Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:36:44 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./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: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 51 20 5 2546 625 97 Max 52 21 6 2552 647 105 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: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Au read from file: /users/gautes/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 and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 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 0.4885712 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 -0.2193559 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 -0.1269956 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 -0.1039054 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 0.5268787), 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 0.5483818), 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 0.2727290 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 -0.1974744 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 0.4711538), 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 0.2211539), 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 0.0288462), 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 0.11 Mb ( 176, 42) NL pseudopotentials 0.13 Mb ( 88, 96) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 2547) G-vector shells 0.02 Mb ( 2506) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.45 Mb ( 176, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) 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 2.2 secs Computing kpt #: 2 total cpu time spent up to now is 2.5 secs Computing kpt #: 3 total cpu time spent up to now is 2.9 secs Computing kpt #: 4 total cpu time spent up to now is 3.2 secs Computing kpt #: 5 total cpu time spent up to now is 3.6 secs Computing kpt #: 6 total cpu time spent up to now is 3.9 secs Computing kpt #: 7 total cpu time spent up to now is 4.2 secs Computing kpt #: 8 total cpu time spent up to now is 4.6 secs Computing kpt #: 9 total cpu time spent up to now is 4.9 secs Computing kpt #: 10 total cpu time spent up to now is 5.2 secs Computing kpt #: 11 total cpu time spent up to now is 5.5 secs Computing kpt #: 12 total cpu time spent up to now is 5.8 secs Computing kpt #: 13 total cpu time spent up to now is 6.1 secs Computing kpt #: 14 total cpu time spent up to now is 6.5 secs Computing kpt #: 15 total cpu time spent up to now is 6.8 secs Computing kpt #: 16 total cpu time spent up to now is 7.1 secs Computing kpt #: 17 total cpu time spent up to now is 7.4 secs Computing kpt #: 18 total cpu time spent up to now is 7.7 secs Computing kpt #: 19 total cpu time spent up to now is 8.1 secs Computing kpt #: 20 total cpu time spent up to now is 8.4 secs Computing kpt #: 21 total cpu time spent up to now is 8.7 secs Computing kpt #: 22 total cpu time spent up to now is 9.0 secs Computing kpt #: 23 total cpu time spent up to now is 9.4 secs Computing kpt #: 24 total cpu time spent up to now is 9.7 secs Computing kpt #: 25 total cpu time spent up to now is 10.1 secs Computing kpt #: 26 total cpu time spent up to now is 10.5 secs Computing kpt #: 27 total cpu time spent up to now is 10.9 secs Computing kpt #: 28 total cpu time spent up to now is 11.3 secs Computing kpt #: 29 total cpu time spent up to now is 11.7 secs Computing kpt #: 30 total cpu time spent up to now is 12.1 secs Computing kpt #: 31 total cpu time spent up to now is 12.4 secs Computing kpt #: 32 total cpu time spent up to now is 12.8 secs Computing kpt #: 33 total cpu time spent up to now is 13.2 secs Computing kpt #: 34 total cpu time spent up to now is 13.5 secs Computing kpt #: 35 total cpu time spent up to now is 13.9 secs Computing kpt #: 36 total cpu time spent up to now is 14.3 secs Computing kpt #: 37 total cpu time spent up to now is 14.6 secs Computing kpt #: 38 total cpu time spent up to now is 14.9 secs Computing kpt #: 39 total cpu time spent up to now is 15.3 secs Computing kpt #: 40 total cpu time spent up to now is 15.6 secs Computing kpt #: 41 total cpu time spent up to now is 15.9 secs Computing kpt #: 42 total cpu time spent up to now is 16.2 secs Computing kpt #: 43 total cpu time spent up to now is 16.6 secs Computing kpt #: 44 total cpu time spent up to now is 16.9 secs Computing kpt #: 45 total cpu time spent up to now is 17.2 secs Computing kpt #: 46 total cpu time spent up to now is 17.5 secs Computing kpt #: 47 total cpu time spent up to now is 17.9 secs Computing kpt #: 48 total cpu time spent up to now is 18.2 secs Computing kpt #: 49 total cpu time spent up to now is 18.6 secs Computing kpt #: 50 total cpu time spent up to now is 18.9 secs Computing kpt #: 51 total cpu time spent up to now is 19.3 secs Computing kpt #: 52 total cpu time spent up to now is 19.7 secs Computing kpt #: 53 total cpu time spent up to now is 20.1 secs Computing kpt #: 54 total cpu time spent up to now is 20.5 secs Computing kpt #: 55 total cpu time spent up to now is 20.9 secs Computing kpt #: 56 total cpu time spent up to now is 21.2 secs Computing kpt #: 57 total cpu time spent up to now is 21.6 secs Computing kpt #: 58 total cpu time spent up to now is 22.0 secs Computing kpt #: 59 total cpu time spent up to now is 22.4 secs Computing kpt #: 60 total cpu time spent up to now is 22.8 secs Computing kpt #: 61 total cpu time spent up to now is 23.2 secs Computing kpt #: 62 total cpu time spent up to now is 23.6 secs Computing kpt #: 63 total cpu time spent up to now is 23.9 secs Computing kpt #: 64 total cpu time spent up to now is 24.3 secs Computing kpt #: 65 total cpu time spent up to now is 24.7 secs Computing kpt #: 66 total cpu time spent up to now is 25.1 secs Computing kpt #: 67 total cpu time spent up to now is 25.5 secs Computing kpt #: 68 total cpu time spent up to now is 25.8 secs Computing kpt #: 69 total cpu time spent up to now is 26.2 secs Computing kpt #: 70 total cpu time spent up to now is 26.6 secs Computing kpt #: 71 total cpu time spent up to now is 27.0 secs Computing kpt #: 72 total cpu time spent up to now is 27.3 secs Computing kpt #: 73 total cpu time spent up to now is 27.7 secs Computing kpt #: 74 total cpu time spent up to now is 28.1 secs Computing kpt #: 75 total cpu time spent up to now is 28.5 secs Computing kpt #: 76 total cpu time spent up to now is 28.8 secs Computing kpt #: 77 total cpu time spent up to now is 29.2 secs Computing kpt #: 78 total cpu time spent up to now is 29.6 secs Computing kpt #: 79 total cpu time spent up to now is 30.0 secs Computing kpt #: 80 total cpu time spent up to now is 30.5 secs Computing kpt #: 81 total cpu time spent up to now is 30.9 secs Computing kpt #: 82 total cpu time spent up to now is 31.4 secs Computing kpt #: 83 total cpu time spent up to now is 31.9 secs Computing kpt #: 84 total cpu time spent up to now is 32.4 secs Computing kpt #: 85 total cpu time spent up to now is 32.8 secs Computing kpt #: 86 total cpu time spent up to now is 33.2 secs Computing kpt #: 87 total cpu time spent up to now is 33.6 secs Computing kpt #: 88 total cpu time spent up to now is 34.0 secs Computing kpt #: 89 total cpu time spent up to now is 34.4 secs Computing kpt #: 90 total cpu time spent up to now is 34.8 secs Computing kpt #: 91 total cpu time spent up to now is 35.2 secs Computing kpt #: 92 total cpu time spent up to now is 35.6 secs Computing kpt #: 93 total cpu time spent up to now is 36.0 secs Computing kpt #: 94 total cpu time spent up to now is 36.4 secs Computing kpt #: 95 total cpu time spent up to now is 36.8 secs Computing kpt #: 96 total cpu time spent up to now is 37.2 secs Computing kpt #: 97 total cpu time spent up to now is 37.5 secs Computing kpt #: 98 total cpu time spent up to now is 37.9 secs Computing kpt #: 99 total cpu time spent up to now is 38.2 secs Computing kpt #: 100 total cpu time spent up to now is 38.5 secs Computing kpt #: 101 total cpu time spent up to now is 38.8 secs Computing kpt #: 102 total cpu time spent up to now is 39.1 secs Computing kpt #: 103 total cpu time spent up to now is 39.5 secs Computing kpt #: 104 total cpu time spent up to now is 39.8 secs Computing kpt #: 105 total cpu time spent up to now is 40.1 secs Computing kpt #: 106 total cpu time spent up to now is 40.4 secs Computing kpt #: 107 total cpu time spent up to now is 40.7 secs Computing kpt #: 108 total cpu time spent up to now is 41.0 secs Computing kpt #: 109 total cpu time spent up to now is 41.3 secs Computing kpt #: 110 total cpu time spent up to now is 41.6 secs Computing kpt #: 111 total cpu time spent up to now is 41.9 secs Computing kpt #: 112 total cpu time spent up to now is 42.2 secs Computing kpt #: 113 total cpu time spent up to now is 42.5 secs Computing kpt #: 114 total cpu time spent up to now is 42.8 secs Computing kpt #: 115 total cpu time spent up to now is 43.1 secs Computing kpt #: 116 total cpu time spent up to now is 43.4 secs Computing kpt #: 117 total cpu time spent up to now is 43.7 secs Computing kpt #: 118 total cpu time spent up to now is 44.0 secs Computing kpt #: 119 total cpu time spent up to now is 44.4 secs Computing kpt #: 120 total cpu time spent up to now is 44.7 secs Computing kpt #: 121 total cpu time spent up to now is 45.0 secs Computing kpt #: 122 total cpu time spent up to now is 45.3 secs Computing kpt #: 123 total cpu time spent up to now is 45.6 secs Computing kpt #: 124 total cpu time spent up to now is 45.9 secs Computing kpt #: 125 total cpu time spent up to now is 46.3 secs Computing kpt #: 126 total cpu time spent up to now is 46.6 secs Computing kpt #: 127 total cpu time spent up to now is 46.9 secs Computing kpt #: 128 total cpu time spent up to now is 47.2 secs Computing kpt #: 129 total cpu time spent up to now is 47.6 secs Computing kpt #: 130 total cpu time spent up to now is 47.9 secs Computing kpt #: 131 total cpu time spent up to now is 48.3 secs Computing kpt #: 132 total cpu time spent up to now is 48.7 secs Computing kpt #: 133 total cpu time spent up to now is 49.0 secs Computing kpt #: 134 total cpu time spent up to now is 49.4 secs Computing kpt #: 135 total cpu time spent up to now is 49.8 secs Computing kpt #: 136 total cpu time spent up to now is 50.2 secs Computing kpt #: 137 total cpu time spent up to now is 50.6 secs Computing kpt #: 138 total cpu time spent up to now is 51.0 secs Computing kpt #: 139 total cpu time spent up to now is 51.4 secs Computing kpt #: 140 total cpu time spent up to now is 51.8 secs Computing kpt #: 141 total cpu time spent up to now is 52.2 secs Computing kpt #: 142 total cpu time spent up to now is 52.6 secs Computing kpt #: 143 total cpu time spent up to now is 53.0 secs Computing kpt #: 144 total cpu time spent up to now is 53.3 secs Computing kpt #: 145 total cpu time spent up to now is 53.7 secs Computing kpt #: 146 total cpu time spent up to now is 54.1 secs Computing kpt #: 147 total cpu time spent up to now is 54.5 secs Computing kpt #: 148 total cpu time spent up to now is 54.9 secs Computing kpt #: 149 total cpu time spent up to now is 55.3 secs Computing kpt #: 150 total cpu time spent up to now is 55.7 secs Computing kpt #: 151 total cpu time spent up to now is 56.1 secs Computing kpt #: 152 total cpu time spent up to now is 56.5 secs Computing kpt #: 153 total cpu time spent up to now is 56.9 secs Computing kpt #: 154 total cpu time spent up to now is 57.2 secs Computing kpt #: 155 total cpu time spent up to now is 57.6 secs Computing kpt #: 156 total cpu time spent up to now is 57.9 secs Computing kpt #: 157 total cpu time spent up to now is 58.3 secs Computing kpt #: 158 total cpu time spent up to now is 58.6 secs Computing kpt #: 159 total cpu time spent up to now is 59.0 secs Computing kpt #: 160 total cpu time spent up to now is 59.3 secs Computing kpt #: 161 total cpu time spent up to now is 59.6 secs Computing kpt #: 162 total cpu time spent up to now is 60.0 secs Computing kpt #: 163 total cpu time spent up to now is 60.3 secs Computing kpt #: 164 total cpu time spent up to now is 60.7 secs Computing kpt #: 165 total cpu time spent up to now is 61.1 secs Computing kpt #: 166 total cpu time spent up to now is 61.4 secs Computing kpt #: 167 total cpu time spent up to now is 61.8 secs Computing kpt #: 168 total cpu time spent up to now is 62.2 secs Computing kpt #: 169 total cpu time spent up to now is 62.5 secs Computing kpt #: 170 total cpu time spent up to now is 62.9 secs Computing kpt #: 171 total cpu time spent up to now is 63.3 secs Computing kpt #: 172 total cpu time spent up to now is 63.7 secs Computing kpt #: 173 total cpu time spent up to now is 64.1 secs Computing kpt #: 174 total cpu time spent up to now is 64.4 secs Computing kpt #: 175 total cpu time spent up to now is 64.8 secs Computing kpt #: 176 total cpu time spent up to now is 65.1 secs Computing kpt #: 177 total cpu time spent up to now is 65.5 secs Computing kpt #: 178 total cpu time spent up to now is 65.8 secs Computing kpt #: 179 total cpu time spent up to now is 66.2 secs Computing kpt #: 180 total cpu time spent up to now is 66.6 secs Computing kpt #: 181 total cpu time spent up to now is 67.0 secs Computing kpt #: 182 total cpu time spent up to now is 67.4 secs Computing kpt #: 183 total cpu time spent up to now is 67.8 secs Computing kpt #: 184 total cpu time spent up to now is 68.2 secs Computing kpt #: 185 total cpu time spent up to now is 68.6 secs Computing kpt #: 186 total cpu time spent up to now is 69.0 secs Computing kpt #: 187 total cpu time spent up to now is 69.4 secs Computing kpt #: 188 total cpu time spent up to now is 69.8 secs Computing kpt #: 189 total cpu time spent up to now is 70.2 secs Computing kpt #: 190 total cpu time spent up to now is 70.6 secs Computing kpt #: 191 total cpu time spent up to now is 70.9 secs Computing kpt #: 192 total cpu time spent up to now is 71.3 secs Computing kpt #: 193 total cpu time spent up to now is 71.7 secs Computing kpt #: 194 total cpu time spent up to now is 72.1 secs Computing kpt #: 195 total cpu time spent up to now is 72.5 secs Computing kpt #: 196 total cpu time spent up to now is 72.8 secs Computing kpt #: 197 total cpu time spent up to now is 73.1 secs Computing kpt #: 198 total cpu time spent up to now is 73.4 secs Computing kpt #: 199 total cpu time spent up to now is 73.7 secs Computing kpt #: 200 total cpu time spent up to now is 74.1 secs Computing kpt #: 201 total cpu time spent up to now is 74.4 secs Computing kpt #: 202 total cpu time spent up to now is 74.7 secs Computing kpt #: 203 total cpu time spent up to now is 75.0 secs Computing kpt #: 204 total cpu time spent up to now is 75.4 secs Computing kpt #: 205 total cpu time spent up to now is 75.7 secs Computing kpt #: 206 total cpu time spent up to now is 76.0 secs Computing kpt #: 207 total cpu time spent up to now is 76.3 secs Computing kpt #: 208 total cpu time spent up to now is 76.7 secs Computing kpt #: 209 total cpu time spent up to now is 77.0 secs Computing kpt #: 210 total cpu time spent up to now is 77.3 secs Computing kpt #: 211 total cpu time spent up to now is 77.6 secs Computing kpt #: 212 total cpu time spent up to now is 78.0 secs Computing kpt #: 213 total cpu time spent up to now is 78.3 secs Computing kpt #: 214 total cpu time spent up to now is 78.6 secs Computing kpt #: 215 total cpu time spent up to now is 78.9 secs Computing kpt #: 216 total cpu time spent up to now is 79.3 secs Computing kpt #: 217 total cpu time spent up to now is 79.6 secs Computing kpt #: 218 total cpu time spent up to now is 79.9 secs Computing kpt #: 219 total cpu time spent up to now is 80.3 secs Computing kpt #: 220 total cpu time spent up to now is 80.6 secs Computing kpt #: 221 total cpu time spent up to now is 81.0 secs Computing kpt #: 222 total cpu time spent up to now is 81.3 secs Computing kpt #: 223 total cpu time spent up to now is 81.7 secs Computing kpt #: 224 total cpu time spent up to now is 82.1 secs Computing kpt #: 225 total cpu time spent up to now is 82.4 secs Computing kpt #: 226 total cpu time spent up to now is 82.8 secs Computing kpt #: 227 total cpu time spent up to now is 83.2 secs Computing kpt #: 228 total cpu time spent up to now is 83.6 secs Computing kpt #: 229 total cpu time spent up to now is 84.0 secs Computing kpt #: 230 total cpu time spent up to now is 84.5 secs Computing kpt #: 231 total cpu time spent up to now is 84.9 secs Computing kpt #: 232 total cpu time spent up to now is 85.3 secs Computing kpt #: 233 total cpu time spent up to now is 85.7 secs Computing kpt #: 234 total cpu time spent up to now is 86.1 secs Computing kpt #: 235 total cpu time spent up to now is 86.6 secs Computing kpt #: 236 total cpu time spent up to now is 87.0 secs Computing kpt #: 237 total cpu time spent up to now is 87.4 secs Computing kpt #: 238 total cpu time spent up to now is 87.8 secs Computing kpt #: 239 total cpu time spent up to now is 88.2 secs Computing kpt #: 240 total cpu time spent up to now is 88.6 secs Computing kpt #: 241 total cpu time spent up to now is 89.0 secs Computing kpt #: 242 total cpu time spent up to now is 89.4 secs Computing kpt #: 243 total cpu time spent up to now is 89.8 secs Computing kpt #: 244 total cpu time spent up to now is 90.1 secs Computing kpt #: 245 total cpu time spent up to now is 90.4 secs Computing kpt #: 246 total cpu time spent up to now is 90.8 secs Computing kpt #: 247 total cpu time spent up to now is 91.1 secs Computing kpt #: 248 total cpu time spent up to now is 91.5 secs Computing kpt #: 249 total cpu time spent up to now is 91.9 secs Computing kpt #: 250 total cpu time spent up to now is 92.2 secs Computing kpt #: 251 total cpu time spent up to now is 92.6 secs Computing kpt #: 252 total cpu time spent up to now is 93.0 secs Computing kpt #: 253 total cpu time spent up to now is 93.4 secs Computing kpt #: 254 total cpu time spent up to now is 93.8 secs Computing kpt #: 255 total cpu time spent up to now is 94.1 secs Computing kpt #: 256 total cpu time spent up to now is 94.5 secs Computing kpt #: 257 total cpu time spent up to now is 94.8 secs Computing kpt #: 258 total cpu time spent up to now is 95.2 secs Computing kpt #: 259 total cpu time spent up to now is 95.5 secs Computing kpt #: 260 total cpu time spent up to now is 95.9 secs Computing kpt #: 261 total cpu time spent up to now is 96.2 secs Computing kpt #: 262 total cpu time spent up to now is 96.6 secs Computing kpt #: 263 total cpu time spent up to now is 96.9 secs Computing kpt #: 264 total cpu time spent up to now is 97.3 secs Computing kpt #: 265 total cpu time spent up to now is 97.6 secs Computing kpt #: 266 total cpu time spent up to now is 97.9 secs Computing kpt #: 267 total cpu time spent up to now is 98.3 secs Computing kpt #: 268 total cpu time spent up to now is 98.6 secs Computing kpt #: 269 total cpu time spent up to now is 98.9 secs Computing kpt #: 270 total cpu time spent up to now is 99.3 secs Computing kpt #: 271 total cpu time spent up to now is 99.6 secs Computing kpt #: 272 total cpu time spent up to now is 99.9 secs Computing kpt #: 273 total cpu time spent up to now is 100.2 secs Computing kpt #: 274 total cpu time spent up to now is 100.5 secs Computing kpt #: 275 total cpu time spent up to now is 100.9 secs Computing kpt #: 276 total cpu time spent up to now is 101.2 secs Computing kpt #: 277 total cpu time spent up to now is 101.5 secs Computing kpt #: 278 total cpu time spent up to now is 101.8 secs Computing kpt #: 279 total cpu time spent up to now is 102.1 secs Computing kpt #: 280 total cpu time spent up to now is 102.5 secs Computing kpt #: 281 total cpu time spent up to now is 102.8 secs Computing kpt #: 282 total cpu time spent up to now is 103.1 secs Computing kpt #: 283 total cpu time spent up to now is 103.4 secs Computing kpt #: 284 total cpu time spent up to now is 103.7 secs Computing kpt #: 285 total cpu time spent up to now is 104.0 secs Computing kpt #: 286 total cpu time spent up to now is 104.3 secs Computing kpt #: 287 total cpu time spent up to now is 104.6 secs Computing kpt #: 288 total cpu time spent up to now is 105.0 secs Computing kpt #: 289 total cpu time spent up to now is 105.3 secs Computing kpt #: 290 total cpu time spent up to now is 105.7 secs Computing kpt #: 291 total cpu time spent up to now is 106.0 secs Computing kpt #: 292 total cpu time spent up to now is 106.4 secs Computing kpt #: 293 total cpu time spent up to now is 106.7 secs Computing kpt #: 294 total cpu time spent up to now is 107.0 secs Computing kpt #: 295 total cpu time spent up to now is 107.3 secs Computing kpt #: 296 total cpu time spent up to now is 107.7 secs Computing kpt #: 297 total cpu time spent up to now is 108.0 secs Computing kpt #: 298 total cpu time spent up to now is 108.3 secs Computing kpt #: 299 total cpu time spent up to now is 108.6 secs Computing kpt #: 300 total cpu time spent up to now is 108.9 secs Computing kpt #: 301 total cpu time spent up to now is 109.3 secs Computing kpt #: 302 total cpu time spent up to now is 109.6 secs Computing kpt #: 303 total cpu time spent up to now is 109.9 secs Computing kpt #: 304 total cpu time spent up to now is 110.2 secs Computing kpt #: 305 total cpu time spent up to now is 110.6 secs Computing kpt #: 306 total cpu time spent up to now is 110.9 secs Computing kpt #: 307 total cpu time spent up to now is 111.3 secs Computing kpt #: 308 total cpu time spent up to now is 111.6 secs Computing kpt #: 309 total cpu time spent up to now is 111.9 secs Computing kpt #: 310 total cpu time spent up to now is 112.3 secs Computing kpt #: 311 total cpu time spent up to now is 112.7 secs Computing kpt #: 312 total cpu time spent up to now is 113.1 secs Computing kpt #: 313 total cpu time spent up to now is 113.5 secs Computing kpt #: 314 total cpu time spent up to now is 113.9 secs Computing kpt #: 315 total cpu time spent up to now is 114.2 secs Computing kpt #: 316 total cpu time spent up to now is 114.6 secs Computing kpt #: 317 total cpu time spent up to now is 115.0 secs Computing kpt #: 318 total cpu time spent up to now is 115.4 secs Computing kpt #: 319 total cpu time spent up to now is 115.7 secs Computing kpt #: 320 total cpu time spent up to now is 116.1 secs Computing kpt #: 321 total cpu time spent up to now is 116.4 secs Computing kpt #: 322 total cpu time spent up to now is 116.8 secs Computing kpt #: 323 total cpu time spent up to now is 117.1 secs Computing kpt #: 324 total cpu time spent up to now is 117.4 secs Computing kpt #: 325 total cpu time spent up to now is 117.7 secs Computing kpt #: 326 total cpu time spent up to now is 118.1 secs Computing kpt #: 327 total cpu time spent up to now is 118.4 secs Computing kpt #: 328 total cpu time spent up to now is 118.7 secs Computing kpt #: 329 total cpu time spent up to now is 119.0 secs Computing kpt #: 330 total cpu time spent up to now is 119.4 secs Computing kpt #: 331 total cpu time spent up to now is 119.7 secs Computing kpt #: 332 total cpu time spent up to now is 120.0 secs Computing kpt #: 333 total cpu time spent up to now is 120.4 secs Computing kpt #: 334 total cpu time spent up to now is 120.8 secs Computing kpt #: 335 total cpu time spent up to now is 121.3 secs Computing kpt #: 336 total cpu time spent up to now is 121.7 secs Computing kpt #: 337 total cpu time spent up to now is 122.2 secs Computing kpt #: 338 total cpu time spent up to now is 122.6 secs Computing kpt #: 339 total cpu time spent up to now is 123.0 secs Computing kpt #: 340 total cpu time spent up to now is 123.4 secs Computing kpt #: 341 total cpu time spent up to now is 123.9 secs Computing kpt #: 342 total cpu time spent up to now is 124.3 secs Computing kpt #: 343 total cpu time spent up to now is 124.7 secs Computing kpt #: 344 total cpu time spent up to now is 125.2 secs Computing kpt #: 345 total cpu time spent up to now is 125.6 secs Computing kpt #: 346 total cpu time spent up to now is 126.0 secs Computing kpt #: 347 total cpu time spent up to now is 126.5 secs Computing kpt #: 348 total cpu time spent up to now is 126.9 secs Computing kpt #: 349 total cpu time spent up to now is 127.4 secs Computing kpt #: 350 total cpu time spent up to now is 127.8 secs Computing kpt #: 351 total cpu time spent up to now is 128.2 secs Computing kpt #: 352 total cpu time spent up to now is 128.6 secs Computing kpt #: 353 total cpu time spent up to now is 129.0 secs Computing kpt #: 354 total cpu time spent up to now is 129.5 secs Computing kpt #: 355 total cpu time spent up to now is 129.9 secs Computing kpt #: 356 total cpu time spent up to now is 130.3 secs Computing kpt #: 357 total cpu time spent up to now is 130.7 secs Computing kpt #: 358 total cpu time spent up to now is 131.0 secs Computing kpt #: 359 total cpu time spent up to now is 131.4 secs Computing kpt #: 360 total cpu time spent up to now is 131.7 secs Computing kpt #: 361 total cpu time spent up to now is 132.1 secs Computing kpt #: 362 total cpu time spent up to now is 132.4 secs Computing kpt #: 363 total cpu time spent up to now is 132.7 secs Computing kpt #: 364 total cpu time spent up to now is 133.1 secs Computing kpt #: 365 total cpu time spent up to now is 133.4 secs Computing kpt #: 366 total cpu time spent up to now is 133.8 secs Computing kpt #: 367 total cpu time spent up to now is 134.1 secs Computing kpt #: 368 total cpu time spent up to now is 134.4 secs Computing kpt #: 369 total cpu time spent up to now is 134.7 secs Computing kpt #: 370 total cpu time spent up to now is 135.1 secs Computing kpt #: 371 total cpu time spent up to now is 135.4 secs Computing kpt #: 372 total cpu time spent up to now is 135.7 secs Computing kpt #: 373 total cpu time spent up to now is 136.0 secs Computing kpt #: 374 total cpu time spent up to now is 136.4 secs Computing kpt #: 375 total cpu time spent up to now is 136.7 secs Computing kpt #: 376 total cpu time spent up to now is 137.0 secs Computing kpt #: 377 total cpu time spent up to now is 137.4 secs Computing kpt #: 378 total cpu time spent up to now is 137.7 secs Computing kpt #: 379 total cpu time spent up to now is 138.0 secs Computing kpt #: 380 total cpu time spent up to now is 138.3 secs Computing kpt #: 381 total cpu time spent up to now is 138.7 secs Computing kpt #: 382 total cpu time spent up to now is 139.0 secs Computing kpt #: 383 total cpu time spent up to now is 139.3 secs Computing kpt #: 384 total cpu time spent up to now is 139.6 secs Computing kpt #: 385 total cpu time spent up to now is 140.0 secs ethr = 2.94E-08, avg # of iterations = 21.2 total cpu time spent up to now is 140.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2857 PWs) bands (ev): -6.0177 -6.0177 -4.4229 -4.4229 1.2045 1.2045 1.9019 1.9019 2.5603 2.5603 3.4763 3.4763 4.0017 4.0017 4.2539 4.2539 4.7415 4.7415 5.0118 5.0118 5.4715 5.4715 6.0570 6.0570 6.0717 6.0717 6.4639 6.4639 7.0024 7.0024 7.4691 7.4691 7.6178 7.6178 10.2760 10.2760 10.9013 10.9013 10.9145 10.9145 13.7768 13.7768 k = 0.0125 0.0055-0.0039 ( 2855 PWs) bands (ev): -6.0172 -6.0172 -4.4233 -4.4233 1.2055 1.2055 1.9022 1.9022 2.5608 2.5608 3.4762 3.4762 4.0019 4.0019 4.2535 4.2535 4.7413 4.7413 5.0105 5.0105 5.4713 5.4713 6.0561 6.0561 6.0700 6.0700 6.4631 6.4631 7.0011 7.0011 7.4329 7.4329 7.6559 7.6559 10.2756 10.2756 10.8370 10.8370 10.9854 10.9854 13.7668 13.7668 k = 0.0250 0.0110-0.0078 ( 2858 PWs) bands (ev): -6.0154 -6.0154 -4.4246 -4.4246 1.2082 1.2082 1.9028 1.9028 2.5623 2.5623 3.4760 3.4760 4.0025 4.0025 4.2523 4.2523 4.7408 4.7408 5.0069 5.0069 5.4707 5.4707 6.0534 6.0534 6.0648 6.0648 6.4606 6.4606 6.9970 6.9970 7.3669 7.3669 7.7277 7.7277 10.2745 10.2745 10.7743 10.7743 11.0682 11.0682 13.7384 13.7384 k = 0.0375 0.0164-0.0118 ( 2859 PWs) bands (ev): -6.0125 -6.0125 -4.4267 -4.4267 1.2128 1.2128 1.9039 1.9039 2.5647 2.5647 3.4757 3.4757 4.0034 4.0034 4.2503 4.2503 4.7398 4.7398 5.0009 5.0009 5.4697 5.4697 6.0481 6.0481 6.0572 6.0572 6.4563 6.4563 6.9892 6.9892 7.2990 7.2990 7.8056 7.8056 10.2727 10.2727 10.7201 10.7201 11.1561 11.1561 13.6954 13.6954 k = 0.0500 0.0219-0.0157 ( 2855 PWs) bands (ev): -6.0085 -6.0085 -4.4297 -4.4297 1.2191 1.2191 1.9055 1.9055 2.5681 2.5681 3.4752 3.4752 4.0048 4.0048 4.2475 4.2475 4.7385 4.7385 4.9925 4.9925 5.4683 5.4683 6.0382 6.0382 6.0493 6.0493 6.4500 6.4500 6.9765 6.9765 7.2370 7.2370 7.8828 7.8828 10.2704 10.2704 10.6756 10.6756 11.2479 11.2479 13.6423 13.6423 k = 0.0625 0.0274-0.0196 ( 2857 PWs) bands (ev): -6.0033 -6.0033 -4.4335 -4.4335 1.2272 1.2272 1.9075 1.9075 2.5722 2.5722 3.4746 3.4746 4.0065 4.0065 4.2438 4.2438 4.7368 4.7368 4.9818 4.9818 5.4666 5.4666 6.0231 6.0231 6.0419 6.0419 6.4415 6.4415 6.9568 6.9568 7.1847 7.1847 7.9563 7.9563 10.2678 10.2678 10.6420 10.6420 11.3430 11.3430 13.5827 13.5827 k = 0.0750 0.0329-0.0235 ( 2855 PWs) bands (ev): -5.9970 -5.9970 -4.4381 -4.4381 1.2370 1.2370 1.9099 1.9099 2.5772 2.5772 3.4739 3.4739 4.0086 4.0086 4.2393 4.2393 4.7346 4.7346 4.9691 4.9691 5.4645 5.4645 6.0043 6.0043 6.0340 6.0340 6.4304 6.4304 6.9293 6.9293 7.1446 7.1446 8.0241 8.0241 10.2651 10.2651 10.6204 10.6204 11.4403 11.4403 13.5199 13.5199 k = 0.0875 0.0384-0.0274 ( 2852 PWs) bands (ev): -5.9897 -5.9897 -4.4435 -4.4435 1.2483 1.2483 1.9128 1.9128 2.5829 2.5829 3.4732 3.4732 4.0111 4.0111 4.2340 4.2340 4.7318 4.7318 4.9544 4.9544 5.4622 5.4622 5.9827 5.9827 6.0250 6.0250 6.4167 6.4167 6.8950 6.8950 7.1160 7.1160 8.0842 8.0842 10.2627 10.2627 10.6117 10.6117 11.5390 11.5390 13.4566 13.4566 k = 0.1000 0.0438-0.0314 ( 2851 PWs) bands (ev): -5.9812 -5.9812 -4.4497 -4.4497 1.2612 1.2612 1.9161 1.9161 2.5891 2.5891 3.4724 3.4724 4.0139 4.0139 4.2277 4.2277 4.7284 4.7284 4.9381 4.9381 5.4597 5.4597 5.9587 5.9587 6.0148 6.0148 6.4001 6.4001 6.8571 6.8571 7.0960 7.0960 8.1354 8.1354 10.2606 10.2606 10.6170 10.6170 11.6377 11.6377 13.3952 13.3952 k = 0.1125 0.0493-0.0353 ( 2849 PWs) bands (ev): -5.9717 -5.9717 -4.4566 -4.4566 1.2754 1.2754 1.9199 1.9199 2.5958 2.5958 3.4716 3.4716 4.0170 4.0170 4.2207 4.2207 4.7242 4.7242 4.9206 4.9206 5.4568 5.4568 5.9329 5.9329 6.0036 6.0036 6.3807 6.3807 6.8191 6.8191 7.0813 7.0813 8.1765 8.1765 10.2590 10.2590 10.6368 10.6368 11.7351 11.7351 13.3381 13.3381 k = 0.1250 0.0548-0.0392 ( 2842 PWs) bands (ev): -5.9612 -5.9612 -4.4643 -4.4643 1.2910 1.2910 1.9242 1.9242 2.6027 2.6027 3.4709 3.4709 4.0203 4.0203 4.2129 4.2129 4.7190 4.7190 4.9022 4.9022 5.4538 5.4538 5.9058 5.9058 5.9911 5.9911 6.3587 6.3587 6.7829 6.7829 7.0694 7.0694 8.2068 8.2068 10.2579 10.2579 10.6716 10.6716 11.8296 11.8296 13.2877 13.2877 k = 0.1375 0.0603-0.0431 ( 2845 PWs) bands (ev): -5.9497 -5.9497 -4.4727 -4.4727 1.3077 1.3077 1.9289 1.9289 2.6097 2.6097 3.4704 3.4704 4.0237 4.0237 4.2045 4.2045 4.7128 4.7128 4.8837 4.8837 5.4505 5.4505 5.8779 5.8779 5.9774 5.9774 6.3347 6.3347 6.7494 6.7494 7.0588 7.0588 8.2261 8.2261 10.2574 10.2574 10.7210 10.7210 11.9188 11.9188 13.2469 13.2469 k = 0.1500 0.0658-0.0471 ( 2850 PWs) bands (ev): -5.9373 -5.9373 -4.4818 -4.4818 1.3255 1.3255 1.9341 1.9341 2.6166 2.6166 3.4701 3.4701 4.0270 4.0270 4.1956 4.1956 4.7052 4.7052 4.8656 4.8656 5.4470 5.4470 5.8495 5.8495 5.9624 5.9624 6.3093 6.3093 6.7189 6.7189 7.0485 7.0485 8.2346 8.2346 10.2578 10.2578 10.7846 10.7846 12.0004 12.0004 13.2186 13.2186 k = 0.1625 0.0712-0.0510 ( 2846 PWs) bands (ev): -5.9239 -5.9239 -4.4915 -4.4915 1.3441 1.3441 1.9398 1.9398 2.6231 2.6231 3.4701 3.4701 4.0299 4.0299 4.1868 4.1868 4.6961 4.6961 4.8485 4.8485 5.4431 5.4431 5.8210 5.8210 5.9461 5.9461 6.2833 6.2833 6.6909 6.6909 7.0380 7.0380 8.2329 8.2329 10.2590 10.2590 10.8611 10.8611 12.0715 12.0715 13.2061 13.2061 k = 0.1750 0.0767-0.0549 ( 2849 PWs) bands (ev): -5.9098 -5.9098 -4.5018 -4.5018 1.3634 1.3634 1.9460 1.9460 2.6290 2.6290 3.4707 3.4707 4.0319 4.0319 4.1785 4.1785 4.6856 4.6856 4.8329 4.8329 5.4388 5.4388 5.7927 5.7927 5.9285 5.9285 6.2576 6.2576 6.6649 6.6649 7.0267 7.0267 8.2217 8.2217 10.2613 10.2613 10.9493 10.9493 12.1294 12.1294 13.2121 13.2121 k = 0.1875 0.0822-0.0588 ( 2849 PWs) bands (ev): -5.8948 -5.8948 -4.5127 -4.5127 1.3833 1.3833 1.9527 1.9527 2.6340 2.6340 3.4719 3.4719 4.0325 4.0325 4.1715 4.1715 4.6736 4.6736 4.8192 4.8192 5.4341 5.4341 5.7647 5.7647 5.9096 5.9096 6.2328 6.2328 6.6404 6.6404 7.0146 7.0146 8.2021 8.2021 10.2649 10.2649 11.0477 11.0477 12.1726 12.1726 13.2384 13.2384 k = 0.2000 0.0877-0.0627 ( 2845 PWs) bands (ev): -5.8791 -5.8791 -4.5242 -4.5242 1.4036 1.4036 1.9600 1.9600 2.6379 2.6379 3.4739 3.4739 4.0307 4.0307 4.1669 4.1669 4.6605 4.6605 4.8075 4.8075 5.4287 5.4287 5.7370 5.7370 5.8897 5.8897 6.2095 6.2095 6.6167 6.6167 7.0013 7.0013 8.1752 8.1752 10.2697 10.2697 11.1547 11.1547 12.2013 12.2013 13.2848 13.2848 k = 0.2125 0.0932-0.0667 ( 2847 PWs) bands (ev): -5.8627 -5.8627 -4.5361 -4.5361 1.4240 1.4240 1.9678 1.9678 2.6402 2.6402 3.4770 3.4770 4.0261 4.0261 4.1656 4.1656 4.6467 4.6467 4.7975 4.7975 5.4225 5.4225 5.7096 5.7096 5.8691 5.8691 6.1883 6.1883 6.5934 6.5934 6.9869 6.9869 8.1418 8.1418 10.2760 10.2760 11.2686 11.2686 12.2175 12.2175 13.3491 13.3491 k = 0.2250 0.0986-0.0706 ( 2847 PWs) bands (ev): -5.8457 -5.8457 -4.5485 -4.5485 1.4444 1.4444 1.9762 1.9762 2.6409 2.6409 3.4812 3.4812 4.0184 4.0184 4.1680 4.1680 4.6327 4.6327 4.7890 4.7890 5.4153 5.4153 5.6825 5.6825 5.8484 5.8484 6.1694 6.1694 6.5701 6.5701 6.9713 6.9713 8.1031 8.1031 10.2837 10.2837 11.3881 11.3881 12.2243 12.2243 13.4281 13.4281 k = 0.2375 0.1041-0.0745 ( 2847 PWs) bands (ev): -5.8281 -5.8281 -4.5614 -4.5614 1.4646 1.4646 1.9852 1.9852 2.6397 2.6397 3.4869 3.4869 4.0080 4.0080 4.1741 4.1741 4.6189 4.6189 4.7817 4.7817 5.4069 5.4069 5.6555 5.6555 5.8283 5.8283 6.1529 6.1529 6.5463 6.5463 6.9544 6.9544 8.0598 8.0598 10.2928 10.2928 11.5115 11.5115 12.2251 12.2251 13.5181 13.5181 k = 0.2500 0.1096-0.0784 ( 2847 PWs) bands (ev): -5.8101 -5.8101 -4.5745 -4.5745 1.4843 1.4843 1.9948 1.9948 2.6363 2.6363 3.4942 3.4942 3.9956 3.9956 4.1836 4.1836 4.6056 4.6056 4.7753 4.7753 5.3968 5.3968 5.6290 5.6290 5.8093 5.8093 6.1388 6.1388 6.5217 6.5217 6.9365 6.9365 8.0129 8.0129 10.3034 10.3034 11.6372 11.6372 12.2232 12.2232 13.6155 13.6155 k = 0.2625 0.1151-0.0823 ( 2849 PWs) bands (ev): -5.7916 -5.7916 -4.5880 -4.5880 1.5035 1.5035 2.0049 2.0049 2.6309 2.6309 3.5032 3.5032 3.9820 3.9820 4.1959 4.1959 4.5928 4.5928 4.7697 4.7697 5.3849 5.3849 5.6031 5.6031 5.7920 5.7920 6.1269 6.1269 6.4961 6.4961 6.9174 6.9174 7.9632 7.9632 10.3152 10.3152 11.7631 11.7631 12.2217 12.2217 13.7169 13.7169 k = 0.2750 0.1206-0.0863 ( 2853 PWs) bands (ev): -5.7729 -5.7729 -4.6018 -4.6018 1.5219 1.5219 2.0156 2.0156 2.6233 2.6233 3.5141 3.5141 3.9679 3.9679 4.2107 4.2107 4.5807 4.5807 4.7646 4.7646 5.3706 5.3706 5.5784 5.5784 5.7768 5.7768 6.1170 6.1170 6.4692 6.4692 6.8973 6.8973 7.9114 7.9114 10.3283 10.3283 11.8857 11.8857 12.2247 12.2247 13.8193 13.8193 k = 0.2875 0.1260-0.0902 ( 2865 PWs) bands (ev): -5.7540 -5.7540 -4.6157 -4.6157 1.5394 1.5394 2.0267 2.0267 2.6137 2.6137 3.5269 3.5269 3.9538 3.9538 4.2274 4.2274 4.5691 4.5691 4.7599 4.7599 5.3540 5.3540 5.5557 5.5557 5.7637 5.7637 6.1090 6.1090 6.4410 6.4410 6.8763 6.8763 7.8582 7.8582 10.3424 10.3424 11.9972 11.9972 12.2401 12.2401 13.9191 13.9191 k = 0.3000 0.1315-0.0941 ( 2863 PWs) bands (ev): -5.7350 -5.7350 -4.6298 -4.6298 1.5559 1.5559 2.0382 2.0382 2.6022 2.6022 3.5416 3.5416 3.9402 3.9402 4.2456 4.2456 4.5580 4.5580 4.7555 4.7555 5.3350 5.3350 5.5354 5.5354 5.7528 5.7528 6.1025 6.1025 6.4114 6.4114 6.8545 6.8545 7.8044 7.8044 10.3574 10.3574 12.0797 12.0797 12.2854 12.2854 14.0122 14.0122 k = 0.3125 0.1370-0.0980 ( 2863 PWs) bands (ev): -5.7159 -5.7159 -4.6439 -4.6439 1.5712 1.5712 2.0501 2.0501 2.5891 2.5891 3.5582 3.5582 3.9273 3.9273 4.2648 4.2648 4.5472 4.5472 4.7515 4.7515 5.3143 5.3143 5.5178 5.5178 5.7439 5.7439 6.0971 6.0971 6.3804 6.3804 6.8319 6.8319 7.7507 7.7507 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 -4.6580 -4.6580 1.5853 1.5853 2.0621 2.0621 2.5749 2.5749 3.5766 3.5766 3.9154 3.9154 4.2844 4.2844 4.5368 4.5368 4.7479 4.7479 5.2927 5.2927 5.5029 5.5029 5.7369 5.7369 6.0925 6.0925 6.3484 6.3484 6.8087 6.8087 7.6977 7.6977 10.3894 10.3894 12.1396 12.1396 12.4823 12.4823 14.1535 14.1535 k = 0.3375 0.1480-0.1059 ( 2858 PWs) bands (ev): -5.6784 -5.6784 -4.6720 -4.6720 1.5982 1.5982 2.0742 2.0742 2.5597 2.5597 3.5967 3.5967 3.9046 3.9046 4.3034 4.3034 4.5266 4.5266 4.7448 4.7448 5.2713 5.2713 5.4905 5.4905 5.7313 5.7313 6.0878 6.0878 6.3160 6.3160 6.7848 6.7848 7.6462 7.6462 10.4059 10.4059 12.1497 12.1497 12.5994 12.5994 14.1909 14.1909 k = 0.3500 0.1534-0.1098 ( 2859 PWs) bands (ev): -5.6601 -5.6601 -4.6857 -4.6857 1.6098 1.6098 2.0862 2.0862 2.5441 2.5441 3.6182 3.6182 3.8950 3.8950 4.3206 4.3206 4.5172 4.5172 4.7423 4.7423 5.2514 5.2514 5.4803 5.4803 5.7270 5.7270 6.0819 6.0819 6.2843 6.2843 6.7604 6.7604 7.5968 7.5968 10.4225 10.4225 12.1575 12.1575 12.7169 12.7169 14.2080 14.2080 k = 0.3625 0.1589-0.1137 ( 2862 PWs) bands (ev): -5.6424 -5.6424 -4.6991 -4.6991 1.6201 1.6201 2.0978 2.0978 2.5284 2.5284 3.6410 3.6410 3.8868 3.8868 4.3342 4.3342 4.5095 4.5095 4.7406 4.7406 5.2342 5.2342 5.4720 5.4720 5.7237 5.7237 6.0730 6.0730 6.2552 6.2552 6.7355 6.7355 7.5499 7.5499 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 -4.7121 -4.7121 1.6292 1.6292 2.1090 2.1090 2.5130 2.5130 3.6648 3.6648 3.8800 3.8800 4.3420 4.3420 4.5048 4.5048 4.7398 4.7398 5.2205 5.2205 5.4654 5.4654 5.7211 5.7211 6.0586 6.0586 6.2313 6.2313 6.7102 6.7102 7.5062 7.5062 10.4548 10.4548 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 -4.7245 -4.7245 1.6371 1.6371 2.1195 2.1195 2.4983 2.4983 3.6892 3.6892 3.8748 3.8748 4.3420 4.3420 4.5043 4.5043 4.7401 4.7401 5.2113 5.2113 5.4604 5.4604 5.7189 5.7189 6.0366 6.0366 6.2150 6.2150 6.6847 6.6847 7.4661 7.4661 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): -5.5940 -5.5940 -4.7361 -4.7361 1.6438 1.6438 2.1292 2.1292 2.4846 2.4846 3.7136 3.7136 3.8717 3.8717 4.3336 4.3336 4.5081 4.5081 4.7414 4.7414 5.2070 5.2070 5.4569 5.4569 5.7168 5.7168 6.0069 6.0069 6.2069 6.2069 6.6593 6.6593 7.4299 7.4299 10.4845 10.4845 12.1888 12.1888 13.1455 13.1455 14.1867 14.1867 k = 0.4125 0.1808-0.1294 ( 2858 PWs) bands (ev): -5.5800 -5.5800 -4.7469 -4.7469 1.6496 1.6496 2.1379 2.1379 2.4721 2.4721 3.7370 3.7370 3.8712 3.8712 4.3180 4.3180 4.5149 4.5149 4.7436 4.7436 5.2076 5.2076 5.4551 5.4551 5.7144 5.7144 5.9715 5.9715 6.2054 6.2054 6.6342 6.6342 7.3978 7.3978 10.4977 10.4977 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 -4.7567 -4.7567 1.6543 1.6543 2.1456 2.1456 2.4611 2.4611 3.7582 3.7582 3.8742 3.8742 4.2971 4.2971 4.5228 4.5228 4.7464 4.7464 5.2128 5.2128 5.4551 5.4551 5.7110 5.7110 5.9334 5.9334 6.2085 6.2085 6.6099 6.6099 7.3700 7.3700 10.5096 10.5096 12.2048 12.2048 13.3181 13.3181 14.1607 14.1607 k = 0.4375 0.1918-0.1372 ( 2858 PWs) bands (ev): -5.5564 -5.5564 -4.7653 -4.7653 1.6582 1.6582 2.1520 2.1520 2.4517 2.4517 3.7754 3.7754 3.8820 3.8820 4.2731 4.2731 4.5305 4.5305 4.7495 4.7495 5.2217 5.2217 5.4573 5.4573 5.7060 5.7060 5.8954 5.8954 6.2145 6.2145 6.5869 6.5869 7.3465 7.3465 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): -5.5471 -5.5471 -4.7726 -4.7726 1.6613 1.6613 2.1573 2.1573 2.4440 2.4440 3.7876 3.7876 3.8946 3.8946 4.2478 4.2478 4.5373 4.5373 4.7526 4.7526 5.2331 5.2331 5.4617 5.4617 5.6984 5.6984 5.8607 5.8607 6.2219 6.2219 6.5660 6.5660 7.3275 7.3275 10.5288 10.5288 12.2183 12.2183 13.4520 13.4520 14.1352 14.1352 k = 0.4625 0.2028-0.1451 ( 2864 PWs) bands (ev): -5.5397 -5.5397 -4.7784 -4.7784 1.6636 1.6636 2.1613 2.1613 2.4380 2.4380 3.7951 3.7951 3.9106 3.9106 4.2233 4.2233 4.5426 4.5426 4.7553 4.7553 5.2449 5.2449 5.4685 5.4685 5.6873 5.6873 5.8323 5.8323 6.2295 6.2295 6.5481 6.5481 7.3127 7.3127 10.5358 10.5358 12.2236 12.2236 13.5019 13.5019 14.1243 14.1243 k = 0.4750 0.2082-0.1490 ( 2866 PWs) bands (ev): -5.5343 -5.5343 -4.7827 -4.7827 1.6652 1.6652 2.1642 2.1642 2.4337 2.4337 3.7992 3.7992 3.9266 3.9266 4.2020 4.2020 4.5464 4.5464 4.7574 4.7574 5.2553 5.2553 5.4769 5.4769 5.6737 5.6737 5.8125 5.8125 6.2361 6.2361 6.5341 6.5341 7.3022 7.3022 10.5408 10.5408 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 -4.7853 -4.7853 1.6661 1.6661 2.1659 2.1659 2.4312 2.4312 3.8012 3.8012 3.9387 3.9387 4.1870 4.1870 4.5486 4.5486 4.7587 4.7587 5.2623 5.2623 5.4844 5.4844 5.6614 5.6614 5.8014 5.8014 6.2407 6.2407 6.5252 6.5252 7.2960 7.2960 10.5439 10.5439 12.2299 12.2299 13.5613 13.5613 14.1100 14.1100 k = 0.5000 0.2192-0.1569 ( 2864 PWs) bands (ev): -5.5299 -5.5299 -4.7862 -4.7862 1.6664 1.6664 2.1665 2.1665 2.4303 2.4303 3.8018 3.8018 3.9433 3.9433 4.1815 4.1815 4.5494 4.5494 4.7591 4.7591 5.2648 5.2648 5.4876 5.4876 5.6563 5.6563 5.7979 5.7979 6.2423 6.2423 6.5222 6.5222 7.2939 7.2939 10.5449 10.5449 12.2307 12.2307 13.5690 13.5690 14.1081 14.1081 k = 0.5000 0.2192-0.1569 ( 2864 PWs) bands (ev): -5.5299 -5.5299 -4.7862 -4.7862 1.6664 1.6664 2.1665 2.1665 2.4303 2.4303 3.8018 3.8018 3.9433 3.9433 4.1815 4.1815 4.5494 4.5494 4.7591 4.7591 5.2648 5.2648 5.4876 5.4876 5.6563 5.6563 5.7979 5.7979 6.2423 6.2423 6.5222 6.5222 7.2939 7.2939 10.5449 10.5449 12.2307 12.2307 13.5690 13.5690 14.1081 14.1081 k = 0.5037 0.2208-0.1430 ( 2866 PWs) bands (ev): -5.5296 -5.5296 -4.7864 -4.7864 1.6664 1.6664 2.1665 2.1665 2.4297 2.4297 3.7977 3.7977 3.9393 3.9393 4.1886 4.1886 4.5495 4.5495 4.7575 4.7575 5.2640 5.2640 5.4876 5.4876 5.6614 5.6614 5.7956 5.7956 6.2414 6.2414 6.5270 6.5270 7.2973 7.2973 10.5421 10.5421 12.2150 12.2150 13.5792 13.5792 14.0981 14.0981 k = 0.5073 0.2224-0.1291 ( 2863 PWs) bands (ev): -5.5288 -5.5288 -4.7873 -4.7873 1.6662 1.6662 2.1666 2.1666 2.4276 2.4276 3.7853 3.7853 3.9301 3.9301 4.2073 4.2073 4.5497 4.5497 4.7528 4.7528 5.2617 5.2617 5.4879 5.4879 5.6763 5.6763 5.7891 5.7891 6.2391 6.2391 6.5410 6.5410 7.3075 7.3075 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): -5.5274 -5.5274 -4.7886 -4.7886 1.6658 1.6658 2.1668 2.1668 2.4242 2.4242 3.7642 3.7642 3.9210 3.9210 4.2324 4.2324 4.5500 4.5500 4.7452 4.7452 5.2584 5.2584 5.4888 5.4888 5.6997 5.6997 5.7794 5.7794 6.2359 6.2359 6.5633 6.5633 7.3243 7.3243 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 -4.7905 -4.7905 1.6654 1.6654 2.1670 2.1670 2.4195 2.4195 3.7358 3.7358 3.9150 3.9150 4.2594 4.2594 4.5501 4.5501 4.7348 4.7348 5.2548 5.2548 5.4904 5.4904 5.7291 5.7291 5.7689 5.7689 6.2325 6.2325 6.5923 6.5923 7.3476 7.3476 10.5000 10.5000 12.0098 12.0098 13.6789 13.6789 13.9928 13.9928 k = 0.5183 0.2272-0.0875 ( 2861 PWs) bands (ev): -5.5232 -5.5232 -4.7928 -4.7928 1.6647 1.6647 2.1674 2.1674 2.4136 2.4136 3.7025 3.7025 3.9125 3.9125 4.2854 4.2854 4.5500 4.5500 4.7221 4.7221 5.2513 5.2513 5.4921 5.4921 5.7445 5.7445 5.7783 5.7783 6.2295 6.2295 6.6271 6.6271 7.3770 7.3770 10.4754 10.4754 11.9060 11.9060 13.6860 13.6860 13.9764 13.9764 k = 0.5219 0.2288-0.0736 ( 2865 PWs) bands (ev): -5.5205 -5.5205 -4.7956 -4.7956 1.6639 1.6639 2.1678 2.1678 2.4065 2.4065 3.6667 3.6667 3.9128 3.9128 4.3087 4.3087 4.5492 4.5492 4.7077 4.7077 5.2485 5.2485 5.4927 5.4927 5.7343 5.7343 5.8203 5.8203 6.2270 6.2270 6.6663 6.6663 7.4121 7.4121 10.4459 10.4459 11.7925 11.7925 13.6495 13.6495 13.9975 13.9975 k = 0.5256 0.2304-0.0597 ( 2861 PWs) bands (ev): -5.5174 -5.5174 -4.7986 -4.7986 1.6629 1.6629 2.1684 2.1684 2.3983 2.3983 3.6304 3.6304 3.9152 3.9152 4.3281 4.3281 4.5474 4.5474 4.6921 4.6921 5.2464 5.2464 5.4911 5.4911 5.7229 5.7229 5.8721 5.8721 6.2253 6.2253 6.7094 6.7094 7.4524 7.4524 10.4118 10.4118 11.6725 11.6725 13.5796 13.5796 14.0448 14.0448 k = 0.5292 0.2320-0.0458 ( 2853 PWs) bands (ev): -5.5141 -5.5141 -4.8020 -4.8020 1.6617 1.6617 2.1691 2.1691 2.3891 2.3891 3.5948 3.5948 3.9192 3.9192 4.3434 4.3434 4.5444 4.5444 4.6760 4.6760 5.2452 5.2452 5.4860 5.4860 5.7137 5.7137 5.9308 5.9308 6.2245 6.2245 6.7555 6.7555 7.4972 7.4972 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 -4.8054 -4.8054 1.6602 1.6602 2.1699 2.1699 2.3791 2.3791 3.5606 3.5606 3.9243 3.9243 4.3545 4.3545 4.5397 4.5397 4.6602 4.6602 5.2447 5.2447 5.4768 5.4768 5.7076 5.7076 5.9955 5.9955 6.2252 6.2252 6.8041 6.8041 7.5460 7.5460 10.3318 10.3318 11.4240 11.4240 13.3941 13.3941 14.1618 14.1618 k = 0.5365 0.2352-0.0181 ( 2850 PWs) bands (ev): -5.5070 -5.5070 -4.8090 -4.8090 1.6585 1.6585 2.1710 2.1710 2.3685 2.3685 3.5284 3.5284 3.9304 3.9304 4.3616 4.3616 4.5334 4.5334 4.6452 4.6452 5.2448 5.2448 5.4639 5.4639 5.7044 5.7044 6.0642 6.0642 6.2287 6.2287 6.8548 6.8548 7.5978 7.5978 10.2867 10.2867 11.2997 11.2997 13.2906 13.2906 14.2189 14.2189 k = 0.5402 0.2368-0.0042 ( 2849 PWs) bands (ev): -5.5035 -5.5035 -4.8125 -4.8125 1.6564 1.6564 2.1723 2.1723 2.3573 2.3573 3.4985 3.4985 3.9372 3.9372 4.3651 4.3651 4.5254 4.5254 4.6312 4.6312 5.2451 5.2451 5.4482 5.4482 5.7034 5.7034 6.1308 6.1308 6.2406 6.2406 6.9070 6.9070 7.6517 7.6517 10.2388 10.2388 11.1778 11.1778 13.1833 13.1833 14.2718 14.2718 k = 0.5438 0.2384 0.0097 ( 2853 PWs) bands (ev): -5.5002 -5.5002 -4.8157 -4.8157 1.6540 1.6540 2.1739 2.1739 2.3459 2.3459 3.4710 3.4710 3.9444 3.9444 4.3655 4.3655 4.5162 4.5162 4.6185 4.6185 5.2456 5.2456 5.4307 5.4307 5.7035 5.7035 6.1758 6.1758 6.2793 6.2793 6.9603 6.9603 7.7066 7.7066 10.1887 10.1887 11.0603 11.0603 13.0737 13.0737 14.3196 14.3196 k = 0.5475 0.2400 0.0236 ( 2851 PWs) bands (ev): -5.4972 -5.4972 -4.8187 -4.8187 1.6512 1.6512 2.1758 2.1758 2.3344 2.3344 3.4460 3.4460 3.9519 3.9519 4.3634 4.3634 4.5060 4.5060 4.6071 4.6071 5.2459 5.2459 5.4125 5.4125 5.7043 5.7043 6.1917 6.1917 6.3516 6.3516 7.0142 7.0142 7.7615 7.7615 10.1368 10.1368 10.9489 10.9489 12.9626 12.9626 14.3616 14.3616 k = 0.5511 0.2416 0.0375 ( 2849 PWs) bands (ev): -5.4946 -5.4946 -4.8212 -4.8212 1.6480 1.6480 2.1781 2.1781 2.3230 2.3230 3.4234 3.4234 3.9595 3.9595 4.3595 4.3595 4.4950 4.4950 4.5969 4.5969 5.2458 5.2458 5.3946 5.3946 5.7050 5.7050 6.1963 6.1963 6.4384 6.4384 7.0681 7.0681 7.8151 7.8151 10.0838 10.0838 10.8455 10.8455 12.8509 12.8509 14.3979 14.3979 k = 0.5548 0.2432 0.0514 ( 2851 PWs) bands (ev): -5.4926 -5.4926 -4.8231 -4.8231 1.6443 1.6443 2.1808 2.1808 2.3120 2.3120 3.4031 3.4031 3.9670 3.9670 4.3546 4.3546 4.4833 4.4833 4.5878 4.5878 5.2449 5.2449 5.3780 5.3780 5.7054 5.7054 6.1973 6.1973 6.5308 6.5308 7.1214 7.1214 7.8661 7.8661 10.0303 10.0303 10.7520 10.7520 12.7392 12.7392 14.4285 14.4285 k = 0.5584 0.2448 0.0652 ( 2855 PWs) bands (ev): -5.4913 -5.4913 -4.8242 -4.8242 1.6401 1.6401 2.1838 2.1838 2.3018 2.3018 3.3851 3.3851 3.9742 3.9742 4.3496 4.3496 4.4710 4.4710 4.5797 4.5797 5.2430 5.2430 5.3632 5.3632 5.7054 5.7054 6.1969 6.1969 6.6256 6.6256 7.1734 7.1734 7.9133 7.9133 9.9768 9.9768 10.6705 10.6705 12.6280 12.6280 14.4535 14.4535 k = 0.5584 0.2448 0.0652 ( 2855 PWs) bands (ev): -5.4913 -5.4913 -4.8242 -4.8242 1.6401 1.6401 2.1838 2.1838 2.3018 2.3018 3.3851 3.3851 3.9742 3.9742 4.3496 4.3496 4.4710 4.4710 4.5797 4.5797 5.2430 5.2430 5.3632 5.3632 5.7054 5.7054 6.1969 6.1969 6.6256 6.6256 7.1734 7.1734 7.9133 7.9133 9.9768 9.9768 10.6705 10.6705 12.6280 12.6280 14.4535 14.4535 k = 0.5536 0.2427 0.0783 ( 2856 PWs) bands (ev): -5.4938 -5.4938 -4.8171 -4.8171 1.6310 1.6310 2.1829 2.1829 2.2944 2.2944 3.3725 3.3725 3.9797 3.9797 4.3427 4.3427 4.4637 4.4637 4.5720 4.5720 5.2433 5.2433 5.3494 5.3494 5.6952 5.6952 6.1929 6.1929 6.6914 6.6914 7.2161 7.2161 7.9840 7.9840 9.9205 9.9205 10.6193 10.6193 12.5038 12.5038 14.4729 14.4729 k = 0.5487 0.2406 0.0914 ( 2856 PWs) bands (ev): -5.4967 -5.4967 -4.8096 -4.8096 1.6217 1.6217 2.1821 2.1821 2.2875 2.2875 3.3607 3.3607 3.9849 3.9849 4.3369 4.3369 4.4561 4.4561 4.5648 4.5648 5.2403 5.2403 5.3388 5.3388 5.6865 5.6865 6.1889 6.1889 6.7572 6.7572 7.2580 7.2580 8.0512 8.0512 9.8650 9.8650 10.5771 10.5771 12.3779 12.3779 14.4887 14.4887 k = 0.5438 0.2384 0.1044 ( 2856 PWs) bands (ev): -5.4999 -5.4999 -4.8020 -4.8020 1.6126 1.6126 2.1814 2.1814 2.2813 2.2813 3.3497 3.3497 3.9898 3.9898 4.3324 4.3324 4.4480 4.4480 4.5581 4.5581 5.2342 5.2342 5.3318 5.3318 5.6793 5.6793 6.1851 6.1851 6.8220 6.8220 7.2984 7.2984 8.1136 8.1136 9.8110 9.8110 10.5449 10.5449 12.2516 12.2516 14.5012 14.5012 k = 0.5390 0.2363 0.1175 ( 2862 PWs) bands (ev): -5.5031 -5.5031 -4.7946 -4.7946 1.6037 1.6037 2.1808 2.1808 2.2756 2.2756 3.3396 3.3396 3.9943 3.9943 4.3294 4.3294 4.4395 4.4395 4.5521 4.5521 5.2256 5.2256 5.3280 5.3280 5.6733 5.6733 6.1815 6.1815 6.8849 6.8849 7.3367 7.3367 8.1700 8.1700 9.7593 9.7593 10.5237 10.5237 12.1259 12.1259 14.5109 14.5109 k = 0.5341 0.2342 0.1306 ( 2860 PWs) bands (ev): -5.5063 -5.5063 -4.7875 -4.7875 1.5953 1.5953 2.1804 2.1804 2.2704 2.2704 3.3305 3.3305 3.9983 3.9983 4.3279 4.3279 4.4304 4.4304 4.5468 4.5468 5.2158 5.2158 5.3265 5.3265 5.6683 5.6683 6.1782 6.1782 6.9449 6.9449 7.3720 7.3720 8.2194 8.2194 9.7108 9.7108 10.5141 10.5141 12.0025 12.0025 14.5183 14.5183 k = 0.5292 0.2320 0.1437 ( 2862 PWs) bands (ev): -5.5094 -5.5094 -4.7810 -4.7810 1.5875 1.5875 2.1801 2.1801 2.2659 2.2659 3.3225 3.3225 4.0017 4.0017 4.3280 4.3280 4.4209 4.4209 4.5423 4.5423 5.2058 5.2058 5.3263 5.3263 5.6642 5.6642 6.1754 6.1754 7.0011 7.0011 7.4037 7.4037 8.2613 8.2613 9.6663 9.6663 10.5162 10.5162 11.8829 11.8829 14.5239 14.5239 k = 0.5243 0.2299 0.1567 ( 2859 PWs) bands (ev): -5.5121 -5.5121 -4.7752 -4.7752 1.5806 1.5806 2.1800 2.1800 2.2619 2.2619 3.3156 3.3156 4.0046 4.0046 4.3297 4.3297 4.4111 4.4111 4.5386 4.5386 5.1965 5.1965 5.3268 5.3268 5.6610 5.6610 6.1729 6.1729 7.0521 7.0521 7.4312 7.4312 8.2953 8.2953 9.6266 9.6266 10.5291 10.5291 11.7694 11.7694 14.5280 14.5280 k = 0.5195 0.2278 0.1698 ( 2854 PWs) bands (ev): -5.5145 -5.5145 -4.7702 -4.7702 1.5748 1.5748 2.1800 2.1800 2.2586 2.2586 3.3099 3.3099 4.0070 4.0070 4.3330 4.3330 4.4011 4.4011 4.5357 4.5357 5.1884 5.1884 5.3276 5.3276 5.6584 5.6584 6.1709 6.1709 7.0967 7.0967 7.4540 7.4540 8.3217 8.3217 9.5926 9.5926 10.5509 10.5509 11.6648 11.6648 14.5309 14.5309 k = 0.5146 0.2256 0.1829 ( 2844 PWs) bands (ev): -5.5164 -5.5164 -4.7663 -4.7663 1.5700 1.5700 2.1801 2.1801 2.2560 2.2560 3.3054 3.3054 4.0087 4.0087 4.3377 4.3377 4.3911 4.3911 4.5334 4.5334 5.1818 5.1818 5.3285 5.3285 5.6564 5.6564 6.1693 6.1693 7.1336 7.1336 7.4717 7.4717 8.3411 8.3411 9.5652 9.5652 10.5780 10.5780 11.5732 11.5732 14.5329 14.5329 k = 0.5097 0.2235 0.1959 ( 2844 PWs) bands (ev): -5.5178 -5.5178 -4.7634 -4.7634 1.5666 1.5666 2.1802 2.1802 2.2541 2.2541 3.3021 3.3021 4.0100 4.0100 4.3434 4.3434 4.3815 4.3815 4.5319 4.5319 5.1769 5.1769 5.3291 5.3291 5.6551 5.6551 6.1681 6.1681 7.1613 7.1613 7.4843 7.4843 8.3541 8.3541 9.5450 9.5450 10.6051 10.6051 11.5000 11.5000 14.5341 14.5341 k = 0.5049 0.2213 0.2090 ( 2849 PWs) bands (ev): -5.5187 -5.5187 -4.7616 -4.7616 1.5645 1.5645 2.1802 2.1802 2.2529 2.2529 3.3002 3.3002 4.0107 4.0107 4.3495 4.3495 4.3731 4.3731 4.5310 4.5310 5.1740 5.1740 5.3296 5.3296 5.6543 5.6543 6.1675 6.1675 7.1785 7.1785 7.4917 7.4917 8.3616 8.3616 9.5327 9.5327 10.6258 10.6258 11.4518 11.4518 14.5348 14.5348 k = 0.5000 0.2192 0.2221 ( 2848 PWs) bands (ev): -5.5190 -5.5190 -4.7610 -4.7610 1.5638 1.5638 2.1803 2.1803 2.2525 2.2525 3.2995 3.2995 4.0110 4.0110 4.3531 4.3531 4.3687 4.3687 4.5307 4.5307 5.1730 5.1730 5.3297 5.3297 5.6540 5.6540 6.1672 6.1672 7.1844 7.1844 7.4942 7.4942 8.3640 8.3640 9.5285 9.5285 10.6336 10.6336 11.4348 11.4348 14.5350 14.5350 k = 0.5000 0.2192 0.2221 ( 2848 PWs) bands (ev): -5.5190 -5.5190 -4.7610 -4.7610 1.5638 1.5638 2.1803 2.1803 2.2525 2.2525 3.2995 3.2995 4.0110 4.0110 4.3531 4.3531 4.3687 4.3687 4.5307 4.5307 5.1730 5.1730 5.3297 5.3297 5.6540 5.6540 6.1672 6.1672 7.1844 7.1844 7.4942 7.4942 8.3640 8.3640 9.5285 9.5285 10.6336 10.6336 11.4348 11.4348 14.5350 14.5350 k = 0.5057 0.2062 0.2221 ( 2846 PWs) bands (ev): -5.5180 -5.5180 -4.7611 -4.7611 1.5651 1.5651 2.1809 2.1809 2.2527 2.2527 3.2997 3.2997 4.0107 4.0107 4.3382 4.3382 4.3822 4.3822 4.5309 4.5309 5.1730 5.1730 5.3294 5.3294 5.6547 5.6547 6.1675 6.1675 7.1819 7.1819 7.4913 7.4913 8.3594 8.3594 9.5263 9.5263 10.6364 10.6364 11.4439 11.4439 14.5438 14.5438 k = 0.5114 0.1931 0.2221 ( 2852 PWs) bands (ev): -5.5153 -5.5153 -4.7616 -4.7616 1.5688 1.5688 2.1829 2.1829 2.2530 2.2530 3.3003 3.3003 4.0099 4.0099 4.3163 4.3163 4.3997 4.3997 4.5319 4.5319 5.1730 5.1730 5.3286 5.3286 5.6566 5.6566 6.1684 6.1684 7.1741 7.1741 7.4832 7.4832 8.3457 8.3457 9.5199 9.5199 10.6448 10.6448 11.4708 11.4708 14.5701 14.5701 k = 0.5171 0.1801 0.2221 ( 2854 PWs) bands (ev): -5.5106 -5.5106 -4.7623 -4.7623 1.5751 1.5751 2.1861 2.1861 2.2537 2.2537 3.3013 3.3013 4.0083 4.0083 4.2930 4.2930 4.4156 4.4156 4.5340 4.5340 5.1730 5.1730 5.3272 5.3272 5.6597 5.6597 6.1698 6.1698 7.1609 7.1609 7.4704 7.4704 8.3227 8.3227 9.5101 9.5101 10.6584 10.6584 11.5149 11.5149 14.6134 14.6134 k = 0.5229 0.1671 0.2221 ( 2856 PWs) bands (ev): -5.5042 -5.5042 -4.7633 -4.7633 1.5839 1.5839 2.1905 2.1905 2.2547 2.2547 3.3027 3.3027 4.0053 4.0053 4.2687 4.2687 4.4291 4.4291 4.5378 4.5378 5.1729 5.1729 5.3253 5.3253 5.6641 5.6641 6.1718 6.1718 7.1419 7.1419 7.4543 7.4543 8.2906 8.2906 9.4984 9.4984 10.6766 10.6766 11.5752 11.5752 14.6729 14.6729 k = 0.5286 0.1540 0.2221 ( 2864 PWs) bands (ev): -5.4959 -5.4959 -4.7647 -4.7647 1.5951 1.5951 2.1960 2.1960 2.2563 2.2563 3.3043 3.3043 4.0001 4.0001 4.2444 4.2444 4.4396 4.4396 4.5442 4.5442 5.1727 5.1727 5.3230 5.3230 5.6695 5.6695 6.1744 6.1744 7.1168 7.1168 7.4360 7.4360 8.2494 8.2494 9.4860 9.4860 10.6989 10.6989 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 1.6087 1.6087 2.2025 2.2025 2.2586 2.2586 3.3061 3.3061 3.9915 3.9915 4.2208 4.2208 4.4471 4.4471 4.5535 4.5535 5.1723 5.1723 5.3203 5.3203 5.6759 5.6759 6.1774 6.1774 7.0855 7.0855 7.4168 7.4168 8.1995 8.1995 9.4745 9.4745 10.7246 10.7246 11.7389 11.7389 14.8361 14.8361 k = 0.5400 0.1280 0.2221 ( 2866 PWs) bands (ev): -5.4741 -5.4741 -4.7682 -4.7682 1.6246 1.6246 2.2096 2.2096 2.2620 2.2620 3.3081 3.3081 3.9779 3.9779 4.1994 4.1994 4.4518 4.4518 4.5657 4.5657 5.1716 5.1716 5.3174 5.3174 5.6832 5.6832 6.1808 6.1808 7.0484 7.0484 7.3976 7.3976 8.1413 8.1413 9.4652 9.4652 10.7531 10.7531 11.8393 11.8393 14.9361 14.9361 k = 0.5457 0.1149 0.2221 ( 2870 PWs) bands (ev): -5.4606 -5.4606 -4.7703 -4.7703 1.6428 1.6428 2.2167 2.2167 2.2672 2.2672 3.3101 3.3101 3.9578 3.9578 4.1815 4.1815 4.4544 4.4544 4.5804 4.5804 5.1706 5.1706 5.3143 5.3143 5.6913 5.6913 6.1846 6.1846 7.0062 7.0062 7.3789 7.3789 8.0755 8.0755 9.4589 9.4589 10.7841 10.7841 11.9500 11.9500 15.0446 15.0446 k = 0.5514 0.1019 0.2221 ( 2870 PWs) bands (ev): -5.4453 -5.4453 -4.7728 -4.7728 1.6630 1.6630 2.2233 2.2233 2.2750 2.2750 3.3119 3.3119 3.9302 3.9302 4.1681 4.1681 4.4559 4.4559 4.5970 4.5970 5.1692 5.1692 5.3111 5.3111 5.7001 5.7001 6.1886 6.1886 6.9601 6.9601 7.3608 7.3608 8.0029 8.0029 9.4563 9.4563 10.8173 10.8173 12.0693 12.0693 15.1550 15.1550 k = 0.5571 0.0889 0.2221 ( 2872 PWs) bands (ev): -5.4285 -5.4285 -4.7755 -4.7755 1.6852 1.6852 2.2288 2.2288 2.2858 2.2858 3.3132 3.3132 3.8951 3.8951 4.1591 4.1591 4.4567 4.4567 4.6150 4.6150 5.1673 5.1673 5.3078 5.3078 5.7094 5.7094 6.1928 6.1928 6.9111 6.9111 7.3430 7.3430 7.9247 7.9247 9.4577 9.4577 10.8523 10.8523 12.1957 12.1957 15.2501 15.2501 k = 0.5629 0.0758 0.2221 ( 2870 PWs) bands (ev): -5.4101 -5.4101 -4.7784 -4.7784 1.7093 1.7093 2.2331 2.2331 2.3000 2.3000 3.3136 3.3136 3.8536 3.8536 4.1538 4.1538 4.4575 4.4575 4.6340 4.6340 5.1649 5.1649 5.3046 5.3046 5.7194 5.7194 6.1970 6.1970 6.8606 6.8606 7.3254 7.3254 7.8420 7.8420 9.4634 9.4634 10.8890 10.8890 12.3278 12.3278 15.2838 15.2838 k = 0.5686 0.0628 0.2221 ( 2870 PWs) bands (ev): -5.3901 -5.3901 -4.7816 -4.7816 1.7350 1.7350 2.2364 2.2364 2.3175 2.3175 3.3127 3.3127 3.8070 3.8070 4.1511 4.1511 4.4586 4.4586 4.6539 4.6539 5.1619 5.1619 5.3013 5.3013 5.7297 5.7297 6.2011 6.2011 6.8096 6.8096 7.3073 7.3073 7.7563 7.7563 9.4733 9.4733 10.9272 10.9272 12.4641 12.4641 15.2204 15.2204 k = 0.5743 0.0498 0.2221 ( 2872 PWs) bands (ev): -5.3687 -5.3687 -4.7851 -4.7851 1.7622 1.7622 2.2393 2.2393 2.3380 2.3380 3.3094 3.3094 3.7573 3.7573 4.1501 4.1501 4.4600 4.4600 4.6743 4.6743 5.1585 5.1585 5.2979 5.2979 5.7404 5.7404 6.2048 6.2048 6.7594 6.7594 7.2881 7.2881 7.6694 7.6694 9.4871 9.4871 10.9668 10.9668 12.6030 12.6030 15.1028 15.1028 k = 0.5800 0.0367 0.2221 ( 2874 PWs) bands (ev): -5.3459 -5.3459 -4.7888 -4.7888 1.7905 1.7905 2.2419 2.2419 2.3614 2.3614 3.3025 3.3025 3.7066 3.7066 4.1501 4.1501 4.4619 4.4619 4.6953 4.6953 5.1546 5.1546 5.2945 5.2945 5.7515 5.7515 6.2078 6.2078 6.7106 6.7106 7.2668 7.2668 7.5831 7.5831 9.5046 9.5046 11.0078 11.0078 12.7429 12.7429 14.9658 14.9658 k = 0.5857 0.0237 0.2221 ( 2876 PWs) bands (ev): -5.3218 -5.3218 -4.7927 -4.7927 1.8198 1.8198 2.2447 2.2447 2.3876 2.3876 3.2901 3.2901 3.6575 3.6575 4.1506 4.1506 4.4643 4.4643 4.7167 4.7167 5.1504 5.1504 5.2908 5.2908 5.7627 5.7627 6.2098 6.2098 6.6643 6.6643 7.2416 7.2416 7.5005 7.5005 9.5256 9.5256 11.0499 11.0499 12.8820 12.8820 14.8223 14.8223 k = 0.5914 0.0107 0.2221 ( 2876 PWs) bands (ev): -5.2965 -5.2965 -4.7968 -4.7968 1.8495 1.8495 2.2477 2.2477 2.4167 2.4167 3.2696 3.2696 3.6132 3.6132 4.1510 4.1510 4.4671 4.4671 4.7381 4.7381 5.1460 5.1460 5.2868 5.2868 5.7739 5.7739 6.2106 6.2106 6.6210 6.6210 7.2095 7.2095 7.4254 7.4254 9.5497 9.5497 11.0932 11.0932 13.0177 13.0177 14.6780 14.6780 k = 0.5971-0.0024 0.2221 ( 2872 PWs) bands (ev): -5.2701 -5.2701 -4.8011 -4.8011 1.8793 1.8793 2.2515 2.2515 2.4486 2.4486 3.2386 3.2386 3.5768 3.5768 4.1512 4.1512 4.4700 4.4700 4.7595 4.7595 5.1415 5.1415 5.2824 5.2824 5.7851 5.7851 6.2096 6.2096 6.5815 6.5815 7.1668 7.1668 7.3630 7.3630 9.5765 9.5765 11.1374 11.1374 13.1467 13.1467 14.5372 14.5372 k = 0.6029-0.0154 0.2221 ( 2866 PWs) bands (ev): -5.2426 -5.2426 -4.8056 -4.8056 1.9088 1.9088 2.2561 2.2561 2.4833 2.4833 3.1959 3.1959 3.5503 3.5503 4.1509 4.1509 4.4730 4.4730 4.7804 4.7804 5.1372 5.1372 5.2774 5.2774 5.7960 5.7960 6.2066 6.2066 6.5463 6.5463 7.1117 7.1117 7.3157 7.3157 9.6059 9.6059 11.1824 11.1824 13.2636 13.2636 14.4051 14.4051 k = 0.6086-0.0284 0.2221 ( 2866 PWs) bands (ev): -5.2142 -5.2142 -4.8103 -4.8103 1.9372 1.9372 2.2619 2.2619 2.5208 2.5208 3.1427 3.1427 3.5334 3.5334 4.1499 4.1499 4.4759 4.4759 4.8005 4.8005 5.1334 5.1334 5.2717 5.2717 5.8061 5.8061 6.2015 6.2015 6.5157 6.5157 7.0482 7.0482 7.2811 7.2811 9.6373 9.6373 11.2281 11.2281 13.3592 13.3592 14.2887 14.2887 k = 0.6143-0.0415 0.2221 ( 2864 PWs) bands (ev): -5.1850 -5.1850 -4.8152 -4.8152 1.9640 1.9640 2.2692 2.2692 2.5609 2.5609 3.0816 3.0816 3.5242 3.5242 4.1481 4.1481 4.4782 4.4782 4.8192 4.8192 5.1302 5.1302 5.2653 5.2653 5.8150 5.8150 6.1946 6.1946 6.4898 6.4898 6.9820 6.9820 7.2544 7.2544 9.6705 9.6705 11.2741 11.2741 13.4192 13.4192 14.1969 14.1969 k = 0.6200-0.0545 0.2221 ( 2860 PWs) bands (ev): -5.1551 -5.1551 -4.8202 -4.8202 1.9885 1.9885 2.2781 2.2781 2.6032 2.6032 3.0161 3.0161 3.5207 3.5207 4.1454 4.1454 4.4800 4.4800 4.8358 4.8358 5.1280 5.1280 5.2582 5.2582 5.8218 5.8218 6.1867 6.1867 6.4681 6.4681 6.9179 6.9179 7.2322 7.2322 9.7051 9.7051 11.3201 11.3201 13.4280 13.4280 14.1303 14.1303 k = 0.6257-0.0675 0.2221 ( 2856 PWs) bands (ev): -5.1247 -5.1247 -4.8253 -4.8253 2.0100 2.0100 2.2886 2.2886 2.6466 2.6466 2.9499 2.9499 3.5213 3.5213 4.1416 4.1416 4.4808 4.4808 4.8498 4.8498 5.1270 5.1270 5.2507 5.2507 5.8256 5.8256 6.1794 6.1794 6.4498 6.4498 6.8588 6.8588 7.2126 7.2126 9.7406 9.7406 11.3660 11.3660 13.3824 13.3824 14.0603 14.0603 k = 0.6314-0.0806 0.2221 ( 2856 PWs) bands (ev): -5.0939 -5.0939 -4.8305 -4.8305 2.0282 2.0282 2.3002 2.3002 2.6878 2.6878 2.8889 2.8889 3.5249 3.5249 4.1367 4.1367 4.4804 4.4804 4.8604 4.8604 5.1269 5.1269 5.2431 5.2431 5.8253 5.8253 6.1745 6.1745 6.4336 6.4336 6.8070 6.8070 7.1946 7.1946 9.7767 9.7767 11.4111 11.4111 13.2967 13.2967 13.9562 13.9562 k = 0.6371-0.0936 0.2221 ( 2858 PWs) bands (ev): -5.0629 -5.0629 -4.8358 -4.8358 2.0426 2.0426 2.3114 2.3114 2.7136 2.7136 2.8489 2.8489 3.5308 3.5308 4.1306 4.1306 4.4787 4.4787 4.8672 4.8672 5.1272 5.1272 5.2365 5.2365 5.8200 5.8200 6.1737 6.1737 6.4183 6.4183 6.7639 6.7639 7.1777 7.1777 9.8127 9.8127 11.4550 11.4550 13.1883 13.1883 13.8276 13.8276 k = 0.6429-0.1066 0.2221 ( 2856 PWs) bands (ev): -5.0317 -5.0317 -4.8412 -4.8412 2.0531 2.0531 2.3196 2.3196 2.7000 2.7000 2.8575 2.8575 3.5386 3.5386 4.1230 4.1230 4.4753 4.4753 4.8697 4.8697 5.1270 5.1270 5.2319 5.2319 5.8094 5.8094 6.1783 6.1783 6.4028 6.4028 6.7306 6.7306 7.1616 7.1616 9.8483 9.8483 11.4972 11.4972 13.0689 13.0689 13.6905 13.6905 k = 0.6486-0.1197 0.2221 ( 2854 PWs) bands (ev): -5.0008 -5.0008 -4.8466 -4.8466 2.0599 2.0599 2.3204 2.3204 2.6657 2.6657 2.9006 2.9006 3.5482 3.5482 4.1138 4.1138 4.4703 4.4703 4.8682 4.8682 5.1247 5.1247 5.2309 5.2309 5.7938 5.7938 6.1880 6.1880 6.3870 6.3870 6.7072 6.7072 7.1464 7.1464 9.8827 9.8827 11.5368 11.5368 12.9450 12.9450 13.5530 13.5530 k = 0.6543-0.1327 0.2221 ( 2852 PWs) bands (ev): -4.9701 -4.9701 -4.8520 -4.8520 2.0628 2.0628 2.3091 2.3091 2.6389 2.6389 2.9552 2.9552 3.5594 3.5594 4.1029 4.1029 4.4633 4.4633 4.8627 4.8627 5.1197 5.1197 5.2341 5.2341 5.7744 5.7744 6.2015 6.2015 6.3716 6.3716 6.6937 6.6937 7.1319 7.1319 9.9153 9.9153 11.5729 11.5729 12.8203 12.8203 13.4193 13.4193 k = 0.6600-0.1457 0.2221 ( 2854 PWs) bands (ev): -4.9401 -4.9401 -4.8572 -4.8572 2.0615 2.0615 2.2836 2.2836 2.6287 2.6287 3.0145 3.0145 3.5726 3.5726 4.0901 4.0901 4.4545 4.4545 4.8540 4.8540 5.1119 5.1119 5.2412 5.2412 5.7522 5.7522 6.2160 6.2160 6.3589 6.3589 6.6892 6.6892 7.1181 7.1181 9.9454 9.9454 11.6046 11.6046 12.6969 12.6969 13.2923 13.2923 k = 0.6657-0.1588 0.2221 ( 2854 PWs) bands (ev): -4.9116 -4.9116 -4.8616 -4.8616 2.0546 2.0546 2.2480 2.2480 2.6345 2.6345 3.0761 3.0761 3.5879 3.5879 4.0753 4.0753 4.4437 4.4437 4.8426 4.8426 5.1023 5.1023 5.2511 5.2511 5.7285 5.7285 6.2270 6.2270 6.3526 6.3526 6.6929 6.6929 7.1052 7.1052 9.9719 9.9719 11.6306 11.6306 12.5762 12.5762 13.1744 13.1744 k = 0.6714-0.1718 0.2221 ( 2852 PWs) bands (ev): -4.8880 -4.8880 -4.8618 -4.8618 2.0399 2.0399 2.2101 2.2101 2.6515 2.6515 3.1388 3.1388 3.6058 3.6058 4.0583 4.0583 4.4311 4.4311 4.8293 4.8293 5.0917 5.0917 5.2628 5.2628 5.7042 5.7042 6.2296 6.2296 6.3568 6.3568 6.7045 6.7045 7.0933 7.0933 9.9939 9.9939 11.6498 11.6498 12.4595 12.4595 13.0678 13.0678 k = 0.6771-0.1848 0.2221 ( 2854 PWs) bands (ev): -4.8815 -4.8815 -4.8459 -4.8459 2.0145 2.0145 2.1778 2.1778 2.6752 2.6752 3.2012 3.2012 3.6269 3.6269 4.0392 4.0392 4.4170 4.4170 4.8149 4.8149 5.0810 5.0810 5.2751 5.2751 5.6801 5.6801 6.2231 6.2231 6.3710 6.3710 6.7235 6.7235 7.0824 7.0824 10.0103 10.0103 11.6607 11.6607 12.3475 12.3475 12.9746 12.9746 k = 0.6829-0.1979 0.2221 ( 2852 PWs) bands (ev): -4.8849 -4.8849 -4.8214 -4.8214 1.9780 1.9780 2.1547 2.1547 2.7026 2.7026 3.2622 3.2622 3.6519 3.6519 4.0184 4.0184 4.4017 4.4017 4.8001 4.8001 5.0704 5.0704 5.2873 5.2873 5.6567 5.6567 6.2109 6.2109 6.3908 6.3908 6.7498 6.7498 7.0730 7.0730 10.0198 10.0199 11.6627 11.6627 12.2409 12.2409 12.8964 12.8964 k = 0.6886-0.2109 0.2221 ( 2848 PWs) bands (ev): -4.8899 -4.8899 -4.7966 -4.7966 1.9338 1.9338 2.1396 2.1396 2.7316 2.7316 3.3203 3.3203 3.6814 3.6814 3.9965 3.9965 4.3853 4.3853 4.7855 4.7855 5.0601 5.0601 5.2989 5.2989 5.6345 5.6345 6.1960 6.1960 6.4121 6.4121 6.7830 6.7830 7.0654 7.0654 10.0213 10.0213 11.6555 11.6555 12.1403 12.1403 12.8344 12.8344 k = 0.6943-0.2239 0.2221 ( 2856 PWs) bands (ev): -4.8953 -4.8953 -4.7730 -4.7730 1.8864 1.8864 2.1292 2.1292 2.7604 2.7604 3.3744 3.3744 3.7154 3.7154 3.9750 3.9750 4.3682 4.3682 4.7716 4.7716 5.0502 5.0502 5.3096 5.3096 5.6138 5.6138 6.1802 6.1802 6.4325 6.4325 6.8222 6.8222 7.0603 7.0603 10.0136 10.0136 11.6398 11.6398 12.0462 12.0462 12.7884 12.7884 k = 0.7000-0.2370 0.2221 ( 2858 PWs) bands (ev): -4.9009 -4.9009 -4.7509 -4.7509 1.8391 1.8391 2.1215 2.1215 2.7882 2.7882 3.4233 3.4233 3.7519 3.7519 3.9569 3.9569 4.3506 4.3506 4.7587 4.7587 5.0408 5.0408 5.3189 5.3189 5.5951 5.5951 6.1644 6.1644 6.4508 6.4508 6.8653 6.8653 7.0593 7.0593 9.9956 9.9956 11.6173 11.6173 11.9589 11.9589 12.7576 12.7576 k = 0.7057-0.2500 0.2221 ( 2860 PWs) bands (ev): -4.9065 -4.9065 -4.7307 -4.7307 1.7939 1.7939 2.1149 2.1149 2.8137 2.8137 3.4670 3.4670 3.7846 3.7846 3.9493 3.9493 4.3327 4.3327 4.7472 4.7472 5.0318 5.0318 5.3266 5.3266 5.5787 5.5787 6.1489 6.1489 6.4668 6.4668 6.9080 6.9080 7.0659 7.0659 9.9667 9.9667 11.5904 11.5904 11.8787 11.8787 12.7401 12.7401 k = 0.7114-0.2630 0.2221 ( 2856 PWs) bands (ev): -4.9121 -4.9121 -4.7126 -4.7126 1.7520 1.7520 2.1089 2.1089 2.8363 2.8363 3.5055 3.5055 3.8017 3.8017 3.9639 3.9639 4.3146 4.3146 4.7371 4.7371 5.0235 5.0235 5.3325 5.3325 5.5650 5.5650 6.1340 6.1340 6.4805 6.4805 6.9432 6.9432 7.0860 7.0860 9.9268 9.9268 11.5613 11.5613 11.8058 11.8058 12.7337 12.7337 k = 0.7171-0.2761 0.2221 ( 2856 PWs) bands (ev): -4.9177 -4.9177 -4.6967 -4.6967 1.7143 1.7143 2.1031 2.1031 2.8553 2.8553 3.5392 3.5392 3.7997 3.7997 4.0039 4.0039 4.2963 4.2963 4.7284 4.7284 5.0160 5.0160 5.3366 5.3366 5.5543 5.5543 6.1198 6.1198 6.4922 6.4922 6.9650 6.9650 7.1246 7.1246 9.8763 9.8763 11.5315 11.5315 11.7408 11.7408 12.7359 12.7359 k = 0.2829-0.6452 0.3789 ( 2856 PWs) bands (ev): -4.9177 -4.9177 -4.6967 -4.6967 1.7143 1.7143 2.1031 2.1031 2.8553 2.8553 3.5392 3.5392 3.7997 3.7997 4.0039 4.0039 4.2963 4.2963 4.7284 4.7284 5.0160 5.0160 5.3366 5.3366 5.5543 5.5543 6.1198 6.1198 6.4922 6.4922 6.9650 6.9650 7.1246 7.1246 9.8763 9.8763 11.5315 11.5315 11.7408 11.7408 12.7359 12.7359 k = 0.2771-0.6320 0.3789 ( 2854 PWs) bands (ev): -4.9234 -4.9234 -4.6831 -4.6831 1.6809 1.6809 2.0970 2.0970 2.8704 2.8704 3.5683 3.5683 3.7885 3.7885 4.0596 4.0596 4.2780 4.2780 4.7211 4.7211 5.0099 5.0099 5.3389 5.3389 5.5468 5.5468 6.1061 6.1061 6.5023 6.5023 6.9757 6.9757 7.1786 7.1786 9.8156 9.8156 11.5014 11.5014 11.6839 11.6839 12.7448 12.7448 k = 0.2713-0.6188 0.3789 ( 2854 PWs) bands (ev): -4.9289 -4.9289 -4.6721 -4.6721 1.6527 1.6527 2.0907 2.0907 2.8812 2.8812 3.5913 3.5913 3.7776 3.7776 4.1203 4.1203 4.2615 4.2615 4.7149 4.7149 5.0058 5.0058 5.3397 5.3397 5.5425 5.5425 6.0933 6.0933 6.5110 6.5110 6.9810 6.9810 7.2406 7.2406 9.7469 9.7469 11.4711 11.4711 11.6366 11.6366 12.7586 12.7586 k = 0.2655-0.6057 0.3789 ( 2856 PWs) bands (ev): -4.9345 -4.9345 -4.6639 -4.6639 1.6301 1.6301 2.0838 2.0838 2.8876 2.8876 3.6059 3.6059 3.7728 3.7728 4.1735 4.1735 4.2544 4.2544 4.7095 4.7095 5.0048 5.0048 5.3397 5.3397 5.5413 5.5413 6.0812 6.0812 6.5187 6.5187 6.9843 6.9843 7.3059 7.3059 9.6721 9.6721 11.4402 11.4402 11.5994 11.5994 12.7759 12.7759 k = 0.2598-0.5925 0.3789 ( 2854 PWs) bands (ev): -4.9399 -4.9399 -4.6584 -4.6584 1.6132 1.6132 2.0763 2.0763 2.8899 2.8899 3.6105 3.6105 3.7770 3.7770 4.1891 4.1891 4.2844 4.2844 4.7047 4.7047 5.0078 5.0078 5.3395 5.3395 5.5430 5.5430 6.0699 6.0699 6.5255 6.5255 6.9871 6.9871 7.3713 7.3713 9.5936 9.5936 11.4092 11.4092 11.5715 11.5715 12.7955 12.7955 k = 0.2540-0.5793 0.3789 ( 2856 PWs) bands (ev): -4.9454 -4.9454 -4.6559 -4.6559 1.6022 1.6022 2.0682 2.0682 2.8886 2.8886 3.6065 3.6065 3.7888 3.7888 4.1761 4.1761 4.3405 4.3405 4.7003 4.7003 5.0155 5.0155 5.3402 5.3402 5.5471 5.5471 6.0595 6.0595 6.5317 6.5317 6.9902 6.9902 7.4345 7.4345 9.5141 9.5141 11.3790 11.3790 11.5514 11.5514 12.8166 12.8166 k = 0.2482-0.5662 0.3789 ( 2858 PWs) bands (ev): -4.9507 -4.9507 -4.6562 -4.6562 1.5972 1.5972 2.0593 2.0593 2.8844 2.8844 3.5972 3.5972 3.8041 3.8041 4.1572 4.1572 4.3984 4.3984 4.6972 4.6972 5.0283 5.0283 5.3428 5.3428 5.5536 5.5536 6.0500 6.0500 6.5376 6.5376 6.9939 6.9939 7.4932 7.4932 9.4364 9.4364 11.3512 11.3512 11.5372 11.5372 12.8386 12.8386 k = 0.2424-0.5530 0.3789 ( 2856 PWs) bands (ev): -4.9560 -4.9560 -4.6595 -4.6595 1.5981 1.5981 2.0496 2.0496 2.8779 2.8779 3.5851 3.5851 3.8187 3.8187 4.1379 4.1379 4.4503 4.4503 4.6974 4.6974 5.0454 5.0454 5.3487 5.3487 5.5621 5.5621 6.0413 6.0413 6.5435 6.5435 6.9983 6.9983 7.5449 7.5449 9.3634 9.3634 11.3269 11.3269 11.5273 11.5273 12.8609 12.8609 k = 0.2367-0.5398 0.3789 ( 2856 PWs) bands (ev): -4.9612 -4.9612 -4.6657 -4.6657 1.6051 1.6051 2.0392 2.0392 2.8700 2.8700 3.5720 3.5720 3.8290 3.8290 4.1205 4.1205 4.4911 4.4911 4.7051 4.7051 5.0652 5.0652 5.3596 5.3596 5.5729 5.5729 6.0337 6.0337 6.5495 6.5495 7.0035 7.0035 7.5871 7.5871 9.2981 9.2981 11.3070 11.3070 11.5206 11.5206 12.8831 12.8831 k = 0.2309-0.5267 0.3789 ( 2864 PWs) bands (ev): -4.9663 -4.9663 -4.6747 -4.6747 1.6178 1.6178 2.0282 2.0282 2.8614 2.8614 3.5585 3.5585 3.8323 3.8323 4.1069 4.1069 4.5157 4.5157 4.7249 4.7249 5.0853 5.0853 5.3772 5.3772 5.5859 5.5859 6.0271 6.0271 6.5562 6.5562 7.0095 7.0095 7.6172 7.6172 9.2435 9.2435 11.2919 11.2919 11.5167 11.5167 12.9048 12.9048 k = 0.2251-0.5135 0.3789 ( 2860 PWs) bands (ev): -4.9713 -4.9713 -4.6865 -4.6865 1.6360 1.6360 2.0167 2.0167 2.8527 2.8527 3.5447 3.5447 3.8268 3.8268 4.0981 4.0981 4.5238 4.5238 4.7576 4.7576 5.1029 5.1029 5.4029 5.4029 5.6014 5.6014 6.0216 6.0216 6.5636 6.5636 7.0161 7.0161 7.6329 7.6329 9.2021 9.2021 11.2819 11.2819 11.5153 11.5153 12.9257 12.9257 k = 0.2194-0.5003 0.3789 ( 2860 PWs) bands (ev): -4.9763 -4.9763 -4.7010 -4.7010 1.6595 1.6595 2.0050 2.0050 2.8445 2.8445 3.5307 3.5307 3.8122 3.8122 4.0944 4.0944 4.5200 4.5200 4.7985 4.7985 5.1163 5.1163 5.4372 5.4372 5.6197 5.6197 6.0173 6.0173 6.5724 6.5724 7.0231 7.0231 7.6327 7.6327 9.1758 9.1758 11.2772 11.2772 11.5167 11.5167 12.9458 12.9458 k = 0.2136-0.4872 0.3789 ( 2860 PWs) bands (ev): -4.9813 -4.9813 -4.7180 -4.7180 1.6875 1.6875 1.9936 1.9936 2.8374 2.8374 3.5162 3.5162 3.7898 3.7898 4.0947 4.0947 4.5095 4.5095 4.8425 4.8425 5.1250 5.1250 5.4791 5.4791 5.6413 5.6413 6.0144 6.0144 6.5827 6.5827 7.0304 7.0304 7.6162 7.6162 9.1649 9.1649 11.2777 11.2777 11.5212 11.5212 12.9648 12.9648 k = 0.2078-0.4740 0.3789 ( 2864 PWs) bands (ev): -4.9861 -4.9861 -4.7374 -4.7374 1.7192 1.7192 1.9835 1.9835 2.8315 2.8315 3.5009 3.5009 3.7614 3.7614 4.0975 4.0975 4.4956 4.4956 4.8860 4.8860 5.1296 5.1296 5.5267 5.5267 5.6669 5.6669 6.0129 6.0129 6.5951 6.5951 7.0375 7.0375 7.5846 7.5846 9.1687 9.1687 11.2835 11.2835 11.5294 11.5294 12.9828 12.9828 k = 0.2020-0.4608 0.3789 ( 2860 PWs) bands (ev): -4.9909 -4.9909 -4.7590 -4.7590 1.7528 1.7528 1.9764 1.9764 2.8273 2.8273 3.4844 3.4844 3.7292 3.7292 4.1014 4.1014 4.4801 4.4801 4.9263 4.9263 5.1310 5.1310 5.5769 5.5769 5.6977 5.6977 6.0129 6.0129 6.6100 6.6100 7.0438 7.0438 7.5401 7.5401 9.1851 9.1851 11.2942 11.2942 11.5421 11.5421 12.9999 12.9999 k = 0.1963-0.4477 0.3789 ( 2860 PWs) bands (ev): -4.9957 -4.9957 -4.7827 -4.7827 1.7850 1.7850 1.9752 1.9752 2.8248 2.8248 3.4662 3.4662 3.6948 3.6948 4.1054 4.1054 4.4642 4.4642 4.9615 4.9615 5.1307 5.1307 5.6260 5.6260 5.7360 5.7360 6.0145 6.0145 6.6277 6.6277 7.0484 7.0484 7.4862 7.4862 9.2113 9.2113 11.3099 11.3099 11.5600 11.5600 13.0161 13.0161 k = 0.1905-0.4345 0.3789 ( 2858 PWs) bands (ev): -5.0004 -5.0004 -4.8082 -4.8082 1.8108 1.8108 1.9851 1.9851 2.8242 2.8242 3.4456 3.4456 3.6598 3.6598 4.1089 4.1089 4.4486 4.4486 4.9898 4.9898 5.1298 5.1298 5.6694 5.6694 5.7848 5.7848 6.0178 6.0178 6.6486 6.6486 7.0495 7.0495 7.4274 7.4274 9.2445 9.2445 11.3303 11.3303 11.5838 11.5838 13.0318 13.0318 k = 0.1847-0.4213 0.3789 ( 2848 PWs) bands (ev): -5.0051 -5.0051 -4.8353 -4.8353 1.8251 1.8251 2.0109 2.0109 2.8254 2.8254 3.4221 3.4221 3.6259 3.6259 4.1116 4.1116 4.4337 4.4337 5.0097 5.0097 5.1298 5.1298 5.7048 5.7048 5.8446 5.8446 6.0231 6.0231 6.6727 6.6727 7.0442 7.0442 7.3693 7.3693 9.2818 9.2818 11.3553 11.3553 11.6141 11.6141 13.0474 13.0474 k = 0.1789-0.4082 0.3789 ( 2848 PWs) bands (ev): -5.0097 -5.0097 -4.8639 -4.8639 1.8282 1.8282 2.0521 2.0521 2.8286 2.8286 3.3951 3.3951 3.5940 3.5940 4.1132 4.1132 4.4199 4.4199 5.0205 5.0205 5.1316 5.1316 5.7330 5.7330 5.9120 5.9120 6.0313 6.0313 6.7001 6.7001 7.0279 7.0279 7.3191 7.3191 9.3209 9.3209 11.3846 11.3846 11.6514 11.6514 13.0632 13.0632 k = 0.1732-0.3950 0.3789 ( 2846 PWs) bands (ev): -5.0144 -5.0144 -4.8936 -4.8936 1.8242 1.8242 2.1043 2.1043 2.8338 2.8338 3.3643 3.3643 3.5650 3.5650 4.1138 4.1138 4.4071 4.4071 5.0227 5.0227 5.1351 5.1351 5.7557 5.7557 5.9773 5.9773 6.0489 6.0489 6.7300 6.7300 6.9961 6.9961 7.2838 7.2838 9.3598 9.3598 11.4182 11.4182 11.6958 11.6958 13.0798 13.0798 k = 0.1674-0.3818 0.3789 ( 2850 PWs) bands (ev): -5.0191 -5.0191 -4.9242 -4.9242 1.8167 1.8167 2.1636 2.1636 2.8409 2.8409 3.3302 3.3302 3.5391 3.5391 4.1133 4.1133 4.3956 4.3956 5.0183 5.0183 5.1391 5.1391 5.7738 5.7738 6.0146 6.0146 6.0992 6.0992 6.7610 6.7610 6.9494 6.9494 7.2659 7.2659 9.3970 9.3970 11.4558 11.4558 11.7476 11.7476 13.0977 13.0977 k = 0.1616-0.3687 0.3789 ( 2856 PWs) bands (ev): -5.0242 -5.0242 -4.9554 -4.9554 1.8077 1.8077 2.2271 2.2271 2.8500 2.8500 3.2934 3.2934 3.5162 3.5162 4.1118 4.1118 4.3852 4.3852 5.0091 5.0091 5.1422 5.1422 5.7881 5.7881 6.0276 6.0276 6.1757 6.1757 6.7866 6.7866 6.8993 6.8993 7.2624 7.2624 9.4316 9.4316 11.4969 11.4969 11.8067 11.8067 13.1175 13.1175 k = 0.1559-0.3555 0.3789 ( 2854 PWs) bands (ev): -5.0301 -5.0301 -4.9862 -4.9862 1.7985 1.7985 2.2932 2.2932 2.8613 2.8613 3.2550 3.2550 3.4957 3.4957 4.1096 4.1096 4.3758 4.3758 4.9967 4.9967 5.1437 5.1437 5.7989 5.7989 6.0344 6.0344 6.2573 6.2573 6.7792 6.7792 6.8804 6.8804 7.2688 7.2688 9.4629 9.4629 11.5410 11.5410 11.8730 11.8730 13.1397 13.1397 k = 0.1501-0.3423 0.3789 ( 2858 PWs) bands (ev): -5.0399 -5.0399 -5.0135 -5.0135 1.7896 1.7896 2.3602 2.3602 2.8749 2.8749 3.2161 3.2161 3.4773 3.4773 4.1066 4.1066 4.3674 4.3674 4.9820 4.9820 5.1432 5.1432 5.8066 5.8066 6.0387 6.0387 6.3347 6.3347 6.7336 6.7336 6.9054 6.9054 7.2822 7.2822 9.4905 9.4905 11.5871 11.5871 11.9464 11.9464 13.1647 13.1647 k = 0.1443-0.3292 0.3789 ( 2858 PWs) bands (ev): -5.0622 -5.0622 -5.0285 -5.0285 1.7815 1.7815 2.4263 2.4263 2.8912 2.8912 3.1779 3.1779 3.4607 3.4607 4.1032 4.1032 4.3597 4.3597 4.9656 4.9656 5.1408 5.1408 5.8113 5.8113 6.0415 6.0415 6.3958 6.3958 6.6927 6.6927 6.9437 6.9437 7.3010 7.3010 9.5146 9.5146 11.6342 11.6342 12.0265 12.0265 13.1928 13.1928 k = 0.1385-0.3160 0.3789 ( 2858 PWs) bands (ev): -5.0926 -5.0926 -5.0354 -5.0354 1.7744 1.7744 2.4896 2.4896 2.9103 2.9103 3.1421 3.1421 3.4457 3.4457 4.0994 4.0994 4.3525 4.3525 4.9479 4.9479 5.1366 5.1366 5.8129 5.8129 6.0427 6.0427 6.4193 6.4193 6.6867 6.6867 6.9861 6.9861 7.3248 7.3248 9.5353 9.5353 11.6810 11.6810 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 1.7684 1.7684 2.5476 2.5476 2.9316 2.9316 3.1110 3.1110 3.4325 3.4325 4.0955 4.0955 4.3455 4.3455 4.9293 4.9293 5.1309 5.1309 5.8115 5.8115 6.0424 6.0424 6.3983 6.3983 6.7235 6.7235 7.0313 7.0313 7.3540 7.3540 9.5532 9.5532 11.7263 11.7263 12.2062 12.2062 13.2561 13.2561 k = 0.1270-0.2897 0.3789 ( 2854 PWs) bands (ev): -5.1571 -5.1571 -5.0448 -5.0448 1.7637 1.7637 2.5979 2.5979 2.9521 2.9521 3.0894 3.0894 3.4214 3.4214 4.0914 4.0914 4.3385 4.3385 4.9100 4.9100 5.1239 5.1239 5.8067 5.8067 6.0404 6.0404 6.3548 6.3548 6.7806 6.7806 7.0791 7.0791 7.3893 7.3893 9.5688 9.5688 11.7691 11.7691 12.3047 12.3047 13.2880 13.2880 k = 0.1212-0.2765 0.3789 ( 2848 PWs) bands (ev): -5.1892 -5.1892 -5.0489 -5.0489 1.7602 1.7602 2.6383 2.6383 2.9636 2.9636 3.0865 3.0865 3.4133 3.4133 4.0872 4.0872 4.3313 4.3313 4.8903 4.8903 5.1158 5.1158 5.7983 5.7983 6.0360 6.0360 6.3069 6.3069 6.8395 6.8395 7.1293 7.1293 7.4315 7.4315 9.5828 9.5828 11.8083 11.8083 12.4077 12.4077 13.3132 13.3132 k = 0.1155-0.2633 0.3789 ( 2846 PWs) bands (ev): -5.2209 -5.2209 -5.0528 -5.0528 1.7580 1.7580 2.6672 2.6672 2.9610 2.9610 3.1070 3.1070 3.4098 3.4098 4.0830 4.0830 4.3238 4.3238 4.8704 4.8704 5.1071 5.1071 5.7859 5.7859 6.0285 6.0285 6.2627 6.2627 6.8924 6.8924 7.1811 7.1811 7.4820 7.4820 9.5959 9.5959 11.8434 11.8434 12.5136 12.5136 13.3214 13.3214 k = 0.1097-0.2502 0.3789 ( 2844 PWs) bands (ev): -5.2519 -5.2519 -5.0566 -5.0566 1.7570 1.7570 2.6845 2.6845 2.9516 2.9516 3.1404 3.1404 3.4138 3.4138 4.0788 4.0788 4.3157 4.3157 4.8505 4.8505 5.0979 5.0979 5.7692 5.7692 6.0171 6.0171 6.2261 6.2261 6.9371 6.9371 7.2325 7.2325 7.5414 7.5414 9.6089 9.6089 11.8741 11.8741 12.6192 12.6192 13.3054 13.3054 k = 0.1039-0.2370 0.3789 ( 2842 PWs) bands (ev): -5.2820 -5.2820 -5.0602 -5.0602 1.7572 1.7572 2.6911 2.6911 2.9432 2.9432 3.1734 3.1734 3.4294 3.4294 4.0745 4.0745 4.3071 4.3071 4.8309 4.8309 5.0886 5.0886 5.7483 5.7483 6.0015 6.0015 6.1990 6.1990 6.9740 6.9740 7.2814 7.2814 7.6095 7.6095 9.6226 9.6226 11.9003 11.9003 12.7185 12.7185 13.2758 13.2758 k = 0.0981-0.2238 0.3789 ( 2842 PWs) bands (ev): -5.3112 -5.3112 -5.0637 -5.0637 1.7584 1.7584 2.6888 2.6888 2.9386 2.9386 3.1975 3.1975 3.4601 3.4601 4.0700 4.0700 4.2979 4.2979 4.8118 4.8118 5.0797 5.0797 5.7235 5.7235 5.9825 5.9825 6.1808 6.1808 7.0044 7.0044 7.3266 7.3266 7.6846 7.6846 9.6378 9.6378 11.9223 11.9223 12.7995 12.7995 13.2544 13.2544 k = 0.0924-0.2107 0.3789 ( 2840 PWs) bands (ev): -5.3393 -5.3393 -5.0670 -5.0670 1.7606 1.7606 2.6801 2.6801 2.9380 2.9380 3.2100 3.2100 3.5053 3.5053 4.0652 4.0652 4.2883 4.2883 4.7934 4.7934 5.0713 5.0713 5.6956 5.6956 5.9617 5.9617 6.1696 6.1696 7.0298 7.0298 7.3678 7.3678 7.7642 7.7642 9.6552 9.6552 11.9402 11.9402 12.8430 12.8430 13.2645 13.2645 k = 0.0866-0.1975 0.3789 ( 2844 PWs) bands (ev): -5.3663 -5.3663 -5.0702 -5.0702 1.7636 1.7636 2.6673 2.6673 2.9405 2.9405 3.2132 3.2132 3.5605 3.5605 4.0600 4.0600 4.2785 4.2785 4.7758 4.7758 5.0638 5.0638 5.6656 5.6656 5.9404 5.9404 6.1634 6.1634 7.0514 7.0514 7.4054 7.4054 7.8459 7.8459 9.6754 9.6754 11.9546 11.9546 12.8390 12.8390 13.3157 13.3157 k = 0.0808-0.1843 0.3789 ( 2848 PWs) bands (ev): -5.3919 -5.3919 -5.0733 -5.0733 1.7672 1.7672 2.6527 2.6527 2.9448 2.9448 3.2104 3.2104 3.6205 3.6205 4.0547 4.0547 4.2690 4.2690 4.7591 4.7591 5.0576 5.0576 5.6348 5.6348 5.9193 5.9193 6.1602 6.1602 7.0703 7.0703 7.4398 7.4398 7.9271 7.9271 9.6992 9.6992 11.9658 11.9658 12.8005 12.8005 13.3909 13.3909 k = 0.0750-0.1712 0.3789 ( 2850 PWs) bands (ev): -5.4161 -5.4161 -5.0762 -5.0762 1.7712 1.7712 2.6378 2.6378 2.9503 2.9503 3.2042 3.2042 3.6810 3.6810 4.0495 4.0495 4.2602 4.2602 4.7433 4.7433 5.0530 5.0530 5.6043 5.6043 5.8988 5.8988 6.1589 6.1589 7.0870 7.0870 7.4714 7.4714 8.0059 8.0059 9.7269 9.7269 11.9744 11.9744 12.7446 12.7446 13.4663 13.4663 k = 0.0693-0.1580 0.3789 ( 2852 PWs) bands (ev): -5.4389 -5.4389 -5.0789 -5.0789 1.7756 1.7756 2.6234 2.6234 2.9563 2.9563 3.1960 3.1960 3.7386 3.7386 4.0454 4.0454 4.2523 4.2523 4.7285 4.7285 5.0501 5.0501 5.5749 5.5749 5.8786 5.8786 6.1587 6.1587 7.1020 7.1020 7.5005 7.5005 8.0807 8.0807 9.7587 9.7587 11.9806 11.9806 12.6810 12.6810 13.5261 13.5261 k = 0.0635-0.1448 0.3789 ( 2850 PWs) bands (ev): -5.4601 -5.4601 -5.0814 -5.0814 1.7801 1.7801 2.6103 2.6103 2.9625 2.9625 3.1865 3.1865 3.7894 3.7894 4.0446 4.0446 4.2458 4.2458 4.7146 4.7146 5.0492 5.0492 5.5475 5.5475 5.8587 5.8587 6.1590 6.1590 7.1158 7.1158 7.5273 7.5273 8.1502 8.1502 9.7947 9.7947 11.9850 11.9850 12.6146 12.6146 13.5658 13.5658 k = 0.0577-0.1317 0.3789 ( 2854 PWs) bands (ev): -5.4797 -5.4797 -5.0838 -5.0838 1.7846 1.7846 2.5989 2.5989 2.9686 2.9686 3.1763 3.1763 3.8292 3.8292 4.0503 4.0503 4.2409 4.2409 4.7015 4.7015 5.0501 5.0501 5.5227 5.5227 5.8388 5.8388 6.1595 6.1595 7.1284 7.1284 7.5519 7.5519 8.2136 8.2136 9.8345 9.8345 11.9878 11.9878 12.5483 12.5483 13.5885 13.5885 k = 0.0520-0.1185 0.3789 ( 2858 PWs) bands (ev): -5.4976 -5.4976 -5.0860 -5.0860 1.7889 1.7889 2.5894 2.5894 2.9746 2.9746 3.1657 3.1657 3.8543 3.8543 4.0656 4.0656 4.2374 4.2374 4.6893 4.6893 5.0530 5.0530 5.5008 5.5008 5.8190 5.8190 6.1599 6.1599 7.1401 7.1401 7.5743 7.5743 8.2702 8.2702 9.8775 9.8775 11.9894 11.9894 12.4838 12.4838 13.5994 13.5994 k = 0.0462-0.1053 0.3789 ( 2856 PWs) bands (ev): -5.5138 -5.5138 -5.0879 -5.0879 1.7929 1.7929 2.5818 2.5818 2.9804 2.9804 3.1551 3.1551 3.8646 3.8646 4.0906 4.0906 4.2353 4.2353 4.6779 4.6779 5.0574 5.0574 5.4823 5.4823 5.7992 5.7992 6.1603 6.1603 7.1508 7.1508 7.5945 7.5945 8.3200 8.3200 9.9227 9.9227 11.9900 11.9900 12.4225 12.4225 13.6023 13.6023 k = 0.0404-0.0922 0.3789 ( 2858 PWs) bands (ev): -5.5282 -5.5282 -5.0897 -5.0897 1.7965 1.7965 2.5759 2.5759 2.9860 2.9860 3.1444 3.1444 3.8643 3.8643 4.1210 4.1210 4.2344 4.2344 4.6673 4.6673 5.0630 5.0630 5.4673 5.4673 5.7796 5.7796 6.1605 6.1605 7.1605 7.1605 7.6126 7.6126 8.3628 8.3628 9.9685 9.9685 11.9899 11.9899 12.3656 12.3656 13.6000 13.6000 k = 0.0346-0.0790 0.3789 ( 2858 PWs) bands (ev): -5.5407 -5.5407 -5.0912 -5.0912 1.7997 1.7997 2.5717 2.5717 2.9914 2.9914 3.1340 3.1340 3.8582 3.8582 4.1523 4.1523 4.2345 4.2345 4.6575 4.6575 5.0694 5.0694 5.4559 5.4559 5.7603 5.7603 6.1606 6.1606 7.1693 7.1693 7.6284 7.6284 8.3989 8.3989 10.0136 10.0136 11.9893 11.9893 12.3142 12.3142 13.5944 13.5944 k = 0.0289-0.0658 0.3789 ( 2856 PWs) bands (ev): -5.5514 -5.5514 -5.0925 -5.0925 1.8024 1.8024 2.5689 2.5689 2.9965 2.9965 3.1241 3.1241 3.8496 3.8496 4.1813 4.1813 4.2353 4.2353 4.6488 4.6488 5.0758 5.0758 5.4482 5.4482 5.7419 5.7419 6.1605 6.1605 7.1769 7.1769 7.6420 7.6420 8.4286 8.4286 10.0560 10.0560 11.9885 11.9885 12.2690 12.2690 13.5871 13.5871 k = 0.0231-0.0527 0.3789 ( 2860 PWs) bands (ev): -5.5602 -5.5602 -5.0936 -5.0936 1.8045 1.8045 2.5672 2.5672 3.0012 3.0012 3.1150 3.1150 3.8406 3.8406 4.2059 4.2059 4.2370 4.2370 4.6413 4.6413 5.0818 5.0818 5.4437 5.4437 5.7248 5.7248 6.1604 6.1604 7.1833 7.1833 7.6532 7.6532 8.4523 8.4523 10.0939 10.0939 11.9875 11.9875 12.2310 12.2310 13.5791 13.5791 k = 0.0173-0.0395 0.3789 ( 2860 PWs) bands (ev): -5.5671 -5.5671 -5.0945 -5.0945 1.8062 1.8062 2.5663 2.5663 3.0055 3.0055 3.1070 3.1070 3.8326 3.8326 4.2235 4.2235 4.2409 4.2409 4.6351 4.6351 5.0869 5.0869 5.4418 5.4418 5.7100 5.7100 6.1602 6.1602 7.1884 7.1884 7.6620 7.6620 8.4703 8.4703 10.1255 10.1255 11.9865 11.9865 12.2006 12.2006 13.5717 13.5717 k = 0.0115-0.0263 0.3789 ( 2854 PWs) bands (ev): -5.5720 -5.5720 -5.0951 -5.0951 1.8074 1.8074 2.5659 2.5659 3.0091 3.0091 3.1007 3.1007 3.8264 3.8264 4.2313 4.2313 4.2490 4.2490 4.6305 4.6305 5.0908 5.0908 5.4416 5.4416 5.6983 5.6983 6.1600 6.1600 7.1921 7.1921 7.6683 7.6683 8.4829 8.4829 10.1494 10.1494 11.9857 11.9857 12.1785 12.1785 13.5657 13.5657 k = 0.0058-0.0132 0.3789 ( 2846 PWs) bands (ev): -5.5749 -5.5749 -5.0954 -5.0954 1.8081 1.8081 2.5658 2.5658 3.0114 3.0114 3.0966 3.0966 3.8225 3.8225 4.2335 4.2335 4.2564 4.2564 4.6276 4.6276 5.0931 5.0931 5.4420 5.4420 5.6908 5.6908 6.1599 6.1599 7.1944 7.1944 7.6721 7.6721 8.4903 8.4903 10.1642 10.1642 11.9852 11.9852 12.1651 12.1651 13.5618 13.5618 k = 0.0000 0.0000 0.3789 ( 2844 PWs) bands (ev): -5.5759 -5.5759 -5.0956 -5.0956 1.8084 1.8084 2.5657 2.5657 3.0123 3.0123 3.0951 3.0951 3.8211 3.8211 4.2341 4.2341 4.2591 4.2591 4.6267 4.6267 5.0939 5.0939 5.4423 5.4423 5.6882 5.6882 6.1598 6.1598 7.1951 7.1951 7.6734 7.6734 8.4928 8.4928 10.1693 10.1693 11.9850 11.9850 12.1606 12.1606 13.5604 13.5604 k = 0.0000 0.0000 0.3789 ( 2844 PWs) bands (ev): -5.5759 -5.5759 -5.0956 -5.0956 1.8084 1.8084 2.5657 2.5657 3.0123 3.0123 3.0951 3.0951 3.8211 3.8211 4.2341 4.2341 4.2591 4.2591 4.6267 4.6267 5.0939 5.0939 5.4423 5.4423 5.6882 5.6882 6.1598 6.1598 7.1951 7.1951 7.6734 7.6734 8.4928 8.4928 10.1693 10.1693 11.9850 11.9850 12.1606 12.1606 13.5604 13.5604 k = 0.0130 0.0057 0.3789 ( 2845 PWs) bands (ev): -5.5757 -5.5757 -5.0952 -5.0952 1.8082 1.8082 2.5649 2.5649 3.0026 3.0026 3.1036 3.1036 3.8217 3.8217 4.2306 4.2306 4.2637 4.2637 4.6263 4.6263 5.0938 5.0938 5.4412 5.4412 5.6907 5.6907 6.1598 6.1598 7.1938 7.1938 7.6723 7.6723 8.4889 8.4889 10.1693 10.1693 11.9852 11.9852 12.1671 12.1671 13.5533 13.5533 k = 0.0260 0.0114 0.3789 ( 2851 PWs) bands (ev): -5.5750 -5.5750 -5.0942 -5.0942 1.8077 1.8077 2.5624 2.5624 2.9804 2.9804 3.1224 3.1224 3.8233 3.8233 4.2238 4.2238 4.2740 4.2740 4.6254 4.6254 5.0936 5.0936 5.4379 5.4379 5.6983 5.6983 6.1599 6.1599 7.1898 7.1898 7.6691 7.6691 8.4774 8.4774 10.1692 10.1692 11.9858 11.9858 12.1860 12.1860 13.5328 13.5328 k = 0.0390 0.0171 0.3789 ( 2854 PWs) bands (ev): -5.5738 -5.5738 -5.0925 -5.0925 1.8069 1.8069 2.5584 2.5584 2.9529 2.9529 3.1442 3.1442 3.8259 3.8259 4.2167 4.2167 4.2868 4.2868 4.6238 4.6238 5.0933 5.0933 5.4330 5.4330 5.7103 5.7103 6.1599 6.1599 7.1832 7.1832 7.6637 7.6637 8.4585 8.4585 10.1691 10.1691 11.9870 11.9870 12.2159 12.2159 13.5012 13.5012 k = 0.0519 0.0228 0.3789 ( 2855 PWs) bands (ev): -5.5722 -5.5722 -5.0902 -5.0902 1.8058 1.8058 2.5527 2.5527 2.9229 2.9229 3.1663 3.1663 3.8296 3.8296 4.2101 4.2101 4.3012 4.3012 4.6215 4.6215 5.0930 5.0930 5.4267 5.4267 5.7261 5.7261 6.1601 6.1601 7.1743 7.1743 7.6563 7.6563 8.4328 8.4328 10.1689 10.1689 11.9885 11.9885 12.2551 12.2551 13.4621 13.4621 k = 0.0649 0.0285 0.3789 ( 2860 PWs) bands (ev): -5.5701 -5.5701 -5.0872 -5.0872 1.8043 1.8043 2.5456 2.5456 2.8915 2.8915 3.1877 3.1877 3.8345 3.8345 4.2041 4.2041 4.3167 4.3167 4.6187 4.6187 5.0929 5.0929 5.4197 5.4197 5.7451 5.7451 6.1604 6.1604 7.1631 7.1631 7.6468 7.6468 8.4008 8.4008 10.1686 10.1686 11.9888 11.9888 12.3020 12.3020 13.4201 13.4201 k = 0.0779 0.0342 0.3789 ( 2857 PWs) bands (ev): -5.5676 -5.5676 -5.0836 -5.0836 1.8026 1.8026 2.5372 2.5372 2.8592 2.8592 3.2080 3.2080 3.8404 3.8404 4.1986 4.1986 4.3330 4.3330 4.6152 4.6152 5.0931 5.0931 5.4123 5.4123 5.7666 5.7666 6.1611 6.1611 7.1500 7.1500 7.6353 7.6353 8.3633 8.3633 10.1681 10.1681 11.9858 11.9858 12.3548 12.3548 13.3803 13.3803 k = 0.0909 0.0399 0.3789 ( 2859 PWs) bands (ev): -5.5646 -5.5646 -5.0794 -5.0794 1.8004 1.8004 2.5275 2.5275 2.8264 2.8264 3.2270 3.2270 3.8474 3.8474 4.1936 4.1936 4.3500 4.3500 4.6112 4.6112 5.0937 5.0937 5.4047 5.4047 5.7900 5.7900 6.1621 6.1621 7.1352 7.1352 7.6220 7.6220 8.3211 8.3211 10.1674 10.1674 11.9767 11.9767 12.4120 12.4120 13.3482 13.3482 k = 0.1039 0.0456 0.3789 ( 2857 PWs) bands (ev): -5.5613 -5.5613 -5.0746 -5.0746 1.7980 1.7980 2.5166 2.5166 2.7932 2.7932 3.2446 3.2446 3.8556 3.8556 4.1890 4.1890 4.3673 4.3673 4.6067 4.6067 5.0950 5.0950 5.3971 5.3971 5.8147 5.8147 6.1638 6.1638 7.1189 7.1189 7.6068 7.6068 8.2750 8.2750 10.1665 10.1665 11.9585 11.9585 12.4721 12.4721 13.3288 13.3288 k = 0.1169 0.0512 0.3789 ( 2858 PWs) bands (ev): -5.5576 -5.5576 -5.0692 -5.0692 1.7952 1.7952 2.5048 2.5048 2.7601 2.7601 3.2607 3.2607 3.8648 3.8648 4.1848 4.1848 4.3847 4.3847 4.6018 4.6018 5.0970 5.0970 5.3897 5.3897 5.8400 5.8400 6.1663 6.1663 7.1015 7.1015 7.5900 7.5900 8.2260 8.2260 10.1652 10.1652 11.9285 11.9285 12.5336 12.5336 13.3263 13.3263 k = 0.1299 0.0569 0.3789 ( 2859 PWs) bands (ev): -5.5536 -5.5536 -5.0632 -5.0632 1.7920 1.7920 2.4921 2.4921 2.7271 2.7271 3.2753 3.2753 3.8750 3.8750 4.1809 4.1809 4.4019 4.4019 4.5965 4.5965 5.0999 5.0999 5.3825 5.3825 5.8654 5.8654 6.1700 6.1700 7.0831 7.0831 7.5717 7.5717 8.1748 8.1748 10.1636 10.1636 11.8854 11.8854 12.5956 12.5956 13.3427 13.3427 k = 0.1429 0.0626 0.3789 ( 2854 PWs) bands (ev): -5.5493 -5.5493 -5.0568 -5.0568 1.7885 1.7885 2.4787 2.4787 2.6944 2.6944 3.2884 3.2884 3.8861 3.8861 4.1773 4.1773 4.4185 4.4185 4.5910 4.5910 5.1036 5.1036 5.3755 5.3755 5.8900 5.8900 6.1752 6.1752 7.0642 7.0642 7.5521 7.5521 8.1223 8.1223 10.1615 10.1615 11.8291 11.8291 12.6571 12.6571 13.3778 13.3778 k = 0.1558 0.0683 0.3789 ( 2849 PWs) bands (ev): -5.5447 -5.5447 -5.0498 -5.0498 1.7847 1.7847 2.4647 2.4647 2.6622 2.6622 3.3001 3.3001 3.8981 3.8981 4.1739 4.1739 4.4344 4.4344 4.5854 4.5854 5.1083 5.1083 5.3687 5.3687 5.9131 5.9131 6.1821 6.1821 7.0449 7.0449 7.5314 7.5314 8.0693 8.0693 10.1590 10.1590 11.7611 11.7611 12.7175 12.7175 13.4297 13.4297 k = 0.1688 0.0740 0.3789 ( 2853 PWs) bands (ev): -5.5399 -5.5399 -5.0424 -5.0424 1.7805 1.7805 2.4502 2.4502 2.6306 2.6306 3.3103 3.3103 3.9107 3.9107 4.1709 4.1709 4.4493 4.4493 4.5800 4.5800 5.1139 5.1139 5.3623 5.3623 5.9339 5.9339 6.1910 6.1910 7.0256 7.0256 7.5097 7.5097 8.0167 8.0167 10.1560 10.1560 11.6838 11.6838 12.7757 12.7757 13.4946 13.4946 k = 0.1818 0.0797 0.3789 ( 2856 PWs) bands (ev): -5.5350 -5.5350 -5.0345 -5.0345 1.7759 1.7759 2.4353 2.4353 2.5999 2.5999 3.3192 3.3192 3.9236 3.9236 4.1684 4.1684 4.4629 4.4629 4.5747 4.5747 5.1203 5.1203 5.3562 5.3562 5.9517 5.9517 6.2020 6.2020 7.0065 7.0065 7.4874 7.4874 7.9651 7.9651 10.1523 10.1523 11.5996 11.5996 12.8308 12.8308 13.5685 13.5685 k = 0.1948 0.0854 0.3789 ( 2854 PWs) bands (ev): -5.5299 -5.5299 -5.0263 -5.0263 1.7710 1.7710 2.4201 2.4201 2.5702 2.5702 3.3269 3.3269 3.9367 3.9367 4.1666 4.1666 4.4750 4.4750 4.5700 4.5700 5.1274 5.1274 5.3505 5.3505 5.9662 5.9662 6.2147 6.2147 6.9880 6.9880 7.4646 7.4646 7.9152 7.9152 10.1481 10.1481 11.5112 11.5112 12.8814 12.8814 13.6470 13.6470 k = 0.2078 0.0911 0.3789 ( 2858 PWs) bands (ev): -5.5247 -5.5247 -5.0176 -5.0176 1.7658 1.7658 2.4047 2.4047 2.5416 2.5416 3.3335 3.3335 3.9495 3.9495 4.1658 4.1658 4.4853 4.4853 4.5661 4.5661 5.1350 5.1350 5.3453 5.3453 5.9770 5.9770 6.2284 6.2284 6.9707 6.9707 7.4417 7.4417 7.8675 7.8675 10.1433 10.1433 11.4207 11.4207 12.9257 12.9257 13.7257 13.7257 k = 0.2208 0.0968 0.3789 ( 2862 PWs) bands (ev): -5.5195 -5.5195 -5.0086 -5.0086 1.7602 1.7602 2.3891 2.3891 2.5143 2.5143 3.3390 3.3390 3.9616 3.9616 4.1663 4.1663 4.4934 4.4934 4.5633 4.5633 5.1431 5.1431 5.3407 5.3407 5.9843 5.9843 6.2422 6.2422 6.9548 6.9548 7.4189 7.4189 7.8228 7.8228 10.1378 10.1378 11.3301 11.3301 12.9622 12.9622 13.8013 13.8013 k = 0.2338 0.1025 0.3789 ( 2861 PWs) bands (ev): -5.5144 -5.5144 -4.9993 -4.9993 1.7543 1.7543 2.3735 2.3735 2.4885 2.4885 3.3435 3.3435 3.9724 3.9724 4.1685 4.1685 4.4992 4.4992 4.5620 4.5620 5.1514 5.1514 5.3367 5.3367 5.9883 5.9883 6.2547 6.2547 6.9409 6.9409 7.3965 7.3965 7.7814 7.7814 10.1317 10.1317 11.2410 11.2410 12.9896 12.9896 13.8715 13.8715 k = 0.2468 0.1082 0.3789 ( 2861 PWs) bands (ev): -5.5093 -5.5093 -4.9897 -4.9897 1.7482 1.7482 2.3579 2.3579 2.4642 2.4642 3.3473 3.3473 3.9817 3.9817 4.1728 4.1728 4.5023 4.5023 4.5623 4.5623 5.1597 5.1597 5.3336 5.3336 5.9891 5.9891 6.2647 6.2647 6.9293 6.9293 7.3750 7.3750 7.7440 7.7440 10.1250 10.1250 11.1547 11.1547 13.0070 13.0070 13.9361 13.9361 k = 0.2597 0.1139 0.3789 ( 2861 PWs) bands (ev): -5.5045 -5.5045 -4.9799 -4.9799 1.7418 1.7418 2.3423 2.3423 2.4416 2.4416 3.3504 3.3504 3.9889 3.9889 4.1795 4.1795 4.5032 4.5032 4.5639 4.5639 5.1678 5.1678 5.3313 5.3313 5.9869 5.9869 6.2714 6.2714 6.9199 6.9199 7.3544 7.3544 7.7110 7.7110 10.1176 10.1176 11.0725 11.0725 13.0144 13.0144 13.9964 13.9964 k = 0.2727 0.1196 0.3789 ( 2863 PWs) bands (ev): -5.4998 -5.4998 -4.9697 -4.9697 1.7351 1.7351 2.3268 2.3268 2.4208 2.4208 3.3529 3.3529 3.9939 3.9939 4.1888 4.1888 4.5022 4.5022 4.5665 4.5665 5.1755 5.1755 5.3302 5.3302 5.9816 5.9816 6.2743 6.2743 6.9125 6.9125 7.3352 7.3352 7.6830 7.6830 10.1096 10.1096 10.9953 10.9953 13.0124 13.0124 14.0537 14.0537 k = 0.2857 0.1253 0.3789 ( 2861 PWs) bands (ev): -5.4955 -5.4955 -4.9594 -4.9594 1.7282 1.7282 2.3115 2.3115 2.4018 2.4018 3.3550 3.3550 3.9968 3.9968 4.2005 4.2005 4.4999 4.4999 4.5695 4.5695 5.1827 5.1827 5.3302 5.3302 5.9733 5.9733 6.2734 6.2734 6.9062 6.9062 7.3176 7.3176 7.6607 7.6607 10.1011 10.1011 10.9240 10.9240 13.0020 13.0020 14.1087 14.1087 k = 0.2987 0.1310 0.3789 ( 2858 PWs) bands (ev): -5.4915 -5.4915 -4.9489 -4.9489 1.7212 1.7212 2.2965 2.2965 2.3846 2.3846 3.3568 3.3568 3.9979 3.9979 4.2143 4.2143 4.4967 4.4967 4.5725 4.5725 5.1892 5.1892 5.3314 5.3314 5.9616 5.9616 6.2693 6.2693 6.8997 6.8997 7.3016 7.3016 7.6447 7.6447 10.0920 10.0920 10.8594 10.8594 12.9844 12.9844 14.1614 14.1614 k = 0.3117 0.1367 0.3789 ( 2861 PWs) bands (ev): -5.4880 -5.4880 -4.9382 -4.9382 1.7140 1.7140 2.2819 2.2819 2.3691 2.3691 3.3584 3.3584 3.9975 3.9975 4.2297 4.2297 4.4929 4.4929 4.5752 4.5752 5.1950 5.1950 5.3338 5.3338 5.9466 5.9466 6.2628 6.2628 6.8917 6.8917 7.2871 7.2871 7.6358 7.6358 10.0825 10.0825 10.8020 10.8020 12.9610 12.9610 14.2114 14.2114 k = 0.3247 0.1423 0.3789 ( 2861 PWs) bands (ev): -5.4850 -5.4850 -4.9274 -4.9274 1.7067 1.7067 2.2680 2.2680 2.3553 2.3553 3.3599 3.3599 3.9960 3.9960 4.2463 4.2463 4.4886 4.4886 4.5775 4.5775 5.2002 5.2002 5.3373 5.3373 5.9282 5.9282 6.2549 6.2549 6.8808 6.8808 7.2739 7.2739 7.6346 7.6346 10.0725 10.0725 10.7524 10.7524 12.9332 12.9332 14.2578 14.2578 k = 0.3377 0.1480 0.3789 ( 2869 PWs) bands (ev): -5.4826 -5.4826 -4.9164 -4.9164 1.6993 1.6993 2.2549 2.2549 2.3431 2.3431 3.3614 3.3614 3.9938 3.9938 4.2636 4.2636 4.4840 4.4840 4.5794 4.5794 5.2049 5.2049 5.3416 5.3416 5.9066 5.9066 6.2465 6.2465 6.8662 6.8662 7.2616 7.2616 7.6415 7.6415 10.0622 10.0622 10.7109 10.7109 12.9020 12.9020 14.2999 14.2999 k = 0.3507 0.1537 0.3789 ( 2867 PWs) bands (ev): -5.4808 -5.4808 -4.9052 -4.9052 1.6919 1.6919 2.2426 2.2426 2.3324 2.3324 3.3632 3.3632 3.9911 3.9911 4.2810 4.2810 4.4791 4.4791 4.5808 4.5808 5.2092 5.2092 5.3464 5.3464 5.8823 5.8823 6.2383 6.2383 6.8474 6.8474 7.2496 7.2496 7.6564 7.6564 10.0516 10.0516 10.6777 10.6777 12.8684 12.8684 14.3371 14.3371 k = 0.3636 0.1594 0.3789 ( 2867 PWs) bands (ev): -5.4797 -5.4797 -4.8940 -4.8940 1.6845 1.6845 2.2314 2.2314 2.3232 2.3232 3.3651 3.3651 3.9882 3.9882 4.2981 4.2981 4.4741 4.4741 4.5817 4.5817 5.2133 5.2133 5.3515 5.3515 5.8558 5.8558 6.2306 6.2306 6.8244 6.8244 7.2377 7.2377 7.6787 7.6787 10.0408 10.0408 10.6528 10.6528 12.8333 12.8333 14.3691 14.3691 k = 0.3766 0.1651 0.3789 ( 2865 PWs) bands (ev): -5.4794 -5.4794 -4.8826 -4.8826 1.6770 1.6770 2.2213 2.2213 2.3154 2.3154 3.3674 3.3674 3.9854 3.9854 4.3143 4.3143 4.4694 4.4694 4.5822 4.5822 5.2175 5.2175 5.3564 5.3564 5.8281 5.8281 6.2237 6.2237 6.7976 6.7976 7.2259 7.2259 7.7076 7.7076 10.0299 10.0299 10.6364 10.6364 12.7975 12.7975 14.3956 14.3956 k = 0.3896 0.1708 0.3789 ( 2861 PWs) bands (ev): -5.4800 -5.4800 -4.8711 -4.8711 1.6696 1.6696 2.2121 2.2121 2.3092 2.3092 3.3700 3.3700 3.9826 3.9826 4.3287 4.3287 4.4653 4.4653 4.5824 4.5824 5.2218 5.2218 5.3608 5.3608 5.8001 5.8001 6.2174 6.2174 6.7675 6.7675 7.2143 7.2143 7.7419 7.7419 10.0189 10.0189 10.6282 10.6282 12.7615 12.7615 14.4168 14.4168 k = 0.4026 0.1765 0.3789 ( 2860 PWs) bands (ev): -5.4814 -5.4814 -4.8595 -4.8595 1.6622 1.6622 2.2039 2.2039 2.3046 2.3046 3.3731 3.3731 3.9801 3.9801 4.3405 4.3405 4.4626 4.4626 4.5821 4.5821 5.2264 5.2264 5.3641 5.3641 5.7728 5.7728 6.2118 6.2118 6.7346 6.7346 7.2029 7.2029 7.7806 7.7806 10.0081 10.0081 10.6280 10.6280 12.7260 12.7260 14.4328 14.4328 k = 0.4156 0.1822 0.3789 ( 2852 PWs) bands (ev): -5.4837 -5.4837 -4.8478 -4.8478 1.6548 1.6548 2.1966 2.1966 2.3017 2.3017 3.3766 3.3766 3.9778 3.9778 4.3484 4.3484 4.4622 4.4622 4.5815 4.5815 5.2314 5.2314 5.3658 5.3658 5.7473 5.7473 6.2066 6.2066 6.6996 6.6996 7.1922 7.1922 7.8227 7.8227 9.9974 9.9974 10.6353 10.6353 12.6916 12.6916 14.4440 14.4440 k = 0.4286 0.1879 0.3789 ( 2849 PWs) bands (ev): -5.4870 -5.4870 -4.8361 -4.8361 1.6475 1.6475 2.1900 2.1900 2.3007 2.3007 3.3806 3.3806 3.9758 3.9758 4.3515 4.3515 4.4651 4.4651 4.5807 4.5807 5.2370 5.2370 5.3656 5.3656 5.7246 5.7246 6.2017 6.2017 6.6630 6.6630 7.1823 7.1823 7.8672 7.8672 9.9869 9.9869 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 -4.8242 -4.8242 1.6401 1.6401 2.1838 2.1838 2.3018 2.3018 3.3851 3.3851 3.9742 3.9742 4.3496 4.3496 4.4710 4.4710 4.5797 4.5797 5.2430 5.2430 5.3632 5.3632 5.7054 5.7054 6.1969 6.1969 6.6256 6.6256 7.1734 7.1734 7.9133 7.9133 9.9768 9.9768 10.6705 10.6705 12.6280 12.6280 14.4535 14.4535 k = 0.5000 0.2192-0.1569 ( 2864 PWs) bands (ev): -5.5299 -5.5299 -4.7862 -4.7862 1.6664 1.6664 2.1665 2.1665 2.4303 2.4303 3.8018 3.8018 3.9433 3.9433 4.1815 4.1815 4.5494 4.5494 4.7591 4.7591 5.2648 5.2648 5.4876 5.4876 5.6563 5.6563 5.7979 5.7979 6.2423 6.2423 6.5222 6.5222 7.2939 7.2939 10.5449 10.5449 12.2307 12.2307 13.5690 13.5690 14.1081 14.1081 k = 0.5058 0.2059-0.1569 ( 2866 PWs) bands (ev): -5.5290 -5.5290 -4.7861 -4.7861 1.6673 1.6673 2.1668 2.1668 2.4311 2.4311 3.8004 3.8004 3.9389 3.9389 4.1853 4.1853 4.5485 4.5485 4.7591 4.7591 5.2641 5.2641 5.4887 5.4887 5.6551 5.6551 5.7988 5.7988 6.2434 6.2434 6.5171 6.5171 7.3000 7.3000 10.5337 10.5337 12.2302 12.2302 13.5777 13.5777 14.1065 14.1065 k = 0.5116 0.1926-0.1569 ( 2862 PWs) bands (ev): -5.5265 -5.5265 -4.7859 -4.7859 1.6697 1.6697 2.1680 2.1680 2.4335 2.4335 3.7963 3.7963 3.9267 3.9267 4.1955 4.1955 4.5458 4.5458 4.7591 4.7591 5.2621 5.2621 5.4920 5.4920 5.6517 5.6517 5.8018 5.8018 6.2469 6.2469 6.5027 6.5027 7.3174 7.3174 10.5007 10.5007 12.2288 12.2288 13.6030 13.6030 14.1019 14.1019 k = 0.5175 0.1794-0.1569 ( 2862 PWs) bands (ev): -5.5222 -5.5222 -4.7856 -4.7856 1.6738 1.6738 2.1699 2.1699 2.4375 2.4375 3.7892 3.7892 3.9087 3.9087 4.2103 4.2103 4.5414 4.5414 4.7592 4.7592 5.2590 5.2590 5.4970 5.4970 5.6462 5.6462 5.8066 5.8066 6.2528 6.2528 6.4812 6.4812 7.3443 7.3443 10.4474 10.4474 12.2262 12.2262 13.6424 13.6424 14.0939 14.0939 k = 0.5233 0.1661-0.1569 ( 2860 PWs) bands (ev): -5.5162 -5.5162 -4.7853 -4.7853 1.6794 1.6794 2.1726 2.1726 2.4432 2.4432 3.7789 3.7789 3.8869 3.8869 4.2275 4.2275 4.5350 4.5350 4.7594 4.7594 5.2551 5.2551 5.5032 5.5032 5.6389 5.6389 5.8133 5.8133 6.2607 6.2607 6.4557 6.4557 7.3781 7.3781 10.3761 10.3761 12.2224 12.2224 13.6922 13.6922 14.0821 14.0821 k = 0.5291 0.1528-0.1569 ( 2864 PWs) bands (ev): -5.5086 -5.5086 -4.7848 -4.7848 1.6865 1.6865 2.1761 2.1761 2.4505 2.4505 3.7650 3.7650 3.8631 3.8631 4.2454 4.2454 4.5268 4.5268 4.7597 4.7597 5.2505 5.2505 5.5101 5.5101 5.6303 5.6303 5.8217 5.8217 6.2703 6.2703 6.4297 6.4297 7.4161 7.4161 10.2894 10.2894 12.2170 12.2170 13.7475 13.7475 14.0665 14.0665 k = 0.5349 0.1395-0.1569 ( 2856 PWs) bands (ev): -5.4994 -5.4994 -4.7842 -4.7842 1.6951 1.6951 2.1806 2.1806 2.4595 2.4595 3.7473 3.7473 3.8381 3.8381 4.2629 4.2629 4.5168 4.5168 4.7602 4.7602 5.2456 5.2456 5.5170 5.5170 5.6211 5.6211 5.8315 5.8315 6.2797 6.2797 6.4075 6.4075 7.4563 7.4563 10.1901 10.1901 12.2097 12.2097 13.8017 13.8017 14.0484 14.0484 k = 0.5408 0.1262-0.1569 ( 2854 PWs) bands (ev): -5.4885 -5.4885 -4.7834 -4.7834 1.7050 1.7050 2.1859 2.1859 2.4701 2.4701 3.7258 3.7258 3.8123 3.8123 4.2789 4.2789 4.5049 4.5049 4.7608 4.7608 5.2406 5.2406 5.5232 5.5232 5.6121 5.6121 5.8424 5.8424 6.2849 6.2849 6.3951 6.3951 7.4967 7.4967 10.0808 10.0808 12.2003 12.2003 13.8453 13.8453 14.0324 14.0324 k = 0.5466 0.1130-0.1569 ( 2854 PWs) bands (ev): -5.4762 -5.4762 -4.7826 -4.7826 1.7163 1.7163 2.1923 2.1923 2.4826 2.4826 3.7010 3.7010 3.7854 3.7854 4.2929 4.2929 4.4915 4.4915 4.7616 4.7616 5.2358 5.2358 5.5281 5.5281 5.6046 5.6046 5.8540 5.8540 6.2813 6.2813 6.3988 6.3988 7.5359 7.5359 9.9637 9.9637 12.1881 12.1881 13.8625 13.8625 14.0299 14.0299 k = 0.5524 0.0997-0.1569 ( 2856 PWs) bands (ev): -5.4623 -5.4623 -4.7817 -4.7817 1.7287 1.7287 2.1997 2.1997 2.4968 2.4968 3.6733 3.6733 3.7568 3.7568 4.3043 4.3043 4.4768 4.4768 4.7625 4.7625 5.2314 5.2314 5.5310 5.5310 5.6000 5.6000 5.8657 5.8657 6.2701 6.2701 6.4183 6.4183 7.5729 7.5729 9.8409 9.8409 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 1.7423 1.7423 2.2081 2.2081 2.5128 2.5128 3.6433 3.6433 3.7256 3.7256 4.3126 4.3126 4.4615 4.4615 4.7634 4.7634 5.2276 5.2276 5.5319 5.5319 5.5990 5.5990 5.8772 5.8772 6.2563 6.2563 6.4493 6.4493 7.6067 7.6067 9.7142 9.7142 12.1547 12.1547 13.8007 13.8007 14.0736 14.0736 k = 0.5641 0.0731-0.1569 ( 2854 PWs) bands (ev): -5.4303 -5.4303 -4.7795 -4.7795 1.7568 1.7568 2.2176 2.2176 2.5306 2.5306 3.6112 3.6112 3.6917 3.6917 4.3175 4.3175 4.4463 4.4463 4.7641 4.7641 5.2244 5.2244 5.5310 5.5310 5.6021 5.6021 5.8880 5.8880 6.2431 6.2431 6.4885 6.4885 7.6367 7.6367 9.5851 9.5851 12.1328 12.1328 13.7429 13.7429 14.0978 14.0978 k = 0.5699 0.0598-0.1569 ( 2853 PWs) bands (ev): -5.4123 -5.4123 -4.7783 -4.7783 1.7723 1.7723 2.2280 2.2280 2.5504 2.5504 3.5767 3.5767 3.6550 3.6550 4.3186 4.3186 4.4323 4.4323 4.7645 4.7645 5.2218 5.2218 5.5292 5.5292 5.6091 5.6091 5.8980 5.8980 6.2320 6.2320 6.5341 6.5341 7.6622 7.6622 9.4550 9.4550 12.1070 12.1070 13.6763 13.6763 14.1158 14.1158 k = 0.5757 0.0465-0.1569 ( 2853 PWs) bands (ev): -5.3931 -5.3931 -4.7769 -4.7769 1.7886 1.7886 2.2394 2.2394 2.5720 2.5720 3.5390 3.5390 3.6167 3.6167 4.3159 4.3159 4.4201 4.4201 4.7646 4.7646 5.2196 5.2196 5.5272 5.5272 5.6196 5.6196 5.9070 5.9070 6.2238 6.2238 6.5853 6.5853 7.6831 7.6831 9.3251 9.3251 12.0774 12.0774 13.6039 13.6039 14.1266 14.1266 k = 0.5815 0.0333-0.1569 ( 2859 PWs) bands (ev): -5.3728 -5.3728 -4.7755 -4.7755 1.8058 1.8058 2.2514 2.2514 2.5956 2.5956 3.4968 3.4968 3.5783 3.5783 4.3095 4.3095 4.4102 4.4102 4.7641 4.7641 5.2176 5.2176 5.5254 5.5254 5.6336 5.6336 5.9148 5.9148 6.2184 6.2184 6.6411 6.6411 7.6988 7.6988 9.1965 9.1965 12.0438 12.0438 13.5280 13.5280 14.1303 14.1303 k = 0.5873 0.0200-0.1569 ( 2857 PWs) bands (ev): -5.3514 -5.3514 -4.7740 -4.7740 1.8237 1.8237 2.2640 2.2640 2.6212 2.6212 3.4489 3.4489 3.5417 3.5417 4.3005 4.3005 4.4022 4.4022 4.7630 4.7630 5.2155 5.2155 5.5236 5.5236 5.6513 5.6513 5.9216 5.9216 6.2161 6.2161 6.7007 6.7007 7.7092 7.7092 9.0703 9.0703 12.0065 12.0065 13.4504 13.4504 14.1273 14.1273 k = 0.5932 0.0067-0.1569 ( 2859 PWs) bands (ev): -5.3292 -5.3292 -4.7723 -4.7723 1.8423 1.8423 2.2766 2.2766 2.6488 2.6488 3.3953 3.3953 3.5078 3.5078 4.2898 4.2898 4.3956 4.3956 4.7612 4.7612 5.2131 5.2131 5.5216 5.5216 5.6727 5.6727 5.9273 5.9273 6.2168 6.2168 6.7632 6.7632 7.7142 7.7142 8.9477 8.9477 11.9657 11.9657 13.3724 13.3724 14.1182 14.1182 k = 0.5990-0.0066-0.1569 ( 2863 PWs) bands (ev): -5.3061 -5.3061 -4.7706 -4.7706 1.8617 1.8617 2.2889 2.2889 2.6784 2.6784 3.3373 3.3373 3.4763 3.4763 4.2784 4.2784 4.3897 4.3897 4.7587 4.7587 5.2101 5.2101 5.5193 5.5193 5.6977 5.6977 5.9320 5.9320 6.2204 6.2204 6.8276 6.8276 7.7137 7.7137 8.8299 8.8299 11.9217 11.9217 13.2952 13.2952 14.1036 14.1036 k = 0.6048-0.0199-0.1569 ( 2863 PWs) bands (ev): -5.2824 -5.2824 -4.7687 -4.7687 1.8818 1.8818 2.3001 2.3001 2.7101 2.7101 3.2766 3.2766 3.4469 3.4469 4.2669 4.2669 4.3840 4.3840 4.7554 4.7554 5.2063 5.2063 5.5164 5.5164 5.7260 5.7260 5.9360 5.9360 6.2267 6.2267 6.8927 6.8927 7.7076 7.7076 8.7182 8.7182 11.8752 11.8752 13.2195 13.2195 14.0839 14.0839 k = 0.6106-0.0331-0.1569 ( 2867 PWs) bands (ev): -5.2581 -5.2581 -4.7668 -4.7668 1.9027 1.9027 2.3095 2.3095 2.7438 2.7438 3.2150 3.2150 3.4194 3.4194 4.2558 4.2558 4.3783 4.3783 4.7513 4.7513 5.2018 5.2018 5.5128 5.5128 5.7573 5.7573 5.9392 5.9392 6.2357 6.2357 6.9572 6.9572 7.6960 7.6960 8.6142 8.6142 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 -4.7647 -4.7647 1.9245 1.9245 2.3162 2.3162 2.7794 2.7794 3.1547 3.1547 3.3935 3.3935 4.2450 4.2450 4.3724 4.3724 4.7462 4.7462 5.1963 5.1963 5.5084 5.5084 5.7911 5.7911 5.9420 5.9420 6.2471 6.2471 7.0192 7.0192 7.6792 7.6792 8.5199 8.5199 11.7767 11.7767 13.0752 13.0752 14.0316 14.0316 k = 0.6223-0.0597-0.1569 ( 2869 PWs) bands (ev): -5.2086 -5.2086 -4.7625 -4.7625 1.9470 1.9470 2.3191 2.3191 2.8166 2.8166 3.0976 3.0976 3.3691 3.3691 4.2345 4.2345 4.3662 4.3662 4.7401 4.7401 5.1898 5.1898 5.5032 5.5032 5.8266 5.8266 5.9446 5.9446 6.2607 6.2607 7.0766 7.0766 7.6573 7.6573 8.4376 8.4376 11.7264 11.7264 13.0071 13.0071 13.9998 13.9998 k = 0.6281-0.0730-0.1569 ( 2873 PWs) bands (ev): -5.1835 -5.1835 -4.7603 -4.7603 1.9703 1.9703 2.3169 2.3169 2.8550 2.8550 3.0460 3.0460 3.3462 3.3462 4.2243 4.2243 4.3599 4.3599 4.7330 4.7330 5.1823 5.1823 5.4973 5.4973 5.8631 5.8631 5.9474 5.9474 6.2763 6.2763 7.1266 7.1266 7.6311 7.6311 8.3700 8.3700 11.6762 11.6762 12.9419 12.9419 13.9647 13.9647 k = 0.6339-0.0863-0.1569 ( 2877 PWs) bands (ev): -5.1586 -5.1586 -4.7579 -4.7579 1.9943 1.9943 2.3087 2.3087 2.8927 2.8927 3.0035 3.0035 3.3250 3.3250 4.2141 4.2141 4.3536 4.3536 4.7248 4.7248 5.1739 5.1739 5.4905 5.4905 5.8985 5.8985 5.9518 5.9518 6.2935 6.2935 7.1661 7.1661 7.6012 7.6012 8.3200 8.3200 11.6272 11.6272 12.8795 12.8795 13.9269 13.9269 k = 0.6398-0.0995-0.1569 ( 2875 PWs) bands (ev): -5.1339 -5.1339 -4.7553 -4.7553 2.0186 2.0186 2.2939 2.2939 2.9196 2.9196 2.9811 2.9811 3.3056 3.3056 4.2036 4.2036 4.3474 4.3474 4.7155 4.7155 5.1643 5.1643 5.4831 5.4831 5.9269 5.9269 5.9635 5.9635 6.3120 6.3120 7.1921 7.1921 7.5688 7.5688 8.2903 8.2903 11.5799 11.5799 12.8199 12.8199 13.8867 13.8867 k = 0.6456-0.1128-0.1569 ( 2879 PWs) bands (ev): -5.1096 -5.1096 -4.7527 -4.7527 2.0426 2.0426 2.2730 2.2730 2.9138 2.9138 3.0010 3.0010 3.2883 3.2884 4.1926 4.1926 4.3416 4.3416 4.7050 4.7050 5.1537 5.1537 5.4750 5.4750 5.9393 5.9393 5.9906 5.9906 6.3316 6.3316 7.2030 7.2030 7.5347 7.5347 8.2824 8.2824 11.5351 11.5351 12.7631 12.7631 13.8444 13.8444 k = 0.6514-0.1261-0.1569 ( 2877 PWs) bands (ev): -5.0860 -5.0860 -4.7499 -4.7499 2.0645 2.0645 2.2484 2.2484 2.8979 2.8979 3.0394 3.0394 3.2739 3.2739 4.1806 4.1806 4.3364 4.3364 4.6933 4.6933 5.1420 5.1420 5.4663 5.4663 5.9438 5.9438 6.0243 6.0243 6.3519 6.3519 7.1990 7.1990 7.4997 7.4997 8.2964 8.2964 11.4934 11.4934 12.7089 12.7089 13.8005 13.8005 k = 0.6572-0.1394-0.1569 ( 2879 PWs) bands (ev): -5.0631 -5.0631 -4.7470 -4.7470 2.0798 2.0798 2.2259 2.2259 2.8861 2.8861 3.0795 3.0795 3.2636 3.2636 4.1673 4.1673 4.3323 4.3323 4.6804 4.6804 5.1293 5.1293 5.4573 5.4573 5.9464 5.9464 6.0578 6.0578 6.3728 6.3728 7.1828 7.1828 7.4641 7.4641 8.3302 8.3302 11.4555 11.4555 12.6573 12.6573 13.7553 13.7553 k = 0.6630-0.1527-0.1569 ( 2875 PWs) bands (ev): -5.0412 -5.0412 -4.7440 -4.7440 2.0795 2.0795 2.2161 2.2161 2.8797 2.8797 3.1153 3.1153 3.2608 3.2608 4.1523 4.1523 4.3293 4.3293 4.6661 4.6661 5.1155 5.1155 5.4479 5.4479 5.9486 5.9486 6.0885 6.0885 6.3940 6.3940 7.1586 7.1586 7.4281 7.4281 8.3808 8.3808 11.4217 11.4217 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 2.0584 2.0584 2.2261 2.2261 2.8778 2.8778 3.1401 3.1401 3.2711 3.2711 4.1355 4.1355 4.3279 4.3279 4.6506 4.6506 5.1008 5.1008 5.4385 5.4385 5.9506 5.9506 6.1151 6.1151 6.4155 6.4155 7.1307 7.1307 7.3922 7.3922 8.4444 8.4444 11.3926 11.3926 12.5615 12.5615 13.6630 13.6630 k = 0.6747-0.1792-0.1569 ( 2877 PWs) bands (ev): -5.0011 -5.0011 -4.7374 -4.7374 2.0240 2.0240 2.2499 2.2499 2.8790 2.8790 3.1503 3.1503 3.2973 3.2973 4.1164 4.1164 4.3282 4.3282 4.6337 4.6337 5.0852 5.0852 5.4292 5.4292 5.9526 5.9526 6.1362 6.1362 6.4374 6.4374 7.1023 7.1023 7.3571 7.3571 8.5180 8.5180 11.3684 11.3684 12.5173 12.5173 13.6166 13.6166 k = 0.6805-0.1925-0.1569 ( 2879 PWs) bands (ev): -4.9834 -4.9834 -4.7339 -4.7339 1.9846 1.9846 2.2807 2.2807 2.8825 2.8825 3.1500 3.1500 3.3349 3.3349 4.0951 4.0951 4.3303 4.3303 4.6156 4.6156 5.0689 5.0689 5.4201 5.4201 5.9546 5.9546 6.1509 6.1509 6.4594 6.4594 7.0762 7.0762 7.3239 7.3239 8.5987 8.5987 11.3496 11.3496 12.4755 12.4755 13.5705 13.5705 k = 0.6863-0.2058-0.1569 ( 2879 PWs) bands (ev): -4.9673 -4.9673 -4.7302 -4.7302 1.9443 1.9443 2.3154 2.3154 2.8873 2.8873 3.1450 3.1450 3.3775 3.3775 4.0714 4.0714 4.3342 4.3342 4.5961 4.5961 5.0521 5.0521 5.4116 5.4116 5.9566 5.9566 6.1589 6.1589 6.4813 6.4813 7.0539 7.0539 7.2937 7.2937 8.6844 8.6844 11.3365 11.3365 12.4361 12.4361 13.5253 13.5253 k = 0.6922-0.2191-0.1569 ( 2879 PWs) bands (ev): -4.9532 -4.9532 -4.7264 -4.7264 1.9054 1.9054 2.3526 2.3526 2.8926 2.8926 3.1380 3.1380 3.4215 3.4215 4.0454 4.0454 4.3398 4.3398 4.5755 4.5755 5.0351 5.0351 5.4038 5.4038 5.9584 5.9584 6.1605 6.1605 6.5025 6.5025 7.0363 7.0363 7.2676 7.2676 8.7735 8.7735 11.3293 11.3293 12.3992 12.3992 13.4812 13.4812 k = 0.6980-0.2324-0.1569 ( 2877 PWs) bands (ev): -4.9412 -4.9412 -4.7224 -4.7224 1.8691 1.8691 2.3916 2.3916 2.8980 2.8980 3.1306 3.1306 3.4649 3.4649 4.0175 4.0175 4.3470 4.3470 4.5539 4.5539 5.0180 5.0180 5.3969 5.3969 5.9599 5.9599 6.1566 6.1566 6.5219 6.5219 7.0238 7.0238 7.2464 7.2464 8.8646 8.8646 11.3282 11.3282 12.3648 12.3648 13.4385 13.4385 k = 0.3020-0.6889 0.0000 ( 2877 PWs) bands (ev): -4.9412 -4.9412 -4.7224 -4.7224 1.8691 1.8691 2.3916 2.3916 2.8980 2.8980 3.1306 3.1306 3.4649 3.4649 4.0175 4.0175 4.3470 4.3470 4.5539 4.5539 5.0180 5.0180 5.3969 5.3969 5.9599 5.9599 6.1566 6.1566 6.5219 6.5219 7.0238 7.0238 7.2464 7.2464 8.8646 8.8646 11.3282 11.3282 12.3648 12.3648 13.4385 13.4385 k = 0.2962-0.6756 0.0000 ( 2875 PWs) bands (ev): -4.9314 -4.9314 -4.7182 -4.7182 1.8366 1.8366 2.4317 2.4317 2.9030 2.9030 3.1233 3.1233 3.5064 3.5064 3.9880 3.9880 4.3551 4.3551 4.5317 4.5317 5.0013 5.0013 5.3911 5.3911 5.9608 5.9608 6.1486 6.1486 6.5385 6.5385 7.0167 7.0167 7.2304 7.2304 8.9562 8.9562 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 1.8083 1.8083 2.4726 2.4726 2.9071 2.9071 3.1166 3.1166 3.5446 3.5446 3.9574 3.9574 4.3633 4.3633 4.5096 4.5096 4.9851 4.9851 5.3867 5.3867 5.9607 5.9607 6.1383 6.1383 6.5517 6.5517 7.0149 7.0149 7.2196 7.2196 9.0476 9.0476 11.3450 11.3450 12.3039 12.3039 13.3586 13.3586 k = 0.2846-0.6491 0.0000 ( 2875 PWs) bands (ev): -4.9192 -4.9192 -4.7092 -4.7092 1.7846 1.7846 2.5139 2.5139 2.9099 2.9099 3.1108 3.1108 3.5783 3.5783 3.9269 3.9269 4.3700 4.3700 4.4891 4.4891 4.9700 4.9700 5.3838 5.3838 5.9593 5.9593 6.1274 6.1274 6.5610 6.5610 7.0182 7.0182 7.2137 7.2137 9.1379 9.1379 11.3633 11.3633 12.2774 12.2774 13.3210 13.3210 k = 0.2788-0.6359 0.0000 ( 2871 PWs) bands (ev): -4.9169 -4.9169 -4.7044 -4.7044 1.7660 1.7660 2.5550 2.5550 2.9109 2.9109 3.1067 3.1067 3.6058 3.6058 3.8977 3.8977 4.3723 4.3723 4.4728 4.4728 4.9561 4.9561 5.3825 5.3825 5.9561 5.9561 6.1176 6.1176 6.5667 6.5667 7.0262 7.0262 7.2119 7.2119 9.2263 9.2263 11.3882 11.3882 12.2535 12.2535 13.2839 13.2839 k = 0.2730-0.6226 0.0000 ( 2873 PWs) bands (ev): -4.9173 -4.9173 -4.6993 -4.6993 1.7527 1.7527 2.5953 2.5953 2.9094 2.9094 3.1047 3.1047 3.6247 3.6247 3.8722 3.8722 4.3664 4.3664 4.4645 4.4645 4.9439 4.9439 5.3830 5.3830 5.9511 5.9511 6.1102 6.1102 6.5694 6.5694 7.0379 7.0379 7.2135 7.2135 9.3121 9.3121 11.4199 11.4199 12.2324 12.2324 13.2452 13.2452 k = 0.2672-0.6094 0.0000 ( 2871 PWs) bands (ev): -4.9204 -4.9204 -4.6941 -4.6941 1.7448 1.7448 2.6341 2.6341 2.9049 2.9049 3.1059 3.1059 3.6324 3.6324 3.8528 3.8528 4.3517 4.3517 4.4649 4.4649 4.9335 4.9335 5.3851 5.3851 5.9444 5.9444 6.1058 6.1058 6.5701 6.5701 7.0522 7.0522 7.2178 7.2178 9.3944 9.3944 11.4583 11.4583 12.2140 12.2140 13.2006 13.2006 k = 0.2614-0.5961 0.0000 ( 2871 PWs) bands (ev): -4.9263 -4.9263 -4.6886 -4.6886 1.7424 1.7424 2.6704 2.6704 2.8967 2.8967 3.1109 3.1109 3.6275 3.6275 3.8410 3.8410 4.3318 4.3318 4.4705 4.4705 4.9254 4.9254 5.3889 5.3889 5.9368 5.9368 6.1046 6.1046 6.5700 6.5700 7.0681 7.0681 7.2244 7.2244 9.4725 9.4725 11.5033 11.5033 12.1985 12.1985 13.1457 13.1457 k = 0.2556-0.5829 0.0000 ( 2871 PWs) bands (ev): -4.9350 -4.9350 -4.6829 -4.6829 1.7456 1.7456 2.7034 2.7034 2.8844 2.8844 3.1205 3.1205 3.6115 3.6115 3.8352 3.8352 4.3106 4.3106 4.4782 4.4782 4.9194 4.9194 5.3940 5.3940 5.9294 5.9294 6.1062 6.1062 6.5701 6.5701 7.0842 7.0842 7.2327 7.2327 9.5458 9.5458 11.5547 11.5547 12.1859 12.1859 13.0807 13.0807 k = 0.2497-0.5697 0.0000 ( 2867 PWs) bands (ev): -4.9463 -4.9463 -4.6770 -4.6770 1.7543 1.7543 2.7320 2.7320 2.8680 2.8680 3.1349 3.1349 3.5882 3.5882 3.8316 3.8316 4.2910 4.2910 4.4860 4.4860 4.9158 4.9158 5.4001 5.4001 5.9232 5.9232 6.1101 6.1101 6.5710 6.5710 7.1000 7.1000 7.2425 7.2425 9.6135 9.6135 11.6121 11.6121 12.1762 12.1762 13.0103 13.0103 k = 0.2439-0.5564 0.0000 ( 2869 PWs) bands (ev): -4.9604 -4.9604 -4.6709 -4.6709 1.7684 1.7684 2.7551 2.7551 2.8479 2.8479 3.1538 3.1538 3.5617 3.5617 3.8261 3.8261 4.2752 4.2752 4.4930 4.4930 4.9144 4.9144 5.4067 5.4067 5.9192 5.9192 6.1158 6.1158 6.5733 6.5733 7.1148 7.1148 7.2536 7.2536 9.6750 9.6750 11.6748 11.6748 12.1699 12.1699 12.9391 12.9391 k = 0.2381-0.5432 0.0000 ( 2867 PWs) bands (ev): -4.9770 -4.9770 -4.6645 -4.6645 1.7876 1.7876 2.7711 2.7711 2.8255 2.8255 3.1761 3.1761 3.5356 3.5356 3.8163 3.8163 4.2646 4.2646 4.4987 4.4987 4.9151 4.9151 5.4134 5.4134 5.9182 5.9182 6.1229 6.1229 6.5772 6.5772 7.1285 7.1285 7.2654 7.2654 9.7298 9.7298 11.7417 11.7417 12.1672 12.1672 12.8702 12.8702 k = 0.2323-0.5299 0.0000 ( 2863 PWs) bands (ev): -4.9961 -4.9961 -4.6579 -4.6579 1.8118 1.8118 2.7720 2.7720 2.8089 2.8089 3.2001 3.2001 3.5127 3.5127 3.8011 3.8011 4.2599 4.2599 4.5031 4.5031 4.9175 4.9175 5.4196 5.4196 5.9205 5.9205 6.1311 6.1311 6.5826 6.5826 7.1415 7.1415 7.2777 7.2777 9.7772 9.7772 11.8106 11.8106 12.1697 12.1697 12.8057 12.8057 k = 0.2265-0.5167 0.0000 ( 2859 PWs) bands (ev): -5.0176 -5.0176 -4.6512 -4.6512 1.8404 1.8404 2.7487 2.7487 2.8078 2.8078 3.2228 3.2228 3.4959 3.4959 3.7810 3.7810 4.2610 4.2610 4.5064 4.5064 4.9214 4.9214 5.4249 5.4249 5.9264 5.9264 6.1402 6.1402 6.5895 6.5895 7.1540 7.1540 7.2903 7.2903 9.8169 9.8169 11.8774 11.8774 12.1800 12.1800 12.7471 12.7471 k = 0.2207-0.5034 0.0000 ( 2857 PWs) bands (ev): -5.0414 -5.0414 -4.6442 -4.6442 1.8732 1.8732 2.7143 2.7143 2.8097 2.8097 3.2407 3.2407 3.4883 3.4883 3.7573 3.7573 4.2672 4.2672 4.5090 4.5090 4.9265 4.9265 5.4291 5.4291 5.9357 5.9357 6.1502 6.1502 6.5974 6.5974 7.1666 7.1666 7.3029 7.3029 9.8486 9.8486 11.9348 11.9348 12.2037 12.2037 12.6960 12.6960 k = 0.2149-0.4902 0.0000 ( 2857 PWs) bands (ev): -5.0672 -5.0672 -4.6371 -4.6371 1.9094 1.9094 2.6752 2.6752 2.8092 2.8092 3.2506 3.2506 3.4919 3.4919 3.7322 3.7322 4.2775 4.2775 4.5111 4.5111 4.9325 4.9325 5.4320 5.4320 5.9479 5.9479 6.1610 6.1610 6.6061 6.6061 7.1793 7.1793 7.3157 7.3157 9.8720 9.8720 11.9740 11.9740 12.2475 12.2475 12.6543 12.6543 k = 0.2091-0.4769 0.0000 ( 2857 PWs) bands (ev): -5.0949 -5.0949 -4.6298 -4.6298 1.9483 1.9483 2.6327 2.6327 2.8060 2.8060 3.2516 3.2516 3.5057 3.5057 3.7083 3.7083 4.2908 4.2908 4.5134 4.5134 4.9392 4.9392 5.4338 5.4338 5.9625 5.9625 6.1727 6.1727 6.6150 6.6150 7.1922 7.1922 7.3294 7.3294 9.8872 9.8872 11.9912 11.9912 12.3116 12.3116 12.6242 12.6242 k = 0.2033-0.4637 0.0000 ( 2853 PWs) bands (ev): -5.1244 -5.1244 -4.6224 -4.6224 1.9890 1.9890 2.5878 2.5878 2.8007 2.8007 3.2451 3.2451 3.5251 3.5251 3.6895 3.6895 4.3060 4.3060 4.5163 4.5163 4.9464 4.9464 5.4346 5.4346 5.9786 5.9786 6.1853 6.1853 6.6241 6.6241 7.2043 7.2043 7.3450 7.3450 9.8942 9.8942 11.9903 11.9903 12.3865 12.3865 12.6089 12.6089 k = 0.1975-0.4504 0.0000 ( 2849 PWs) bands (ev): -5.1554 -5.1554 -4.6148 -4.6148 2.0300 2.0300 2.5412 2.5412 2.7942 2.7942 3.2331 3.2331 3.5430 3.5430 3.6813 3.6813 4.3222 4.3222 4.5205 4.5205 4.9541 4.9541 5.4348 5.4348 5.9953 5.9953 6.1987 6.1987 6.6333 6.6333 7.2145 7.2145 7.3641 7.3641 9.8932 9.8932 11.9765 11.9765 12.4557 12.4557 12.6144 12.6144 k = 0.1917-0.4372 0.0000 ( 2849 PWs) bands (ev): -5.1878 -5.1878 -4.6071 -4.6071 2.0697 2.0697 2.4937 2.4937 2.7876 2.7876 3.2172 3.2172 3.5525 3.5525 3.6891 3.6891 4.3385 4.3385 4.5265 4.5265 4.9621 4.9621 5.4346 5.4346 6.0119 6.0119 6.2127 6.2127 6.6430 6.6430 7.2215 7.2215 7.3879 7.3879 9.8847 9.8847 11.9536 11.9536 12.5010 12.5010 12.6418 12.6418 k = 0.1859-0.4239 0.0000 ( 2851 PWs) bands (ev): -5.2213 -5.2213 -4.5993 -4.5993 2.1054 2.1054 2.4467 2.4467 2.7827 2.7827 3.1982 3.1982 3.5537 3.5537 3.7119 3.7119 4.3540 4.3540 4.5350 4.5350 4.9705 4.9705 5.4344 5.4344 6.0275 6.0275 6.2272 6.2272 6.6536 6.6536 7.2245 7.2245 7.4170 7.4170 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): -5.2558 -5.2558 -4.5914 -4.5914 2.1337 2.1337 2.4022 2.4022 2.7811 2.7811 3.1766 3.1766 3.5523 3.5523 3.7435 3.7435 4.3681 4.3681 4.5464 4.5464 4.9792 4.9792 5.4345 5.4345 6.0417 6.0417 6.2415 6.2415 6.6660 6.6660 7.2236 7.2236 7.4514 7.4514 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 2.1493 2.1493 2.3635 2.3635 2.7846 2.7846 3.1530 3.1530 3.5525 3.5525 3.7790 3.7790 4.3804 4.3804 4.5610 4.5610 4.9884 4.9884 5.4353 5.4353 6.0540 6.0540 6.2550 6.2550 6.6808 6.6808 7.2195 7.2195 7.4900 7.4900 9.8190 9.8190 11.8516 11.8516 12.5048 12.5048 12.6656 12.6656 k = 0.1684-0.3842 0.0000 ( 2839 PWs) bands (ev): -5.3271 -5.3271 -4.5755 -4.5755 2.1467 2.1467 2.3349 2.3349 2.7947 2.7947 3.1282 3.1282 3.5561 3.5561 3.8158 3.8158 4.3910 4.3910 4.5786 4.5786 4.9982 4.9982 5.4371 5.4371 6.0642 6.0642 6.2673 6.2673 6.6983 6.6983 7.2132 7.2132 7.5319 7.5319 9.7861 9.7861 11.8117 11.8117 12.4603 12.4603 12.6883 12.6883 k = 0.1626-0.3709 0.0000 ( 2845 PWs) bands (ev): -5.3634 -5.3634 -4.5674 -4.5674 2.1241 2.1241 2.3168 2.3168 2.8118 2.8118 3.1035 3.1035 3.5637 3.5637 3.8526 3.8526 4.4001 4.4001 4.5988 4.5988 5.0087 5.0087 5.4401 5.4401 6.0722 6.0722 6.2779 6.2779 6.7183 6.7183 7.2059 7.2059 7.5759 7.5759 9.7490 9.7490 11.7704 11.7704 12.4049 12.4049 12.7247 12.7247 k = 0.1568-0.3577 0.0000 ( 2847 PWs) bands (ev): -5.4000 -5.4000 -4.5594 -4.5594 2.0869 2.0869 2.3042 2.3042 2.8346 2.8346 3.0806 3.0806 3.5753 3.5753 3.8885 3.8885 4.4083 4.4083 4.6208 4.6208 5.0202 5.0202 5.4448 5.4448 6.0779 6.0779 6.2869 6.2869 6.7397 6.7397 7.1994 7.1994 7.6211 7.6211 9.7086 9.7086 11.7285 11.7285 12.3455 12.3455 12.7699 12.7699 k = 0.1510-0.3444 0.0000 ( 2847 PWs) bands (ev): -5.4366 -5.4366 -4.5514 -4.5514 2.0416 2.0416 2.2916 2.2916 2.8592 2.8592 3.0625 3.0625 3.5905 3.5905 3.9233 3.9233 4.4161 4.4161 4.6439 4.6439 5.0329 5.0329 5.4514 5.4514 6.0814 6.0814 6.2944 6.2944 6.7606 6.7606 7.1957 7.1957 7.6665 7.6665 9.6659 9.6659 11.6863 11.6863 12.2851 12.2851 12.8216 12.8216 k = 0.1452-0.3312 0.0000 ( 2845 PWs) bands (ev): -5.4732 -5.4732 -4.5435 -4.5435 1.9924 1.9924 2.2766 2.2766 2.8791 2.8791 3.0543 3.0543 3.6090 3.6090 3.9566 3.9566 4.4240 4.4240 4.6676 4.6676 5.0469 5.0469 5.4603 5.4603 6.0828 6.0828 6.3009 6.3009 6.7784 6.7784 7.1973 7.1973 7.7114 7.7114 9.6220 9.6220 11.6441 11.6441 12.2248 12.2248 12.8786 12.8786 k = 0.1394-0.3179 0.0000 ( 2845 PWs) bands (ev): -5.5095 -5.5095 -4.5356 -4.5356 1.9415 1.9415 2.2587 2.2587 2.8865 2.8865 3.0620 3.0620 3.6302 3.6302 3.9882 3.9882 4.4325 4.4325 4.6911 4.6911 5.0625 5.0625 5.4720 5.4720 6.0823 6.0823 6.3069 6.3069 6.7899 6.7899 7.2067 7.2067 7.7550 7.7550 9.5779 9.5779 11.6020 11.6020 12.1652 12.1652 12.9400 12.9400 k = 0.1336-0.3047 0.0000 ( 2843 PWs) bands (ev): -5.5453 -5.5453 -4.5278 -4.5278 1.8901 1.8901 2.2386 2.2386 2.8798 2.8798 3.0857 3.0857 3.6539 3.6539 4.0182 4.0182 4.4419 4.4419 4.7142 4.7142 5.0797 5.0797 5.4868 5.4868 6.0800 6.0800 6.3128 6.3128 6.7928 6.7928 7.2255 7.2255 7.7966 7.7966 9.5347 9.5347 11.5602 11.5602 12.1064 12.1064 13.0050 13.0050 k = 0.1278-0.2915 0.0000 ( 2845 PWs) bands (ev): -5.5807 -5.5807 -4.5201 -4.5201 1.8389 1.8389 2.2167 2.2167 2.8637 2.8637 3.1189 3.1189 3.6794 3.6794 4.0463 4.0463 4.4525 4.4525 4.7365 4.7365 5.0987 5.0987 5.5054 5.5054 6.0764 6.0764 6.3189 6.3189 6.7863 6.7863 7.2538 7.2538 7.8356 7.8356 9.4936 9.4936 11.5188 11.5188 12.0485 12.0485 13.0728 13.0728 k = 0.1220-0.2782 0.0000 ( 2847 PWs) bands (ev): -5.6153 -5.6153 -4.5126 -4.5126 1.7884 1.7884 2.1939 2.1939 2.8433 2.8433 3.1558 3.1558 3.7063 3.7063 4.0724 4.0724 4.4645 4.4645 4.7580 4.7580 5.1192 5.1192 5.5283 5.5283 6.0718 6.0718 6.3253 6.3253 6.7711 6.7711 7.2899 7.2899 7.8716 7.8716 9.4560 9.4560 11.4778 11.4778 11.9914 11.9914 13.1428 13.1428 k = 0.1162-0.2650 0.0000 ( 2839 PWs) bands (ev): -5.6491 -5.6491 -4.5052 -4.5052 1.7390 1.7390 2.1705 2.1705 2.8210 2.8210 3.1929 3.1929 3.7340 3.7340 4.0965 4.0965 4.4779 4.4779 4.7786 4.7786 5.1409 5.1409 5.5563 5.5563 6.0665 6.0665 6.3321 6.3321 6.7487 6.7487 7.3313 7.3313 7.9040 7.9040 9.4230 9.4230 11.4372 11.4372 11.9351 11.9351 13.2139 13.2139 k = 0.1104-0.2517 0.0000 ( 2837 PWs) bands (ev): -5.6820 -5.6820 -4.4980 -4.4980 1.6909 1.6909 2.1471 2.1471 2.7982 2.7982 3.2285 3.2285 3.7618 3.7618 4.1184 4.1184 4.4926 4.4926 4.7985 4.7985 5.1636 5.1636 5.5899 5.5899 6.0610 6.0610 6.3392 6.3392 6.7208 6.7208 7.3753 7.3753 7.9324 7.9324 9.3962 9.3962 11.3970 11.3970 11.8795 11.8795 13.2853 13.2853 k = 0.1045-0.2385 0.0000 ( 2843 PWs) bands (ev): -5.7138 -5.7138 -4.4910 -4.4910 1.6444 1.6444 2.1240 2.1240 2.7757 2.7757 3.2616 3.2616 3.7891 3.7891 4.1382 4.1382 4.5086 4.5086 4.8178 4.8178 5.1866 5.1866 5.6298 5.6298 6.0555 6.0555 6.3464 6.3464 6.6890 6.6890 7.4194 7.4194 7.9565 7.9565 9.3768 9.3768 11.3574 11.3574 11.8246 11.8246 13.3558 13.3558 k = 0.0987-0.2252 0.0000 ( 2845 PWs) bands (ev): -5.7445 -5.7445 -4.4843 -4.4843 1.5996 1.5996 2.1015 2.1015 2.7537 2.7537 3.2918 3.2918 3.8155 3.8155 4.1559 4.1559 4.5254 4.5254 4.8367 4.8367 5.2097 5.2097 5.6765 5.6765 6.0504 6.0504 6.3537 6.3537 6.6545 6.6545 7.4613 7.4613 7.9758 7.9758 9.3663 9.3663 11.3183 11.3183 11.7702 11.7702 13.4244 13.4244 k = 0.0929-0.2120 0.0000 ( 2841 PWs) bands (ev): -5.7739 -5.7739 -4.4778 -4.4778 1.5567 1.5567 2.0797 2.0797 2.7326 2.7326 3.3190 3.3190 3.8405 3.8405 4.1715 4.1715 4.5427 4.5427 4.8551 4.8551 5.2325 5.2325 5.7302 5.7302 6.0458 6.0458 6.3606 6.3606 6.6184 6.6184 7.4991 7.4991 7.9901 7.9901 9.3659 9.3659 11.2799 11.2799 11.7163 11.7163 13.4896 13.4896 k = 0.0871-0.1987 0.0000 ( 2837 PWs) bands (ev): -5.8019 -5.8019 -4.4715 -4.4715 1.5159 1.5159 2.0589 2.0589 2.7125 2.7125 3.3433 3.3433 3.8638 3.8638 4.1851 4.1851 4.5604 4.5604 4.8730 4.8730 5.2547 5.2547 5.7909 5.7909 6.0420 6.0420 6.3667 6.3667 6.5820 6.5820 7.5315 7.5315 7.9990 7.9990 9.3766 9.3766 11.2422 11.2422 11.6627 11.6627 13.5503 13.5503 k = 0.0813-0.1855 0.0000 ( 2839 PWs) bands (ev): -5.8285 -5.8285 -4.4656 -4.4656 1.4772 1.4772 2.0392 2.0392 2.6934 2.6934 3.3648 3.3648 3.8851 3.8851 4.1970 4.1970 4.5780 4.5780 4.8903 4.8903 5.2762 5.2762 5.8579 5.8579 6.0394 6.0394 6.3708 6.3708 6.5469 6.5469 7.5574 7.5574 8.0022 8.0022 9.3989 9.3989 11.2054 11.2054 11.6092 11.6092 13.6052 13.6052 k = 0.0755-0.1722 0.0000 ( 2839 PWs) bands (ev): -5.8536 -5.8536 -4.4600 -4.4600 1.4408 1.4408 2.0206 2.0206 2.6755 2.6755 3.3837 3.3837 3.9043 3.9043 4.2072 4.2072 4.5954 4.5954 4.9069 4.9069 5.2970 5.2970 5.9298 5.9298 6.0386 6.0386 6.3711 6.3711 6.5157 6.5157 7.5763 7.5763 7.9996 7.9996 9.4331 9.4331 11.1696 11.1696 11.5558 11.5558 13.6533 13.6533 k = 0.0697-0.1590 0.0000 ( 2837 PWs) bands (ev): -5.8772 -5.8772 -4.4548 -4.4548 1.4067 1.4067 2.0032 2.0032 2.6587 2.6587 3.4002 3.4002 3.9214 3.9214 4.2160 4.2160 4.6126 4.6126 4.9225 4.9225 5.3171 5.3171 5.9994 5.9994 6.0458 6.0458 6.3645 6.3645 6.4924 6.4924 7.5883 7.5883 7.9908 7.9908 9.4787 9.4787 11.1350 11.1350 11.5022 11.5022 13.6939 13.6939 k = 0.0639-0.1457 0.0000 ( 2841 PWs) bands (ev): -5.8990 -5.8990 -4.4498 -4.4498 1.3751 1.3751 1.9872 1.9872 2.6432 2.6432 3.4145 3.4145 3.9365 3.9365 4.2235 4.2235 4.6293 4.6293 4.9370 4.9370 5.3365 5.3365 6.0255 6.0255 6.1005 6.1005 6.3482 6.3482 6.4808 6.4808 7.5938 7.5938 7.9759 7.9759 9.5348 9.5348 11.1019 11.1019 11.4483 11.4483 13.7265 13.7265 k = 0.0581-0.1325 0.0000 ( 2841 PWs) bands (ev): -5.9192 -5.9192 -4.4453 -4.4453 1.3460 1.3460 1.9725 1.9725 2.6290 2.6290 3.4268 3.4268 3.9496 3.9496 4.2299 4.2299 4.6455 4.6455 4.9503 4.9503 5.3552 5.3552 6.0287 6.0287 6.1782 6.1782 6.3249 6.3249 6.4814 6.4814 7.5937 7.5937 7.9547 7.9547 9.6003 9.6003 11.0703 11.0703 11.3938 11.3938 13.7512 13.7512 k = 0.0523-0.1192 0.0000 ( 2849 PWs) bands (ev): -5.9376 -5.9376 -4.4411 -4.4411 1.3195 1.3195 1.9591 1.9591 2.6161 2.6161 3.4374 3.4374 3.9608 3.9608 4.2353 4.2353 4.6611 4.6611 4.9623 4.9623 5.3731 5.3731 6.0303 6.0303 6.2429 6.2429 6.3095 6.3095 6.4933 6.4933 7.5889 7.5889 7.9274 7.9274 9.6736 9.6736 11.0407 11.0407 11.3386 11.3386 13.7686 13.7686 k = 0.0465-0.1060 0.0000 ( 2851 PWs) bands (ev): -5.9542 -5.9542 -4.4374 -4.4374 1.2956 1.2956 1.9471 1.9471 2.6045 2.6045 3.4465 3.4465 3.9704 3.9704 4.2398 4.2398 4.6759 4.6759 4.9730 4.9730 5.3903 5.3903 6.0319 6.0319 6.2425 6.2425 6.3480 6.3480 6.5201 6.5201 7.5805 7.5805 7.8943 7.8943 9.7528 9.7528 11.0133 11.0133 11.2826 11.2826 13.7797 13.7797 k = 0.0407-0.0927 0.0000 ( 2851 PWs) bands (ev): -5.9690 -5.9690 -4.4340 -4.4340 1.2744 1.2744 1.9365 1.9365 2.5942 2.5942 3.4540 3.4540 3.9785 3.9785 4.2435 4.2435 4.6898 4.6898 4.9823 4.9823 5.4066 5.4066 6.0338 6.0338 6.2145 6.2145 6.3941 6.3941 6.5692 6.5692 7.5695 7.5695 7.8560 7.8560 9.8359 9.8359 10.9883 10.9883 11.2257 11.2257 13.7855 13.7855 k = 0.0348-0.0795 0.0000 ( 2851 PWs) bands (ev): -5.9818 -5.9818 -4.4311 -4.4311 1.2560 1.2560 1.9274 1.9274 2.5852 2.5852 3.4603 3.4603 3.9851 3.9851 4.2465 4.2465 4.7025 4.7025 4.9902 4.9902 5.4217 5.4217 6.0360 6.0360 6.1847 6.1847 6.4222 6.4222 6.6393 6.6393 7.5567 7.5567 7.8134 7.8134 9.9210 9.9210 10.9661 10.9661 11.1683 11.1683 13.7874 13.7874 k = 0.0290-0.0662 0.0000 ( 2857 PWs) bands (ev): -5.9927 -5.9927 -4.4286 -4.4286 1.2403 1.2403 1.9196 1.9196 2.5776 2.5776 3.4654 3.4654 3.9904 3.9904 4.2489 4.2489 4.7137 4.7137 4.9969 4.9969 5.4355 5.4355 6.0386 6.0386 6.1564 6.1564 6.4385 6.4385 6.7194 6.7194 7.5426 7.5426 7.7680 7.7680 10.0053 10.0053 10.9468 10.9468 11.1108 11.1108 13.7866 13.7866 k = 0.0232-0.0530 0.0000 ( 2859 PWs) bands (ev): -6.0017 -6.0017 -4.4266 -4.4266 1.2275 1.2275 1.9132 1.9132 2.5714 2.5714 3.4694 3.4694 3.9946 3.9946 4.2508 4.2508 4.7234 4.7234 5.0023 5.0023 5.4476 5.4476 6.0415 6.0415 6.1309 6.1309 6.4489 6.4489 6.8006 6.8006 7.5272 7.5272 7.7223 7.7223 10.0861 10.0861 10.9307 10.9307 11.0546 11.0546 13.7844 13.7844 k = 0.0174-0.0397 0.0000 ( 2859 PWs) bands (ev): -6.0087 -6.0087 -4.4250 -4.4250 1.2175 1.2175 1.9083 1.9083 2.5666 2.5666 3.4725 3.4725 3.9978 3.9978 4.2522 4.2522 4.7311 4.7311 5.0065 5.0065 5.4577 5.4577 6.0449 6.0449 6.1090 6.1090 6.4558 6.4558 6.8766 6.8766 7.5102 7.5102 7.6801 7.6801 10.1595 10.1595 10.9179 10.9179 11.0021 11.0021 13.7816 13.7816 k = 0.0116-0.0265 0.0000 ( 2857 PWs) bands (ev): -6.0137 -6.0137 -4.4238 -4.4238 1.2103 1.2103 1.9048 1.9048 2.5631 2.5631 3.4746 3.4746 4.0000 4.0000 4.2532 4.2532 4.7368 4.7368 5.0094 5.0094 5.4652 5.4652 6.0490 6.0490 6.0911 6.0911 6.4604 6.4604 6.9410 6.9410 7.4920 7.4920 7.6462 7.6462 10.2201 10.2201 10.9087 10.9087 10.9572 10.9572 13.7791 13.7791 k = 0.0058-0.0132 0.0000 ( 2857 PWs) bands (ev): -6.0167 -6.0167 -4.4231 -4.4231 1.2060 1.2060 1.9026 1.9026 2.5610 2.5610 3.4759 3.4759 4.0013 4.0013 4.2537 4.2537 4.7403 4.7403 5.0112 5.0112 5.4699 5.4699 6.0537 6.0537 6.0778 6.0778 6.4630 6.4630 6.9860 6.9860 7.4759 7.4759 7.6250 7.6250 10.2613 10.2613 10.9031 10.9031 10.9259 10.9259 13.7774 13.7774 k = 0.0000 0.0000 0.0000 ( 2857 PWs) bands (ev): -6.0177 -6.0177 -4.4229 -4.4229 1.2045 1.2045 1.9019 1.9019 2.5603 2.5603 3.4763 3.4763 4.0017 4.0017 4.2539 4.2539 4.7415 4.7415 5.0118 5.0118 5.4715 5.4715 6.0570 6.0570 6.0717 6.0717 6.4639 6.4639 7.0024 7.0024 7.4691 7.4691 7.6178 7.6178 10.2760 10.2760 10.9013 10.9013 10.9145 10.9145 13.7768 13.7768 k = 0.0000 0.0000 0.0000 ( 2857 PWs) bands (ev): -6.0177 -6.0177 -4.4229 -4.4229 1.2045 1.2045 1.9019 1.9019 2.5603 2.5603 3.4763 3.4763 4.0017 4.0017 4.2539 4.2539 4.7415 4.7415 5.0118 5.0118 5.4715 5.4715 6.0570 6.0570 6.0717 6.0717 6.4639 6.4639 7.0024 7.0024 7.4691 7.4691 7.6178 7.6178 10.2760 10.2760 10.9013 10.9013 10.9145 10.9145 13.7768 13.7768 k = 0.0104-0.0096-0.0016 ( 2857 PWs) bands (ev): -6.0168 -6.0168 -4.4232 -4.4232 1.2059 1.2059 1.9025 1.9025 2.5610 2.5610 3.4760 3.4760 4.0014 4.0014 4.2537 4.2537 4.7405 4.7405 5.0111 5.0111 5.4702 5.4702 6.0541 6.0541 6.0765 6.0765 6.4631 6.4631 6.9889 6.9889 7.4673 7.4673 7.6312 7.6312 10.2641 10.2641 10.8813 10.8813 10.9463 10.9463 13.7755 13.7755 k = 0.0208-0.0192-0.0033 ( 2853 PWs) bands (ev): -6.0141 -6.0141 -4.4239 -4.4239 1.2098 1.2098 1.9044 1.9044 2.5629 2.5629 3.4749 3.4749 4.0005 4.0005 4.2530 4.2530 4.7376 4.7376 5.0090 5.0090 5.4663 5.4663 6.0491 6.0491 6.0869 6.0869 6.4605 6.4605 6.9512 6.9512 7.4642 7.4642 7.6662 7.6662 10.2304 10.2304 10.8661 10.8661 10.9951 10.9951 13.7719 13.7719 k = 0.0312-0.0288-0.0049 ( 2855 PWs) bands (ev): -6.0096 -6.0096 -4.4252 -4.4252 1.2164 1.2164 1.9074 1.9074 2.5661 2.5661 3.4731 3.4731 3.9989 3.9989 4.2519 4.2519 4.7328 4.7328 5.0057 5.0057 5.4600 5.4600 6.0440 6.0440 6.1006 6.1006 6.4562 6.4562 6.8960 6.8960 7.4628 7.4628 7.7132 7.7132 10.1805 10.1805 10.8585 10.8585 11.0531 11.0531 13.7660 13.7660 k = 0.0417-0.0384-0.0065 ( 2858 PWs) bands (ev): -6.0032 -6.0032 -4.4270 -4.4270 1.2255 1.2255 1.9116 1.9116 2.5706 2.5706 3.4706 3.4706 3.9966 3.9966 4.2503 4.2503 4.7262 4.7262 5.0011 5.0011 5.4516 5.4516 6.0388 6.0388 6.1169 6.1169 6.4498 6.4498 6.8301 6.8301 7.4636 7.4636 7.7650 7.7650 10.1199 10.1199 10.8565 10.8565 11.1175 11.1175 13.7583 13.7583 k = 0.0521-0.0480-0.0082 ( 2857 PWs) bands (ev): -5.9951 -5.9951 -4.4293 -4.4293 1.2372 1.2372 1.9170 1.9170 2.5764 2.5764 3.4674 3.4674 3.9935 3.9935 4.2483 4.2483 4.7179 4.7179 4.9952 4.9952 5.4413 5.4413 6.0330 6.0330 6.1353 6.1353 6.4410 6.4410 6.7594 6.7594 7.4662 7.4662 7.8164 7.8164 10.0538 10.0538 10.8590 10.8590 11.1858 11.1858 13.7490 13.7490 k = 0.0625-0.0576-0.0098 ( 2854 PWs) bands (ev): -5.9852 -5.9852 -4.4321 -4.4321 1.2514 1.2514 1.9237 1.9237 2.5834 2.5834 3.4632 3.4632 3.9895 3.9895 4.2456 4.2456 4.7079 4.7079 4.9883 4.9883 5.4294 5.4294 6.0263 6.0263 6.1549 6.1549 6.4287 6.4287 6.6893 6.6893 7.4700 7.4700 7.8640 7.8640 9.9858 9.9858 10.8653 10.8653 11.2562 11.2562 13.7380 13.7380 k = 0.0729-0.0672-0.0114 ( 2851 PWs) bands (ev): -5.9736 -5.9736 -4.4353 -4.4353 1.2681 1.2681 1.9314 1.9314 2.5916 2.5916 3.4582 3.4582 3.9846 3.9846 4.2425 4.2425 4.6966 4.6966 4.9803 4.9803 5.4163 5.4163 6.0178 6.0178 6.1743 6.1743 6.4116 6.4116 6.6252 6.6252 7.4746 7.4746 7.9052 7.9052 9.9189 9.9189 10.8753 10.8753 11.3275 11.3275 13.7253 13.7253 k = 0.0833-0.0768-0.0131 ( 2853 PWs) bands (ev): -5.9602 -5.9602 -4.4390 -4.4390 1.2872 1.2872 1.9404 1.9404 2.6011 2.6011 3.4523 3.4523 3.9786 3.9786 4.2387 4.2387 4.6839 4.6839 4.9713 4.9713 5.4020 5.4020 6.0068 6.0068 6.1912 6.1912 6.3886 6.3886 6.5729 6.5729 7.4794 7.4794 7.9377 7.9377 9.8557 9.8557 10.8889 10.8889 11.3988 11.3988 13.7109 13.7109 k = 0.0938-0.0864-0.0147 ( 2847 PWs) bands (ev): -5.9452 -5.9452 -4.4432 -4.4432 1.3087 1.3087 1.9505 1.9505 2.6117 2.6117 3.4453 3.4453 3.9713 3.9713 4.2343 4.2343 4.6701 4.6701 4.9614 4.9614 5.3868 5.3868 5.9916 5.9916 6.2011 6.2011 6.3630 6.3630 6.5362 6.5362 7.4840 7.4840 7.9600 7.9600 9.7981 9.7981 10.9063 10.9063 11.4695 11.4695 13.6946 13.6946 k = 0.1042-0.0960-0.0163 ( 2848 PWs) bands (ev): -5.9285 -5.9285 -4.4477 -4.4477 1.3324 1.3324 1.9617 1.9617 2.6236 2.6236 3.4372 3.4372 3.9625 3.9625 4.2293 4.2293 4.6554 4.6554 4.9507 4.9507 5.3708 5.3708 5.9703 5.9703 6.1980 6.1980 6.3446 6.3446 6.5141 6.5141 7.4879 7.4879 7.9710 7.9710 9.7477 9.7477 10.9274 10.9274 11.5393 11.5393 13.6765 13.6765 k = 0.1146-0.1056-0.0180 ( 2844 PWs) bands (ev): -5.9101 -5.9101 -4.4526 -4.4526 1.3582 1.3582 1.9741 1.9741 2.6365 2.6365 3.4279 3.4279 3.9521 3.9521 4.2234 4.2234 4.6399 4.6399 4.9393 4.9393 5.3539 5.3539 5.9409 5.9409 6.1816 6.1816 6.3400 6.3400 6.5035 6.5035 7.4908 7.4908 7.9699 7.9699 9.7055 9.7055 10.9524 10.9524 11.6077 11.6077 13.6565 13.6565 k = 0.1250-0.1152-0.0196 ( 2840 PWs) bands (ev): -5.8903 -5.8903 -4.4579 -4.4579 1.3862 1.3862 1.9875 1.9875 2.6506 2.6506 3.4172 3.4172 3.9398 3.9398 4.2168 4.2168 4.6239 4.6239 4.9272 4.9272 5.3364 5.3364 5.9026 5.9026 6.1609 6.1609 6.3438 6.3438 6.5019 6.5019 7.4922 7.4922 7.9568 7.9568 9.6721 9.6721 10.9811 10.9811 11.6743 11.6743 13.6348 13.6348 k = 0.1354-0.1248-0.0212 ( 2837 PWs) bands (ev): -5.8688 -5.8688 -4.4636 -4.4636 1.4162 1.4162 2.0020 2.0020 2.6658 2.6658 3.4051 3.4051 3.9254 3.9254 4.2094 4.2094 4.6074 4.6074 4.9147 4.9147 5.3181 5.3181 5.8569 5.8569 6.1432 6.1432 6.3489 6.3489 6.5083 6.5083 7.4918 7.4918 7.9324 7.9324 9.6474 9.6474 11.0132 11.0132 11.7389 11.7389 13.6118 13.6118 k = 0.1458-0.1343-0.0229 ( 2838 PWs) bands (ev): -5.8459 -5.8459 -4.4695 -4.4695 1.4480 1.4480 2.0175 2.0175 2.6819 2.6819 3.3913 3.3913 3.9086 3.9086 4.2012 4.2012 4.5907 4.5907 4.9018 4.9018 5.2992 5.2992 5.8070 5.8070 6.1304 6.1304 6.3517 6.3517 6.5214 6.5214 7.4890 7.4890 7.8979 7.8979 9.6309 9.6309 11.0485 11.0485 11.8009 11.8009 13.5879 13.5879 k = 0.1562-0.1439-0.0245 ( 2839 PWs) bands (ev): -5.8217 -5.8217 -4.4758 -4.4758 1.4815 1.4815 2.0339 2.0339 2.6990 2.6990 3.3758 3.3758 3.8893 3.8893 4.1921 4.1921 4.5739 4.5739 4.8887 4.8887 5.2798 5.2798 5.7561 5.7561 6.1219 6.1219 6.3519 6.3519 6.5397 6.5397 7.4836 7.4836 7.8552 7.8552 9.6217 9.6217 11.0863 11.0863 11.8598 11.8598 13.5639 13.5639 k = 0.1667-0.1535-0.0261 ( 2842 PWs) bands (ev): -5.7960 -5.7960 -4.4823 -4.4823 1.5167 1.5167 2.0513 2.0513 2.7171 2.7171 3.3583 3.3583 3.8673 3.8673 4.1821 4.1821 4.5573 4.5573 4.8756 4.8756 5.2600 5.2600 5.7066 5.7066 6.1164 6.1164 6.3500 6.3500 6.5610 6.5610 7.4747 7.4747 7.8066 7.8066 9.6185 9.6185 11.1262 11.1262 11.9148 11.9148 13.5407 13.5407 k = 0.1771-0.1631-0.0278 ( 2836 PWs) bands (ev): -5.7691 -5.7691 -4.4890 -4.4890 1.5534 1.5534 2.0695 2.0695 2.7359 2.7359 3.3387 3.3387 3.8425 3.8425 4.1714 4.1714 4.5411 4.5411 4.8625 4.8625 5.2401 5.2401 5.6601 5.6601 6.1131 6.1131 6.3471 6.3471 6.5838 6.5838 7.4619 7.4619 7.7548 7.7548 9.6203 9.6203 11.1673 11.1673 11.9652 11.9652 13.5194 13.5194 k = 0.1875-0.1727-0.0294 ( 2838 PWs) bands (ev): -5.7410 -5.7410 -4.4960 -4.4960 1.5914 1.5914 2.0885 2.0885 2.7554 2.7554 3.3169 3.3169 3.8150 3.8150 4.1601 4.1601 4.5254 4.5254 4.8496 4.8496 5.2204 5.2204 5.6173 5.6173 6.1110 6.1110 6.3438 6.3438 6.6067 6.6067 7.4440 7.4440 7.7026 7.7026 9.6257 9.6257 11.2089 11.2089 12.0101 12.0101 13.5012 13.5012 k = 0.1979-0.1823-0.0310 ( 2841 PWs) bands (ev): -5.7117 -5.7117 -4.5031 -4.5031 1.6305 1.6305 2.1082 2.1082 2.7755 2.7755 3.2927 3.2927 3.7852 3.7852 4.1481 4.1481 4.5105 4.5105 4.8368 4.8368 5.2012 5.2012 5.5785 5.5785 6.1095 6.1095 6.3409 6.3409 6.6286 6.6286 7.4200 7.4200 7.6530 7.6530 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): -5.6814 -5.6814 -4.5103 -4.5103 1.6707 1.6707 2.1283 2.1283 2.7959 2.7959 3.2660 3.2660 3.7533 3.7533 4.1357 4.1357 4.4965 4.4965 4.8242 4.8242 5.1828 5.1828 5.5436 5.5436 6.1080 6.1080 6.3389 6.3389 6.6487 6.6487 7.3896 7.3896 7.6086 7.6086 9.6434 9.6434 11.2901 11.2901 12.0785 12.0785 13.4794 13.4794 k = 0.2188-0.2015-0.0343 ( 2839 PWs) bands (ev): -5.6502 -5.6502 -4.5177 -4.5177 1.7118 1.7118 2.1487 2.1487 2.8165 2.8165 3.2369 3.2369 3.7202 3.7202 4.1230 4.1230 4.4834 4.4834 4.8116 4.8116 5.1658 5.1658 5.5125 5.5125 6.1058 6.1058 6.3382 6.3382 6.6661 6.6661 7.3534 7.3534 7.5706 7.5706 9.6537 9.6537 11.3280 11.3280 12.1002 12.1002 13.4777 13.4777 k = 0.2292-0.2111-0.0359 ( 2840 PWs) bands (ev): -5.6181 -5.6181 -4.5252 -4.5252 1.7535 1.7535 2.1692 2.1692 2.8368 2.8368 3.2058 3.2058 3.6865 3.6865 4.1100 4.1100 4.4712 4.4712 4.7988 4.7988 5.1503 5.1503 5.4846 5.4846 6.1023 6.1023 6.3394 6.3394 6.6800 6.6800 7.3140 7.3140 7.5385 7.5385 9.6639 9.6639 11.3628 11.3628 12.1124 12.1124 13.4824 13.4824 k = 0.2396-0.2207-0.0376 ( 2839 PWs) bands (ev): -5.5853 -5.5853 -4.5327 -4.5327 1.7957 1.7957 2.1893 2.1893 2.8563 2.8563 3.1733 3.1733 3.6531 3.6531 4.0969 4.0969 4.4599 4.4599 4.7858 4.7858 5.1366 5.1366 5.4598 5.4598 6.0969 6.0969 6.3426 6.3426 6.6896 6.6896 7.2747 7.2747 7.5109 7.5109 9.6733 9.6733 11.3940 11.3940 12.1151 12.1151 13.4925 13.4925 k = 0.2500-0.2303-0.0392 ( 2842 PWs) bands (ev): -5.5518 -5.5518 -4.5403 -4.5403 1.8383 1.8383 2.2088 2.2088 2.8739 2.8739 3.1407 3.1407 3.6206 3.6206 4.0835 4.0835 4.4493 4.4493 4.7722 4.7722 5.1248 5.1248 5.4375 5.4375 6.0889 6.0889 6.3481 6.3481 6.6944 6.6944 7.2388 7.2388 7.4863 7.4863 9.6812 9.6812 11.4208 11.4208 12.1084 12.1084 13.5049 13.5049 k = 0.2604-0.2399-0.0408 ( 2844 PWs) bands (ev): -5.5179 -5.5179 -4.5479 -4.5479 1.8809 1.8809 2.2269 2.2269 2.8880 2.8880 3.1103 3.1103 3.5899 3.5899 4.0700 4.0700 4.4392 4.4392 4.7580 4.7580 5.1150 5.1150 5.4174 5.4174 6.0779 6.0779 6.3560 6.3560 6.6943 6.6943 7.2084 7.2084 7.4639 7.4639 9.6869 9.6869 11.4427 11.4427 12.0931 12.0931 13.5146 13.5146 k = 0.2708-0.2495-0.0425 ( 2843 PWs) bands (ev): -5.4835 -5.4835 -4.5555 -4.5555 1.9234 1.9234 2.2430 2.2430 2.8960 2.8960 3.0857 3.0857 3.5615 3.5615 4.0561 4.0561 4.4295 4.4295 4.7431 4.7431 5.1071 5.1071 5.3994 5.3994 6.0635 6.0635 6.3661 6.3661 6.6899 6.6899 7.1849 7.1849 7.4430 7.4430 9.6899 9.6899 11.4593 11.4593 12.0702 12.0702 13.5137 13.5137 k = 0.2812-0.2591-0.0441 ( 2848 PWs) bands (ev): -5.4489 -5.4489 -4.5631 -4.5631 1.9654 1.9654 2.2564 2.2564 2.8948 2.8948 3.0711 3.0711 3.5357 3.5357 4.0419 4.0419 4.4200 4.4200 4.7277 4.7277 5.1008 5.1008 5.3833 5.3833 6.0454 6.0454 6.3781 6.3781 6.6826 6.6826 7.1683 7.1683 7.4234 7.4234 9.6896 9.6896 11.4704 11.4704 12.0410 12.0410 13.4933 13.4933 k = 0.2917-0.2687-0.0457 ( 2849 PWs) bands (ev): -5.4142 -5.4142 -4.5706 -4.5706 2.0063 2.0063 2.2662 2.2662 2.8843 2.8843 3.0680 3.0680 3.5130 3.5130 4.0271 4.0271 4.4104 4.4104 4.7116 4.7116 5.0959 5.0959 5.3689 5.3689 6.0234 6.0234 6.3917 6.3917 6.6742 6.6742 7.1577 7.1577 7.4052 7.4052 9.6853 9.6853 11.4760 11.4760 12.0067 12.0067 13.4490 13.4490 k = 0.3021-0.2783-0.0474 ( 2854 PWs) bands (ev): -5.3794 -5.3794 -4.5780 -4.5780 2.0455 2.0455 2.2720 2.2720 2.8683 2.8683 3.0740 3.0740 3.4936 3.4936 4.0117 4.0117 4.4007 4.4007 4.6953 4.6953 5.0919 5.0919 5.3562 5.3562 5.9978 5.9978 6.4064 6.4064 6.6669 6.6669 7.1519 7.1519 7.3885 7.3885 9.6767 9.6767 11.4762 11.4762 11.9686 11.9686 13.3841 13.3841 k = 0.3125-0.2879-0.0490 ( 2855 PWs) bands (ev): -5.3449 -5.3449 -4.5854 -4.5854 2.0811 2.0811 2.2742 2.2742 2.8521 2.8521 3.0849 3.0849 3.4778 3.4778 3.9955 3.9955 4.3906 4.3906 4.6788 4.6788 5.0885 5.0885 5.3451 5.3451 5.9689 5.9689 6.4214 6.4214 6.6623 6.6623 7.1495 7.1495 7.3736 7.3736 9.6633 9.6633 11.4716 11.4716 11.9277 11.9277 13.3065 13.3065 k = 0.3229-0.2975-0.0507 ( 2856 PWs) bands (ev): -5.3106 -5.3106 -4.5927 -4.5927 2.1097 2.1097 2.2756 2.2756 2.8394 2.8394 3.0977 3.0977 3.4660 3.4660 3.9785 3.9785 4.3800 4.3800 4.6626 4.6626 5.0854 5.0854 5.3357 5.3357 5.9371 5.9371 6.4363 6.4363 6.6619 6.6619 7.1494 7.1494 7.3606 7.3606 9.6447 9.6447 11.4625 11.4625 11.8851 11.8851 13.2233 13.2233 k = 0.3333-0.3071-0.0523 ( 2861 PWs) bands (ev): -5.2768 -5.2768 -4.5998 -4.5998 2.1255 2.1255 2.2823 2.2823 2.8322 2.8322 3.1103 3.1103 3.4583 3.4583 3.9606 3.9606 4.3689 4.3689 4.6468 4.6468 5.0822 5.0822 5.3279 5.3279 5.9031 5.9031 6.4503 6.4503 6.6665 6.6665 7.1506 7.1506 7.3499 7.3499 9.6207 9.6207 11.4496 11.4496 11.8415 11.8415 13.1394 13.1394 k = 0.3438-0.3167-0.0539 ( 2857 PWs) bands (ev): -5.2437 -5.2437 -4.6069 -4.6069 2.1232 2.1232 2.3000 2.3000 2.8306 2.8306 3.1216 3.1216 3.4548 3.4548 3.9418 3.9418 4.3570 4.3570 4.6318 4.6318 5.0785 5.0785 5.3218 5.3218 5.8676 5.8676 6.4630 6.4630 6.6763 6.6763 7.1529 7.1529 7.3415 7.3415 9.5911 9.5911 11.4338 11.4338 11.7978 11.7978 13.0579 13.0579 k = 0.3542-0.3263-0.0556 ( 2857 PWs) bands (ev): -5.2114 -5.2114 -4.6138 -4.6138 2.1048 2.1048 2.3283 2.3283 2.8341 2.8341 3.1308 3.1308 3.4554 3.4554 3.9224 3.9224 4.3445 4.3445 4.6179 4.6179 5.0742 5.0742 5.3173 5.3173 5.8313 5.8313 6.4742 6.4742 6.6909 6.6909 7.1560 7.1560 7.3354 7.3354 9.5561 9.5561 11.4157 11.4157 11.7545 11.7545 12.9806 12.9806 k = 0.3646-0.3359-0.0572 ( 2859 PWs) bands (ev): -5.1800 -5.1800 -4.6205 -4.6205 2.0761 2.0761 2.3629 2.3629 2.8413 2.8413 3.1379 3.1379 3.4593 3.4593 3.9025 3.9025 4.3314 4.3314 4.6051 4.6051 5.0693 5.0693 5.3144 5.3144 5.7949 5.7949 6.4840 6.4840 6.7094 6.7094 7.1602 7.1602 7.3315 7.3315 9.5159 9.5159 11.3962 11.3962 11.7122 11.7122 12.9085 12.9085 k = 0.3750-0.3455-0.0588 ( 2859 PWs) bands (ev): -5.1498 -5.1498 -4.6271 -4.6271 2.0419 2.0419 2.4007 2.4007 2.8510 2.8510 3.1431 3.1431 3.4656 3.4656 3.8829 3.8829 4.3176 4.3176 4.5938 4.5938 5.0636 5.0636 5.3129 5.3129 5.7590 5.7590 6.4925 6.4925 6.7307 6.7307 7.1660 7.1660 7.3294 7.3294 9.4709 9.4709 11.3760 11.3760 11.6714 11.6714 12.8421 12.8421 k = 0.3854-0.3551-0.0605 ( 2856 PWs) bands (ev): -5.1208 -5.1208 -4.6335 -4.6335 2.0050 2.0050 2.4399 2.4399 2.8618 2.8618 3.1472 3.1472 3.4727 3.4727 3.8641 3.8641 4.3033 4.3033 4.5839 4.5839 5.0573 5.0573 5.3126 5.3126 5.7240 5.7240 6.4999 6.4999 6.7535 6.7535 7.1739 7.1739 7.3289 7.3289 9.4217 9.4217 11.3558 11.3558 11.6325 11.6325 12.7818 12.7818 k = 0.3958-0.3647-0.0621 ( 2857 PWs) bands (ev): -5.0934 -5.0934 -4.6398 -4.6398 1.9675 1.9675 2.4797 2.4797 2.8725 2.8725 3.1510 3.1510 3.4790 3.4790 3.8474 3.8474 4.2887 4.2887 4.5755 4.5755 5.0504 5.0504 5.3135 5.3135 5.6904 5.6904 6.5062 6.5062 6.7765 6.7765 7.1846 7.1846 7.3296 7.3296 9.3693 9.3693 11.3361 11.3361 11.5959 11.5959 12.7275 12.7275 k = 0.4062-0.3743-0.0637 ( 2857 PWs) bands (ev): -5.0677 -5.0677 -4.6457 -4.6457 1.9308 1.9308 2.5194 2.5194 2.8820 2.8820 3.1551 3.1551 3.4825 3.4825 3.8338 3.8338 4.2738 4.2738 4.5686 4.5686 5.0432 5.0432 5.3154 5.3154 5.6585 5.6585 6.5115 6.5115 6.7986 6.7986 7.1984 7.1984 7.3312 7.3312 9.3147 9.3147 11.3174 11.3174 11.5618 11.5618 12.6793 12.6793 k = 0.4167-0.3839-0.0654 ( 2856 PWs) bands (ev): -5.0438 -5.0438 -4.6515 -4.6515 1.8960 1.8960 2.5587 2.5587 2.8896 2.8896 3.1604 3.1604 3.4816 3.4816 3.8247 3.8247 4.2589 4.2589 4.5631 4.5631 5.0359 5.0359 5.3180 5.3180 5.6286 5.6286 6.5160 6.5160 6.8190 6.8190 7.2152 7.2152 7.3336 7.3336 9.2592 9.2592 11.3001 11.3001 11.5305 11.5305 12.6369 12.6369 k = 0.4271-0.3934-0.0670 ( 2858 PWs) bands (ev): -5.0220 -5.0220 -4.6569 -4.6569 1.8638 1.8638 2.5970 2.5970 2.8945 2.8945 3.1675 3.1675 3.4753 3.4753 3.8205 3.8205 4.2442 4.2442 4.5589 4.5589 5.0286 5.0286 5.3212 5.3212 5.6010 5.6010 6.5196 6.5196 6.8370 6.8370 7.2342 7.2342 7.3368 7.3368 9.2041 9.2041 11.2844 11.2844 11.5022 11.5022 12.6002 12.6002 k = 0.4375-0.4030-0.0686 ( 2860 PWs) bands (ev): -5.0025 -5.0025 -4.6620 -4.6620 1.8348 1.8348 2.6341 2.6341 2.8963 2.8963 3.1766 3.1766 3.4634 3.4634 3.8213 3.8213 4.2299 4.2299 4.5558 4.5558 5.0216 5.0216 5.3249 5.3249 5.5761 5.5761 6.5224 6.5224 6.8524 6.8524 7.2543 7.2543 7.3411 7.3411 9.1510 9.1510 11.2706 11.2706 11.4772 11.4772 12.5689 12.5689 k = 0.4479-0.4126-0.0703 ( 2858 PWs) bands (ev): -4.9854 -4.9854 -4.6666 -4.6666 1.8095 1.8095 2.6695 2.6695 2.8948 2.8948 3.1880 3.1880 3.4467 3.4467 3.8259 3.8259 4.2164 4.2164 4.5536 4.5536 5.0151 5.0151 5.3289 5.3289 5.5539 5.5539 6.5245 6.5245 6.8650 6.8650 7.2733 7.2733 7.3471 7.3471 9.1018 9.1018 11.2587 11.2587 11.4557 11.4557 12.5429 12.5429 k = 0.4583-0.4222-0.0719 ( 2860 PWs) bands (ev): -4.9711 -4.9711 -4.6706 -4.6706 1.7884 1.7884 2.7026 2.7026 2.8901 2.8901 3.2012 3.2012 3.4268 3.4268 3.8329 3.8329 4.2042 4.2042 4.5522 4.5522 5.0093 5.0093 5.3329 5.3329 5.5349 5.5349 6.5261 6.5261 6.8752 6.8752 7.2891 7.2891 7.3552 7.3552 9.0580 9.0580 11.2489 11.2489 11.4379 11.4379 12.5219 12.5219 k = 0.4688-0.4318-0.0735 ( 2861 PWs) bands (ev): -4.9596 -4.9596 -4.6739 -4.6739 1.7717 1.7717 2.7327 2.7327 2.8825 2.8825 3.2157 3.2157 3.4057 3.4057 3.8405 3.8405 4.1937 4.1937 4.5514 4.5514 5.0046 5.0046 5.3367 5.3367 5.5195 5.5195 6.5271 6.5271 6.8828 6.8828 7.3002 7.3002 7.3651 7.3651 9.0216 9.0216 11.2413 11.2413 11.4238 11.4238 12.5058 12.5058 k = 0.4792-0.4414-0.0752 ( 2862 PWs) bands (ev): -4.9512 -4.9512 -4.6764 -4.6764 1.7596 1.7596 2.7586 2.7586 2.8729 2.8729 3.2300 3.2300 3.3858 3.3858 3.8473 3.8473 4.1856 4.1856 4.5509 4.5509 5.0011 5.0011 5.3398 5.3398 5.5080 5.5080 6.5278 6.5278 6.8882 6.8882 7.3069 7.3069 7.3749 7.3749 8.9942 8.9942 11.2358 11.2358 11.4136 11.4136 12.4944 12.4944 k = 0.4896-0.4510-0.0768 ( 2859 PWs) bands (ev): -4.9461 -4.9461 -4.6779 -4.6779 1.7523 1.7523 2.7778 2.7778 2.8635 2.8635 3.2415 3.2415 3.3706 3.3706 3.8520 3.8520 4.1805 4.1805 4.5507 4.5507 4.9989 4.9989 5.3419 5.3419 5.5008 5.5008 6.5282 6.5282 6.8913 6.8913 7.3104 7.3104 7.3820 7.3820 8.9771 8.9771 11.2326 11.2326 11.4075 11.4075 12.4876 12.4876 k = 0.5000-0.4606-0.0784 ( 2854 PWs) bands (ev): -4.9444 -4.9444 -4.6785 -4.6785 1.7498 1.7498 2.7856 2.7856 2.8590 2.8590 3.2462 3.2462 3.3647 3.3647 3.8536 3.8536 4.1787 4.1787 4.5506 4.5506 4.9981 4.9981 5.3427 5.3427 5.4984 5.4984 6.5283 6.5283 6.8924 6.8924 7.3114 7.3114 7.3846 7.3846 8.9713 8.9713 11.2315 11.2315 11.4054 11.4054 12.4854 12.4854 k = 0.5000-0.4606 0.3005 ( 2862 PWs) bands (ev): -4.9521 -4.9521 -4.6516 -4.6516 1.4783 1.4783 2.1914 2.1914 2.8234 2.8234 3.5961 3.5961 3.8893 3.8893 4.0513 4.0513 4.5911 4.5911 4.8189 4.8189 5.1482 5.1482 5.3089 5.3089 5.6507 5.6507 6.1034 6.1034 6.1688 6.1688 6.4563 6.4563 7.5519 7.5519 10.1014 10.1014 10.7575 10.7575 11.6651 11.6651 13.9234 13.9234 k = 0.4904-0.4518 0.2947 ( 2861 PWs) bands (ev): -4.9521 -4.9521 -4.6529 -4.6529 1.4812 1.4812 2.1914 2.1914 2.8227 2.8227 3.5947 3.5947 3.8862 3.8862 4.0546 4.0546 4.5911 4.5911 4.8158 4.8158 5.1397 5.1397 5.3171 5.3171 5.6516 5.6516 6.0901 6.0901 6.1851 6.1851 6.4582 6.4582 7.5507 7.5507 10.0998 10.0998 10.7609 10.7609 11.6673 11.6673 13.9230 13.9230 k = 0.4808-0.4429 0.2890 ( 2864 PWs) bands (ev): -4.9520 -4.9520 -4.6567 -4.6567 1.4899 1.4899 2.1916 2.1916 2.8207 2.8207 3.5905 3.5905 3.8778 3.8778 4.0637 4.0637 4.5911 4.5911 4.8067 4.8067 5.1193 5.1193 5.3364 5.3364 5.6542 5.6542 6.0675 6.0675 6.2165 6.2165 6.4640 6.4640 7.5473 7.5473 10.0951 10.0951 10.7710 10.7710 11.6739 11.6739 13.9218 13.9218 k = 0.4712-0.4340 0.2832 ( 2864 PWs) bands (ev): -4.9519 -4.9519 -4.6630 -4.6630 1.5042 1.5042 2.1919 2.1919 2.8175 2.8175 3.5836 3.5836 3.8654 3.8654 4.0767 4.0767 4.5907 4.5907 4.7919 4.7919 5.0952 5.0952 5.3582 5.3582 5.6590 5.6590 6.0480 6.0480 6.2497 6.2497 6.4750 6.4750 7.5419 7.5419 10.0872 10.0872 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 -4.6715 -4.6715 1.5241 1.5241 2.1922 2.1922 2.8134 2.8134 3.5739 3.5739 3.8505 3.8505 4.0918 4.0918 4.5893 4.5893 4.7726 4.7726 5.0724 5.0724 5.3771 5.3771 5.6657 5.6657 6.0352 6.0352 6.2797 6.2797 6.4927 6.4927 7.5347 7.5347 10.0764 10.0764 10.8106 10.8106 11.7001 11.7001 13.9175 13.9175 k = 0.4519-0.4163 0.2716 ( 2865 PWs) bands (ev): -4.9522 -4.9522 -4.6820 -4.6820 1.5493 1.5493 2.1924 2.1924 2.8084 2.8084 3.5617 3.5617 3.8338 3.8338 4.1071 4.1071 4.5858 4.5858 4.7508 4.7508 5.0530 5.0530 5.3907 5.3907 5.6739 5.6739 6.0310 6.0310 6.3038 6.3038 6.5184 6.5184 7.5263 7.5263 10.0626 10.0626 10.8393 10.8393 11.7199 11.7199 13.9147 13.9147 k = 0.4423-0.4075 0.2658 ( 2866 PWs) bands (ev): -4.9530 -4.9530 -4.6942 -4.6942 1.5798 1.5798 2.1925 2.1925 2.8031 2.8031 3.5468 3.5468 3.8159 3.8159 4.1214 4.1214 4.5784 4.5784 4.7297 4.7297 5.0378 5.0378 5.3988 5.3988 5.6823 5.6823 6.0360 6.0360 6.3212 6.3212 6.5519 6.5519 7.5172 7.5172 10.0460 10.0460 10.8734 10.8734 11.7442 11.7442 13.9116 13.9116 k = 0.4327-0.3986 0.2601 ( 2864 PWs) bands (ev): -4.9547 -4.9547 -4.7075 -4.7075 1.6152 1.6152 2.1922 2.1922 2.7978 2.7978 3.5291 3.5291 3.7972 3.7972 4.1335 4.1335 4.5654 4.5654 4.7129 4.7129 5.0266 5.0266 5.4022 5.4022 5.6896 5.6896 6.0500 6.0500 6.3330 6.3330 6.5916 6.5916 7.5079 7.5079 10.0267 10.0267 10.9123 10.9123 11.7729 11.7729 13.9081 13.9081 k = 0.4231-0.3898 0.2543 ( 2863 PWs) bands (ev): -4.9578 -4.9578 -4.7214 -4.7214 1.6551 1.6551 2.1916 2.1916 2.7929 2.7929 3.5085 3.5085 3.7778 3.7778 4.1424 4.1424 4.5463 4.5463 4.7024 4.7024 5.0191 5.0191 5.4026 5.4026 5.6953 5.6953 6.0716 6.0716 6.3410 6.3410 6.6352 6.6352 7.4993 7.4993 10.0047 10.0047 10.9555 10.9555 11.8061 11.8061 13.9043 13.9043 k = 0.4135-0.3809 0.2485 ( 2861 PWs) bands (ev): -4.9629 -4.9629 -4.7351 -4.7351 1.6990 1.6990 2.1906 2.1906 2.7887 2.7887 3.4849 3.4849 3.7579 3.7579 4.1472 4.1472 4.5229 4.5229 4.6979 4.6979 5.0148 5.0148 5.4017 5.4017 5.6995 5.6995 6.0983 6.0983 6.3470 6.3470 6.6808 6.6808 7.4920 7.4920 9.9803 9.9803 11.0025 11.0025 11.8436 11.8436 13.9000 13.9000 k = 0.4038-0.3720 0.2427 ( 2861 PWs) bands (ev): -4.9707 -4.9707 -4.7477 -4.7477 1.7464 1.7464 2.1893 2.1893 2.7857 2.7857 3.4579 3.4579 3.7376 3.7376 4.1476 4.1476 4.4981 4.4981 4.6978 4.6978 5.0133 5.0133 5.4007 5.4007 5.7028 5.7028 6.1274 6.1274 6.3529 6.3529 6.7269 6.7269 7.4868 7.4868 9.9535 9.9535 11.0526 11.0526 11.8855 11.8855 13.8949 13.8949 k = 0.3942-0.3632 0.2369 ( 2860 PWs) bands (ev): -4.9818 -4.9818 -4.7584 -4.7584 1.7962 1.7962 2.1882 2.1882 2.7841 2.7841 3.4277 3.4277 3.7169 3.7169 4.1433 4.1433 4.4743 4.4743 4.7003 4.7003 5.0138 5.0138 5.4007 5.4007 5.7060 5.7060 6.1558 6.1558 6.3603 6.3603 6.7727 6.7727 7.4842 7.4842 9.9245 9.9245 11.1052 11.1052 11.9314 11.9314 13.8887 13.8887 k = 0.3846-0.3543 0.2312 ( 2854 PWs) bands (ev): -4.9969 -4.9969 -4.7664 -4.7664 1.8472 1.8472 2.1880 2.1880 2.7842 2.7842 3.3941 3.3941 3.6958 3.6958 4.1348 4.1348 4.4530 4.4530 4.7044 4.7044 5.0157 5.0157 5.4023 5.4023 5.7100 5.7100 6.1805 6.1805 6.3712 6.3712 6.8173 6.8173 7.4849 7.4849 9.8934 9.8934 11.1597 11.1597 11.9813 11.9813 13.8810 13.8810 k = 0.3750-0.3455 0.2254 ( 2858 PWs) bands (ev): -5.0160 -5.0160 -4.7714 -4.7714 1.8971 1.8971 2.1905 2.1905 2.7860 2.7860 3.3575 3.3575 3.6742 3.6742 4.1230 4.1230 4.4347 4.4347 4.7095 4.7095 5.0182 5.0182 5.4057 5.4057 5.7158 5.7158 6.1992 6.1992 6.3868 6.3868 6.8606 6.8606 7.4892 7.4892 9.8605 9.8605 11.2156 11.2156 12.0349 12.0349 13.8712 13.8712 k = 0.3654-0.3366 0.2196 ( 2859 PWs) bands (ev): -5.0391 -5.0391 -4.7734 -4.7734 1.9423 1.9423 2.1986 2.1986 2.7897 2.7897 3.3184 3.3184 3.6520 3.6520 4.1091 4.1091 4.4194 4.4194 4.7154 4.7154 5.0206 5.0206 5.4108 5.4108 5.7240 5.7240 6.2108 6.2108 6.4075 6.4075 6.9024 6.9024 7.4975 7.4975 9.8259 9.8259 11.2721 11.2721 12.0918 12.0918 13.8584 13.8584 k = 0.3558-0.3278 0.2138 ( 2855 PWs) bands (ev): -5.0657 -5.0657 -4.7726 -4.7726 1.9777 1.9777 2.2170 2.2170 2.7950 2.7950 3.2774 3.2774 3.6290 3.6290 4.0944 4.0944 4.4067 4.4067 4.7218 4.7218 5.0222 5.0222 5.4171 5.4171 5.7353 5.7353 6.2159 6.2159 6.4323 6.4323 6.9427 6.9427 7.5097 7.5097 9.7899 9.7899 11.3286 11.3286 12.1516 12.1516 13.8412 13.8412 k = 0.3462-0.3189 0.2080 ( 2852 PWs) bands (ev): -5.0952 -5.0952 -4.7695 -4.7695 1.9990 1.9990 2.2490 2.2490 2.8015 2.8015 3.2356 3.2356 3.6053 3.6053 4.0803 4.0803 4.3960 4.3960 4.7289 4.7289 5.0226 5.0226 5.4240 5.4240 5.7502 5.7502 6.2161 6.2161 6.4595 6.4595 6.9816 6.9816 7.5257 7.5257 9.7528 9.7528 11.3844 11.3844 12.2138 12.2138 13.8178 13.8178 k = 0.3365-0.3100 0.2023 ( 2850 PWs) bands (ev): -5.1271 -5.1271 -4.7644 -4.7644 2.0064 2.0064 2.2936 2.2936 2.8088 2.8088 3.1946 3.1946 3.5808 3.5808 4.0677 4.0677 4.3869 4.3869 4.7367 4.7367 5.0217 5.0217 5.4309 5.4309 5.7689 5.7689 6.2127 6.2127 6.4877 6.4877 7.0194 7.0194 7.5451 7.5451 9.7147 9.7147 11.4386 11.4386 12.2781 12.2781 13.7857 13.7857 k = 0.3269-0.3012 0.1965 ( 2849 PWs) bands (ev): -5.1609 -5.1609 -4.7577 -4.7577 2.0032 2.0032 2.3462 2.3462 2.8159 2.8159 3.1560 3.1560 3.5558 3.5558 4.0574 4.0574 4.3791 4.3791 4.7452 4.7452 5.0194 5.0194 5.4373 5.4373 5.7911 5.7911 6.2070 6.2070 6.5161 6.5161 7.0561 7.0561 7.5675 7.5675 9.6760 9.6760 11.4905 11.4905 12.3437 12.3437 13.7428 13.7428 k = 0.3173-0.2923 0.1907 ( 2849 PWs) bands (ev): -5.1961 -5.1961 -4.7496 -4.7496 1.9930 1.9930 2.4011 2.4011 2.8221 2.8221 3.1225 3.1225 3.5309 3.5309 4.0498 4.0498 4.3721 4.3721 4.7545 4.7545 5.0158 5.0158 5.4430 5.4430 5.8162 5.8162 6.1997 6.1997 6.5442 6.5442 7.0920 7.0920 7.5924 7.5924 9.6371 9.6371 11.5392 11.5392 12.4101 12.4101 13.6886 13.6886 k = 0.3077-0.2835 0.1849 ( 2850 PWs) bands (ev): -5.2325 -5.2325 -4.7405 -4.7405 1.9783 1.9783 2.4530 2.4530 2.8271 2.8271 3.0968 3.0968 3.5068 3.5068 4.0451 4.0451 4.3659 4.3659 4.7646 4.7646 5.0111 5.0111 5.4480 5.4480 5.8434 5.8434 6.1917 6.1917 6.5720 6.5720 7.1271 7.1271 7.6193 7.6193 9.5983 9.5983 11.5837 11.5837 12.4766 12.4766 13.6240 13.6240 k = 0.2981-0.2746 0.1792 ( 2848 PWs) bands (ev): -5.2695 -5.2695 -4.7304 -4.7304 1.9604 1.9604 2.4960 2.4960 2.8320 2.8320 3.0813 3.0813 3.4846 3.4846 4.0434 4.0434 4.3604 4.3604 4.7757 4.7757 5.0054 5.0054 5.4526 5.4526 5.8717 5.8717 6.1834 6.1834 6.5995 6.5995 7.1613 7.1613 7.6476 7.6476 9.5599 9.5599 11.6233 11.6233 12.5423 12.5423 13.5514 13.5514 k = 0.2885-0.2657 0.1734 ( 2849 PWs) bands (ev): -5.3071 -5.3071 -4.7195 -4.7195 1.9401 1.9401 2.5235 2.5235 2.8404 2.8404 3.0768 3.0768 3.4657 3.4657 4.0446 4.0446 4.3555 4.3555 4.7879 4.7879 4.9990 4.9990 5.4570 5.4570 5.8998 5.8998 6.1755 6.1755 6.6267 6.6267 7.1947 7.1947 7.6768 7.6768 9.5225 9.5225 11.6569 11.6569 12.6061 12.6061 13.4732 13.4732 k = 0.2788-0.2569 0.1676 ( 2847 PWs) bands (ev): -5.3450 -5.3450 -4.7080 -4.7080 1.9179 1.9179 2.5310 2.5310 2.8554 2.8554 3.0823 3.0823 3.4519 3.4519 4.0488 4.0488 4.3512 4.3512 4.8011 4.8011 4.9922 4.9922 5.4615 5.4615 5.9268 5.9268 6.1686 6.1686 6.6535 6.6535 7.2273 7.2273 7.7066 7.7066 9.4864 9.4864 11.6838 11.6838 12.6664 12.6664 13.3926 13.3926 k = 0.2692-0.2480 0.1618 ( 2848 PWs) bands (ev): -5.3829 -5.3829 -4.6960 -4.6960 1.8942 1.8942 2.5193 2.5193 2.8757 2.8757 3.0958 3.0958 3.4456 3.4456 4.0557 4.0557 4.3477 4.3477 4.8155 4.8155 4.9852 4.9852 5.4665 5.4665 5.9515 5.9515 6.1632 6.1632 6.6796 6.6796 7.2591 7.2591 7.7366 7.7366 9.4522 9.4522 11.7034 11.7034 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 1.8691 1.8691 2.4936 2.4936 2.8959 2.8959 3.1146 3.1146 3.4490 3.4490 4.0651 4.0651 4.3450 4.3450 4.8311 4.8311 4.9782 4.9782 5.4721 5.4721 5.9731 5.9731 6.1602 6.1602 6.7047 6.7047 7.2903 7.2903 7.7663 7.7663 9.4204 9.4204 11.7153 11.7153 12.7625 12.7625 13.2413 13.2413 k = 0.2500-0.2303 0.1503 ( 2856 PWs) bands (ev): -5.4582 -5.4582 -4.6706 -4.6706 1.8428 1.8428 2.4592 2.4592 2.9108 2.9108 3.1365 3.1365 3.4638 3.4638 4.0769 4.0769 4.3433 4.3433 4.8481 4.8481 4.9717 4.9717 5.4788 5.4788 5.9906 5.9906 6.1602 6.1602 6.7282 6.7282 7.3209 7.3209 7.7953 7.7953 9.3916 9.3916 11.7193 11.7193 12.7832 12.7832 13.1872 13.1872 k = 0.2404-0.2215 0.1445 ( 2851 PWs) bands (ev): -5.4952 -5.4952 -4.6574 -4.6574 1.8153 1.8153 2.4201 2.4201 2.9177 2.9177 3.1597 3.1597 3.4900 3.4900 4.0908 4.0908 4.3428 4.3428 4.8662 4.8662 4.9661 4.9661 5.4868 5.4868 6.0036 6.0036 6.1637 6.1637 6.7494 6.7494 7.3510 7.3510 7.8233 7.8233 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 -4.6440 -4.6440 1.7867 1.7867 2.3789 2.3789 2.9162 2.9162 3.1833 3.1833 3.5258 3.5258 4.1064 4.1064 4.3441 4.3441 4.8851 4.8851 4.9625 4.9625 5.4963 5.4963 6.0123 6.0123 6.1707 6.1707 6.7677 6.7677 7.3806 7.3806 7.8499 7.8499 9.3455 9.3455 11.7042 11.7042 12.7218 12.7218 13.1732 13.1732 k = 0.2212-0.2037 0.1329 ( 2851 PWs) bands (ev): -5.5674 -5.5674 -4.6305 -4.6305 1.7570 1.7570 2.3373 2.3373 2.9075 2.9075 3.2068 3.2068 3.5680 3.5680 4.1232 4.1232 4.3475 4.3475 4.9028 4.9028 4.9628 4.9628 5.5076 5.5076 6.0174 6.0174 6.1806 6.1806 6.7826 6.7826 7.4097 7.4097 7.8749 7.8749 9.3295 9.3295 11.6858 11.6858 12.6490 12.6490 13.2045 13.2045 k = 0.2115-0.1949 0.1271 ( 2848 PWs) bands (ev): -5.6024 -5.6024 -4.6169 -4.6169 1.7263 1.7263 2.2964 2.2964 2.8932 2.8932 3.2302 3.2302 3.6135 3.6135 4.1403 4.1403 4.3536 4.3536 4.9156 4.9156 4.9716 4.9716 5.5210 5.5210 6.0200 6.0200 6.1925 6.1925 6.7934 6.7934 7.4379 7.4379 7.8977 7.8977 9.3191 9.3191 11.6609 11.6609 12.5632 12.5632 13.2465 13.2465 k = 0.2019-0.1860 0.1214 ( 2841 PWs) bands (ev): -5.6364 -5.6364 -4.6033 -4.6033 1.6947 1.6947 2.2569 2.2569 2.8750 2.8750 3.2532 3.2532 3.6596 3.6596 4.1568 4.1568 4.3630 4.3630 4.9209 4.9209 4.9913 4.9913 5.5370 5.5370 6.0210 6.0210 6.2056 6.2056 6.7999 6.7999 7.4649 7.4649 7.9182 7.9182 9.3149 9.3149 11.6302 11.6302 12.4712 12.4712 13.2926 13.2926 k = 0.1923-0.1772 0.1156 ( 2841 PWs) bands (ev): -5.6694 -5.6694 -4.5897 -4.5897 1.6624 1.6624 2.2192 2.2192 2.8542 2.8542 3.2757 3.2757 3.7042 3.7042 4.1719 4.1719 4.3761 4.3761 4.9220 4.9220 5.0190 5.0190 5.5559 5.5559 6.0214 6.0214 6.2193 6.2193 6.8021 6.8021 7.4901 7.4901 7.9361 7.9361 9.3174 9.3174 11.5945 11.5945 12.3763 12.3763 13.3395 13.3395 k = 0.1827-0.1683 0.1098 ( 2844 PWs) bands (ev): -5.7012 -5.7012 -4.5763 -4.5763 1.6293 1.6293 2.1838 2.1838 2.8319 2.8319 3.2975 3.2975 3.7462 3.7462 4.1850 4.1850 4.3931 4.3931 4.9219 4.9219 5.0514 5.0514 5.5782 5.5782 6.0218 6.0218 6.2333 6.2333 6.8000 6.8000 7.5129 7.5129 7.9510 7.9510 9.3272 9.3272 11.5544 11.5544 12.2804 12.2804 13.3854 13.3854 k = 0.1731-0.1594 0.1040 ( 2846 PWs) bands (ev): -5.7319 -5.7319 -4.5630 -4.5630 1.5959 1.5959 2.1508 2.1508 2.8088 2.8088 3.3182 3.3182 3.7847 3.7847 4.1958 4.1958 4.4135 4.4135 4.9218 4.9218 5.0867 5.0867 5.6046 5.6046 6.0225 6.0225 6.2473 6.2473 6.7941 6.7941 7.5329 7.5329 7.9627 7.9627 9.3445 9.3445 11.5109 11.5109 12.1847 12.1847 13.4292 13.4292 k = 0.1635-0.1506 0.0982 ( 2849 PWs) bands (ev): -5.7613 -5.7613 -4.5500 -4.5500 1.5622 1.5622 2.1202 2.1202 2.7855 2.7855 3.3377 3.3377 3.8194 3.8194 4.2045 4.2045 4.4366 4.4366 4.9223 4.9223 5.1235 5.1235 5.6354 5.6354 6.0240 6.0240 6.2612 6.2612 6.7846 6.7846 7.5494 7.5494 7.9709 7.9709 9.3694 9.3694 11.4647 11.4647 12.0898 12.0898 13.4702 13.4702 k = 0.1538-0.1417 0.0925 ( 2849 PWs) bands (ev): -5.7894 -5.7894 -4.5373 -4.5373 1.5286 1.5286 2.0921 2.0921 2.7625 2.7625 3.3560 3.3560 3.8501 3.8501 4.2116 4.2116 4.4615 4.4615 4.9237 4.9237 5.1606 5.1606 5.6711 5.6711 6.0265 6.0265 6.2747 6.2747 6.7724 6.7724 7.5623 7.5623 7.9754 7.9754 9.4018 9.4018 11.4166 11.4166 11.9963 11.9963 13.5081 13.5081 k = 0.1442-0.1329 0.0867 ( 2849 PWs) bands (ev): -5.8160 -5.8160 -4.5250 -4.5250 1.4953 1.4953 2.0664 2.0664 2.7401 2.7401 3.3728 3.3728 3.8771 3.8771 4.2174 4.2174 4.4875 4.4875 4.9259 4.9259 5.1967 5.1967 5.7116 5.7116 6.0303 6.0303 6.2880 6.2880 6.7581 6.7581 7.5714 7.5714 7.9759 7.9759 9.4415 9.4415 11.3672 11.3672 11.9045 11.9045 13.5426 13.5426 k = 0.1346-0.1240 0.0809 ( 2848 PWs) bands (ev): -5.8412 -5.8412 -4.5131 -4.5131 1.4627 1.4627 2.0431 2.0431 2.7184 2.7184 3.3882 3.3882 3.9004 3.9004 4.2225 4.2225 4.5138 4.5138 4.9291 4.9291 5.2310 5.2310 5.7561 5.7561 6.0360 6.0360 6.3010 6.3010 6.7427 6.7427 7.5768 7.5768 7.9723 7.9723 9.4880 9.4880 11.3175 11.3175 11.8147 11.8147 13.5738 13.5738 k = 0.1250-0.1152 0.0751 ( 2846 PWs) bands (ev): -5.8649 -5.8649 -4.5017 -4.5017 1.4310 1.4310 2.0219 2.0219 2.6978 2.6978 3.4021 3.4021 3.9204 3.9204 4.2269 4.2269 4.5401 4.5401 4.9331 4.9331 5.2628 5.2628 5.8030 5.8030 6.0441 6.0441 6.3138 6.3138 6.7273 6.7273 7.5787 7.5787 7.9641 7.9641 9.5406 9.5406 11.2680 11.2680 11.7270 11.7270 13.6017 13.6017 k = 0.1154-0.1063 0.0693 ( 2850 PWs) bands (ev): -5.8870 -5.8870 -4.4909 -4.4909 1.4006 1.4006 2.0028 2.0028 2.6783 2.6783 3.4146 3.4146 3.9372 3.9372 4.2310 4.2310 4.5661 4.5661 4.9381 4.9381 5.2919 5.2919 5.8494 5.8494 6.0556 6.0556 6.3264 6.3264 6.7134 6.7134 7.5776 7.5776 7.9514 7.9514 9.5986 9.5986 11.2194 11.2194 11.6415 11.6415 13.6267 13.6267 k = 0.1058-0.0974 0.0636 ( 2848 PWs) bands (ev): -5.9075 -5.9075 -4.4807 -4.4807 1.3716 1.3716 1.9856 1.9856 2.6601 2.6601 3.4257 3.4257 3.9513 3.9513 4.2347 4.2347 4.5913 4.5913 4.9438 4.9438 5.3182 5.3182 5.8918 5.8918 6.0713 6.0713 6.3394 6.3394 6.7028 6.7028 7.5738 7.5738 7.9339 7.9339 9.6611 9.6611 11.1724 11.1724 11.5584 11.5584 13.6489 13.6489 k = 0.0962-0.0886 0.0578 ( 2854 PWs) bands (ev): -5.9264 -5.9264 -4.4712 -4.4712 1.3444 1.3444 1.9704 1.9704 2.6432 2.6432 3.4354 3.4354 3.9629 3.9629 4.2380 4.2380 4.6155 4.6155 4.9504 4.9504 5.3420 5.3420 5.9268 5.9268 6.0911 6.0911 6.3534 6.3534 6.6975 6.6975 7.5679 7.5679 7.9117 7.9117 9.7272 9.7272 11.1277 11.1277 11.4777 11.4777 13.6686 13.6686 k = 0.0865-0.0797 0.0520 ( 2854 PWs) bands (ev): -5.9435 -5.9435 -4.4624 -4.4624 1.3191 1.3191 1.9568 1.9568 2.6277 2.6277 3.4440 3.4440 3.9723 3.9723 4.2411 4.2411 4.6383 4.6383 4.9576 4.9576 5.3637 5.3637 5.9531 5.9531 6.1119 6.1119 6.3690 6.3690 6.7001 6.7001 7.5602 7.5602 7.8848 7.8848 9.7959 9.7959 11.0857 11.0857 11.3995 11.3995 13.6864 13.6864 k = 0.0769-0.0709 0.0462 ( 2855 PWs) bands (ev): -5.9589 -5.9589 -4.4544 -4.4544 1.2959 1.2959 1.9449 1.9449 2.6138 2.6138 3.4513 3.4513 3.9799 3.9799 4.2439 4.2439 4.6593 4.6593 4.9654 4.9654 5.3836 5.3836 5.9723 5.9723 6.1291 6.1291 6.3864 6.3864 6.7129 6.7129 7.5514 7.5514 7.8536 7.8536 9.8661 9.8661 11.0470 11.0470 11.3239 11.3239 13.7023 13.7023 k = 0.0673-0.0620 0.0405 ( 2851 PWs) bands (ev): -5.9726 -5.9726 -4.4472 -4.4472 1.2751 1.2751 1.9346 1.9346 2.6014 2.6014 3.4575 3.4575 3.9860 3.9860 4.2463 4.2463 4.6784 4.6784 4.9736 4.9736 5.4017 5.4017 5.9867 5.9867 6.1386 6.1386 6.4044 6.4044 6.7376 6.7376 7.5416 7.5416 7.8187 7.8187 9.9366 9.9366 11.0120 11.0120 11.2511 11.2511 13.7169 13.7169 k = 0.0577-0.0531 0.0347 ( 2853 PWs) bands (ev): -5.9845 -5.9845 -4.4409 -4.4409 1.2568 1.2568 1.9258 1.9258 2.5906 2.5906 3.4628 3.4628 3.9907 3.9907 4.2484 4.2484 4.6951 4.6951 4.9818 4.9818 5.4182 5.4182 5.9984 5.9984 6.1396 6.1396 6.4211 6.4211 6.7738 6.7738 7.5313 7.5313 7.7809 7.7809 10.0062 10.0062 10.9811 10.9811 11.1816 11.1816 13.7302 13.7302 k = 0.0481-0.0443 0.0289 ( 2851 PWs) bands (ev): -5.9946 -5.9946 -4.4355 -4.4355 1.2410 1.2410 1.9184 1.9184 2.5814 2.5814 3.4671 3.4671 3.9944 3.9944 4.2501 4.2501 4.7093 4.7093 4.9897 4.9897 5.4331 5.4331 6.0087 6.0087 6.1336 6.1336 6.4352 6.4352 6.8190 6.8190 7.5203 7.5203 7.7417 7.7417 10.0733 10.0733 10.9547 10.9547 11.1160 11.1160 13.7424 13.7424 k = 0.0385-0.0354 0.0231 ( 2854 PWs) bands (ev): -6.0029 -6.0029 -4.4310 -4.4310 1.2280 1.2280 1.9124 1.9124 2.5738 2.5738 3.4705 3.4705 3.9972 3.9972 4.2515 4.2515 4.7210 4.7210 4.9969 4.9969 5.4460 5.4460 6.0184 6.0184 6.1227 6.1227 6.4461 6.4461 6.8690 6.8690 7.5087 7.5087 7.7033 7.7033 10.1359 10.1359 10.9329 10.9329 11.0556 11.0556 13.7533 13.7533 k = 0.0288-0.0266 0.0173 ( 2855 PWs) bands (ev): -6.0094 -6.0094 -4.4275 -4.4275 1.2178 1.2178 1.9078 1.9078 2.5679 2.5679 3.4731 3.4731 3.9993 3.9993 4.2526 4.2526 4.7300 4.7300 5.0031 5.0031 5.4567 5.4567 6.0283 6.0283 6.1090 6.1090 6.4542 6.4542 6.9185 6.9185 7.4963 7.4963 7.6686 7.6686 10.1913 10.1913 10.9163 10.9163 11.0022 11.0022 13.7628 13.7628 k = 0.0192-0.0177 0.0116 ( 2856 PWs) bands (ev): -6.0140 -6.0140 -4.4249 -4.4249 1.2105 1.2105 1.9046 1.9046 2.5637 2.5637 3.4749 3.4749 4.0007 4.0007 4.2533 4.2533 4.7364 4.7364 5.0078 5.0078 5.4648 5.4648 6.0387 6.0387 6.0944 6.0944 6.4596 6.4596 6.9615 6.9615 7.4836 7.4836 7.6411 7.6411 10.2360 10.2360 10.9053 10.9053 10.9584 10.9584 13.7703 13.7703 k = 0.0096-0.0089 0.0058 ( 2857 PWs) bands (ev): -6.0168 -6.0168 -4.4234 -4.4234 1.2060 1.2060 1.9026 1.9026 2.5612 2.5612 3.4760 3.4760 4.0015 4.0015 4.2538 4.2538 4.7402 4.7402 5.0108 5.0108 5.4698 5.4698 6.0495 6.0495 6.0803 6.0803 6.4629 6.4629 6.9915 6.9915 7.4733 7.4733 7.6237 7.6237 10.2656 10.2656 10.9006 10.9006 10.9276 10.9276 13.7751 13.7751 k = 0.0000 0.0000 0.0000 ( 2857 PWs) bands (ev): -6.0177 -6.0177 -4.4229 -4.4229 1.2045 1.2045 1.9019 1.9019 2.5603 2.5603 3.4763 3.4763 4.0017 4.0017 4.2539 4.2539 4.7415 4.7415 5.0118 5.0118 5.4715 5.4715 6.0570 6.0570 6.0717 6.0717 6.4639 6.4639 7.0024 7.0024 7.4691 7.4691 7.6178 7.6178 10.2760 10.2760 10.9013 10.9013 10.9145 10.9145 13.7768 13.7768 Writing output data file AuSe.save init_run : 0.26s CPU 0.42s WALL ( 1 calls) electrons : 135.60s CPU 138.10s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 135.60s CPU 138.09s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.04s CPU 0.08s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 385 calls) cegterg : 126.58s CPU 128.58s WALL ( 556 calls) Called by sum_band: Called by *egterg: h_psi : 71.54s CPU 73.03s WALL ( 9122 calls) s_psi : 4.70s CPU 4.93s WALL ( 9122 calls) g_psi : 0.20s CPU 0.20s WALL ( 8181 calls) cdiaghg : 45.44s CPU 46.00s WALL ( 8566 calls) cegterg:over : 4.62s CPU 4.61s WALL ( 8181 calls) cegterg:upda : 3.28s CPU 3.33s WALL ( 8181 calls) cegterg:last : 2.18s CPU 2.17s WALL ( 1711 calls) cdiaghg:chol : 2.64s CPU 2.49s WALL ( 8566 calls) cdiaghg:inve : 1.42s CPU 1.42s WALL ( 8566 calls) cdiaghg:para : 2.46s CPU 2.57s WALL ( 17132 calls) Called by h_psi: h_psi:vloc : 63.90s CPU 65.26s WALL ( 9122 calls) h_psi:vnl : 7.52s CPU 7.58s WALL ( 9122 calls) add_vuspsi : 3.88s CPU 3.87s WALL ( 9122 calls) General routines calbec : 3.61s CPU 3.69s WALL ( 9122 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 57.03s CPU 58.53s WALL ( 908316 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.15s CPU 0.16s WALL ( 770 calls) Parallel routines fft_scatter : 20.78s CPU 21.71s WALL ( 908339 calls) PWSCF : 2m28.30s CPU 2m43.25s WALL This run was terminated on: 13:39:27 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. 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