.0134-0.0232 0.0000 ( 1123 PWs) bands (ev): -13.2350 -13.2350 -11.2702 -11.2702 0.0857 0.0857 1.0579 1.0579 1.1559 1.1559 3.7556 3.7556 3.8032 3.8032 4.9140 4.9140 5.0358 5.0358 5.1240 5.1240 5.3681 5.3681 7.6064 7.6064 7.7187 7.7187 13.1075 13.1075 16.7575 16.7575 k = 0.0089-0.0155 0.0000 ( 1121 PWs) bands (ev): -13.2387 -13.2387 -11.2705 -11.2705 0.0810 0.0810 1.0593 1.0593 1.1541 1.1541 3.7640 3.7640 3.8111 3.8111 4.9342 4.9342 5.0322 5.0322 5.1097 5.1097 5.3665 5.3665 7.6090 7.6090 7.7271 7.7271 13.0919 13.0919 16.7415 16.7415 k = 0.0045-0.0077 0.0000 ( 1121 PWs) bands (ev): -13.2409 -13.2409 -11.2706 -11.2706 0.0781 0.0781 1.0601 1.0601 1.1530 1.1530 3.7691 3.7691 3.8159 3.8159 4.9479 4.9479 5.0306 5.0306 5.0988 5.0988 5.3655 5.3655 7.6105 7.6105 7.7322 7.7322 13.0825 13.0825 16.7319 16.7319 k = 0.0000 0.0000 0.0000 ( 1123 PWs) bands (ev): -13.2416 -13.2416 -11.2706 -11.2706 0.0772 0.0772 1.0604 1.0604 1.1526 1.1526 3.7708 3.7708 3.8173 3.8173 4.9529 4.9529 5.0304 5.0304 5.0945 5.0945 5.3652 5.3652 7.6110 7.6110 7.7339 7.7339 13.0794 13.0794 16.7286 16.7286 k = 0.0000 0.0000 0.0000 ( 1123 PWs) bands (ev): -13.2416 -13.2416 -11.2706 -11.2706 0.0772 0.0772 1.0604 1.0604 1.1526 1.1526 3.7708 3.7708 3.8173 3.8173 4.9529 4.9529 5.0304 5.0304 5.0945 5.0945 5.3652 5.3652 7.6110 7.6110 7.7339 7.7339 13.0794 13.0794 16.7286 16.7286 k = 0.0076-0.0044-0.0016 ( 1122 PWs) bands (ev): -13.2409 -13.2409 -11.2706 -11.2706 0.0781 0.0781 1.0603 1.0603 1.1528 1.1528 3.7693 3.7693 3.8159 3.8159 4.9493 4.9493 5.0284 5.0284 5.0994 5.0994 5.3656 5.3656 7.6102 7.6102 7.7326 7.7326 13.0825 13.0825 16.7317 16.7317 k = 0.0152-0.0088-0.0031 ( 1121 PWs) bands (ev): -13.2387 -13.2387 -11.2705 -11.2705 0.0810 0.0810 1.0599 1.0599 1.1533 1.1533 3.7647 3.7647 3.8114 3.8114 4.9385 4.9385 5.0257 5.0257 5.1112 5.1112 5.3666 5.3666 7.6079 7.6079 7.7286 7.7286 13.0917 13.0917 16.7409 16.7409 k = 0.0227-0.0131-0.0047 ( 1123 PWs) bands (ev): -13.2352 -13.2352 -11.2704 -11.2704 0.0858 0.0858 1.0592 1.0592 1.1542 1.1542 3.7569 3.7569 3.8038 3.8038 4.9209 4.9209 5.0256 5.0256 5.1258 5.1258 5.3685 5.3685 7.6040 7.6040 7.7222 7.7222 13.1070 13.1070 16.7563 16.7563 k = 0.0303-0.0175-0.0062 ( 1122 PWs) bands (ev): -13.2303 -13.2303 -11.2702 -11.2702 0.0924 0.0924 1.0581 1.0581 1.1556 1.1556 3.7461 3.7461 3.7934 3.7934 4.8982 4.8982 5.0291 5.0291 5.1406 5.1406 5.3711 5.3711 7.5983 7.5983 7.7135 7.7135 13.1283 13.1283 16.7777 16.7777 k = 0.0379-0.0219-0.0078 ( 1124 PWs) bands (ev): -13.2239 -13.2239 -11.2699 -11.2699 0.1010 0.1010 1.0565 1.0565 1.1575 1.1575 3.7320 3.7320 3.7802 3.7802 4.8722 4.8722 5.0354 5.0354 5.1547 5.1547 5.3746 5.3746 7.5907 7.5907 7.7028 7.7028 13.1555 13.1555 16.8050 16.8050 k = 0.0455-0.0263-0.0093 ( 1125 PWs) bands (ev): -13.2162 -13.2162 -11.2696 -11.2696 0.1114 0.1114 1.0544 1.0544 1.1601 1.1601 3.7144 3.7144 3.7645 3.7645 4.8440 4.8440 5.0440 5.0440 5.1674 5.1674 5.3790 5.3790 7.5808 7.5808 7.6905 7.6905 13.1886 13.1886 16.8382 16.8382 k = 0.0530-0.0306-0.0109 ( 1127 PWs) bands (ev): -13.2071 -13.2071 -11.2692 -11.2692 0.1236 0.1236 1.0517 1.0517 1.1635 1.1635 3.6931 3.6931 3.7467 3.7467 4.8145 4.8145 5.0542 5.0542 5.1784 5.1784 5.3843 5.3843 7.5683 7.5683 7.6771 7.6771 13.2273 13.2273 16.8770 16.8770 k = 0.0606-0.0350-0.0124 ( 1128 PWs) bands (ev): -13.1966 -13.1966 -11.2688 -11.2688 0.1377 0.1377 1.0483 1.0483 1.1676 1.1676 3.6678 3.6678 3.7270 3.7270 4.7844 4.7844 5.0657 5.0657 5.1876 5.1876 5.3903 5.3903 7.5530 7.5530 7.6633 7.6633 13.2715 13.2715 16.9214 16.9214 k = 0.0682-0.0394-0.0140 ( 1129 PWs) bands (ev): -13.1848 -13.1848 -11.2683 -11.2683 0.1536 0.1536 1.0444 1.0444 1.1726 1.1726 3.6383 3.6383 3.7057 3.7057 4.7541 4.7541 5.0783 5.0783 5.1950 5.1950 5.3969 5.3969 7.5346 7.5346 7.6494 7.6494 13.3211 13.3211 16.9712 16.9712 k = 0.0758-0.0438-0.0155 ( 1133 PWs) bands (ev): -13.1716 -13.1716 -11.2678 -11.2678 0.1713 0.1713 1.0398 1.0398 1.1784 1.1784 3.6043 3.6043 3.6832 3.6832 4.7240 4.7240 5.0914 5.0914 5.2007 5.2007 5.4040 5.4040 7.5128 7.5128 7.6357 7.6357 13.3757 13.3757 17.0261 17.0261 k = 0.0833-0.0481-0.0171 ( 1134 PWs) bands (ev): -13.1571 -13.1571 -11.2673 -11.2673 0.1907 0.1907 1.0346 1.0346 1.1851 1.1851 3.5659 3.5659 3.6597 3.6597 4.6945 4.6945 5.1050 5.1050 5.2048 5.2048 5.4114 5.4114 7.4880 7.4880 7.6226 7.6226 13.4353 13.4353 17.0860 17.0860 k = 0.0909-0.0525-0.0186 ( 1136 PWs) bands (ev): -13.1412 -13.1412 -11.2667 -11.2667 0.2117 0.2117 1.0290 1.0290 1.1926 1.1926 3.5228 3.5228 3.6354 3.6354 4.6659 4.6659 5.1187 5.1187 5.2074 5.2074 5.4186 5.4186 7.4604 7.4604 7.6099 7.6099 13.4995 13.4995 17.1506 17.1506 k = 0.0985-0.0569-0.0202 ( 1132 PWs) bands (ev): -13.1241 -13.1241 -11.2661 -11.2661 0.2344 0.2344 1.0231 1.0231 1.2009 1.2009 3.4754 3.4754 3.6105 3.6105 4.6384 4.6384 5.1323 5.1323 5.2089 5.2089 5.4255 5.4255 7.4305 7.4305 7.5977 7.5977 13.5682 13.5682 17.2198 17.2198 k = 0.1061-0.0613-0.0217 ( 1131 PWs) bands (ev): -13.1057 -13.1057 -11.2654 -11.2654 0.2586 0.2586 1.0168 1.0168 1.2100 1.2100 3.4234 3.4234 3.5850 3.5850 4.6122 4.6122 5.1453 5.1453 5.2092 5.2092 5.4319 5.4319 7.3986 7.3986 7.5858 7.5858 13.6411 13.6411 17.2932 17.2932 k = 0.1136-0.0656-0.0233 ( 1130 PWs) bands (ev): -13.0861 -13.0861 -11.2648 -11.2648 0.2843 0.2843 1.0103 1.0103 1.2198 1.2198 3.3672 3.3672 3.5592 3.5592 4.5873 4.5873 5.1575 5.1575 5.2087 5.2087 5.4375 5.4375 7.3652 7.3652 7.5741 7.5741 13.7179 13.7179 17.3706 17.3706 k = 0.1212-0.0700-0.0249 ( 1131 PWs) bands (ev): -13.0653 -13.0653 -11.2641 -11.2641 0.3114 0.3114 1.0038 1.0038 1.2302 1.2302 3.3069 3.3069 3.5330 3.5330 4.5639 4.5639 5.1680 5.1680 5.2080 5.2080 5.4421 5.4421 7.3309 7.3309 7.5626 7.5626 13.7984 13.7984 17.4518 17.4518 k = 0.1288-0.0744-0.0264 ( 1132 PWs) bands (ev): -13.0433 -13.0433 -11.2634 -11.2634 0.3398 0.3398 0.9973 0.9973 1.2412 1.2412 3.2427 3.2427 3.5069 3.5069 4.5419 4.5419 5.1755 5.1755 5.2082 5.2082 5.4456 5.4456 7.2960 7.2960 7.5513 7.5513 13.8823 13.8823 17.5364 17.5364 k = 0.1364-0.0788-0.0280 ( 1132 PWs) bands (ev): -13.0201 -13.0201 -11.2627 -11.2627 0.3694 0.3694 0.9912 0.9912 1.2528 1.2528 3.1750 3.1750 3.4808 3.4808 4.5214 4.5214 5.1779 5.1779 5.2109 5.2109 5.4478 5.4478 7.2610 7.2610 7.5402 7.5402 13.9695 13.9695 17.6243 17.6243 k = 0.1439-0.0831-0.0295 ( 1133 PWs) bands (ev): -12.9958 -12.9958 -11.2620 -11.2620 0.3999 0.3999 0.9855 0.9855 1.2649 1.2649 3.1040 3.1040 3.4549 3.4549 4.5023 4.5023 5.1751 5.1751 5.2163 5.2163 5.4487 5.4487 7.2263 7.2263 7.5294 7.5294 14.0595 14.0595 17.7152 17.7152 k = 0.1515-0.0875-0.0311 ( 1133 PWs) bands (ev): -12.9704 -12.9704 -11.2614 -11.2614 0.4311 0.4311 0.9805 0.9805 1.2773 1.2773 3.0300 3.0300 3.4293 3.4293 4.4844 4.4844 5.1682 5.1682 5.2227 5.2227 5.4483 5.4483 7.1923 7.1923 7.5188 7.5188 14.1522 14.1522 17.8087 17.8087 k = 0.1591-0.0919-0.0326 ( 1133 PWs) bands (ev): -12.9440 -12.9440 -11.2607 -11.2607 0.4629 0.4629 0.9765 0.9765 1.2901 1.2901 2.9535 2.9535 3.4042 3.4042 4.4677 4.4677 5.1582 5.1582 5.2288 5.2288 5.4466 5.4466 7.1593 7.1593 7.5085 7.5085 14.2474 14.2474 17.9047 17.9047 k = 0.1667-0.0963-0.0342 ( 1133 PWs) bands (ev): -12.9165 -12.9165 -11.2601 -11.2601 0.4949 0.4949 0.9738 0.9738 1.3032 1.3032 2.8747 2.8747 3.3798 3.3798 4.4520 4.4520 5.1455 5.1455 5.2339 5.2339 5.4436 5.4436 7.1278 7.1278 7.4986 7.4986 14.3447 14.3447 18.0028 18.0028 k = 0.1742-0.1006-0.0357 ( 1133 PWs) bands (ev): -12.8881 -12.8881 -11.2595 -11.2595 0.5265 0.5265 0.9729 0.9729 1.3166 1.3166 2.7939 2.7939 3.3560 3.3560 4.4373 4.4373 5.1299 5.1299 5.2377 5.2377 5.4395 5.4395 7.0980 7.0980 7.4891 7.4891 14.4440 14.4440 18.1027 18.1027 k = 0.1818-0.1050-0.0373 ( 1133 PWs) bands (ev): -12.8587 -12.8587 -11.2590 -11.2590 0.5575 0.5575 0.9742 0.9742 1.3301 1.3301 2.7116 2.7116 3.3331 3.3331 4.4233 4.4233 5.1113 5.1113 5.2400 5.2400 5.4345 5.4345 7.0701 7.0701 7.4801 7.4801 14.5450 14.5450 18.2042 18.2042 k = 0.1894-0.1094-0.0388 ( 1131 PWs) bands (ev): -12.8284 -12.8284 -11.2585 -11.2585 0.5869 0.5869 0.9784 0.9784 1.3436 1.3436 2.6281 2.6281 3.3112 3.3112 4.4100 4.4100 5.0896 5.0896 5.2406 5.2406 5.4286 5.4286 7.0444 7.0444 7.4717 7.4717 14.6474 14.6474 18.3069 18.3069 k = 0.1970-0.1138-0.0404 ( 1131 PWs) bands (ev): -12.7973 -12.7973 -11.2581 -11.2581 0.6142 0.6142 0.9862 0.9862 1.3572 1.3572 2.5436 2.5436 3.2904 3.2904 4.3971 4.3971 5.0646 5.0646 5.2396 5.2396 5.4221 5.4221 7.0211 7.0211 7.4638 7.4638 14.7511 14.7511 18.4106 18.4106 k = 0.2045-0.1182-0.0419 ( 1133 PWs) bands (ev): -12.7654 -12.7654 -11.2578 -11.2578 0.6386 0.6386 0.9981 0.9981 1.3707 1.3707 2.4585 2.4585 3.2707 3.2707 4.3846 4.3846 5.0361 5.0361 5.2368 5.2368 5.4151 5.4151 7.0002 7.0002 7.4565 7.4565 14.8559 14.8559 18.5149 18.5149 k = 0.2121-0.1225-0.0435 ( 1132 PWs) bands (ev): -12.7327 -12.7327 -11.2575 -11.2575 0.6593 0.6593 1.0150 1.0150 1.3841 1.3841 2.3733 2.3733 3.2524 3.2524 4.3723 4.3723 5.0044 5.0044 5.2322 5.2322 5.4077 5.4077 6.9818 6.9818 7.4500 7.4500 14.9614 14.9614 18.6195 18.6195 k = 0.2197-0.1269-0.0450 ( 1134 PWs) bands (ev): -12.6993 -12.6993 -11.2574 -11.2574 0.6760 0.6760 1.0369 1.0369 1.3972 1.3972 2.2881 2.2881 3.2356 3.2356 4.3599 4.3599 4.9694 4.9694 5.2258 5.2258 5.3999 5.3999 6.9659 6.9659 7.4441 7.4441 15.0676 15.0676 18.7240 18.7240 k = 0.2273-0.1313-0.0466 ( 1135 PWs) bands (ev): -12.6653 -12.6653 -11.2574 -11.2574 0.6887 0.6887 1.0639 1.0639 1.4101 1.4101 2.2035 2.2035 3.2202 3.2202 4.3473 4.3473 4.9315 4.9315 5.2174 5.2174 5.3918 5.3918 6.9525 6.9525 7.4389 7.4389 15.1742 15.1742 18.8281 18.8281 k = 0.2348-0.1357-0.0482 ( 1137 PWs) bands (ev): -12.6307 -12.6307 -11.2575 -11.2575 0.6975 0.6975 1.0955 1.0955 1.4226 1.4226 2.1197 2.1197 3.2065 3.2065 4.3343 4.3343 4.8911 4.8911 5.2072 5.2072 5.3834 5.3834 6.9416 6.9416 7.4344 7.4344 15.2810 15.2810 18.9314 18.9314 k = 0.2424-0.1400-0.0497 ( 1139 PWs) bands (ev): -12.5955 -12.5955 -11.2578 -11.2578 0.7030 0.7030 1.1310 1.1310 1.4346 1.4346 2.0372 2.0372 3.1946 3.1946 4.3205 4.3205 4.8486 4.8486 5.1951 5.1951 5.3745 5.3745 6.9329 6.9329 7.4307 7.4307 15.3878 15.3878 19.0333 19.0333 k = 0.2500-0.1444-0.0513 ( 1140 PWs) bands (ev): -12.5598 -12.5598 -11.2582 -11.2582 0.7054 0.7054 1.1697 1.1697 1.4462 1.4462 1.9565 1.9565 3.1845 3.1845 4.3056 4.3056 4.8046 4.8046 5.1811 5.1811 5.3652 5.3652 6.9264 6.9264 7.4278 7.4278 15.4945 15.4945 19.1334 19.1334 k = 0.2576-0.1488-0.0528 ( 1139 PWs) bands (ev): -12.5238 -12.5238 -11.2588 -11.2588 0.7053 0.7053 1.2106 1.2106 1.4571 1.4571 1.8783 1.8783 3.1763 3.1763 4.2893 4.2893 4.7598 4.7598 5.1652 5.1652 5.3555 5.3555 6.9219 6.9219 7.4255 7.4255 15.6008 15.6008 19.2312 19.2312 k = 0.2652-0.1532-0.0544 ( 1141 PWs) bands (ev): -12.4873 -12.4873 -11.2596 -11.2596 0.7027 0.7027 1.2530 1.2530 1.4675 1.4675 1.8032 1.8032 3.1701 3.1701 4.2710 4.2710 4.7150 4.7150 5.1474 5.1474 5.3452 5.3452 6.9192 6.9192 7.4240 7.4240 15.7067 15.7067 19.3257 19.3257 k = 0.2727-0.1575-0.0559 ( 1142 PWs) bands (ev): -12.4506 -12.4506 -11.2606 -11.2606 0.6979 0.6979 1.2956 1.2956 1.4772 1.4772 1.7324 1.7324 3.1659 3.1659 4.2502 4.2502 4.6711 4.6711 5.1278 5.1278 5.3343 5.3343 6.9183 6.9183 7.4232 7.4232 15.8118 15.8118 19.4161 19.4161 k = 0.2803-0.1619-0.0575 ( 1140 PWs) bands (ev): -12.4136 -12.4136 -11.2618 -11.2618 0.6908 0.6908 1.3368 1.3368 1.4864 1.4864 1.6677 1.6677 3.1638 3.1638 4.2264 4.2264 4.6290 4.6290 5.1064 5.1064 5.3226 5.3226 6.9190 6.9190 7.4230 7.4230 15.9161 15.9161 19.5012 19.5012 k = 0.2879-0.1663-0.0590 ( 1140 PWs) bands (ev): -12.3764 -12.3764 -11.2633 -11.2633 0.6810 0.6810 1.3731 1.3731 1.4949 1.4949 1.6127 1.6127 3.1639 3.1639 4.1990 4.1990 4.5896 4.5896 5.0833 5.0833 5.3103 5.3103 6.9210 6.9210 7.4234 7.4234 16.0195 16.0195 19.5789 19.5789 k = 0.2955-0.1707-0.0606 ( 1143 PWs) bands (ev): -12.3391 -12.3391 -11.2650 -11.2650 0.6682 0.6682 1.3961 1.3961 1.5027 1.5027 1.5763 1.5763 3.1661 3.1661 4.1677 4.1677 4.5535 4.5535 5.0586 5.0586 5.2970 5.2970 6.9243 6.9243 7.4244 7.4244 16.1216 16.1216 19.6464 19.6464 k = 0.3030-0.1750-0.0621 ( 1140 PWs) bands (ev): -12.3017 -12.3017 -11.2670 -11.2670 0.6522 0.6522 1.3940 1.3940 1.5088 1.5088 1.5716 1.5716 3.1705 3.1705 4.1325 4.1325 4.5213 4.5213 5.0322 5.0322 5.2830 5.2830 6.9287 6.9287 7.4259 7.4259 16.2226 16.2226 19.6994 19.6994 k = 0.3106-0.1794-0.0637 ( 1140 PWs) bands (ev): -12.2644 -12.2644 -11.2694 -11.2694 0.6323 0.6323 1.3700 1.3700 1.5135 1.5135 1.5956 1.5956 3.1770 3.1770 4.0936 4.0936 4.4929 4.4929 5.0043 5.0043 5.2681 5.2681 6.9340 6.9340 7.4279 7.4279 16.3220 16.3220 19.7324 19.7324 k = 0.3182-0.1838-0.0652 ( 1141 PWs) bands (ev): -12.2272 -12.2272 -11.2720 -11.2720 0.6084 0.6084 1.3391 1.3391 1.5179 1.5179 1.6322 1.6322 3.1856 3.1856 4.0516 4.0516 4.4681 4.4681 4.9750 4.9750 5.2523 5.2523 6.9402 6.9402 7.4303 7.4303 16.4200 16.4200 19.7406 19.7406 k = 0.3258-0.1882-0.0668 ( 1140 PWs) bands (ev): -12.1901 -12.1901 -11.2750 -11.2750 0.5803 0.5803 1.3099 1.3099 1.5217 1.5217 1.6733 1.6733 3.1964 3.1964 4.0075 4.0075 4.4464 4.4464 4.9444 4.9444 5.2355 5.2355 6.9472 6.9472 7.4330 7.4330 16.5163 16.5163 19.7240 19.7240 k = 0.3333-0.1925-0.0684 ( 1141 PWs) bands (ev): -12.1532 -12.1532 -11.2784 -11.2784 0.5480 0.5480 1.2857 1.2857 1.5249 1.5249 1.7156 1.7156 3.2091 3.2091 3.9621 3.9621 4.4273 4.4273 4.9125 4.9125 5.2178 5.2178 6.9548 6.9548 7.4361 7.4361 16.6109 16.6109 19.6878 19.6878 k = 0.3409-0.1969-0.0699 ( 1140 PWs) bands (ev): -12.1166 -12.1166 -11.2822 -11.2822 0.5120 0.5120 1.2673 1.2673 1.5274 1.5274 1.7573 1.7573 3.2239 3.2239 3.9165 3.9165 4.4102 4.4102 4.8795 4.8795 5.1993 5.1993 6.9628 6.9628 7.4394 7.4394 16.7036 16.7036 19.6385 19.6385 k = 0.3485-0.2013-0.0715 ( 1138 PWs) bands (ev): -12.0803 -12.0803 -11.2864 -11.2864 0.4728 0.4728 1.2551 1.2551 1.5292 1.5292 1.7976 1.7976 3.2405 3.2405 3.8716 3.8716 4.3947 4.3947 4.8454 4.8454 5.1800 5.1800 6.9713 6.9713 7.4430 7.4430 16.7944 16.7944 19.5813 19.5813 k = 0.3561-0.2057-0.0730 ( 1141 PWs) bands (ev): -12.0444 -12.0444 -11.2910 -11.2910 0.4312 0.4312 1.2486 1.2486 1.5303 1.5303 1.8357 1.8357 3.2589 3.2589 3.8281 3.8281 4.3802 4.3802 4.8104 4.8104 5.1599 5.1599 6.9800 6.9800 7.4466 7.4466 16.8832 16.8832 19.5194 19.5194 k = 0.3636-0.2101-0.0746 ( 1145 PWs) bands (ev): -12.0090 -12.0090 -11.2962 -11.2962 0.3880 0.3880 1.2474 1.2474 1.5309 1.5309 1.8710 1.8710 3.2789 3.2789 3.7871 3.7871 4.3665 4.3665 4.7746 4.7746 5.1391 5.1391 6.9889 6.9889 7.4504 7.4504 16.9699 16.9699 19.4551 19.4551 k = 0.3712-0.2144-0.0761 ( 1145 PWs) bands (ev): -11.9742 -11.9742 -11.3018 -11.3018 0.3440 0.3440 1.2509 1.2509 1.5311 1.5311 1.9029 1.9029 3.3005 3.3005 3.7492 3.7492 4.3532 4.3532 4.7381 4.7381 5.1178 5.1178 6.9979 6.9979 7.4543 7.4543 17.0544 17.0544 19.3895 19.3895 k = 0.3788-0.2188-0.0777 ( 1145 PWs) bands (ev): -11.9399 -11.9399 -11.3080 -11.3080 0.2998 0.2998 1.2587 1.2587 1.5308 1.5308 1.9308 1.9308 3.3234 3.3234 3.7151 3.7151 4.3402 4.3402 4.7011 4.7011 5.0962 5.0962 7.0070 7.0070 7.4582 7.4582 17.1368 17.1368 19.3236 19.3236 k = 0.3864-0.2232-0.0792 ( 1145 PWs) bands (ev): -11.9062 -11.9062 -11.3147 -11.3147 0.2562 0.2562 1.2701 1.2701 1.5301 1.5301 1.9543 1.9543 3.3476 3.3476 3.6855 3.6855 4.3271 4.3271 4.6635 4.6635 5.0743 5.0743 7.0160 7.0160 7.4621 7.4621 17.2170 17.2170 19.2579 19.2579 k = 0.3939-0.2276-0.0808 ( 1144 PWs) bands (ev): -11.8733 -11.8733 -11.3221 -11.3221 0.2136 0.2136 1.2848 1.2848 1.5292 1.5292 1.9729 1.9729 3.3727 3.3727 3.6609 3.6609 4.3139 4.3139 4.6257 4.6257 5.0523 5.0523 7.0248 7.0248 7.4659 7.4659 17.2949 17.2949 19.1927 19.1927 k = 0.4015-0.2319-0.0823 ( 1144 PWs) bands (ev): -11.8410 -11.8410 -11.3300 -11.3300 0.1724 0.1724 1.3024 1.3024 1.5280 1.5280 1.9863 1.9863 3.3987 3.3987 3.6417 3.6417 4.3003 4.3003 4.5878 4.5878 5.0304 5.0304 7.0334 7.0334 7.4696 7.4696 17.3706 17.3706 19.1284 19.1284 k = 0.4091-0.2363-0.0839 ( 1143 PWs) bands (ev): -11.8096 -11.8096 -11.3387 -11.3387 0.1332 0.1332 1.3225 1.3225 1.5267 1.5267 1.9942 1.9942 3.4251 3.4251 3.6283 3.6283 4.2862 4.2862 4.5499 4.5499 5.0090 5.0090 7.0416 7.0416 7.4732 7.4732 17.4440 17.4440 19.0651 19.0651 k = 0.4167-0.2407-0.0854 ( 1141 PWs) bands (ev): -11.7790 -11.7790 -11.3480 -11.3480 0.0961 0.0961 1.3448 1.3448 1.5254 1.5254 1.9966 1.9966 3.4516 3.4516 3.6208 3.6208 4.2717 4.2717 4.5122 4.5122 4.9881 4.9881 7.0495 7.0495 7.4766 7.4766 17.5150 17.5150 19.0031 19.0031 k = 0.4242-0.2451-0.0870 ( 1141 PWs) bands (ev): -11.7493 -11.7493 -11.3581 -11.3581 0.0615 0.0615 1.3690 1.3690 1.5241 1.5241 1.9937 1.9937 3.4778 3.4778 3.6191 3.6191 4.2565 4.2565 4.4750 4.4750 4.9680 4.9680 7.0569 7.0569 7.4798 7.4798 17.5837 17.5837 18.9425 18.9425 k = 0.4318-0.2494-0.0885 ( 1138 PWs) bands (ev): -11.7204 -11.7204 -11.3689 -11.3689 0.0296 0.0296 1.3947 1.3947 1.5229 1.5229 1.9857 1.9857 3.5033 3.5033 3.6231 3.6231 4.2408 4.2408 4.4386 4.4386 4.9491 4.9491 7.0638 7.0638 7.4828 7.4828 17.6499 17.6499 18.8834 18.8834 k = 0.4394-0.2538-0.0901 ( 1137 PWs) bands (ev): -11.6925 -11.6925 -11.3805 -11.3805 0.0006 0.0006 1.4215 1.4215 1.5221 1.5221 1.9731 1.9731 3.5275 3.5275 3.6322 3.6322 4.2246 4.2246 4.4032 4.4032 4.9314 4.9314 7.0701 7.0701 7.4855 7.4855 17.7135 17.7135 18.8260 18.8260 k = 0.4470-0.2582-0.0917 ( 1136 PWs) bands (ev): -11.6656 -11.6656 -11.3929 -11.3929 -0.0253 -0.0253 1.4486 1.4486 1.5221 1.5221 1.9565 1.9565 3.5502 3.5502 3.6457 3.6457 4.2082 4.2082 4.3694 4.3694 4.9152 4.9152 7.0758 7.0758 7.4880 7.4880 17.7742 17.7742 18.7705 18.7705 k = 0.4545-0.2626-0.0932 ( 1133 PWs) bands (ev): -11.6396 -11.6396 -11.4062 -11.4062 -0.0480 -0.0480 1.4746 1.4746 1.5240 1.5240 1.9366 1.9366 3.5712 3.5712 3.6623 3.6623 4.1918 4.1918 4.3376 4.3376 4.9009 4.9009 7.0808 7.0808 7.4902 7.4902 17.8318 17.8318 18.7176 18.7176 k = 0.4621-0.2669-0.0948 ( 1132 PWs) bands (ev): -11.6147 -11.6147 -11.4203 -11.4203 -0.0675 -0.0675 1.4947 1.4947 1.5321 1.5321 1.9144 1.9144 3.5902 3.5902 3.6806 3.6806 4.1758 4.1758 4.3084 4.3084 4.8883 4.8883 7.0852 7.0852 7.4920 7.4920 17.8855 17.8855 18.6677 18.6677 k = 0.4697-0.2713-0.0963 ( 1134 PWs) bands (ev): -11.5907 -11.5907 -11.4354 -11.4354 -0.0835 -0.0835 1.5038 1.5038 1.5506 1.5506 1.8911 1.8911 3.6069 3.6069 3.6988 3.6988 4.1609 4.1609 4.2826 4.2826 4.8779 4.8779 7.0887 7.0887 7.4936 7.4936 17.9344 17.9344 18.6218 18.6218 k = 0.4773-0.2757-0.0979 ( 1136 PWs) bands (ev): -11.5678 -11.5678 -11.4513 -11.4513 -0.0960 -0.0960 1.5066 1.5066 1.5739 1.5739 1.8680 1.8680 3.6211 3.6211 3.7153 3.7153 4.1478 4.1478 4.2611 4.2611 4.8696 4.8696 7.0915 7.0915 7.4948 7.4948 17.9769 17.9769 18.5816 18.5816 k = 0.4848-0.2801-0.0994 ( 1141 PWs) bands (ev): -11.5459 -11.5459 -11.4683 -11.4683 -0.1050 -0.1050 1.5074 1.5074 1.5955 1.5955 1.8475 1.8475 3.6318 3.6318 3.7285 3.7285 4.1374 4.1374 4.2447 4.2447 4.8635 4.8635 7.0936 7.0936 7.4956 7.4956 18.0109 18.0109 18.5494 18.5494 k = 0.4924-0.2844-0.1010 ( 1142 PWs) bands (ev): -11.5250 -11.5250 -11.4862 -11.4862 -0.1104 -0.1104 1.5076 1.5076 1.6111 1.6111 1.8326 1.8326 3.6387 3.6387 3.7372 3.7372 4.1307 4.1307 4.2346 4.2346 4.8599 4.8599 7.0948 7.0948 7.4962 7.4962 18.0332 18.0332 18.5281 18.5281 k = 0.5000-0.2888-0.1025 ( 1144 PWs) bands (ev): -11.5059 -11.5059 -11.5043 -11.5043 -0.1123 -0.1123 1.5076 1.5076 1.6169 1.6169 1.8271 1.8271 3.6410 3.6410 3.7402 3.7402 4.1284 4.1284 4.2310 4.2310 4.8587 4.8587 7.0952 7.0952 7.4963 7.4963 18.0410 18.0410 18.5205 18.5205 k = 0.5000-0.2888 0.2085 ( 1160 PWs) bands (ev): -11.5719 -11.5719 -11.4220 -11.4220 -0.4334 -0.4334 1.2282 1.2282 1.5898 1.5898 2.3630 2.3630 3.5177 3.5177 4.0073 4.0073 4.1039 4.1039 4.2276 4.2276 4.7555 4.7555 7.4853 7.4853 7.6480 7.6480 17.1207 17.1207 17.6959 17.6959 k = 0.4928-0.2846 0.2054 ( 1158 PWs) bands (ev): -11.5738 -11.5738 -11.4210 -11.4210 -0.4315 -0.4315 1.2273 1.2273 1.5899 1.5899 2.3632 2.3632 3.5159 3.5159 4.0036 4.0036 4.1076 4.1076 4.2299 4.2299 4.7563 4.7563 7.4849 7.4849 7.6478 7.6478 17.1197 17.1197 17.6974 17.6974 k = 0.4855-0.2804 0.2024 ( 1158 PWs) bands (ev): -11.5795 -11.5795 -11.4183 -11.4183 -0.4258 -0.4258 1.2247 1.2247 1.5899 1.5899 2.3639 2.3639 3.5106 3.5106 3.9940 3.9940 4.1172 4.1172 4.2366 4.2366 4.7587 4.7587 7.4837 7.4837 7.6469 7.6469 17.1166 17.1166 17.7021 17.7021 k = 0.4783-0.2763 0.1994 ( 1158 PWs) bands (ev): -11.5885 -11.5885 -11.4140 -11.4140 -0.4163 -0.4163 1.2204 1.2204 1.5900 1.5900 2.3650 2.3650 3.5021 3.5021 3.9812 3.9812 4.1301 4.1301 4.2477 4.2477 4.7625 4.7625 7.4817 7.4817 7.6456 7.6456 17.1115 17.1115 17.7099 17.7099 k = 0.4710-0.2721 0.1964 ( 1157 PWs) bands (ev): -11.6005 -11.6005 -11.4088 -11.4088 -0.4031 -0.4031 1.2145 1.2145 1.5902 1.5902 2.3661 2.3661 3.4906 3.4906 3.9674 3.9674 4.1445 4.1445 4.2626 4.2626 4.7678 4.7678 7.4789 7.4789 7.6436 7.6436 17.1043 17.1043 17.7207 17.7207 k = 0.4638-0.2679 0.1934 ( 1155 PWs) bands (ev): -11.6149 -11.6149 -11.4030 -11.4030 -0.3862 -0.3862 1.2072 1.2072 1.5903 1.5903 2.3670 2.3670 3.4767 3.4767 3.9537 3.9537 4.1592 4.1592 4.2811 4.2811 4.7745 4.7745 7.4753 7.4753 7.6412 7.6412 17.0950 17.0950 17.7345 17.7345 k = 0.4565-0.2637 0.1903 ( 1152 PWs) bands (ev): -11.6315 -11.6315 -11.3968 -11.3968 -0.3656 -0.3656 1.1986 1.1986 1.5904 1.5904 2.3673 2.3673 3.4607 3.4607 3.9412 3.9412 4.1737 4.1737 4.3027 4.3027 4.7825 4.7825 7.4710 7.4710 7.6382 7.6382 17.0833 17.0833 17.7514 17.7514 k = 0.4493-0.2595 0.1873 ( 1149 PWs) bands (ev): -11.6500 -11.6500 -11.3906 -11.3906 -0.3414 -0.3414 1.1889 1.1889 1.5904 1.5904 2.3667 2.3667 3.4432 3.4432 3.9304 3.9304 4.1877 4.1877 4.3270 4.3270 4.7917 4.7917 7.4660 7.4660 7.6347 7.6347 17.0693 17.0693 17.7711 17.7711 k = 0.4420-0.2553 0.1843 ( 1149 PWs) bands (ev): -11.6702 -11.6702 -11.3844 -11.3844 -0.3137 -0.3137 1.1784 1.1784 1.5904 1.5904 2.3646 2.3646 3.4244 3.4244 3.9221 3.9221 4.2010 4.2010 4.3535 4.3535 4.8019 4.8019 7.4602 7.4602 7.6308 7.6308 17.0528 17.0528 17.7937 17.7937 k = 0.4348-0.2511 0.1813 ( 1152 PWs) bands (ev): -11.6919 -11.6919 -11.3785 -11.3785 -0.2826 -0.2826 1.1671 1.1671 1.5903 1.5903 2.3606 2.3606 3.4048 3.4048 3.9166 3.9166 4.2134 4.2134 4.3819 4.3819 4.8129 4.8129 7.4535 7.4535 7.6263 7.6263 17.0337 17.0337 17.8190 17.8190 k = 0.4275-0.2470 0.1782 ( 1153 PWs) bands (ev): -11.7150 -11.7150 -11.3727 -11.3727 -0.2482 -0.2482 1.1554 1.1554 1.5901 1.5901 2.3544 2.3544 3.3847 3.3847 3.9144 3.9144 4.2250 4.2250 4.4118 4.4118 4.8250 4.8250 7.4462 7.4462 7.6214 7.6214 17.0119 17.0119 17.8470 17.8470 k = 0.4203-0.2428 0.1752 ( 1154 PWs) bands (ev): -11.7395 -11.7395 -11.3673 -11.3673 -0.2107 -0.2107 1.1433 1.1433 1.5898 1.5898 2.3455 2.3455 3.3644 3.3644 3.9160 3.9160 4.2359 4.2359 4.4429 4.4429 4.8377 4.8377 7.4381 7.4381 7.6160 7.6160 16.9873 16.9873 17.8775 17.8775 k = 0.4130-0.2386 0.1722 ( 1154 PWs) bands (ev): -11.7652 -11.7652 -11.3621 -11.3621 -0.1700 -0.1700 1.1313 1.1313 1.5892 1.5892 2.3338 2.3338 3.3442 3.3442 3.9215 3.9215 4.2459 4.2459 4.4750 4.4750 4.8510 4.8510 7.4295 7.4295 7.6103 7.6103 16.9596 16.9596 17.9105 17.9105 k = 0.4058-0.2344 0.1692 ( 1153 PWs) bands (ev): -11.7922 -11.7922 -11.3572 -11.3572 -0.1265 -0.1265 1.1193 1.1193 1.5884 1.5884 2.3189 2.3189 3.3243 3.3243 3.9311 3.9311 4.2552 4.2552 4.5079 4.5079 4.8648 4.8648 7.4201 7.4201 7.6042 7.6042 16.9289 16.9289 17.9457 17.9457 k = 0.3986-0.2302 0.1662 ( 1155 PWs) bands (ev): -11.8202 -11.8202 -11.3525 -11.3525 -0.0804 -0.0804 1.1077 1.1077 1.5874 1.5874 2.3009 2.3009 3.3048 3.3048 3.9450 3.9450 4.2639 4.2639 4.5413 4.5413 4.8788 4.8788 7.4102 7.4102 7.5978 7.5978 16.8950 16.8950 17.9830 17.9830 k = 0.3913-0.2260 0.1631 ( 1152 PWs) bands (ev): -11.8493 -11.8493 -11.3482 -11.3482 -0.0317 -0.0317 1.0965 1.0965 1.5860 1.5860 2.2798 2.2798 3.2861 3.2861 3.9632 3.9632 4.2721 4.2721 4.5752 4.5752 4.8933 4.8933 7.3997 7.3997 7.5910 7.5910 16.8578 16.8578 18.0222 18.0222 k = 0.3841-0.2218 0.1601 ( 1152 PWs) bands (ev): -11.8793 -11.8793 -11.3441 -11.3441 0.0192 0.0192 1.0861 1.0861 1.5842 1.5842 2.2555 2.2555 3.2681 3.2681 3.9854 3.9854 4.2797 4.2797 4.6092 4.6092 4.9078 4.9078 7.3886 7.3886 7.5840 7.5840 16.8172 16.8172 18.0632 18.0632 k = 0.3768-0.2177 0.1571 ( 1151 PWs) bands (ev): -11.9103 -11.9103 -11.3402 -11.3402 0.0722 0.0722 1.0765 1.0765 1.5821 1.5821 2.2284 2.2284 3.2512 3.2512 4.0116 4.0116 4.2870 4.2870 4.6433 4.6433 4.9225 4.9225 7.3771 7.3771 7.5767 7.5767 16.7732 16.7732 18.1055 18.1055 k = 0.3696-0.2135 0.1541 ( 1149 PWs) bands (ev): -11.9422 -11.9422 -11.3366 -11.3366 0.1267 0.1267 1.0681 1.0681 1.5795 1.5795 2.1987 2.1987 3.2353 3.2353 4.0414 4.0414 4.2940 4.2940 4.6773 4.6773 4.9372 4.9372 7.3651 7.3651 7.5693 7.5693 16.7258 16.7258 18.1491 18.1491 k = 0.3623-0.2093 0.1511 ( 1146 PWs) bands (ev): -11.9748 -11.9748 -11.3332 -11.3332 0.1826 0.1826 1.0609 1.0609 1.5764 1.5764 2.1667 2.1667 3.2207 3.2207 4.0745 4.0745 4.3008 4.3008 4.7112 4.7112 4.9519 4.9519 7.3526 7.3526 7.5616 7.5616 16.6749 16.6749 18.1935 18.1935 k = 0.3551-0.2051 0.1480 ( 1146 PWs) bands (ev): -12.0081 -12.0081 -11.3300 -11.3300 0.2393 0.2393 1.0553 1.0553 1.5728 1.5728 2.1329 2.1329 3.2073 3.2073 4.1105 4.1105 4.3077 4.3077 4.7447 4.7447 4.9665 4.9665 7.3399 7.3399 7.5539 7.5539 16.6206 16.6206 18.2385 18.2385 k = 0.3478-0.2009 0.1450 ( 1148 PWs) bands (ev): -12.0421 -12.0421 -11.3270 -11.3270 0.2962 0.2962 1.0515 1.0515 1.5686 1.5686 2.0977 2.0977 3.1953 3.1953 4.1488 4.1488 4.3148 4.3148 4.7776 4.7776 4.9812 4.9812 7.3268 7.3268 7.5462 7.5462 16.5628 16.5628 18.2835 18.2835 k = 0.3406-0.1967 0.1420 ( 1149 PWs) bands (ev): -12.0766 -12.0766 -11.3241 -11.3241 0.3528 0.3528 1.0499 1.0499 1.5638 1.5638 2.0616 2.0616 3.1847 3.1847 4.1885 4.1885 4.3228 4.3228 4.8099 4.8099 4.9958 4.9958 7.3136 7.3136 7.5384 7.5384 16.5016 16.5016 18.3282 18.3282 k = 0.3333-0.1925 0.1390 ( 1148 PWs) bands (ev): -12.1117 -12.1117 -11.3214 -11.3214 0.4083 0.4083 1.0506 1.0506 1.5585 1.5585 2.0254 2.0254 3.1758 3.1758 4.2281 4.2281 4.3329 4.3329 4.8415 4.8415 5.0104 5.0104 7.3001 7.3001 7.5308 7.5308 16.4371 16.4371 18.3719 18.3719 k = 0.3261-0.1884 0.1360 ( 1147 PWs) bands (ev): -12.1472 -12.1472 -11.3188 -11.3188 0.4617 0.4617 1.0541 1.0541 1.5525 1.5525 1.9897 1.9897 3.1683 3.1683 4.2644 4.2644 4.3480 4.3480 4.8722 4.8722 5.0251 5.0251 7.2867 7.2867 7.5233 7.5233 16.3694 16.3694 18.4143 18.4143 k = 0.3188-0.1842 0.1329 ( 1147 PWs) bands (ev): -12.1830 -12.1830 -11.3164 -11.3164 0.5122 0.5122 1.0606 1.0606 1.5459 1.5459 1.9554 1.9554 3.1626 3.1626 4.2921 4.2921 4.3729 4.3729 4.9019 4.9019 5.0399 5.0399 7.2732 7.2732 7.5160 7.5160 16.2987 16.2987 18.4544 18.4544 k = 0.3116-0.1800 0.1299 ( 1146 PWs) bands (ev): -12.2192 -12.2192 -11.3141 -11.3141 0.5586 0.5586 1.0701 1.0701 1.5387 1.5387 1.9236 1.9236 3.1584 3.1584 4.3095 4.3095 4.4093 4.4093 4.9305 4.9305 5.0549 5.0549 7.2598 7.2598 7.5091 7.5091 16.2249 16.2249 18.4918 18.4918 k = 0.3043-0.1758 0.1269 ( 1143 PWs) bands (ev): -12.2555 -12.2555 -11.3119 -11.3119 0.6000 0.6000 1.0824 1.0824 1.5309 1.5309 1.8957 1.8957 3.1560 3.1560 4.3205 4.3205 4.4527 4.4527 4.9580 4.9580 5.0701 5.0701 7.2467 7.2467 7.5023 7.5023 16.1483 16.1483 18.5255 18.5255 k = 0.2971-0.1716 0.1239 ( 1144 PWs) bands (ev): -12.2920 -12.2920 -11.3099 -11.3099 0.6358 0.6358 1.0965 1.0965 1.5224 1.5224 1.8732 1.8732 3.1553 3.1553 4.3285 4.3285 4.4994 4.4994 4.9841 4.9841 5.0856 5.0856 7.2338 7.2338 7.4960 7.4960 16.0689 16.0689 18.5548 18.5548 k = 0.2899-0.1674 0.1208 ( 1144 PWs) bands (ev): -12.3286 -12.3286 -11.3079 -11.3079 0.6658 0.6658 1.1109 1.1109 1.5132 1.5132 1.8582 1.8582 3.1563 3.1563 4.3352 4.3352 4.5474 4.5474 5.0089 5.0089 5.1014 5.1014 7.2215 7.2215 7.4901 7.4901 15.9871 15.9871 18.5787 18.5787 k = 0.2826-0.1632 0.1178 ( 1140 PWs) bands (ev): -12.3652 -12.3652 -11.3060 -11.3060 0.6901 0.6901 1.1234 1.1234 1.5034 1.5034 1.8526 1.8526 3.1590 3.1590 4.3414 4.3414 4.5956 4.5956 5.0324 5.0324 5.1176 5.1176 7.2096 7.2096 7.4848 7.4848 15.9028 15.9028 18.5965 18.5965 k = 0.2754-0.1591 0.1148 ( 1140 PWs) bands (ev): -12.4017 -12.4017 -11.3042 -11.3042 0.7092 0.7092 1.1317 1.1317 1.4930 1.4930 1.8583 1.8583 3.1633 3.1633 4.3471 4.3471 4.6433 4.6433 5.0548 5.0548 5.1341 5.1341 7.1985 7.1985 7.4800 7.4800 15.8164 15.8164 18.6074 18.6074 k = 0.2681-0.1549 0.1118 ( 1138 PWs) bands (ev): -12.4381 -12.4381 -11.3024 -11.3024 0.7237 0.7237 1.1341 1.1341 1.4819 1.4819 1.8763 1.8763 3.1692 3.1692 4.3529 4.3529 4.6899 4.6899 5.0761 5.0761 5.1507 5.1507 7.1883 7.1883 7.4759 7.4759 15.7280 15.7280 18.6106 18.6106 k = 0.2609-0.1507 0.1088 ( 1136 PWs) bands (ev): -12.4743 -12.4743 -11.3007 -11.3007 0.7342 0.7342 1.1298 1.1298 1.4703 1.4703 1.9069 1.9069 3.1768 3.1768 4.3586 4.3586 4.7348 4.7348 5.0967 5.0967 5.1675 5.1675 7.1790 7.1790 7.4724 7.4724 15.6378 15.6378 18.6056 18.6056 k = 0.2536-0.1465 0.1057 ( 1136 PWs) bands (ev): -12.5102 -12.5102 -11.2991 -11.2991 0.7412 0.7412 1.1191 1.1191 1.4582 1.4582 1.9489 1.9489 3.1859 3.1859 4.3643 4.3643 4.7776 4.7776 5.1166 5.1166 5.1843 5.1843 7.1709 7.1709 7.4697 7.4697 15.5459 15.5459 18.5922 18.5922 k = 0.2464-0.1423 0.1027 ( 1138 PWs) bands (ev): -12.5458 -12.5458 -11.2976 -11.2976 0.7450 0.7450 1.1034 1.1034 1.4457 1.4457 2.0010 2.0010 3.1965 3.1965 4.3703 4.3703 4.8177 4.8177 5.1360 5.1360 5.2011 5.2011 7.1641 7.1641 7.4678 7.4678 15.4526 15.4526 18.5701 18.5701 k = 0.2391-0.1381 0.0997 ( 1136 PWs) bands (ev): -12.5811 -12.5811 -11.2961 -11.2961 0.7455 0.7455 1.0843 1.0843 1.4330 1.4330 2.0612 2.0612 3.2086 3.2086 4.3765 4.3765 4.8548 4.8548 5.1547 5.1547 5.2183 5.2183 7.1589 7.1589 7.4667 7.4667 15.3581 15.3581 18.5396 18.5396 k = 0.2319-0.1339 0.0967 ( 1136 PWs) bands (ev): -12.6158 -12.6158 -11.2946 -11.2946 0.7426 0.7426 1.0636 1.0636 1.4199 1.4199 2.1278 2.1278 3.2220 3.2220 4.3830 4.3830 4.8887 4.8887 5.1723 5.1723 5.2360 5.2360 7.1554 7.1554 7.4665 7.4665 15.2626 15.2626 18.5011 18.5011 k = 0.2246-0.1298 0.0937 ( 1133 PWs) bands (ev): -12.6501 -12.6501 -11.2932 -11.2932 0.7358 0.7358 1.0431 1.0431 1.4068 1.4068 2.1993 2.1993 3.2368 3.2368 4.3898 4.3898 4.9191 4.9191 5.1882 5.1882 5.2547 5.2547 7.1537 7.1537 7.4671 7.4671 15.1663 15.1663 18.4550 18.4550 k = 0.2174-0.1256 0.0906 ( 1133 PWs) bands (ev): -12.6839 -12.6839 -11.2918 -11.2918 0.7248 0.7248 1.0243 1.0243 1.3934 1.3934 2.2745 2.2745 3.2528 3.2528 4.3971 4.3971 4.9462 4.9462 5.2017 5.2017 5.2748 5.2748 7.1540 7.1540 7.4686 7.4686 15.0694 15.0694 18.4022 18.4022 k = 0.2101-0.1214 0.0876 ( 1135 PWs) bands (ev): -12.7170 -12.7170 -11.2905 -11.2905 0.7093 0.7093 1.0084 1.0084 1.3800 1.3800 2.3523 2.3523 3.2699 3.2699 4.4048 4.4048 4.9701 4.9701 5.2126 5.2126 5.2959 5.2959 7.1564 7.1564 7.4710 7.4710 14.9721 14.9721 18.3434 18.3434 k = 0.2029-0.1172 0.0846 ( 1135 PWs) bands (ev): -12.7495 -12.7495 -11.2893 -11.2893 0.6894 0.6894 0.9959 0.9959 1.3665 1.3665 2.4319 2.4319 3.2881 3.2881 4.4132 4.4132 4.9912 4.9912 5.2210 5.2210 5.3176 5.3176 7.1611 7.1611 7.4743 7.4743 14.8747 14.8747 18.2793 18.2793 k = 0.1957-0.1130 0.0816 ( 1132 PWs) bands (ev): -12.7813 -12.7813 -11.2880 -11.2880 0.6654 0.6654 0.9871 0.9871 1.3531 1.3531 2.5126 2.5126 3.3074 3.3074 4.4221 4.4221 5.0098 5.0098 5.2269 5.2269 5.3391 5.3391 7.1682 7.1682 7.4785 7.4785 14.7773 14.7773 18.2109 18.2109 k = 0.1884-0.1088 0.0786 ( 1132 PWs) bands (ev): -12.8123 -12.8123 -11.2869 -11.2869 0.6381 0.6381 0.9815 0.9815 1.3397 1.3397 2.5938 2.5938 3.3276 3.3276 4.4317 4.4317 5.0263 5.0263 5.2306 5.2306 5.3599 5.3599 7.1778 7.1778 7.4835 7.4835 14.6803 14.6803 18.1390 18.1390 k = 0.1812-0.1046 0.0755 ( 1132 PWs) bands (ev): -12.8425 -12.8425 -11.2857 -11.2857 0.6082 0.6082 0.9788 0.9788 1.3265 1.3265 2.6749 2.6749 3.3486 3.3486 4.4420 4.4420 5.0410 5.0410 5.2323 5.2323 5.3792 5.3792 7.1898 7.1898 7.4893 7.4893 14.5838 14.5838 18.0643 18.0643 k = 0.1739-0.1005 0.0725 ( 1132 PWs) bands (ev): -12.8719 -12.8719 -11.2846 -11.2846 0.5765 0.5765 0.9784 0.9784 1.3134 1.3134 2.7554 2.7554 3.3703 3.3703 4.4533 4.4533 5.0542 5.0542 5.2320 5.2320 5.3967 5.3967 7.2042 7.2042 7.4959 7.4959 14.4881 14.4881 17.9875 17.9875 k = 0.1667-0.0963 0.0695 ( 1134 PWs) bands (ev): -12.9003 -12.9003 -11.2835 -11.2835 0.5438 0.5438 0.9798 0.9798 1.3005 1.3005 2.8349 2.8349 3.3927 3.3927 4.4654 4.4654 5.0662 5.0662 5.2301 5.2301 5.4119 5.4119 7.2208 7.2208 7.5031 7.5031 14.3934 14.3934 17.9093 17.9093 k = 0.1594-0.0921 0.0665 ( 1133 PWs) bands (ev): -12.9279 -12.9279 -11.2825 -11.2825 0.5106 0.5106 0.9825 0.9825 1.2880 1.2880 2.9129 2.9129 3.4157 3.4157 4.4786 4.4786 5.0770 5.0770 5.2265 5.2265 5.4248 5.4248 7.2397 7.2397 7.5111 7.5111 14.2999 14.2999 17.8303 17.8303 k = 0.1522-0.0879 0.0634 ( 1135 PWs) bands (ev): -12.9545 -12.9545 -11.2815 -11.2815 0.4773 0.4773 0.9863 0.9863 1.2757 1.2757 2.9891 2.9891 3.4391 3.4391 4.4928 4.4928 5.0867 5.0867 5.2215 5.2215 5.4352 5.4352 7.2606 7.2606 7.5197 7.5197 14.2080 14.2080 17.7511 17.7511 k = 0.1449-0.0837 0.0604 ( 1138 PWs) bands (ev): -12.9801 -12.9801 -11.2805 -11.2805 0.4443 0.4443 0.9909 0.9909 1.2638 1.2638 3.0631 3.0631 3.4629 3.4629 4.5083 4.5083 5.0955 5.0955 5.2153 5.2153 5.4429 5.4429 7.2832 7.2832 7.5288 7.5288 14.1177 14.1177 17.6722 17.6722 k = 0.1377-0.0795 0.0574 ( 1138 PWs) bands (ev): -13.0046 -13.0046 -11.2796 -11.2796 0.4119 0.4119 0.9960 0.9960 1.2524 1.2524 3.1345 3.1345 3.4870 3.4870 4.5250 4.5250 5.1034 5.1034 5.2081 5.2081 5.4482 5.4482 7.3073 7.3073 7.5384 7.5384 14.0296 14.0296 17.5942 17.5942 k = 0.1304-0.0753 0.0544 ( 1138 PWs) bands (ev): -13.0281 -13.0281 -11.2787 -11.2787 0.3803 0.3803 1.0015 1.0015 1.2414 1.2414 3.2030 3.2030 3.5112 3.5112 4.5431 4.5431 5.1101 5.1101 5.2002 5.2002 5.4510 5.4510 7.3325 7.3325 7.5484 7.5484 13.9436 13.9436 17.5174 17.5174 k = 0.1232-0.0712 0.0514 ( 1137 PWs) bands (ev): -13.0505 -13.0505 -11.2779 -11.2779 0.3498 0.3498 1.0072 1.0072 1.2309 1.2309 3.2683 3.2683 3.5355 3.5355 4.5627 4.5627 5.1155 5.1155 5.1920 5.1920 5.4516 5.4516 7.3585 7.3585 7.5589 7.5589 13.8603 13.8603 17.4424 17.4424 k = 0.1159-0.0670 0.0483 ( 1136 PWs) bands (ev): -13.0717 -13.0717 -11.2771 -11.2771 0.3205 0.3205 1.0130 1.0130 1.2210 1.2210 3.3300 3.3300 3.5596 3.5596 4.5837 4.5837 5.1189 5.1189 5.1843 5.1843 5.4501 5.4501 7.3848 7.3848 7.5697 7.5697 13.7797 13.7797 17.3694 17.3694 k = 0.1087-0.0628 0.0453 ( 1134 PWs) bands (ev): -13.0918 -13.0918 -11.2763 -11.2763 0.2924 0.2924 1.0187 1.0187 1.2117 1.2117 3.3879 3.3879 3.5837 3.5837 4.6062 4.6062 5.1198 5.1198 5.1778 5.1778 5.4467 5.4467 7.4112 7.4112 7.5809 7.5809 13.7022 13.7022 17.2989 17.2989 k = 0.1014-0.0586 0.0423 ( 1132 PWs) bands (ev): -13.1108 -13.1108 -11.2756 -11.2756 0.2658 0.2658 1.0244 1.0244 1.2030 1.2030 3.4417 3.4417 3.6074 3.6074 4.6301 4.6301 5.1173 5.1173 5.1734 5.1734 5.4418 5.4418 7.4371 7.4371 7.5925 7.5925 13.6281 13.6281 17.2313 17.2313 k = 0.0942-0.0544 0.0393 ( 1128 PWs) bands (ev): -13.1285 -13.1285 -11.2750 -11.2750 0.2407 0.2407 1.0297 1.0297 1.1950 1.1950 3.4914 3.4914 3.6307 3.6307 4.6554 4.6554 5.1113 5.1113 5.1712 5.1712 5.4355 5.4355 7.4622 7.4622 7.6044 7.6044 13.5576 13.5576 17.1668 17.1668 k = 0.0870-0.0502 0.0363 ( 1129 PWs) bands (ev): -13.1450 -13.1450 -11.2743 -11.2743 0.2172 0.2172 1.0348 1.0348 1.1877 1.1877 3.5367 3.5367 3.6534 3.6534 4.6818 4.6818 5.1028 5.1028 5.1705 5.1705 5.4282 5.4282 7.4858 7.4858 7.6166 7.6166 13.4910 13.4910 17.1057 17.1057 k = 0.0797-0.0460 0.0332 ( 1129 PWs) bands (ev): -13.1602 -13.1602 -11.2738 -11.2738 0.1953 0.1953 1.0395 1.0395 1.1811 1.1811 3.5776 3.5776 3.6755 3.6755 4.7093 4.7093 5.0926 5.0926 5.1702 5.1702 5.4202 5.4202 7.5077 7.5077 7.6294 7.6294 13.4285 13.4285 17.0484 17.0484 k = 0.0725-0.0419 0.0302 ( 1128 PWs) bands (ev): -13.1742 -13.1742 -11.2732 -11.2732 0.1752 0.1752 1.0437 1.0437 1.1752 1.1752 3.6141 3.6141 3.6967 3.6967 4.7375 4.7375 5.0817 5.0817 5.1695 5.1695 5.4119 5.4119 7.5276 7.5276 7.6425 7.6425 13.3704 13.3704 16.9952 16.9952 k = 0.0652-0.0377 0.0272 ( 1127 PWs) bands (ev): -13.1869 -13.1869 -11.2727 -11.2727 0.1568 0.1568 1.0474 1.0474 1.1702 1.1702 3.6462 3.6462 3.7170 3.7170 4.7662 4.7662 5.0706 5.0706 5.1678 5.1678 5.4035 5.4035 7.5451 7.5451 7.6558 7.6558 13.3170 13.3170 16.9462 16.9462 k = 0.0580-0.0335 0.0242 ( 1126 PWs) bands (ev): -13.1983 -13.1983 -11.2723 -11.2723 0.1403 0.1403 1.0506 1.0506 1.1659 1.1659 3.6741 3.6741 3.7362 3.7362 4.7951 4.7951 5.0600 5.0600 5.1645 5.1645 5.3955 5.3955 7.5603 7.5603 7.6692 7.6692 13.2685 13.2685 16.9017 16.9017 k = 0.0507-0.0293 0.0211 ( 1125 PWs) bands (ev): -13.2084 -13.2084 -11.2719 -11.2719 0.1257 0.1257 1.0533 1.0533 1.1623 1.1623 3.6980 3.6980 3.7539 3.7539 4.8237 4.8237 5.0500 5.0500 5.1595 5.1595 5.3882 5.3882 7.5732 7.5732 7.6823 7.6823 13.2251 13.2251 16.8619 16.8619 k = 0.0435-0.0251 0.0181 ( 1123 PWs) bands (ev): -13.2172 -13.2172 -11.2716 -11.2716 0.1129 0.1129 1.0556 1.0556 1.1593 1.1593 3.7180 3.7180 3.7699 3.7699 4.8516 4.8516 5.0411 5.0411 5.1524 5.1524 5.3818 5.3818 7.5839 7.5839 7.6947 7.6947 13.1871 13.1871 16.8271 16.8271 k = 0.0362-0.0209 0.0151 ( 1121 PWs) bands (ev): -13.2246 -13.2246 -11.2713 -11.2713 0.1020 0.1020 1.0573 1.0573 1.1571 1.1571 3.7346 3.7346 3.7840 3.7840 4.8781 4.8781 5.0338 5.0338 5.1434 5.1434 5.3764 5.3764 7.5925 7.5925 7.7059 7.7059 13.1545 13.1545 16.7973 16.7973 k = 0.0290-0.0167 0.0121 ( 1121 PWs) bands (ev): -13.2307 -13.2307 -11.2711 -11.2711 0.0931 0.0931 1.0585 1.0585 1.1553 1.1553 3.7478 3.7478 3.7958 3.7958 4.9025 4.9025 5.0285 5.0285 5.1326 5.1326 5.3722 5.3722 7.5994 7.5994 7.7156 7.7156 13.1277 13.1277 16.7727 16.7727 k = 0.0217-0.0126 0.0091 ( 1124 PWs) bands (ev): -13.2355 -13.2355 -11.2709 -11.2709 0.0861 0.0861 1.0594 1.0594 1.1541 1.1541 3.7579 3.7579 3.8051 3.8051 4.9235 4.9235 5.0258 5.0258 5.1205 5.1205 5.3690 5.3690 7.6045 7.6045 7.7234 7.7234 13.1066 13.1066 16.7535 16.7535 k = 0.0145-0.0084 0.0060 ( 1124 PWs) bands (ev): -13.2389 -13.2389 -11.2708 -11.2708 0.0812 0.0812 1.0600 1.0600 1.1532 1.1532 3.7651 3.7651 3.8119 3.8119 4.9397 4.9397 5.0261 5.0261 5.1085 5.1085 5.3668 5.3668 7.6081 7.6081 7.7292 7.7292 13.0915 13.0915 16.7397 16.7397 k = 0.0072-0.0042 0.0030 ( 1122 PWs) bands (ev): -13.2409 -13.2409 -11.2707 -11.2707 0.0782 0.0782 1.0603 1.0603 1.1528 1.1528 3.7694 3.7694 3.8160 3.8160 4.9496 4.9496 5.0287 5.0287 5.0986 5.0986 5.3656 5.3656 7.6103 7.6103 7.7327 7.7327 13.0824 13.0824 16.7314 16.7314 k = 0.0000 0.0000 0.0000 ( 1123 PWs) bands (ev): -13.2416 -13.2416 -11.2706 -11.2706 0.0772 0.0772 1.0604 1.0604 1.1526 1.1526 3.7708 3.7708 3.8173 3.8173 4.9529 4.9529 5.0304 5.0304 5.0945 5.0945 5.3652 5.3652 7.6110 7.6110 7.7339 7.7339 13.0794 13.0794 16.7286 16.7286 Writing output data file NiO2.save init_run : 3.51s CPU 13.06s WALL ( 1 calls) electrons : 193.52s CPU 198.78s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.25s CPU 1.60s WALL ( 1 calls) Called by electrons: c_bands : 193.50s CPU 198.46s WALL ( 1 calls) v_of_rho : 0.10s CPU 0.98s WALL ( 1 calls) v_h : 0.05s CPU 0.08s WALL ( 1 calls) v_xc : 0.05s CPU 0.58s WALL ( 1 calls) newd : 0.31s CPU 0.52s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.10s WALL ( 536 calls) cegterg : 177.82s CPU 179.65s WALL ( 988 calls) Called by sum_band: Called by *egterg: h_psi : 74.08s CPU 81.77s WALL ( 15185 calls) s_psi : 6.34s CPU 6.80s WALL ( 15185 calls) g_psi : 0.07s CPU 0.15s WALL ( 13661 calls) cdiaghg : 68.99s CPU 65.98s WALL ( 14197 calls) cegterg:over : 16.78s CPU 14.70s WALL ( 13661 calls) cegterg:upda : 0.48s CPU 1.71s WALL ( 13661 calls) cegterg:last : 0.59s CPU 1.37s WALL ( 2596 calls) Called by h_psi: h_psi:vloc : 60.50s CPU 67.40s WALL ( 15185 calls) h_psi:vnl : 13.53s CPU 14.20s WALL ( 15185 calls) add_vuspsi : 2.38s CPU 4.72s WALL ( 15185 calls) General routines calbec : 11.13s CPU 9.42s WALL ( 15185 calls) fft : 0.24s CPU 1.27s WALL ( 19 calls) ffts : 0.00s CPU 0.08s WALL ( 4 calls) fftw : 57.51s CPU 63.74s WALL ( 931320 calls) interpolate : 0.02s CPU 0.11s WALL ( 4 calls) davcio : 0.02s CPU 0.81s WALL ( 1072 calls) Parallel routines fft_scatter : 42.30s CPU 47.89s WALL ( 931343 calls) PWSCF : 3m52.42s CPU 5m32.47s WALL This run was terminated on: 3:23:16 1Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=