Program PWSCF v.5.1.1 starts on 31May2015 at 14: 0:24 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: ./AuSe.save/ file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 38 15 4 1908 465 74 Max 39 16 5 1914 488 81 Sum 1845 731 215 91725 22845 3709 bravais-lattice index = 14 lattice parameter (alat) = 8.6197 a.u. unit-cell volume = 621.4974 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 424.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.619698 celldm(2)= 1.000000 celldm(3)= 1.372840 celldm(4)= 0.252903 celldm(5)= 0.252903 celldm(6)= 0.677554 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.677554 0.735473 0.000000 ) a(3) = ( 0.347195 0.152217 1.319460 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.921249 -0.156856 ) b(2) = ( 0.000000 1.359669 -0.156856 ) b(3) = ( 0.000000 0.000000 0.757886 ) PseudoPot. # 1 for Se read from file: /home/autes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Au read from file: /home/autes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Se 6.00 78.96000 Se( 1.00) Au 11.00 196.96660 Au( 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= 385 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025974 k( 2) = ( 0.0125000 0.0054803 -0.0039214), wk = 0.0025974 k( 3) = ( 0.0250000 0.0109605 -0.0078428), wk = 0.0025974 k( 4) = ( 0.0375000 0.0164408 -0.0117642), wk = 0.0025974 k( 5) = ( 0.0500000 0.0219210 -0.0156856), wk = 0.0025974 k( 6) = ( 0.0625000 0.0274013 -0.0196070), wk = 0.0025974 k( 7) = ( 0.0750000 0.0328815 -0.0235284), wk = 0.0025974 k( 8) = ( 0.0875000 0.0383618 -0.0274498), wk = 0.0025974 k( 9) = ( 0.1000000 0.0438420 -0.0313712), wk = 0.0025974 k( 10) = ( 0.1125000 0.0493223 -0.0352926), wk = 0.0025974 k( 11) = ( 0.1250000 0.0548025 -0.0392140), wk = 0.0025974 k( 12) = ( 0.1375000 0.0602828 -0.0431354), wk = 0.0025974 k( 13) = ( 0.1500000 0.0657630 -0.0470568), wk = 0.0025974 k( 14) = ( 0.1625000 0.0712433 -0.0509782), wk = 0.0025974 k( 15) = ( 0.1750000 0.0767235 -0.0548995), wk = 0.0025974 k( 16) = ( 0.1875000 0.0822038 -0.0588209), wk = 0.0025974 k( 17) = ( 0.2000000 0.0876840 -0.0627423), wk = 0.0025974 k( 18) = ( 0.2125000 0.0931643 -0.0666637), wk = 0.0025974 k( 19) = ( 0.2250000 0.0986445 -0.0705851), wk = 0.0025974 k( 20) = ( 0.2375000 0.1041248 -0.0745065), wk = 0.0025974 k( 21) = ( 0.2500000 0.1096050 -0.0784279), wk = 0.0025974 k( 22) = ( 0.2625000 0.1150853 -0.0823493), wk = 0.0025974 k( 23) = ( 0.2750000 0.1205655 -0.0862707), wk = 0.0025974 k( 24) = ( 0.2875000 0.1260458 -0.0901921), wk = 0.0025974 k( 25) = ( 0.3000000 0.1315260 -0.0941135), wk = 0.0025974 k( 26) = ( 0.3125000 0.1370063 -0.0980349), wk = 0.0025974 k( 27) = ( 0.3250000 0.1424865 -0.1019563), wk = 0.0025974 k( 28) = ( 0.3375000 0.1479668 -0.1058777), wk = 0.0025974 k( 29) = ( 0.3500000 0.1534470 -0.1097991), wk = 0.0025974 k( 30) = ( 0.3625000 0.1589273 -0.1137205), wk = 0.0025974 k( 31) = ( 0.3750000 0.1644075 -0.1176419), wk = 0.0025974 k( 32) = ( 0.3875000 0.1698878 -0.1215633), wk = 0.0025974 k( 33) = ( 0.4000000 0.1753680 -0.1254847), wk = 0.0025974 k( 34) = ( 0.4125000 0.1808483 -0.1294061), wk = 0.0025974 k( 35) = ( 0.4250000 0.1863285 -0.1333275), wk = 0.0025974 k( 36) = ( 0.4375000 0.1918088 -0.1372489), wk = 0.0025974 k( 37) = ( 0.4500000 0.1972890 -0.1411703), wk = 0.0025974 k( 38) = ( 0.4625000 0.2027693 -0.1450917), wk = 0.0025974 k( 39) = ( 0.4750000 0.2082496 -0.1490131), wk = 0.0025974 k( 40) = ( 0.4875000 0.2137298 -0.1529345), wk = 0.0025974 k( 41) = ( 0.5000000 0.2192101 -0.1568559), wk = 0.0025974 k( 42) = ( 0.5000000 0.2192101 -0.1568559), wk = 0.0025974 k( 43) = ( 0.5036524 0.2208113 -0.1429754), wk = 0.0025974 k( 44) = ( 0.5073048 0.2224126 -0.1290950), wk = 0.0025974 k( 45) = ( 0.5109573 0.2240139 -0.1152145), wk = 0.0025974 k( 46) = ( 0.5146097 0.2256152 -0.1013341), wk = 0.0025974 k( 47) = ( 0.5182621 0.2272165 -0.0874536), wk = 0.0025974 k( 48) = ( 0.5219145 0.2288178 -0.0735732), wk = 0.0025974 k( 49) = ( 0.5255669 0.2304191 -0.0596928), wk = 0.0025974 k( 50) = ( 0.5292193 0.2320204 -0.0458123), wk = 0.0025974 k( 51) = ( 0.5328718 0.2336217 -0.0319319), wk = 0.0025974 k( 52) = ( 0.5365242 0.2352230 -0.0180514), wk = 0.0025974 k( 53) = ( 0.5401766 0.2368243 -0.0041710), wk = 0.0025974 k( 54) = ( 0.5438290 0.2384256 0.0097095), wk = 0.0025974 k( 55) = ( 0.5474814 0.2400269 0.0235899), wk = 0.0025974 k( 56) = ( 0.5511339 0.2416282 0.0374703), wk = 0.0025974 k( 57) = ( 0.5547863 0.2432295 0.0513508), wk = 0.0025974 k( 58) = ( 0.5584387 0.2448308 0.0652312), wk = 0.0025974 k( 59) = ( 0.5584387 0.2448308 0.0652312), wk = 0.0025974 k( 60) = ( 0.5535688 0.2426957 0.0783025), wk = 0.0025974 k( 61) = ( 0.5486989 0.2405606 0.0913739), wk = 0.0025974 k( 62) = ( 0.5438290 0.2384256 0.1044452), wk = 0.0025974 k( 63) = ( 0.5389591 0.2362905 0.1175165), wk = 0.0025974 k( 64) = ( 0.5340892 0.2341555 0.1305878), wk = 0.0025974 k( 65) = ( 0.5292193 0.2320204 0.1436592), wk = 0.0025974 k( 66) = ( 0.5243494 0.2298853 0.1567305), wk = 0.0025974 k( 67) = ( 0.5194796 0.2277503 0.1698018), wk = 0.0025974 k( 68) = ( 0.5146097 0.2256152 0.1828731), wk = 0.0025974 k( 69) = ( 0.5097398 0.2234802 0.1959444), wk = 0.0025974 k( 70) = ( 0.5048699 0.2213451 0.2090158), wk = 0.0025974 k( 71) = ( 0.5000000 0.2192101 0.2220871), wk = 0.0025974 k( 72) = ( 0.5000000 0.2192101 0.2220871), wk = 0.0025974 k( 73) = ( 0.5057144 0.2061760 0.2220871), wk = 0.0025974 k( 74) = ( 0.5114287 0.1931420 0.2220871), wk = 0.0025974 k( 75) = ( 0.5171431 0.1801080 0.2220871), wk = 0.0025974 k( 76) = ( 0.5228575 0.1670740 0.2220871), wk = 0.0025974 k( 77) = ( 0.5285719 0.1540400 0.2220871), wk = 0.0025974 k( 78) = ( 0.5342862 0.1410060 0.2220871), wk = 0.0025974 k( 79) = ( 0.5400006 0.1279719 0.2220871), wk = 0.0025974 k( 80) = ( 0.5457150 0.1149379 0.2220871), wk = 0.0025974 k( 81) = ( 0.5514294 0.1019039 0.2220871), wk = 0.0025974 k( 82) = ( 0.5571438 0.0888699 0.2220871), wk = 0.0025974 k( 83) = ( 0.5628581 0.0758359 0.2220871), wk = 0.0025974 k( 84) = ( 0.5685725 0.0628018 0.2220871), wk = 0.0025974 k( 85) = ( 0.5742869 0.0497678 0.2220871), wk = 0.0025974 k( 86) = ( 0.5800013 0.0367338 0.2220871), wk = 0.0025974 k( 87) = ( 0.5857156 0.0236998 0.2220871), wk = 0.0025974 k( 88) = ( 0.5914300 0.0106658 0.2220871), wk = 0.0025974 k( 89) = ( 0.5971444 -0.0023683 0.2220871), wk = 0.0025974 k( 90) = ( 0.6028588 -0.0154023 0.2220871), wk = 0.0025974 k( 91) = ( 0.6085731 -0.0284363 0.2220871), wk = 0.0025974 k( 92) = ( 0.6142875 -0.0414703 0.2220871), wk = 0.0025974 k( 93) = ( 0.6200019 -0.0545043 0.2220871), wk = 0.0025974 k( 94) = ( 0.6257163 -0.0675383 0.2220871), wk = 0.0025974 k( 95) = ( 0.6314306 -0.0805724 0.2220871), wk = 0.0025974 k( 96) = ( 0.6371450 -0.0936064 0.2220871), wk = 0.0025974 k( 97) = ( 0.6428594 -0.1066404 0.2220871), wk = 0.0025974 k( 98) = ( 0.6485738 -0.1196744 0.2220871), wk = 0.0025974 k( 99) = ( 0.6542881 -0.1327084 0.2220871), wk = 0.0025974 k( 100) = ( 0.6600025 -0.1457425 0.2220871), wk = 0.0025974 k( 101) = ( 0.6657169 -0.1587765 0.2220871), wk = 0.0025974 k( 102) = ( 0.6714313 -0.1718105 0.2220871), wk = 0.0025974 k( 103) = ( 0.6771457 -0.1848445 0.2220871), wk = 0.0025974 k( 104) = ( 0.6828600 -0.1978785 0.2220871), wk = 0.0025974 k( 105) = ( 0.6885744 -0.2109126 0.2220871), wk = 0.0025974 k( 106) = ( 0.6942888 -0.2239466 0.2220871), wk = 0.0025974 k( 107) = ( 0.7000032 -0.2369806 0.2220871), wk = 0.0025974 k( 108) = ( 0.7057175 -0.2500146 0.2220871), wk = 0.0025974 k( 109) = ( 0.7114319 -0.2630486 0.2220871), wk = 0.0025974 k( 110) = ( 0.7171463 -0.2760826 0.2220871), wk = 0.0025974 k( 111) = ( 0.2828537 -0.6451659 0.3789429), wk = 0.0025974 k( 112) = ( 0.2770812 -0.6319993 0.3789429), wk = 0.0025974 k( 113) = ( 0.2713087 -0.6188326 0.3789429), wk = 0.0025974 k( 114) = ( 0.2655362 -0.6056660 0.3789429), wk = 0.0025974 k( 115) = ( 0.2597636 -0.5924993 0.3789429), wk = 0.0025974 k( 116) = ( 0.2539911 -0.5793327 0.3789429), wk = 0.0025974 k( 117) = ( 0.2482186 -0.5661660 0.3789429), wk = 0.0025974 k( 118) = ( 0.2424460 -0.5529994 0.3789429), wk = 0.0025974 k( 119) = ( 0.2366735 -0.5398327 0.3789429), wk = 0.0025974 k( 120) = ( 0.2309010 -0.5266661 0.3789429), wk = 0.0025974 k( 121) = ( 0.2251285 -0.5134994 0.3789429), wk = 0.0025974 k( 122) = ( 0.2193559 -0.5003328 0.3789429), wk = 0.0025974 k( 123) = ( 0.2135834 -0.4871661 0.3789429), wk = 0.0025974 k( 124) = ( 0.2078109 -0.4739995 0.3789429), wk = 0.0025974 k( 125) = ( 0.2020384 -0.4608328 0.3789429), wk = 0.0025974 k( 126) = ( 0.1962658 -0.4476662 0.3789429), wk = 0.0025974 k( 127) = ( 0.1904933 -0.4344995 0.3789429), wk = 0.0025974 k( 128) = ( 0.1847208 -0.4213329 0.3789429), wk = 0.0025974 k( 129) = ( 0.1789483 -0.4081662 0.3789429), wk = 0.0025974 k( 130) = ( 0.1731757 -0.3949996 0.3789429), wk = 0.0025974 k( 131) = ( 0.1674032 -0.3818329 0.3789429), wk = 0.0025974 k( 132) = ( 0.1616307 -0.3686663 0.3789429), wk = 0.0025974 k( 133) = ( 0.1558582 -0.3554996 0.3789429), wk = 0.0025974 k( 134) = ( 0.1500856 -0.3423330 0.3789429), wk = 0.0025974 k( 135) = ( 0.1443131 -0.3291663 0.3789429), wk = 0.0025974 k( 136) = ( 0.1385406 -0.3159996 0.3789429), wk = 0.0025974 k( 137) = ( 0.1327681 -0.3028330 0.3789429), wk = 0.0025974 k( 138) = ( 0.1269956 -0.2896663 0.3789429), wk = 0.0025974 k( 139) = ( 0.1212230 -0.2764997 0.3789429), wk = 0.0025974 k( 140) = ( 0.1154505 -0.2633330 0.3789429), wk = 0.0025974 k( 141) = ( 0.1096780 -0.2501664 0.3789429), wk = 0.0025974 k( 142) = ( 0.1039054 -0.2369997 0.3789429), wk = 0.0025974 k( 143) = ( 0.0981329 -0.2238331 0.3789429), wk = 0.0025974 k( 144) = ( 0.0923604 -0.2106664 0.3789429), wk = 0.0025974 k( 145) = ( 0.0865879 -0.1974998 0.3789429), wk = 0.0025974 k( 146) = ( 0.0808153 -0.1843331 0.3789429), wk = 0.0025974 k( 147) = ( 0.0750428 -0.1711665 0.3789429), wk = 0.0025974 k( 148) = ( 0.0692703 -0.1579998 0.3789429), wk = 0.0025974 k( 149) = ( 0.0634978 -0.1448332 0.3789429), wk = 0.0025974 k( 150) = ( 0.0577252 -0.1316665 0.3789429), wk = 0.0025974 k( 151) = ( 0.0519527 -0.1184999 0.3789429), wk = 0.0025974 k( 152) = ( 0.0461802 -0.1053332 0.3789429), wk = 0.0025974 k( 153) = ( 0.0404077 -0.0921666 0.3789429), wk = 0.0025974 k( 154) = ( 0.0346352 -0.0789999 0.3789429), wk = 0.0025974 k( 155) = ( 0.0288626 -0.0658332 0.3789429), wk = 0.0025974 k( 156) = ( 0.0230901 -0.0526666 0.3789429), wk = 0.0025974 k( 157) = ( 0.0173176 -0.0394999 0.3789429), wk = 0.0025974 k( 158) = ( 0.0115450 -0.0263333 0.3789429), wk = 0.0025974 k( 159) = ( 0.0057725 -0.0131666 0.3789429), wk = 0.0025974 k( 160) = ( 0.0000000 0.0000000 0.3789429), wk = 0.0025974 k( 161) = ( 0.0000000 0.0000000 0.3789429), wk = 0.0025974 k( 162) = ( 0.0129871 0.0056938 0.3789429), wk = 0.0025974 k( 163) = ( 0.0259742 0.0113876 0.3789429), wk = 0.0025974 k( 164) = ( 0.0389613 0.0170814 0.3789429), wk = 0.0025974 k( 165) = ( 0.0519484 0.0227752 0.3789429), wk = 0.0025974 k( 166) = ( 0.0649355 0.0284690 0.3789429), wk = 0.0025974 k( 167) = ( 0.0779226 0.0341628 0.3789429), wk = 0.0025974 k( 168) = ( 0.0909097 0.0398566 0.3789429), wk = 0.0025974 k( 169) = ( 0.1038968 0.0455504 0.3789429), wk = 0.0025974 k( 170) = ( 0.1168839 0.0512442 0.3789429), wk = 0.0025974 k( 171) = ( 0.1298710 0.0569380 0.3789429), wk = 0.0025974 k( 172) = ( 0.1428581 0.0626319 0.3789429), wk = 0.0025974 k( 173) = ( 0.1558452 0.0683257 0.3789429), wk = 0.0025974 k( 174) = ( 0.1688323 0.0740195 0.3789429), wk = 0.0025974 k( 175) = ( 0.1818194 0.0797133 0.3789429), wk = 0.0025974 k( 176) = ( 0.1948065 0.0854071 0.3789429), wk = 0.0025974 k( 177) = ( 0.2077936 0.0911009 0.3789429), wk = 0.0025974 k( 178) = ( 0.2207807 0.0967947 0.3789429), wk = 0.0025974 k( 179) = ( 0.2337677 0.1024885 0.3789429), wk = 0.0025974 k( 180) = ( 0.2467548 0.1081823 0.3789429), wk = 0.0025974 k( 181) = ( 0.2597419 0.1138761 0.3789429), wk = 0.0025974 k( 182) = ( 0.2727290 0.1195699 0.3789429), wk = 0.0025974 k( 183) = ( 0.2857161 0.1252637 0.3789429), wk = 0.0025974 k( 184) = ( 0.2987032 0.1309575 0.3789429), wk = 0.0025974 k( 185) = ( 0.3116903 0.1366513 0.3789429), wk = 0.0025974 k( 186) = ( 0.3246774 0.1423451 0.3789429), wk = 0.0025974 k( 187) = ( 0.3376645 0.1480389 0.3789429), wk = 0.0025974 k( 188) = ( 0.3506516 0.1537327 0.3789429), wk = 0.0025974 k( 189) = ( 0.3636387 0.1594265 0.3789429), wk = 0.0025974 k( 190) = ( 0.3766258 0.1651203 0.3789429), wk = 0.0025974 k( 191) = ( 0.3896129 0.1708141 0.3789429), wk = 0.0025974 k( 192) = ( 0.4026000 0.1765079 0.3789429), wk = 0.0025974 k( 193) = ( 0.4155871 0.1822017 0.3789429), wk = 0.0025974 k( 194) = ( 0.4285742 0.1878956 0.3789429), wk = 0.0025974 k( 195) = ( 0.4415613 0.1935894 0.3789429), wk = 0.0025974 k( 196) = ( 0.5000000 0.2192101 -0.1568559), wk = 0.0025974 k( 197) = ( 0.5058229 0.2059284 -0.1568559), wk = 0.0025974 k( 198) = ( 0.5116459 0.1926467 -0.1568559), wk = 0.0025974 k( 199) = ( 0.5174688 0.1793651 -0.1568559), wk = 0.0025974 k( 200) = ( 0.5232918 0.1660834 -0.1568559), wk = 0.0025974 k( 201) = ( 0.5291147 0.1528017 -0.1568559), wk = 0.0025974 k( 202) = ( 0.5349377 0.1395201 -0.1568559), wk = 0.0025974 k( 203) = ( 0.5407606 0.1262384 -0.1568559), wk = 0.0025974 k( 204) = ( 0.5465836 0.1129567 -0.1568559), wk = 0.0025974 k( 205) = ( 0.5524065 0.0996751 -0.1568559), wk = 0.0025974 k( 206) = ( 0.5582295 0.0863934 -0.1568559), wk = 0.0025974 k( 207) = ( 0.5640524 0.0731117 -0.1568559), wk = 0.0025974 k( 208) = ( 0.5698754 0.0598301 -0.1568559), wk = 0.0025974 k( 209) = ( 0.5756983 0.0465484 -0.1568559), wk = 0.0025974 k( 210) = ( 0.5815213 0.0332668 -0.1568559), wk = 0.0025974 k( 211) = ( 0.5873442 0.0199851 -0.1568559), wk = 0.0025974 k( 212) = ( 0.5931672 0.0067034 -0.1568559), wk = 0.0025974 k( 213) = ( 0.5989901 -0.0065782 -0.1568559), wk = 0.0025974 k( 214) = ( 0.6048131 -0.0198599 -0.1568559), wk = 0.0025974 k( 215) = ( 0.6106360 -0.0331416 -0.1568559), wk = 0.0025974 k( 216) = ( 0.6164590 -0.0464232 -0.1568559), wk = 0.0025974 k( 217) = ( 0.6222819 -0.0597049 -0.1568559), wk = 0.0025974 k( 218) = ( 0.6281049 -0.0729866 -0.1568559), wk = 0.0025974 k( 219) = ( 0.6339278 -0.0862682 -0.1568559), wk = 0.0025974 k( 220) = ( 0.6397508 -0.0995499 -0.1568559), wk = 0.0025974 k( 221) = ( 0.6455737 -0.1128316 -0.1568559), wk = 0.0025974 k( 222) = ( 0.6513967 -0.1261132 -0.1568559), wk = 0.0025974 k( 223) = ( 0.6572196 -0.1393949 -0.1568559), wk = 0.0025974 k( 224) = ( 0.6630426 -0.1526765 -0.1568559), wk = 0.0025974 k( 225) = ( 0.6688655 -0.1659582 -0.1568559), wk = 0.0025974 k( 226) = ( 0.6746885 -0.1792399 -0.1568559), wk = 0.0025974 k( 227) = ( 0.6805114 -0.1925215 -0.1568559), wk = 0.0025974 k( 228) = ( 0.6863344 -0.2058032 -0.1568559), wk = 0.0025974 k( 229) = ( 0.6921573 -0.2190849 -0.1568559), wk = 0.0025974 k( 230) = ( 0.6979803 -0.2323665 -0.1568559), wk = 0.0025974 k( 231) = ( 0.3020197 -0.6888820 0.0000000), wk = 0.0025974 k( 232) = ( 0.2962117 -0.6756343 0.0000000), wk = 0.0025974 k( 233) = ( 0.2904036 -0.6623866 0.0000000), wk = 0.0025974 k( 234) = ( 0.2845955 -0.6491389 0.0000000), wk = 0.0025974 k( 235) = ( 0.2787875 -0.6358911 0.0000000), wk = 0.0025974 k( 236) = ( 0.2729794 -0.6226434 0.0000000), wk = 0.0025974 k( 237) = ( 0.2671713 -0.6093957 0.0000000), wk = 0.0025974 k( 238) = ( 0.2613632 -0.5961479 0.0000000), wk = 0.0025974 k( 239) = ( 0.2555552 -0.5829002 0.0000000), wk = 0.0025974 k( 240) = ( 0.2497471 -0.5696525 0.0000000), wk = 0.0025974 k( 241) = ( 0.2439390 -0.5564047 0.0000000), wk = 0.0025974 k( 242) = ( 0.2381310 -0.5431570 0.0000000), wk = 0.0025974 k( 243) = ( 0.2323229 -0.5299093 0.0000000), wk = 0.0025974 k( 244) = ( 0.2265148 -0.5166615 0.0000000), wk = 0.0025974 k( 245) = ( 0.2207067 -0.5034138 0.0000000), wk = 0.0025974 k( 246) = ( 0.2148987 -0.4901661 0.0000000), wk = 0.0025974 k( 247) = ( 0.2090906 -0.4769183 0.0000000), wk = 0.0025974 k( 248) = ( 0.2032825 -0.4636706 0.0000000), wk = 0.0025974 k( 249) = ( 0.1974744 -0.4504229 0.0000000), wk = 0.0025974 k( 250) = ( 0.1916664 -0.4371752 0.0000000), wk = 0.0025974 k( 251) = ( 0.1858583 -0.4239274 0.0000000), wk = 0.0025974 k( 252) = ( 0.1800502 -0.4106797 0.0000000), wk = 0.0025974 k( 253) = ( 0.1742422 -0.3974320 0.0000000), wk = 0.0025974 k( 254) = ( 0.1684341 -0.3841842 0.0000000), wk = 0.0025974 k( 255) = ( 0.1626260 -0.3709365 0.0000000), wk = 0.0025974 k( 256) = ( 0.1568179 -0.3576887 0.0000000), wk = 0.0025974 k( 257) = ( 0.1510099 -0.3444410 0.0000000), wk = 0.0025974 k( 258) = ( 0.1452018 -0.3311933 0.0000000), wk = 0.0025974 k( 259) = ( 0.1393937 -0.3179456 0.0000000), wk = 0.0025974 k( 260) = ( 0.1335857 -0.3046978 0.0000000), wk = 0.0025974 k( 261) = ( 0.1277776 -0.2914501 0.0000000), wk = 0.0025974 k( 262) = ( 0.1219695 -0.2782024 0.0000000), wk = 0.0025974 k( 263) = ( 0.1161614 -0.2649546 0.0000000), wk = 0.0025974 k( 264) = ( 0.1103534 -0.2517069 0.0000000), wk = 0.0025974 k( 265) = ( 0.1045453 -0.2384592 0.0000000), wk = 0.0025974 k( 266) = ( 0.0987372 -0.2252114 0.0000000), wk = 0.0025974 k( 267) = ( 0.0929292 -0.2119637 0.0000000), wk = 0.0025974 k( 268) = ( 0.0871211 -0.1987160 0.0000000), wk = 0.0025974 k( 269) = ( 0.0813130 -0.1854682 0.0000000), wk = 0.0025974 k( 270) = ( 0.0755049 -0.1722205 0.0000000), wk = 0.0025974 k( 271) = ( 0.0696969 -0.1589728 0.0000000), wk = 0.0025974 k( 272) = ( 0.0638888 -0.1457250 0.0000000), wk = 0.0025974 k( 273) = ( 0.0580807 -0.1324773 0.0000000), wk = 0.0025974 k( 274) = ( 0.0522726 -0.1192296 0.0000000), wk = 0.0025974 k( 275) = ( 0.0464646 -0.1059819 0.0000000), wk = 0.0025974 k( 276) = ( 0.0406565 -0.0927341 0.0000000), wk = 0.0025974 k( 277) = ( 0.0348484 -0.0794864 0.0000000), wk = 0.0025974 k( 278) = ( 0.0290404 -0.0662387 0.0000000), wk = 0.0025974 k( 279) = ( 0.0232323 -0.0529909 0.0000000), wk = 0.0025974 k( 280) = ( 0.0174242 -0.0397432 0.0000000), wk = 0.0025974 k( 281) = ( 0.0116161 -0.0264955 0.0000000), wk = 0.0025974 k( 282) = ( 0.0058081 -0.0132477 0.0000000), wk = 0.0025974 k( 283) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025974 k( 284) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025974 k( 285) = ( 0.0104167 -0.0095963 -0.0016339), wk = 0.0025974 k( 286) = ( 0.0208333 -0.0191927 -0.0032678), wk = 0.0025974 k( 287) = ( 0.0312500 -0.0287890 -0.0049017), wk = 0.0025974 k( 288) = ( 0.0416667 -0.0383854 -0.0065357), wk = 0.0025974 k( 289) = ( 0.0520833 -0.0479817 -0.0081696), wk = 0.0025974 k( 290) = ( 0.0625000 -0.0575780 -0.0098035), wk = 0.0025974 k( 291) = ( 0.0729167 -0.0671744 -0.0114374), wk = 0.0025974 k( 292) = ( 0.0833333 -0.0767707 -0.0130713), wk = 0.0025974 k( 293) = ( 0.0937500 -0.0863671 -0.0147052), wk = 0.0025974 k( 294) = ( 0.1041667 -0.0959634 -0.0163392), wk = 0.0025974 k( 295) = ( 0.1145833 -0.1055597 -0.0179731), wk = 0.0025974 k( 296) = ( 0.1250000 -0.1151561 -0.0196070), wk = 0.0025974 k( 297) = ( 0.1354167 -0.1247524 -0.0212409), wk = 0.0025974 k( 298) = ( 0.1458333 -0.1343487 -0.0228748), wk = 0.0025974 k( 299) = ( 0.1562500 -0.1439451 -0.0245087), wk = 0.0025974 k( 300) = ( 0.1666667 -0.1535414 -0.0261426), wk = 0.0025974 k( 301) = ( 0.1770833 -0.1631378 -0.0277766), wk = 0.0025974 k( 302) = ( 0.1875000 -0.1727341 -0.0294105), wk = 0.0025974 k( 303) = ( 0.1979167 -0.1823305 -0.0310444), wk = 0.0025974 k( 304) = ( 0.2083333 -0.1919268 -0.0326783), wk = 0.0025974 k( 305) = ( 0.2187500 -0.2015231 -0.0343122), wk = 0.0025974 k( 306) = ( 0.2291667 -0.2111195 -0.0359461), wk = 0.0025974 k( 307) = ( 0.2395833 -0.2207158 -0.0375800), wk = 0.0025974 k( 308) = ( 0.2500000 -0.2303121 -0.0392140), wk = 0.0025974 k( 309) = ( 0.2604167 -0.2399085 -0.0408479), wk = 0.0025974 k( 310) = ( 0.2708333 -0.2495048 -0.0424818), wk = 0.0025974 k( 311) = ( 0.2812500 -0.2591012 -0.0441157), wk = 0.0025974 k( 312) = ( 0.2916667 -0.2686975 -0.0457496), wk = 0.0025974 k( 313) = ( 0.3020833 -0.2782938 -0.0473835), wk = 0.0025974 k( 314) = ( 0.3125000 -0.2878902 -0.0490175), wk = 0.0025974 k( 315) = ( 0.3229167 -0.2974865 -0.0506514), wk = 0.0025974 k( 316) = ( 0.3333333 -0.3070829 -0.0522853), wk = 0.0025974 k( 317) = ( 0.3437500 -0.3166792 -0.0539192), wk = 0.0025974 k( 318) = ( 0.3541667 -0.3262755 -0.0555531), wk = 0.0025974 k( 319) = ( 0.3645833 -0.3358719 -0.0571870), wk = 0.0025974 k( 320) = ( 0.3750000 -0.3454682 -0.0588209), wk = 0.0025974 k( 321) = ( 0.3854167 -0.3550646 -0.0604549), wk = 0.0025974 k( 322) = ( 0.3958333 -0.3646609 -0.0620888), wk = 0.0025974 k( 323) = ( 0.4062500 -0.3742572 -0.0637227), wk = 0.0025974 k( 324) = ( 0.4166667 -0.3838536 -0.0653566), wk = 0.0025974 k( 325) = ( 0.4270833 -0.3934499 -0.0669905), wk = 0.0025974 k( 326) = ( 0.4375000 -0.4030463 -0.0686244), wk = 0.0025974 k( 327) = ( 0.4479167 -0.4126426 -0.0702584), wk = 0.0025974 k( 328) = ( 0.4583333 -0.4222389 -0.0718923), wk = 0.0025974 k( 329) = ( 0.4687500 -0.4318353 -0.0735262), wk = 0.0025974 k( 330) = ( 0.4791667 -0.4414316 -0.0751601), wk = 0.0025974 k( 331) = ( 0.4895833 -0.4510280 -0.0767940), wk = 0.0025974 k( 332) = ( 0.5000000 -0.4606243 -0.0784279), wk = 0.0025974 k( 333) = ( 0.5000000 -0.4606243 0.3005150), wk = 0.0025974 k( 334) = ( 0.4903846 -0.4517661 0.2947359), wk = 0.0025974 k( 335) = ( 0.4807692 -0.4429080 0.2889567), wk = 0.0025974 k( 336) = ( 0.4711538 -0.4340498 0.2831776), wk = 0.0025974 k( 337) = ( 0.4615385 -0.4251917 0.2773985), wk = 0.0025974 k( 338) = ( 0.4519231 -0.4163335 0.2716193), wk = 0.0025974 k( 339) = ( 0.4423077 -0.4074753 0.2658402), wk = 0.0025974 k( 340) = ( 0.4326923 -0.3986172 0.2600611), wk = 0.0025974 k( 341) = ( 0.4230769 -0.3897590 0.2542819), wk = 0.0025974 k( 342) = ( 0.4134615 -0.3809009 0.2485028), wk = 0.0025974 k( 343) = ( 0.4038462 -0.3720427 0.2427237), wk = 0.0025974 k( 344) = ( 0.3942308 -0.3631845 0.2369445), wk = 0.0025974 k( 345) = ( 0.3846154 -0.3543264 0.2311654), wk = 0.0025974 k( 346) = ( 0.3750000 -0.3454682 0.2253863), wk = 0.0025974 k( 347) = ( 0.3653846 -0.3366101 0.2196071), wk = 0.0025974 k( 348) = ( 0.3557692 -0.3277519 0.2138280), wk = 0.0025974 k( 349) = ( 0.3461538 -0.3188937 0.2080489), wk = 0.0025974 k( 350) = ( 0.3365385 -0.3100356 0.2022697), wk = 0.0025974 k( 351) = ( 0.3269231 -0.3011774 0.1964906), wk = 0.0025974 k( 352) = ( 0.3173077 -0.2923193 0.1907114), wk = 0.0025974 k( 353) = ( 0.3076923 -0.2834611 0.1849323), wk = 0.0025974 k( 354) = ( 0.2980769 -0.2746029 0.1791532), wk = 0.0025974 k( 355) = ( 0.2884615 -0.2657448 0.1733740), wk = 0.0025974 k( 356) = ( 0.2788462 -0.2568866 0.1675949), wk = 0.0025974 k( 357) = ( 0.2692308 -0.2480285 0.1618158), wk = 0.0025974 k( 358) = ( 0.2596154 -0.2391703 0.1560366), wk = 0.0025974 k( 359) = ( 0.2500000 -0.2303121 0.1502575), wk = 0.0025974 k( 360) = ( 0.2403846 -0.2214540 0.1444784), wk = 0.0025974 k( 361) = ( 0.2307692 -0.2125958 0.1386992), wk = 0.0025974 k( 362) = ( 0.2211539 -0.2037377 0.1329201), wk = 0.0025974 k( 363) = ( 0.2115385 -0.1948795 0.1271410), wk = 0.0025974 k( 364) = ( 0.2019231 -0.1860214 0.1213618), wk = 0.0025974 k( 365) = ( 0.1923077 -0.1771632 0.1155827), wk = 0.0025974 k( 366) = ( 0.1826923 -0.1683050 0.1098036), wk = 0.0025974 k( 367) = ( 0.1730769 -0.1594469 0.1040244), wk = 0.0025974 k( 368) = ( 0.1634615 -0.1505887 0.0982453), wk = 0.0025974 k( 369) = ( 0.1538461 -0.1417305 0.0924662), wk = 0.0025974 k( 370) = ( 0.1442308 -0.1328724 0.0866870), wk = 0.0025974 k( 371) = ( 0.1346154 -0.1240142 0.0809079), wk = 0.0025974 k( 372) = ( 0.1250000 -0.1151561 0.0751288), wk = 0.0025974 k( 373) = ( 0.1153846 -0.1062979 0.0693496), wk = 0.0025974 k( 374) = ( 0.1057692 -0.0974398 0.0635705), wk = 0.0025974 k( 375) = ( 0.0961538 -0.0885816 0.0577913), wk = 0.0025974 k( 376) = ( 0.0865385 -0.0797234 0.0520122), wk = 0.0025974 k( 377) = ( 0.0769231 -0.0708653 0.0462331), wk = 0.0025974 k( 378) = ( 0.0673077 -0.0620071 0.0404539), wk = 0.0025974 k( 379) = ( 0.0576923 -0.0531490 0.0346748), wk = 0.0025974 k( 380) = ( 0.0480769 -0.0442908 0.0288957), wk = 0.0025974 k( 381) = ( 0.0384615 -0.0354326 0.0231165), wk = 0.0025974 k( 382) = ( 0.0288462 -0.0265745 0.0173374), wk = 0.0025974 k( 383) = ( 0.0192308 -0.0177163 0.0115583), wk = 0.0025974 k( 384) = ( 0.0096154 -0.0088582 0.0057791), wk = 0.0025974 k( 385) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025974 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025974 k( 2) = ( 0.0125000 0.0125000 0.0000000), wk = 0.0025974 k( 3) = ( 0.0250000 0.0250000 0.0000000), wk = 0.0025974 k( 4) = ( 0.0375000 0.0375000 0.0000000), wk = 0.0025974 k( 5) = ( 0.0500000 0.0500000 0.0000000), wk = 0.0025974 k( 6) = ( 0.0625000 0.0625000 0.0000000), wk = 0.0025974 k( 7) = ( 0.0750000 0.0750000 0.0000000), wk = 0.0025974 k( 8) = ( 0.0875000 0.0875000 0.0000000), wk = 0.0025974 k( 9) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0025974 k( 10) = ( 0.1125000 0.1125000 0.0000000), wk = 0.0025974 k( 11) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0025974 k( 12) = ( 0.1375000 0.1375000 -0.0000000), wk = 0.0025974 k( 13) = ( 0.1500000 0.1500000 0.0000000), wk = 0.0025974 k( 14) = ( 0.1625000 0.1625000 0.0000000), wk = 0.0025974 k( 15) = ( 0.1750000 0.1750000 0.0000000), wk = 0.0025974 k( 16) = ( 0.1875000 0.1875000 0.0000000), wk = 0.0025974 k( 17) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0025974 k( 18) = ( 0.2125000 0.2125000 0.0000000), wk = 0.0025974 k( 19) = ( 0.2250000 0.2250000 0.0000000), wk = 0.0025974 k( 20) = ( 0.2375000 0.2375000 0.0000000), wk = 0.0025974 k( 21) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0025974 k( 22) = ( 0.2625000 0.2625000 0.0000000), wk = 0.0025974 k( 23) = ( 0.2750000 0.2750000 -0.0000000), wk = 0.0025974 k( 24) = ( 0.2875000 0.2875000 0.0000000), wk = 0.0025974 k( 25) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0025974 k( 26) = ( 0.3125000 0.3125000 0.0000000), wk = 0.0025974 k( 27) = ( 0.3250000 0.3250000 0.0000000), wk = 0.0025974 k( 28) = ( 0.3375000 0.3375000 0.0000000), wk = 0.0025974 k( 29) = ( 0.3500000 0.3500000 0.0000000), wk = 0.0025974 k( 30) = ( 0.3625000 0.3625000 -0.0000000), wk = 0.0025974 k( 31) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0025974 k( 32) = ( 0.3875000 0.3875000 0.0000000), wk = 0.0025974 k( 33) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0025974 k( 34) = ( 0.4125000 0.4125000 -0.0000000), wk = 0.0025974 k( 35) = ( 0.4250000 0.4250000 0.0000000), wk = 0.0025974 k( 36) = ( 0.4375000 0.4375000 0.0000000), wk = 0.0025974 k( 37) = ( 0.4500000 0.4500000 0.0000000), wk = 0.0025974 k( 38) = ( 0.4625000 0.4625000 0.0000000), wk = 0.0025974 k( 39) = ( 0.4750000 0.4750000 0.0000000), wk = 0.0025974 k( 40) = ( 0.4875000 0.4875000 0.0000000), wk = 0.0025974 k( 41) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0025974 k( 42) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0025974 k( 43) = ( 0.5036524 0.5036524 0.0198265), wk = 0.0025974 k( 44) = ( 0.5073048 0.5073048 0.0396531), wk = 0.0025974 k( 45) = ( 0.5109573 0.5109573 0.0594796), wk = 0.0025974 k( 46) = ( 0.5146097 0.5146097 0.0793061), wk = 0.0025974 k( 47) = ( 0.5182621 0.5182621 0.0991327), wk = 0.0025974 k( 48) = ( 0.5219145 0.5219145 0.1189592), wk = 0.0025974 k( 49) = ( 0.5255669 0.5255669 0.1387857), wk = 0.0025974 k( 50) = ( 0.5292193 0.5292193 0.1586123), wk = 0.0025974 k( 51) = ( 0.5328718 0.5328718 0.1784388), wk = 0.0025974 k( 52) = ( 0.5365242 0.5365242 0.1982653), wk = 0.0025974 k( 53) = ( 0.5401766 0.5401766 0.2180919), wk = 0.0025974 k( 54) = ( 0.5438290 0.5438290 0.2379184), wk = 0.0025974 k( 55) = ( 0.5474814 0.5474814 0.2577449), wk = 0.0025974 k( 56) = ( 0.5511339 0.5511339 0.2775714), wk = 0.0025974 k( 57) = ( 0.5547863 0.5547863 0.2973980), wk = 0.0025974 k( 58) = ( 0.5584387 0.5584387 0.3172245), wk = 0.0025974 k( 59) = ( 0.5584387 0.5584387 0.3172245), wk = 0.0025974 k( 60) = ( 0.5535688 0.5535688 0.3324558), wk = 0.0025974 k( 61) = ( 0.5486989 0.5486989 0.3476871), wk = 0.0025974 k( 62) = ( 0.5438290 0.5438290 0.3629184), wk = 0.0025974 k( 63) = ( 0.5389591 0.5389591 0.3781497), wk = 0.0025974 k( 64) = ( 0.5340892 0.5340892 0.3933810), wk = 0.0025974 k( 65) = ( 0.5292193 0.5292193 0.4086123), wk = 0.0025974 k( 66) = ( 0.5243494 0.5243494 0.4238436), wk = 0.0025974 k( 67) = ( 0.5194796 0.5194796 0.4390748), wk = 0.0025974 k( 68) = ( 0.5146097 0.5146097 0.4543061), wk = 0.0025974 k( 69) = ( 0.5097398 0.5097398 0.4695374), wk = 0.0025974 k( 70) = ( 0.5048699 0.5048699 0.4847687), wk = 0.0025974 k( 71) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025974 k( 72) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025974 k( 73) = ( 0.5057144 0.4942856 0.5000000), wk = 0.0025974 k( 74) = ( 0.5114287 0.4885713 0.5000000), wk = 0.0025974 k( 75) = ( 0.5171431 0.4828569 0.5000000), wk = 0.0025974 k( 76) = ( 0.5228575 0.4771425 0.5000000), wk = 0.0025974 k( 77) = ( 0.5285719 0.4714281 0.5000000), wk = 0.0025974 k( 78) = ( 0.5342862 0.4657138 0.5000000), wk = 0.0025974 k( 79) = ( 0.5400006 0.4599994 0.5000000), wk = 0.0025974 k( 80) = ( 0.5457150 0.4542850 0.5000000), wk = 0.0025974 k( 81) = ( 0.5514294 0.4485706 0.5000000), wk = 0.0025974 k( 82) = ( 0.5571438 0.4428562 0.5000000), wk = 0.0025974 k( 83) = ( 0.5628581 0.4371419 0.5000000), wk = 0.0025974 k( 84) = ( 0.5685725 0.4314275 0.5000000), wk = 0.0025974 k( 85) = ( 0.5742869 0.4257131 0.5000000), wk = 0.0025974 k( 86) = ( 0.5800013 0.4199987 0.5000000), wk = 0.0025974 k( 87) = ( 0.5857156 0.4142844 0.5000000), wk = 0.0025974 k( 88) = ( 0.5914300 0.4085700 0.5000000), wk = 0.0025974 k( 89) = ( 0.5971444 0.4028556 0.5000000), wk = 0.0025974 k( 90) = ( 0.6028588 0.3971412 0.5000000), wk = 0.0025974 k( 91) = ( 0.6085731 0.3914269 0.5000000), wk = 0.0025974 k( 92) = ( 0.6142875 0.3857125 0.5000000), wk = 0.0025974 k( 93) = ( 0.6200019 0.3799981 0.5000000), wk = 0.0025974 k( 94) = ( 0.6257163 0.3742837 0.5000000), wk = 0.0025974 k( 95) = ( 0.6314306 0.3685694 0.5000000), wk = 0.0025974 k( 96) = ( 0.6371450 0.3628550 0.5000000), wk = 0.0025974 k( 97) = ( 0.6428594 0.3571406 0.5000000), wk = 0.0025974 k( 98) = ( 0.6485738 0.3514262 0.5000000), wk = 0.0025974 k( 99) = ( 0.6542881 0.3457119 0.5000000), wk = 0.0025974 k( 100) = ( 0.6600025 0.3399975 0.5000000), wk = 0.0025974 k( 101) = ( 0.6657169 0.3342831 0.5000000), wk = 0.0025974 k( 102) = ( 0.6714313 0.3285687 0.5000000), wk = 0.0025974 k( 103) = ( 0.6771457 0.3228544 0.5000000), wk = 0.0025974 k( 104) = ( 0.6828600 0.3171400 0.5000000), wk = 0.0025974 k( 105) = ( 0.6885744 0.3114256 0.5000000), wk = 0.0025974 k( 106) = ( 0.6942888 0.3057112 0.5000000), wk = 0.0025974 k( 107) = ( 0.7000032 0.2999968 0.5000000), wk = 0.0025974 k( 108) = ( 0.7057175 0.2942825 0.5000000), wk = 0.0025974 k( 109) = ( 0.7114319 0.2885681 0.5000000), wk = 0.0025974 k( 110) = ( 0.7171463 0.2828537 0.5000000), wk = 0.0025974 k( 111) = ( 0.2828537 -0.2828537 0.5000000), wk = 0.0025974 k( 112) = ( 0.2770812 -0.2770812 0.5000000), wk = 0.0025974 k( 113) = ( 0.2713087 -0.2713087 0.5000000), wk = 0.0025974 k( 114) = ( 0.2655362 -0.2655362 0.5000000), wk = 0.0025974 k( 115) = ( 0.2597636 -0.2597636 0.5000000), wk = 0.0025974 k( 116) = ( 0.2539911 -0.2539911 0.5000000), wk = 0.0025974 k( 117) = ( 0.2482186 -0.2482186 0.5000000), wk = 0.0025974 k( 118) = ( 0.2424460 -0.2424461 0.5000000), wk = 0.0025974 k( 119) = ( 0.2366735 -0.2366735 0.5000000), wk = 0.0025974 k( 120) = ( 0.2309010 -0.2309010 0.5000000), wk = 0.0025974 k( 121) = ( 0.2251285 -0.2251285 0.5000000), wk = 0.0025974 k( 122) = ( 0.2193559 -0.2193560 0.5000000), wk = 0.0025974 k( 123) = ( 0.2135834 -0.2135834 0.5000000), wk = 0.0025974 k( 124) = ( 0.2078109 -0.2078109 0.5000000), wk = 0.0025974 k( 125) = ( 0.2020384 -0.2020384 0.5000000), wk = 0.0025974 k( 126) = ( 0.1962658 -0.1962659 0.5000000), wk = 0.0025974 k( 127) = ( 0.1904933 -0.1904933 0.5000000), wk = 0.0025974 k( 128) = ( 0.1847208 -0.1847208 0.5000000), wk = 0.0025974 k( 129) = ( 0.1789483 -0.1789483 0.5000000), wk = 0.0025974 k( 130) = ( 0.1731757 -0.1731757 0.5000000), wk = 0.0025974 k( 131) = ( 0.1674032 -0.1674032 0.5000000), wk = 0.0025974 k( 132) = ( 0.1616307 -0.1616307 0.5000000), wk = 0.0025974 k( 133) = ( 0.1558582 -0.1558582 0.5000000), wk = 0.0025974 k( 134) = ( 0.1500856 -0.1500856 0.5000000), wk = 0.0025974 k( 135) = ( 0.1443131 -0.1443131 0.5000000), wk = 0.0025974 k( 136) = ( 0.1385406 -0.1385406 0.5000000), wk = 0.0025974 k( 137) = ( 0.1327681 -0.1327681 0.5000000), wk = 0.0025974 k( 138) = ( 0.1269956 -0.1269955 0.5000000), wk = 0.0025974 k( 139) = ( 0.1212230 -0.1212230 0.5000000), wk = 0.0025974 k( 140) = ( 0.1154505 -0.1154505 0.5000000), wk = 0.0025974 k( 141) = ( 0.1096780 -0.1096780 0.5000000), wk = 0.0025974 k( 142) = ( 0.1039054 -0.1039055 0.5000000), wk = 0.0025974 k( 143) = ( 0.0981329 -0.0981329 0.5000000), wk = 0.0025974 k( 144) = ( 0.0923604 -0.0923604 0.5000000), wk = 0.0025974 k( 145) = ( 0.0865879 -0.0865879 0.5000000), wk = 0.0025974 k( 146) = ( 0.0808153 -0.0808154 0.5000000), wk = 0.0025974 k( 147) = ( 0.0750428 -0.0750428 0.5000000), wk = 0.0025974 k( 148) = ( 0.0692703 -0.0692703 0.5000000), wk = 0.0025974 k( 149) = ( 0.0634978 -0.0634978 0.5000000), wk = 0.0025974 k( 150) = ( 0.0577252 -0.0577252 0.5000000), wk = 0.0025974 k( 151) = ( 0.0519527 -0.0519527 0.5000000), wk = 0.0025974 k( 152) = ( 0.0461802 -0.0461802 0.5000000), wk = 0.0025974 k( 153) = ( 0.0404077 -0.0404077 0.5000000), wk = 0.0025974 k( 154) = ( 0.0346352 -0.0346352 0.5000000), wk = 0.0025974 k( 155) = ( 0.0288626 -0.0288626 0.5000000), wk = 0.0025974 k( 156) = ( 0.0230901 -0.0230901 0.5000000), wk = 0.0025974 k( 157) = ( 0.0173176 -0.0173176 0.5000000), wk = 0.0025974 k( 158) = ( 0.0115450 -0.0115450 0.5000000), wk = 0.0025974 k( 159) = ( 0.0057725 -0.0057725 0.5000000), wk = 0.0025974 k( 160) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025974 k( 161) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025974 k( 162) = ( 0.0129871 0.0129871 0.5053758), wk = 0.0025974 k( 163) = ( 0.0259742 0.0259742 0.5107515), wk = 0.0025974 k( 164) = ( 0.0389613 0.0389613 0.5161273), wk = 0.0025974 k( 165) = ( 0.0519484 0.0519484 0.5215030), wk = 0.0025974 k( 166) = ( 0.0649355 0.0649355 0.5268788), wk = 0.0025974 k( 167) = ( 0.0779226 0.0779226 0.5322545), wk = 0.0025974 k( 168) = ( 0.0909097 0.0909097 0.5376302), wk = 0.0025974 k( 169) = ( 0.1038968 0.1038968 0.5430060), wk = 0.0025974 k( 170) = ( 0.1168839 0.1168839 0.5483817), wk = 0.0025974 k( 171) = ( 0.1298710 0.1298710 0.5537575), wk = 0.0025974 k( 172) = ( 0.1428581 0.1428581 0.5591332), wk = 0.0025974 k( 173) = ( 0.1558452 0.1558452 0.5645090), wk = 0.0025974 k( 174) = ( 0.1688323 0.1688323 0.5698847), wk = 0.0025974 k( 175) = ( 0.1818194 0.1818194 0.5752605), wk = 0.0025974 k( 176) = ( 0.1948065 0.1948065 0.5806362), wk = 0.0025974 k( 177) = ( 0.2077936 0.2077936 0.5860120), wk = 0.0025974 k( 178) = ( 0.2207807 0.2207807 0.5913877), wk = 0.0025974 k( 179) = ( 0.2337677 0.2337677 0.5967635), wk = 0.0025974 k( 180) = ( 0.2467548 0.2467549 0.6021392), wk = 0.0025974 k( 181) = ( 0.2597419 0.2597419 0.6075150), wk = 0.0025974 k( 182) = ( 0.2727290 0.2727291 0.6128907), wk = 0.0025974 k( 183) = ( 0.2857161 0.2857161 0.6182665), wk = 0.0025974 k( 184) = ( 0.2987032 0.2987032 0.6236422), wk = 0.0025974 k( 185) = ( 0.3116903 0.3116903 0.6290180), wk = 0.0025974 k( 186) = ( 0.3246774 0.3246774 0.6343937), wk = 0.0025974 k( 187) = ( 0.3376645 0.3376645 0.6397695), wk = 0.0025974 k( 188) = ( 0.3506516 0.3506516 0.6451452), wk = 0.0025974 k( 189) = ( 0.3636387 0.3636387 0.6505210), wk = 0.0025974 k( 190) = ( 0.3766258 0.3766258 0.6558967), wk = 0.0025974 k( 191) = ( 0.3896129 0.3896129 0.6612725), wk = 0.0025974 k( 192) = ( 0.4026000 0.4026000 0.6666482), wk = 0.0025974 k( 193) = ( 0.4155871 0.4155871 0.6720240), wk = 0.0025974 k( 194) = ( 0.4285742 0.4285742 0.6773997), wk = 0.0025974 k( 195) = ( 0.4415613 0.4415613 0.6827755), wk = 0.0025974 k( 196) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0025974 k( 197) = ( 0.5058229 0.4941771 0.0000000), wk = 0.0025974 k( 198) = ( 0.5116459 0.4883541 0.0000000), wk = 0.0025974 k( 199) = ( 0.5174688 0.4825312 0.0000000), wk = 0.0025974 k( 200) = ( 0.5232918 0.4767082 -0.0000000), wk = 0.0025974 k( 201) = ( 0.5291147 0.4708853 0.0000000), wk = 0.0025974 k( 202) = ( 0.5349377 0.4650623 0.0000000), wk = 0.0025974 k( 203) = ( 0.5407606 0.4592394 0.0000000), wk = 0.0025974 k( 204) = ( 0.5465836 0.4534164 0.0000000), wk = 0.0025974 k( 205) = ( 0.5524065 0.4475935 0.0000000), wk = 0.0025974 k( 206) = ( 0.5582295 0.4417705 0.0000000), wk = 0.0025974 k( 207) = ( 0.5640524 0.4359476 0.0000000), wk = 0.0025974 k( 208) = ( 0.5698754 0.4301246 0.0000000), wk = 0.0025974 k( 209) = ( 0.5756983 0.4243017 0.0000000), wk = 0.0025974 k( 210) = ( 0.5815213 0.4184787 0.0000000), wk = 0.0025974 k( 211) = ( 0.5873442 0.4126558 0.0000000), wk = 0.0025974 k( 212) = ( 0.5931672 0.4068328 0.0000000), wk = 0.0025974 k( 213) = ( 0.5989901 0.4010099 0.0000000), wk = 0.0025974 k( 214) = ( 0.6048131 0.3951869 0.0000000), wk = 0.0025974 k( 215) = ( 0.6106360 0.3893640 0.0000000), wk = 0.0025974 k( 216) = ( 0.6164590 0.3835410 0.0000000), wk = 0.0025974 k( 217) = ( 0.6222819 0.3777181 0.0000000), wk = 0.0025974 k( 218) = ( 0.6281049 0.3718951 0.0000000), wk = 0.0025974 k( 219) = ( 0.6339278 0.3660722 0.0000000), wk = 0.0025974 k( 220) = ( 0.6397508 0.3602492 0.0000000), wk = 0.0025974 k( 221) = ( 0.6455737 0.3544263 0.0000000), wk = 0.0025974 k( 222) = ( 0.6513967 0.3486033 0.0000000), wk = 0.0025974 k( 223) = ( 0.6572196 0.3427804 0.0000000), wk = 0.0025974 k( 224) = ( 0.6630426 0.3369574 0.0000000), wk = 0.0025974 k( 225) = ( 0.6688655 0.3311345 0.0000000), wk = 0.0025974 k( 226) = ( 0.6746885 0.3253115 0.0000000), wk = 0.0025974 k( 227) = ( 0.6805114 0.3194886 0.0000000), wk = 0.0025974 k( 228) = ( 0.6863344 0.3136656 0.0000000), wk = 0.0025974 k( 229) = ( 0.6921573 0.3078427 0.0000000), wk = 0.0025974 k( 230) = ( 0.6979803 0.3020197 0.0000000), wk = 0.0025974 k( 231) = ( 0.3020197 -0.3020197 0.0000000), wk = 0.0025974 k( 232) = ( 0.2962117 -0.2962117 0.0000000), wk = 0.0025974 k( 233) = ( 0.2904036 -0.2904036 0.0000000), wk = 0.0025974 k( 234) = ( 0.2845955 -0.2845955 -0.0000000), wk = 0.0025974 k( 235) = ( 0.2787875 -0.2787875 0.0000000), wk = 0.0025974 k( 236) = ( 0.2729794 -0.2729794 -0.0000000), wk = 0.0025974 k( 237) = ( 0.2671713 -0.2671713 -0.0000000), wk = 0.0025974 k( 238) = ( 0.2613632 -0.2613632 -0.0000000), wk = 0.0025974 k( 239) = ( 0.2555552 -0.2555552 0.0000000), wk = 0.0025974 k( 240) = ( 0.2497471 -0.2497471 0.0000000), wk = 0.0025974 k( 241) = ( 0.2439390 -0.2439390 0.0000000), wk = 0.0025974 k( 242) = ( 0.2381310 -0.2381309 -0.0000000), wk = 0.0025974 k( 243) = ( 0.2323229 -0.2323229 0.0000000), wk = 0.0025974 k( 244) = ( 0.2265148 -0.2265148 0.0000000), wk = 0.0025974 k( 245) = ( 0.2207067 -0.2207067 0.0000000), wk = 0.0025974 k( 246) = ( 0.2148987 -0.2148987 -0.0000000), wk = 0.0025974 k( 247) = ( 0.2090906 -0.2090906 0.0000000), wk = 0.0025974 k( 248) = ( 0.2032825 -0.2032825 0.0000000), wk = 0.0025974 k( 249) = ( 0.1974744 -0.1974745 -0.0000000), wk = 0.0025974 k( 250) = ( 0.1916664 -0.1916664 0.0000000), wk = 0.0025974 k( 251) = ( 0.1858583 -0.1858583 0.0000000), wk = 0.0025974 k( 252) = ( 0.1800502 -0.1800502 0.0000000), wk = 0.0025974 k( 253) = ( 0.1742422 -0.1742422 -0.0000000), wk = 0.0025974 k( 254) = ( 0.1684341 -0.1684341 0.0000000), wk = 0.0025974 k( 255) = ( 0.1626260 -0.1626260 0.0000000), wk = 0.0025974 k( 256) = ( 0.1568179 -0.1568179 0.0000000), wk = 0.0025974 k( 257) = ( 0.1510099 -0.1510099 0.0000000), wk = 0.0025974 k( 258) = ( 0.1452018 -0.1452018 0.0000000), wk = 0.0025974 k( 259) = ( 0.1393937 -0.1393937 0.0000000), wk = 0.0025974 k( 260) = ( 0.1335857 -0.1335857 0.0000000), wk = 0.0025974 k( 261) = ( 0.1277776 -0.1277776 -0.0000000), wk = 0.0025974 k( 262) = ( 0.1219695 -0.1219695 0.0000000), wk = 0.0025974 k( 263) = ( 0.1161614 -0.1161614 0.0000000), wk = 0.0025974 k( 264) = ( 0.1103534 -0.1103534 0.0000000), wk = 0.0025974 k( 265) = ( 0.1045453 -0.1045453 -0.0000000), wk = 0.0025974 k( 266) = ( 0.0987372 -0.0987372 -0.0000000), wk = 0.0025974 k( 267) = ( 0.0929292 -0.0929292 0.0000000), wk = 0.0025974 k( 268) = ( 0.0871211 -0.0871211 -0.0000000), wk = 0.0025974 k( 269) = ( 0.0813130 -0.0813130 0.0000000), wk = 0.0025974 k( 270) = ( 0.0755049 -0.0755049 0.0000000), wk = 0.0025974 k( 271) = ( 0.0696969 -0.0696969 0.0000000), wk = 0.0025974 k( 272) = ( 0.0638888 -0.0638888 -0.0000000), wk = 0.0025974 k( 273) = ( 0.0580807 -0.0580807 0.0000000), wk = 0.0025974 k( 274) = ( 0.0522726 -0.0522726 -0.0000000), wk = 0.0025974 k( 275) = ( 0.0464646 -0.0464646 -0.0000000), wk = 0.0025974 k( 276) = ( 0.0406565 -0.0406565 0.0000000), wk = 0.0025974 k( 277) = ( 0.0348484 -0.0348484 0.0000000), wk = 0.0025974 k( 278) = ( 0.0290404 -0.0290404 0.0000000), wk = 0.0025974 k( 279) = ( 0.0232323 -0.0232323 -0.0000000), wk = 0.0025974 k( 280) = ( 0.0174242 -0.0174242 0.0000000), wk = 0.0025974 k( 281) = ( 0.0116161 -0.0116161 -0.0000000), wk = 0.0025974 k( 282) = ( 0.0058081 -0.0058081 -0.0000000), wk = 0.0025974 k( 283) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025974 k( 284) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025974 k( 285) = ( 0.0104167 0.0000000 0.0000000), wk = 0.0025974 k( 286) = ( 0.0208333 0.0000000 0.0000000), wk = 0.0025974 k( 287) = ( 0.0312500 0.0000000 0.0000000), wk = 0.0025974 k( 288) = ( 0.0416667 0.0000000 0.0000000), wk = 0.0025974 k( 289) = ( 0.0520833 0.0000000 0.0000000), wk = 0.0025974 k( 290) = ( 0.0625000 0.0000000 0.0000000), wk = 0.0025974 k( 291) = ( 0.0729167 0.0000000 0.0000000), wk = 0.0025974 k( 292) = ( 0.0833333 -0.0000000 0.0000000), wk = 0.0025974 k( 293) = ( 0.0937500 0.0000000 0.0000000), wk = 0.0025974 k( 294) = ( 0.1041667 0.0000000 0.0000000), wk = 0.0025974 k( 295) = ( 0.1145833 0.0000000 0.0000000), wk = 0.0025974 k( 296) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0025974 k( 297) = ( 0.1354167 0.0000000 0.0000000), wk = 0.0025974 k( 298) = ( 0.1458333 0.0000000 0.0000000), wk = 0.0025974 k( 299) = ( 0.1562500 0.0000000 0.0000000), wk = 0.0025974 k( 300) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0025974 k( 301) = ( 0.1770833 0.0000000 -0.0000000), wk = 0.0025974 k( 302) = ( 0.1875000 0.0000000 0.0000000), wk = 0.0025974 k( 303) = ( 0.1979167 0.0000000 0.0000000), wk = 0.0025974 k( 304) = ( 0.2083333 0.0000000 0.0000000), wk = 0.0025974 k( 305) = ( 0.2187500 0.0000000 0.0000000), wk = 0.0025974 k( 306) = ( 0.2291667 0.0000000 -0.0000000), wk = 0.0025974 k( 307) = ( 0.2395833 0.0000000 -0.0000000), wk = 0.0025974 k( 308) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0025974 k( 309) = ( 0.2604167 0.0000000 -0.0000000), wk = 0.0025974 k( 310) = ( 0.2708333 0.0000000 0.0000000), wk = 0.0025974 k( 311) = ( 0.2812500 0.0000000 -0.0000000), wk = 0.0025974 k( 312) = ( 0.2916667 0.0000000 -0.0000000), wk = 0.0025974 k( 313) = ( 0.3020833 0.0000000 0.0000000), wk = 0.0025974 k( 314) = ( 0.3125000 0.0000000 0.0000000), wk = 0.0025974 k( 315) = ( 0.3229167 0.0000000 0.0000000), wk = 0.0025974 k( 316) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0025974 k( 317) = ( 0.3437500 0.0000000 0.0000000), wk = 0.0025974 k( 318) = ( 0.3541667 0.0000000 0.0000000), wk = 0.0025974 k( 319) = ( 0.3645833 0.0000000 0.0000000), wk = 0.0025974 k( 320) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0025974 k( 321) = ( 0.3854167 0.0000000 0.0000000), wk = 0.0025974 k( 322) = ( 0.3958333 0.0000000 0.0000000), wk = 0.0025974 k( 323) = ( 0.4062500 0.0000000 0.0000000), wk = 0.0025974 k( 324) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0025974 k( 325) = ( 0.4270833 0.0000000 0.0000000), wk = 0.0025974 k( 326) = ( 0.4375000 0.0000000 0.0000000), wk = 0.0025974 k( 327) = ( 0.4479167 0.0000000 0.0000000), wk = 0.0025974 k( 328) = ( 0.4583333 0.0000000 0.0000000), wk = 0.0025974 k( 329) = ( 0.4687500 0.0000000 -0.0000000), wk = 0.0025974 k( 330) = ( 0.4791667 0.0000000 0.0000000), wk = 0.0025974 k( 331) = ( 0.4895833 0.0000000 0.0000000), wk = 0.0025974 k( 332) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0025974 k( 333) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025974 k( 334) = ( 0.4903846 0.0000000 0.4903846), wk = 0.0025974 k( 335) = ( 0.4807692 0.0000000 0.4807692), wk = 0.0025974 k( 336) = ( 0.4711538 0.0000000 0.4711539), wk = 0.0025974 k( 337) = ( 0.4615385 -0.0000000 0.4615385), wk = 0.0025974 k( 338) = ( 0.4519231 0.0000000 0.4519231), wk = 0.0025974 k( 339) = ( 0.4423077 0.0000000 0.4423077), wk = 0.0025974 k( 340) = ( 0.4326923 0.0000000 0.4326923), wk = 0.0025974 k( 341) = ( 0.4230769 0.0000000 0.4230769), wk = 0.0025974 k( 342) = ( 0.4134615 0.0000000 0.4134615), wk = 0.0025974 k( 343) = ( 0.4038462 0.0000000 0.4038462), wk = 0.0025974 k( 344) = ( 0.3942308 0.0000000 0.3942308), wk = 0.0025974 k( 345) = ( 0.3846154 0.0000000 0.3846154), wk = 0.0025974 k( 346) = ( 0.3750000 0.0000000 0.3750000), wk = 0.0025974 k( 347) = ( 0.3653846 0.0000000 0.3653846), wk = 0.0025974 k( 348) = ( 0.3557692 0.0000000 0.3557692), wk = 0.0025974 k( 349) = ( 0.3461538 0.0000000 0.3461538), wk = 0.0025974 k( 350) = ( 0.3365385 0.0000000 0.3365385), wk = 0.0025974 k( 351) = ( 0.3269231 0.0000000 0.3269231), wk = 0.0025974 k( 352) = ( 0.3173077 0.0000000 0.3173077), wk = 0.0025974 k( 353) = ( 0.3076923 0.0000000 0.3076923), wk = 0.0025974 k( 354) = ( 0.2980769 0.0000000 0.2980769), wk = 0.0025974 k( 355) = ( 0.2884615 0.0000000 0.2884615), wk = 0.0025974 k( 356) = ( 0.2788462 0.0000000 0.2788462), wk = 0.0025974 k( 357) = ( 0.2692308 0.0000000 0.2692308), wk = 0.0025974 k( 358) = ( 0.2596154 -0.0000000 0.2596154), wk = 0.0025974 k( 359) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0025974 k( 360) = ( 0.2403846 0.0000000 0.2403846), wk = 0.0025974 k( 361) = ( 0.2307692 -0.0000000 0.2307692), wk = 0.0025974 k( 362) = ( 0.2211539 0.0000000 0.2211538), wk = 0.0025974 k( 363) = ( 0.2115385 0.0000000 0.2115385), wk = 0.0025974 k( 364) = ( 0.2019231 0.0000000 0.2019231), wk = 0.0025974 k( 365) = ( 0.1923077 0.0000000 0.1923077), wk = 0.0025974 k( 366) = ( 0.1826923 0.0000000 0.1826923), wk = 0.0025974 k( 367) = ( 0.1730769 0.0000000 0.1730769), wk = 0.0025974 k( 368) = ( 0.1634615 0.0000000 0.1634615), wk = 0.0025974 k( 369) = ( 0.1538461 0.0000000 0.1538461), wk = 0.0025974 k( 370) = ( 0.1442308 0.0000000 0.1442308), wk = 0.0025974 k( 371) = ( 0.1346154 0.0000000 0.1346154), wk = 0.0025974 k( 372) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0025974 k( 373) = ( 0.1153846 0.0000000 0.1153846), wk = 0.0025974 k( 374) = ( 0.1057692 0.0000000 0.1057692), wk = 0.0025974 k( 375) = ( 0.0961538 0.0000000 0.0961539), wk = 0.0025974 k( 376) = ( 0.0865385 0.0000000 0.0865385), wk = 0.0025974 k( 377) = ( 0.0769231 -0.0000000 0.0769231), wk = 0.0025974 k( 378) = ( 0.0673077 0.0000000 0.0673077), wk = 0.0025974 k( 379) = ( 0.0576923 0.0000000 0.0576923), wk = 0.0025974 k( 380) = ( 0.0480769 0.0000000 0.0480769), wk = 0.0025974 k( 381) = ( 0.0384615 -0.0000000 0.0384615), wk = 0.0025974 k( 382) = ( 0.0288462 0.0000000 0.0288461), wk = 0.0025974 k( 383) = ( 0.0192308 -0.0000000 0.0192308), wk = 0.0025974 k( 384) = ( 0.0096154 0.0000000 0.0096154), wk = 0.0025974 k( 385) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025974 Dense grid: 91725 G-vectors FFT dimensions: ( 60, 60, 80) Smooth grid: 22845 G-vectors FFT dimensions: ( 36, 36, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 132, 42) NL pseudopotentials 0.10 Mb ( 66, 96) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1909) G-vector shells 0.01 Mb ( 1909) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.34 Mb ( 132, 168) Each subspace H/S matrix 0.43 Mb ( 168, 168) Each matrix 0.12 Mb ( 96, 2, 42) The potential is recalculated from file : ./AuSe.save/charge-density.dat Starting wfc are 52 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 44.2 secs Computing kpt #: 2 total cpu time spent up to now is 45.6 secs Computing kpt #: 3 total cpu time spent up to now is 46.9 secs Computing kpt #: 4 total cpu time spent up to now is 48.2 secs Computing kpt #: 5 total cpu time spent up to now is 49.6 secs Computing kpt #: 6 total cpu time spent up to now is 50.9 secs Computing kpt #: 7 total cpu time spent up to now is 52.2 secs Computing kpt #: 8 total cpu time spent up to now is 53.5 secs Computing kpt #: 9 total cpu time spent up to now is 55.5 secs Computing kpt #: 10 total cpu time spent up to now is 58.0 secs Computing kpt #: 11 total cpu time spent up to now is 59.6 secs Computing kpt #: 12 total cpu time spent up to now is 60.9 secs Computing kpt #: 13 total cpu time spent up to now is 62.2 secs Computing kpt #: 14 total cpu time spent up to now is 63.6 secs Computing kpt #: 15 total cpu time spent up to now is 64.9 secs Computing kpt #: 16 total cpu time spent up to now is 66.1 secs Computing kpt #: 17 total cpu time spent up to now is 67.5 secs Computing kpt #: 18 total cpu time spent up to now is 68.7 secs Computing kpt #: 19 total cpu time spent up to now is 70.1 secs Computing kpt #: 20 total cpu time spent up to now is 71.4 secs Computing kpt #: 21 total cpu time spent up to now is 72.7 secs Computing kpt #: 22 total cpu time spent up to now is 74.1 secs Computing kpt #: 23 total cpu time spent up to now is 75.5 secs Computing kpt #: 24 total cpu time spent up to now is 76.9 secs Computing kpt #: 25 total cpu time spent up to now is 78.3 secs Computing kpt #: 26 total cpu time spent up to now is 79.8 secs Computing kpt #: 27 total cpu time spent up to now is 81.6 secs Computing kpt #: 28 total cpu time spent up to now is 83.1 secs Computing kpt #: 29 total cpu time spent up to now is 85.8 secs Computing kpt #: 30 total cpu time spent up to now is 87.5 secs Computing kpt #: 31 total cpu time spent up to now is 88.9 secs Computing kpt #: 32 total cpu time spent up to now is 90.4 secs Computing kpt #: 33 total cpu time spent up to now is 92.8 secs Computing kpt #: 34 total cpu time spent up to now is 94.3 secs Computing kpt #: 35 total cpu time spent up to now is 96.0 secs Computing kpt #: 36 total cpu time spent up to now is 97.3 secs Computing kpt #: 37 total cpu time spent up to now is 98.7 secs Computing kpt #: 38 total cpu time spent up to now is 100.4 secs Computing kpt #: 39 total cpu time spent up to now is 101.7 secs Computing kpt #: 40 total cpu time spent up to now is 103.1 secs Computing kpt #: 41 total cpu time spent up to now is 104.4 secs Computing kpt #: 42 total cpu time spent up to now is 105.7 secs Computing kpt #: 43 total cpu time spent up to now is 107.0 secs Computing kpt #: 44 total cpu time spent up to now is 108.4 secs Computing kpt #: 45 total cpu time spent up to now is 109.8 secs Computing kpt #: 46 total cpu time spent up to now is 111.2 secs Computing kpt #: 47 total cpu time spent up to now is 112.7 secs Computing kpt #: 48 total cpu time spent up to now is 114.1 secs Computing kpt #: 49 total cpu time spent up to now is 115.6 secs Computing kpt #: 50 total cpu time spent up to now is 117.1 secs Computing kpt #: 51 total cpu time spent up to now is 118.6 secs Computing kpt #: 52 total cpu time spent up to now is 120.1 secs Computing kpt #: 53 total cpu time spent up to now is 121.6 secs Computing kpt #: 54 total cpu time spent up to now is 123.0 secs Computing kpt #: 55 total cpu time spent up to now is 125.1 secs Computing kpt #: 56 total cpu time spent up to now is 127.8 secs Computing kpt #: 57 total cpu time spent up to now is 129.7 secs Computing kpt #: 58 total cpu time spent up to now is 131.2 secs Computing kpt #: 59 total cpu time spent up to now is 133.1 secs Computing kpt #: 60 total cpu time spent up to now is 134.6 secs Computing kpt #: 61 total cpu time spent up to now is 139.0 secs Computing kpt #: 62 total cpu time spent up to now is 140.5 secs Computing kpt #: 63 total cpu time spent up to now is 142.5 secs Computing kpt #: 64 total cpu time spent up to now is 144.6 secs Computing kpt #: 65 total cpu time spent up to now is 146.0 secs Computing kpt #: 66 total cpu time spent up to now is 147.4 secs Computing kpt #: 67 total cpu time spent up to now is 148.8 secs Computing kpt #: 68 total cpu time spent up to now is 150.2 secs Computing kpt #: 69 total cpu time spent up to now is 151.5 secs Computing kpt #: 70 total cpu time spent up to now is 152.9 secs Computing kpt #: 71 total cpu time spent up to now is 154.2 secs Computing kpt #: 72 total cpu time spent up to now is 155.5 secs Computing kpt #: 73 total cpu time spent up to now is 156.8 secs Computing kpt #: 74 total cpu time spent up to now is 158.2 secs Computing kpt #: 75 total cpu time spent up to now is 159.5 secs Computing kpt #: 76 total cpu time spent up to now is 160.9 secs Computing kpt #: 77 total cpu time spent up to now is 162.3 secs Computing kpt #: 78 total cpu time spent up to now is 163.7 secs Computing kpt #: 79 total cpu time spent up to now is 165.3 secs Computing kpt #: 80 total cpu time spent up to now is 166.8 secs Computing kpt #: 81 total cpu time spent up to now is 170.7 secs Computing kpt #: 82 total cpu time spent up to now is 172.4 secs Computing kpt #: 83 total cpu time spent up to now is 174.2 secs Computing kpt #: 84 total cpu time spent up to now is 176.5 secs Computing kpt #: 85 total cpu time spent up to now is 178.2 secs Computing kpt #: 86 total cpu time spent up to now is 180.3 secs Computing kpt #: 87 total cpu time spent up to now is 182.7 secs Computing kpt #: 88 total cpu time spent up to now is 186.1 secs Computing kpt #: 89 total cpu time spent up to now is 187.9 secs Computing kpt #: 90 total cpu time spent up to now is 189.4 secs Computing kpt #: 91 total cpu time spent up to now is 191.0 secs Computing kpt #: 92 total cpu time spent up to now is 192.6 secs Computing kpt #: 93 total cpu time spent up to now is 194.1 secs Computing kpt #: 94 total cpu time spent up to now is 195.6 secs Computing kpt #: 95 total cpu time spent up to now is 197.0 secs Computing kpt #: 96 total cpu time spent up to now is 198.4 secs Computing kpt #: 97 total cpu time spent up to now is 199.8 secs Computing kpt #: 98 total cpu time spent up to now is 201.2 secs Computing kpt #: 99 total cpu time spent up to now is 202.6 secs Computing kpt #: 100 total cpu time spent up to now is 203.8 secs Computing kpt #: 101 total cpu time spent up to now is 205.1 secs Computing kpt #: 102 total cpu time spent up to now is 206.3 secs Computing kpt #: 103 total cpu time spent up to now is 207.6 secs Computing kpt #: 104 total cpu time spent up to now is 208.9 secs Computing kpt #: 105 total cpu time spent up to now is 210.1 secs Computing kpt #: 106 total cpu time spent up to now is 211.3 secs Computing kpt #: 107 total cpu time spent up to now is 212.5 secs Computing kpt #: 108 total cpu time spent up to now is 215.3 secs Computing kpt #: 109 total cpu time spent up to now is 216.6 secs Computing kpt #: 110 total cpu time spent up to now is 217.8 secs Computing kpt #: 111 total cpu time spent up to now is 219.0 secs Computing kpt #: 112 total cpu time spent up to now is 220.9 secs Computing kpt #: 113 total cpu time spent up to now is 224.4 secs Computing kpt #: 114 total cpu time spent up to now is 227.1 secs Computing kpt #: 115 total cpu time spent up to now is 229.4 secs Computing kpt #: 116 total cpu time spent up to now is 230.7 secs Computing kpt #: 117 total cpu time spent up to now is 231.9 secs Computing kpt #: 118 total cpu time spent up to now is 233.1 secs Computing kpt #: 119 total cpu time spent up to now is 234.6 secs Computing kpt #: 120 total cpu time spent up to now is 235.8 secs Computing kpt #: 121 total cpu time spent up to now is 237.0 secs Computing kpt #: 122 total cpu time spent up to now is 238.3 secs Computing kpt #: 123 total cpu time spent up to now is 239.5 secs Computing kpt #: 124 total cpu time spent up to now is 240.8 secs Computing kpt #: 125 total cpu time spent up to now is 242.1 secs Computing kpt #: 126 total cpu time spent up to now is 243.4 secs Computing kpt #: 127 total cpu time spent up to now is 244.7 secs Computing kpt #: 128 total cpu time spent up to now is 246.1 secs Computing kpt #: 129 total cpu time spent up to now is 247.4 secs Computing kpt #: 130 total cpu time spent up to now is 248.8 secs Computing kpt #: 131 total cpu time spent up to now is 250.2 secs Computing kpt #: 132 total cpu time spent up to now is 251.7 secs Computing kpt #: 133 total cpu time spent up to now is 253.1 secs Computing kpt #: 134 total cpu time spent up to now is 254.5 secs Computing kpt #: 135 total cpu time spent up to now is 257.7 secs Computing kpt #: 136 total cpu time spent up to now is 259.3 secs Computing kpt #: 137 total cpu time spent up to now is 260.9 secs Computing kpt #: 138 total cpu time spent up to now is 263.7 secs Computing kpt #: 139 total cpu time spent up to now is 267.2 secs Computing kpt #: 140 total cpu time spent up to now is 270.3 secs Computing kpt #: 141 total cpu time spent up to now is 271.8 secs Computing kpt #: 142 total cpu time spent up to now is 273.4 secs Computing kpt #: 143 total cpu time spent up to now is 274.9 secs Computing kpt #: 144 total cpu time spent up to now is 276.4 secs Computing kpt #: 145 total cpu time spent up to now is 277.8 secs Computing kpt #: 146 total cpu time spent up to now is 279.4 secs Computing kpt #: 147 total cpu time spent up to now is 280.9 secs Computing kpt #: 148 total cpu time spent up to now is 282.4 secs Computing kpt #: 149 total cpu time spent up to now is 283.9 secs Computing kpt #: 150 total cpu time spent up to now is 285.4 secs Computing kpt #: 151 total cpu time spent up to now is 286.9 secs Computing kpt #: 152 total cpu time spent up to now is 288.3 secs Computing kpt #: 153 total cpu time spent up to now is 289.7 secs Computing kpt #: 154 total cpu time spent up to now is 291.2 secs Computing kpt #: 155 total cpu time spent up to now is 292.7 secs Computing kpt #: 156 total cpu time spent up to now is 294.1 secs Computing kpt #: 157 total cpu time spent up to now is 295.5 secs Computing kpt #: 158 total cpu time spent up to now is 296.8 secs Computing kpt #: 159 total cpu time spent up to now is 299.0 secs Computing kpt #: 160 total cpu time spent up to now is 300.4 secs Computing kpt #: 161 total cpu time spent up to now is 301.7 secs Computing kpt #: 162 total cpu time spent up to now is 303.1 secs Computing kpt #: 163 total cpu time spent up to now is 306.6 secs Computing kpt #: 164 total cpu time spent up to now is 308.3 secs Computing kpt #: 165 total cpu time spent up to now is 309.9 secs Computing kpt #: 166 total cpu time spent up to now is 312.9 secs Computing kpt #: 167 total cpu time spent up to now is 314.4 secs Computing kpt #: 168 total cpu time spent up to now is 315.9 secs Computing kpt #: 169 total cpu time spent up to now is 317.3 secs Computing kpt #: 170 total cpu time spent up to now is 318.7 secs Computing kpt #: 171 total cpu time spent up to now is 320.1 secs Computing kpt #: 172 total cpu time spent up to now is 321.6 secs Computing kpt #: 173 total cpu time spent up to now is 323.0 secs Computing kpt #: 174 total cpu time spent up to now is 324.5 secs Computing kpt #: 175 total cpu time spent up to now is 325.9 secs Computing kpt #: 176 total cpu time spent up to now is 327.4 secs Computing kpt #: 177 total cpu time spent up to now is 328.9 secs Computing kpt #: 178 total cpu time spent up to now is 330.3 secs Computing kpt #: 179 total cpu time spent up to now is 331.8 secs Computing kpt #: 180 total cpu time spent up to now is 333.2 secs Computing kpt #: 181 total cpu time spent up to now is 334.8 secs Computing kpt #: 182 total cpu time spent up to now is 336.5 secs Computing kpt #: 183 total cpu time spent up to now is 338.0 secs Computing kpt #: 184 total cpu time spent up to now is 340.7 secs Computing kpt #: 185 total cpu time spent up to now is 342.2 secs Computing kpt #: 186 total cpu time spent up to now is 343.6 secs Computing kpt #: 187 total cpu time spent up to now is 345.0 secs Computing kpt #: 188 total cpu time spent up to now is 346.6 secs Computing kpt #: 189 total cpu time spent up to now is 348.0 secs Computing kpt #: 190 total cpu time spent up to now is 349.5 secs Computing kpt #: 191 total cpu time spent up to now is 353.5 secs Computing kpt #: 192 total cpu time spent up to now is 355.9 secs Computing kpt #: 193 total cpu time spent up to now is 357.3 secs Computing kpt #: 194 total cpu time spent up to now is 358.7 secs Computing kpt #: 195 total cpu time spent up to now is 360.1 secs Computing kpt #: 196 total cpu time spent up to now is 361.4 secs Computing kpt #: 197 total cpu time spent up to now is 362.7 secs Computing kpt #: 198 total cpu time spent up to now is 364.0 secs Computing kpt #: 199 total cpu time spent up to now is 365.4 secs Computing kpt #: 200 total cpu time spent up to now is 366.7 secs Computing kpt #: 201 total cpu time spent up to now is 368.0 secs Computing kpt #: 202 total cpu time spent up to now is 369.3 secs Computing kpt #: 203 total cpu time spent up to now is 370.7 secs Computing kpt #: 204 total cpu time spent up to now is 372.0 secs Computing kpt #: 205 total cpu time spent up to now is 373.3 secs Computing kpt #: 206 total cpu time spent up to now is 374.5 secs Computing kpt #: 207 total cpu time spent up to now is 375.9 secs Computing kpt #: 208 total cpu time spent up to now is 377.9 secs Computing kpt #: 209 total cpu time spent up to now is 380.3 secs Computing kpt #: 210 total cpu time spent up to now is 381.7 secs Computing kpt #: 211 total cpu time spent up to now is 383.0 secs Computing kpt #: 212 total cpu time spent up to now is 384.4 secs Computing kpt #: 213 total cpu time spent up to now is 386.1 secs Computing kpt #: 214 total cpu time spent up to now is 388.1 secs Computing kpt #: 215 total cpu time spent up to now is 390.8 secs Computing kpt #: 216 total cpu time spent up to now is 392.8 secs Computing kpt #: 217 total cpu time spent up to now is 395.5 secs Computing kpt #: 218 total cpu time spent up to now is 396.9 secs Computing kpt #: 219 total cpu time spent up to now is 398.2 secs Computing kpt #: 220 total cpu time spent up to now is 399.6 secs Computing kpt #: 221 total cpu time spent up to now is 401.0 secs Computing kpt #: 222 total cpu time spent up to now is 402.4 secs Computing kpt #: 223 total cpu time spent up to now is 403.8 secs Computing kpt #: 224 total cpu time spent up to now is 405.2 secs Computing kpt #: 225 total cpu time spent up to now is 406.6 secs Computing kpt #: 226 total cpu time spent up to now is 408.0 secs Computing kpt #: 227 total cpu time spent up to now is 409.4 secs Computing kpt #: 228 total cpu time spent up to now is 410.9 secs Computing kpt #: 229 total cpu time spent up to now is 412.4 secs Computing kpt #: 230 total cpu time spent up to now is 413.9 secs Computing kpt #: 231 total cpu time spent up to now is 415.3 secs Computing kpt #: 232 total cpu time spent up to now is 416.9 secs Computing kpt #: 233 total cpu time spent up to now is 418.8 secs Computing kpt #: 234 total cpu time spent up to now is 421.1 secs Computing kpt #: 235 total cpu time spent up to now is 425.2 secs Computing kpt #: 236 total cpu time spent up to now is 426.8 secs Computing kpt #: 237 total cpu time spent up to now is 428.3 secs Computing kpt #: 238 total cpu time spent up to now is 429.8 secs Computing kpt #: 239 total cpu time spent up to now is 431.3 secs Computing kpt #: 240 total cpu time spent up to now is 433.3 secs Computing kpt #: 241 total cpu time spent up to now is 435.7 secs Computing kpt #: 242 total cpu time spent up to now is 439.6 secs Computing kpt #: 243 total cpu time spent up to now is 441.2 secs Computing kpt #: 244 total cpu time spent up to now is 442.6 secs Computing kpt #: 245 total cpu time spent up to now is 444.0 secs Computing kpt #: 246 total cpu time spent up to now is 445.5 secs Computing kpt #: 247 total cpu time spent up to now is 446.9 secs Computing kpt #: 248 total cpu time spent up to now is 448.4 secs Computing kpt #: 249 total cpu time spent up to now is 449.9 secs Computing kpt #: 250 total cpu time spent up to now is 451.3 secs Computing kpt #: 251 total cpu time spent up to now is 452.9 secs Computing kpt #: 252 total cpu time spent up to now is 454.5 secs Computing kpt #: 253 total cpu time spent up to now is 456.0 secs Computing kpt #: 254 total cpu time spent up to now is 457.4 secs Computing kpt #: 255 total cpu time spent up to now is 458.9 secs Computing kpt #: 256 total cpu time spent up to now is 460.4 secs Computing kpt #: 257 total cpu time spent up to now is 461.8 secs Computing kpt #: 258 total cpu time spent up to now is 463.2 secs Computing kpt #: 259 total cpu time spent up to now is 464.5 secs Computing kpt #: 260 total cpu time spent up to now is 467.2 secs Computing kpt #: 261 total cpu time spent up to now is 469.0 secs Computing kpt #: 262 total cpu time spent up to now is 470.4 secs Computing kpt #: 263 total cpu time spent up to now is 471.7 secs Computing kpt #: 264 total cpu time spent up to now is 473.0 secs Computing kpt #: 265 total cpu time spent up to now is 474.6 secs Computing kpt #: 266 total cpu time spent up to now is 477.5 secs Computing kpt #: 267 total cpu time spent up to now is 480.2 secs Computing kpt #: 268 total cpu time spent up to now is 481.8 secs Computing kpt #: 269 total cpu time spent up to now is 483.1 secs Computing kpt #: 270 total cpu time spent up to now is 484.3 secs Computing kpt #: 271 total cpu time spent up to now is 485.6 secs Computing kpt #: 272 total cpu time spent up to now is 486.9 secs Computing kpt #: 273 total cpu time spent up to now is 488.4 secs Computing kpt #: 274 total cpu time spent up to now is 489.7 secs Computing kpt #: 275 total cpu time spent up to now is 491.1 secs Computing kpt #: 276 total cpu time spent up to now is 492.5 secs Computing kpt #: 277 total cpu time spent up to now is 493.8 secs Computing kpt #: 278 total cpu time spent up to now is 495.2 secs Computing kpt #: 279 total cpu time spent up to now is 496.5 secs Computing kpt #: 280 total cpu time spent up to now is 497.8 secs Computing kpt #: 281 total cpu time spent up to now is 499.1 secs Computing kpt #: 282 total cpu time spent up to now is 500.4 secs Computing kpt #: 283 total cpu time spent up to now is 501.8 secs Computing kpt #: 284 total cpu time spent up to now is 503.2 secs Computing kpt #: 285 total cpu time spent up to now is 504.5 secs Computing kpt #: 286 total cpu time spent up to now is 505.9 secs Computing kpt #: 287 total cpu time spent up to now is 507.8 secs Computing kpt #: 288 total cpu time spent up to now is 509.1 secs Computing kpt #: 289 total cpu time spent up to now is 511.3 secs Computing kpt #: 290 total cpu time spent up to now is 512.6 secs Computing kpt #: 291 total cpu time spent up to now is 513.9 secs Computing kpt #: 292 total cpu time spent up to now is 515.6 secs Computing kpt #: 293 total cpu time spent up to now is 519.3 secs Computing kpt #: 294 total cpu time spent up to now is 522.9 secs Computing kpt #: 295 total cpu time spent up to now is 525.4 secs Computing kpt #: 296 total cpu time spent up to now is 526.7 secs Computing kpt #: 297 total cpu time spent up to now is 527.9 secs Computing kpt #: 298 total cpu time spent up to now is 529.3 secs Computing kpt #: 299 total cpu time spent up to now is 530.5 secs Computing kpt #: 300 total cpu time spent up to now is 531.8 secs Computing kpt #: 301 total cpu time spent up to now is 533.1 secs Computing kpt #: 302 total cpu time spent up to now is 534.3 secs Computing kpt #: 303 total cpu time spent up to now is 535.6 secs Computing kpt #: 304 total cpu time spent up to now is 537.0 secs Computing kpt #: 305 total cpu time spent up to now is 538.3 secs Computing kpt #: 306 total cpu time spent up to now is 539.6 secs Computing kpt #: 307 total cpu time spent up to now is 541.0 secs Computing kpt #: 308 total cpu time spent up to now is 542.3 secs Computing kpt #: 309 total cpu time spent up to now is 543.7 secs Computing kpt #: 310 total cpu time spent up to now is 545.2 secs Computing kpt #: 311 total cpu time spent up to now is 546.6 secs Computing kpt #: 312 total cpu time spent up to now is 548.1 secs Computing kpt #: 313 total cpu time spent up to now is 550.0 secs Computing kpt #: 314 total cpu time spent up to now is 552.7 secs Computing kpt #: 315 total cpu time spent up to now is 554.9 secs Computing kpt #: 316 total cpu time spent up to now is 556.8 secs Computing kpt #: 317 total cpu time spent up to now is 558.1 secs Computing kpt #: 318 total cpu time spent up to now is 559.5 secs Computing kpt #: 319 total cpu time spent up to now is 560.8 secs Computing kpt #: 320 total cpu time spent up to now is 562.7 secs Computing kpt #: 321 total cpu time spent up to now is 564.1 secs Computing kpt #: 322 total cpu time spent up to now is 566.0 secs Computing kpt #: 323 total cpu time spent up to now is 569.4 secs Computing kpt #: 324 total cpu time spent up to now is 570.6 secs Computing kpt #: 325 total cpu time spent up to now is 571.9 secs Computing kpt #: 326 total cpu time spent up to now is 573.2 secs Computing kpt #: 327 total cpu time spent up to now is 574.5 secs Computing kpt #: 328 total cpu time spent up to now is 575.8 secs Computing kpt #: 329 total cpu time spent up to now is 577.0 secs Computing kpt #: 330 total cpu time spent up to now is 578.2 secs Computing kpt #: 331 total cpu time spent up to now is 579.4 secs Computing kpt #: 332 total cpu time spent up to now is 580.6 secs Computing kpt #: 333 total cpu time spent up to now is 582.3 secs Computing kpt #: 334 total cpu time spent up to now is 584.0 secs Computing kpt #: 335 total cpu time spent up to now is 585.7 secs Computing kpt #: 336 total cpu time spent up to now is 587.3 secs Computing kpt #: 337 total cpu time spent up to now is 589.0 secs Computing kpt #: 338 total cpu time spent up to now is 590.6 secs Computing kpt #: 339 total cpu time spent up to now is 592.4 secs Computing kpt #: 340 total cpu time spent up to now is 594.1 secs Computing kpt #: 341 total cpu time spent up to now is 595.8 secs Computing kpt #: 342 total cpu time spent up to now is 597.7 secs Computing kpt #: 343 total cpu time spent up to now is 599.3 secs Computing kpt #: 344 total cpu time spent up to now is 600.9 secs Computing kpt #: 345 total cpu time spent up to now is 603.1 secs Computing kpt #: 346 total cpu time spent up to now is 605.5 secs Computing kpt #: 347 total cpu time spent up to now is 607.2 secs Computing kpt #: 348 total cpu time spent up to now is 610.2 secs Computing kpt #: 349 total cpu time spent up to now is 612.1 secs Computing kpt #: 350 total cpu time spent up to now is 613.7 secs Computing kpt #: 351 total cpu time spent up to now is 615.4 secs Computing kpt #: 352 total cpu time spent up to now is 617.1 secs Computing kpt #: 353 total cpu time spent up to now is 618.7 secs Computing kpt #: 354 total cpu time spent up to now is 620.2 secs Computing kpt #: 355 total cpu time spent up to now is 621.8 secs Computing kpt #: 356 total cpu time spent up to now is 623.3 secs Computing kpt #: 357 total cpu time spent up to now is 624.8 secs Computing kpt #: 358 total cpu time spent up to now is 626.2 secs Computing kpt #: 359 total cpu time spent up to now is 627.7 secs Computing kpt #: 360 total cpu time spent up to now is 629.1 secs Computing kpt #: 361 total cpu time spent up to now is 630.5 secs Computing kpt #: 362 total cpu time spent up to now is 631.8 secs Computing kpt #: 363 total cpu time spent up to now is 633.2 secs Computing kpt #: 364 total cpu time spent up to now is 635.1 secs Computing kpt #: 365 total cpu time spent up to now is 636.9 secs Computing kpt #: 366 total cpu time spent up to now is 639.3 secs Computing kpt #: 367 total cpu time spent up to now is 640.7 secs Computing kpt #: 368 total cpu time spent up to now is 641.9 secs Computing kpt #: 369 total cpu time spent up to now is 643.2 secs Computing kpt #: 370 total cpu time spent up to now is 644.5 secs Computing kpt #: 371 total cpu time spent up to now is 647.6 secs Computing kpt #: 372 total cpu time spent up to now is 651.8 secs Computing kpt #: 373 total cpu time spent up to now is 653.6 secs Computing kpt #: 374 total cpu time spent up to now is 655.8 secs Computing kpt #: 375 total cpu time spent up to now is 657.1 secs Computing kpt #: 376 total cpu time spent up to now is 658.5 secs Computing kpt #: 377 total cpu time spent up to now is 659.9 secs Computing kpt #: 378 total cpu time spent up to now is 661.2 secs Computing kpt #: 379 total cpu time spent up to now is 662.6 secs Computing kpt #: 380 total cpu time spent up to now is 663.9 secs Computing kpt #: 381 total cpu time spent up to now is 665.4 secs Computing kpt #: 382 total cpu time spent up to now is 666.7 secs Computing kpt #: 383 total cpu time spent up to now is 668.1 secs Computing kpt #: 384 total cpu time spent up to now is 669.5 secs Computing kpt #: 385 total cpu time spent up to now is 670.8 secs ethr = 2.94E-11, avg # of iterations = 34.8 total cpu time spent up to now is 671.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2857 PWs) bands (ev): -6.0178 -6.0178 -4.4230 -4.4230 1.2047 1.2047 1.9022 1.9022 2.5605 2.5605 3.4767 3.4767 4.0021 4.0021 4.2543 4.2543 4.7418 4.7418 5.0121 5.0121 5.4719 5.4719 6.0573 6.0573 6.0717 6.0717 6.4643 6.4643 7.0024 7.0024 7.4692 7.4692 7.6178 7.6178 10.2761 10.2761 10.9014 10.9014 10.9145 10.9145 13.7769 13.7769 k = 0.0125 0.0055-0.0039 ( 2855 PWs) bands (ev): -6.0172 -6.0172 -4.4234 -4.4234 1.2056 1.2056 1.9024 1.9024 2.5610 2.5610 3.4766 3.4766 4.0023 4.0023 4.2539 4.2539 4.7417 4.7417 5.0109 5.0109 5.4717 5.4717 6.0565 6.0565 6.0699 6.0699 6.4634 6.4634 7.0011 7.0011 7.4330 7.4330 7.6558 7.6558 10.2757 10.2757 10.8371 10.8371 10.9855 10.9855 13.7669 13.7669 k = 0.0250 0.0110-0.0078 ( 2858 PWs) bands (ev): -6.0155 -6.0155 -4.4247 -4.4247 1.2084 1.2084 1.9031 1.9031 2.5625 2.5625 3.4764 3.4764 4.0028 4.0028 4.2527 4.2527 4.7411 4.7411 5.0073 5.0073 5.4711 5.4711 6.0538 6.0538 6.0648 6.0648 6.4610 6.4610 6.9969 6.9969 7.3669 7.3669 7.7277 7.7277 10.2746 10.2746 10.7744 10.7744 11.0683 11.0683 13.7385 13.7385 k = 0.0375 0.0164-0.0118 ( 2859 PWs) bands (ev): -6.0126 -6.0126 -4.4268 -4.4268 1.2129 1.2129 1.9042 1.9042 2.5649 2.5649 3.4760 3.4760 4.0038 4.0038 4.2507 4.2507 4.7402 4.7402 5.0012 5.0012 5.4701 5.4701 6.0484 6.0484 6.0572 6.0572 6.4567 6.4567 6.9892 6.9892 7.2991 7.2991 7.8056 7.8056 10.2728 10.2728 10.7202 10.7202 11.1561 11.1561 13.6955 13.6955 k = 0.0500 0.0219-0.0157 ( 2855 PWs) bands (ev): -6.0086 -6.0086 -4.4298 -4.4298 1.2193 1.2193 1.9057 1.9057 2.5683 2.5683 3.4756 3.4756 4.0051 4.0051 4.2478 4.2478 4.7389 4.7389 4.9928 4.9928 5.4687 5.4687 6.0383 6.0383 6.0495 6.0495 6.4504 6.4504 6.9764 6.9764 7.2370 7.2370 7.8828 7.8828 10.2705 10.2705 10.6757 10.6757 11.2480 11.2480 13.6423 13.6423 k = 0.0625 0.0274-0.0196 ( 2857 PWs) bands (ev): -6.0034 -6.0034 -4.4336 -4.4336 1.2274 1.2274 1.9077 1.9077 2.5724 2.5724 3.4750 3.4750 4.0069 4.0069 4.2442 4.2442 4.7372 4.7372 4.9822 4.9822 5.4669 5.4669 6.0231 6.0231 6.0422 6.0422 6.4418 6.4418 6.9568 6.9568 7.1848 7.1848 7.9563 7.9563 10.2679 10.2679 10.6421 10.6421 11.3431 11.3431 13.5828 13.5828 k = 0.0750 0.0329-0.0235 ( 2855 PWs) bands (ev): -5.9971 -5.9971 -4.4382 -4.4382 1.2371 1.2371 1.9102 1.9102 2.5774 2.5774 3.4743 3.4743 4.0090 4.0090 4.2397 4.2397 4.7349 4.7349 4.9694 4.9694 5.4649 5.4649 6.0044 6.0044 6.0343 6.0343 6.4308 6.4308 6.9293 6.9293 7.1446 7.1446 8.0241 8.0241 10.2652 10.2652 10.6205 10.6205 11.4404 11.4404 13.5200 13.5200 k = 0.0875 0.0384-0.0274 ( 2852 PWs) bands (ev): -5.9897 -5.9897 -4.4436 -4.4436 1.2485 1.2485 1.9130 1.9130 2.5831 2.5831 3.4735 3.4735 4.0114 4.0114 4.2343 4.2343 4.7322 4.7322 4.9548 4.9548 5.4626 5.4626 5.9827 5.9827 6.0253 6.0253 6.4170 6.4170 6.8950 6.8950 7.1160 7.1160 8.0843 8.0843 10.2628 10.2628 10.6118 10.6118 11.5390 11.5390 13.4567 13.4567 k = 0.1000 0.0438-0.0314 ( 2851 PWs) bands (ev): -5.9813 -5.9813 -4.4498 -4.4498 1.2613 1.2613 1.9164 1.9164 2.5893 2.5893 3.4727 3.4727 4.0142 4.0142 4.2281 4.2281 4.7287 4.7287 4.9385 4.9385 5.4600 5.4600 5.9588 5.9588 6.0152 6.0152 6.4004 6.4004 6.8572 6.8572 7.0960 7.0960 8.1355 8.1355 10.2607 10.2607 10.6171 10.6171 11.6378 11.6378 13.3953 13.3953 k = 0.1125 0.0493-0.0353 ( 2849 PWs) bands (ev): -5.9718 -5.9718 -4.4567 -4.4567 1.2756 1.2756 1.9202 1.9202 2.5960 2.5960 3.4720 3.4720 4.0173 4.0173 4.2210 4.2210 4.7245 4.7245 4.9209 4.9209 5.4572 5.4572 5.9330 5.9330 6.0039 6.0039 6.3810 6.3810 6.8192 6.8192 7.0813 7.0813 8.1766 8.1766 10.2590 10.2590 10.6369 10.6369 11.7352 11.7352 13.3382 13.3382 k = 0.1250 0.0548-0.0392 ( 2842 PWs) bands (ev): -5.9612 -5.9612 -4.4644 -4.4644 1.2911 1.2911 1.9244 1.9244 2.6029 2.6029 3.4713 3.4713 4.0206 4.0206 4.2132 4.2132 4.7194 4.7194 4.9026 4.9026 5.4542 5.4542 5.9059 5.9059 5.9914 5.9914 6.3590 6.3590 6.7830 6.7830 7.0694 7.0694 8.2069 8.2069 10.2579 10.2579 10.6717 10.6717 11.8296 11.8296 13.2878 13.2878 k = 0.1375 0.0603-0.0431 ( 2845 PWs) bands (ev): -5.9498 -5.9498 -4.4728 -4.4728 1.3079 1.3079 1.9291 1.9291 2.6099 2.6099 3.4707 3.4707 4.0240 4.0240 4.2048 4.2048 4.7131 4.7131 4.8840 4.8840 5.4509 5.4509 5.8780 5.8780 5.9777 5.9777 6.3350 6.3350 6.7496 6.7496 7.0588 7.0588 8.2262 8.2262 10.2575 10.2575 10.7211 10.7211 11.9189 11.9189 13.2470 13.2470 k = 0.1500 0.0658-0.0471 ( 2850 PWs) bands (ev): -5.9373 -5.9373 -4.4818 -4.4818 1.3256 1.3256 1.9343 1.9343 2.6168 2.6168 3.4704 3.4704 4.0274 4.0274 4.1960 4.1960 4.7055 4.7055 4.8659 4.8659 5.4473 5.4473 5.8496 5.8496 5.9627 5.9627 6.3096 6.3096 6.7190 6.7190 7.0485 7.0485 8.2346 8.2346 10.2578 10.2578 10.7846 10.7846 12.0005 12.0005 13.2187 13.2187 k = 0.1625 0.0712-0.0510 ( 2846 PWs) bands (ev): -5.9240 -5.9240 -4.4916 -4.4916 1.3443 1.3443 1.9400 1.9400 2.6233 2.6233 3.4705 3.4705 4.0303 4.0303 4.1871 4.1871 4.6965 4.6965 4.8488 4.8488 5.4434 5.4434 5.8212 5.8212 5.9464 5.9464 6.2836 6.2836 6.6911 6.6911 7.0380 7.0380 8.2329 8.2329 10.2591 10.2591 10.8612 10.8612 12.0715 12.0715 13.2062 13.2062 k = 0.1750 0.0767-0.0549 ( 2849 PWs) bands (ev): -5.9098 -5.9098 -4.5019 -4.5019 1.3636 1.3636 1.9462 1.9462 2.6292 2.6292 3.4710 3.4710 4.0323 4.0323 4.1788 4.1788 4.6859 4.6859 4.8333 4.8333 5.4392 5.4392 5.7929 5.7929 5.9287 5.9287 6.2579 6.2579 6.6651 6.6651 7.0267 7.0267 8.2217 8.2217 10.2614 10.2614 10.9494 10.9494 12.1294 12.1294 13.2122 13.2122 k = 0.1875 0.0822-0.0588 ( 2849 PWs) bands (ev): -5.8948 -5.8948 -4.5128 -4.5128 1.3835 1.3835 1.9530 1.9530 2.6342 2.6342 3.4722 3.4722 4.0328 4.0328 4.1718 4.1718 4.6739 4.6739 4.8196 4.8196 5.4344 5.4344 5.7649 5.7649 5.9098 5.9098 6.2331 6.2331 6.6406 6.6406 7.0146 7.0146 8.2022 8.2022 10.2649 10.2649 11.0478 11.0478 12.1726 12.1726 13.2385 13.2385 k = 0.2000 0.0877-0.0627 ( 2845 PWs) bands (ev): -5.8791 -5.8791 -4.5243 -4.5243 1.4038 1.4038 1.9603 1.9603 2.6380 2.6380 3.4742 3.4742 4.0311 4.0311 4.1672 4.1672 4.6608 4.6608 4.8078 4.8078 5.4290 5.4290 5.7372 5.7372 5.8899 5.8899 6.2098 6.2098 6.6170 6.6170 7.0013 7.0013 8.1752 8.1752 10.2698 10.2698 11.1547 11.1547 12.2014 12.2014 13.2848 13.2848 k = 0.2125 0.0932-0.0667 ( 2847 PWs) bands (ev): -5.8627 -5.8627 -4.5362 -4.5362 1.4242 1.4242 1.9681 1.9681 2.6404 2.6404 3.4773 3.4773 4.0264 4.0264 4.1659 4.1659 4.6470 4.6470 4.7978 4.7978 5.4228 5.4228 5.7099 5.7099 5.8693 5.8693 6.1886 6.1886 6.5937 6.5937 6.9869 6.9869 8.1419 8.1419 10.2761 10.2761 11.2687 11.2687 12.2176 12.2176 13.3492 13.3492 k = 0.2250 0.0986-0.0706 ( 2847 PWs) bands (ev): -5.8457 -5.8457 -4.5486 -4.5486 1.4446 1.4446 1.9765 1.9765 2.6411 2.6411 3.4816 3.4816 4.0187 4.0187 4.1683 4.1683 4.6330 4.6330 4.7893 4.7893 5.4156 5.4156 5.6827 5.6827 5.8486 5.8486 6.1697 6.1697 6.5703 6.5703 6.9713 6.9713 8.1031 8.1031 10.2838 10.2838 11.3881 11.3881 12.2244 12.2244 13.4282 13.4282 k = 0.2375 0.1041-0.0745 ( 2847 PWs) bands (ev): -5.8281 -5.8281 -4.5614 -4.5614 1.4647 1.4647 1.9855 1.9855 2.6398 2.6398 3.4872 3.4872 4.0083 4.0083 4.1744 4.1744 4.6192 4.6192 4.7820 4.7820 5.4072 5.4072 5.6558 5.6558 5.8285 5.8285 6.1532 6.1532 6.5465 6.5465 6.9545 6.9545 8.0599 8.0599 10.2929 10.2929 11.5115 11.5115 12.2252 12.2252 13.5182 13.5182 k = 0.2500 0.1096-0.0784 ( 2847 PWs) bands (ev): -5.8101 -5.8101 -4.5746 -4.5746 1.4845 1.4845 1.9950 1.9950 2.6365 2.6365 3.4945 3.4945 3.9960 3.9960 4.1839 4.1839 4.6058 4.6058 4.7757 4.7757 5.3971 5.3971 5.6292 5.6292 5.8095 5.8095 6.1391 6.1391 6.5219 6.5219 6.9365 6.9365 8.0130 8.0130 10.3034 10.3034 11.6373 11.6373 12.2232 12.2232 13.6155 13.6155 k = 0.2625 0.1151-0.0823 ( 2849 PWs) bands (ev): -5.7917 -5.7917 -4.5881 -4.5881 1.5037 1.5037 2.0052 2.0052 2.6311 2.6311 3.5035 3.5035 3.9823 3.9823 4.1962 4.1962 4.5931 4.5931 4.7700 4.7700 5.3851 5.3851 5.6033 5.6033 5.7923 5.7923 6.1272 6.1272 6.4963 6.4963 6.9175 6.9175 7.9633 7.9633 10.3153 10.3153 11.7632 11.7632 12.2217 12.2217 13.7169 13.7169 k = 0.2750 0.1206-0.0863 ( 2853 PWs) bands (ev): -5.7730 -5.7730 -4.6019 -4.6019 1.5221 1.5221 2.0158 2.0158 2.6235 2.6235 3.5144 3.5144 3.9682 3.9682 4.2110 4.2110 4.5809 4.5809 4.7649 4.7649 5.3709 5.3709 5.5787 5.5787 5.7771 5.7771 6.1174 6.1174 6.4695 6.4695 6.8974 6.8974 7.9115 7.9115 10.3284 10.3284 11.8858 11.8858 12.2247 12.2247 13.8193 13.8193 k = 0.2875 0.1260-0.0902 ( 2865 PWs) bands (ev): -5.7540 -5.7540 -4.6158 -4.6158 1.5396 1.5396 2.0269 2.0269 2.6138 2.6138 3.5272 3.5272 3.9541 3.9541 4.2277 4.2277 4.5694 4.5694 4.7602 4.7602 5.3542 5.3542 5.5559 5.5559 5.7640 5.7640 6.1093 6.1093 6.4412 6.4412 6.8764 6.8764 7.8583 7.8583 10.3425 10.3425 11.9972 11.9972 12.2401 12.2401 13.9192 13.9192 k = 0.3000 0.1315-0.0941 ( 2863 PWs) bands (ev): -5.7350 -5.7350 -4.6299 -4.6299 1.5561 1.5561 2.0385 2.0385 2.6023 2.6023 3.5419 3.5419 3.9405 3.9405 4.2459 4.2459 4.5582 4.5582 4.7559 4.7559 5.3353 5.3353 5.5356 5.5356 5.7531 5.7531 6.1028 6.1028 6.4116 6.4116 6.8546 6.8546 7.8045 7.8045 10.3575 10.3575 12.0798 12.0798 12.2854 12.2854 14.0122 14.0122 k = 0.3125 0.1370-0.0980 ( 2863 PWs) bands (ev): -5.7160 -5.7160 -4.6440 -4.6440 1.5714 1.5714 2.0503 2.0503 2.5893 2.5893 3.5585 3.5585 3.9276 3.9276 4.2651 4.2651 4.5475 4.5475 4.7519 4.7519 5.3145 5.3145 5.5181 5.5181 5.7443 5.7443 6.0974 6.0974 6.3806 6.3806 6.8320 6.8320 7.7508 7.7508 10.3732 10.3732 12.1215 12.1215 12.3721 12.3721 14.0926 14.0926 k = 0.3250 0.1425-0.1020 ( 2861 PWs) bands (ev): -5.6971 -5.6971 -4.6581 -4.6581 1.5856 1.5856 2.0624 2.0624 2.5750 2.5750 3.5769 3.5769 3.9157 3.9157 4.2847 4.2847 4.5370 4.5370 4.7483 4.7483 5.2929 5.2929 5.5032 5.5032 5.7372 5.7372 6.0928 6.0928 6.3486 6.3486 6.8087 6.8087 7.6979 7.6979 10.3895 10.3895 12.1396 12.1396 12.4823 12.4823 14.1535 14.1535 k = 0.3375 0.1480-0.1059 ( 2858 PWs) bands (ev): -5.6785 -5.6785 -4.6721 -4.6721 1.5984 1.5984 2.0745 2.0745 2.5599 2.5599 3.5970 3.5970 3.9049 3.9049 4.3037 4.3037 4.5268 4.5268 4.7452 4.7452 5.2715 5.2715 5.4908 5.4908 5.7316 5.7316 6.0881 6.0881 6.3162 6.3162 6.7849 6.7849 7.6464 7.6464 10.4060 10.4060 12.1497 12.1497 12.5995 12.5995 14.1909 14.1909 k = 0.3500 0.1534-0.1098 ( 2859 PWs) bands (ev): -5.6602 -5.6602 -4.6858 -4.6858 1.6100 1.6100 2.0864 2.0864 2.5442 2.5442 3.6185 3.6185 3.8953 3.8953 4.3209 4.3209 4.5174 4.5174 4.7427 4.7427 5.2516 5.2516 5.4806 5.4806 5.7273 5.7273 6.0822 6.0822 6.2845 6.2845 6.7604 6.7604 7.5969 7.5969 10.4226 10.4226 12.1575 12.1575 12.7169 12.7169 14.2080 14.2080 k = 0.3625 0.1589-0.1137 ( 2862 PWs) bands (ev): -5.6425 -5.6425 -4.6992 -4.6992 1.6203 1.6203 2.0981 2.0981 2.5285 2.5285 3.6413 3.6413 3.8871 3.8871 4.3345 4.3345 4.5097 4.5097 4.7410 4.7410 5.2343 5.2343 5.4723 5.4723 5.7241 5.7241 6.0733 6.0733 6.2554 6.2554 6.7355 6.7355 7.5501 7.5501 10.4389 10.4389 12.1649 12.1649 12.8318 12.8318 14.2115 14.2115 k = 0.3750 0.1644-0.1176 ( 2866 PWs) bands (ev): -5.6254 -5.6254 -4.7122 -4.7122 1.6294 1.6294 2.1093 2.1093 2.5132 2.5132 3.6651 3.6651 3.8803 3.8803 4.3423 4.3423 4.5050 4.5050 4.7402 4.7402 5.2207 5.2207 5.4657 5.4657 5.7215 5.7215 6.0589 6.0589 6.2315 6.2315 6.7103 6.7103 7.5064 7.5064 10.4549 10.4549 12.1726 12.1726 12.9423 12.9423 14.2071 14.2071 k = 0.3875 0.1699-0.1216 ( 2864 PWs) bands (ev): -5.6092 -5.6092 -4.7246 -4.7246 1.6373 1.6373 2.1198 2.1198 2.4985 2.4985 3.6895 3.6895 3.8751 3.8751 4.3422 4.3422 4.5045 4.5045 4.7404 4.7404 5.2115 5.2115 5.4607 5.4607 5.7193 5.7193 6.0369 6.0369 6.2153 6.2153 6.6848 6.6848 7.4663 7.4663 10.4701 10.4701 12.1806 12.1806 13.0472 13.0472 14.1982 14.1982 k = 0.4000 0.1754-0.1255 ( 2862 PWs) bands (ev): -5.5941 -5.5941 -4.7362 -4.7362 1.6441 1.6441 2.1295 2.1295 2.4847 2.4847 3.7139 3.7139 3.8720 3.8720 4.3338 4.3338 4.5084 4.5084 4.7417 4.7417 5.2072 5.2072 5.4572 5.4572 5.7172 5.7172 6.0072 6.0072 6.2072 6.2072 6.6593 6.6593 7.4301 7.4301 10.4845 10.4845 12.1888 12.1888 13.1455 13.1455 14.1868 14.1868 k = 0.4125 0.1808-0.1294 ( 2858 PWs) bands (ev): -5.5801 -5.5801 -4.7470 -4.7470 1.6498 1.6498 2.1382 2.1382 2.4723 2.4723 3.7374 3.7374 3.8715 3.8715 4.3181 4.3181 4.5152 4.5152 4.7439 4.7439 5.2078 5.2078 5.4554 5.4554 5.7147 5.7147 5.9718 5.9718 6.2057 6.2057 6.6342 6.6342 7.3980 7.3980 10.4978 10.4978 12.1969 12.1969 13.2361 13.2361 14.1740 14.1740 k = 0.4250 0.1863-0.1333 ( 2857 PWs) bands (ev): -5.5675 -5.5675 -4.7568 -4.7568 1.6546 1.6546 2.1458 2.1458 2.4613 2.4613 3.7585 3.7585 3.8745 3.8745 4.2972 4.2972 4.5231 4.5231 4.7468 4.7468 5.2130 5.2130 5.4554 5.4554 5.7114 5.7114 5.9336 5.9336 6.2089 6.2089 6.6099 6.6099 7.3702 7.3702 10.5097 10.5097 12.2048 12.2048 13.3181 13.3181 14.1608 14.1608 k = 0.4375 0.1918-0.1372 ( 2858 PWs) bands (ev): -5.5565 -5.5565 -4.7654 -4.7654 1.6585 1.6585 2.1523 2.1523 2.4519 2.4519 3.7757 3.7757 3.8822 3.8822 4.2732 4.2732 4.5309 4.5309 4.7499 4.7499 5.2220 5.2220 5.4575 5.4575 5.7064 5.7064 5.8957 5.8957 6.2148 6.2148 6.5869 6.5869 7.3468 7.3468 10.5201 10.5201 12.2120 12.2120 13.3904 13.3904 14.1476 14.1476 k = 0.4500 0.1973-0.1412 ( 2864 PWs) bands (ev): -5.5472 -5.5472 -4.7727 -4.7727 1.6615 1.6615 2.1575 2.1575 2.4441 2.4441 3.7879 3.7879 3.8949 3.8949 4.2478 4.2478 4.5376 4.5376 4.7530 4.7530 5.2333 5.2333 5.4619 5.4619 5.6987 5.6987 5.8610 5.8610 6.2223 6.2223 6.5660 6.5660 7.3277 7.3277 10.5289 10.5289 12.2184 12.2184 13.4520 13.4520 14.1353 14.1353 k = 0.4625 0.2028-0.1451 ( 2864 PWs) bands (ev): -5.5397 -5.5397 -4.7785 -4.7785 1.6638 1.6638 2.1616 2.1616 2.4381 2.4381 3.7954 3.7954 3.9109 3.9109 4.2233 4.2233 4.5429 4.5429 4.7557 4.7557 5.2452 5.2452 5.4686 5.4686 5.6877 5.6877 5.8327 5.8327 6.2299 6.2299 6.5481 6.5481 7.3130 7.3130 10.5358 10.5358 12.2236 12.2236 13.5019 13.5019 14.1244 14.1244 k = 0.4750 0.2082-0.1490 ( 2866 PWs) bands (ev): -5.5343 -5.5343 -4.7828 -4.7828 1.6654 1.6654 2.1644 2.1644 2.4339 2.4339 3.7995 3.7995 3.9269 3.9269 4.2020 4.2020 4.5467 4.5467 4.7578 4.7578 5.2556 5.2556 5.4769 5.4769 5.6740 5.6740 5.8129 5.8129 6.2365 6.2365 6.5341 6.5341 7.3025 7.3025 10.5409 10.5409 12.2275 12.2275 13.5387 13.5387 14.1157 14.1157 k = 0.4875 0.2137-0.1529 ( 2864 PWs) bands (ev): -5.5310 -5.5310 -4.7854 -4.7854 1.6664 1.6664 2.1661 2.1661 2.4313 2.4313 3.8015 3.8015 3.9391 3.9391 4.1870 4.1870 4.5490 4.5490 4.7591 4.7591 5.2626 5.2626 5.4844 5.4844 5.6617 5.6617 5.8017 5.8017 6.2411 6.2411 6.5252 6.5252 7.2962 7.2962 10.5440 10.5440 12.2299 12.2299 13.5613 13.5613 14.1101 14.1101 k = 0.5000 0.2192-0.1569 ( 2864 PWs) bands (ev): -5.5299 -5.5299 -4.7862 -4.7862 1.6667 1.6667 2.1667 2.1667 2.4305 2.4305 3.8021 3.8021 3.9437 3.9437 4.1815 4.1815 4.5498 4.5498 4.7595 4.7595 5.2651 5.2651 5.4875 5.4875 5.6566 5.6566 5.7982 5.7982 6.2427 6.2427 6.5221 6.5221 7.2941 7.2941 10.5450 10.5450 12.2307 12.2307 13.5690 13.5690 14.1082 14.1082 k = 0.5000 0.2192-0.1569 ( 2864 PWs) bands (ev): -5.5299 -5.5299 -4.7862 -4.7862 1.6667 1.6667 2.1667 2.1667 2.4305 2.4305 3.8021 3.8021 3.9437 3.9437 4.1815 4.1815 4.5498 4.5498 4.7595 4.7595 5.2651 5.2651 5.4875 5.4875 5.6566 5.6566 5.7982 5.7982 6.2427 6.2427 6.5221 6.5221 7.2941 7.2941 10.5450 10.5450 12.2307 12.2307 13.5690 13.5690 14.1082 14.1082 k = 0.5037 0.2208-0.1430 ( 2866 PWs) bands (ev): -5.5297 -5.5297 -4.7865 -4.7865 1.6666 1.6666 2.1667 2.1667 2.4298 2.4298 3.7981 3.7981 3.9396 3.9396 4.1886 4.1886 4.5499 4.5499 4.7579 4.7579 5.2643 5.2643 5.4876 5.4876 5.6618 5.6618 5.7960 5.7960 6.2418 6.2418 6.5269 6.5269 7.2975 7.2975 10.5421 10.5421 12.2150 12.2150 13.5792 13.5792 14.0982 14.0982 k = 0.5073 0.2224-0.1291 ( 2863 PWs) bands (ev): -5.5288 -5.5288 -4.7874 -4.7874 1.6664 1.6664 2.1668 2.1668 2.4277 2.4277 3.7856 3.7856 3.9304 3.9304 4.2073 4.2073 4.5501 4.5501 4.7532 4.7532 5.2620 5.2620 5.4879 5.4879 5.6767 5.6767 5.7895 5.7895 6.2395 6.2395 6.5410 6.5410 7.3077 7.3077 10.5336 10.5336 12.1697 12.1697 13.6071 13.6071 14.0704 14.0704 k = 0.5110 0.2240-0.1152 ( 2861 PWs) bands (ev): -5.5275 -5.5275 -4.7887 -4.7887 1.6661 1.6661 2.1670 2.1670 2.4244 2.4244 3.7645 3.7645 3.9213 3.9213 4.2324 4.2324 4.5503 4.5503 4.7455 4.7455 5.2587 5.2587 5.4888 5.4888 5.7000 5.7000 5.7798 5.7798 6.2363 6.2363 6.5632 6.5632 7.3246 7.3246 10.5195 10.5195 12.0994 12.0994 13.6450 13.6450 14.0312 14.0312 k = 0.5146 0.2256-0.1013 ( 2862 PWs) bands (ev): -5.5256 -5.5256 -4.7906 -4.7906 1.6656 1.6656 2.1673 2.1673 2.4197 2.4197 3.7361 3.7361 3.9153 3.9153 4.2595 4.2595 4.5505 4.5505 4.7352 4.7352 5.2551 5.2551 5.4904 5.4904 5.7294 5.7294 5.7692 5.7692 6.2329 6.2329 6.5923 6.5923 7.3478 7.3478 10.5001 10.5001 12.0098 12.0098 13.6789 13.6789 13.9929 13.9929 k = 0.5183 0.2272-0.0875 ( 2861 PWs) bands (ev): -5.5233 -5.5233 -4.7929 -4.7929 1.6650 1.6650 2.1676 2.1676 2.4137 2.4137 3.7027 3.7027 3.9128 3.9128 4.2855 4.2855 4.5503 4.5503 4.7225 4.7225 5.2516 5.2516 5.4921 5.4921 5.7448 5.7448 5.7785 5.7785 6.2299 6.2299 6.6271 6.6271 7.3772 7.3772 10.4754 10.4754 11.9061 11.9061 13.6860 13.6860 13.9765 13.9765 k = 0.5219 0.2288-0.0736 ( 2865 PWs) bands (ev): -5.5205 -5.5205 -4.7957 -4.7957 1.6642 1.6642 2.1680 2.1680 2.4066 2.4066 3.6670 3.6670 3.9131 3.9131 4.3088 4.3088 4.5496 4.5496 4.7080 4.7080 5.2488 5.2488 5.4928 5.4928 5.7346 5.7346 5.8206 5.8206 6.2274 6.2274 6.6664 6.6664 7.4123 7.4123 10.4459 10.4459 11.7925 11.7925 13.6496 13.6496 13.9975 13.9975 k = 0.5256 0.2304-0.0597 ( 2861 PWs) bands (ev): -5.5175 -5.5175 -4.7987 -4.7987 1.6632 1.6632 2.1686 2.1686 2.3984 2.3984 3.6307 3.6307 3.9155 3.9155 4.3283 4.3283 4.5478 4.5478 4.6924 4.6924 5.2468 5.2468 5.4912 5.4912 5.7232 5.7232 5.8723 5.8723 6.2257 6.2257 6.7094 6.7094 7.4526 7.4526 10.4119 10.4119 11.6725 11.6725 13.5797 13.5797 14.0448 14.0448 k = 0.5292 0.2320-0.0458 ( 2853 PWs) bands (ev): -5.5141 -5.5141 -4.8021 -4.8021 1.6619 1.6619 2.1693 2.1693 2.3892 2.3892 3.5950 3.5950 3.9195 3.9195 4.3436 4.3436 4.5447 4.5447 4.6763 4.6763 5.2456 5.2456 5.4861 5.4861 5.7140 5.7140 5.9310 5.9310 6.2249 6.2249 6.7555 6.7555 7.4975 7.4975 10.3737 10.3737 11.5489 11.5489 13.4918 13.4918 14.1025 14.1025 k = 0.5329 0.2336-0.0319 ( 2851 PWs) bands (ev): -5.5106 -5.5106 -4.8055 -4.8055 1.6605 1.6605 2.1701 2.1701 2.3792 2.3792 3.5609 3.5609 3.9247 3.9247 4.3548 4.3548 4.5400 4.5400 4.6605 4.6605 5.2451 5.2451 5.4770 5.4770 5.7079 5.7079 5.9957 5.9957 6.2256 6.2256 6.8042 6.8042 7.5462 7.5462 10.3319 10.3319 11.4240 11.4240 13.3942 13.3942 14.1618 14.1618 k = 0.5365 0.2352-0.0181 ( 2850 PWs) bands (ev): -5.5071 -5.5071 -4.8091 -4.8091 1.6587 1.6587 2.1712 2.1712 2.3686 2.3686 3.5287 3.5287 3.9307 3.9307 4.3619 4.3619 4.5337 4.5337 4.6454 4.6454 5.2451 5.2451 5.4641 5.4641 5.7047 5.7047 6.0645 6.0645 6.2290 6.2290 6.8548 6.8548 7.5980 7.5980 10.2868 10.2868 11.2997 11.2997 13.2906 13.2906 14.2189 14.2189 k = 0.5402 0.2368-0.0042 ( 2849 PWs) bands (ev): -5.5036 -5.5036 -4.8125 -4.8125 1.6567 1.6567 2.1725 2.1725 2.3574 2.3574 3.4988 3.4988 3.9375 3.9375 4.3654 4.3654 4.5258 4.5258 4.6315 4.6315 5.2454 5.2454 5.4484 5.4484 5.7037 5.7037 6.1310 6.1310 6.2409 6.2409 6.9071 6.9071 7.6518 7.6518 10.2389 10.2389 11.1779 11.1779 13.1834 13.1834 14.2718 14.2718 k = 0.5438 0.2384 0.0097 ( 2853 PWs) bands (ev): -5.5003 -5.5003 -4.8158 -4.8158 1.6543 1.6543 2.1741 2.1741 2.3460 2.3460 3.4713 3.4713 3.9447 3.9447 4.3658 4.3658 4.5165 4.5165 4.6188 4.6188 5.2459 5.2459 5.4309 5.4309 5.7038 5.7038 6.1761 6.1761 6.2796 6.2796 6.9604 6.9604 7.7068 7.7068 10.1887 10.1887 11.0604 11.0604 13.0737 13.0737 14.3196 14.3196 k = 0.5475 0.2400 0.0236 ( 2851 PWs) bands (ev): -5.4972 -5.4972 -4.8188 -4.8188 1.6515 1.6515 2.1760 2.1760 2.3345 2.3345 3.4463 3.4463 3.9522 3.9522 4.3637 4.3637 4.5063 4.5063 4.6074 4.6074 5.2462 5.2462 5.4127 5.4127 5.7045 5.7045 6.1921 6.1921 6.3517 6.3517 7.0142 7.0142 7.7617 7.7617 10.1369 10.1369 10.9489 10.9489 12.9627 12.9627 14.3616 14.3616 k = 0.5511 0.2416 0.0375 ( 2849 PWs) bands (ev): -5.4946 -5.4946 -4.8213 -4.8213 1.6482 1.6482 2.1783 2.1783 2.3231 2.3231 3.4237 3.4237 3.9598 3.9598 4.3598 4.3598 4.4953 4.4953 4.5972 4.5972 5.2461 5.2461 5.3949 5.3949 5.7053 5.7053 6.1966 6.1966 6.4385 6.4385 7.0681 7.0681 7.8153 7.8153 10.0839 10.0839 10.8455 10.8455 12.8510 12.8510 14.3979 14.3979 k = 0.5548 0.2432 0.0514 ( 2851 PWs) bands (ev): -5.4926 -5.4926 -4.8231 -4.8231 1.6445 1.6445 2.1810 2.1810 2.3122 2.3122 3.4034 3.4034 3.9673 3.9673 4.3550 4.3550 4.4837 4.4837 4.5881 4.5881 5.2453 5.2453 5.3782 5.3782 5.7057 5.7057 6.1977 6.1977 6.5309 6.5309 7.1214 7.1214 7.8662 7.8662 10.0303 10.0303 10.7520 10.7520 12.7393 12.7393 14.4285 14.4285 k = 0.5584 0.2448 0.0652 ( 2855 PWs) bands (ev): -5.4913 -5.4913 -4.8243 -4.8243 1.6403 1.6403 2.1840 2.1840 2.3019 2.3019 3.3854 3.3854 3.9745 3.9745 4.3499 4.3499 4.4713 4.4713 4.5800 4.5800 5.2434 5.2434 5.3634 5.3634 5.7057 5.7057 6.1973 6.1973 6.6257 6.6257 7.1735 7.1735 7.9134 7.9134 9.9769 9.9769 10.6706 10.6706 12.6281 12.6281 14.4535 14.4535 k = 0.5584 0.2448 0.0652 ( 2855 PWs) bands (ev): -5.4913 -5.4913 -4.8243 -4.8243 1.6403 1.6403 2.1840 2.1840 2.3019 2.3019 3.3854 3.3854 3.9745 3.9745 4.3499 4.3499 4.4713 4.4713 4.5800 4.5800 5.2434 5.2434 5.3634 5.3634 5.7057 5.7057 6.1973 6.1973 6.6257 6.6257 7.1735 7.1735 7.9134 7.9134 9.9769 9.9769 10.6706 10.6706 12.6281 12.6281 14.4535 14.4535 k = 0.5536 0.2427 0.0783 ( 2856 PWs) bands (ev): -5.4938 -5.4938 -4.8171 -4.8171 1.6312 1.6312 2.1831 2.1831 2.2945 2.2945 3.3728 3.3728 3.9800 3.9800 4.3430 4.3430 4.4640 4.4640 4.5723 4.5723 5.2436 5.2436 5.3497 5.3497 5.6955 5.6955 6.1933 6.1933 6.6915 6.6915 7.2162 7.2162 7.9841 7.9841 9.9206 9.9206 10.6194 10.6194 12.5039 12.5039 14.4729 14.4729 k = 0.5487 0.2406 0.0914 ( 2856 PWs) bands (ev): -5.4967 -5.4967 -4.8097 -4.8097 1.6219 1.6219 2.1823 2.1823 2.2876 2.2876 3.3610 3.3610 3.9852 3.9852 4.3372 4.3372 4.4564 4.4564 4.5651 4.5651 5.2406 5.2406 5.3391 5.3391 5.6869 5.6869 6.1893 6.1893 6.7573 6.7573 7.2581 7.2581 8.0513 8.0513 9.8651 9.8651 10.5772 10.5772 12.3780 12.3780 14.4887 14.4887 k = 0.5438 0.2384 0.1044 ( 2856 PWs) bands (ev): -5.4999 -5.4999 -4.8021 -4.8021 1.6128 1.6128 2.1816 2.1816 2.2814 2.2814 3.3500 3.3500 3.9901 3.9901 4.3327 4.3327 4.4483 4.4483 4.5584 4.5584 5.2345 5.2345 5.3321 5.3321 5.6796 5.6796 6.1854 6.1854 6.8221 6.8221 7.2985 7.2985 8.1137 8.1137 9.8111 9.8111 10.5449 10.5449 12.2516 12.2516 14.5012 14.5012 k = 0.5390 0.2363 0.1175 ( 2862 PWs) bands (ev): -5.5032 -5.5032 -4.7946 -4.7946 1.6039 1.6039 2.1810 2.1810 2.2757 2.2757 3.3399 3.3399 3.9946 3.9946 4.3297 4.3297 4.4398 4.4398 4.5523 4.5523 5.2259 5.2259 5.3283 5.3283 5.6736 5.6736 6.1819 6.1819 6.8850 6.8850 7.3367 7.3367 8.1701 8.1701 9.7594 9.7594 10.5237 10.5237 12.1260 12.1260 14.5109 14.5109 k = 0.5341 0.2342 0.1306 ( 2860 PWs) bands (ev): -5.5064 -5.5064 -4.7876 -4.7876 1.5955 1.5955 2.1806 2.1806 2.2705 2.2705 3.3308 3.3308 3.9986 3.9986 4.3282 4.3282 4.4308 4.4308 4.5471 4.5471 5.2161 5.2161 5.3268 5.3268 5.6686 5.6686 6.1786 6.1786 6.9450 6.9450 7.3721 7.3721 8.2195 8.2195 9.7108 9.7108 10.5142 10.5142 12.0025 12.0025 14.5184 14.5184 k = 0.5292 0.2320 0.1437 ( 2862 PWs) bands (ev): -5.5094 -5.5094 -4.7810 -4.7810 1.5877 1.5877 2.1803 2.1803 2.2660 2.2660 3.3228 3.3228 4.0021 4.0021 4.3283 4.3283 4.4213 4.4213 4.5426 4.5426 5.2061 5.2061 5.3266 5.3266 5.6646 5.6646 6.1757 6.1757 7.0012 7.0012 7.4038 7.4038 8.2613 8.2613 9.6663 9.6663 10.5163 10.5163 11.8830 11.8830 14.5239 14.5239 k = 0.5243 0.2299 0.1567 ( 2859 PWs) bands (ev): -5.5122 -5.5122 -4.7752 -4.7752 1.5808 1.5808 2.1802 2.1802 2.2620 2.2620 3.3159 3.3159 4.0050 4.0050 4.3301 4.3301 4.4114 4.4114 4.5389 4.5389 5.1968 5.1968 5.3271 5.3271 5.6613 5.6613 6.1733 6.1733 7.0522 7.0522 7.4313 7.4313 8.2953 8.2953 9.6266 9.6266 10.5292 10.5292 11.7694 11.7694 14.5280 14.5280 k = 0.5195 0.2278 0.1698 ( 2854 PWs) bands (ev): -5.5145 -5.5145 -4.7703 -4.7703 1.5750 1.5750 2.1802 2.1802 2.2587 2.2587 3.3102 3.3102 4.0073 4.0073 4.3333 4.3333 4.4014 4.4014 4.5359 4.5359 5.1887 5.1887 5.3280 5.3280 5.6587 5.6587 6.1713 6.1713 7.0968 7.0968 7.4541 7.4541 8.3217 8.3217 9.5927 9.5927 10.5510 10.5510 11.6649 11.6649 14.5309 14.5309 k = 0.5146 0.2256 0.1829 ( 2844 PWs) bands (ev): -5.5165 -5.5165 -4.7663 -4.7663 1.5702 1.5702 2.1803 2.1803 2.2561 2.2561 3.3057 3.3057 4.0091 4.0091 4.3380 4.3380 4.3915 4.3915 4.5337 4.5337 5.1820 5.1820 5.3288 5.3288 5.6568 5.6568 6.1697 6.1697 7.1337 7.1337 7.4718 7.4718 8.3411 8.3411 9.5653 9.5653 10.5780 10.5780 11.5733 11.5733 14.5329 14.5329 k = 0.5097 0.2235 0.1959 ( 2844 PWs) bands (ev): -5.5179 -5.5179 -4.7634 -4.7634 1.5668 1.5668 2.1804 2.1804 2.2542 2.2542 3.3025 3.3025 4.0103 4.0103 4.3437 4.3437 4.3819 4.3819 4.5322 4.5322 5.1772 5.1772 5.3295 5.3295 5.6554 5.6554 6.1685 6.1685 7.1614 7.1614 7.4843 7.4843 8.3542 8.3542 9.5451 9.5451 10.6052 10.6052 11.5001 11.5001 14.5341 14.5341 k = 0.5049 0.2213 0.2090 ( 2849 PWs) bands (ev): -5.5187 -5.5187 -4.7617 -4.7617 1.5647 1.5647 2.1804 2.1804 2.2530 2.2530 3.3005 3.3005 4.0110 4.0110 4.3499 4.3499 4.3734 4.3734 4.5313 4.5313 5.1743 5.1743 5.3299 5.3299 5.6546 5.6546 6.1678 6.1678 7.1786 7.1786 7.4918 7.4918 8.3616 8.3616 9.5327 9.5327 10.6259 10.6259 11.4518 11.4518 14.5348 14.5348 k = 0.5000 0.2192 0.2221 ( 2848 PWs) bands (ev): -5.5190 -5.5190 -4.7611 -4.7611 1.5640 1.5640 2.1805 2.1805 2.2526 2.2526 3.2999 3.2999 4.0113 4.0113 4.3534 4.3534 4.3691 4.3691 4.5309 4.5309 5.1733 5.1733 5.3301 5.3301 5.6544 5.6544 6.1676 6.1676 7.1845 7.1845 7.4942 7.4942 8.3641 8.3641 9.5286 9.5286 10.6337 10.6337 11.4349 11.4349 14.5350 14.5350 k = 0.5000 0.2192 0.2221 ( 2848 PWs) bands (ev): -5.5190 -5.5190 -4.7611 -4.7611 1.5640 1.5640 2.1805 2.1805 2.2526 2.2526 3.2999 3.2999 4.0113 4.0113 4.3534 4.3534 4.3691 4.3691 4.5309 4.5309 5.1733 5.1733 5.3301 5.3301 5.6544 5.6544 6.1676 6.1676 7.1845 7.1845 7.4942 7.4942 8.3641 8.3641 9.5286 9.5286 10.6337 10.6337 11.4349 11.4349 14.5350 14.5350 k = 0.5057 0.2062 0.2221 ( 2846 PWs) bands (ev): -5.5181 -5.5181 -4.7612 -4.7612 1.5652 1.5652 2.1811 2.1811 2.2527 2.2527 3.3001 3.3001 4.0110 4.0110 4.3385 4.3385 4.3825 4.3825 4.5312 4.5312 5.1733 5.1733 5.3298 5.3298 5.6550 5.6550 6.1679 6.1679 7.1820 7.1820 7.4914 7.4914 8.3595 8.3595 9.5263 9.5263 10.6365 10.6365 11.4439 11.4439 14.5438 14.5438 k = 0.5114 0.1931 0.2221 ( 2852 PWs) bands (ev): -5.5153 -5.5153 -4.7617 -4.7617 1.5690 1.5690 2.1831 2.1831 2.2531 2.2531 3.3007 3.3007 4.0102 4.0102 4.3167 4.3167 4.4000 4.4000 4.5322 4.5322 5.1733 5.1733 5.3289 5.3289 5.6569 5.6569 6.1688 6.1688 7.1742 7.1742 7.4833 7.4833 8.3457 8.3457 9.5199 9.5199 10.6449 10.6449 11.4708 11.4708 14.5701 14.5701 k = 0.5171 0.1801 0.2221 ( 2854 PWs) bands (ev): -5.5107 -5.5107 -4.7624 -4.7624 1.5753 1.5753 2.1863 2.1863 2.2538 2.2538 3.3016 3.3016 4.0086 4.0086 4.2933 4.2933 4.4159 4.4159 4.5343 4.5343 5.1732 5.1732 5.3275 5.3275 5.6601 5.6601 6.1702 6.1702 7.1610 7.1610 7.4705 7.4705 8.3227 8.3227 9.5102 9.5102 10.6585 10.6585 11.5149 11.5149 14.6134 14.6134 k = 0.5229 0.1671 0.2221 ( 2856 PWs) bands (ev): -5.5043 -5.5043 -4.7634 -4.7634 1.5841 1.5841 2.1907 2.1907 2.2548 2.2548 3.3030 3.3030 4.0056 4.0056 4.2691 4.2691 4.4294 4.4294 4.5381 4.5381 5.1732 5.1732 5.3256 5.3256 5.6644 5.6644 6.1722 6.1722 7.1420 7.1420 7.4543 7.4543 8.2906 8.2906 9.4984 9.4984 10.6767 10.6767 11.5752 11.5752 14.6729 14.6729 k = 0.5286 0.1540 0.2221 ( 2864 PWs) bands (ev): -5.4960 -5.4960 -4.7647 -4.7647 1.5953 1.5953 2.1962 2.1962 2.2564 2.2564 3.3046 3.3046 4.0004 4.0004 4.2447 4.2447 4.4400 4.4400 4.5445 4.5445 5.1729 5.1729 5.3233 5.3233 5.6698 5.6698 6.1747 6.1747 7.1169 7.1169 7.4361 7.4361 8.2495 8.2495 9.4861 9.4861 10.6990 10.6990 11.6504 11.6504 14.7476 14.7476 k = 0.5343 0.1410 0.2221 ( 2864 PWs) bands (ev): -5.4859 -5.4859 -4.7663 -4.7663 1.6089 1.6089 2.2027 2.2027 2.2587 2.2587 3.3065 3.3065 3.9918 3.9918 4.2211 4.2211 4.4474 4.4474 4.5538 4.5538 5.1725 5.1725 5.3206 5.3206 5.6762 5.6762 6.1777 6.1777 7.0856 7.0856 7.4169 7.4169 8.1996 8.1996 9.4746 9.4746 10.7246 10.7246 11.7390 11.7390 14.8361 14.8361 k = 0.5400 0.1280 0.2221 ( 2866 PWs) bands (ev): -5.4741 -5.4741 -4.7682 -4.7682 1.6248 1.6248 2.2097 2.2097 2.2621 2.2621 3.3084 3.3084 3.9782 3.9782 4.1997 4.1997 4.4521 4.4521 4.5661 4.5661 5.1719 5.1719 5.3177 5.3177 5.6835 5.6835 6.1812 6.1812 7.0485 7.0485 7.3977 7.3977 8.1414 8.1414 9.4652 9.4652 10.7532 10.7532 11.8394 11.8394 14.9362 14.9362 k = 0.5457 0.1149 0.2221 ( 2870 PWs) bands (ev): -5.4606 -5.4606 -4.7704 -4.7704 1.6430 1.6430 2.2169 2.2169 2.2673 2.2673 3.3104 3.3104 3.9581 3.9581 4.1818 4.1818 4.4547 4.4547 4.5808 4.5808 5.1709 5.1709 5.3146 5.3146 5.6916 5.6916 6.1849 6.1849 7.0063 7.0063 7.3790 7.3790 8.0755 8.0755 9.4589 9.4589 10.7842 10.7842 11.9500 11.9500 15.0446 15.0446 k = 0.5514 0.1019 0.2221 ( 2870 PWs) bands (ev): -5.4454 -5.4454 -4.7728 -4.7728 1.6632 1.6632 2.2234 2.2234 2.2751 2.2751 3.3122 3.3122 3.9305 3.9305 4.1684 4.1684 4.4562 4.4562 4.5973 4.5973 5.1694 5.1694 5.3114 5.3114 5.7004 5.7004 6.1890 6.1890 6.9602 6.9602 7.3609 7.3609 8.0030 8.0030 9.4563 9.4563 10.8174 10.8174 12.0693 12.0693 15.1551 15.1551 k = 0.5571 0.0889 0.2221 ( 2872 PWs) bands (ev): -5.4286 -5.4286 -4.7755 -4.7755 1.6855 1.6855 2.2289 2.2289 2.2859 2.2859 3.3135 3.3135 3.8954 3.8954 4.1594 4.1594 4.4570 4.4570 4.6153 4.6153 5.1676 5.1676 5.3082 5.3082 5.7098 5.7098 6.1932 6.1932 6.9112 6.9112 7.3431 7.3431 7.9247 7.9247 9.4578 9.4578 10.8524 10.8524 12.1958 12.1958 15.2502 15.2502 k = 0.5629 0.0758 0.2221 ( 2870 PWs) bands (ev): -5.4101 -5.4101 -4.7785 -4.7785 1.7095 1.7095 2.2332 2.2332 2.3002 2.3002 3.3139 3.3139 3.8538 3.8538 4.1541 4.1541 4.4578 4.4578 4.6343 4.6343 5.1652 5.1652 5.3049 5.3049 5.7197 5.7197 6.1974 6.1974 6.8607 6.8607 7.3255 7.3255 7.8421 7.8421 9.4635 9.4635 10.8891 10.8891 12.3279 12.3279 15.2839 15.2839 k = 0.5686 0.0628 0.2221 ( 2870 PWs) bands (ev): -5.3902 -5.3902 -4.7817 -4.7817 1.7353 1.7353 2.2366 2.2366 2.3176 2.3176 3.3130 3.3130 3.8073 3.8073 4.1514 4.1514 4.4589 4.4589 4.6542 4.6542 5.1622 5.1622 5.3016 5.3016 5.7300 5.7300 6.2015 6.2015 6.8098 6.8098 7.3074 7.3074 7.7564 7.7564 9.4733 9.4733 10.9273 10.9273 12.4642 12.4642 15.2205 15.2205 k = 0.5743 0.0498 0.2221 ( 2872 PWs) bands (ev): -5.3688 -5.3688 -4.7852 -4.7852 1.7624 1.7624 2.2394 2.2394 2.3381 2.3381 3.3097 3.3097 3.7576 3.7576 4.1504 4.1504 4.4603 4.4603 4.6747 4.6747 5.1588 5.1588 5.2982 5.2982 5.7408 5.7408 6.2051 6.2051 6.7595 6.7595 7.2882 7.2882 7.6694 7.6694 9.4871 9.4871 10.9669 10.9669 12.6031 12.6031 15.1028 15.1028 k = 0.5800 0.0367 0.2221 ( 2874 PWs) bands (ev): -5.3460 -5.3460 -4.7888 -4.7888 1.7908 1.7908 2.2420 2.2420 2.3615 2.3615 3.3028 3.3028 3.7068 3.7068 4.1505 4.1505 4.4622 4.4622 4.6957 4.6957 5.1549 5.1549 5.2948 5.2948 5.7518 5.7518 6.2081 6.2081 6.7108 6.7108 7.2669 7.2669 7.5832 7.5832 9.5046 9.5046 11.0079 11.0079 12.7430 12.7430 14.9659 14.9659 k = 0.5857 0.0237 0.2221 ( 2876 PWs) bands (ev): -5.3219 -5.3219 -4.7928 -4.7928 1.8200 1.8200 2.2448 2.2448 2.3878 2.3878 3.2904 3.2904 3.6577 3.6577 4.1509 4.1509 4.4646 4.4646 4.7170 4.7170 5.1507 5.1507 5.2911 5.2911 5.7630 5.7630 6.2102 6.2102 6.6645 6.6645 7.2417 7.2417 7.5006 7.5006 9.5256 9.5256 11.0500 11.0500 12.8820 12.8820 14.8224 14.8224 k = 0.5914 0.0107 0.2221 ( 2876 PWs) bands (ev): -5.2966 -5.2966 -4.7969 -4.7969 1.8497 1.8497 2.2479 2.2479 2.4169 2.4169 3.2699 3.2699 3.6134 3.6134 4.1513 4.1513 4.4674 4.4674 4.7385 4.7385 5.1463 5.1463 5.2871 5.2871 5.7742 5.7742 6.2109 6.2109 6.6212 6.6212 7.2096 7.2096 7.4256 7.4256 9.5497 9.5497 11.0933 11.0933 13.0177 13.0177 14.6780 14.6780 k = 0.5971-0.0024 0.2221 ( 2872 PWs) bands (ev): -5.2701 -5.2701 -4.8012 -4.8012 1.8796 1.8796 2.2516 2.2516 2.4488 2.4488 3.2389 3.2389 3.5771 3.5771 4.1515 4.1515 4.4703 4.4703 4.7598 4.7598 5.1418 5.1418 5.2827 5.2827 5.7854 5.7854 6.2099 6.2099 6.5817 6.5817 7.1669 7.1669 7.3631 7.3631 9.5766 9.5766 11.1375 11.1375 13.1467 13.1467 14.5373 14.5373 k = 0.6029-0.0154 0.2221 ( 2866 PWs) bands (ev): -5.2427 -5.2427 -4.8057 -4.8057 1.9090 1.9090 2.2562 2.2562 2.4835 2.4835 3.1962 3.1962 3.5506 3.5506 4.1512 4.1512 4.4733 4.4733 4.7807 4.7807 5.1375 5.1375 5.2777 5.2777 5.7963 5.7963 6.2069 6.2069 6.5465 6.5465 7.1118 7.1118 7.3159 7.3159 9.6059 9.6059 11.1825 11.1825 13.2636 13.2636 14.4052 14.4052 k = 0.6086-0.0284 0.2221 ( 2866 PWs) bands (ev): -5.2143 -5.2143 -4.8104 -4.8104 1.9374 1.9374 2.2620 2.2620 2.5210 2.5210 3.1429 3.1429 3.5337 3.5337 4.1502 4.1502 4.4762 4.4762 4.8008 4.8008 5.1337 5.1337 5.2720 5.2720 5.8064 5.8064 6.2018 6.2018 6.5160 6.5160 7.0483 7.0483 7.2813 7.2813 9.6374 9.6374 11.2282 11.2282 13.3592 13.3592 14.2888 14.2888 k = 0.6143-0.0415 0.2221 ( 2864 PWs) bands (ev): -5.1851 -5.1851 -4.8152 -4.8152 1.9642 1.9642 2.2693 2.2693 2.5611 2.5611 3.0818 3.0818 3.5245 3.5245 4.1484 4.1484 4.4785 4.4785 4.8195 4.8195 5.1305 5.1305 5.2656 5.2656 5.8153 5.8153 6.1949 6.1949 6.4901 6.4901 6.9822 6.9822 7.2546 7.2546 9.6706 9.6706 11.2742 11.2742 13.4192 13.4192 14.1969 14.1969 k = 0.6200-0.0545 0.2221 ( 2860 PWs) bands (ev): -5.1552 -5.1552 -4.8202 -4.8202 1.9887 1.9887 2.2782 2.2782 2.6034 2.6034 3.0162 3.0162 3.5210 3.5210 4.1457 4.1457 4.4803 4.4803 4.8362 4.8362 5.1283 5.1283 5.2585 5.2585 5.8221 5.8221 6.1870 6.1870 6.4684 6.4684 6.9181 6.9181 7.2324 7.2324 9.7051 9.7051 11.3202 11.3202 13.4280 13.4280 14.1303 14.1303 k = 0.6257-0.0675 0.2221 ( 2856 PWs) bands (ev): -5.1248 -5.1248 -4.8253 -4.8253 2.0103 2.0103 2.2888 2.2888 2.6468 2.6468 2.9500 2.9500 3.5216 3.5216 4.1420 4.1420 4.4811 4.4811 4.8502 4.8502 5.1272 5.1272 5.2509 5.2509 5.8259 5.8259 6.1797 6.1797 6.4501 6.4501 6.8590 6.8590 7.2127 7.2127 9.7407 9.7407 11.3660 11.3660 13.3824 13.3824 14.0604 14.0604 k = 0.6314-0.0806 0.2221 ( 2856 PWs) bands (ev): -5.0940 -5.0940 -4.8306 -4.8306 2.0284 2.0284 2.3003 2.3003 2.6879 2.6879 2.8891 2.8891 3.5252 3.5252 4.1371 4.1371 4.4807 4.4807 4.8608 4.8608 5.1272 5.1272 5.2434 5.2434 5.8256 5.8256 6.1748 6.1748 6.4339 6.4339 6.8072 6.8072 7.1947 7.1947 9.7767 9.7767 11.4112 11.4112 13.2967 13.2967 13.9563 13.9563 k = 0.6371-0.0936 0.2221 ( 2858 PWs) bands (ev): -5.0629 -5.0629 -4.8359 -4.8359 2.0428 2.0428 2.3116 2.3116 2.7137 2.7137 2.8491 2.8491 3.5311 3.5311 4.1309 4.1309 4.4790 4.4790 4.8675 4.8675 5.1275 5.1275 5.2367 5.2367 5.8203 5.8203 6.1741 6.1741 6.4186 6.4186 6.7642 6.7642 7.1778 7.1778 9.8128 9.8128 11.4551 11.4551 13.1884 13.1884 13.8277 13.8277 k = 0.6429-0.1066 0.2221 ( 2856 PWs) bands (ev): -5.0318 -5.0318 -4.8413 -4.8413 2.0534 2.0534 2.3197 2.3197 2.7001 2.7001 2.8577 2.8577 3.5389 3.5389 4.1233 4.1233 4.4756 4.4756 4.8701 4.8701 5.1273 5.1273 5.2322 5.2322 5.8096 5.8096 6.1786 6.1786 6.4031 6.4031 6.7308 6.7308 7.1618 7.1618 9.8483 9.8483 11.4973 11.4973 13.0690 13.0690 13.6906 13.6906 k = 0.6486-0.1197 0.2221 ( 2854 PWs) bands (ev): -5.0008 -5.0008 -4.8467 -4.8467 2.0602 2.0602 2.3206 2.3206 2.6658 2.6658 2.9007 2.9007 3.5485 3.5485 4.1141 4.1141 4.4706 4.4706 4.8685 4.8685 5.1251 5.1251 5.2311 5.2311 5.7941 5.7941 6.1883 6.1883 6.3873 6.3873 6.7075 6.7075 7.1465 7.1465 9.8828 9.8828 11.5369 11.5369 12.9451 12.9451 13.5530 13.5530 k = 0.6543-0.1327 0.2221 ( 2852 PWs) bands (ev): -4.9702 -4.9702 -4.8521 -4.8521 2.0631 2.0631 2.3093 2.3093 2.6390 2.6390 2.9554 2.9554 3.5597 3.5597 4.1032 4.1032 4.4636 4.4636 4.8631 4.8631 5.1200 5.1200 5.2343 5.2343 5.7746 5.7746 6.2019 6.2019 6.3719 6.3719 6.6940 6.6940 7.1320 7.1320 9.9154 9.9154 11.5730 11.5730 12.8203 12.8203 13.4193 13.4193 k = 0.6600-0.1457 0.2221 ( 2854 PWs) bands (ev): -4.9402 -4.9402 -4.8572 -4.8572 2.0617 2.0617 2.2838 2.2838 2.6288 2.6288 3.0146 3.0146 3.5729 3.5729 4.0904 4.0904 4.4547 4.4547 4.8543 4.8543 5.1122 5.1122 5.2414 5.2414 5.7524 5.7524 6.2164 6.2164 6.3591 6.3591 6.6895 6.6895 7.1183 7.1183 9.9454 9.9454 11.6047 11.6047 12.6969 12.6969 13.2924 13.2924 k = 0.6657-0.1588 0.2221 ( 2854 PWs) bands (ev): -4.9116 -4.9116 -4.8616 -4.8616 2.0548 2.0548 2.2481 2.2481 2.6346 2.6346 3.0763 3.0763 3.5882 3.5882 4.0755 4.0755 4.4440 4.4440 4.8429 4.8429 5.1025 5.1025 5.2514 5.2514 5.7287 5.7287 6.2273 6.2273 6.3529 6.3529 6.6933 6.6933 7.1053 7.1053 9.9719 9.9719 11.6307 11.6307 12.5763 12.5763 13.1745 13.1745 k = 0.6714-0.1718 0.2221 ( 2852 PWs) bands (ev): -4.8880 -4.8880 -4.8619 -4.8619 2.0401 2.0401 2.2103 2.2103 2.6516 2.6516 3.1390 3.1390 3.6061 3.6061 4.0585 4.0585 4.4314 4.4314 4.8297 4.8297 5.0920 5.0920 5.2630 5.2630 5.7045 5.7045 6.2299 6.2299 6.3571 6.3571 6.7048 6.7048 7.0934 7.0934 9.9940 9.9940 11.6498 11.6498 12.4595 12.4595 13.0679 13.0679 k = 0.6771-0.1848 0.2221 ( 2854 PWs) bands (ev): -4.8816 -4.8816 -4.8460 -4.8460 2.0147 2.0147 2.1780 2.1780 2.6754 2.6754 3.2014 3.2014 3.6272 3.6272 4.0395 4.0395 4.4173 4.4173 4.8152 4.8152 5.0812 5.0812 5.2753 5.2753 5.6804 5.6804 6.2234 6.2234 6.3713 6.3713 6.7238 6.7238 7.0826 7.0826 10.0103 10.0103 11.6608 11.6608 12.3475 12.3475 12.9747 12.9747 k = 0.6829-0.1979 0.2221 ( 2852 PWs) bands (ev): -4.8849 -4.8849 -4.8215 -4.8215 1.9781 1.9781 2.1549 2.1549 2.7028 2.7028 3.2624 3.2624 3.6522 3.6522 4.0187 4.0187 4.4019 4.4019 4.8004 4.8004 5.0706 5.0706 5.2876 5.2876 5.6570 5.6570 6.2112 6.2112 6.3911 6.3911 6.7501 6.7501 7.0731 7.0731 10.0199 10.0199 11.6628 11.6628 12.2409 12.2409 12.8965 12.8965 k = 0.6886-0.2109 0.2221 ( 2848 PWs) bands (ev): -4.8899 -4.8899 -4.7967 -4.7967 1.9339 1.9339 2.1398 2.1398 2.7318 2.7318 3.3205 3.3205 3.6816 3.6816 3.9968 3.9968 4.3855 4.3855 4.7858 4.7858 5.0604 5.0604 5.2992 5.2992 5.6348 5.6348 6.1963 6.1963 6.4124 6.4124 6.7833 6.7833 7.0655 7.0655 10.0214 10.0214 11.6555 11.6555 12.1404 12.1404 12.8344 12.8344 k = 0.6943-0.2239 0.2221 ( 2856 PWs) bands (ev): -4.8953 -4.8953 -4.7730 -4.7730 1.8866 1.8866 2.1294 2.1294 2.7607 2.7607 3.3746 3.3746 3.7156 3.7156 3.9752 3.9752 4.3684 4.3684 4.7719 4.7719 5.0505 5.0505 5.3099 5.3099 5.6141 5.6141 6.1805 6.1805 6.4328 6.4328 6.8225 6.8225 7.0604 7.0604 10.0136 10.0136 11.6398 11.6398 12.0462 12.0462 12.7885 12.7885 k = 0.7000-0.2370 0.2221 ( 2858 PWs) bands (ev): -4.9009 -4.9009 -4.7510 -4.7510 1.8393 1.8393 2.1216 2.1216 2.7884 2.7884 3.4236 3.4236 3.7521 3.7521 3.9571 3.9571 4.3509 4.3509 4.7591 4.7591 5.0411 5.0411 5.3192 5.3192 5.5954 5.5954 6.1647 6.1647 6.4511 6.4511 6.8656 6.8656 7.0595 7.0595 9.9956 9.9956 11.6174 11.6174 11.9589 11.9589 12.7577 12.7577 k = 0.7057-0.2500 0.2221 ( 2860 PWs) bands (ev): -4.9065 -4.9065 -4.7308 -4.7308 1.7941 1.7941 2.1151 2.1151 2.8139 2.8139 3.4672 3.4672 3.7848 3.7848 3.9495 3.9495 4.3330 4.3330 4.7475 4.7475 5.0321 5.0321 5.3269 5.3269 5.5790 5.5790 6.1492 6.1492 6.4671 6.4671 6.9083 6.9083 7.0660 7.0660 9.9668 9.9668 11.5905 11.5905 11.8787 11.8787 12.7402 12.7402 k = 0.7114-0.2630 0.2221 ( 2856 PWs) bands (ev): -4.9122 -4.9122 -4.7126 -4.7126 1.7522 1.7522 2.1091 2.1091 2.8366 2.8366 3.5057 3.5057 3.8019 3.8019 3.9640 3.9640 4.3148 4.3148 4.7374 4.7374 5.0237 5.0237 5.3328 5.3328 5.5653 5.5653 6.1343 6.1343 6.4808 6.4808 6.9434 6.9434 7.0862 7.0862 9.9269 9.9269 11.5613 11.5613 11.8058 11.8058 12.7337 12.7337 k = 0.7171-0.2761 0.2221 ( 2856 PWs) bands (ev): -4.9178 -4.9178 -4.6968 -4.6968 1.7144 1.7144 2.1033 2.1033 2.8556 2.8556 3.5395 3.5395 3.7999 3.7999 4.0041 4.0041 4.2965 4.2965 4.7288 4.7288 5.0163 5.0163 5.3369 5.3369 5.5546 5.5546 6.1201 6.1201 6.4925 6.4925 6.9651 6.9651 7.1248 7.1248 9.8764 9.8764 11.5315 11.5315 11.7409 11.7409 12.7359 12.7359 k = 0.2829-0.6452 0.3789 ( 2856 PWs) bands (ev): -4.9178 -4.9178 -4.6968 -4.6968 1.7144 1.7144 2.1033 2.1033 2.8556 2.8556 3.5395 3.5395 3.7999 3.7999 4.0041 4.0041 4.2965 4.2965 4.7288 4.7288 5.0163 5.0163 5.3369 5.3369 5.5546 5.5546 6.1201 6.1201 6.4925 6.4925 6.9651 6.9651 7.1248 7.1248 9.8764 9.8764 11.5315 11.5315 11.7409 11.7409 12.7359 12.7359 k = 0.2771-0.6320 0.3789 ( 2854 PWs) bands (ev): -4.9234 -4.9234 -4.6832 -4.6832 1.6810 1.6810 2.0973 2.0973 2.8707 2.8707 3.5686 3.5686 3.7887 3.7887 4.0597 4.0597 4.2783 4.2783 4.7214 4.7214 5.0101 5.0101 5.3392 5.3392 5.5471 5.5471 6.1064 6.1064 6.5026 6.5026 6.9759 6.9759 7.1788 7.1788 9.8157 9.8157 11.5014 11.5014 11.6840 11.6840 12.7448 12.7448 k = 0.2713-0.6188 0.3789 ( 2854 PWs) bands (ev): -4.9290 -4.9290 -4.6722 -4.6722 1.6528 1.6528 2.0909 2.0909 2.8814 2.8814 3.5916 3.5916 3.7778 3.7778 4.1204 4.1204 4.2617 4.2617 4.7152 4.7152 5.0061 5.0061 5.3400 5.3400 5.5428 5.5428 6.0936 6.0936 6.5114 6.5114 6.9811 6.9811 7.2409 7.2409 9.7470 9.7470 11.4711 11.4711 11.6367 11.6367 12.7587 12.7587 k = 0.2655-0.6057 0.3789 ( 2856 PWs) bands (ev): -4.9345 -4.9345 -4.6639 -4.6639 1.6302 1.6302 2.0840 2.0840 2.8878 2.8878 3.6062 3.6062 3.7731 3.7731 4.1736 4.1736 4.2547 4.2547 4.7099 4.7099 5.0051 5.0051 5.3400 5.3400 5.5416 5.5416 6.0815 6.0815 6.5190 6.5190 6.9844 6.9844 7.3062 7.3062 9.6722 9.6722 11.4403 11.4403 11.5994 11.5994 12.7759 12.7759 k = 0.2598-0.5925 0.3789 ( 2854 PWs) bands (ev): -4.9400 -4.9400 -4.6585 -4.6585 1.6133 1.6133 2.0765 2.0765 2.8901 2.8901 3.6108 3.6108 3.7773 3.7773 4.1893 4.1893 4.2846 4.2846 4.7050 4.7050 5.0080 5.0080 5.3398 5.3398 5.5433 5.5433 6.0702 6.0702 6.5258 6.5258 6.9872 6.9872 7.3716 7.3716 9.5937 9.5937 11.4092 11.4092 11.5716 11.5716 12.7956 12.7956 k = 0.2540-0.5793 0.3789 ( 2856 PWs) bands (ev): -4.9454 -4.9454 -4.6560 -4.6560 1.6023 1.6023 2.0684 2.0684 2.8888 2.8888 3.6068 3.6068 3.7891 3.7891 4.1762 4.1762 4.3407 4.3407 4.7006 4.7006 5.0158 5.0158 5.3405 5.3405 5.5474 5.5474 6.0598 6.0598 6.5320 6.5320 6.9903 6.9903 7.4348 7.4348 9.5142 9.5142 11.3791 11.3791 11.5515 11.5515 12.8167 12.8167 k = 0.2482-0.5662 0.3789 ( 2858 PWs) bands (ev): -4.9507 -4.9507 -4.6563 -4.6563 1.5973 1.5973 2.0595 2.0595 2.8846 2.8846 3.5975 3.5975 3.8044 3.8044 4.1574 4.1574 4.3986 4.3986 4.6975 4.6975 5.0285 5.0285 5.3431 5.3431 5.5539 5.5539 6.0503 6.0503 6.5379 6.5379 6.9940 6.9940 7.4935 7.4935 9.4365 9.4365 11.3512 11.3512 11.5373 11.5373 12.8387 12.8387 k = 0.2424-0.5530 0.3789 ( 2856 PWs) bands (ev): -4.9560 -4.9560 -4.6596 -4.6596 1.5983 1.5983 2.0499 2.0499 2.8781 2.8781 3.5855 3.5855 3.8190 3.8190 4.1381 4.1381 4.4506 4.4506 4.6977 4.6977 5.0457 5.0457 5.3490 5.3490 5.5624 5.5624 6.0416 6.0416 6.5438 6.5438 6.9984 6.9984 7.5452 7.5452 9.3635 9.3635 11.3269 11.3269 11.5273 11.5273 12.8610 12.8610 k = 0.2367-0.5398 0.3789 ( 2856 PWs) bands (ev): -4.9612 -4.9612 -4.6658 -4.6658 1.6052 1.6052 2.0395 2.0395 2.8702 2.8702 3.5723 3.5723 3.8293 3.8293 4.1207 4.1207 4.4913 4.4913 4.7053 4.7053 5.0655 5.0655 5.3599 5.3599 5.5732 5.5732 6.0340 6.0340 6.5498 6.5498 7.0036 7.0036 7.5873 7.5873 9.2982 9.2982 11.3070 11.3070 11.5207 11.5207 12.8831 12.8831 k = 0.2309-0.5267 0.3789 ( 2864 PWs) bands (ev): -4.9663 -4.9663 -4.6748 -4.6748 1.6179 1.6179 2.0284 2.0284 2.8616 2.8616 3.5588 3.5588 3.8326 3.8326 4.1070 4.1070 4.5159 4.5159 4.7252 4.7252 5.0855 5.0855 5.3774 5.3774 5.5862 5.5862 6.0274 6.0274 6.5565 6.5565 7.0096 7.0096 7.6174 7.6174 9.2436 9.2436 11.2919 11.2919 11.5167 11.5167 12.9048 12.9048 k = 0.2251-0.5135 0.3789 ( 2860 PWs) bands (ev): -4.9714 -4.9714 -4.6866 -4.6866 1.6362 1.6362 2.0169 2.0169 2.8529 2.8529 3.5450 3.5450 3.8271 3.8271 4.0983 4.0983 4.5241 4.5241 4.7578 4.7578 5.1032 5.1032 5.4032 5.4032 5.6016 5.6016 6.0219 6.0219 6.5639 6.5639 7.0162 7.0162 7.6331 7.6331 9.2023 9.2023 11.2820 11.2820 11.5153 11.5153 12.9258 12.9258 k = 0.2194-0.5003 0.3789 ( 2860 PWs) bands (ev): -4.9764 -4.9764 -4.7011 -4.7011 1.6596 1.6596 2.0052 2.0052 2.8448 2.8448 3.5310 3.5310 3.8125 3.8125 4.0946 4.0946 4.5203 4.5203 4.7987 4.7987 5.1166 5.1166 5.4374 5.4374 5.6200 5.6200 6.0176 6.0176 6.5726 6.5726 7.0232 7.0232 7.6329 7.6329 9.1759 9.1759 11.2772 11.2772 11.5167 11.5167 12.9459 12.9459 k = 0.2136-0.4872 0.3789 ( 2860 PWs) bands (ev): -4.9813 -4.9813 -4.7181 -4.7181 1.6877 1.6877 1.9938 1.9938 2.8376 2.8376 3.5165 3.5165 3.7901 3.7901 4.0949 4.0949 4.5098 4.5098 4.8427 4.8427 5.1253 5.1253 5.4794 5.4794 5.6416 5.6416 6.0147 6.0147 6.5830 6.5830 7.0305 7.0305 7.6165 7.6165 9.1651 9.1651 11.2778 11.2778 11.5212 11.5212 12.9649 12.9649 k = 0.2078-0.4740 0.3789 ( 2864 PWs) bands (ev): -4.9862 -4.9862 -4.7375 -4.7375 1.7193 1.7193 1.9837 1.9837 2.8318 2.8318 3.5012 3.5012 3.7617 3.7617 4.0977 4.0977 4.4959 4.4959 4.8862 4.8862 5.1298 5.1298 5.5269 5.5269 5.6672 5.6672 6.0132 6.0132 6.5954 6.5954 7.0376 7.0376 7.5848 7.5848 9.1688 9.1688 11.2835 11.2835 11.5295 11.5295 12.9829 12.9829 k = 0.2020-0.4608 0.3789 ( 2860 PWs) bands (ev): -4.9910 -4.9910 -4.7591 -4.7591 1.7529 1.7529 1.9766 1.9766 2.8275 2.8275 3.4847 3.4847 3.7294 3.7294 4.1017 4.1017 4.4804 4.4804 4.9266 4.9266 5.1313 5.1313 5.5772 5.5772 5.6980 5.6980 6.0132 6.0132 6.6102 6.6102 7.0439 7.0439 7.5403 7.5403 9.1852 9.1852 11.2943 11.2943 11.5422 11.5422 12.9999 12.9999 k = 0.1963-0.4477 0.3789 ( 2860 PWs) bands (ev): -4.9957 -4.9957 -4.7828 -4.7828 1.7852 1.7852 1.9754 1.9754 2.8250 2.8250 3.4665 3.4665 3.6950 3.6950 4.1057 4.1057 4.4645 4.4645 4.9618 4.9618 5.1310 5.1310 5.6263 5.6263 5.7362 5.7362 6.0148 6.0148 6.6280 6.6280 7.0485 7.0485 7.4864 7.4864 9.2115 9.2115 11.3100 11.3100 11.5601 11.5601 13.0162 13.0162 k = 0.1905-0.4345 0.3789 ( 2858 PWs) bands (ev): -5.0004 -5.0004 -4.8083 -4.8083 1.8110 1.8110 1.9853 1.9853 2.8244 2.8244 3.4459 3.4459 3.6601 3.6601 4.1092 4.1092 4.4489 4.4489 4.9901 4.9901 5.1301 5.1301 5.6696 5.6696 5.7850 5.7850 6.0181 6.0181 6.6488 6.6488 7.0496 7.0496 7.4276 7.4276 9.2446 9.2446 11.3304 11.3304 11.5839 11.5839 13.0319 13.0319 k = 0.1847-0.4213 0.3789 ( 2848 PWs) bands (ev): -5.0051 -5.0051 -4.8354 -4.8354 1.8253 1.8253 2.0111 2.0111 2.8257 2.8257 3.4224 3.4224 3.6261 3.6261 4.1119 4.1119 4.4340 4.4340 5.0100 5.0100 5.1301 5.1301 5.7050 5.7050 5.8448 5.8448 6.0234 6.0234 6.6730 6.6730 7.0444 7.0444 7.3695 7.3695 9.2820 9.2820 11.3553 11.3553 11.6142 11.6142 13.0475 13.0475 k = 0.1789-0.4082 0.3789 ( 2848 PWs) bands (ev): -5.0098 -5.0098 -4.8640 -4.8640 1.8284 1.8284 2.0523 2.0523 2.8289 2.8289 3.3954 3.3954 3.5943 3.5943 4.1135 4.1135 4.4202 4.4202 5.0208 5.0208 5.1319 5.1319 5.7333 5.7333 5.9122 5.9122 6.0316 6.0316 6.7003 6.7003 7.0281 7.0281 7.3192 7.3192 9.3210 9.3210 11.3847 11.3847 11.6514 11.6514 13.0633 13.0633 k = 0.1732-0.3950 0.3789 ( 2846 PWs) bands (ev): -5.0144 -5.0144 -4.8937 -4.8937 1.8244 1.8244 2.1045 2.1045 2.8340 2.8340 3.3646 3.3646 3.5653 3.5653 4.1140 4.1140 4.4074 4.4074 5.0230 5.0230 5.1354 5.1354 5.7559 5.7559 5.9775 5.9775 6.0491 6.0491 6.7302 6.7302 6.9962 6.9962 7.2839 7.2839 9.3600 9.3600 11.4183 11.4183 11.6959 11.6959 13.0799 13.0799 k = 0.1674-0.3818 0.3789 ( 2850 PWs) bands (ev): -5.0192 -5.0192 -4.9243 -4.9243 1.8169 1.8169 2.1637 2.1637 2.8411 2.8411 3.3305 3.3305 3.5394 3.5394 4.1135 4.1135 4.3959 4.3959 5.0186 5.0186 5.1394 5.1394 5.7741 5.7741 6.0149 6.0149 6.0993 6.0993 6.7612 6.7612 6.9496 6.9496 7.2661 7.2661 9.3972 9.3972 11.4559 11.4559 11.7477 11.7477 13.0978 13.0978 k = 0.1616-0.3687 0.3789 ( 2856 PWs) bands (ev): -5.0242 -5.0242 -4.9555 -4.9555 1.8080 1.8080 2.2273 2.2273 2.8502 2.8502 3.2937 3.2937 3.5164 3.5164 4.1121 4.1121 4.3855 4.3855 5.0095 5.0095 5.1425 5.1425 5.7884 5.7884 6.0279 6.0279 6.1758 6.1758 6.7868 6.7868 6.8995 6.8995 7.2626 7.2626 9.4318 9.4318 11.4970 11.4970 11.8068 11.8068 13.1176 13.1176 k = 0.1559-0.3555 0.3789 ( 2854 PWs) bands (ev): -5.0301 -5.0301 -4.9863 -4.9863 1.7987 1.7987 2.2934 2.2934 2.8615 2.8615 3.2552 3.2552 3.4960 3.4960 4.1098 4.1098 4.3762 4.3762 4.9970 4.9970 5.1440 5.1440 5.7992 5.7992 6.0347 6.0347 6.2574 6.2574 6.7794 6.7794 6.8806 6.8806 7.2690 7.2690 9.4630 9.4630 11.5411 11.5411 11.8731 11.8731 13.1398 13.1398 k = 0.1501-0.3423 0.3789 ( 2858 PWs) bands (ev): -5.0400 -5.0400 -5.0136 -5.0136 1.7898 1.7898 2.3603 2.3603 2.8751 2.8751 3.2163 3.2163 3.4776 3.4776 4.1069 4.1069 4.3677 4.3677 4.9823 4.9823 5.1436 5.1436 5.8069 5.8069 6.0391 6.0391 6.3348 6.3348 6.7337 6.7337 6.9056 6.9056 7.2823 7.2823 9.4907 9.4907 11.5872 11.5872 11.9464 11.9464 13.1648 13.1648 k = 0.1443-0.3292 0.3789 ( 2858 PWs) bands (ev): -5.0623 -5.0623 -5.0286 -5.0286 1.7817 1.7817 2.4265 2.4265 2.8914 2.8914 3.1782 3.1782 3.4610 3.4610 4.1035 4.1035 4.3600 4.3600 4.9659 4.9659 5.1412 5.1412 5.8115 5.8115 6.0418 6.0418 6.3959 6.3959 6.6928 6.6928 6.9438 6.9438 7.3011 7.3011 9.5148 9.5148 11.6342 11.6342 12.0266 12.0266 13.1928 13.1928 k = 0.1385-0.3160 0.3789 ( 2858 PWs) bands (ev): -5.0927 -5.0927 -5.0354 -5.0354 1.7746 1.7746 2.4897 2.4897 2.9105 2.9105 3.1423 3.1423 3.4460 3.4460 4.0997 4.0997 4.3528 4.3528 4.9483 4.9483 5.1370 5.1370 5.8132 5.8132 6.0430 6.0430 6.4195 6.4195 6.6868 6.6868 6.9863 6.9863 7.3250 7.3250 9.5355 9.5355 11.6811 11.6811 12.1133 12.1133 13.2236 13.2236 k = 0.1328-0.3028 0.3789 ( 2858 PWs) bands (ev): -5.1248 -5.1248 -5.0404 -5.0404 1.7686 1.7686 2.5478 2.5478 2.9318 2.9318 3.1112 3.1112 3.4328 3.4328 4.0958 4.0958 4.3458 4.3458 4.9296 4.9296 5.1312 5.1312 5.8118 5.8118 6.0428 6.0428 6.3985 6.3985 6.7236 6.7236 7.0314 7.0314 7.3541 7.3541 9.5534 9.5534 11.7264 11.7264 12.2062 12.2062 13.2562 13.2562 k = 0.1270-0.2897 0.3789 ( 2854 PWs) bands (ev): -5.1572 -5.1572 -5.0448 -5.0448 1.7639 1.7639 2.5981 2.5981 2.9523 2.9523 3.0896 3.0896 3.4217 3.4217 4.0916 4.0916 4.3388 4.3388 4.9103 4.9103 5.1242 5.1242 5.8070 5.8070 6.0407 6.0407 6.3551 6.3551 6.7807 6.7807 7.0792 7.0792 7.3894 7.3894 9.5689 9.5689 11.7691 11.7691 12.3047 12.3047 13.2880 13.2880 k = 0.1212-0.2765 0.3789 ( 2848 PWs) bands (ev): -5.1893 -5.1893 -5.0489 -5.0489 1.7604 1.7604 2.6385 2.6385 2.9639 2.9639 3.0867 3.0867 3.4136 3.4136 4.0875 4.0875 4.3317 4.3317 4.8906 4.8906 5.1162 5.1162 5.7986 5.7986 6.0363 6.0363 6.3072 6.3072 6.8396 6.8396 7.1294 7.1294 7.4316 7.4316 9.5829 9.5829 11.8083 11.8083 12.4078 12.4078 13.3133 13.3133 k = 0.1155-0.2633 0.3789 ( 2846 PWs) bands (ev): -5.2210 -5.2210 -5.0529 -5.0529 1.7582 1.7582 2.6674 2.6674 2.9612 2.9612 3.1072 3.1072 3.4101 3.4101 4.0833 4.0833 4.3241 4.3241 4.8707 4.8707 5.1074 5.1074 5.7862 5.7862 6.0288 6.0288 6.2630 6.2630 6.8925 6.8925 7.1812 7.1812 7.4821 7.4821 9.5960 9.5960 11.8435 11.8435 12.5137 12.5137 13.3215 13.3215 k = 0.1097-0.2502 0.3789 ( 2844 PWs) bands (ev): -5.2519 -5.2519 -5.0566 -5.0566 1.7573 1.7573 2.6848 2.6848 2.9518 2.9518 3.1406 3.1406 3.4141 3.4141 4.0791 4.0791 4.3160 4.3160 4.8508 4.8508 5.0982 5.0982 5.7695 5.7695 6.0174 6.0174 6.2264 6.2264 6.9372 6.9372 7.2326 7.2326 7.5415 7.5415 9.6090 9.6090 11.8742 11.8742 12.6193 12.6193 13.3054 13.3054 k = 0.1039-0.2370 0.3789 ( 2842 PWs) bands (ev): -5.2821 -5.2821 -5.0603 -5.0603 1.7574 1.7574 2.6914 2.6914 2.9434 2.9434 3.1736 3.1736 3.4296 3.4296 4.0748 4.0748 4.3074 4.3074 4.8312 4.8312 5.0890 5.0890 5.7486 5.7486 6.0018 6.0018 6.1993 6.1993 6.9741 6.9741 7.2815 7.2815 7.6096 7.6096 9.6228 9.6228 11.9004 11.9004 12.7186 12.7186 13.2759 13.2759 k = 0.0981-0.2238 0.3789 ( 2842 PWs) bands (ev): -5.3113 -5.3113 -5.0638 -5.0638 1.7587 1.7587 2.6890 2.6890 2.9389 2.9389 3.1977 3.1977 3.4603 3.4603 4.0702 4.0702 4.2982 4.2982 4.8121 4.8121 5.0800 5.0800 5.7238 5.7238 5.9828 5.9828 6.1811 6.1811 7.0045 7.0045 7.3267 7.3267 7.6846 7.6846 9.6379 9.6379 11.9223 11.9223 12.7995 12.7995 13.2545 13.2545 k = 0.0924-0.2107 0.3789 ( 2840 PWs) bands (ev): -5.3394 -5.3394 -5.0671 -5.0671 1.7609 1.7609 2.6803 2.6803 2.9383 2.9383 3.2102 3.2102 3.5055 3.5055 4.0655 4.0655 4.2886 4.2886 4.7937 4.7937 5.0716 5.0716 5.6958 5.6958 5.9620 5.9620 6.1700 6.1700 7.0299 7.0299 7.3679 7.3679 7.7643 7.7643 9.6553 9.6553 11.9403 11.9403 12.8430 12.8430 13.2646 13.2646 k = 0.0866-0.1975 0.3789 ( 2844 PWs) bands (ev): -5.3663 -5.3663 -5.0703 -5.0703 1.7638 1.7638 2.6676 2.6676 2.9407 2.9407 3.2134 3.2134 3.5607 3.5607 4.0603 4.0603 4.2788 4.2788 4.7761 4.7761 5.0641 5.0641 5.6659 5.6659 5.9407 5.9407 6.1637 6.1637 7.0515 7.0515 7.4055 7.4055 7.8460 7.8460 9.6756 9.6756 11.9547 11.9547 12.8390 12.8390 13.3158 13.3158 k = 0.0808-0.1843 0.3789 ( 2848 PWs) bands (ev): -5.3919 -5.3919 -5.0734 -5.0734 1.7674 1.7674 2.6529 2.6529 2.9451 2.9451 3.2107 3.2107 3.6207 3.6207 4.0550 4.0550 4.2693 4.2693 4.7594 4.7594 5.0579 5.0579 5.6351 5.6351 5.9196 5.9196 6.1606 6.1606 7.0703 7.0703 7.4399 7.4399 7.9272 7.9272 9.6993 9.6993 11.9659 11.9659 12.8006 12.8006 13.3910 13.3910 k = 0.0750-0.1712 0.3789 ( 2850 PWs) bands (ev): -5.4162 -5.4162 -5.0762 -5.0762 1.7715 1.7715 2.6380 2.6380 2.9505 2.9505 3.2045 3.2045 3.6812 3.6812 4.0497 4.0497 4.2605 4.2605 4.7436 4.7436 5.0533 5.0533 5.6045 5.6045 5.8991 5.8991 6.1593 6.1593 7.0870 7.0870 7.4715 7.4715 8.0060 8.0060 9.7270 9.7270 11.9744 11.9744 12.7447 12.7447 13.4664 13.4664 k = 0.0693-0.1580 0.3789 ( 2852 PWs) bands (ev): -5.4390 -5.4390 -5.0790 -5.0790 1.7759 1.7759 2.6236 2.6236 2.9565 2.9565 3.1962 3.1962 3.7388 3.7388 4.0457 4.0457 4.2526 4.2526 4.7288 4.7288 5.0504 5.0504 5.5752 5.5752 5.8789 5.8789 6.1591 6.1591 7.1021 7.1021 7.5006 7.5006 8.0808 8.0808 9.7588 9.7588 11.9807 11.9807 12.6811 12.6811 13.5262 13.5262 k = 0.0635-0.1448 0.3789 ( 2850 PWs) bands (ev): -5.4602 -5.4602 -5.0815 -5.0815 1.7804 1.7804 2.6105 2.6105 2.9627 2.9627 3.1867 3.1867 3.7896 3.7896 4.0449 4.0449 4.2461 4.2461 4.7149 4.7149 5.0494 5.0494 5.5478 5.5478 5.8589 5.8589 6.1593 6.1593 7.1159 7.1159 7.5274 7.5274 8.1503 8.1503 9.7948 9.7948 11.9850 11.9850 12.6147 12.6147 13.5658 13.5658 k = 0.0577-0.1317 0.3789 ( 2854 PWs) bands (ev): -5.4798 -5.4798 -5.0839 -5.0839 1.7848 1.7848 2.5991 2.5991 2.9689 2.9689 3.1766 3.1766 3.8294 3.8294 4.0505 4.0505 4.2412 4.2412 4.7018 4.7018 5.0504 5.0504 5.5229 5.5229 5.8391 5.8391 6.1598 6.1598 7.1285 7.1285 7.5520 7.5520 8.2136 8.2136 9.8346 9.8346 11.9879 11.9879 12.5483 12.5483 13.5886 13.5886 k = 0.0520-0.1185 0.3789 ( 2858 PWs) bands (ev): -5.4977 -5.4977 -5.0860 -5.0860 1.7891 1.7891 2.5896 2.5896 2.9749 2.9749 3.1660 3.1660 3.8545 3.8545 4.0659 4.0659 4.2377 4.2377 4.6896 4.6896 5.0533 5.0533 5.5011 5.5011 5.8193 5.8193 6.1603 6.1603 7.1402 7.1402 7.5743 7.5743 8.2703 8.2703 9.8776 9.8776 11.9894 11.9894 12.4838 12.4838 13.5995 13.5995 k = 0.0462-0.1053 0.3789 ( 2856 PWs) bands (ev): -5.5139 -5.5139 -5.0880 -5.0880 1.7931 1.7931 2.5819 2.5819 2.9807 2.9807 3.1553 3.1553 3.8648 3.8648 4.0908 4.0908 4.2356 4.2356 4.6782 4.6782 5.0577 5.0577 5.4825 5.4825 5.7995 5.7995 6.1607 6.1607 7.1509 7.1509 7.5946 7.5946 8.3201 8.3201 9.9227 9.9227 11.9901 11.9901 12.4226 12.4226 13.6024 13.6024 k = 0.0404-0.0922 0.3789 ( 2858 PWs) bands (ev): -5.5282 -5.5282 -5.0898 -5.0898 1.7968 1.7968 2.5761 2.5761 2.9862 2.9862 3.1447 3.1447 3.8645 3.8645 4.1213 4.1213 4.2347 4.2347 4.6676 4.6676 5.0633 5.0633 5.4675 5.4675 5.7798 5.7798 6.1609 6.1609 7.1607 7.1607 7.6126 7.6126 8.3629 8.3629 9.9686 9.9686 11.9900 11.9900 12.3657 12.3657 13.6001 13.6001 k = 0.0346-0.0790 0.3789 ( 2858 PWs) bands (ev): -5.5408 -5.5408 -5.0913 -5.0913 1.7999 1.7999 2.5719 2.5719 2.9916 2.9916 3.1343 3.1343 3.8584 3.8584 4.1526 4.1526 4.2348 4.2348 4.6579 4.6579 5.0697 5.0697 5.4562 5.4562 5.7605 5.7605 6.1610 6.1610 7.1694 7.1694 7.6285 7.6285 8.3990 8.3990 10.0136 10.0136 11.9894 11.9894 12.3143 12.3143 13.5945 13.5945 k = 0.0289-0.0658 0.3789 ( 2856 PWs) bands (ev): -5.5515 -5.5515 -5.0926 -5.0926 1.8026 1.8026 2.5691 2.5691 2.9967 2.9967 3.1244 3.1244 3.8498 3.8498 4.1816 4.1816 4.2356 4.2356 4.6492 4.6492 5.0761 5.0761 5.4484 5.4484 5.7421 5.7421 6.1609 6.1609 7.1770 7.1770 7.6420 7.6420 8.4287 8.4287 10.0560 10.0560 11.9885 11.9885 12.2691 12.2691 13.5871 13.5871 k = 0.0231-0.0527 0.3789 ( 2860 PWs) bands (ev): -5.5603 -5.5603 -5.0937 -5.0937 1.8048 1.8048 2.5674 2.5674 3.0015 3.0015 3.1152 3.1152 3.8408 3.8408 4.2062 4.2062 4.2373 4.2373 4.6416 4.6416 5.0821 5.0821 5.4439 5.4439 5.7251 5.7251 6.1608 6.1608 7.1834 7.1834 7.6532 7.6532 8.4524 8.4524 10.0939 10.0939 11.9875 11.9875 12.2310 12.2310 13.5792 13.5792 k = 0.0173-0.0395 0.3789 ( 2860 PWs) bands (ev): -5.5671 -5.5671 -5.0945 -5.0945 1.8065 1.8065 2.5665 2.5665 3.0058 3.0058 3.1073 3.1073 3.8328 3.8328 4.2238 4.2238 4.2412 4.2412 4.6354 4.6354 5.0872 5.0872 5.4420 5.4420 5.7102 5.7102 6.1606 6.1606 7.1885 7.1885 7.6620 7.6620 8.4704 8.4704 10.1256 10.1256 11.9866 11.9866 12.2007 12.2007 13.5718 13.5718 k = 0.0115-0.0263 0.3789 ( 2854 PWs) bands (ev): -5.5720 -5.5720 -5.0951 -5.0951 1.8077 1.8077 2.5661 2.5661 3.0093 3.0093 3.1010 3.1010 3.8266 3.8266 4.2315 4.2315 4.2493 4.2493 4.6308 4.6308 5.0910 5.0910 5.4419 5.4419 5.6985 5.6985 6.1604 6.1604 7.1922 7.1922 7.6684 7.6684 8.4830 8.4830 10.1494 10.1494 11.9858 11.9858 12.1786 12.1786 13.5658 13.5658 k = 0.0058-0.0132 0.3789 ( 2846 PWs) bands (ev): -5.5750 -5.5750 -5.0955 -5.0955 1.8084 1.8084 2.5660 2.5660 3.0117 3.0117 3.0969 3.0969 3.8227 3.8227 4.2338 4.2338 4.2567 4.2567 4.6280 4.6280 5.0934 5.0934 5.4423 5.4423 5.6910 5.6910 6.1603 6.1603 7.1945 7.1945 7.6722 7.6722 8.4904 8.4904 10.1643 10.1643 11.9853 11.9853 12.1652 12.1652 13.5618 13.5618 k = 0.0000 0.0000 0.3789 ( 2844 PWs) bands (ev): -5.5760 -5.5760 -5.0956 -5.0956 1.8086 1.8086 2.5659 2.5659 3.0125 3.0125 3.0954 3.0954 3.8213 3.8213 4.2344 4.2344 4.2594 4.2594 4.6270 4.6270 5.0942 5.0942 5.4426 5.4426 5.6884 5.6884 6.1602 6.1602 7.1952 7.1952 7.6735 7.6735 8.4929 8.4929 10.1693 10.1693 11.9851 11.9851 12.1607 12.1607 13.5605 13.5605 k = 0.0000 0.0000 0.3789 ( 2844 PWs) bands (ev): -5.5760 -5.5760 -5.0956 -5.0956 1.8086 1.8086 2.5659 2.5659 3.0125 3.0125 3.0954 3.0954 3.8213 3.8213 4.2344 4.2344 4.2594 4.2594 4.6270 4.6270 5.0942 5.0942 5.4426 5.4426 5.6884 5.6884 6.1602 6.1602 7.1952 7.1952 7.6735 7.6735 8.4929 8.4929 10.1693 10.1693 11.9851 11.9851 12.1607 12.1607 13.5605 13.5605 k = 0.0130 0.0057 0.3789 ( 2845 PWs) bands (ev): -5.5757 -5.5757 -5.0953 -5.0953 1.8085 1.8085 2.5651 2.5651 3.0029 3.0029 3.1039 3.1039 3.8218 3.8218 4.2309 4.2309 4.2641 4.2641 4.6267 4.6267 5.0941 5.0941 5.4414 5.4414 5.6909 5.6909 6.1602 6.1602 7.1939 7.1939 7.6724 7.6724 8.4890 8.4890 10.1693 10.1693 11.9853 11.9853 12.1672 12.1672 13.5534 13.5534 k = 0.0260 0.0114 0.3789 ( 2851 PWs) bands (ev): -5.5750 -5.5750 -5.0943 -5.0943 1.8080 1.8080 2.5626 2.5626 2.9806 2.9806 3.1227 3.1227 3.8234 3.8234 4.2241 4.2241 4.2743 4.2743 4.6257 4.6257 5.0939 5.0939 5.4382 5.4382 5.6984 5.6984 6.1602 6.1602 7.1899 7.1899 7.6692 7.6692 8.4775 8.4775 10.1692 10.1692 11.9859 11.9859 12.1861 12.1861 13.5329 13.5329 k = 0.0390 0.0171 0.3789 ( 2854 PWs) bands (ev): -5.5739 -5.5739 -5.0926 -5.0926 1.8072 1.8072 2.5586 2.5586 2.9531 2.9531 3.1445 3.1445 3.8261 3.8261 4.2171 4.2171 4.2871 4.2871 4.6241 4.6241 5.0936 5.0936 5.4332 5.4332 5.7105 5.7105 6.1603 6.1603 7.1834 7.1834 7.6638 7.6638 8.4587 8.4587 10.1691 10.1691 11.9871 11.9871 12.2160 12.2160 13.5013 13.5013 k = 0.0519 0.0228 0.3789 ( 2855 PWs) bands (ev): -5.5722 -5.5722 -5.0903 -5.0903 1.8061 1.8061 2.5529 2.5529 2.9231 2.9231 3.1666 3.1666 3.8298 3.8298 4.2104 4.2104 4.3015 4.3015 4.6218 4.6218 5.0933 5.0933 5.4270 5.4270 5.7263 5.7263 6.1605 6.1605 7.1744 7.1744 7.6564 7.6564 8.4329 8.4329 10.1689 10.1689 11.9885 11.9885 12.2552 12.2552 13.4622 13.4622 k = 0.0649 0.0285 0.3789 ( 2860 PWs) bands (ev): -5.5701 -5.5701 -5.0873 -5.0873 1.8046 1.8046 2.5458 2.5458 2.8917 2.8917 3.1880 3.1880 3.8346 3.8346 4.2044 4.2044 4.3170 4.3170 4.6190 4.6190 5.0932 5.0932 5.4200 5.4200 5.7453 5.7453 6.1608 6.1608 7.1632 7.1632 7.6469 7.6469 8.4009 8.4009 10.1686 10.1686 11.9889 11.9889 12.3020 12.3020 13.4202 13.4202 k = 0.0779 0.0342 0.3789 ( 2857 PWs) bands (ev): -5.5676 -5.5676 -5.0837 -5.0837 1.8028 1.8028 2.5374 2.5374 2.8594 2.8594 3.2083 3.2083 3.8406 3.8406 4.1989 4.1989 4.3333 4.3333 4.6155 4.6155 5.0934 5.0934 5.4126 5.4126 5.7668 5.7668 6.1614 6.1614 7.1501 7.1501 7.6354 7.6354 8.3634 8.3634 10.1682 10.1682 11.9859 11.9859 12.3548 12.3548 13.3804 13.3804 k = 0.0909 0.0399 0.3789 ( 2859 PWs) bands (ev): -5.5647 -5.5647 -5.0795 -5.0795 1.8007 1.8007 2.5277 2.5277 2.8266 2.8266 3.2273 3.2273 3.8476 3.8476 4.1939 4.1939 4.3503 4.3503 4.6115 4.6115 5.0940 5.0940 5.4050 5.4050 5.7902 5.7902 6.1625 6.1625 7.1353 7.1353 7.6220 7.6220 8.3212 8.3212 10.1675 10.1675 11.9768 11.9768 12.4120 12.4120 13.3482 13.3482 k = 0.1039 0.0456 0.3789 ( 2857 PWs) bands (ev): -5.5614 -5.5614 -5.0746 -5.0746 1.7983 1.7983 2.5168 2.5168 2.7934 2.7934 3.2449 3.2449 3.8558 3.8558 4.1894 4.1894 4.3676 4.3676 4.6070 4.6070 5.0953 5.0953 5.3974 5.3974 5.8149 5.8149 6.1642 6.1642 7.1190 7.1190 7.6069 7.6069 8.2751 8.2751 10.1665 10.1665 11.9586 11.9586 12.4721 12.4721 13.3289 13.3289 k = 0.1169 0.0512 0.3789 ( 2858 PWs) bands (ev): -5.5577 -5.5577 -5.0692 -5.0692 1.7955 1.7955 2.5050 2.5050 2.7603 2.7603 3.2610 3.2610 3.8650 3.8650 4.1852 4.1852 4.3850 4.3850 4.6021 4.6021 5.0973 5.0973 5.3900 5.3900 5.8402 5.8402 6.1667 6.1667 7.1016 7.1016 7.5901 7.5901 8.2261 8.2261 10.1653 10.1653 11.9286 11.9286 12.5337 12.5337 13.3263 13.3263 k = 0.1299 0.0569 0.3789 ( 2859 PWs) bands (ev): -5.5537 -5.5537 -5.0633 -5.0633 1.7923 1.7923 2.4923 2.4923 2.7272 2.7272 3.2756 3.2756 3.8752 3.8752 4.1812 4.1812 4.4022 4.4022 4.5968 4.5968 5.1001 5.1001 5.3828 5.3828 5.8656 5.8656 6.1704 6.1704 7.0832 7.0832 7.5718 7.5718 8.1749 8.1749 10.1636 10.1636 11.8854 11.8854 12.5957 12.5957 13.3427 13.3427 k = 0.1429 0.0626 0.3789 ( 2854 PWs) bands (ev): -5.5494 -5.5494 -5.0568 -5.0568 1.7888 1.7888 2.4789 2.4789 2.6945 2.6945 3.2887 3.2887 3.8864 3.8864 4.1776 4.1776 4.4188 4.4188 4.5913 4.5913 5.1039 5.1039 5.3758 5.3758 5.8902 5.8902 6.1755 6.1755 7.0643 7.0643 7.5522 7.5522 8.1224 8.1224 10.1616 10.1616 11.8292 11.8292 12.6572 12.6572 13.3779 13.3779 k = 0.1558 0.0683 0.3789 ( 2849 PWs) bands (ev): -5.5448 -5.5448 -5.0499 -5.0499 1.7850 1.7850 2.4649 2.4649 2.6623 2.6623 3.3004 3.3004 3.8983 3.8983 4.1743 4.1743 4.4347 4.4347 4.5858 4.5858 5.1086 5.1086 5.3690 5.3690 5.9133 5.9133 6.1824 6.1824 7.0450 7.0450 7.5315 7.5315 8.0694 8.0694 10.1591 10.1591 11.7612 11.7612 12.7175 12.7175 13.4297 13.4297 k = 0.1688 0.0740 0.3789 ( 2853 PWs) bands (ev): -5.5400 -5.5400 -5.0425 -5.0425 1.7808 1.7808 2.4503 2.4503 2.6308 2.6308 3.3106 3.3106 3.9109 3.9109 4.1713 4.1713 4.4496 4.4496 4.5803 4.5803 5.1141 5.1141 5.3626 5.3626 5.9341 5.9341 6.1913 6.1913 7.0257 7.0257 7.5098 7.5098 8.0168 8.0168 10.1560 10.1560 11.6838 11.6838 12.7758 12.7758 13.4946 13.4946 k = 0.1818 0.0797 0.3789 ( 2856 PWs) bands (ev): -5.5350 -5.5350 -5.0346 -5.0346 1.7762 1.7762 2.4354 2.4354 2.6001 2.6001 3.3196 3.3196 3.9239 3.9239 4.1688 4.1688 4.4632 4.4632 4.5750 4.5750 5.1205 5.1205 5.3565 5.3565 5.9520 5.9520 6.2023 6.2023 7.0066 7.0066 7.4874 7.4874 7.9652 7.9652 10.1524 10.1524 11.5997 11.5997 12.8309 12.8309 13.5685 13.5685 k = 0.1948 0.0854 0.3789 ( 2854 PWs) bands (ev): -5.5299 -5.5299 -5.0263 -5.0263 1.7713 1.7713 2.4202 2.4202 2.5703 2.5703 3.3273 3.3273 3.9369 3.9369 4.1670 4.1670 4.4753 4.4753 4.5703 4.5703 5.1276 5.1276 5.3508 5.3508 5.9664 5.9664 6.2150 6.2150 6.9881 6.9881 7.4647 7.4647 7.9153 7.9153 10.1482 10.1482 11.5113 11.5113 12.8814 12.8814 13.6470 13.6470 k = 0.2078 0.0911 0.3789 ( 2858 PWs) bands (ev): -5.5248 -5.5248 -5.0177 -5.0177 1.7661 1.7661 2.4049 2.4049 2.5418 2.5418 3.3338 3.3338 3.9497 3.9497 4.1661 4.1661 4.4856 4.4856 4.5664 4.5664 5.1353 5.1353 5.3456 5.3456 5.9773 5.9773 6.2288 6.2288 6.9708 6.9708 7.4417 7.4417 7.8676 7.8676 10.1433 10.1433 11.4208 11.4208 12.9257 12.9257 13.7257 13.7257 k = 0.2208 0.0968 0.3789 ( 2862 PWs) bands (ev): -5.5196 -5.5196 -5.0087 -5.0087 1.7605 1.7605 2.3893 2.3893 2.5145 2.5145 3.3393 3.3393 3.9618 3.9618 4.1666 4.1666 4.4937 4.4937 4.5637 4.5637 5.1434 5.1434 5.3410 5.3410 5.9846 5.9846 6.2425 6.2425 6.9549 6.9549 7.4190 7.4190 7.8229 7.8229 10.1379 10.1379 11.3302 11.3302 12.9623 12.9623 13.8013 13.8013 k = 0.2338 0.1025 0.3789 ( 2861 PWs) bands (ev): -5.5144 -5.5144 -4.9994 -4.9994 1.7546 1.7546 2.3737 2.3737 2.4886 2.4886 3.3438 3.3438 3.9727 3.9727 4.1688 4.1688 4.4995 4.4995 4.5623 4.5623 5.1517 5.1517 5.3370 5.3370 5.9886 5.9886 6.2550 6.2550 6.9410 6.9410 7.3966 7.3966 7.7815 7.7815 10.1318 10.1318 11.2411 11.2411 12.9896 12.9896 13.8715 13.8715 k = 0.2468 0.1082 0.3789 ( 2861 PWs) bands (ev): -5.5094 -5.5094 -4.9898 -4.9898 1.7484 1.7484 2.3581 2.3581 2.4644 2.4644 3.3476 3.3476 3.9819 3.9819 4.1731 4.1731 4.5026 4.5026 4.5626 4.5626 5.1600 5.1600 5.3339 5.3339 5.9894 5.9894 6.2650 6.2650 6.9294 6.9294 7.3751 7.3751 7.7441 7.7441 10.1250 10.1250 11.1548 11.1548 13.0071 13.0071 13.9361 13.9361 k = 0.2597 0.1139 0.3789 ( 2861 PWs) bands (ev): -5.5045 -5.5045 -4.9799 -4.9799 1.7420 1.7420 2.3425 2.3425 2.4418 2.4418 3.3507 3.3507 3.9892 3.9892 4.1799 4.1799 4.5035 4.5035 4.5643 4.5643 5.1681 5.1681 5.3316 5.3316 5.9872 5.9872 6.2717 6.2717 6.9200 6.9200 7.3545 7.3545 7.7111 7.7111 10.1177 10.1177 11.0726 11.0726 13.0145 13.0145 13.9965 13.9965 k = 0.2727 0.1196 0.3789 ( 2863 PWs) bands (ev): -5.4999 -5.4999 -4.9698 -4.9698 1.7353 1.7353 2.3270 2.3270 2.4209 2.4209 3.3532 3.3532 3.9942 3.9942 4.1891 4.1891 4.5025 4.5025 4.5668 4.5668 5.1758 5.1758 5.3305 5.3305 5.9819 5.9819 6.2746 6.2746 6.9126 6.9126 7.3353 7.3353 7.6831 7.6831 10.1097 10.1097 10.9954 10.9954 13.0125 13.0125 14.0537 14.0537 k = 0.2857 0.1253 0.3789 ( 2861 PWs) bands (ev): -5.4955 -5.4955 -4.9595 -4.9595 1.7285 1.7285 2.3116 2.3116 2.4019 2.4019 3.3553 3.3553 3.9971 3.9971 4.2008 4.2008 4.5002 4.5002 4.5698 4.5698 5.1830 5.1830 5.3305 5.3305 5.9736 5.9736 6.2737 6.2737 6.9063 6.9063 7.3177 7.3177 7.6607 7.6607 10.1011 10.1011 10.9241 10.9241 13.0020 13.0020 14.1087 14.1087 k = 0.2987 0.1310 0.3789 ( 2858 PWs) bands (ev): -5.4916 -5.4916 -4.9490 -4.9490 1.7214 1.7214 2.2966 2.2966 2.3847 2.3847 3.3571 3.3571 3.9982 3.9982 4.2146 4.2146 4.4970 4.4970 4.5728 4.5728 5.1895 5.1895 5.3317 5.3317 5.9619 5.9619 6.2696 6.2696 6.8998 6.8998 7.3017 7.3017 7.6448 7.6448 10.0921 10.0921 10.8595 10.8595 12.9844 12.9844 14.1614 14.1614 k = 0.3117 0.1367 0.3789 ( 2861 PWs) bands (ev): -5.4881 -5.4881 -4.9383 -4.9383 1.7142 1.7142 2.2821 2.2821 2.3692 2.3692 3.3587 3.3587 3.9978 3.9978 4.2300 4.2300 4.4932 4.4932 4.5755 4.5755 5.1953 5.1953 5.3341 5.3341 5.9469 5.9469 6.2631 6.2631 6.8918 6.8918 7.2872 7.2872 7.6359 7.6359 10.0825 10.0825 10.8021 10.8021 12.9611 12.9611 14.2114 14.2114 k = 0.3247 0.1423 0.3789 ( 2861 PWs) bands (ev): -5.4850 -5.4850 -4.9274 -4.9274 1.7069 1.7069 2.2682 2.2682 2.3554 2.3554 3.3602 3.3602 3.9963 3.9963 4.2466 4.2466 4.4890 4.4890 4.5778 4.5778 5.2005 5.2005 5.3375 5.3375 5.9285 5.9285 6.2553 6.2553 6.8809 6.8809 7.2740 7.2740 7.6347 7.6347 10.0726 10.0726 10.7525 10.7525 12.9333 12.9333 14.2578 14.2578 k = 0.3377 0.1480 0.3789 ( 2869 PWs) bands (ev): -5.4826 -5.4826 -4.9164 -4.9164 1.6995 1.6995 2.2550 2.2550 2.3432 2.3432 3.3618 3.3618 3.9941 3.9941 4.2639 4.2639 4.4843 4.4843 4.5797 4.5797 5.2052 5.2052 5.3418 5.3418 5.9069 5.9069 6.2469 6.2469 6.8663 6.8663 7.2617 7.2617 7.6416 7.6416 10.0622 10.0622 10.7110 10.7110 12.9021 12.9021 14.2999 14.2999 k = 0.3507 0.1537 0.3789 ( 2867 PWs) bands (ev): -5.4808 -5.4808 -4.9053 -4.9053 1.6921 1.6921 2.2428 2.2428 2.3325 2.3325 3.3635 3.3635 3.9914 3.9914 4.2813 4.2813 4.4794 4.4794 4.5811 4.5811 5.2095 5.2095 5.3467 5.3467 5.8826 5.8826 6.2387 6.2387 6.8475 6.8475 7.2497 7.2497 7.6565 7.6565 10.0516 10.0516 10.6777 10.6777 12.8685 12.8685 14.3371 14.3371 k = 0.3636 0.1594 0.3789 ( 2867 PWs) bands (ev): -5.4798 -5.4798 -4.8940 -4.8940 1.6847 1.6847 2.2316 2.2316 2.3233 2.3233 3.3654 3.3654 3.9886 3.9886 4.2984 4.2984 4.4745 4.4745 4.5820 4.5820 5.2136 5.2136 5.3518 5.3518 5.8561 5.8561 6.2310 6.2310 6.8245 6.8245 7.2378 7.2378 7.6788 7.6788 10.0408 10.0408 10.6529 10.6529 12.8334 12.8334 14.3691 14.3691 k = 0.3766 0.1651 0.3789 ( 2865 PWs) bands (ev): -5.4795 -5.4795 -4.8827 -4.8827 1.6773 1.6773 2.2214 2.2214 2.3156 2.3156 3.3677 3.3677 3.9857 3.9857 4.3146 4.3146 4.4697 4.4697 4.5825 4.5825 5.2178 5.2178 5.3567 5.3567 5.8284 5.8284 6.2240 6.2240 6.7977 6.7977 7.2260 7.2260 7.7077 7.7077 10.0299 10.0299 10.6365 10.6365 12.7975 12.7975 14.3956 14.3956 k = 0.3896 0.1708 0.3789 ( 2861 PWs) bands (ev): -5.4800 -5.4800 -4.8712 -4.8712 1.6698 1.6698 2.2123 2.2123 2.3093 2.3093 3.3703 3.3703 3.9829 3.9829 4.3291 4.3291 4.4656 4.4656 4.5826 4.5826 5.2221 5.2221 5.3611 5.3611 5.8004 5.8004 6.2178 6.2178 6.7676 6.7676 7.2143 7.2143 7.7420 7.7420 10.0190 10.0190 10.6283 10.6283 12.7616 12.7616 14.4168 14.4168 k = 0.4026 0.1765 0.3789 ( 2860 PWs) bands (ev): -5.4814 -5.4814 -4.8596 -4.8596 1.6624 1.6624 2.2041 2.2041 2.3047 2.3047 3.3734 3.3734 3.9804 3.9804 4.3408 4.3408 4.4629 4.4629 4.5824 4.5824 5.2267 5.2267 5.3643 5.3643 5.7731 5.7731 6.2121 6.2121 6.7347 6.7347 7.2030 7.2030 7.7807 7.7807 10.0081 10.0081 10.6280 10.6280 12.7261 12.7261 14.4328 14.4328 k = 0.4156 0.1822 0.3789 ( 2852 PWs) bands (ev): -5.4838 -5.4838 -4.8479 -4.8479 1.6551 1.6551 2.1968 2.1968 2.3018 2.3018 3.3769 3.3769 3.9781 3.9781 4.3487 4.3487 4.4626 4.4626 4.5818 4.5818 5.2318 5.2318 5.3661 5.3661 5.7476 5.7476 6.2069 6.2069 6.6997 6.6997 7.1923 7.1923 7.8228 7.8228 9.9974 9.9974 10.6354 10.6354 12.6917 12.6917 14.4440 14.4440 k = 0.4286 0.1879 0.3789 ( 2849 PWs) bands (ev): -5.4871 -5.4871 -4.8361 -4.8361 1.6477 1.6477 2.1901 2.1901 2.3008 2.3008 3.3809 3.3809 3.9762 3.9762 4.3518 4.3518 4.4654 4.4654 4.5810 4.5810 5.2373 5.2373 5.3659 5.3659 5.7249 5.7249 6.2020 6.2020 6.6631 6.6631 7.1824 7.1824 7.8673 7.8673 9.9870 9.9870 10.6497 10.6497 12.6588 12.6588 14.4508 14.4508 k = 0.4416 0.1936 0.3789 ( 2855 PWs) bands (ev): -5.4913 -5.4913 -4.8243 -4.8243 1.6403 1.6403 2.1840 2.1840 2.3019 2.3019 3.3854 3.3854 3.9745 3.9745 4.3499 4.3499 4.4713 4.4713 4.5800 4.5800 5.2434 5.2434 5.3634 5.3634 5.7057 5.7057 6.1973 6.1973 6.6257 6.6257 7.1735 7.1735 7.9134 7.9134 9.9769 9.9769 10.6706 10.6706 12.6281 12.6281 14.4535 14.4535 k = 0.5000 0.2192-0.1569 ( 2864 PWs) bands (ev): -5.5299 -5.5299 -4.7862 -4.7862 1.6667 1.6667 2.1667 2.1667 2.4305 2.4305 3.8021 3.8021 3.9437 3.9437 4.1815 4.1815 4.5498 4.5498 4.7595 4.7595 5.2651 5.2651 5.4875 5.4875 5.6566 5.6566 5.7982 5.7982 6.2427 6.2427 6.5221 6.5221 7.2941 7.2941 10.5450 10.5450 12.2307 12.2307 13.5690 13.5690 14.1082 14.1082 k = 0.5058 0.2059-0.1569 ( 2866 PWs) bands (ev): -5.5291 -5.5291 -4.7862 -4.7862 1.6675 1.6675 2.1671 2.1671 2.4313 2.4313 3.8008 3.8008 3.9393 3.9393 4.1852 4.1852 4.5489 4.5489 4.7595 4.7595 5.2644 5.2644 5.4887 5.4887 5.6555 5.6555 5.7992 5.7992 6.2438 6.2438 6.5170 6.5170 7.3002 7.3002 10.5338 10.5338 12.2302 12.2302 13.5777 13.5777 14.1066 14.1066 k = 0.5116 0.1926-0.1569 ( 2862 PWs) bands (ev): -5.5265 -5.5265 -4.7860 -4.7860 1.6700 1.6700 2.1682 2.1682 2.4337 2.4337 3.7966 3.7966 3.9270 3.9270 4.1955 4.1955 4.5462 4.5462 4.7595 4.7595 5.2625 5.2625 5.4919 5.4919 5.6521 5.6521 5.8021 5.8021 6.2473 6.2473 6.5026 6.5026 7.3177 7.3177 10.5008 10.5008 12.2288 12.2288 13.6029 13.6029 14.1020 14.1020 k = 0.5175 0.1794-0.1569 ( 2862 PWs) bands (ev): -5.5222 -5.5222 -4.7857 -4.7857 1.6740 1.6740 2.1701 2.1701 2.4377 2.4377 3.7896 3.7896 3.9090 3.9090 4.2103 4.2103 4.5417 4.5417 4.7596 4.7596 5.2594 5.2594 5.4970 5.4970 5.6466 5.6466 5.8070 5.8070 6.2532 6.2532 6.4812 6.4812 7.3446 7.3446 10.4474 10.4474 12.2263 12.2263 13.6424 13.6424 14.0940 14.0940 k = 0.5233 0.1661-0.1569 ( 2860 PWs) bands (ev): -5.5163 -5.5163 -4.7854 -4.7854 1.6796 1.6796 2.1728 2.1728 2.4433 2.4433 3.7792 3.7792 3.8872 3.8872 4.2275 4.2275 4.5354 4.5354 4.7597 4.7597 5.2554 5.2554 5.5032 5.5032 5.6393 5.6393 5.8137 5.8137 6.2611 6.2611 6.4557 6.4557 7.3783 7.3783 10.3761 10.3761 12.2224 12.2224 13.6922 13.6922 14.0822 14.0822 k = 0.5291 0.1528-0.1569 ( 2864 PWs) bands (ev): -5.5087 -5.5087 -4.7849 -4.7849 1.6868 1.6868 2.1764 2.1764 2.4506 2.4506 3.7653 3.7653 3.8633 3.8633 4.2455 4.2455 4.5272 4.5272 4.7600 4.7600 5.2508 5.2508 5.5101 5.5101 5.6307 5.6307 5.8220 5.8220 6.2706 6.2706 6.4297 6.4297 7.4163 7.4163 10.2895 10.2895 12.2170 12.2170 13.7475 13.7475 14.0666 14.0666 k = 0.5349 0.1395-0.1569 ( 2856 PWs) bands (ev): -5.4994 -5.4994 -4.7842 -4.7842 1.6953 1.6953 2.1808 2.1808 2.4596 2.4596 3.7476 3.7476 3.8384 3.8384 4.2630 4.2630 4.5171 4.5171 4.7605 4.7605 5.2459 5.2459 5.5170 5.5170 5.6214 5.6214 5.8319 5.8319 6.2800 6.2800 6.4076 6.4076 7.4565 7.4565 10.1902 10.1902 12.2098 12.2098 13.8017 13.8017 14.0485 14.0485 k = 0.5408 0.1262-0.1569 ( 2854 PWs) bands (ev): -5.4886 -5.4886 -4.7835 -4.7835 1.7053 1.7053 2.1862 2.1862 2.4703 2.4703 3.7261 3.7261 3.8126 3.8126 4.2790 4.2790 4.5053 4.5053 4.7611 4.7611 5.2409 5.2409 5.5233 5.5233 5.6124 5.6124 5.8428 5.8428 6.2851 6.2851 6.3953 6.3953 7.4969 7.4969 10.0808 10.0808 12.2003 12.2003 13.8453 13.8453 14.0325 14.0325 k = 0.5466 0.1130-0.1569 ( 2854 PWs) bands (ev): -5.4762 -5.4762 -4.7827 -4.7827 1.7165 1.7165 2.1925 2.1925 2.4827 2.4827 3.7013 3.7013 3.7857 3.7857 4.2930 4.2930 4.4918 4.4918 4.7620 4.7620 5.2361 5.2361 5.5282 5.5282 5.6050 5.6050 5.8543 5.8543 6.2815 6.2815 6.3990 6.3990 7.5361 7.5361 9.9637 9.9637 12.1882 12.1882 13.8626 13.8626 14.0299 14.0299 k = 0.5524 0.0997-0.1569 ( 2856 PWs) bands (ev): -5.4623 -5.4623 -4.7818 -4.7818 1.7290 1.7290 2.1999 2.1999 2.4969 2.4969 3.6736 3.6736 3.7570 3.7570 4.3044 4.3044 4.4771 4.4771 4.7628 4.7628 5.2317 5.2317 5.5312 5.5312 5.6002 5.6002 5.8660 5.8660 6.2703 6.2703 6.4186 6.4186 7.5731 7.5731 9.8410 9.8410 12.1731 12.1731 13.8443 13.8443 14.0475 14.0475 k = 0.5582 0.0864-0.1569 ( 2858 PWs) bands (ev): -5.4470 -5.4470 -4.7807 -4.7807 1.7425 1.7425 2.2083 2.2083 2.5129 2.5129 3.6436 3.6436 3.7259 3.7259 4.3128 4.3128 4.4618 4.4618 4.7637 4.7637 5.2279 5.2279 5.5321 5.5321 5.5993 5.5993 5.8775 5.8775 6.2564 6.2564 6.4496 6.4496 7.6069 7.6069 9.7143 9.7143 12.1547 12.1547 13.8008 13.8008 14.0736 14.0736 k = 0.5641 0.0731-0.1569 ( 2854 PWs) bands (ev): -5.4303 -5.4303 -4.7796 -4.7796 1.7571 1.7571 2.2178 2.2178 2.5308 2.5308 3.6114 3.6114 3.6919 3.6919 4.3177 4.3177 4.4467 4.4467 4.7644 4.7644 5.2247 5.2247 5.5312 5.5312 5.6024 5.6024 5.8884 5.8884 6.2432 6.2432 6.4887 6.4887 7.6369 7.6369 9.5852 9.5852 12.1328 12.1328 13.7430 13.7430 14.0978 14.0978 k = 0.5699 0.0598-0.1569 ( 2853 PWs) bands (ev): -5.4123 -5.4123 -4.7784 -4.7784 1.7726 1.7726 2.2282 2.2282 2.5505 2.5505 3.5769 3.5769 3.6553 3.6553 4.3188 4.3188 4.4326 4.4326 4.7648 4.7648 5.2221 5.2221 5.5295 5.5295 5.6093 5.6093 5.8984 5.8984 6.2322 6.2322 6.5344 6.5344 7.6624 7.6624 9.4551 9.4551 12.1070 12.1070 13.6764 13.6764 14.1158 14.1158 k = 0.5757 0.0465-0.1569 ( 2853 PWs) bands (ev): -5.3931 -5.3931 -4.7770 -4.7770 1.7889 1.7889 2.2396 2.2396 2.5722 2.5722 3.5393 3.5393 3.6169 3.6169 4.3161 4.3161 4.4204 4.4204 4.7648 4.7648 5.2199 5.2199 5.5275 5.5275 5.6198 5.6198 5.9073 5.9073 6.2239 6.2239 6.5856 6.5856 7.6833 7.6833 9.3252 9.3252 12.0774 12.0774 13.6040 13.6040 14.1266 14.1266 k = 0.5815 0.0333-0.1569 ( 2859 PWs) bands (ev): -5.3728 -5.3728 -4.7756 -4.7756 1.8060 1.8060 2.2516 2.2516 2.5957 2.5957 3.4970 3.4970 3.5785 3.5785 4.3098 4.3098 4.4105 4.4105 4.7643 4.7643 5.2179 5.2179 5.5257 5.5257 5.6338 5.6338 5.9152 5.9152 6.2186 6.2186 6.6413 6.6413 7.6990 7.6990 9.1966 9.1966 12.0439 12.0439 13.5281 13.5281 14.1303 14.1303 k = 0.5873 0.0200-0.1569 ( 2857 PWs) bands (ev): -5.3515 -5.3515 -4.7740 -4.7740 1.8239 1.8239 2.2642 2.2642 2.6213 2.6213 3.4491 3.4491 3.5420 3.5420 4.3008 4.3008 4.4026 4.4026 4.7633 4.7633 5.2158 5.2158 5.5239 5.5239 5.6515 5.6515 5.9219 5.9219 6.2163 6.2163 6.7009 6.7009 7.7094 7.7094 9.0704 9.0704 12.0066 12.0066 13.4505 13.4505 14.1273 14.1273 k = 0.5932 0.0067-0.1569 ( 2859 PWs) bands (ev): -5.3292 -5.3292 -4.7724 -4.7724 1.8426 1.8426 2.2768 2.2768 2.6489 2.6489 3.3955 3.3955 3.5080 3.5080 4.2901 4.2901 4.3959 4.3959 4.7615 4.7615 5.2134 5.2134 5.5219 5.5219 5.6729 5.6729 5.9276 5.9276 6.2170 6.2170 6.7634 6.7634 7.7144 7.7144 8.9478 8.9478 11.9657 11.9657 13.3725 13.3725 14.1182 14.1182 k = 0.5990-0.0066-0.1569 ( 2863 PWs) bands (ev): -5.3062 -5.3062 -4.7707 -4.7707 1.8619 1.8619 2.2891 2.2891 2.6785 2.6785 3.3375 3.3375 3.4765 3.4765 4.2787 4.2787 4.3900 4.3900 4.7590 4.7590 5.2104 5.2104 5.5196 5.5196 5.6979 5.6979 5.9324 5.9324 6.2206 6.2206 6.8278 6.8278 7.7138 7.7138 8.8300 8.8300 11.9218 11.9218 13.2952 13.2952 14.1036 14.1036 k = 0.6048-0.0199-0.1569 ( 2863 PWs) bands (ev): -5.2825 -5.2825 -4.7688 -4.7688 1.8821 1.8821 2.3003 2.3003 2.7102 2.7102 3.2767 3.2767 3.4471 3.4471 4.2673 4.2673 4.3844 4.3844 4.7557 4.7557 5.2066 5.2066 5.5167 5.5167 5.7262 5.7262 5.9363 5.9363 6.2270 6.2270 6.8929 6.8929 7.7078 7.7078 8.7183 8.7183 11.8752 11.8752 13.2196 13.2196 14.0839 14.0839 k = 0.6106-0.0331-0.1569 ( 2867 PWs) bands (ev): -5.2582 -5.2582 -4.7669 -4.7669 1.9030 1.9030 2.3097 2.3097 2.7439 2.7439 3.2152 3.2152 3.4196 3.4196 4.2561 4.2561 4.3786 4.3786 4.7515 4.7515 5.2021 5.2021 5.5131 5.5131 5.7575 5.7575 5.9396 5.9396 6.2360 6.2360 6.9574 6.9574 7.6962 7.6962 8.6143 8.6143 11.8266 11.8266 13.1461 13.1461 14.0598 14.0598 k = 0.6165-0.0464-0.1569 ( 2869 PWs) bands (ev): -5.2335 -5.2335 -4.7648 -4.7648 1.9247 1.9247 2.3164 2.3164 2.7795 2.7795 3.1548 3.1548 3.3937 3.3937 4.2453 4.2453 4.3727 4.3727 4.7464 4.7464 5.1966 5.1966 5.5087 5.5087 5.7913 5.7913 5.9423 5.9423 6.2474 6.2474 7.0194 7.0194 7.6793 7.6793 8.5200 8.5200 11.7768 11.7768 13.0753 13.0753 14.0316 14.0316 k = 0.6223-0.0597-0.1569 ( 2869 PWs) bands (ev): -5.2086 -5.2086 -4.7626 -4.7626 1.9472 1.9472 2.3193 2.3193 2.8168 2.8168 3.0977 3.0977 3.3693 3.3693 4.2349 4.2349 4.3666 4.3666 4.7404 4.7404 5.1901 5.1901 5.5035 5.5035 5.8268 5.8268 5.9449 5.9449 6.2610 6.2610 7.0768 7.0768 7.6575 7.6575 8.4378 8.4378 11.7264 11.7264 13.0072 13.0072 13.9998 13.9998 k = 0.6281-0.0730-0.1569 ( 2873 PWs) bands (ev): -5.1836 -5.1836 -4.7603 -4.7603 1.9706 1.9706 2.3171 2.3171 2.8552 2.8552 3.0461 3.0461 3.3465 3.3465 4.2247 4.2247 4.3603 4.3603 4.7333 4.7333 5.1827 5.1827 5.4976 5.4976 5.8632 5.8632 5.9477 5.9477 6.2766 6.2766 7.1267 7.1267 7.6313 7.6313 8.3701 8.3701 11.6763 11.6763 12.9419 12.9419 13.9648 13.9648 k = 0.6339-0.0863-0.1569 ( 2877 PWs) bands (ev): -5.1587 -5.1587 -4.7579 -4.7579 1.9945 1.9945 2.3089 2.3089 2.8929 2.8929 3.0036 3.0036 3.3253 3.3253 4.2144 4.2144 4.3539 4.3539 4.7251 4.7251 5.1742 5.1742 5.4908 5.4908 5.8987 5.8987 5.9521 5.9521 6.2937 6.2937 7.1662 7.1662 7.6014 7.6014 8.3201 8.3201 11.6272 11.6272 12.8796 12.8796 13.9269 13.9269 k = 0.6398-0.0995-0.1569 ( 2875 PWs) bands (ev): -5.1340 -5.1340 -4.7554 -4.7554 2.0189 2.0189 2.2941 2.2941 2.9198 2.9198 2.9813 2.9813 3.3058 3.3058 4.2040 4.2040 4.3477 4.3477 4.7158 4.7158 5.1646 5.1646 5.4834 5.4834 5.9271 5.9271 5.9638 5.9638 6.3123 6.3123 7.1923 7.1923 7.5690 7.5690 8.2904 8.2904 11.5799 11.5799 12.8200 12.8200 13.8867 13.8867 k = 0.6456-0.1128-0.1569 ( 2879 PWs) bands (ev): -5.1097 -5.1097 -4.7528 -4.7528 2.0429 2.0429 2.2732 2.2732 2.9140 2.9140 3.0011 3.0011 3.2886 3.2886 4.1929 4.1929 4.3419 4.3419 4.7053 4.7053 5.1540 5.1540 5.4753 5.4753 5.9396 5.9396 5.9908 5.9908 6.3319 6.3319 7.2031 7.2031 7.5349 7.5349 8.2825 8.2825 11.5352 11.5352 12.7632 12.7632 13.8444 13.8444 k = 0.6514-0.1261-0.1569 ( 2877 PWs) bands (ev): -5.0860 -5.0860 -4.7500 -4.7500 2.0648 2.0648 2.2486 2.2486 2.8980 2.8980 3.0396 3.0396 3.2741 3.2741 4.1809 4.1809 4.3368 4.3368 4.6936 4.6936 5.1423 5.1423 5.4666 5.4666 5.9441 5.9441 6.0245 6.0245 6.3522 6.3522 7.1991 7.1991 7.4999 7.4999 8.2965 8.2965 11.4935 11.4935 12.7090 12.7090 13.8005 13.8005 k = 0.6572-0.1394-0.1569 ( 2879 PWs) bands (ev): -5.0631 -5.0631 -4.7471 -4.7471 2.0801 2.0801 2.2260 2.2260 2.8863 2.8863 3.0797 3.0797 3.2638 3.2638 4.1676 4.1676 4.3326 4.3326 4.6807 4.6807 5.1296 5.1296 5.4575 5.4575 5.9468 5.9468 6.0579 6.0579 6.3730 6.3730 7.1830 7.1830 7.4643 7.4643 8.3304 8.3304 11.4555 11.4555 12.6574 12.6574 13.7554 13.7554 k = 0.6630-0.1527-0.1569 ( 2875 PWs) bands (ev): -5.0412 -5.0412 -4.7440 -4.7440 2.0797 2.0797 2.2163 2.2163 2.8799 2.8799 3.1154 3.1154 3.2610 3.2610 4.1527 4.1527 4.3296 4.3296 4.6664 4.6664 5.1158 5.1158 5.4482 5.4482 5.9489 5.9489 6.0887 6.0887 6.3942 6.3942 7.1588 7.1588 7.4283 7.4283 8.3809 8.3809 11.4218 11.4218 12.6082 12.6082 13.7094 13.7094 k = 0.6689-0.1660-0.1569 ( 2877 PWs) bands (ev): -5.0205 -5.0205 -4.7408 -4.7408 2.0586 2.0586 2.2263 2.2263 2.8779 2.8779 3.1403 3.1403 3.2713 3.2713 4.1358 4.1358 4.3282 4.3282 4.6509 4.6509 5.1011 5.1011 5.4388 5.4388 5.9509 5.9509 6.1152 6.1152 6.4158 6.4158 7.1308 7.1308 7.3924 7.3924 8.4446 8.4446 11.3926 11.3926 12.5616 12.5616 13.6630 13.6630 k = 0.6747-0.1792-0.1569 ( 2877 PWs) bands (ev): -5.0012 -5.0012 -4.7375 -4.7375 2.0242 2.0242 2.2501 2.2501 2.8792 2.8792 3.1505 3.1505 3.2975 3.2975 4.1167 4.1167 4.3285 4.3285 4.6340 4.6340 5.0855 5.0855 5.4295 5.4295 5.9529 5.9529 6.1363 6.1363 6.4376 6.4376 7.1025 7.1025 7.3573 7.3573 8.5181 8.5181 11.3685 11.3685 12.5173 12.5173 13.6166 13.6166 k = 0.6805-0.1925-0.1569 ( 2879 PWs) bands (ev): -4.9834 -4.9834 -4.7340 -4.7340 1.9847 1.9847 2.2809 2.2809 2.8827 2.8827 3.1503 3.1503 3.3350 3.3350 4.0953 4.0953 4.3306 4.3306 4.6159 4.6159 5.0693 5.0693 5.4204 5.4204 5.9549 5.9549 6.1511 6.1511 6.4597 6.4597 7.0764 7.0764 7.3241 7.3241 8.5988 8.5988 11.3497 11.3497 12.4755 12.4755 13.5706 13.5706 k = 0.6863-0.2058-0.1569 ( 2879 PWs) bands (ev): -4.9674 -4.9674 -4.7303 -4.7303 1.9444 1.9444 2.3157 2.3157 2.8875 2.8875 3.1452 3.1452 3.3776 3.3776 4.0717 4.0717 4.3345 4.3345 4.5964 4.5964 5.0525 5.0525 5.4119 5.4119 5.9569 5.9569 6.1591 6.1591 6.4816 6.4816 7.0541 7.0541 7.2940 7.2940 8.6846 8.6846 11.3366 11.3366 12.4362 12.4362 13.5253 13.5253 k = 0.6922-0.2191-0.1569 ( 2879 PWs) bands (ev): -4.9533 -4.9533 -4.7265 -4.7265 1.9055 1.9055 2.3529 2.3529 2.8928 2.8928 3.1383 3.1383 3.4217 3.4217 4.0457 4.0457 4.3401 4.3401 4.5758 4.5758 5.0354 5.0354 5.4041 5.4041 5.9587 5.9587 6.1607 6.1607 6.5027 6.5027 7.0365 7.0365 7.2679 7.2679 8.7737 8.7737 11.3294 11.3294 12.3993 12.3993 13.4812 13.4812 k = 0.6980-0.2324-0.1569 ( 2877 PWs) bands (ev): -4.9413 -4.9413 -4.7224 -4.7224 1.8693 1.8693 2.3918 2.3918 2.8983 2.8983 3.1308 3.1308 3.4651 3.4651 4.0178 4.0178 4.3473 4.3473 4.5542 4.5542 5.0183 5.0183 5.3972 5.3972 5.9602 5.9602 6.1567 6.1567 6.5221 6.5221 7.0240 7.0240 7.2466 7.2466 8.8647 8.8647 11.3282 11.3282 12.3649 12.3649 13.4386 13.4386 k = 0.3020-0.6889 0.0000 ( 2877 PWs) bands (ev): -4.9413 -4.9413 -4.7224 -4.7224 1.8693 1.8693 2.3918 2.3918 2.8983 2.8983 3.1308 3.1308 3.4651 3.4651 4.0178 4.0178 4.3473 4.3473 4.5542 4.5542 5.0183 5.0183 5.3972 5.3972 5.9602 5.9602 6.1567 6.1567 6.5221 6.5221 7.0240 7.0240 7.2466 7.2466 8.8647 8.8647 11.3282 11.3282 12.3649 12.3649 13.4386 13.4386 k = 0.2962-0.6756 0.0000 ( 2875 PWs) bands (ev): -4.9315 -4.9315 -4.7182 -4.7182 1.8367 1.8367 2.4319 2.4319 2.9032 2.9032 3.1235 3.1235 3.5065 3.5065 3.9882 3.9882 4.3554 4.3554 4.5320 4.5320 5.0016 5.0016 5.3914 5.3914 5.9611 5.9611 6.1488 6.1488 6.5388 6.5388 7.0169 7.0169 7.2306 7.2306 8.9563 8.9563 11.3334 11.3334 12.3331 12.3331 13.3977 13.3977 k = 0.2904-0.6624 0.0000 ( 2873 PWs) bands (ev): -4.9241 -4.9241 -4.7138 -4.7138 1.8084 1.8084 2.4729 2.4729 2.9073 2.9073 3.1168 3.1168 3.5448 3.5448 3.9577 3.9577 4.3636 4.3636 4.5099 4.5099 4.9855 4.9855 5.3870 5.3870 5.9610 5.9610 6.1385 6.1385 6.5519 6.5519 7.0151 7.0151 7.2199 7.2199 9.0477 9.0477 11.3451 11.3451 12.3040 12.3040 13.3586 13.3586 k = 0.2846-0.6491 0.0000 ( 2875 PWs) bands (ev): -4.9192 -4.9192 -4.7092 -4.7092 1.7847 1.7847 2.5141 2.5141 2.9101 2.9101 3.1111 3.1111 3.5785 3.5785 3.9271 3.9271 4.3703 4.3703 4.4894 4.4894 4.9703 4.9703 5.3841 5.3841 5.9596 5.9596 6.1276 6.1276 6.5612 6.5612 7.0184 7.0184 7.2139 7.2139 9.1380 9.1380 11.3633 11.3633 12.2774 12.2774 13.3210 13.3210 k = 0.2788-0.6359 0.0000 ( 2871 PWs) bands (ev): -4.9170 -4.9170 -4.7044 -4.7044 1.7661 1.7661 2.5552 2.5552 2.9111 2.9111 3.1069 3.1069 3.6060 3.6060 3.8980 3.8980 4.3726 4.3726 4.4732 4.4732 4.9564 4.9564 5.3828 5.3828 5.9564 5.9564 6.1179 6.1179 6.5669 6.5669 7.0264 7.0264 7.2121 7.2121 9.2264 9.2264 11.3883 11.3883 12.2536 12.2536 13.2840 13.2840 k = 0.2730-0.6226 0.0000 ( 2873 PWs) bands (ev): -4.9174 -4.9174 -4.6994 -4.6994 1.7528 1.7528 2.5955 2.5955 2.9096 2.9096 3.1050 3.1050 3.6249 3.6249 3.8724 3.8724 4.3667 4.3667 4.4649 4.4649 4.9442 4.9442 5.3833 5.3833 5.9513 5.9513 6.1105 6.1105 6.5696 6.5696 7.0381 7.0381 7.2137 7.2137 9.3122 9.3122 11.4200 11.4200 12.2324 12.2324 13.2452 13.2452 k = 0.2672-0.6094 0.0000 ( 2871 PWs) bands (ev): -4.9205 -4.9205 -4.6942 -4.6942 1.7449 1.7449 2.6343 2.6343 2.9051 2.9051 3.1061 3.1061 3.6326 3.6326 3.8530 3.8530 4.3520 4.3520 4.4652 4.4652 4.9339 4.9339 5.3854 5.3854 5.9446 5.9446 6.1061 6.1061 6.5704 6.5704 7.0524 7.0524 7.2180 7.2180 9.3945 9.3945 11.4584 11.4584 12.2141 12.2141 13.2006 13.2006 k = 0.2614-0.5961 0.0000 ( 2871 PWs) bands (ev): -4.9264 -4.9264 -4.6887 -4.6887 1.7425 1.7425 2.6706 2.6706 2.8969 2.8969 3.1111 3.1111 3.6277 3.6277 3.8413 3.8413 4.3321 4.3321 4.4709 4.4709 4.9257 4.9257 5.3892 5.3892 5.9370 5.9370 6.1049 6.1049 6.5703 6.5703 7.0683 7.0683 7.2246 7.2246 9.4727 9.4727 11.5034 11.5034 12.1986 12.1986 13.1458 13.1458 k = 0.2556-0.5829 0.0000 ( 2871 PWs) bands (ev): -4.9350 -4.9350 -4.6830 -4.6830 1.7457 1.7457 2.7036 2.7036 2.8846 2.8846 3.1207 3.1207 3.6116 3.6116 3.8355 3.8355 4.3109 4.3109 4.4786 4.4786 4.9198 4.9198 5.3943 5.3943 5.9296 5.9296 6.1065 6.1065 6.5703 6.5703 7.0844 7.0844 7.2329 7.2329 9.5459 9.5459 11.5548 11.5548 12.1859 12.1859 13.0808 13.0808 k = 0.2497-0.5697 0.0000 ( 2867 PWs) bands (ev): -4.9464 -4.9464 -4.6771 -4.6771 1.7544 1.7544 2.7322 2.7322 2.8682 2.8682 3.1351 3.1351 3.5883 3.5883 3.8318 3.8318 4.2913 4.2913 4.4864 4.4864 4.9162 4.9162 5.4004 5.4004 5.9234 5.9234 6.1104 6.1104 6.5713 6.5713 7.1002 7.1002 7.2428 7.2428 9.6137 9.6137 11.6122 11.6122 12.1763 12.1763 13.0103 13.0103 k = 0.2439-0.5564 0.0000 ( 2869 PWs) bands (ev): -4.9604 -4.9604 -4.6709 -4.6709 1.7685 1.7685 2.7554 2.7554 2.8481 2.8481 3.1540 3.1540 3.5619 3.5619 3.8263 3.8263 4.2755 4.2755 4.4933 4.4933 4.9148 4.9148 5.4070 5.4070 5.9195 5.9195 6.1161 6.1161 6.5735 6.5735 7.1150 7.1150 7.2538 7.2538 9.6752 9.6752 11.6749 11.6749 12.1699 12.1699 12.9391 12.9391 k = 0.2381-0.5432 0.0000 ( 2867 PWs) bands (ev): -4.9771 -4.9771 -4.6646 -4.6646 1.7877 1.7877 2.7714 2.7714 2.8257 2.8257 3.1764 3.1764 3.5357 3.5357 3.8165 3.8165 4.2649 4.2649 4.4990 4.4990 4.9154 4.9154 5.4137 5.4137 5.9184 5.9184 6.1232 6.1232 6.5774 6.5774 7.1288 7.1288 7.2656 7.2656 9.7299 9.7299 11.7418 11.7418 12.1673 12.1673 12.8703 12.8703 k = 0.2323-0.5299 0.0000 ( 2863 PWs) bands (ev): -4.9962 -4.9962 -4.6580 -4.6580 1.8119 1.8119 2.7723 2.7723 2.8091 2.8091 3.2003 3.2003 3.5128 3.5128 3.8013 3.8013 4.2602 4.2602 4.5035 4.5035 4.9178 4.9178 5.4199 5.4199 5.9207 5.9207 6.1314 6.1314 6.5829 6.5829 7.1417 7.1417 7.2779 7.2779 9.7773 9.7773 11.8107 11.8107 12.1697 12.1697 12.8058 12.8058 k = 0.2265-0.5167 0.0000 ( 2859 PWs) bands (ev): -5.0177 -5.0177 -4.6512 -4.6512 1.8406 1.8406 2.7489 2.7489 2.8080 2.8080 3.2230 3.2230 3.4961 3.4961 3.7812 3.7812 4.2613 4.2613 4.5068 4.5068 4.9217 4.9217 5.4252 5.4252 5.9266 5.9266 6.1405 6.1405 6.5898 6.5898 7.1542 7.1542 7.2905 7.2905 9.8170 9.8170 11.8775 11.8775 12.1800 12.1800 12.7472 12.7472 k = 0.2207-0.5034 0.0000 ( 2857 PWs) bands (ev): -5.0414 -5.0414 -4.6443 -4.6443 1.8733 1.8733 2.7145 2.7145 2.8099 2.8099 3.2409 3.2409 3.4885 3.4885 3.7575 3.7575 4.2675 4.2675 4.5093 4.5093 4.9268 4.9268 5.4294 5.4294 5.9359 5.9359 6.1505 6.1505 6.5977 6.5977 7.1668 7.1668 7.3030 7.3030 9.8487 9.8487 11.9349 11.9349 12.2038 12.2038 12.6961 12.6961 k = 0.2149-0.4902 0.0000 ( 2857 PWs) bands (ev): -5.0672 -5.0672 -4.6372 -4.6372 1.9095 1.9095 2.6754 2.6754 2.8095 2.8095 3.2509 3.2509 3.4921 3.4921 3.7323 3.7323 4.2778 4.2778 4.5115 4.5115 4.9328 4.9328 5.4323 5.4323 5.9481 5.9481 6.1613 6.1613 6.6063 6.6063 7.1795 7.1795 7.3159 7.3159 9.8721 9.8721 11.9741 11.9741 12.2476 12.2476 12.6544 12.6544 k = 0.2091-0.4769 0.0000 ( 2857 PWs) bands (ev): -5.0950 -5.0950 -4.6299 -4.6299 1.9485 1.9485 2.6329 2.6329 2.8063 2.8063 3.2518 3.2518 3.5059 3.5059 3.7085 3.7085 4.2911 4.2911 4.5137 4.5137 4.9395 4.9395 5.4341 5.4341 5.9627 5.9627 6.1730 6.1730 6.6153 6.6153 7.1923 7.1923 7.3296 7.3296 9.8873 9.8873 11.9912 11.9912 12.3117 12.3117 12.6242 12.6242 k = 0.2033-0.4637 0.0000 ( 2853 PWs) bands (ev): -5.1244 -5.1244 -4.6224 -4.6224 1.9891 1.9891 2.5880 2.5880 2.8010 2.8010 3.2453 3.2453 3.5253 3.5253 3.6897 3.6897 4.3063 4.3063 4.5167 4.5167 4.9467 4.9467 5.4349 5.4349 5.9788 5.9788 6.1856 6.1856 6.6243 6.6243 7.2045 7.2045 7.3452 7.3452 9.8943 9.8943 11.9904 11.9904 12.3865 12.3865 12.6090 12.6090 k = 0.1975-0.4504 0.0000 ( 2849 PWs) bands (ev): -5.1555 -5.1555 -4.6149 -4.6149 2.0302 2.0302 2.5414 2.5414 2.7944 2.7944 3.2333 3.2333 3.5432 3.5432 3.6815 3.6815 4.3225 4.3225 4.5208 4.5208 4.9544 4.9544 5.4351 5.4351 5.9956 5.9956 6.1989 6.1989 6.6336 6.6336 7.2147 7.2147 7.3643 7.3643 9.8933 9.8933 11.9766 11.9766 12.4557 12.4557 12.6145 12.6145 k = 0.1917-0.4372 0.0000 ( 2849 PWs) bands (ev): -5.1878 -5.1878 -4.6072 -4.6072 2.0698 2.0698 2.4939 2.4939 2.7879 2.7879 3.2174 3.2174 3.5527 3.5527 3.6893 3.6893 4.3388 4.3388 4.5268 4.5268 4.9624 4.9624 5.4349 5.4349 6.0121 6.0121 6.2130 6.2130 6.6432 6.6432 7.2216 7.2216 7.3881 7.3881 9.8848 9.8848 11.9536 11.9536 12.5011 12.5011 12.6418 12.6418 k = 0.1859-0.4239 0.0000 ( 2851 PWs) bands (ev): -5.2214 -5.2214 -4.5994 -4.5994 2.1056 2.1056 2.4469 2.4469 2.7829 2.7829 3.1984 3.1984 3.5539 3.5539 3.7121 3.7121 4.3543 4.3543 4.5353 4.5353 4.9708 4.9708 5.4347 5.4347 6.0278 6.0278 6.2275 6.2275 6.6539 6.6539 7.2246 7.2246 7.4172 7.4172 9.8691 9.8691 11.9239 11.9239 12.5227 12.5227 12.6634 12.6634 k = 0.1801-0.4107 0.0000 ( 2843 PWs) bands (ev): -5.2559 -5.2559 -4.5915 -4.5915 2.1338 2.1338 2.4024 2.4024 2.7813 2.7813 3.1768 3.1768 3.5525 3.5525 3.7437 3.7437 4.3684 4.3684 4.5467 4.5467 4.9796 4.9796 5.4348 5.4348 6.0420 6.0420 6.2417 6.2417 6.6663 6.6663 7.2237 7.2237 7.4516 7.4516 9.8470 9.8470 11.8894 11.8894 12.5264 12.5264 12.6621 12.6621 k = 0.1742-0.3974 0.0000 ( 2839 PWs) bands (ev): -5.2912 -5.2912 -4.5835 -4.5835 2.1495 2.1495 2.3638 2.3638 2.7848 2.7848 3.1532 3.1532 3.5527 3.5527 3.7793 3.7793 4.3807 4.3807 4.5613 4.5613 4.9888 4.9888 5.4356 5.4356 6.0543 6.0543 6.2553 6.2553 6.6811 6.6811 7.2196 7.2196 7.4902 7.4902 9.8191 9.8191 11.8517 11.8517 12.5049 12.5049 12.6656 12.6656 k = 0.1684-0.3842 0.0000 ( 2839 PWs) bands (ev): -5.3271 -5.3271 -4.5755 -4.5755 2.1468 2.1468 2.3351 2.3351 2.7949 2.7949 3.1285 3.1285 3.5563 3.5563 3.8161 3.8161 4.3913 4.3913 4.5789 4.5789 4.9985 4.9985 5.4373 5.4373 6.0645 6.0645 6.2676 6.2676 6.6985 6.6985 7.2133 7.2133 7.5320 7.5320 9.7862 9.7862 11.8117 11.8117 12.4604 12.4604 12.6883 12.6883 k = 0.1626-0.3709 0.0000 ( 2845 PWs) bands (ev): -5.3635 -5.3635 -4.5675 -4.5675 2.1243 2.1243 2.3170 2.3170 2.8120 2.8120 3.1038 3.1038 3.5640 3.5640 3.8528 3.8528 4.4004 4.4004 4.5991 4.5991 5.0091 5.0091 5.4404 5.4404 6.0725 6.0725 6.2782 6.2782 6.7185 6.7185 7.2061 7.2061 7.5761 7.5761 9.7490 9.7490 11.7705 11.7705 12.4049 12.4049 12.7247 12.7247 k = 0.1568-0.3577 0.0000 ( 2847 PWs) bands (ev): -5.4001 -5.4001 -4.5595 -4.5595 2.0871 2.0871 2.3044 2.3044 2.8347 2.8347 3.0808 3.0808 3.5755 3.5755 3.8888 3.8888 4.4086 4.4086 4.6211 4.6211 5.0205 5.0205 5.4451 5.4451 6.0782 6.0782 6.2871 6.2871 6.7399 6.7399 7.1996 7.1996 7.6212 7.6212 9.7087 9.7087 11.7286 11.7286 12.3456 12.3456 12.7699 12.7699 k = 0.1510-0.3444 0.0000 ( 2847 PWs) bands (ev): -5.4367 -5.4367 -4.5515 -4.5515 2.0418 2.0418 2.2918 2.2918 2.8594 2.8594 3.0627 3.0627 3.5907 3.5907 3.9235 3.9235 4.4164 4.4164 4.6442 4.6442 5.0332 5.0332 5.4517 5.4517 6.0818 6.0818 6.2946 6.2946 6.7608 6.7608 7.1959 7.1959 7.6667 7.6667 9.6660 9.6660 11.6864 11.6864 12.2852 12.2852 12.8217 12.8217 k = 0.1452-0.3312 0.0000 ( 2845 PWs) bands (ev): -5.4732 -5.4732 -4.5435 -4.5435 1.9926 1.9926 2.2768 2.2768 2.8793 2.8793 3.0546 3.0546 3.6092 3.6092 3.9568 3.9568 4.4243 4.4243 4.6679 4.6679 5.0472 5.0472 5.4606 5.4606 6.0832 6.0832 6.3012 6.3012 6.7785 6.7785 7.1974 7.1974 7.7116 7.7116 9.6221 9.6221 11.6442 11.6442 12.2249 12.2249 12.8787 12.8787 k = 0.1394-0.3179 0.0000 ( 2845 PWs) bands (ev): -5.5095 -5.5095 -4.5357 -4.5357 1.9417 1.9417 2.2590 2.2590 2.8867 2.8867 3.0623 3.0623 3.6305 3.6305 3.9885 3.9885 4.4328 4.4328 4.6914 4.6914 5.0628 5.0628 5.4722 5.4722 6.0826 6.0826 6.3072 6.3072 6.7900 6.7900 7.2068 7.2068 7.7551 7.7551 9.5779 9.5779 11.6021 11.6021 12.1653 12.1653 12.9400 12.9400 k = 0.1336-0.3047 0.0000 ( 2843 PWs) bands (ev): -5.5454 -5.5454 -4.5279 -4.5279 1.8902 1.8902 2.2388 2.2388 2.8799 2.8799 3.0859 3.0859 3.6541 3.6541 4.0185 4.0185 4.4422 4.4422 4.7145 4.7145 5.0800 5.0800 5.4871 5.4871 6.0804 6.0804 6.3131 6.3131 6.7929 6.7929 7.2257 7.2257 7.7967 7.7967 9.5348 9.5348 11.5603 11.5603 12.1065 12.1065 13.0050 13.0050 k = 0.1278-0.2915 0.0000 ( 2845 PWs) bands (ev): -5.5807 -5.5807 -4.5202 -4.5202 1.8390 1.8390 2.2170 2.2170 2.8639 2.8639 3.1192 3.1192 3.6797 3.6797 4.0466 4.0466 4.4528 4.4528 4.7368 4.7368 5.0990 5.0990 5.5056 5.5056 6.0768 6.0768 6.3192 6.3192 6.7864 6.7864 7.2539 7.2539 7.8358 7.8358 9.4937 9.4937 11.5189 11.5189 12.0485 12.0485 13.0729 13.0729 k = 0.1220-0.2782 0.0000 ( 2847 PWs) bands (ev): -5.6153 -5.6153 -4.5126 -4.5126 1.7886 1.7886 2.1941 2.1941 2.8434 2.8434 3.1561 3.1561 3.7065 3.7065 4.0727 4.0727 4.4648 4.4648 4.7583 4.7583 5.1195 5.1195 5.5285 5.5285 6.0721 6.0721 6.3256 6.3256 6.7712 6.7712 7.2900 7.2900 7.8718 7.8718 9.4560 9.4560 11.4779 11.4779 11.9914 11.9914 13.1428 13.1428 k = 0.1162-0.2650 0.0000 ( 2839 PWs) bands (ev): -5.6492 -5.6492 -4.5053 -4.5053 1.7392 1.7392 2.1708 2.1708 2.8212 2.8212 3.1932 3.1932 3.7342 3.7342 4.0968 4.0968 4.4782 4.4782 4.7789 4.7789 5.1412 5.1412 5.5564 5.5564 6.0669 6.0669 6.3324 6.3324 6.7488 6.7488 7.3315 7.3315 7.9042 7.9042 9.4231 9.4231 11.4373 11.4373 11.9352 11.9352 13.2140 13.2140 k = 0.1104-0.2517 0.0000 ( 2837 PWs) bands (ev): -5.6820 -5.6820 -4.4981 -4.4981 1.6911 1.6911 2.1474 2.1474 2.7984 2.7984 3.2288 3.2288 3.7620 3.7620 4.1188 4.1188 4.4930 4.4930 4.7988 4.7988 5.1639 5.1639 5.5901 5.5901 6.0613 6.0613 6.3395 6.3395 6.7209 6.7209 7.3754 7.3754 7.9326 7.9326 9.3962 9.3962 11.3971 11.3971 11.8796 11.8796 13.2854 13.2854 k = 0.1045-0.2385 0.0000 ( 2843 PWs) bands (ev): -5.7138 -5.7138 -4.4911 -4.4911 1.6446 1.6446 2.1243 2.1243 2.7759 2.7759 3.2619 3.2619 3.7894 3.7894 4.1386 4.1386 4.5089 4.5089 4.8181 4.8181 5.1869 5.1869 5.6300 5.6300 6.0559 6.0559 6.3467 6.3467 6.6890 6.6890 7.4195 7.4195 7.9566 7.9566 9.3769 9.3769 11.3575 11.3575 11.8247 11.8247 13.3559 13.3559 k = 0.0987-0.2252 0.0000 ( 2845 PWs) bands (ev): -5.7445 -5.7445 -4.4843 -4.4843 1.5998 1.5998 2.1017 2.1017 2.7539 2.7539 3.2921 3.2921 3.8158 3.8158 4.1562 4.1562 4.5257 4.5257 4.8370 4.8370 5.2100 5.2100 5.6767 5.6767 6.0507 6.0507 6.3540 6.3540 6.6545 6.6545 7.4614 7.4614 7.9760 7.9760 9.3664 9.3664 11.3184 11.3184 11.7703 11.7703 13.4244 13.4244 k = 0.0929-0.2120 0.0000 ( 2841 PWs) bands (ev): -5.7739 -5.7739 -4.4778 -4.4778 1.5569 1.5569 2.0800 2.0800 2.7328 2.7328 3.3194 3.3194 3.8408 3.8408 4.1718 4.1718 4.5431 4.5431 4.8554 4.8554 5.2328 5.2328 5.7304 5.7304 6.0462 6.0462 6.3609 6.3609 6.6184 6.6184 7.4992 7.4992 7.9902 7.9902 9.3660 9.3660 11.2800 11.2800 11.7164 11.7164 13.4897 13.4897 k = 0.0871-0.1987 0.0000 ( 2837 PWs) bands (ev): -5.8020 -5.8020 -4.4716 -4.4716 1.5160 1.5160 2.0592 2.0592 2.7127 2.7127 3.3436 3.3436 3.8641 3.8641 4.1854 4.1854 4.5607 4.5607 4.8733 4.8733 5.2550 5.2550 5.7910 5.7910 6.0424 6.0424 6.3670 6.3670 6.5820 6.5820 7.5316 7.5316 7.9991 7.9991 9.3766 9.3766 11.2423 11.2423 11.6627 11.6627 13.5504 13.5504 k = 0.0813-0.1855 0.0000 ( 2839 PWs) bands (ev): -5.8286 -5.8286 -4.4657 -4.4657 1.4774 1.4774 2.0394 2.0394 2.6936 2.6936 3.3651 3.3651 3.8854 3.8854 4.1973 4.1973 4.5783 4.5783 4.8907 4.8907 5.2765 5.2765 5.8580 5.8580 6.0397 6.0397 6.3711 6.3711 6.5470 6.5470 7.5574 7.5574 8.0024 8.0024 9.3990 9.3990 11.2055 11.2055 11.6093 11.6093 13.6053 13.6053 k = 0.0755-0.1722 0.0000 ( 2839 PWs) bands (ev): -5.8537 -5.8537 -4.4601 -4.4601 1.4409 1.4409 2.0208 2.0208 2.6757 2.6757 3.3840 3.3840 3.9046 3.9046 4.2075 4.2075 4.5958 4.5958 4.9072 4.9072 5.2974 5.2974 5.9299 5.9299 6.0389 6.0389 6.3714 6.3714 6.5158 6.5158 7.5763 7.5763 7.9997 7.9997 9.4332 9.4332 11.1697 11.1697 11.5558 11.5558 13.6534 13.6534 k = 0.0697-0.1590 0.0000 ( 2837 PWs) bands (ev): -5.8772 -5.8772 -4.4548 -4.4548 1.4069 1.4069 2.0035 2.0035 2.6589 2.6589 3.4005 3.4005 3.9217 3.9217 4.2163 4.2163 4.6129 4.6129 4.9229 4.9229 5.3174 5.3174 5.9996 5.9996 6.0461 6.0461 6.3646 6.3646 6.4926 6.4926 7.5883 7.5883 7.9910 7.9910 9.4788 9.4788 11.1351 11.1351 11.5022 11.5022 13.6939 13.6939 k = 0.0639-0.1457 0.0000 ( 2841 PWs) bands (ev): -5.8991 -5.8991 -4.4499 -4.4499 1.3752 1.3752 1.9874 1.9874 2.6434 2.6434 3.4148 3.4148 3.9368 3.9368 4.2239 4.2239 4.6296 4.6296 4.9374 4.9374 5.3368 5.3368 6.0258 6.0258 6.1006 6.1006 6.3483 6.3483 6.4811 6.4811 7.5938 7.5938 7.9760 7.9760 9.5349 9.5349 11.1020 11.1020 11.4483 11.4483 13.7265 13.7265 k = 0.0581-0.1325 0.0000 ( 2841 PWs) bands (ev): -5.9193 -5.9193 -4.4454 -4.4454 1.3461 1.3461 1.9727 1.9727 2.6292 2.6292 3.4272 3.4272 3.9499 3.9499 4.2302 4.2302 4.6459 4.6459 4.9507 4.9507 5.3555 5.3555 6.0291 6.0291 6.1783 6.1783 6.3250 6.3250 6.4817 6.4817 7.5937 7.5937 7.9548 7.9548 9.6004 9.6004 11.0705 11.0705 11.3938 11.3938 13.7513 13.7513 k = 0.0523-0.1192 0.0000 ( 2849 PWs) bands (ev): -5.9377 -5.9377 -4.4412 -4.4412 1.3196 1.3196 1.9594 1.9594 2.6163 2.6163 3.4378 3.4378 3.9612 3.9612 4.2356 4.2356 4.6615 4.6615 4.9627 4.9627 5.3735 5.3735 6.0306 6.0306 6.2430 6.2430 6.3096 6.3096 6.4936 6.4936 7.5889 7.5889 7.9275 7.9275 9.6736 9.6736 11.0409 11.0409 11.3386 11.3386 13.7687 13.7687 k = 0.0465-0.1060 0.0000 ( 2851 PWs) bands (ev): -5.9543 -5.9543 -4.4375 -4.4375 1.2958 1.2958 1.9474 1.9474 2.6047 2.6047 3.4468 3.4468 3.9708 3.9708 4.2401 4.2401 4.6763 4.6763 4.9733 4.9733 5.3907 5.3907 6.0323 6.0323 6.2425 6.2425 6.3481 6.3481 6.5203 6.5203 7.5805 7.5805 7.8944 7.8944 9.7528 9.7528 11.0134 11.0134 11.2826 11.2826 13.7797 13.7797 k = 0.0407-0.0927 0.0000 ( 2851 PWs) bands (ev): -5.9690 -5.9690 -4.4341 -4.4341 1.2746 1.2746 1.9368 1.9368 2.5944 2.5944 3.4544 3.4544 3.9788 3.9788 4.2438 4.2438 4.6901 4.6901 4.9826 4.9826 5.4069 5.4069 6.0341 6.0341 6.2145 6.2145 6.3943 6.3943 6.5693 6.5693 7.5695 7.5695 7.8561 7.8561 9.8360 9.8360 10.9885 10.9885 11.2258 11.2258 13.7856 13.7856 k = 0.0348-0.0795 0.0000 ( 2851 PWs) bands (ev): -5.9819 -5.9819 -4.4312 -4.4312 1.2562 1.2562 1.9276 1.9276 2.5854 2.5854 3.4607 3.4607 3.9854 3.9854 4.2468 4.2468 4.7028 4.7028 4.9906 4.9906 5.4221 5.4221 6.0364 6.0364 6.1847 6.1847 6.4225 6.4225 6.6393 6.6393 7.5567 7.5567 7.8135 7.8135 9.9210 9.9210 10.9662 10.9662 11.1683 11.1683 13.7875 13.7875 k = 0.0290-0.0662 0.0000 ( 2857 PWs) bands (ev): -5.9928 -5.9928 -4.4287 -4.4287 1.2405 1.2405 1.9199 1.9199 2.5778 2.5778 3.4658 3.4658 3.9908 3.9908 4.2493 4.2493 4.7141 4.7141 4.9973 4.9973 5.4359 5.4359 6.0389 6.0389 6.1564 6.1564 6.4389 6.4389 6.7194 6.7194 7.5426 7.5426 7.7681 7.7681 10.0054 10.0054 10.9469 10.9469 11.1108 11.1108 13.7867 13.7867 k = 0.0232-0.0530 0.0000 ( 2859 PWs) bands (ev): -6.0018 -6.0018 -4.4267 -4.4267 1.2276 1.2276 1.9135 1.9135 2.5716 2.5716 3.4698 3.4698 3.9950 3.9950 4.2511 4.2511 4.7237 4.7237 5.0027 5.0027 5.4480 5.4480 6.0418 6.0418 6.1309 6.1309 6.4492 6.4492 6.8006 6.8006 7.5272 7.5272 7.7224 7.7224 10.0862 10.0862 10.9308 10.9308 11.0546 11.0546 13.7845 13.7845 k = 0.0174-0.0397 0.0000 ( 2859 PWs) bands (ev): -6.0088 -6.0088 -4.4251 -4.4251 1.2176 1.2176 1.9086 1.9086 2.5668 2.5668 3.4729 3.4729 3.9981 3.9981 4.2526 4.2526 4.7315 4.7315 5.0068 5.0068 5.4580 5.4580 6.0452 6.0452 6.1090 6.1090 6.4562 6.4562 6.8766 6.8766 7.5103 7.5103 7.6801 7.6801 10.1596 10.1596 10.9181 10.9181 11.0021 11.0021 13.7817 13.7817 k = 0.0116-0.0265 0.0000 ( 2857 PWs) bands (ev): -6.0138 -6.0138 -4.4239 -4.4239 1.2104 1.2104 1.9050 1.9050 2.5633 2.5633 3.4750 3.4750 4.0003 4.0003 4.2535 4.2535 4.7372 4.7372 5.0098 5.0098 5.4656 5.4656 6.0493 6.0493 6.0912 6.0912 6.4608 6.4608 6.9410 6.9410 7.4921 7.4921 7.6462 7.6462 10.2202 10.2202 10.9088 10.9088 10.9573 10.9573 13.7792 13.7792 k = 0.0058-0.0132 0.0000 ( 2857 PWs) bands (ev): -6.0168 -6.0168 -4.4232 -4.4232 1.2061 1.2061 1.9029 1.9029 2.5612 2.5612 3.4763 3.4763 4.0016 4.0016 4.2541 4.2541 4.7407 4.7407 5.0115 5.0115 5.4703 5.4703 6.0541 6.0541 6.0778 6.0778 6.4634 6.4634 6.9859 6.9859 7.4760 7.4760 7.6249 7.6249 10.2614 10.2614 10.9033 10.9033 10.9260 10.9260 13.7775 13.7775 k = 0.0000 0.0000 0.0000 ( 2857 PWs) bands (ev): -6.0178 -6.0178 -4.4230 -4.4230 1.2047 1.2047 1.9022 1.9022 2.5605 2.5605 3.4767 3.4767 4.0021 4.0021 4.2543 4.2543 4.7418 4.7418 5.0121 5.0121 5.4719 5.4719 6.0573 6.0573 6.0717 6.0717 6.4643 6.4643 7.0024 7.0024 7.4692 7.4692 7.6178 7.6178 10.2761 10.2761 10.9014 10.9014 10.9145 10.9145 13.7769 13.7769 k = 0.0000 0.0000 0.0000 ( 2857 PWs) bands (ev): -6.0178 -6.0178 -4.4230 -4.4230 1.2047 1.2047 1.9022 1.9022 2.5605 2.5605 3.4767 3.4767 4.0021 4.0021 4.2543 4.2543 4.7418 4.7418 5.0121 5.0121 5.4719 5.4719 6.0573 6.0573 6.0717 6.0717 6.4643 6.4643 7.0024 7.0024 7.4692 7.4692 7.6178 7.6178 10.2761 10.2761 10.9014 10.9014 10.9145 10.9145 13.7769 13.7769 k = 0.0104-0.0096-0.0016 ( 2857 PWs) bands (ev): -6.0169 -6.0169 -4.4233 -4.4233 1.2060 1.2060 1.9028 1.9028 2.5612 2.5612 3.4763 3.4763 4.0018 4.0018 4.2541 4.2541 4.7409 4.7409 5.0114 5.0114 5.4706 5.4706 6.0544 6.0544 6.0765 6.0765 6.4634 6.4634 6.9888 6.9888 7.4674 7.4674 7.6312 7.6312 10.2641 10.2641 10.8814 10.8814 10.9464 10.9464 13.7756 13.7756 k = 0.0208-0.0192-0.0033 ( 2853 PWs) bands (ev): -6.0142 -6.0142 -4.4240 -4.4240 1.2100 1.2100 1.9046 1.9046 2.5631 2.5631 3.4753 3.4753 4.0008 4.0008 4.2534 4.2534 4.7380 4.7380 5.0094 5.0094 5.4667 5.4667 6.0494 6.0494 6.0869 6.0869 6.4609 6.4609 6.9512 6.9512 7.4643 7.4643 7.6661 7.6661 10.2305 10.2305 10.8662 10.8662 10.9951 10.9951 13.7720 13.7720 k = 0.0312-0.0288-0.0049 ( 2855 PWs) bands (ev): -6.0096 -6.0096 -4.4253 -4.4253 1.2165 1.2165 1.9077 1.9077 2.5663 2.5663 3.4735 3.4735 3.9992 3.9992 4.2523 4.2523 4.7332 4.7332 5.0061 5.0061 5.4604 5.4604 6.0443 6.0443 6.1006 6.1006 6.4566 6.4566 6.8959 6.8959 7.4628 7.4628 7.7132 7.7132 10.1805 10.1805 10.8586 10.8586 11.0532 11.0532 13.7661 13.7661 k = 0.0417-0.0384-0.0065 ( 2858 PWs) bands (ev): -6.0033 -6.0033 -4.4271 -4.4271 1.2257 1.2257 1.9119 1.9119 2.5708 2.5708 3.4710 3.4710 3.9969 3.9969 4.2507 4.2507 4.7266 4.7266 5.0014 5.0014 5.4519 5.4519 6.0391 6.0391 6.1169 6.1169 6.4502 6.4502 6.8301 6.8301 7.4636 7.4636 7.7650 7.7650 10.1200 10.1200 10.8566 10.8566 11.1176 11.1176 13.7584 13.7584 k = 0.0521-0.0480-0.0082 ( 2857 PWs) bands (ev): -5.9952 -5.9952 -4.4294 -4.4294 1.2374 1.2374 1.9173 1.9173 2.5766 2.5766 3.4677 3.4677 3.9938 3.9938 4.2486 4.2486 4.7182 4.7182 4.9956 4.9956 5.4416 5.4416 6.0334 6.0334 6.1353 6.1353 6.4413 6.4413 6.7594 6.7594 7.4662 7.4662 7.8165 7.8165 10.0538 10.0538 10.8591 10.8591 11.1859 11.1859 13.7490 13.7490 k = 0.0625-0.0576-0.0098 ( 2854 PWs) bands (ev): -5.9853 -5.9853 -4.4322 -4.4322 1.2516 1.2516 1.9239 1.9239 2.5836 2.5836 3.4636 3.4636 3.9899 3.9899 4.2460 4.2460 4.7083 4.7083 4.9886 4.9886 5.4298 5.4298 6.0266 6.0266 6.1549 6.1549 6.4290 6.4290 6.6893 6.6893 7.4700 7.4700 7.8641 7.8641 9.9858 9.9858 10.8655 10.8655 11.2563 11.2563 13.7380 13.7380 k = 0.0729-0.0672-0.0114 ( 2851 PWs) bands (ev): -5.9736 -5.9736 -4.4354 -4.4354 1.2683 1.2683 1.9317 1.9317 2.5918 2.5918 3.4586 3.4586 3.9850 3.9850 4.2428 4.2428 4.6969 4.6969 4.9806 4.9806 5.4166 5.4166 6.0181 6.0181 6.1744 6.1744 6.4119 6.4119 6.6252 6.6252 7.4746 7.4746 7.9052 7.9052 9.9190 9.9190 10.8754 10.8754 11.3275 11.3275 13.7254 13.7254 k = 0.0833-0.0768-0.0131 ( 2853 PWs) bands (ev): -5.9603 -5.9603 -4.4391 -4.4391 1.2874 1.2874 1.9406 1.9406 2.6013 2.6013 3.4527 3.4527 3.9789 3.9789 4.2391 4.2391 4.6843 4.6843 4.9716 4.9716 5.4024 5.4024 6.0071 6.0071 6.1912 6.1912 6.3889 6.3889 6.5730 6.5730 7.4794 7.4794 7.9378 7.9378 9.8558 9.8558 10.8890 10.8890 11.3988 11.3988 13.7110 13.7110 k = 0.0938-0.0864-0.0147 ( 2847 PWs) bands (ev): -5.9452 -5.9452 -4.4432 -4.4432 1.3088 1.3088 1.9507 1.9507 2.6119 2.6119 3.4457 3.4457 3.9716 3.9716 4.2347 4.2347 4.6705 4.6705 4.9617 4.9617 5.3872 5.3872 5.9919 5.9919 6.2012 6.2012 6.3632 6.3632 6.5363 6.5363 7.4840 7.4840 7.9601 7.9601 9.7982 9.7982 10.9064 10.9064 11.4696 11.4696 13.6947 13.6947 k = 0.1042-0.0960-0.0163 ( 2848 PWs) bands (ev): -5.9285 -5.9285 -4.4478 -4.4478 1.3325 1.3325 1.9620 1.9620 2.6238 2.6238 3.4376 3.4376 3.9629 3.9629 4.2296 4.2296 4.6558 4.6558 4.9510 4.9510 5.3711 5.3711 5.9706 5.9706 6.1981 6.1981 6.3448 6.3448 6.5143 6.5143 7.4879 7.4879 7.9710 7.9710 9.7477 9.7477 10.9275 10.9275 11.5393 11.5393 13.6766 13.6766 k = 0.1146-0.1056-0.0180 ( 2844 PWs) bands (ev): -5.9102 -5.9102 -4.4527 -4.4527 1.3584 1.3584 1.9743 1.9743 2.6367 2.6367 3.4282 3.4282 3.9524 3.9524 4.2238 4.2238 4.6403 4.6403 4.9396 4.9396 5.3543 5.3543 5.9412 5.9412 6.1818 6.1818 6.3401 6.3401 6.5036 6.5036 7.4908 7.4908 7.9700 7.9700 9.7055 9.7055 10.9525 10.9525 11.6077 11.6077 13.6566 13.6566 k = 0.1250-0.1152-0.0196 ( 2840 PWs) bands (ev): -5.8903 -5.8903 -4.4580 -4.4580 1.3864 1.3864 1.9877 1.9877 2.6508 2.6508 3.4176 3.4176 3.9401 3.9401 4.2172 4.2172 4.6242 4.6242 4.9276 4.9276 5.3367 5.3367 5.9028 5.9028 6.1611 6.1611 6.3440 6.3440 6.5020 6.5020 7.4922 7.4922 7.9569 7.9569 9.6721 9.6721 10.9812 10.9812 11.6744 11.6744 13.6349 13.6349 k = 0.1354-0.1248-0.0212 ( 2837 PWs) bands (ev): -5.8689 -5.8689 -4.4637 -4.4637 1.4163 1.4163 2.0022 2.0022 2.6660 2.6660 3.4054 3.4054 3.9257 3.9257 4.2098 4.2098 4.6077 4.6077 4.9150 4.9150 5.3184 5.3184 5.8571 5.8571 6.1435 6.1435 6.3491 6.3491 6.5084 6.5084 7.4918 7.4918 7.9324 7.9324 9.6475 9.6475 11.0133 11.0133 11.7390 11.7390 13.6118 13.6118 k = 0.1458-0.1343-0.0229 ( 2838 PWs) bands (ev): -5.8460 -5.8460 -4.4696 -4.4696 1.4481 1.4481 2.0177 2.0177 2.6821 2.6821 3.3916 3.3916 3.9089 3.9089 4.2015 4.2015 4.5910 4.5910 4.9021 4.9021 5.2995 5.2995 5.8071 5.8071 6.1307 6.1307 6.3520 6.3520 6.5215 6.5215 7.4891 7.4891 7.8980 7.8980 9.6310 9.6310 11.0486 11.0486 11.8009 11.8009 13.5880 13.5880 k = 0.1562-0.1439-0.0245 ( 2839 PWs) bands (ev): -5.8217 -5.8217 -4.4759 -4.4759 1.4817 1.4817 2.0342 2.0342 2.6993 2.6993 3.3761 3.3761 3.8896 3.8896 4.1924 4.1924 4.5742 4.5742 4.8891 4.8891 5.2801 5.2801 5.7562 5.7562 6.1222 6.1222 6.3522 6.3522 6.5398 6.5398 7.4836 7.4836 7.8553 7.8553 9.6217 9.6217 11.0864 11.0864 11.8598 11.8598 13.5639 13.5639 k = 0.1667-0.1535-0.0261 ( 2842 PWs) bands (ev): -5.7961 -5.7961 -4.4824 -4.4824 1.5169 1.5169 2.0516 2.0516 2.7173 2.7173 3.3586 3.3586 3.8676 3.8676 4.1825 4.1825 4.5576 4.5576 4.8759 4.8759 5.2603 5.2603 5.7068 5.7068 6.1168 6.1168 6.3503 6.3503 6.5611 6.5611 7.4748 7.4748 7.8067 7.8067 9.6186 9.6186 11.1263 11.1263 11.9149 11.9149 13.5407 13.5407 k = 0.1771-0.1631-0.0278 ( 2836 PWs) bands (ev): -5.7691 -5.7691 -4.4891 -4.4891 1.5535 1.5535 2.0698 2.0698 2.7361 2.7361 3.3390 3.3390 3.8428 3.8428 4.1718 4.1718 4.5414 4.5414 4.8628 4.8628 5.2404 5.2404 5.6603 5.6603 6.1134 6.1134 6.3473 6.3473 6.5839 6.5839 7.4619 7.4619 7.7549 7.7549 9.6204 9.6204 11.1674 11.1674 11.9653 11.9653 13.5194 13.5194 k = 0.1875-0.1727-0.0294 ( 2838 PWs) bands (ev): -5.7410 -5.7410 -4.4960 -4.4960 1.5915 1.5915 2.0888 2.0888 2.7556 2.7556 3.3172 3.3172 3.8153 3.8153 4.1604 4.1604 4.5258 4.5258 4.8499 4.8499 5.2207 5.2207 5.6175 5.6175 6.1113 6.1113 6.3441 6.3441 6.6068 6.6068 7.4440 7.4440 7.7027 7.7027 9.6258 9.6258 11.2090 11.2090 12.0101 12.0101 13.5012 13.5012 k = 0.1979-0.1823-0.0310 ( 2841 PWs) bands (ev): -5.7118 -5.7118 -4.5032 -4.5032 1.6307 1.6307 2.1084 2.1084 2.7757 2.7757 3.2930 3.2930 3.7854 3.7854 4.1484 4.1484 4.5108 4.5108 4.8371 4.8371 5.2015 5.2015 5.5787 5.5787 6.1098 6.1098 6.3412 6.3412 6.6287 6.6287 7.4201 7.4201 7.6532 7.6532 9.6338 9.6338 11.2502 11.2502 12.0482 12.0482 13.4875 13.4875 k = 0.2083-0.1919-0.0327 ( 2844 PWs) bands (ev): -5.6815 -5.6815 -4.5104 -4.5104 1.6709 1.6709 2.1285 2.1285 2.7961 2.7961 3.2663 3.2663 3.7536 3.7536 4.1360 4.1360 4.4968 4.4968 4.8245 4.8245 5.1831 5.1831 5.5438 5.5438 6.1083 6.1083 6.3392 6.3392 6.6488 6.6488 7.3897 7.3897 7.6088 7.6088 9.6435 9.6435 11.2902 11.2902 12.0786 12.0786 13.4794 13.4794 k = 0.2188-0.2015-0.0343 ( 2839 PWs) bands (ev): -5.6503 -5.6503 -4.5178 -4.5178 1.7119 1.7119 2.1490 2.1490 2.8167 2.8167 3.2372 3.2372 3.7205 3.7205 4.1233 4.1233 4.4837 4.4837 4.8119 4.8119 5.1661 5.1661 5.5127 5.5127 6.1062 6.1062 6.3385 6.3385 6.6662 6.6662 7.3535 7.3535 7.5707 7.5707 9.6538 9.6538 11.3280 11.3280 12.1002 12.1002 13.4777 13.4777 k = 0.2292-0.2111-0.0359 ( 2840 PWs) bands (ev): -5.6182 -5.6182 -4.5253 -4.5253 1.7537 1.7537 2.1694 2.1694 2.8370 2.8370 3.2061 3.2061 3.6868 3.6868 4.1104 4.1104 4.4716 4.4716 4.7991 4.7991 5.1506 5.1506 5.4849 5.4849 6.1027 6.1027 6.3397 6.3397 6.6801 6.6801 7.3141 7.3141 7.5386 7.5386 9.6640 9.6640 11.3629 11.3629 12.1125 12.1125 13.4824 13.4824 k = 0.2396-0.2207-0.0376 ( 2839 PWs) bands (ev): -5.5854 -5.5854 -4.5328 -4.5328 1.7959 1.7959 2.1896 2.1896 2.8565 2.8565 3.1735 3.1735 3.6533 3.6533 4.0972 4.0972 4.4602 4.4602 4.7861 4.7861 5.1369 5.1369 5.4600 5.4600 6.0972 6.0972 6.3429 6.3429 6.6897 6.6897 7.2748 7.2748 7.5110 7.5110 9.6734 9.6734 11.3941 11.3941 12.1152 12.1152 13.4925 13.4925 k = 0.2500-0.2303-0.0392 ( 2842 PWs) bands (ev): -5.5519 -5.5519 -4.5404 -4.5404 1.8384 1.8384 2.2090 2.2090 2.8741 2.8741 3.1409 3.1409 3.6209 3.6209 4.0839 4.0839 4.4496 4.4496 4.7725 4.7725 5.1251 5.1251 5.4377 5.4377 6.0893 6.0893 6.3484 6.3484 6.6945 6.6945 7.2389 7.2389 7.4865 7.4865 9.6813 9.6813 11.4209 11.4209 12.1085 12.1085 13.5050 13.5050 k = 0.2604-0.2399-0.0408 ( 2844 PWs) bands (ev): -5.5179 -5.5179 -4.5480 -4.5480 1.8811 1.8811 2.2271 2.2271 2.8882 2.8882 3.1106 3.1106 3.5902 3.5902 4.0703 4.0703 4.4396 4.4396 4.7583 4.7583 5.1153 5.1153 5.4177 5.4177 6.0783 6.0783 6.3563 6.3563 6.6944 6.6944 7.2085 7.2085 7.4641 7.4641 9.6870 9.6870 11.4428 11.4428 12.0932 12.0932 13.5147 13.5147 k = 0.2708-0.2495-0.0425 ( 2843 PWs) bands (ev): -5.4836 -5.4836 -4.5556 -4.5556 1.9236 1.9236 2.2432 2.2432 2.8962 2.8962 3.0860 3.0860 3.5617 3.5617 4.0564 4.0564 4.4298 4.4298 4.7434 4.7434 5.1074 5.1074 5.3997 5.3997 6.0638 6.0638 6.3663 6.3663 6.6901 6.6901 7.1850 7.1850 7.4432 7.4432 9.6900 9.6900 11.4594 11.4594 12.0703 12.0703 13.5137 13.5137 k = 0.2812-0.2591-0.0441 ( 2848 PWs) bands (ev): -5.4490 -5.4490 -4.5631 -4.5631 1.9655 1.9655 2.2566 2.2566 2.8950 2.8950 3.0713 3.0713 3.5359 3.5359 4.0422 4.0422 4.4203 4.4203 4.7280 4.7280 5.1011 5.1011 5.3836 5.3836 6.0457 6.0457 6.3784 6.3784 6.6828 6.6828 7.1684 7.1684 7.4236 7.4236 9.6896 9.6896 11.4704 11.4704 12.0411 12.0411 13.4933 13.4933 k = 0.2917-0.2687-0.0457 ( 2849 PWs) bands (ev): -5.4142 -5.4142 -4.5706 -4.5706 2.0065 2.0065 2.2664 2.2664 2.8845 2.8845 3.0682 3.0682 3.5132 3.5132 4.0274 4.0274 4.4108 4.4108 4.7119 4.7119 5.0962 5.0962 5.3692 5.3692 6.0237 6.0237 6.3920 6.3920 6.6744 6.6744 7.1578 7.1578 7.4054 7.4054 9.6854 9.6854 11.4760 11.4760 12.0068 12.0068 13.4490 13.4490 k = 0.3021-0.2783-0.0474 ( 2854 PWs) bands (ev): -5.3795 -5.3795 -4.5781 -4.5781 2.0457 2.0457 2.2722 2.2722 2.8685 2.8685 3.0742 3.0742 3.4938 3.4938 4.0120 4.0120 4.4010 4.4010 4.6956 4.6956 5.0922 5.0922 5.3564 5.3564 5.9981 5.9981 6.4066 6.4066 6.6671 6.6671 7.1520 7.1520 7.3887 7.3887 9.6768 9.6768 11.4763 11.4763 11.9686 11.9686 13.3842 13.3842 k = 0.3125-0.2879-0.0490 ( 2855 PWs) bands (ev): -5.3449 -5.3449 -4.5855 -4.5855 2.0813 2.0813 2.2744 2.2744 2.8523 2.8523 3.0852 3.0852 3.4780 3.4780 3.9958 3.9958 4.3909 4.3909 4.6791 4.6791 5.0889 5.0889 5.3454 5.3454 5.9692 5.9692 6.4217 6.4217 6.6625 6.6625 7.1496 7.1496 7.3738 7.3738 9.6634 9.6634 11.4716 11.4716 11.9278 11.9278 13.3066 13.3066 k = 0.3229-0.2975-0.0507 ( 2856 PWs) bands (ev): -5.3107 -5.3107 -4.5927 -4.5927 2.1099 2.1099 2.2759 2.2759 2.8396 2.8396 3.0980 3.0980 3.4662 3.4662 3.9788 3.9788 4.3803 4.3803 4.6629 4.6629 5.0857 5.0857 5.3359 5.3359 5.9374 5.9374 6.4365 6.4365 6.6621 6.6621 7.1495 7.1495 7.3608 7.3608 9.6448 9.6448 11.4625 11.4625 11.8851 11.8851 13.2234 13.2234 k = 0.3333-0.3071-0.0523 ( 2861 PWs) bands (ev): -5.2769 -5.2769 -4.5999 -4.5999 2.1256 2.1256 2.2825 2.2825 2.8324 2.8324 3.1106 3.1106 3.4585 3.4585 3.9609 3.9609 4.3692 4.3692 4.6471 4.6471 5.0825 5.0825 5.3282 5.3282 5.9034 5.9034 6.4505 6.4505 6.6667 6.6667 7.1508 7.1508 7.3501 7.3501 9.6208 9.6208 11.4497 11.4497 11.8416 11.8416 13.1395 13.1395 k = 0.3438-0.3167-0.0539 ( 2857 PWs) bands (ev): -5.2438 -5.2438 -4.6069 -4.6069 2.1233 2.1233 2.3003 2.3003 2.8308 2.8308 3.1218 3.1218 3.4551 3.4551 3.9421 3.9421 4.3573 4.3573 4.6321 4.6321 5.0788 5.0788 5.3221 5.3221 5.8679 5.8679 6.4633 6.4633 6.6765 6.6765 7.1530 7.1530 7.3417 7.3417 9.5912 9.5912 11.4338 11.4338 11.7978 11.7978 13.0580 13.0580 k = 0.3542-0.3263-0.0556 ( 2857 PWs) bands (ev): -5.2114 -5.2114 -4.6138 -4.6138 2.1050 2.1050 2.3286 2.3286 2.8343 2.8343 3.1310 3.1310 3.4556 3.4556 3.9226 3.9226 4.3448 4.3448 4.6182 4.6182 5.0746 5.0746 5.3176 5.3176 5.8316 5.8316 6.4745 6.4745 6.6911 6.6911 7.1561 7.1561 7.3356 7.3356 9.5562 9.5562 11.4158 11.4158 11.7546 11.7546 12.9807 12.9807 k = 0.3646-0.3359-0.0572 ( 2859 PWs) bands (ev): -5.1800 -5.1800 -4.6206 -4.6206 2.0763 2.0763 2.3631 2.3631 2.8415 2.8415 3.1381 3.1381 3.4595 3.4595 3.9028 3.9028 4.3317 4.3317 4.6055 4.6055 5.0696 5.0696 5.3147 5.3147 5.7952 5.7952 6.4843 6.4843 6.7097 6.7097 7.1603 7.1603 7.3317 7.3317 9.5160 9.5160 11.3963 11.3963 11.7123 11.7123 12.9086 12.9086 k = 0.3750-0.3455-0.0588 ( 2859 PWs) bands (ev): -5.1498 -5.1498 -4.6272 -4.6272 2.0420 2.0420 2.4009 2.4009 2.8512 2.8512 3.1434 3.1434 3.4658 3.4658 3.8831 3.8831 4.3179 4.3179 4.5941 4.5941 5.0639 5.0639 5.3131 5.3131 5.7593 5.7593 6.4928 6.4928 6.7310 6.7310 7.1661 7.1661 7.3296 7.3296 9.4710 9.4710 11.3761 11.3761 11.6715 11.6715 12.8422 12.8422 k = 0.3854-0.3551-0.0605 ( 2856 PWs) bands (ev): -5.1209 -5.1209 -4.6336 -4.6336 2.0051 2.0051 2.4401 2.4401 2.8620 2.8620 3.1475 3.1475 3.4729 3.4729 3.8644 3.8644 4.3036 4.3036 4.5842 4.5842 5.0576 5.0576 5.3129 5.3129 5.7243 5.7243 6.5001 6.5001 6.7537 6.7537 7.1741 7.1741 7.3291 7.3291 9.4219 9.4219 11.3559 11.3559 11.6326 11.6326 12.7819 12.7819 k = 0.3958-0.3647-0.0621 ( 2857 PWs) bands (ev): -5.0935 -5.0935 -4.6398 -4.6398 1.9676 1.9676 2.4799 2.4799 2.8727 2.8727 3.1512 3.1512 3.4792 3.4792 3.8476 3.8476 4.2890 4.2890 4.5759 4.5759 5.0507 5.0507 5.3138 5.3138 5.6906 5.6906 6.5064 6.5064 6.7767 6.7767 7.1848 7.1848 7.3297 7.3297 9.3694 9.3694 11.3362 11.3362 11.5960 11.5960 12.7276 12.7276 k = 0.4062-0.3743-0.0637 ( 2857 PWs) bands (ev): -5.0678 -5.0678 -4.6458 -4.6458 1.9309 1.9309 2.5196 2.5196 2.8823 2.8823 3.1553 3.1553 3.4827 3.4827 3.8340 3.8340 4.2741 4.2741 4.5690 4.5690 5.0435 5.0435 5.3156 5.3156 5.6587 5.6587 6.5118 6.5118 6.7988 6.7988 7.1986 7.1986 7.3313 7.3313 9.3148 9.3148 11.3175 11.3175 11.5618 11.5618 12.6794 12.6794 k = 0.4167-0.3839-0.0654 ( 2856 PWs) bands (ev): -5.0439 -5.0439 -4.6516 -4.6516 1.8961 1.8961 2.5589 2.5589 2.8898 2.8898 3.1606 3.1606 3.4819 3.4819 3.8249 3.8249 4.2592 4.2592 4.5635 4.5635 5.0362 5.0362 5.3183 5.3183 5.6289 5.6289 6.5163 6.5163 6.8192 6.8192 7.2154 7.2154 7.3337 7.3337 9.2593 9.2593 11.3002 11.3002 11.5305 11.5305 12.6370 12.6370 k = 0.4271-0.3934-0.0670 ( 2858 PWs) bands (ev): -5.0221 -5.0221 -4.6570 -4.6570 1.8639 1.8639 2.5973 2.5973 2.8947 2.8947 3.1677 3.1677 3.4755 3.4755 3.8207 3.8207 4.2445 4.2445 4.5592 4.5592 5.0289 5.0289 5.3215 5.3215 5.6013 5.6013 6.5199 6.5199 6.8372 6.8372 7.2344 7.2344 7.3370 7.3370 9.2042 9.2042 11.2845 11.2845 11.5023 11.5023 12.6003 12.6003 k = 0.4375-0.4030-0.0686 ( 2860 PWs) bands (ev): -5.0026 -5.0026 -4.6620 -4.6620 1.8349 1.8349 2.6344 2.6344 2.8965 2.8965 3.1768 3.1768 3.4636 3.4636 3.8214 3.8214 4.2302 4.2302 4.5561 4.5561 5.0219 5.0219 5.3252 5.3252 5.5763 5.5763 6.5227 6.5227 6.8526 6.8526 7.2544 7.2544 7.3413 7.3413 9.1512 9.1512 11.2706 11.2706 11.4773 11.4773 12.5690 12.5690 k = 0.4479-0.4126-0.0703 ( 2858 PWs) bands (ev): -4.9855 -4.9855 -4.6666 -4.6666 1.8097 1.8097 2.6698 2.6698 2.8950 2.8950 3.1882 3.1882 3.4469 3.4469 3.8261 3.8261 4.2167 4.2167 4.5540 4.5540 5.0154 5.0154 5.3292 5.3292 5.5542 5.5542 6.5248 6.5248 6.8653 6.8653 7.2735 7.2735 7.3473 7.3473 9.1019 9.1019 11.2588 11.2588 11.4558 11.4558 12.5430 12.5430 k = 0.4583-0.4222-0.0719 ( 2860 PWs) bands (ev): -4.9711 -4.9711 -4.6706 -4.6706 1.7885 1.7885 2.7028 2.7028 2.8903 2.8903 3.2014 3.2014 3.4270 3.4270 3.8331 3.8331 4.2045 4.2045 4.5526 4.5526 5.0097 5.0097 5.3332 5.3332 5.5352 5.5352 6.5264 6.5264 6.8754 6.8754 7.2892 7.2892 7.3554 7.3554 9.0581 9.0581 11.2490 11.2490 11.4379 11.4379 12.5220 12.5220 k = 0.4688-0.4318-0.0735 ( 2861 PWs) bands (ev): -4.9596 -4.9596 -4.6740 -4.6740 1.7718 1.7718 2.7329 2.7329 2.8827 2.8827 3.2159 3.2159 3.4059 3.4059 3.8407 3.8407 4.1940 4.1940 4.5517 4.5517 5.0049 5.0049 5.3370 5.3370 5.5197 5.5197 6.5274 6.5274 6.8830 6.8830 7.3003 7.3003 7.3654 7.3654 9.0217 9.0217 11.2414 11.2414 11.4239 11.4239 12.5059 12.5059 k = 0.4792-0.4414-0.0752 ( 2862 PWs) bands (ev): -4.9513 -4.9513 -4.6765 -4.6765 1.7597 1.7597 2.7588 2.7588 2.8731 2.8731 3.2302 3.2302 3.3859 3.3859 3.8475 3.8475 4.1859 4.1859 4.5512 4.5512 5.0014 5.0014 5.3401 5.3401 5.5082 5.5082 6.5281 6.5281 6.8884 6.8884 7.3070 7.3070 7.3752 7.3752 8.9943 8.9943 11.2359 11.2359 11.4137 11.4137 12.4945 12.4945 k = 0.4896-0.4510-0.0768 ( 2859 PWs) bands (ev): -4.9462 -4.9462 -4.6780 -4.6780 1.7524 1.7524 2.7781 2.7781 2.8637 2.8637 3.2418 3.2418 3.3707 3.3707 3.8522 3.8522 4.1808 4.1808 4.5510 4.5510 4.9992 4.9992 5.3422 5.3422 5.5011 5.5011 6.5285 6.5285 6.8916 6.8916 7.3105 7.3105 7.3823 7.3823 8.9772 8.9772 11.2326 11.2326 11.4076 11.4076 12.4877 12.4877 k = 0.5000-0.4606-0.0784 ( 2854 PWs) bands (ev): -4.9444 -4.9444 -4.6785 -4.6785 1.7499 1.7499 2.7859 2.7859 2.8592 2.8592 3.2464 3.2464 3.3648 3.3648 3.8538 3.8538 4.1790 4.1790 4.5510 4.5510 4.9984 4.9984 5.3430 5.3430 5.4986 5.4986 6.5286 6.5286 6.8926 6.8926 7.3115 7.3115 7.3848 7.3848 8.9714 8.9714 11.2315 11.2315 11.4055 11.4055 12.4855 12.4855 k = 0.5000-0.4606 0.3005 ( 2862 PWs) bands (ev): -4.9522 -4.9522 -4.6517 -4.6517 1.4784 1.4784 2.1916 2.1916 2.8237 2.8237 3.5965 3.5965 3.8892 3.8892 4.0516 4.0516 4.5915 4.5915 4.8193 4.8193 5.1486 5.1486 5.3089 5.3089 5.6511 5.6511 6.1038 6.1038 6.1688 6.1688 6.4567 6.4567 7.5521 7.5521 10.1015 10.1015 10.7576 10.7576 11.6652 11.6652 13.9235 13.9235 k = 0.4904-0.4518 0.2947 ( 2861 PWs) bands (ev): -4.9521 -4.9521 -4.6530 -4.6530 1.4813 1.4813 2.1917 2.1917 2.8230 2.8230 3.5950 3.5950 3.8862 3.8862 4.0549 4.0549 4.5915 4.5915 4.8162 4.8162 5.1400 5.1400 5.3171 5.3171 5.6519 5.6519 6.0904 6.0904 6.1852 6.1852 6.4585 6.4585 7.5510 7.5510 10.0999 10.0999 10.7610 10.7610 11.6674 11.6674 13.9230 13.9230 k = 0.4808-0.4429 0.2890 ( 2864 PWs) bands (ev): -4.9520 -4.9520 -4.6568 -4.6568 1.4900 1.4900 2.1919 2.1919 2.8210 2.8210 3.5908 3.5908 3.8778 3.8778 4.0640 4.0640 4.5915 4.5915 4.8071 4.8071 5.1196 5.1196 5.3364 5.3364 5.6546 5.6546 6.0677 6.0677 6.2166 6.2166 6.4643 6.4643 7.5476 7.5476 10.0952 10.0952 10.7711 10.7711 11.6739 11.6739 13.9218 13.9218 k = 0.4712-0.4340 0.2832 ( 2864 PWs) bands (ev): -4.9519 -4.9519 -4.6631 -4.6631 1.5043 1.5043 2.1922 2.1922 2.8178 2.8178 3.5839 3.5839 3.8655 3.8655 4.0770 4.0770 4.5911 4.5911 4.7923 4.7923 5.0955 5.0955 5.3583 5.3583 5.6593 5.6593 6.0482 6.0482 6.2499 6.2499 6.4753 6.4753 7.5421 7.5421 10.0874 10.0874 10.7877 10.7877 11.6848 11.6848 13.9199 13.9199 k = 0.4615-0.4252 0.2774 ( 2862 PWs) bands (ev): -4.9519 -4.9519 -4.6716 -4.6716 1.5242 1.5242 2.1925 2.1925 2.8136 2.8136 3.5743 3.5743 3.8505 3.8505 4.0920 4.0920 4.5897 4.5897 4.7729 4.7729 5.0727 5.0727 5.3772 5.3772 5.6661 5.6661 6.0354 6.0354 6.2799 6.2799 6.4930 6.4930 7.5350 7.5350 10.0765 10.0765 10.8106 10.8106 11.7002 11.7002 13.9175 13.9175 k = 0.4519-0.4163 0.2716 ( 2865 PWs) bands (ev): -4.9522 -4.9522 -4.6821 -4.6821 1.5495 1.5495 2.1927 2.1927 2.8087 2.8087 3.5620 3.5620 3.8339 3.8339 4.1074 4.1074 4.5861 4.5861 4.7510 4.7510 5.0533 5.0533 5.3909 5.3909 5.6742 5.6742 6.0311 6.0311 6.3041 6.3041 6.5186 6.5186 7.5266 7.5266 10.0627 10.0627 10.8394 10.8394 11.7200 11.7200 13.9147 13.9147 k = 0.4423-0.4075 0.2658 ( 2866 PWs) bands (ev): -4.9531 -4.9531 -4.6943 -4.6943 1.5799 1.5799 2.1927 2.1927 2.8034 2.8034 3.5471 3.5471 3.8161 3.8161 4.1217 4.1217 4.5788 4.5788 4.7300 4.7300 5.0381 5.0381 5.3990 5.3990 5.6826 5.6826 6.0362 6.0362 6.3215 6.3215 6.5521 6.5521 7.5174 7.5174 10.0461 10.0461 10.8734 10.8734 11.7442 11.7442 13.9116 13.9116 k = 0.4327-0.3986 0.2601 ( 2864 PWs) bands (ev): -4.9548 -4.9548 -4.7076 -4.7076 1.6153 1.6153 2.1925 2.1925 2.7980 2.7980 3.5294 3.5294 3.7974 3.7974 4.1337 4.1337 4.5657 4.5657 4.7131 4.7131 5.0269 5.0269 5.4024 5.4024 5.6900 5.6900 6.0502 6.0502 6.3333 6.3333 6.5918 6.5918 7.5082 7.5082 10.0268 10.0268 10.9124 10.9124 11.7730 11.7730 13.9082 13.9082 k = 0.4231-0.3898 0.2543 ( 2863 PWs) bands (ev): -4.9579 -4.9579 -4.7215 -4.7215 1.6552 1.6552 2.1918 2.1918 2.7931 2.7931 3.5088 3.5088 3.7780 3.7780 4.1426 4.1426 4.5466 4.5466 4.7026 4.7026 5.0194 5.0194 5.4029 5.4029 5.6957 5.6957 6.0717 6.0717 6.3413 6.3413 6.6354 6.6354 7.4996 7.4996 10.0048 10.0048 10.9556 10.9556 11.8061 11.8061 13.9044 13.9044 k = 0.4135-0.3809 0.2485 ( 2861 PWs) bands (ev): -4.9630 -4.9630 -4.7352 -4.7352 1.6991 1.6991 2.1908 2.1908 2.7889 2.7889 3.4852 3.4852 3.7581 3.7581 4.1474 4.1474 4.5232 4.5232 4.6982 4.6982 5.0151 5.0151 5.4020 5.4020 5.6998 5.6998 6.0985 6.0985 6.3474 6.3474 6.6810 6.6810 7.4923 7.4923 9.9804 9.9804 11.0025 11.0025 11.8437 11.8437 13.9000 13.9000 k = 0.4038-0.3720 0.2427 ( 2861 PWs) bands (ev): -4.9707 -4.9707 -4.7478 -4.7478 1.7465 1.7465 2.1895 2.1895 2.7859 2.7859 3.4582 3.4582 3.7378 3.7378 4.1478 4.1478 4.4984 4.4984 4.6980 4.6980 5.0136 5.0136 5.4010 5.4010 5.7031 5.7031 6.1275 6.1275 6.3532 6.3532 6.7271 6.7271 7.4870 7.4870 9.9536 9.9536 11.0526 11.0526 11.8855 11.8855 13.8949 13.8949 k = 0.3942-0.3632 0.2369 ( 2860 PWs) bands (ev): -4.9819 -4.9819 -4.7584 -4.7584 1.7964 1.7964 2.1884 2.1884 2.7843 2.7843 3.4280 3.4280 3.7171 3.7171 4.1435 4.1435 4.4746 4.4746 4.7005 4.7005 5.0141 5.0141 5.4010 5.4010 5.7063 5.7063 6.1560 6.1560 6.3607 6.3607 6.7728 6.7728 7.4844 7.4844 9.9246 9.9246 11.1052 11.1052 11.9315 11.9315 13.8887 13.8887 k = 0.3846-0.3543 0.2312 ( 2854 PWs) bands (ev): -4.9969 -4.9969 -4.7664 -4.7664 1.8474 1.8474 2.1882 2.1882 2.7844 2.7844 3.3944 3.3944 3.6960 3.6960 4.1351 4.1351 4.4533 4.4533 4.7046 4.7046 5.0160 5.0160 5.4026 5.4026 5.7103 5.7103 6.1807 6.1807 6.3715 6.3715 6.8175 6.8175 7.4851 7.4851 9.8935 9.8935 11.1598 11.1598 11.9814 11.9814 13.8811 13.8811 k = 0.3750-0.3455 0.2254 ( 2858 PWs) bands (ev): -5.0161 -5.0161 -4.7714 -4.7714 1.8973 1.8973 2.1907 2.1907 2.7862 2.7862 3.3578 3.3578 3.6744 3.6744 4.1232 4.1232 4.4350 4.4350 4.7098 4.7098 5.0185 5.0185 5.4060 5.4060 5.7161 5.7161 6.1994 6.1994 6.3871 6.3871 6.8608 6.8608 7.4894 7.4894 9.8606 9.8606 11.2156 11.2156 12.0349 12.0349 13.8713 13.8713 k = 0.3654-0.3366 0.2196 ( 2859 PWs) bands (ev): -5.0392 -5.0392 -4.7734 -4.7734 1.9425 1.9425 2.1988 2.1988 2.7899 2.7899 3.3186 3.3186 3.6522 3.6522 4.1093 4.1093 4.4197 4.4197 4.7156 4.7156 5.0209 5.0209 5.4111 5.4111 5.7243 5.7243 6.2110 6.2110 6.4078 6.4078 6.9026 6.9026 7.4977 7.4977 9.8260 9.8260 11.2721 11.2721 12.0918 12.0918 13.8585 13.8585 k = 0.3558-0.3278 0.2138 ( 2855 PWs) bands (ev): -5.0658 -5.0658 -4.7727 -4.7727 1.9779 1.9779 2.2171 2.2171 2.7952 2.7952 3.2776 3.2776 3.6293 3.6293 4.0947 4.0947 4.4070 4.4070 4.7221 4.7221 5.0225 5.0225 5.4174 5.4174 5.7356 5.7356 6.2162 6.2162 6.4325 6.4325 6.9428 6.9428 7.5099 7.5099 9.7900 9.7900 11.3287 11.3287 12.1516 12.1516 13.8413 13.8413 k = 0.3462-0.3189 0.2080 ( 2852 PWs) bands (ev): -5.0953 -5.0953 -4.7695 -4.7695 1.9993 1.9993 2.2491 2.2491 2.8017 2.8017 3.2359 3.2359 3.6055 3.6055 4.0806 4.0806 4.3963 4.3963 4.7292 4.7292 5.0229 5.0229 5.4243 5.4243 5.7505 5.7505 6.2164 6.2164 6.4597 6.4597 6.9818 6.9818 7.5259 7.5259 9.7528 9.7528 11.3844 11.3844 12.2139 12.2139 13.8179 13.8179 k = 0.3365-0.3100 0.2023 ( 2850 PWs) bands (ev): -5.1272 -5.1272 -4.7644 -4.7644 2.0066 2.0066 2.2938 2.2938 2.8090 2.8090 3.1948 3.1948 3.5810 3.5810 4.0680 4.0680 4.3872 4.3872 4.7369 4.7369 5.0220 5.0220 5.4311 5.4311 5.7692 5.7692 6.2130 6.2130 6.4879 6.4879 7.0195 7.0195 7.5453 7.5453 9.7148 9.7148 11.4387 11.4387 12.2781 12.2781 13.7857 13.7857 k = 0.3269-0.3012 0.1965 ( 2849 PWs) bands (ev): -5.1610 -5.1610 -4.7577 -4.7577 2.0034 2.0034 2.3464 2.3464 2.8161 2.8161 3.1563 3.1563 3.5561 3.5561 4.0577 4.0577 4.3794 4.3794 4.7454 4.7454 5.0197 5.0197 5.4375 5.4375 5.7914 5.7914 6.2073 6.2073 6.5163 6.5163 7.0563 7.0563 7.5677 7.5677 9.6761 9.6761 11.4906 11.4906 12.3438 12.3438 13.7429 13.7429 k = 0.3173-0.2923 0.1907 ( 2849 PWs) bands (ev): -5.1962 -5.1962 -4.7497 -4.7497 1.9933 1.9933 2.4013 2.4013 2.8223 2.8223 3.1227 3.1227 3.5312 3.5312 4.0500 4.0500 4.3724 4.3724 4.7547 4.7547 5.0161 5.0161 5.4432 5.4432 5.8165 5.8165 6.2001 6.2001 6.5444 6.5444 7.0922 7.0922 7.5926 7.5926 9.6372 9.6372 11.5393 11.5393 12.4102 12.4102 13.6886 13.6886 k = 0.3077-0.2835 0.1849 ( 2850 PWs) bands (ev): -5.2325 -5.2325 -4.7405 -4.7405 1.9786 1.9786 2.4532 2.4532 2.8273 2.8273 3.0970 3.0970 3.5071 3.5071 4.0454 4.0454 4.3662 4.3662 4.7649 4.7649 5.0114 5.0114 5.4483 5.4483 5.8437 5.8437 6.1920 6.1920 6.5722 6.5722 7.1272 7.1272 7.6194 7.6194 9.5983 9.5983 11.5838 11.5838 12.4767 12.4767 13.6241 13.6241 k = 0.2981-0.2746 0.1792 ( 2848 PWs) bands (ev): -5.2696 -5.2696 -4.7304 -4.7304 1.9606 1.9606 2.4962 2.4962 2.8322 2.8322 3.0814 3.0814 3.4848 3.4848 4.0437 4.0437 4.3607 4.3607 4.7760 4.7760 5.0057 5.0057 5.4529 5.4529 5.8719 5.8719 6.1838 6.1838 6.5997 6.5997 7.1614 7.1614 7.6477 7.6477 9.5600 9.5600 11.6233 11.6233 12.5424 12.5424 13.5515 13.5515 k = 0.2885-0.2657 0.1734 ( 2849 PWs) bands (ev): -5.3072 -5.3072 -4.7196 -4.7196 1.9403 1.9403 2.5237 2.5237 2.8405 2.8405 3.0770 3.0770 3.4659 3.4659 4.0449 4.0449 4.3558 4.3558 4.7881 4.7881 4.9994 4.9994 5.4573 5.4573 5.9001 5.9001 6.1759 6.1759 6.6269 6.6269 7.1948 7.1948 7.6770 7.6770 9.5225 9.5225 11.6569 11.6569 12.6062 12.6062 13.4733 13.4733 k = 0.2788-0.2569 0.1676 ( 2847 PWs) bands (ev): -5.3450 -5.3450 -4.7081 -4.7081 1.9182 1.9182 2.5312 2.5312 2.8555 2.8555 3.0825 3.0825 3.4521 3.4521 4.0491 4.0491 4.3516 4.3516 4.8014 4.8014 4.9925 4.9925 5.4618 5.4618 5.9271 5.9271 6.1689 6.1689 6.6536 6.6536 7.2274 7.2274 7.7068 7.7068 9.4865 9.4865 11.6838 11.6838 12.6664 12.6664 13.3926 13.3926 k = 0.2692-0.2480 0.1618 ( 2848 PWs) bands (ev): -5.3830 -5.3830 -4.6960 -4.6960 1.8944 1.8944 2.5196 2.5196 2.8759 2.8759 3.0959 3.0959 3.4458 3.4458 4.0560 4.0560 4.3480 4.3480 4.8157 4.8157 4.9855 4.9855 5.4667 5.4667 5.9518 5.9518 6.1636 6.1636 6.6797 6.6797 7.2593 7.2593 7.7367 7.7367 9.4522 9.4522 11.7035 11.7035 12.7203 12.7203 13.3132 13.3132 k = 0.2596-0.2392 0.1560 ( 2851 PWs) bands (ev): -5.4207 -5.4207 -4.6835 -4.6835 1.8693 1.8693 2.4938 2.4938 2.8961 2.8961 3.1148 3.1148 3.4492 3.4492 4.0654 4.0654 4.3453 4.3453 4.8314 4.8314 4.9786 4.9786 5.4724 5.4724 5.9734 5.9734 6.1606 6.1606 6.7048 6.7048 7.2904 7.2904 7.7664 7.7664 9.4204 9.4204 11.7154 11.7154 12.7625 12.7625 13.2413 13.2413 k = 0.2500-0.2303 0.1503 ( 2856 PWs) bands (ev): -5.4582 -5.4582 -4.6707 -4.6707 1.8430 1.8430 2.4594 2.4594 2.9110 2.9110 3.1367 3.1367 3.4640 3.4640 4.0772 4.0772 4.3436 4.3436 4.8483 4.8483 4.9720 4.9720 5.4791 5.4791 5.9909 5.9909 6.1606 6.1606 6.7283 6.7283 7.3210 7.3210 7.7954 7.7954 9.3916 9.3916 11.7194 11.7194 12.7832 12.7832 13.1873 13.1873 k = 0.2404-0.2215 0.1445 ( 2851 PWs) bands (ev): -5.4953 -5.4953 -4.6575 -4.6575 1.8155 1.8155 2.4203 2.4203 2.9179 2.9179 3.1599 3.1599 3.4902 3.4902 4.0911 4.0911 4.3432 4.3432 4.8665 4.8665 4.9665 4.9665 5.4871 5.4871 6.0039 6.0039 6.1641 6.1641 6.7495 6.7495 7.3511 7.3511 7.8235 7.8235 9.3664 9.3664 11.7156 11.7156 12.7703 12.7703 13.1638 13.1638 k = 0.2308-0.2126 0.1387 ( 2850 PWs) bands (ev): -5.5317 -5.5317 -4.6441 -4.6441 1.7869 1.7869 2.3792 2.3792 2.9164 2.9164 3.1835 3.1835 3.5260 3.5260 4.1068 4.1068 4.3444 4.3444 4.8853 4.8853 4.9628 4.9628 5.4965 5.4965 6.0126 6.0126 6.1710 6.1710 6.7679 6.7679 7.3807 7.3807 7.8501 7.8501 9.3455 9.3455 11.7043 11.7043 12.7218 12.7218 13.1732 13.1732 k = 0.2212-0.2037 0.1329 ( 2851 PWs) bands (ev): -5.5675 -5.5675 -4.6306 -4.6306 1.7572 1.7572 2.3376 2.3376 2.9077 2.9077 3.2071 3.2071 3.5682 3.5682 4.1235 4.1235 4.3478 4.3478 4.9031 4.9031 4.9631 4.9631 5.5078 5.5078 6.0177 6.0177 6.1809 6.1809 6.7827 6.7827 7.4098 7.4098 7.8750 7.8750 9.3295 9.3295 11.6859 11.6859 12.6490 12.6490 13.2045 13.2045 k = 0.2115-0.1949 0.1271 ( 2848 PWs) bands (ev): -5.6024 -5.6024 -4.6170 -4.6170 1.7265 1.7265 2.2966 2.2966 2.8934 2.8934 3.2305 3.2305 3.6137 3.6137 4.1406 4.1406 4.3539 4.3539 4.9159 4.9159 4.9719 4.9719 5.5213 5.5213 6.0203 6.0203 6.1928 6.1928 6.7935 6.7935 7.4380 7.4380 7.8979 7.8979 9.3191 9.3191 11.6610 11.6610 12.5633 12.5633 13.2465 13.2465 k = 0.2019-0.1860 0.1214 ( 2841 PWs) bands (ev): -5.6364 -5.6364 -4.6034 -4.6034 1.6949 1.6949 2.2571 2.2571 2.8752 2.8752 3.2535 3.2535 3.6598 3.6598 4.1571 4.1571 4.3633 4.3633 4.9213 4.9213 4.9916 4.9916 5.5372 5.5372 6.0214 6.0214 6.2059 6.2059 6.8000 6.8000 7.4650 7.4650 7.9184 7.9184 9.3149 9.3149 11.6303 11.6303 12.4713 12.4713 13.2926 13.2926 k = 0.1923-0.1772 0.1156 ( 2841 PWs) bands (ev): -5.6694 -5.6694 -4.5898 -4.5898 1.6625 1.6625 2.2195 2.2195 2.8544 2.8544 3.2760 3.2760 3.7045 3.7045 4.1722 4.1722 4.3765 4.3765 4.9224 4.9224 5.0193 5.0193 5.5561 5.5561 6.0218 6.0218 6.2197 6.2197 6.8022 6.8022 7.4902 7.4902 7.9362 7.9362 9.3175 9.3175 11.5945 11.5945 12.3764 12.3764 13.3396 13.3396 k = 0.1827-0.1683 0.1098 ( 2844 PWs) bands (ev): -5.7013 -5.7013 -4.5764 -4.5764 1.6295 1.6295 2.1841 2.1841 2.8321 2.8321 3.2978 3.2978 3.7464 3.7464 4.1853 4.1853 4.3934 4.3934 4.9222 4.9222 5.0517 5.0517 5.5784 5.5784 6.0221 6.0221 6.2337 6.2337 6.8001 6.8001 7.5130 7.5130 7.9511 7.9511 9.3273 9.3273 11.5545 11.5545 12.2805 12.2805 13.3855 13.3855 k = 0.1731-0.1594 0.1040 ( 2846 PWs) bands (ev): -5.7320 -5.7320 -4.5631 -4.5631 1.5960 1.5960 2.1510 2.1510 2.8090 2.8090 3.3185 3.3185 3.7849 3.7849 4.1961 4.1961 4.4138 4.4138 4.9222 4.9222 5.0869 5.0869 5.6048 5.6048 6.0228 6.0228 6.2476 6.2476 6.7941 6.7941 7.5329 7.5329 7.9628 7.9628 9.3445 9.3445 11.5110 11.5110 12.1847 12.1847 13.4292 13.4292 k = 0.1635-0.1506 0.0982 ( 2849 PWs) bands (ev): -5.7614 -5.7614 -4.5501 -4.5501 1.5624 1.5624 2.1205 2.1205 2.7858 2.7858 3.3381 3.3381 3.8196 3.8196 4.2049 4.2049 4.4369 4.4369 4.9227 4.9227 5.1237 5.1237 5.6356 5.6356 6.0243 6.0243 6.2615 6.2615 6.7847 6.7847 7.5495 7.5495 7.9710 7.9710 9.3695 9.3695 11.4648 11.4648 12.0899 12.0899 13.4703 13.4703 k = 0.1538-0.1417 0.0925 ( 2849 PWs) bands (ev): -5.7894 -5.7894 -4.5374 -4.5374 1.5288 1.5288 2.0924 2.0924 2.7627 2.7627 3.3563 3.3563 3.8504 3.8504 4.2119 4.2119 4.4618 4.4618 4.9240 4.9240 5.1608 5.1608 5.6713 5.6713 6.0268 6.0268 6.2751 6.2751 6.7725 6.7725 7.5624 7.5624 7.9755 7.9755 9.4019 9.4019 11.4167 11.4167 11.9963 11.9963 13.5081 13.5081 k = 0.1442-0.1329 0.0867 ( 2849 PWs) bands (ev): -5.8161 -5.8161 -4.5251 -4.5251 1.4955 1.4955 2.0667 2.0667 2.7403 2.7403 3.3731 3.3731 3.8774 3.8774 4.2178 4.2178 4.4878 4.4878 4.9263 4.9263 5.1970 5.1970 5.7117 5.7117 6.0306 6.0306 6.2884 6.2884 6.7582 6.7582 7.5714 7.5714 7.9761 7.9761 9.4416 9.4416 11.3673 11.3673 11.9046 11.9046 13.5426 13.5426 k = 0.1346-0.1240 0.0809 ( 2848 PWs) bands (ev): -5.8413 -5.8413 -4.5132 -4.5132 1.4629 1.4629 2.0433 2.0433 2.7186 2.7186 3.3885 3.3885 3.9007 3.9007 4.2228 4.2228 4.5141 4.5141 4.9294 4.9294 5.2313 5.2313 5.7562 5.7562 6.0363 6.0363 6.3013 6.3013 6.7427 6.7427 7.5768 7.5768 7.9724 7.9724 9.4881 9.4881 11.3176 11.3176 11.8147 11.8147 13.5738 13.5738 k = 0.1250-0.1152 0.0751 ( 2846 PWs) bands (ev): -5.8650 -5.8650 -4.5018 -4.5018 1.4312 1.4312 2.0221 2.0221 2.6980 2.6980 3.4024 3.4024 3.9207 3.9207 4.2273 4.2273 4.5405 4.5405 4.9335 4.9335 5.2631 5.2631 5.8031 5.8031 6.0444 6.0444 6.3141 6.3141 6.7274 6.7274 7.5787 7.5787 7.9642 7.9642 9.5407 9.5407 11.2681 11.2681 11.7270 11.7270 13.6018 13.6018 k = 0.1154-0.1063 0.0693 ( 2850 PWs) bands (ev): -5.8871 -5.8871 -4.4910 -4.4910 1.4007 1.4007 2.0030 2.0030 2.6785 2.6785 3.4149 3.4149 3.9375 3.9375 4.2313 4.2313 4.5664 4.5664 4.9384 4.9384 5.2922 5.2922 5.8496 5.8496 6.0559 6.0559 6.3267 6.3267 6.7135 6.7135 7.5776 7.5776 7.9515 7.9515 9.5987 9.5987 11.2195 11.2195 11.6416 11.6416 13.6267 13.6267 k = 0.1058-0.0974 0.0636 ( 2848 PWs) bands (ev): -5.9076 -5.9076 -4.4808 -4.4808 1.3718 1.3718 1.9859 1.9859 2.6603 2.6603 3.4260 3.4260 3.9516 3.9516 4.2350 4.2350 4.5916 4.5916 4.9442 4.9442 5.3185 5.3185 5.8920 5.8920 6.0716 6.0716 6.3397 6.3397 6.7028 6.7028 7.5738 7.5738 7.9340 7.9340 9.6612 9.6612 11.1726 11.1726 11.5585 11.5585 13.6489 13.6489 k = 0.0962-0.0886 0.0578 ( 2854 PWs) bands (ev): -5.9264 -5.9264 -4.4713 -4.4713 1.3445 1.3445 1.9706 1.9706 2.6434 2.6434 3.4358 3.4358 3.9632 3.9632 4.2384 4.2384 4.6158 4.6158 4.9508 4.9508 5.3424 5.3424 5.9269 5.9269 6.0913 6.0913 6.3537 6.3537 6.6976 6.6976 7.5678 7.5678 7.9117 7.9117 9.7273 9.7273 11.1278 11.1278 11.4778 11.4778 13.6687 13.6687 k = 0.0865-0.0797 0.0520 ( 2854 PWs) bands (ev): -5.9436 -5.9436 -4.4625 -4.4625 1.3192 1.3192 1.9571 1.9571 2.6279 2.6279 3.4443 3.4443 3.9726 3.9726 4.2415 4.2415 4.6386 4.6386 4.9580 4.9580 5.3641 5.3641 5.9533 5.9533 6.1121 6.1121 6.3693 6.3693 6.7002 6.7002 7.5602 7.5602 7.8849 7.8849 9.7960 9.7960 11.0858 11.0858 11.3995 11.3995 13.6864 13.6864 k = 0.0769-0.0709 0.0462 ( 2855 PWs) bands (ev): -5.9590 -5.9590 -4.4545 -4.4545 1.2961 1.2961 1.9452 1.9452 2.6140 2.6140 3.4517 3.4517 3.9802 3.9802 4.2442 4.2442 4.6597 4.6597 4.9658 4.9658 5.3839 5.3839 5.9725 5.9725 6.1292 6.1292 6.3867 6.3867 6.7130 6.7130 7.5514 7.5514 7.8537 7.8537 9.8661 9.8661 11.0471 11.0471 11.3239 11.3239 13.7024 13.7024 k = 0.0673-0.0620 0.0405 ( 2851 PWs) bands (ev): -5.9727 -5.9727 -4.4473 -4.4473 1.2753 1.2753 1.9348 1.9348 2.6016 2.6016 3.4579 3.4579 3.9863 3.9863 4.2466 4.2466 4.6787 4.6787 4.9739 4.9739 5.4021 5.4021 5.9870 5.9870 6.1387 6.1387 6.4047 6.4047 6.7376 6.7376 7.5416 7.5416 7.8188 7.8188 9.9367 9.9367 11.0121 11.0121 11.2511 11.2511 13.7170 13.7170 k = 0.0577-0.0531 0.0347 ( 2853 PWs) bands (ev): -5.9846 -5.9846 -4.4410 -4.4410 1.2569 1.2569 1.9260 1.9260 2.5908 2.5908 3.4631 3.4631 3.9911 3.9911 4.2487 4.2487 4.6955 4.6955 4.9821 4.9821 5.4186 5.4186 5.9986 5.9986 6.1397 6.1397 6.4214 6.4214 6.7738 6.7738 7.5312 7.5312 7.7810 7.7810 10.0063 10.0063 10.9812 10.9812 11.1816 11.1816 13.7303 13.7303 k = 0.0481-0.0443 0.0289 ( 2851 PWs) bands (ev): -5.9947 -5.9947 -4.4355 -4.4355 1.2412 1.2412 1.9187 1.9187 2.5816 2.5816 3.4674 3.4674 3.9948 3.9948 4.2505 4.2505 4.7097 4.7097 4.9901 4.9901 5.4334 5.4334 6.0089 6.0089 6.1337 6.1337 6.4355 6.4355 6.8190 6.8190 7.5203 7.5203 7.7418 7.7418 10.0734 10.0734 10.9548 10.9548 11.1161 11.1161 13.7425 13.7425 k = 0.0385-0.0354 0.0231 ( 2854 PWs) bands (ev): -6.0030 -6.0030 -4.4311 -4.4311 1.2282 1.2282 1.9127 1.9127 2.5740 2.5740 3.4708 3.4708 3.9976 3.9976 4.2519 4.2519 4.7213 4.7213 4.9973 4.9973 5.4464 5.4464 6.0187 6.0187 6.1228 6.1228 6.4464 6.4464 6.8690 6.8690 7.5087 7.5087 7.7033 7.7033 10.1360 10.1360 10.9331 10.9331 11.0557 11.0557 13.7534 13.7534 k = 0.0288-0.0266 0.0173 ( 2855 PWs) bands (ev): -6.0095 -6.0095 -4.4276 -4.4276 1.2179 1.2179 1.9081 1.9081 2.5681 2.5681 3.4734 3.4734 3.9996 3.9996 4.2529 4.2529 4.7304 4.7304 5.0035 5.0035 5.4571 5.4571 6.0286 6.0286 6.1091 6.1091 6.4545 6.4545 6.9185 6.9185 7.4963 7.4963 7.6686 7.6686 10.1914 10.1914 10.9164 10.9164 11.0022 11.0022 13.7629 13.7629 k = 0.0192-0.0177 0.0116 ( 2856 PWs) bands (ev): -6.0141 -6.0141 -4.4250 -4.4250 1.2106 1.2106 1.9048 1.9048 2.5639 2.5639 3.4752 3.4752 4.0010 4.0010 4.2537 4.2537 4.7368 4.7368 5.0082 5.0082 5.4651 5.4651 6.0389 6.0389 6.0945 6.0945 6.4600 6.4600 6.9615 6.9615 7.4837 7.4837 7.6410 7.6410 10.2361 10.2361 10.9054 10.9054 10.9585 10.9585 13.7704 13.7704 k = 0.0096-0.0089 0.0058 ( 2857 PWs) bands (ev): -6.0169 -6.0169 -4.4235 -4.4235 1.2062 1.2062 1.9029 1.9029 2.5614 2.5614 3.4763 3.4763 4.0018 4.0018 4.2541 4.2541 4.7406 4.7406 5.0111 5.0111 5.4702 5.4702 6.0498 6.0498 6.0804 6.0804 6.4632 6.4632 6.9915 6.9915 7.4734 7.4734 7.6236 7.6236 10.2657 10.2657 10.9007 10.9007 10.9276 10.9276 13.7752 13.7752 k = 0.0000 0.0000 0.0000 ( 2857 PWs) bands (ev): -6.0178 -6.0178 -4.4230 -4.4230 1.2047 1.2047 1.9022 1.9022 2.5605 2.5605 3.4767 3.4767 4.0021 4.0021 4.2543 4.2543 4.7418 4.7418 5.0121 5.0121 5.4719 5.4719 6.0573 6.0573 6.0717 6.0717 6.4643 6.4643 7.0024 7.0024 7.4692 7.4692 7.6178 7.6178 10.2761 10.2761 10.9014 10.9014 10.9145 10.9145 13.7769 13.7769 Writing output data file AuSe.save init_run : 2.70s CPU 13.22s WALL ( 1 calls) electrons : 622.02s CPU 631.02s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.41s CPU 1.51s WALL ( 1 calls) Called by electrons: c_bands : 621.96s CPU 630.66s WALL ( 1 calls) v_of_rho : 0.26s CPU 0.94s WALL ( 1 calls) v_h : 0.03s CPU 0.04s WALL ( 1 calls) v_xc : 0.22s CPU 0.58s WALL ( 1 calls) newd : 0.23s CPU 0.55s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.09s WALL ( 385 calls) cegterg : 507.09s CPU 510.93s WALL ( 812 calls) Called by sum_band: Called by *egterg: h_psi : 257.90s CPU 265.96s WALL ( 14587 calls) s_psi : 20.14s CPU 20.52s WALL ( 14587 calls) g_psi : 0.56s CPU 0.61s WALL ( 13390 calls) cdiaghg : 161.25s CPU 158.39s WALL ( 13775 calls) cegterg:over : 44.45s CPU 41.06s WALL ( 13390 calls) cegterg:upda : 6.16s CPU 9.35s WALL ( 13390 calls) cegterg:last : 6.49s CPU 7.62s WALL ( 2737 calls) Called by h_psi: h_psi:vloc : 217.65s CPU 224.65s WALL ( 14587 calls) h_psi:vnl : 40.05s CPU 40.76s WALL ( 14587 calls) add_vuspsi : 11.53s CPU 15.62s WALL ( 14587 calls) General routines calbec : 28.47s CPU 25.05s WALL ( 14587 calls) fft : 0.11s CPU 0.85s WALL ( 19 calls) ffts : 0.01s CPU 0.12s WALL ( 4 calls) fftw : 202.56s CPU 207.50s WALL ( 1418260 calls) interpolate : 0.02s CPU 0.14s WALL ( 4 calls) davcio : 0.04s CPU 6.86s WALL ( 770 calls) Parallel routines fft_scatter : 121.47s CPU 123.06s WALL ( 1418283 calls) PWSCF : 11m20.08s CPU 13m32.51s WALL This run was terminated on: 14:13:56 31May2015 =------------------------------------------------------------------------------= JOB DONE. 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