Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:45:14 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: ./B.save/ file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 55 29 8 1616 614 96 Max 56 30 9 1620 630 100 Sum 2005 1053 309 58245 22407 3521 bravais-lattice index = 14 lattice parameter (alat) = 9.5450 a.u. unit-cell volume = 587.2759 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 1 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 325.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.544968 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.529316 celldm(5)= 0.529316 celldm(6)= 0.529316 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.529316 0.848425 0.000000 ) a(3) = ( 0.529316 0.293651 0.795986 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.623881 -0.434823 ) b(2) = ( 0.000000 1.178655 -0.434823 ) b(3) = ( 0.000000 0.000000 1.256304 ) PseudoPot. # 1 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential B 3.00 10.81100 B( 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= 289 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 2) = ( 0.0125000 -0.0077985 -0.0054353), wk = 0.0034602 k( 3) = ( 0.0250000 -0.0155970 -0.0108706), wk = 0.0034602 k( 4) = ( 0.0375000 -0.0233955 -0.0163059), wk = 0.0034602 k( 5) = ( 0.0500000 -0.0311941 -0.0217411), wk = 0.0034602 k( 6) = ( 0.0625000 -0.0389926 -0.0271764), wk = 0.0034602 k( 7) = ( 0.0750000 -0.0467911 -0.0326117), wk = 0.0034602 k( 8) = ( 0.0875000 -0.0545896 -0.0380470), wk = 0.0034602 k( 9) = ( 0.1000000 -0.0623881 -0.0434823), wk = 0.0034602 k( 10) = ( 0.1125000 -0.0701866 -0.0489176), wk = 0.0034602 k( 11) = ( 0.1250000 -0.0779851 -0.0543529), wk = 0.0034602 k( 12) = ( 0.1375000 -0.0857837 -0.0597882), wk = 0.0034602 k( 13) = ( 0.1500000 -0.0935822 -0.0652234), wk = 0.0034602 k( 14) = ( 0.1625000 -0.1013807 -0.0706587), wk = 0.0034602 k( 15) = ( 0.1750000 -0.1091792 -0.0760940), wk = 0.0034602 k( 16) = ( 0.1875000 -0.1169777 -0.0815293), wk = 0.0034602 k( 17) = ( 0.2000000 -0.1247762 -0.0869646), wk = 0.0034602 k( 18) = ( 0.2125000 -0.1325747 -0.0923999), wk = 0.0034602 k( 19) = ( 0.2250000 -0.1403732 -0.0978352), wk = 0.0034602 k( 20) = ( 0.2375000 -0.1481718 -0.1032704), wk = 0.0034602 k( 21) = ( 0.2500000 -0.1559703 -0.1087057), wk = 0.0034602 k( 22) = ( 0.2625000 -0.1637688 -0.1141410), wk = 0.0034602 k( 23) = ( 0.2750000 -0.1715673 -0.1195763), wk = 0.0034602 k( 24) = ( 0.2875000 -0.1793658 -0.1250116), wk = 0.0034602 k( 25) = ( 0.3000000 -0.1871643 -0.1304469), wk = 0.0034602 k( 26) = ( 0.3125000 -0.1949628 -0.1358822), wk = 0.0034602 k( 27) = ( 0.3250000 -0.2027614 -0.1413175), wk = 0.0034602 k( 28) = ( 0.3375000 -0.2105599 -0.1467527), wk = 0.0034602 k( 29) = ( 0.3500000 -0.2183584 -0.1521880), wk = 0.0034602 k( 30) = ( 0.3625000 -0.2261569 -0.1576233), wk = 0.0034602 k( 31) = ( 0.3750000 -0.2339554 -0.1630586), wk = 0.0034602 k( 32) = ( 0.3875000 -0.2417539 -0.1684939), wk = 0.0034602 k( 33) = ( 0.4000000 -0.2495524 -0.1739292), wk = 0.0034602 k( 34) = ( 0.4125000 -0.2573510 -0.1793645), wk = 0.0034602 k( 35) = ( 0.4250000 -0.2651495 -0.1847997), wk = 0.0034602 k( 36) = ( 0.4375000 -0.2729480 -0.1902350), wk = 0.0034602 k( 37) = ( 0.4500000 -0.2807465 -0.1956703), wk = 0.0034602 k( 38) = ( 0.4625000 -0.2885450 -0.2011056), wk = 0.0034602 k( 39) = ( 0.4750000 -0.2963435 -0.2065409), wk = 0.0034602 k( 40) = ( 0.4875000 -0.3041420 -0.2119762), wk = 0.0034602 k( 41) = ( 0.5000000 -0.3119406 -0.2174115), wk = 0.0034602 k( 42) = ( 0.5000000 -0.3119406 -0.2174115), wk = 0.0034602 k( 43) = ( 0.5000000 -0.3029946 -0.2302471), wk = 0.0034602 k( 44) = ( 0.5000000 -0.2940486 -0.2430827), wk = 0.0034602 k( 45) = ( 0.5000000 -0.2851026 -0.2559184), wk = 0.0034602 k( 46) = ( 0.5000000 -0.2761566 -0.2687540), wk = 0.0034602 k( 47) = ( 0.5000000 -0.2672107 -0.2815896), wk = 0.0034602 k( 48) = ( 0.5000000 -0.2582647 -0.2944253), wk = 0.0034602 k( 49) = ( 0.5000000 -0.2493187 -0.3072609), wk = 0.0034602 k( 50) = ( 0.5000000 -0.2403727 -0.3200966), wk = 0.0034602 k( 51) = ( 0.5000000 -0.2314267 -0.3329322), wk = 0.0034602 k( 52) = ( 0.5000000 -0.2224807 -0.3457678), wk = 0.0034602 k( 53) = ( 0.5000000 -0.2135348 -0.3586035), wk = 0.0034602 k( 54) = ( 0.5000000 -0.2045888 -0.3714391), wk = 0.0034602 k( 55) = ( 0.5000000 -0.1956428 -0.3842747), wk = 0.0034602 k( 56) = ( 0.5000000 -0.1866968 -0.3971104), wk = 0.0034602 k( 57) = ( 0.5000000 -0.1777508 -0.4099460), wk = 0.0034602 k( 58) = ( 0.5000000 -0.1688049 -0.4227816), wk = 0.0034602 k( 59) = ( 0.5000000 -0.1598589 -0.4356173), wk = 0.0034602 k( 60) = ( 0.5000000 -0.1509129 -0.4484529), wk = 0.0034602 k( 61) = ( 0.5000000 -0.1419669 -0.4612885), wk = 0.0034602 k( 62) = ( 0.5000000 -0.1330209 -0.4741242), wk = 0.0034602 k( 63) = ( 0.5000000 -0.1240750 -0.4869598), wk = 0.0034602 k( 64) = ( 0.5000000 -0.1151290 -0.4997954), wk = 0.0034602 k( 65) = ( 0.5000000 -0.1061830 -0.5126311), wk = 0.0034602 k( 66) = ( 0.5000000 -0.0972370 -0.5254667), wk = 0.0034602 k( 67) = ( 0.5000000 -0.0882910 -0.5383023), wk = 0.0034602 k( 68) = ( 0.5000000 -0.0793451 -0.5511380), wk = 0.0034602 k( 69) = ( 0.5000000 -0.0703991 -0.5639736), wk = 0.0034602 k( 70) = ( 0.5000000 -0.0614531 -0.5768092), wk = 0.0034602 k( 71) = ( 0.5000000 -0.0525071 -0.5896449), wk = 0.0034602 k( 72) = ( 0.5000000 -0.0435611 -0.6024805), wk = 0.0034602 k( 73) = ( 0.5000000 -0.0346151 -0.6153161), wk = 0.0034602 k( 74) = ( 0.5000000 -0.0256692 -0.6281518), wk = 0.0034602 k( 75) = ( 0.7571203 0.1169745 -0.2414941), wk = 0.0034602 k( 76) = ( 0.7493288 0.1218354 -0.2283177), wk = 0.0034602 k( 77) = ( 0.7415372 0.1266964 -0.2151412), wk = 0.0034602 k( 78) = ( 0.7337457 0.1315574 -0.2019647), wk = 0.0034602 k( 79) = ( 0.7259542 0.1364184 -0.1887883), wk = 0.0034602 k( 80) = ( 0.7181627 0.1412794 -0.1756118), wk = 0.0034602 k( 81) = ( 0.7103711 0.1461404 -0.1624354), wk = 0.0034602 k( 82) = ( 0.7025796 0.1510014 -0.1492589), wk = 0.0034602 k( 83) = ( 0.6947881 0.1558623 -0.1360825), wk = 0.0034602 k( 84) = ( 0.6869966 0.1607233 -0.1229060), wk = 0.0034602 k( 85) = ( 0.6792050 0.1655843 -0.1097296), wk = 0.0034602 k( 86) = ( 0.6714135 0.1704453 -0.0965531), wk = 0.0034602 k( 87) = ( 0.6636220 0.1753063 -0.0833767), wk = 0.0034602 k( 88) = ( 0.6558305 0.1801673 -0.0702002), wk = 0.0034602 k( 89) = ( 0.6480390 0.1850282 -0.0570238), wk = 0.0034602 k( 90) = ( 0.6402474 0.1898892 -0.0438473), wk = 0.0034602 k( 91) = ( 0.6324559 0.1947502 -0.0306709), wk = 0.0034602 k( 92) = ( 0.6246644 0.1996112 -0.0174944), wk = 0.0034602 k( 93) = ( 0.6168729 0.2044722 -0.0043180), wk = 0.0034602 k( 94) = ( 0.6090813 0.2093332 0.0088585), wk = 0.0034602 k( 95) = ( 0.6012898 0.2141942 0.0220350), wk = 0.0034602 k( 96) = ( 0.5934983 0.2190551 0.0352114), wk = 0.0034602 k( 97) = ( 0.5857068 0.2239161 0.0483879), wk = 0.0034602 k( 98) = ( 0.5779152 0.2287771 0.0615643), wk = 0.0034602 k( 99) = ( 0.5701237 0.2336381 0.0747408), wk = 0.0034602 k( 100) = ( 0.5623322 0.2384991 0.0879172), wk = 0.0034602 k( 101) = ( 0.5545407 0.2433601 0.1010937), wk = 0.0034602 k( 102) = ( 0.5467491 0.2482210 0.1142701), wk = 0.0034602 k( 103) = ( 0.5389576 0.2530820 0.1274466), wk = 0.0034602 k( 104) = ( 0.5311661 0.2579430 0.1406230), wk = 0.0034602 k( 105) = ( 0.5233746 0.2628040 0.1537995), wk = 0.0034602 k( 106) = ( 0.5155831 0.2676650 0.1669759), wk = 0.0034602 k( 107) = ( 0.5077915 0.2725260 0.1801524), wk = 0.0034602 k( 108) = ( 0.5000000 0.2773870 0.1933288), wk = 0.0034602 k( 109) = ( 0.5000000 0.2773870 0.1933288), wk = 0.0034602 k( 110) = ( 0.4868421 0.2700873 0.1882412), wk = 0.0034602 k( 111) = ( 0.4736842 0.2627876 0.1831536), wk = 0.0034602 k( 112) = ( 0.4605263 0.2554880 0.1780660), wk = 0.0034602 k( 113) = ( 0.4473684 0.2481883 0.1729784), wk = 0.0034602 k( 114) = ( 0.4342105 0.2408887 0.1678908), wk = 0.0034602 k( 115) = ( 0.4210526 0.2335890 0.1628032), wk = 0.0034602 k( 116) = ( 0.4078947 0.2262894 0.1577156), wk = 0.0034602 k( 117) = ( 0.3947368 0.2189897 0.1526280), wk = 0.0034602 k( 118) = ( 0.3815789 0.2116900 0.1475404), wk = 0.0034602 k( 119) = ( 0.3684211 0.2043904 0.1424528), wk = 0.0034602 k( 120) = ( 0.3552632 0.1970907 0.1373652), wk = 0.0034602 k( 121) = ( 0.3421053 0.1897911 0.1322776), wk = 0.0034602 k( 122) = ( 0.3289474 0.1824914 0.1271900), wk = 0.0034602 k( 123) = ( 0.3157895 0.1751918 0.1221024), wk = 0.0034602 k( 124) = ( 0.3026316 0.1678921 0.1170148), wk = 0.0034602 k( 125) = ( 0.2894737 0.1605924 0.1119272), wk = 0.0034602 k( 126) = ( 0.2763158 0.1532928 0.1068396), wk = 0.0034602 k( 127) = ( 0.2631579 0.1459931 0.1017520), wk = 0.0034602 k( 128) = ( 0.2500000 0.1386935 0.0966644), wk = 0.0034602 k( 129) = ( 0.2368421 0.1313938 0.0915768), wk = 0.0034602 k( 130) = ( 0.2236842 0.1240942 0.0864892), wk = 0.0034602 k( 131) = ( 0.2105263 0.1167945 0.0814016), wk = 0.0034602 k( 132) = ( 0.1973684 0.1094948 0.0763140), wk = 0.0034602 k( 133) = ( 0.1842105 0.1021952 0.0712264), wk = 0.0034602 k( 134) = ( 0.1710526 0.0948955 0.0661388), wk = 0.0034602 k( 135) = ( 0.1578947 0.0875959 0.0610512), wk = 0.0034602 k( 136) = ( 0.1447368 0.0802962 0.0559636), wk = 0.0034602 k( 137) = ( 0.1315790 0.0729966 0.0508760), wk = 0.0034602 k( 138) = ( 0.1184210 0.0656969 0.0457884), wk = 0.0034602 k( 139) = ( 0.1052632 0.0583973 0.0407008), wk = 0.0034602 k( 140) = ( 0.0921053 0.0510976 0.0356132), wk = 0.0034602 k( 141) = ( 0.0789474 0.0437979 0.0305256), wk = 0.0034602 k( 142) = ( 0.0657895 0.0364983 0.0254380), wk = 0.0034602 k( 143) = ( 0.0526316 0.0291986 0.0203504), wk = 0.0034602 k( 144) = ( 0.0394737 0.0218990 0.0152628), wk = 0.0034602 k( 145) = ( 0.0263158 0.0145993 0.0101752), wk = 0.0034602 k( 146) = ( 0.0131579 0.0072997 0.0050876), wk = 0.0034602 k( 147) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 149) = ( 0.0077383 -0.0048278 -0.0130865), wk = 0.0034602 k( 150) = ( 0.0154767 -0.0096556 -0.0261730), wk = 0.0034602 k( 151) = ( 0.0232150 -0.0144834 -0.0392595), wk = 0.0034602 k( 152) = ( 0.0309533 -0.0193112 -0.0523460), wk = 0.0034602 k( 153) = ( 0.0386917 -0.0241390 -0.0654325), wk = 0.0034602 k( 154) = ( 0.0464300 -0.0289668 -0.0785190), wk = 0.0034602 k( 155) = ( 0.0541683 -0.0337946 -0.0916055), wk = 0.0034602 k( 156) = ( 0.0619066 -0.0386224 -0.1046920), wk = 0.0034602 k( 157) = ( 0.0696450 -0.0434502 -0.1177785), wk = 0.0034602 k( 158) = ( 0.0773833 -0.0482780 -0.1308649), wk = 0.0034602 k( 159) = ( 0.0851216 -0.0531058 -0.1439514), wk = 0.0034602 k( 160) = ( 0.0928600 -0.0579336 -0.1570379), wk = 0.0034602 k( 161) = ( 0.1005983 -0.0627614 -0.1701244), wk = 0.0034602 k( 162) = ( 0.1083366 -0.0675892 -0.1832109), wk = 0.0034602 k( 163) = ( 0.1160749 -0.0724170 -0.1962974), wk = 0.0034602 k( 164) = ( 0.1238133 -0.0772448 -0.2093839), wk = 0.0034602 k( 165) = ( 0.1315516 -0.0820726 -0.2224704), wk = 0.0034602 k( 166) = ( 0.1392899 -0.0869004 -0.2355569), wk = 0.0034602 k( 167) = ( 0.1470283 -0.0917282 -0.2486434), wk = 0.0034602 k( 168) = ( 0.1547666 -0.0965560 -0.2617299), wk = 0.0034602 k( 169) = ( 0.1625049 -0.1013838 -0.2748164), wk = 0.0034602 k( 170) = ( 0.1702433 -0.1062116 -0.2879029), wk = 0.0034602 k( 171) = ( 0.1779816 -0.1110394 -0.3009894), wk = 0.0034602 k( 172) = ( 0.1857199 -0.1158672 -0.3140759), wk = 0.0034602 k( 173) = ( 0.1934583 -0.1206950 -0.3271624), wk = 0.0034602 k( 174) = ( 0.2011966 -0.1255228 -0.3402489), wk = 0.0034602 k( 175) = ( 0.2089349 -0.1303505 -0.3533354), wk = 0.0034602 k( 176) = ( 0.2166733 -0.1351783 -0.3664219), wk = 0.0034602 k( 177) = ( 0.2244116 -0.1400061 -0.3795084), wk = 0.0034602 k( 178) = ( 0.2321499 -0.1448339 -0.3925949), wk = 0.0034602 k( 179) = ( 0.2398882 -0.1496617 -0.4056814), wk = 0.0034602 k( 180) = ( 0.2476266 -0.1544895 -0.4187679), wk = 0.0034602 k( 181) = ( 0.2553649 -0.1593173 -0.4318543), wk = 0.0034602 k( 182) = ( 0.2631032 -0.1641451 -0.4449408), wk = 0.0034602 k( 183) = ( 0.2708416 -0.1689729 -0.4580273), wk = 0.0034602 k( 184) = ( 0.2785799 -0.1738007 -0.4711138), wk = 0.0034602 k( 185) = ( 0.2863182 -0.1786285 -0.4842003), wk = 0.0034602 k( 186) = ( 0.2940566 -0.1834563 -0.4972868), wk = 0.0034602 k( 187) = ( 0.3017949 -0.1882841 -0.5103733), wk = 0.0034602 k( 188) = ( 0.3095332 -0.1931119 -0.5234598), wk = 0.0034602 k( 189) = ( 0.3172715 -0.1979397 -0.5365463), wk = 0.0034602 k( 190) = ( 0.3250099 -0.2027675 -0.5496328), wk = 0.0034602 k( 191) = ( 0.3327482 -0.2075953 -0.5627193), wk = 0.0034602 k( 192) = ( 0.3404865 -0.2124231 -0.5758058), wk = 0.0034602 k( 193) = ( 0.3482249 -0.2172509 -0.5888923), wk = 0.0034602 k( 194) = ( 0.3559632 -0.2220787 -0.6019788), wk = 0.0034602 k( 195) = ( 0.3637015 -0.2269065 -0.6150653), wk = 0.0034602 k( 196) = ( 0.3714399 -0.2317343 -0.6281518), wk = 0.0034602 k( 197) = ( 0.6285601 0.0456526 -0.4348229), wk = 0.0034602 k( 198) = ( 0.6209978 0.0592841 -0.4348229), wk = 0.0034602 k( 199) = ( 0.6134354 0.0729155 -0.4348229), wk = 0.0034602 k( 200) = ( 0.6058731 0.0865469 -0.4348229), wk = 0.0034602 k( 201) = ( 0.5983107 0.1001784 -0.4348229), wk = 0.0034602 k( 202) = ( 0.5907483 0.1138098 -0.4348229), wk = 0.0034602 k( 203) = ( 0.5831860 0.1274412 -0.4348229), wk = 0.0034602 k( 204) = ( 0.5756236 0.1410726 -0.4348229), wk = 0.0034602 k( 205) = ( 0.5680612 0.1547041 -0.4348229), wk = 0.0034602 k( 206) = ( 0.5604989 0.1683355 -0.4348229), wk = 0.0034602 k( 207) = ( 0.5529365 0.1819669 -0.4348229), wk = 0.0034602 k( 208) = ( 0.5453742 0.1955984 -0.4348229), wk = 0.0034602 k( 209) = ( 0.5378118 0.2092298 -0.4348229), wk = 0.0034602 k( 210) = ( 0.5302495 0.2228612 -0.4348229), wk = 0.0034602 k( 211) = ( 0.5226871 0.2364927 -0.4348229), wk = 0.0034602 k( 212) = ( 0.5151247 0.2501241 -0.4348229), wk = 0.0034602 k( 213) = ( 0.5075624 0.2637555 -0.4348229), wk = 0.0034602 k( 214) = ( 0.5000000 0.2773870 -0.4348229), wk = 0.0034602 k( 215) = ( 0.5000000 0.2773870 -0.4348229), wk = 0.0034602 k( 216) = ( 0.5080350 0.2818446 -0.4227399), wk = 0.0034602 k( 217) = ( 0.5160700 0.2863022 -0.4106568), wk = 0.0034602 k( 218) = ( 0.5241050 0.2907598 -0.3985738), wk = 0.0034602 k( 219) = ( 0.5321400 0.2952174 -0.3864907), wk = 0.0034602 k( 220) = ( 0.5401750 0.2996750 -0.3744077), wk = 0.0034602 k( 221) = ( 0.5482101 0.3041326 -0.3623246), wk = 0.0034602 k( 222) = ( 0.5562451 0.3085902 -0.3502416), wk = 0.0034602 k( 223) = ( 0.5642801 0.3130479 -0.3381585), wk = 0.0034602 k( 224) = ( 0.5723151 0.3175055 -0.3260755), wk = 0.0034602 k( 225) = ( 0.5803501 0.3219631 -0.3139924), wk = 0.0034602 k( 226) = ( 0.5883851 0.3264207 -0.3019094), wk = 0.0034602 k( 227) = ( 0.5964201 0.3308783 -0.2898263), wk = 0.0034602 k( 228) = ( 0.6044551 0.3353359 -0.2777433), wk = 0.0034602 k( 229) = ( 0.6124901 0.3397935 -0.2656602), wk = 0.0034602 k( 230) = ( 0.6205251 0.3442512 -0.2535772), wk = 0.0034602 k( 231) = ( 0.6285601 0.3487088 -0.2414941), wk = 0.0034602 k( 232) = ( 0.6285601 0.3487088 -0.2414941), wk = 0.0034602 k( 233) = ( 0.6241270 0.3462494 -0.2265002), wk = 0.0034602 k( 234) = ( 0.6196939 0.3437900 -0.2115063), wk = 0.0034602 k( 235) = ( 0.6152608 0.3413306 -0.1965124), wk = 0.0034602 k( 236) = ( 0.6108277 0.3388713 -0.1815185), wk = 0.0034602 k( 237) = ( 0.6063946 0.3364119 -0.1665246), wk = 0.0034602 k( 238) = ( 0.6019615 0.3339525 -0.1515307), wk = 0.0034602 k( 239) = ( 0.5975284 0.3314932 -0.1365368), wk = 0.0034602 k( 240) = ( 0.5930953 0.3290338 -0.1215430), wk = 0.0034602 k( 241) = ( 0.5886622 0.3265744 -0.1065491), wk = 0.0034602 k( 242) = ( 0.5842291 0.3241150 -0.0915552), wk = 0.0034602 k( 243) = ( 0.5797959 0.3216557 -0.0765613), wk = 0.0034602 k( 244) = ( 0.5753628 0.3191963 -0.0615674), wk = 0.0034602 k( 245) = ( 0.5709297 0.3167369 -0.0465735), wk = 0.0034602 k( 246) = ( 0.5664966 0.3142775 -0.0315796), wk = 0.0034602 k( 247) = ( 0.5620635 0.3118182 -0.0165857), wk = 0.0034602 k( 248) = ( 0.5576304 0.3093588 -0.0015918), wk = 0.0034602 k( 249) = ( 0.5531973 0.3068994 0.0134021), wk = 0.0034602 k( 250) = ( 0.5487642 0.3044401 0.0283960), wk = 0.0034602 k( 251) = ( 0.5443311 0.3019807 0.0433899), wk = 0.0034602 k( 252) = ( 0.5398980 0.2995213 0.0583838), wk = 0.0034602 k( 253) = ( 0.5354649 0.2970619 0.0733777), wk = 0.0034602 k( 254) = ( 0.5310318 0.2946026 0.0883716), wk = 0.0034602 k( 255) = ( 0.5265986 0.2921432 0.1033655), wk = 0.0034602 k( 256) = ( 0.5221655 0.2896838 0.1183594), wk = 0.0034602 k( 257) = ( 0.5177324 0.2872244 0.1333533), wk = 0.0034602 k( 258) = ( 0.5132993 0.2847651 0.1483472), wk = 0.0034602 k( 259) = ( 0.5088662 0.2823057 0.1633411), wk = 0.0034602 k( 260) = ( 0.5044331 0.2798463 0.1783349), wk = 0.0034602 k( 261) = ( 0.5000000 0.2773870 0.1933288), wk = 0.0034602 k( 262) = ( 0.5000000 -0.3119406 -0.2174115), wk = 0.0034602 k( 263) = ( 0.5095230 -0.3016670 -0.2102511), wk = 0.0034602 k( 264) = ( 0.5190459 -0.2913934 -0.2030908), wk = 0.0034602 k( 265) = ( 0.5285689 -0.2811198 -0.1959305), wk = 0.0034602 k( 266) = ( 0.5380919 -0.2708462 -0.1887702), wk = 0.0034602 k( 267) = ( 0.5476149 -0.2605726 -0.1816098), wk = 0.0034602 k( 268) = ( 0.5571378 -0.2502990 -0.1744495), wk = 0.0034602 k( 269) = ( 0.5666608 -0.2400254 -0.1672892), wk = 0.0034602 k( 270) = ( 0.5761838 -0.2297518 -0.1601289), wk = 0.0034602 k( 271) = ( 0.5857068 -0.2194782 -0.1529685), wk = 0.0034602 k( 272) = ( 0.5952297 -0.2092046 -0.1458082), wk = 0.0034602 k( 273) = ( 0.6047527 -0.1989311 -0.1386479), wk = 0.0034602 k( 274) = ( 0.6142757 -0.1886575 -0.1314875), wk = 0.0034602 k( 275) = ( 0.6237987 -0.1783839 -0.1243272), wk = 0.0034602 k( 276) = ( 0.6333216 -0.1681103 -0.1171669), wk = 0.0034602 k( 277) = ( 0.6428446 -0.1578367 -0.1100066), wk = 0.0034602 k( 278) = ( 0.6523676 -0.1475631 -0.1028462), wk = 0.0034602 k( 279) = ( 0.6618905 -0.1372895 -0.0956859), wk = 0.0034602 k( 280) = ( 0.6714135 -0.1270159 -0.0885256), wk = 0.0034602 k( 281) = ( 0.6809365 -0.1167423 -0.0813652), wk = 0.0034602 k( 282) = ( 0.6904595 -0.1064687 -0.0742049), wk = 0.0034602 k( 283) = ( 0.6999825 -0.0961952 -0.0670446), wk = 0.0034602 k( 284) = ( 0.7095054 -0.0859215 -0.0598843), wk = 0.0034602 k( 285) = ( 0.7190284 -0.0756480 -0.0527239), wk = 0.0034602 k( 286) = ( 0.7285514 -0.0653744 -0.0455636), wk = 0.0034602 k( 287) = ( 0.7380743 -0.0551008 -0.0384033), wk = 0.0034602 k( 288) = ( 0.7475973 -0.0448272 -0.0312430), wk = 0.0034602 k( 289) = ( 0.7571203 -0.0345536 -0.0240826), wk = 0.0034602 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 2) = ( 0.0125000 0.0000000 0.0000000), wk = 0.0034602 k( 3) = ( 0.0250000 0.0000000 0.0000000), wk = 0.0034602 k( 4) = ( 0.0375000 0.0000000 0.0000000), wk = 0.0034602 k( 5) = ( 0.0500000 0.0000000 0.0000000), wk = 0.0034602 k( 6) = ( 0.0625000 0.0000000 0.0000000), wk = 0.0034602 k( 7) = ( 0.0750000 0.0000000 0.0000000), wk = 0.0034602 k( 8) = ( 0.0875000 0.0000000 0.0000000), wk = 0.0034602 k( 9) = ( 0.1000000 0.0000000 0.0000000), wk = 0.0034602 k( 10) = ( 0.1125000 0.0000000 0.0000000), wk = 0.0034602 k( 11) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0034602 k( 12) = ( 0.1375000 0.0000000 0.0000000), wk = 0.0034602 k( 13) = ( 0.1500000 0.0000000 0.0000000), wk = 0.0034602 k( 14) = ( 0.1625000 0.0000000 0.0000000), wk = 0.0034602 k( 15) = ( 0.1750000 0.0000000 0.0000000), wk = 0.0034602 k( 16) = ( 0.1875000 0.0000000 -0.0000000), wk = 0.0034602 k( 17) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0034602 k( 18) = ( 0.2125000 0.0000000 0.0000000), wk = 0.0034602 k( 19) = ( 0.2250000 0.0000000 0.0000000), wk = 0.0034602 k( 20) = ( 0.2375000 0.0000000 0.0000000), wk = 0.0034602 k( 21) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0034602 k( 22) = ( 0.2625000 0.0000000 0.0000000), wk = 0.0034602 k( 23) = ( 0.2750000 0.0000000 0.0000000), wk = 0.0034602 k( 24) = ( 0.2875000 0.0000000 0.0000000), wk = 0.0034602 k( 25) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0034602 k( 26) = ( 0.3125000 0.0000000 0.0000000), wk = 0.0034602 k( 27) = ( 0.3250000 0.0000000 0.0000000), wk = 0.0034602 k( 28) = ( 0.3375000 0.0000000 0.0000000), wk = 0.0034602 k( 29) = ( 0.3500000 0.0000000 0.0000000), wk = 0.0034602 k( 30) = ( 0.3625000 0.0000000 0.0000000), wk = 0.0034602 k( 31) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0034602 k( 32) = ( 0.3875000 0.0000000 0.0000000), wk = 0.0034602 k( 33) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0034602 k( 34) = ( 0.4125000 0.0000000 0.0000000), wk = 0.0034602 k( 35) = ( 0.4250000 0.0000000 0.0000000), wk = 0.0034602 k( 36) = ( 0.4375000 0.0000000 0.0000000), wk = 0.0034602 k( 37) = ( 0.4500000 0.0000000 0.0000000), wk = 0.0034602 k( 38) = ( 0.4625000 0.0000000 -0.0000000), wk = 0.0034602 k( 39) = ( 0.4750000 0.0000000 0.0000000), wk = 0.0034602 k( 40) = ( 0.4875000 0.0000000 0.0000000), wk = 0.0034602 k( 41) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034602 k( 42) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034602 k( 43) = ( 0.5000000 0.0075900 -0.0075900), wk = 0.0034602 k( 44) = ( 0.5000000 0.0151800 -0.0151800), wk = 0.0034602 k( 45) = ( 0.5000000 0.0227700 -0.0227700), wk = 0.0034602 k( 46) = ( 0.5000000 0.0303600 -0.0303600), wk = 0.0034602 k( 47) = ( 0.5000000 0.0379500 -0.0379499), wk = 0.0034602 k( 48) = ( 0.5000000 0.0455400 -0.0455399), wk = 0.0034602 k( 49) = ( 0.5000000 0.0531299 -0.0531299), wk = 0.0034602 k( 50) = ( 0.5000000 0.0607199 -0.0607199), wk = 0.0034602 k( 51) = ( 0.5000000 0.0683099 -0.0683099), wk = 0.0034602 k( 52) = ( 0.5000000 0.0758999 -0.0758999), wk = 0.0034602 k( 53) = ( 0.5000000 0.0834899 -0.0834899), wk = 0.0034602 k( 54) = ( 0.5000000 0.0910799 -0.0910799), wk = 0.0034602 k( 55) = ( 0.5000000 0.0986699 -0.0986699), wk = 0.0034602 k( 56) = ( 0.5000000 0.1062599 -0.1062599), wk = 0.0034602 k( 57) = ( 0.5000000 0.1138499 -0.1138499), wk = 0.0034602 k( 58) = ( 0.5000000 0.1214399 -0.1214398), wk = 0.0034602 k( 59) = ( 0.5000000 0.1290298 -0.1290298), wk = 0.0034602 k( 60) = ( 0.5000000 0.1366198 -0.1366198), wk = 0.0034602 k( 61) = ( 0.5000000 0.1442098 -0.1442098), wk = 0.0034602 k( 62) = ( 0.5000000 0.1517998 -0.1517998), wk = 0.0034602 k( 63) = ( 0.5000000 0.1593898 -0.1593898), wk = 0.0034602 k( 64) = ( 0.5000000 0.1669798 -0.1669798), wk = 0.0034602 k( 65) = ( 0.5000000 0.1745698 -0.1745698), wk = 0.0034602 k( 66) = ( 0.5000000 0.1821598 -0.1821598), wk = 0.0034602 k( 67) = ( 0.5000000 0.1897498 -0.1897498), wk = 0.0034602 k( 68) = ( 0.5000000 0.1973398 -0.1973398), wk = 0.0034602 k( 69) = ( 0.5000000 0.2049297 -0.2049297), wk = 0.0034602 k( 70) = ( 0.5000000 0.2125197 -0.2125197), wk = 0.0034602 k( 71) = ( 0.5000000 0.2201097 -0.2201097), wk = 0.0034602 k( 72) = ( 0.5000000 0.2276997 -0.2276997), wk = 0.0034602 k( 73) = ( 0.5000000 0.2352897 -0.2352897), wk = 0.0034602 k( 74) = ( 0.5000000 0.2428797 -0.2428797), wk = 0.0034602 k( 75) = ( 0.7571203 0.5000000 0.2428797), wk = 0.0034602 k( 76) = ( 0.7493288 0.5000000 0.2506712), wk = 0.0034602 k( 77) = ( 0.7415372 0.5000000 0.2584628), wk = 0.0034602 k( 78) = ( 0.7337457 0.5000000 0.2662543), wk = 0.0034602 k( 79) = ( 0.7259542 0.5000000 0.2740458), wk = 0.0034602 k( 80) = ( 0.7181627 0.5000000 0.2818373), wk = 0.0034602 k( 81) = ( 0.7103711 0.5000000 0.2896288), wk = 0.0034602 k( 82) = ( 0.7025796 0.5000000 0.2974204), wk = 0.0034602 k( 83) = ( 0.6947881 0.5000000 0.3052119), wk = 0.0034602 k( 84) = ( 0.6869966 0.5000000 0.3130034), wk = 0.0034602 k( 85) = ( 0.6792050 0.5000000 0.3207950), wk = 0.0034602 k( 86) = ( 0.6714135 0.5000000 0.3285865), wk = 0.0034602 k( 87) = ( 0.6636220 0.5000000 0.3363780), wk = 0.0034602 k( 88) = ( 0.6558305 0.5000000 0.3441695), wk = 0.0034602 k( 89) = ( 0.6480390 0.5000000 0.3519610), wk = 0.0034602 k( 90) = ( 0.6402474 0.5000000 0.3597526), wk = 0.0034602 k( 91) = ( 0.6324559 0.5000000 0.3675441), wk = 0.0034602 k( 92) = ( 0.6246644 0.5000000 0.3753356), wk = 0.0034602 k( 93) = ( 0.6168729 0.5000000 0.3831271), wk = 0.0034602 k( 94) = ( 0.6090813 0.5000000 0.3909187), wk = 0.0034602 k( 95) = ( 0.6012898 0.5000000 0.3987102), wk = 0.0034602 k( 96) = ( 0.5934983 0.5000000 0.4065017), wk = 0.0034602 k( 97) = ( 0.5857068 0.5000000 0.4142932), wk = 0.0034602 k( 98) = ( 0.5779152 0.5000000 0.4220848), wk = 0.0034602 k( 99) = ( 0.5701237 0.5000000 0.4298763), wk = 0.0034602 k( 100) = ( 0.5623322 0.5000000 0.4376678), wk = 0.0034602 k( 101) = ( 0.5545407 0.5000000 0.4454593), wk = 0.0034602 k( 102) = ( 0.5467491 0.5000000 0.4532509), wk = 0.0034602 k( 103) = ( 0.5389576 0.5000000 0.4610424), wk = 0.0034602 k( 104) = ( 0.5311661 0.5000000 0.4688339), wk = 0.0034602 k( 105) = ( 0.5233746 0.5000000 0.4766254), wk = 0.0034602 k( 106) = ( 0.5155831 0.5000000 0.4844170), wk = 0.0034602 k( 107) = ( 0.5077915 0.5000000 0.4922085), wk = 0.0034602 k( 108) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034602 k( 109) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034602 k( 110) = ( 0.4868421 0.4868421 0.4868421), wk = 0.0034602 k( 111) = ( 0.4736842 0.4736842 0.4736842), wk = 0.0034602 k( 112) = ( 0.4605263 0.4605263 0.4605263), wk = 0.0034602 k( 113) = ( 0.4473684 0.4473684 0.4473684), wk = 0.0034602 k( 114) = ( 0.4342105 0.4342105 0.4342105), wk = 0.0034602 k( 115) = ( 0.4210526 0.4210526 0.4210526), wk = 0.0034602 k( 116) = ( 0.4078947 0.4078947 0.4078947), wk = 0.0034602 k( 117) = ( 0.3947368 0.3947368 0.3947368), wk = 0.0034602 k( 118) = ( 0.3815789 0.3815789 0.3815790), wk = 0.0034602 k( 119) = ( 0.3684211 0.3684211 0.3684211), wk = 0.0034602 k( 120) = ( 0.3552632 0.3552632 0.3552632), wk = 0.0034602 k( 121) = ( 0.3421053 0.3421053 0.3421053), wk = 0.0034602 k( 122) = ( 0.3289474 0.3289474 0.3289474), wk = 0.0034602 k( 123) = ( 0.3157895 0.3157895 0.3157895), wk = 0.0034602 k( 124) = ( 0.3026316 0.3026316 0.3026316), wk = 0.0034602 k( 125) = ( 0.2894737 0.2894737 0.2894737), wk = 0.0034602 k( 126) = ( 0.2763158 0.2763158 0.2763158), wk = 0.0034602 k( 127) = ( 0.2631579 0.2631579 0.2631579), wk = 0.0034602 k( 128) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0034602 k( 129) = ( 0.2368421 0.2368421 0.2368421), wk = 0.0034602 k( 130) = ( 0.2236842 0.2236842 0.2236842), wk = 0.0034602 k( 131) = ( 0.2105263 0.2105263 0.2105263), wk = 0.0034602 k( 132) = ( 0.1973684 0.1973684 0.1973684), wk = 0.0034602 k( 133) = ( 0.1842105 0.1842105 0.1842105), wk = 0.0034602 k( 134) = ( 0.1710526 0.1710526 0.1710526), wk = 0.0034602 k( 135) = ( 0.1578947 0.1578947 0.1578947), wk = 0.0034602 k( 136) = ( 0.1447368 0.1447368 0.1447368), wk = 0.0034602 k( 137) = ( 0.1315790 0.1315790 0.1315790), wk = 0.0034602 k( 138) = ( 0.1184210 0.1184210 0.1184210), wk = 0.0034602 k( 139) = ( 0.1052632 0.1052632 0.1052632), wk = 0.0034602 k( 140) = ( 0.0921053 0.0921053 0.0921053), wk = 0.0034602 k( 141) = ( 0.0789474 0.0789474 0.0789474), wk = 0.0034602 k( 142) = ( 0.0657895 0.0657895 0.0657895), wk = 0.0034602 k( 143) = ( 0.0526316 0.0526316 0.0526316), wk = 0.0034602 k( 144) = ( 0.0394737 0.0394737 0.0394737), wk = 0.0034602 k( 145) = ( 0.0263158 0.0263158 0.0263158), wk = 0.0034602 k( 146) = ( 0.0131579 0.0131579 0.0131579), wk = 0.0034602 k( 147) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 149) = ( 0.0077383 0.0000000 -0.0077383), wk = 0.0034602 k( 150) = ( 0.0154767 0.0000000 -0.0154767), wk = 0.0034602 k( 151) = ( 0.0232150 0.0000000 -0.0232150), wk = 0.0034602 k( 152) = ( 0.0309533 0.0000000 -0.0309533), wk = 0.0034602 k( 153) = ( 0.0386917 0.0000000 -0.0386917), wk = 0.0034602 k( 154) = ( 0.0464300 0.0000000 -0.0464300), wk = 0.0034602 k( 155) = ( 0.0541683 0.0000000 -0.0541683), wk = 0.0034602 k( 156) = ( 0.0619066 0.0000000 -0.0619066), wk = 0.0034602 k( 157) = ( 0.0696450 0.0000000 -0.0696450), wk = 0.0034602 k( 158) = ( 0.0773833 0.0000000 -0.0773833), wk = 0.0034602 k( 159) = ( 0.0851216 0.0000000 -0.0851216), wk = 0.0034602 k( 160) = ( 0.0928600 0.0000000 -0.0928600), wk = 0.0034602 k( 161) = ( 0.1005983 0.0000000 -0.1005983), wk = 0.0034602 k( 162) = ( 0.1083366 0.0000000 -0.1083366), wk = 0.0034602 k( 163) = ( 0.1160749 0.0000000 -0.1160749), wk = 0.0034602 k( 164) = ( 0.1238133 0.0000000 -0.1238133), wk = 0.0034602 k( 165) = ( 0.1315516 0.0000000 -0.1315516), wk = 0.0034602 k( 166) = ( 0.1392899 0.0000000 -0.1392899), wk = 0.0034602 k( 167) = ( 0.1470283 0.0000000 -0.1470283), wk = 0.0034602 k( 168) = ( 0.1547666 0.0000000 -0.1547666), wk = 0.0034602 k( 169) = ( 0.1625049 0.0000000 -0.1625049), wk = 0.0034602 k( 170) = ( 0.1702433 0.0000000 -0.1702433), wk = 0.0034602 k( 171) = ( 0.1779816 0.0000000 -0.1779816), wk = 0.0034602 k( 172) = ( 0.1857199 0.0000000 -0.1857199), wk = 0.0034602 k( 173) = ( 0.1934583 0.0000000 -0.1934583), wk = 0.0034602 k( 174) = ( 0.2011966 0.0000000 -0.2011966), wk = 0.0034602 k( 175) = ( 0.2089349 0.0000000 -0.2089349), wk = 0.0034602 k( 176) = ( 0.2166733 0.0000000 -0.2166733), wk = 0.0034602 k( 177) = ( 0.2244116 0.0000000 -0.2244116), wk = 0.0034602 k( 178) = ( 0.2321499 0.0000000 -0.2321499), wk = 0.0034602 k( 179) = ( 0.2398882 0.0000000 -0.2398882), wk = 0.0034602 k( 180) = ( 0.2476266 0.0000000 -0.2476266), wk = 0.0034602 k( 181) = ( 0.2553649 0.0000000 -0.2553649), wk = 0.0034602 k( 182) = ( 0.2631032 0.0000000 -0.2631032), wk = 0.0034602 k( 183) = ( 0.2708416 0.0000000 -0.2708416), wk = 0.0034602 k( 184) = ( 0.2785799 0.0000000 -0.2785799), wk = 0.0034602 k( 185) = ( 0.2863182 0.0000000 -0.2863182), wk = 0.0034602 k( 186) = ( 0.2940566 0.0000000 -0.2940566), wk = 0.0034602 k( 187) = ( 0.3017949 0.0000000 -0.3017949), wk = 0.0034602 k( 188) = ( 0.3095332 0.0000000 -0.3095332), wk = 0.0034602 k( 189) = ( 0.3172715 0.0000000 -0.3172715), wk = 0.0034602 k( 190) = ( 0.3250099 0.0000000 -0.3250099), wk = 0.0034602 k( 191) = ( 0.3327482 0.0000000 -0.3327482), wk = 0.0034602 k( 192) = ( 0.3404865 0.0000000 -0.3404865), wk = 0.0034602 k( 193) = ( 0.3482249 0.0000000 -0.3482249), wk = 0.0034602 k( 194) = ( 0.3559632 0.0000000 -0.3559632), wk = 0.0034602 k( 195) = ( 0.3637015 0.0000000 -0.3637015), wk = 0.0034602 k( 196) = ( 0.3714399 0.0000000 -0.3714399), wk = 0.0034602 k( 197) = ( 0.6285601 0.3714399 -0.0000000), wk = 0.0034602 k( 198) = ( 0.6209978 0.3790022 0.0000000), wk = 0.0034602 k( 199) = ( 0.6134354 0.3865646 0.0000000), wk = 0.0034602 k( 200) = ( 0.6058731 0.3941269 0.0000000), wk = 0.0034602 k( 201) = ( 0.5983107 0.4016893 -0.0000000), wk = 0.0034602 k( 202) = ( 0.5907483 0.4092517 -0.0000000), wk = 0.0034602 k( 203) = ( 0.5831860 0.4168140 -0.0000000), wk = 0.0034602 k( 204) = ( 0.5756236 0.4243764 -0.0000000), wk = 0.0034602 k( 205) = ( 0.5680612 0.4319387 -0.0000000), wk = 0.0034602 k( 206) = ( 0.5604989 0.4395011 -0.0000000), wk = 0.0034602 k( 207) = ( 0.5529365 0.4470635 0.0000000), wk = 0.0034602 k( 208) = ( 0.5453742 0.4546258 0.0000000), wk = 0.0034602 k( 209) = ( 0.5378118 0.4621882 0.0000000), wk = 0.0034602 k( 210) = ( 0.5302495 0.4697505 0.0000000), wk = 0.0034602 k( 211) = ( 0.5226871 0.4773129 -0.0000000), wk = 0.0034602 k( 212) = ( 0.5151247 0.4848753 0.0000000), wk = 0.0034602 k( 213) = ( 0.5075624 0.4924376 0.0000000), wk = 0.0034602 k( 214) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034602 k( 215) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034602 k( 216) = ( 0.5080350 0.5080350 0.0151800), wk = 0.0034602 k( 217) = ( 0.5160700 0.5160700 0.0303600), wk = 0.0034602 k( 218) = ( 0.5241050 0.5241050 0.0455400), wk = 0.0034602 k( 219) = ( 0.5321400 0.5321400 0.0607199), wk = 0.0034602 k( 220) = ( 0.5401750 0.5401750 0.0758999), wk = 0.0034602 k( 221) = ( 0.5482101 0.5482101 0.0910799), wk = 0.0034602 k( 222) = ( 0.5562451 0.5562451 0.1062599), wk = 0.0034602 k( 223) = ( 0.5642801 0.5642801 0.1214399), wk = 0.0034602 k( 224) = ( 0.5723151 0.5723151 0.1366198), wk = 0.0034602 k( 225) = ( 0.5803501 0.5803501 0.1517998), wk = 0.0034602 k( 226) = ( 0.5883851 0.5883851 0.1669798), wk = 0.0034602 k( 227) = ( 0.5964201 0.5964201 0.1821598), wk = 0.0034602 k( 228) = ( 0.6044551 0.6044551 0.1973398), wk = 0.0034602 k( 229) = ( 0.6124901 0.6124901 0.2125197), wk = 0.0034602 k( 230) = ( 0.6205251 0.6205251 0.2276997), wk = 0.0034602 k( 231) = ( 0.6285601 0.6285601 0.2428797), wk = 0.0034602 k( 232) = ( 0.6285601 0.6285601 0.2428797), wk = 0.0034602 k( 233) = ( 0.6241270 0.6241270 0.2517459), wk = 0.0034602 k( 234) = ( 0.6196939 0.6196939 0.2606121), wk = 0.0034602 k( 235) = ( 0.6152608 0.6152608 0.2694784), wk = 0.0034602 k( 236) = ( 0.6108277 0.6108277 0.2783446), wk = 0.0034602 k( 237) = ( 0.6063946 0.6063946 0.2872108), wk = 0.0034602 k( 238) = ( 0.6019615 0.6019615 0.2960770), wk = 0.0034602 k( 239) = ( 0.5975284 0.5975284 0.3049432), wk = 0.0034602 k( 240) = ( 0.5930953 0.5930953 0.3138094), wk = 0.0034602 k( 241) = ( 0.5886622 0.5886622 0.3226757), wk = 0.0034602 k( 242) = ( 0.5842291 0.5842291 0.3315419), wk = 0.0034602 k( 243) = ( 0.5797959 0.5797959 0.3404081), wk = 0.0034602 k( 244) = ( 0.5753628 0.5753628 0.3492743), wk = 0.0034602 k( 245) = ( 0.5709297 0.5709297 0.3581405), wk = 0.0034602 k( 246) = ( 0.5664966 0.5664966 0.3670068), wk = 0.0034602 k( 247) = ( 0.5620635 0.5620635 0.3758730), wk = 0.0034602 k( 248) = ( 0.5576304 0.5576304 0.3847392), wk = 0.0034602 k( 249) = ( 0.5531973 0.5531973 0.3936054), wk = 0.0034602 k( 250) = ( 0.5487642 0.5487642 0.4024716), wk = 0.0034602 k( 251) = ( 0.5443311 0.5443311 0.4113378), wk = 0.0034602 k( 252) = ( 0.5398980 0.5398980 0.4202040), wk = 0.0034602 k( 253) = ( 0.5354649 0.5354649 0.4290703), wk = 0.0034602 k( 254) = ( 0.5310318 0.5310318 0.4379365), wk = 0.0034602 k( 255) = ( 0.5265986 0.5265986 0.4468027), wk = 0.0034602 k( 256) = ( 0.5221655 0.5221655 0.4556689), wk = 0.0034602 k( 257) = ( 0.5177324 0.5177324 0.4645351), wk = 0.0034602 k( 258) = ( 0.5132993 0.5132993 0.4734014), wk = 0.0034602 k( 259) = ( 0.5088662 0.5088662 0.4822676), wk = 0.0034602 k( 260) = ( 0.5044331 0.5044331 0.4911338), wk = 0.0034602 k( 261) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034602 k( 262) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034602 k( 263) = ( 0.5095230 0.0137570 0.0137570), wk = 0.0034602 k( 264) = ( 0.5190459 0.0275141 0.0275141), wk = 0.0034602 k( 265) = ( 0.5285689 0.0412711 0.0412711), wk = 0.0034602 k( 266) = ( 0.5380919 0.0550281 0.0550281), wk = 0.0034602 k( 267) = ( 0.5476149 0.0687852 0.0687852), wk = 0.0034602 k( 268) = ( 0.5571378 0.0825422 0.0825422), wk = 0.0034602 k( 269) = ( 0.5666608 0.0962992 0.0962992), wk = 0.0034602 k( 270) = ( 0.5761838 0.1100563 0.1100563), wk = 0.0034602 k( 271) = ( 0.5857068 0.1238133 0.1238133), wk = 0.0034602 k( 272) = ( 0.5952297 0.1375703 0.1375703), wk = 0.0034602 k( 273) = ( 0.6047527 0.1513274 0.1513274), wk = 0.0034602 k( 274) = ( 0.6142757 0.1650844 0.1650844), wk = 0.0034602 k( 275) = ( 0.6237987 0.1788414 0.1788414), wk = 0.0034602 k( 276) = ( 0.6333216 0.1925984 0.1925984), wk = 0.0034602 k( 277) = ( 0.6428446 0.2063555 0.2063555), wk = 0.0034602 k( 278) = ( 0.6523676 0.2201125 0.2201125), wk = 0.0034602 k( 279) = ( 0.6618905 0.2338695 0.2338695), wk = 0.0034602 k( 280) = ( 0.6714135 0.2476266 0.2476266), wk = 0.0034602 k( 281) = ( 0.6809365 0.2613836 0.2613836), wk = 0.0034602 k( 282) = ( 0.6904595 0.2751406 0.2751406), wk = 0.0034602 k( 283) = ( 0.6999825 0.2888977 0.2888977), wk = 0.0034602 k( 284) = ( 0.7095054 0.3026547 0.3026547), wk = 0.0034602 k( 285) = ( 0.7190284 0.3164117 0.3164117), wk = 0.0034602 k( 286) = ( 0.7285514 0.3301688 0.3301688), wk = 0.0034602 k( 287) = ( 0.7380743 0.3439258 0.3439258), wk = 0.0034602 k( 288) = ( 0.7475973 0.3576828 0.3576828), wk = 0.0034602 k( 289) = ( 0.7571203 0.3714399 0.3714399), wk = 0.0034602 Dense grid: 58245 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 22407 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 160, 44) NL pseudopotentials 0.21 Mb ( 80, 168) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1616) G-vector shells 0.01 Mb ( 1340) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.43 Mb ( 160, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.23 Mb ( 168, 2, 44) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./B.save/charge-density.dat Starting wfc are 96 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 2.6 secs Computing kpt #: 3 total cpu time spent up to now is 3.0 secs Computing kpt #: 4 total cpu time spent up to now is 3.3 secs Computing kpt #: 5 total cpu time spent up to now is 3.7 secs Computing kpt #: 6 total cpu time spent up to now is 4.0 secs Computing kpt #: 7 total cpu time spent up to now is 4.4 secs Computing kpt #: 8 total cpu time spent up to now is 4.7 secs Computing kpt #: 9 total cpu time spent up to now is 5.0 secs Computing kpt #: 10 total cpu time spent up to now is 5.3 secs Computing kpt #: 11 total cpu time spent up to now is 5.6 secs Computing kpt #: 12 total cpu time spent up to now is 5.9 secs Computing kpt #: 13 total cpu time spent up to now is 6.2 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 8.0 secs Computing kpt #: 20 total cpu time spent up to now is 8.2 secs Computing kpt #: 21 total cpu time spent up to now is 8.5 secs Computing kpt #: 22 total cpu time spent up to now is 8.8 secs Computing kpt #: 23 total cpu time spent up to now is 9.1 secs Computing kpt #: 24 total cpu time spent up to now is 9.4 secs Computing kpt #: 25 total cpu time spent up to now is 9.7 secs Computing kpt #: 26 total cpu time spent up to now is 9.9 secs Computing kpt #: 27 total cpu time spent up to now is 10.2 secs Computing kpt #: 28 total cpu time spent up to now is 10.5 secs Computing kpt #: 29 total cpu time spent up to now is 10.8 secs Computing kpt #: 30 total cpu time spent up to now is 11.1 secs Computing kpt #: 31 total cpu time spent up to now is 11.4 secs Computing kpt #: 32 total cpu time spent up to now is 11.7 secs Computing kpt #: 33 total cpu time spent up to now is 12.0 secs Computing kpt #: 34 total cpu time spent up to now is 12.4 secs Computing kpt #: 35 total cpu time spent up to now is 12.7 secs Computing kpt #: 36 total cpu time spent up to now is 13.1 secs Computing kpt #: 37 total cpu time spent up to now is 13.5 secs Computing kpt #: 38 total cpu time spent up to now is 13.9 secs Computing kpt #: 39 total cpu time spent up to now is 14.3 secs Computing kpt #: 40 total cpu time spent up to now is 14.8 secs Computing kpt #: 41 total cpu time spent up to now is 15.2 secs Computing kpt #: 42 total cpu time spent up to now is 15.6 secs Computing kpt #: 43 total cpu time spent up to now is 16.0 secs Computing kpt #: 44 total cpu time spent up to now is 16.4 secs Computing kpt #: 45 total cpu time spent up to now is 16.8 secs Computing kpt #: 46 total cpu time spent up to now is 17.2 secs Computing kpt #: 47 total cpu time spent up to now is 17.5 secs Computing kpt #: 48 total cpu time spent up to now is 17.9 secs Computing kpt #: 49 total cpu time spent up to now is 18.3 secs Computing kpt #: 50 total cpu time spent up to now is 18.6 secs Computing kpt #: 51 total cpu time spent up to now is 18.9 secs Computing kpt #: 52 total cpu time spent up to now is 19.2 secs Computing kpt #: 53 total cpu time spent up to now is 19.4 secs Computing kpt #: 54 total cpu time spent up to now is 19.7 secs Computing kpt #: 55 total cpu time spent up to now is 20.0 secs Computing kpt #: 56 total cpu time spent up to now is 20.3 secs Computing kpt #: 57 total cpu time spent up to now is 20.6 secs Computing kpt #: 58 total cpu time spent up to now is 20.9 secs Computing kpt #: 59 total cpu time spent up to now is 21.2 secs Computing kpt #: 60 total cpu time spent up to now is 21.5 secs Computing kpt #: 61 total cpu time spent up to now is 21.8 secs Computing kpt #: 62 total cpu time spent up to now is 22.1 secs Computing kpt #: 63 total cpu time spent up to now is 22.3 secs Computing kpt #: 64 total cpu time spent up to now is 22.6 secs Computing kpt #: 65 total cpu time spent up to now is 22.9 secs Computing kpt #: 66 total cpu time spent up to now is 23.2 secs Computing kpt #: 67 total cpu time spent up to now is 23.5 secs Computing kpt #: 68 total cpu time spent up to now is 23.8 secs Computing kpt #: 69 total cpu time spent up to now is 24.1 secs Computing kpt #: 70 total cpu time spent up to now is 24.4 secs Computing kpt #: 71 total cpu time spent up to now is 24.7 secs Computing kpt #: 72 total cpu time spent up to now is 25.0 secs Computing kpt #: 73 total cpu time spent up to now is 25.3 secs Computing kpt #: 74 total cpu time spent up to now is 25.6 secs Computing kpt #: 75 total cpu time spent up to now is 25.9 secs Computing kpt #: 76 total cpu time spent up to now is 26.2 secs Computing kpt #: 77 total cpu time spent up to now is 26.5 secs Computing kpt #: 78 total cpu time spent up to now is 26.8 secs Computing kpt #: 79 total cpu time spent up to now is 27.1 secs Computing kpt #: 80 total cpu time spent up to now is 27.5 secs Computing kpt #: 81 total cpu time spent up to now is 27.8 secs Computing kpt #: 82 total cpu time spent up to now is 28.1 secs Computing kpt #: 83 total cpu time spent up to now is 28.4 secs Computing kpt #: 84 total cpu time spent up to now is 28.7 secs Computing kpt #: 85 total cpu time spent up to now is 29.0 secs Computing kpt #: 86 total cpu time spent up to now is 29.3 secs Computing kpt #: 87 total cpu time spent up to now is 29.6 secs Computing kpt #: 88 total cpu time spent up to now is 29.9 secs Computing kpt #: 89 total cpu time spent up to now is 30.2 secs Computing kpt #: 90 total cpu time spent up to now is 30.5 secs Computing kpt #: 91 total cpu time spent up to now is 30.8 secs Computing kpt #: 92 total cpu time spent up to now is 31.1 secs Computing kpt #: 93 total cpu time spent up to now is 31.4 secs Computing kpt #: 94 total cpu time spent up to now is 31.7 secs Computing kpt #: 95 total cpu time spent up to now is 32.0 secs Computing kpt #: 96 total cpu time spent up to now is 32.4 secs Computing kpt #: 97 total cpu time spent up to now is 32.8 secs Computing kpt #: 98 total cpu time spent up to now is 33.2 secs Computing kpt #: 99 total cpu time spent up to now is 33.6 secs Computing kpt #: 100 total cpu time spent up to now is 34.0 secs Computing kpt #: 101 total cpu time spent up to now is 34.4 secs Computing kpt #: 102 total cpu time spent up to now is 34.8 secs Computing kpt #: 103 total cpu time spent up to now is 35.2 secs Computing kpt #: 104 total cpu time spent up to now is 35.6 secs Computing kpt #: 105 total cpu time spent up to now is 36.0 secs Computing kpt #: 106 total cpu time spent up to now is 36.5 secs Computing kpt #: 107 total cpu time spent up to now is 37.0 secs Computing kpt #: 108 total cpu time spent up to now is 37.9 secs Computing kpt #: 109 total cpu time spent up to now is 38.4 secs Computing kpt #: 110 total cpu time spent up to now is 39.2 secs Computing kpt #: 111 total cpu time spent up to now is 39.9 secs Computing kpt #: 112 total cpu time spent up to now is 40.7 secs Computing kpt #: 113 total cpu time spent up to now is 41.1 secs Computing kpt #: 114 total cpu time spent up to now is 41.7 secs Computing kpt #: 115 total cpu time spent up to now is 42.2 secs Computing kpt #: 116 total cpu time spent up to now is 42.5 secs Computing kpt #: 117 total cpu time spent up to now is 42.9 secs Computing kpt #: 118 total cpu time spent up to now is 43.3 secs Computing kpt #: 119 total cpu time spent up to now is 43.7 secs Computing kpt #: 120 total cpu time spent up to now is 44.1 secs Computing kpt #: 121 total cpu time spent up to now is 44.5 secs Computing kpt #: 122 total cpu time spent up to now is 44.9 secs Computing kpt #: 123 total cpu time spent up to now is 45.3 secs Computing kpt #: 124 total cpu time spent up to now is 45.7 secs Computing kpt #: 125 total cpu time spent up to now is 46.1 secs Computing kpt #: 126 total cpu time spent up to now is 46.5 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 47.3 secs Computing kpt #: 129 total cpu time spent up to now is 47.7 secs Computing kpt #: 130 total cpu time spent up to now is 48.0 secs Computing kpt #: 131 total cpu time spent up to now is 48.7 secs Computing kpt #: 132 total cpu time spent up to now is 49.1 secs Computing kpt #: 133 total cpu time spent up to now is 49.5 secs Computing kpt #: 134 total cpu time spent up to now is 49.9 secs Computing kpt #: 135 total cpu time spent up to now is 50.3 secs Computing kpt #: 136 total cpu time spent up to now is 50.6 secs Computing kpt #: 137 total cpu time spent up to now is 51.0 secs Computing kpt #: 138 total cpu time spent up to now is 51.4 secs Computing kpt #: 139 total cpu time spent up to now is 51.8 secs Computing kpt #: 140 total cpu time spent up to now is 52.2 secs Computing kpt #: 141 total cpu time spent up to now is 52.6 secs Computing kpt #: 142 total cpu time spent up to now is 53.0 secs Computing kpt #: 143 total cpu time spent up to now is 53.3 secs Computing kpt #: 144 total cpu time spent up to now is 53.7 secs Computing kpt #: 145 total cpu time spent up to now is 54.1 secs Computing kpt #: 146 total cpu time spent up to now is 54.5 secs Computing kpt #: 147 total cpu time spent up to now is 54.9 secs Computing kpt #: 148 total cpu time spent up to now is 55.2 secs Computing kpt #: 149 total cpu time spent up to now is 55.6 secs Computing kpt #: 150 total cpu time spent up to now is 56.0 secs Computing kpt #: 151 total cpu time spent up to now is 56.3 secs Computing kpt #: 152 total cpu time spent up to now is 56.7 secs Computing kpt #: 153 total cpu time spent up to now is 57.0 secs Computing kpt #: 154 total cpu time spent up to now is 57.3 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 58.2 secs Computing kpt #: 158 total cpu time spent up to now is 58.5 secs Computing kpt #: 159 total cpu time spent up to now is 58.8 secs Computing kpt #: 160 total cpu time spent up to now is 59.0 secs Computing kpt #: 161 total cpu time spent up to now is 59.3 secs Computing kpt #: 162 total cpu time spent up to now is 59.6 secs Computing kpt #: 163 total cpu time spent up to now is 59.9 secs Computing kpt #: 164 total cpu time spent up to now is 60.2 secs Computing kpt #: 165 total cpu time spent up to now is 60.5 secs Computing kpt #: 166 total cpu time spent up to now is 60.7 secs Computing kpt #: 167 total cpu time spent up to now is 61.0 secs Computing kpt #: 168 total cpu time spent up to now is 61.3 secs Computing kpt #: 169 total cpu time spent up to now is 61.6 secs Computing kpt #: 170 total cpu time spent up to now is 61.9 secs Computing kpt #: 171 total cpu time spent up to now is 62.2 secs Computing kpt #: 172 total cpu time spent up to now is 62.5 secs Computing kpt #: 173 total cpu time spent up to now is 62.8 secs Computing kpt #: 174 total cpu time spent up to now is 63.1 secs Computing kpt #: 175 total cpu time spent up to now is 63.4 secs Computing kpt #: 176 total cpu time spent up to now is 63.8 secs Computing kpt #: 177 total cpu time spent up to now is 64.1 secs Computing kpt #: 178 total cpu time spent up to now is 64.4 secs Computing kpt #: 179 total cpu time spent up to now is 64.7 secs Computing kpt #: 180 total cpu time spent up to now is 65.0 secs Computing kpt #: 181 total cpu time spent up to now is 65.3 secs Computing kpt #: 182 total cpu time spent up to now is 65.6 secs Computing kpt #: 183 total cpu time spent up to now is 65.9 secs Computing kpt #: 184 total cpu time spent up to now is 66.1 secs Computing kpt #: 185 total cpu time spent up to now is 66.4 secs Computing kpt #: 186 total cpu time spent up to now is 66.7 secs Computing kpt #: 187 total cpu time spent up to now is 67.0 secs Computing kpt #: 188 total cpu time spent up to now is 67.3 secs Computing kpt #: 189 total cpu time spent up to now is 67.6 secs Computing kpt #: 190 total cpu time spent up to now is 67.9 secs Computing kpt #: 191 total cpu time spent up to now is 68.2 secs Computing kpt #: 192 total cpu time spent up to now is 68.5 secs Computing kpt #: 193 total cpu time spent up to now is 68.8 secs Computing kpt #: 194 total cpu time spent up to now is 69.1 secs Computing kpt #: 195 total cpu time spent up to now is 69.4 secs Computing kpt #: 196 total cpu time spent up to now is 69.7 secs Computing kpt #: 197 total cpu time spent up to now is 70.0 secs Computing kpt #: 198 total cpu time spent up to now is 70.3 secs Computing kpt #: 199 total cpu time spent up to now is 70.6 secs Computing kpt #: 200 total cpu time spent up to now is 70.9 secs Computing kpt #: 201 total cpu time spent up to now is 71.2 secs Computing kpt #: 202 total cpu time spent up to now is 71.4 secs Computing kpt #: 203 total cpu time spent up to now is 71.7 secs Computing kpt #: 204 total cpu time spent up to now is 72.0 secs Computing kpt #: 205 total cpu time spent up to now is 72.3 secs Computing kpt #: 206 total cpu time spent up to now is 72.6 secs Computing kpt #: 207 total cpu time spent up to now is 72.9 secs Computing kpt #: 208 total cpu time spent up to now is 73.2 secs Computing kpt #: 209 total cpu time spent up to now is 73.5 secs Computing kpt #: 210 total cpu time spent up to now is 73.8 secs Computing kpt #: 211 total cpu time spent up to now is 74.0 secs Computing kpt #: 212 total cpu time spent up to now is 74.3 secs Computing kpt #: 213 total cpu time spent up to now is 74.6 secs Computing kpt #: 214 total cpu time spent up to now is 74.9 secs Computing kpt #: 215 total cpu time spent up to now is 75.2 secs Computing kpt #: 216 total cpu time spent up to now is 75.5 secs Computing kpt #: 217 total cpu time spent up to now is 75.8 secs Computing kpt #: 218 total cpu time spent up to now is 76.0 secs Computing kpt #: 219 total cpu time spent up to now is 76.3 secs Computing kpt #: 220 total cpu time spent up to now is 76.6 secs Computing kpt #: 221 total cpu time spent up to now is 76.9 secs Computing kpt #: 222 total cpu time spent up to now is 77.2 secs Computing kpt #: 223 total cpu time spent up to now is 77.5 secs Computing kpt #: 224 total cpu time spent up to now is 77.8 secs Computing kpt #: 225 total cpu time spent up to now is 78.1 secs Computing kpt #: 226 total cpu time spent up to now is 78.4 secs Computing kpt #: 227 total cpu time spent up to now is 78.7 secs Computing kpt #: 228 total cpu time spent up to now is 79.0 secs Computing kpt #: 229 total cpu time spent up to now is 79.3 secs Computing kpt #: 230 total cpu time spent up to now is 79.6 secs Computing kpt #: 231 total cpu time spent up to now is 79.9 secs Computing kpt #: 232 total cpu time spent up to now is 80.2 secs Computing kpt #: 233 total cpu time spent up to now is 80.5 secs Computing kpt #: 234 total cpu time spent up to now is 80.9 secs Computing kpt #: 235 total cpu time spent up to now is 81.2 secs Computing kpt #: 236 total cpu time spent up to now is 81.5 secs Computing kpt #: 237 total cpu time spent up to now is 81.9 secs Computing kpt #: 238 total cpu time spent up to now is 82.3 secs Computing kpt #: 239 total cpu time spent up to now is 82.7 secs Computing kpt #: 240 total cpu time spent up to now is 83.0 secs Computing kpt #: 241 total cpu time spent up to now is 83.4 secs Computing kpt #: 242 total cpu time spent up to now is 83.7 secs Computing kpt #: 243 total cpu time spent up to now is 84.0 secs Computing kpt #: 244 total cpu time spent up to now is 84.3 secs Computing kpt #: 245 total cpu time spent up to now is 84.6 secs Computing kpt #: 246 total cpu time spent up to now is 85.0 secs Computing kpt #: 247 total cpu time spent up to now is 85.4 secs Computing kpt #: 248 total cpu time spent up to now is 85.8 secs Computing kpt #: 249 total cpu time spent up to now is 86.2 secs Computing kpt #: 250 total cpu time spent up to now is 86.6 secs Computing kpt #: 251 total cpu time spent up to now is 87.0 secs Computing kpt #: 252 total cpu time spent up to now is 87.4 secs Computing kpt #: 253 total cpu time spent up to now is 87.8 secs Computing kpt #: 254 total cpu time spent up to now is 88.2 secs Computing kpt #: 255 total cpu time spent up to now is 88.6 secs Computing kpt #: 256 total cpu time spent up to now is 89.0 secs Computing kpt #: 257 total cpu time spent up to now is 89.4 secs Computing kpt #: 258 total cpu time spent up to now is 89.8 secs Computing kpt #: 259 total cpu time spent up to now is 90.3 secs Computing kpt #: 260 total cpu time spent up to now is 91.1 secs Computing kpt #: 261 total cpu time spent up to now is 91.7 secs Computing kpt #: 262 total cpu time spent up to now is 92.1 secs Computing kpt #: 263 total cpu time spent up to now is 92.6 secs Computing kpt #: 264 total cpu time spent up to now is 93.0 secs Computing kpt #: 265 total cpu time spent up to now is 93.4 secs Computing kpt #: 266 total cpu time spent up to now is 93.9 secs Computing kpt #: 267 total cpu time spent up to now is 94.3 secs Computing kpt #: 268 total cpu time spent up to now is 94.7 secs Computing kpt #: 269 total cpu time spent up to now is 95.1 secs Computing kpt #: 270 total cpu time spent up to now is 95.5 secs Computing kpt #: 271 total cpu time spent up to now is 96.0 secs Computing kpt #: 272 total cpu time spent up to now is 96.4 secs Computing kpt #: 273 total cpu time spent up to now is 96.9 secs Computing kpt #: 274 total cpu time spent up to now is 97.3 secs Computing kpt #: 275 total cpu time spent up to now is 97.8 secs Computing kpt #: 276 total cpu time spent up to now is 98.3 secs Computing kpt #: 277 total cpu time spent up to now is 98.7 secs Computing kpt #: 278 total cpu time spent up to now is 99.1 secs Computing kpt #: 279 total cpu time spent up to now is 99.5 secs Computing kpt #: 280 total cpu time spent up to now is 99.9 secs Computing kpt #: 281 total cpu time spent up to now is 100.2 secs Computing kpt #: 282 total cpu time spent up to now is 100.6 secs Computing kpt #: 283 total cpu time spent up to now is 100.9 secs Computing kpt #: 284 total cpu time spent up to now is 101.2 secs Computing kpt #: 285 total cpu time spent up to now is 101.5 secs Computing kpt #: 286 total cpu time spent up to now is 101.8 secs Computing kpt #: 287 total cpu time spent up to now is 102.1 secs Computing kpt #: 288 total cpu time spent up to now is 102.4 secs Computing kpt #: 289 total cpu time spent up to now is 102.8 secs ethr = 2.78E-08, avg # of iterations = 21.2 total cpu time spent up to now is 102.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2795 PWs) bands (ev): -7.1508 -7.1508 -1.4203 -1.4203 -1.1605 -1.1605 -1.1602 -1.1602 -0.0950 -0.0950 0.5533 0.5533 0.5535 0.5535 0.8496 0.8496 2.5127 2.5127 2.6425 2.6425 2.6429 2.6429 3.4949 3.4949 4.6112 4.6112 4.6122 4.6122 7.6640 7.6640 8.1995 8.1995 8.2003 8.2003 8.7022 8.7022 10.5501 10.5501 13.6006 13.6006 13.6027 13.6027 13.7966 13.7966 k = 0.0125-0.0078-0.0054 ( 2787 PWs) bands (ev): -7.1499 -7.1499 -1.4211 -1.4211 -1.1729 -1.1729 -1.1622 -1.1622 -0.0853 -0.0853 0.5524 0.5524 0.5570 0.5570 0.8516 0.8516 2.5193 2.5193 2.6357 2.6357 2.6393 2.6393 3.5032 3.5032 4.6107 4.6107 4.6169 4.6169 7.6638 7.6638 8.1964 8.1964 8.1995 8.1995 8.6973 8.6973 10.5511 10.5511 13.5670 13.5670 13.5738 13.5738 13.8292 13.8292 k = 0.0250-0.0156-0.0109 ( 2785 PWs) bands (ev): -7.1472 -7.1472 -1.4239 -1.4239 -1.2087 -1.2087 -1.1677 -1.1677 -0.0580 -0.0580 0.5495 0.5495 0.5678 0.5678 0.8579 0.8579 2.5389 2.5389 2.6155 2.6155 2.6290 2.6290 3.5274 3.5274 4.6080 4.6080 4.6324 4.6324 7.6631 7.6631 8.1861 8.1861 8.1981 8.1981 8.6828 8.6828 10.5542 10.5542 13.4951 13.4951 13.5167 13.5167 13.8956 13.8956 k = 0.0375-0.0234-0.0163 ( 2784 PWs) bands (ev): -7.1428 -7.1428 -1.4291 -1.4291 -1.2634 -1.2634 -1.1768 -1.1768 -0.0178 -0.0178 0.5452 0.5452 0.5856 0.5856 0.8692 0.8692 2.5711 2.5711 2.5845 2.5845 2.6122 2.6122 3.5647 3.5647 4.6037 4.6037 4.6577 4.6577 7.6614 7.6614 8.1693 8.1693 8.1955 8.1955 8.6592 8.6592 10.5595 10.5595 13.4116 13.4116 13.4543 13.4543 13.9682 13.9682 k = 0.0500-0.0312-0.0217 ( 2783 PWs) bands (ev): -7.1365 -7.1365 -1.4390 -1.4390 -1.3302 -1.3302 -1.1891 -1.1891 0.0293 0.0293 0.5403 0.5403 0.6102 0.6102 0.8865 0.8865 2.5455 2.5455 2.5896 2.5896 2.6153 2.6153 3.6120 3.6120 4.5986 4.5986 4.6924 4.6924 7.6581 7.6581 8.1464 8.1464 8.1911 8.1911 8.6273 8.6273 10.5673 10.5673 13.3240 13.3240 13.3934 13.3934 14.0401 14.0401 k = 0.0625-0.0390-0.0272 ( 2781 PWs) bands (ev): -7.1286 -7.1286 -1.4659 -1.4659 -1.3927 -1.3927 -1.2044 -1.2044 0.0770 0.0770 0.5369 0.5369 0.6413 0.6413 0.9107 0.9107 2.5014 2.5014 2.5617 2.5617 2.6704 2.6704 3.6659 3.6659 4.5935 4.5935 4.7357 4.7357 7.6522 7.6522 8.1181 8.1181 8.1839 8.1839 8.5884 8.5884 10.5779 10.5779 13.2349 13.2349 13.3363 13.3363 14.1084 14.1084 k = 0.0750-0.0468-0.0326 ( 2782 PWs) bands (ev): -7.1189 -7.1189 -1.5342 -1.5342 -1.4230 -1.4230 -1.2224 -1.2224 0.1190 0.1190 0.5379 0.5379 0.6785 0.6785 0.9427 0.9427 2.4545 2.4545 2.5293 2.5293 2.7357 2.7357 3.7232 3.7232 4.5896 4.5896 4.7868 4.7868 7.6426 7.6426 8.0855 8.0855 8.1722 8.1722 8.5446 8.5446 10.5916 10.5916 13.1455 13.1455 13.2837 13.2837 14.1714 14.1714 k = 0.0875-0.0546-0.0380 ( 2782 PWs) bands (ev): -7.1074 -7.1074 -1.6261 -1.6261 -1.4368 -1.4368 -1.2426 -1.2426 0.1494 0.1494 0.5463 0.5463 0.7213 0.7213 0.9831 0.9831 2.4067 2.4067 2.4932 2.4932 2.8100 2.8100 3.7809 3.7809 4.5888 4.5888 4.8451 4.8451 7.6278 7.6278 8.0497 8.0497 8.1535 8.1535 8.4992 8.4992 10.6086 10.6086 13.0569 13.0569 13.2361 13.2361 14.2276 14.2276 k = 0.1000-0.0624-0.0435 ( 2785 PWs) bands (ev): -7.0942 -7.0942 -1.7260 -1.7260 -1.4475 -1.4475 -1.2648 -1.2648 0.1648 0.1648 0.5643 0.5643 0.7695 0.7695 1.0321 1.0321 2.3597 2.3597 2.4541 2.4541 2.8925 2.8925 3.8359 3.8359 4.5932 4.5932 4.9096 4.9096 7.6059 7.6059 8.0122 8.0122 8.1241 8.1241 8.4562 8.4562 10.6294 10.6294 12.9699 12.9699 13.1934 13.1934 14.2757 14.2757 k = 0.1125-0.0702-0.0489 ( 2782 PWs) bands (ev): -7.0793 -7.0793 -1.8301 -1.8301 -1.4577 -1.4577 -1.2884 -1.2884 0.1651 0.1651 0.5910 0.5910 0.8226 0.8226 1.0896 1.0896 2.3147 2.3147 2.4127 2.4127 2.9821 2.9821 3.8850 3.8850 4.6052 4.6052 4.9797 4.9797 7.5755 7.5755 7.9744 7.9744 8.0802 8.0802 8.4200 8.4200 10.6540 10.6540 12.8853 12.8853 13.1557 13.1557 14.3146 14.3146 k = 0.1250-0.0780-0.0544 ( 2776 PWs) bands (ev): -7.0627 -7.0627 -1.9366 -1.9366 -1.4680 -1.4680 -1.3133 -1.3133 0.1530 0.1530 0.6233 0.6233 0.8803 0.8803 1.1551 1.1551 2.2730 2.2730 2.3697 2.3697 3.0779 3.0779 3.9255 3.9255 4.6273 4.6273 5.0546 5.0546 7.5352 7.5352 7.9375 7.9375 8.0198 8.0198 8.3935 8.3935 10.6827 10.6827 12.8037 12.8037 13.1227 13.1227 14.3430 14.3430 k = 0.1375-0.0858-0.0598 ( 2781 PWs) bands (ev): -7.0445 -7.0445 -2.0446 -2.0446 -1.4786 -1.4786 -1.3391 -1.3391 0.1320 0.1320 0.6576 0.6576 0.9420 0.9420 1.2275 1.2275 2.2356 2.2356 2.3258 2.3258 3.1789 3.1789 3.9555 3.9555 4.6615 4.6615 5.1337 5.1337 7.4846 7.4846 7.9017 7.9017 7.9438 7.9438 8.3761 8.3761 10.7153 10.7153 12.7262 12.7262 13.0942 13.0942 14.3600 14.3600 k = 0.1500-0.0936-0.0652 ( 2781 PWs) bands (ev): -7.0247 -7.0247 -2.1535 -2.1535 -1.4894 -1.4894 -1.3655 -1.3655 0.1052 0.1052 0.6915 0.6915 1.0075 1.0075 1.3056 1.3056 2.2038 2.2038 2.2814 2.2814 3.2839 3.2839 3.9746 3.9746 4.7082 4.7082 5.2163 5.2163 7.4241 7.4241 7.8548 7.8548 7.8667 7.8667 8.3661 8.3661 10.7517 10.7517 12.6534 12.6534 13.0699 13.0699 14.3650 14.3650 k = 0.1625-0.1014-0.0707 ( 2781 PWs) bands (ev): -7.0032 -7.0032 -2.2626 -2.2626 -1.5004 -1.5004 -1.3922 -1.3922 0.0746 0.0746 0.7233 0.7233 1.0764 1.0764 1.3879 1.3879 2.1788 2.1788 2.2371 2.2371 3.3915 3.3915 3.9844 3.9844 4.7665 4.7665 5.3020 5.3020 7.3550 7.3550 7.7556 7.7556 7.8315 7.8315 8.3612 8.3612 10.7915 10.7915 12.5866 12.5866 13.0494 13.0494 14.3576 14.3576 k = 0.1750-0.1092-0.0761 ( 2779 PWs) bands (ev): -6.9802 -6.9802 -2.3715 -2.3715 -1.5116 -1.5116 -1.4191 -1.4191 0.0417 0.0417 0.7517 0.7517 1.1482 1.1482 1.4729 1.4729 2.1619 2.1619 2.1935 2.1935 3.4993 3.4993 3.9884 3.9884 4.8345 4.8345 5.3902 5.3902 7.2787 7.2787 7.6483 7.6483 7.7948 7.7948 8.3598 8.3598 10.8339 10.8339 12.5266 12.5266 13.0324 13.0324 14.3376 14.3376 k = 0.1875-0.1170-0.0815 ( 2785 PWs) bands (ev): -6.9557 -6.9557 -2.4801 -2.4801 -1.5228 -1.5228 -1.4458 -1.4458 0.0076 0.0076 0.7762 0.7762 1.2224 1.2224 1.5589 1.5589 2.1511 2.1511 2.1545 2.1545 3.6028 3.6028 3.9924 3.9924 4.9099 4.9099 5.4803 5.4803 7.1968 7.1968 7.5348 7.5348 7.7556 7.7556 8.3609 8.3609 10.8781 10.8781 12.4746 12.4746 13.0185 13.0185 14.3053 14.3053 k = 0.2000-0.1248-0.0870 ( 2789 PWs) bands (ev): -6.9298 -6.9298 -2.5878 -2.5878 -1.5340 -1.5340 -1.4724 -1.4724 -0.0270 -0.0270 0.7960 0.7960 1.2984 1.2984 1.6442 1.6442 2.1108 2.1108 2.1583 2.1583 3.6929 3.6929 4.0071 4.0071 4.9903 4.9903 5.5717 5.5717 7.1108 7.1108 7.4164 7.4164 7.7131 7.7131 8.3637 8.3637 10.9228 10.9228 12.4321 12.4321 13.0073 13.0073 14.2612 14.2612 k = 0.2125-0.1326-0.0924 ( 2789 PWs) bands (ev): -6.9024 -6.9024 -2.6945 -2.6945 -1.5450 -1.5450 -1.4985 -1.4985 -0.0617 -0.0617 0.8109 0.8109 1.3753 1.3753 1.7270 1.7270 2.0734 2.0734 2.1750 2.1750 3.7535 3.7535 4.0495 4.0495 5.0737 5.0737 5.6640 5.6640 7.0223 7.0223 7.2943 7.2943 7.6664 7.6664 8.3676 8.3676 10.9666 10.9666 12.4004 12.4004 12.9984 12.9984 14.2060 14.2060 k = 0.2250-0.1404-0.0978 ( 2783 PWs) bands (ev): -6.8737 -6.8737 -2.8000 -2.8000 -1.5559 -1.5559 -1.5241 -1.5241 -0.0960 -0.0960 0.8207 0.8207 1.4515 1.4515 1.8055 1.8055 2.0406 2.0406 2.2060 2.2060 3.7767 3.7767 4.1281 4.1281 5.1582 5.1582 5.7562 5.7562 6.9329 6.9329 7.1695 7.1695 7.6153 7.6153 8.3725 8.3725 11.0079 11.0079 12.3810 12.3810 12.9913 12.9913 14.1408 14.1408 k = 0.2375-0.1482-0.1033 ( 2785 PWs) bands (ev): -6.8438 -6.8438 -2.9040 -2.9040 -1.5666 -1.5666 -1.5490 -1.5490 -0.1296 -0.1296 0.8254 0.8254 1.5245 1.5245 1.8788 1.8788 2.0150 2.0150 2.2519 2.2519 3.7740 3.7740 4.2320 4.2320 5.2417 5.2417 5.8475 5.8475 6.8443 6.8443 7.0435 7.0435 7.5597 7.5597 8.3780 8.3780 11.0451 11.0451 12.3751 12.3751 12.9857 12.9857 14.0667 14.0667 k = 0.2500-0.1560-0.1087 ( 2789 PWs) bands (ev): -6.8127 -6.8127 -3.0062 -3.0062 -1.5770 -1.5770 -1.5732 -1.5732 -0.1624 -0.1624 0.8255 0.8255 1.5895 1.5895 1.9468 1.9468 2.0013 2.0013 2.3121 2.3121 3.7585 3.7585 4.3482 4.3482 5.3220 5.3220 5.9361 5.9361 6.7588 6.7588 6.9179 6.9179 7.4993 7.4993 8.3838 8.3838 11.0766 11.0766 12.3838 12.3838 12.9809 12.9809 13.9852 13.9852 k = 0.2625-0.1638-0.1141 ( 2787 PWs) bands (ev): -6.7805 -6.7805 -3.1066 -3.1066 -1.5966 -1.5966 -1.5870 -1.5870 -0.1942 -0.1942 0.8212 0.8212 1.6393 1.6393 2.0068 2.0068 2.0112 2.0112 2.3841 2.3841 3.7369 3.7369 4.4700 4.4700 5.3964 5.3964 6.0191 6.0191 6.6788 6.6788 6.7959 6.7959 7.4346 7.4346 8.3899 8.3899 11.1013 11.1013 12.4075 12.4075 12.9766 12.9766 13.8979 13.8979 k = 0.2750-0.1716-0.1196 ( 2786 PWs) bands (ev): -6.7474 -6.7474 -3.2049 -3.2049 -1.6191 -1.6191 -1.5966 -1.5966 -0.2248 -0.2248 0.8132 0.8132 1.6670 1.6670 2.0384 2.0384 2.0741 2.0741 2.4650 2.4650 3.7124 3.7124 4.5940 4.5940 5.4616 5.4616 6.0901 6.0901 6.6081 6.6081 6.6838 6.6838 7.3656 7.3656 8.3962 8.3962 11.1189 11.1189 12.4456 12.4456 12.9722 12.9722 13.8064 13.8064 k = 0.2875-0.1794-0.1250 ( 2786 PWs) bands (ev): -6.7134 -6.7134 -3.3008 -3.3008 -1.6406 -1.6406 -1.6058 -1.6058 -0.2541 -0.2541 0.8021 0.8021 1.6729 1.6729 2.0958 2.0958 2.1372 2.1372 2.5518 2.5518 3.6867 3.6867 4.7179 4.7179 5.5133 5.5133 6.1343 6.1343 6.5508 6.5508 6.5965 6.5965 7.2929 7.2929 8.4024 8.4024 11.1294 11.1294 12.4966 12.4966 12.9672 12.9672 13.7130 13.7130 k = 0.3000-0.1872-0.1304 ( 2786 PWs) bands (ev): -6.6788 -6.6788 -3.3942 -3.3942 -1.6611 -1.6611 -1.6146 -1.6146 -0.2820 -0.2820 0.7887 0.7887 1.6639 1.6639 2.1722 2.1722 2.2019 2.2019 2.6420 2.6420 3.6609 3.6609 4.8401 4.8401 5.5473 5.5473 6.1262 6.1262 6.5117 6.5117 6.5594 6.5594 7.2170 7.2170 8.4085 8.4085 11.1336 11.1336 12.5578 12.5578 12.9611 12.9611 13.6203 13.6203 k = 0.3125-0.1950-0.1359 ( 2788 PWs) bands (ev): -6.6437 -6.6437 -3.4848 -3.4848 -1.6805 -1.6805 -1.6229 -1.6229 -0.3085 -0.3085 0.7736 0.7736 1.6469 1.6469 2.2606 2.2606 2.2688 2.2688 2.7338 2.7338 3.6355 3.6355 4.9586 4.9586 5.5605 5.5605 6.0574 6.0574 6.4946 6.4946 6.5807 6.5807 7.1386 7.1386 8.4144 8.4144 11.1325 11.1325 12.6249 12.6249 12.9533 12.9533 13.5322 13.5322 k = 0.3250-0.2028-0.1413 ( 2793 PWs) bands (ev): -6.6083 -6.6083 -3.5724 -3.5724 -1.6988 -1.6988 -1.6307 -1.6307 -0.3335 -0.3335 0.7573 0.7573 1.6261 1.6261 2.3381 2.3381 2.3567 2.3567 2.8257 2.8257 3.6112 3.6112 5.0703 5.0703 5.5540 5.5540 5.9511 5.9511 6.5003 6.5003 6.6370 6.6370 7.0586 7.0586 8.4200 8.4200 11.1271 11.1271 12.6913 12.6913 12.9435 12.9435 13.4548 13.4548 k = 0.3375-0.2106-0.1468 ( 2790 PWs) bands (ev): -6.5727 -6.5727 -3.6566 -3.6566 -1.7159 -1.7159 -1.6380 -1.6380 -0.3569 -0.3569 0.7404 0.7404 1.6039 1.6039 2.4098 2.4098 2.4583 2.4583 2.9161 2.9161 3.5886 3.5886 5.1692 5.1692 5.5356 5.5356 5.8277 5.8277 6.5254 6.5254 6.7077 6.7077 6.9783 6.9783 8.4252 8.4252 11.1186 11.1186 12.7462 12.7462 12.9313 12.9313 13.3983 13.3983 k = 0.3500-0.2184-0.1522 ( 2792 PWs) bands (ev): -6.5374 -6.5374 -3.7372 -3.7372 -1.7319 -1.7319 -1.6447 -1.6447 -0.3788 -0.3788 0.7234 0.7234 1.5816 1.5816 2.4836 2.4836 2.5639 2.5639 3.0038 3.0038 3.5682 3.5682 5.2403 5.2403 5.5243 5.5243 5.6966 5.6966 6.5637 6.5637 6.7831 6.7831 6.9001 6.9001 8.4299 8.4299 11.1079 11.1079 12.7749 12.7749 12.9163 12.9163 13.3766 13.3766 k = 0.3625-0.2262-0.1576 ( 2792 PWs) bands (ev): -6.5025 -6.5025 -3.8138 -3.8138 -1.7467 -1.7467 -1.6509 -1.6509 -0.3990 -0.3990 0.7066 0.7066 1.5600 1.5600 2.5592 2.5592 2.6728 2.6728 3.0869 3.0869 3.5508 3.5508 5.2594 5.2594 5.5486 5.5486 5.5617 5.5617 6.6050 6.6050 6.8297 6.8297 6.8591 6.8591 8.4342 8.4342 11.0958 11.0958 12.7669 12.7669 12.8987 12.8987 13.3998 13.3998 k = 0.3750-0.2340-0.1631 ( 2789 PWs) bands (ev): -6.4684 -6.4684 -3.8862 -3.8862 -1.7602 -1.7602 -1.6566 -1.6566 -0.4175 -0.4175 0.6904 0.6904 1.5396 1.5396 2.6362 2.6362 2.7844 2.7844 3.1633 3.1633 3.5375 3.5375 5.2289 5.2289 5.4249 5.4249 5.6098 5.6098 6.6266 6.6266 6.7866 6.7866 6.9333 6.9333 8.4379 8.4379 11.0829 11.0829 12.7263 12.7263 12.8785 12.8785 13.4631 13.4631 k = 0.3875-0.2418-0.1685 ( 2791 PWs) bands (ev): -6.4355 -6.4355 -3.9538 -3.9538 -1.7725 -1.7725 -1.6617 -1.6617 -0.4343 -0.4343 0.6751 0.6751 1.5205 1.5205 2.7140 2.7140 2.8983 2.8983 3.2301 3.2301 3.5299 3.5299 5.1750 5.1750 5.2873 5.2873 5.6840 5.6840 6.5977 6.5977 6.7994 6.7994 7.0042 7.0042 8.4410 8.4410 11.0699 11.0699 12.6663 12.6663 12.8562 12.8562 13.5523 13.5523 k = 0.4000-0.2496-0.1739 ( 2791 PWs) bands (ev): -6.4042 -6.4042 -4.0162 -4.0162 -1.7836 -1.7836 -1.6663 -1.6663 -0.4494 -0.4494 0.6608 0.6608 1.5032 1.5032 2.7920 2.7920 3.0143 3.0143 3.2835 3.2835 3.5305 3.5305 5.1136 5.1136 5.1497 5.1497 5.7566 5.7566 6.5410 6.5410 6.8449 6.8449 7.0707 7.0707 8.4436 8.4436 11.0571 11.0571 12.5981 12.5981 12.8324 12.8324 13.6543 13.6543 k = 0.4125-0.2574-0.1794 ( 2791 PWs) bands (ev): -6.3749 -6.3749 -4.0731 -4.0731 -1.7934 -1.7934 -1.6703 -1.6703 -0.4628 -0.4628 0.6478 0.6478 1.4877 1.4877 2.8694 2.8694 3.1319 3.1319 3.3203 3.3203 3.5409 3.5409 5.0125 5.0125 5.0523 5.0523 5.8208 5.8208 6.4824 6.4824 6.8974 6.8974 7.1319 7.1319 8.4456 8.4456 11.0450 11.0450 12.5288 12.5288 12.8081 12.8081 13.7582 13.7582 k = 0.4250-0.2651-0.1848 ( 2791 PWs) bands (ev): -6.3481 -6.3481 -4.1238 -4.1238 -1.8019 -1.8019 -1.6738 -1.6738 -0.4745 -0.4745 0.6363 0.6363 1.4740 1.4740 2.9452 2.9452 3.2509 3.2509 3.3406 3.3406 3.5593 3.5593 4.8765 4.8765 4.9953 4.9953 5.8721 5.8721 6.4314 6.4314 6.9487 6.9487 7.1869 7.1869 8.4471 8.4471 11.0339 11.0339 12.4628 12.4628 12.7842 12.7842 13.8522 13.8522 k = 0.4375-0.2729-0.1902 ( 2795 PWs) bands (ev): -6.3242 -6.3242 -4.1678 -4.1678 -1.8091 -1.8091 -1.6768 -1.6768 -0.4843 -0.4843 0.6263 0.6263 1.4624 1.4624 3.0182 3.0182 3.3489 3.3489 3.3707 3.3707 3.5797 3.5797 4.7420 4.7420 4.9452 4.9452 5.9075 5.9075 6.3928 6.3928 6.9956 6.9956 7.2349 7.2349 8.4481 8.4481 11.0240 11.0240 12.4030 12.4030 12.7616 12.7616 13.9202 13.9202 k = 0.4500-0.2807-0.1957 ( 2789 PWs) bands (ev): -6.3039 -6.3039 -4.2047 -4.2047 -1.8150 -1.8150 -1.6792 -1.6792 -0.4924 -0.4924 0.6180 0.6180 1.4528 1.4528 3.0866 3.0866 3.3503 3.3503 3.4904 3.4904 3.5963 3.5963 4.6102 4.6102 4.9041 4.9041 5.9261 5.9261 6.3689 6.3689 7.0360 7.0360 7.2754 7.2754 8.4487 8.4487 11.0156 11.0156 12.3514 12.3514 12.7416 12.7416 13.9506 13.9506 k = 0.4625-0.2885-0.2011 ( 2785 PWs) bands (ev): -6.2875 -6.2875 -4.2340 -4.2340 -1.8196 -1.8196 -1.6810 -1.6810 -0.4987 -0.4987 0.6115 0.6115 1.4453 1.4453 3.1481 3.1481 3.3478 3.3478 3.6060 3.6060 3.6084 3.6084 4.4828 4.4828 4.8727 4.8727 5.9307 5.9307 6.3580 6.3580 7.0688 7.0688 7.3075 7.3075 8.4491 8.4491 11.0088 11.0088 12.3098 12.3098 12.7249 12.7249 13.9524 13.9524 k = 0.4750-0.2963-0.2065 ( 2785 PWs) bands (ev): -6.2754 -6.2754 -4.2553 -4.2553 -1.8229 -1.8229 -1.6824 -1.6824 -0.5032 -0.5032 0.6068 0.6068 1.4399 1.4399 3.1994 3.1994 3.3432 3.3432 3.6092 3.6092 3.7205 3.7205 4.3639 4.3639 4.8510 4.8510 5.9274 5.9274 6.3556 6.3556 7.0929 7.0929 7.3309 7.3309 8.4493 8.4493 11.0039 11.0039 12.2791 12.2791 12.7124 12.7124 13.9434 13.9434 k = 0.4875-0.3041-0.2120 ( 2788 PWs) bands (ev): -6.2681 -6.2681 -4.2682 -4.2682 -1.8249 -1.8249 -1.6832 -1.6832 -0.5059 -0.5059 0.6040 0.6040 1.4367 1.4367 3.2356 3.2356 3.3377 3.3377 3.6085 3.6085 3.8148 3.8148 4.2655 4.2655 4.8385 4.8385 5.9225 5.9225 6.3564 6.3564 7.1076 7.1076 7.3451 7.3451 8.4493 8.4493 11.0009 11.0009 12.2604 12.2604 12.7047 12.7047 13.9349 13.9349 k = 0.5000-0.3119-0.2174 ( 2796 PWs) bands (ev): -6.2656 -6.2656 -4.2725 -4.2725 -1.8255 -1.8255 -1.6835 -1.6835 -0.5068 -0.5068 0.6030 0.6030 1.4356 1.4356 3.2494 3.2494 3.3347 3.3347 3.6077 3.6077 3.8573 3.8573 4.2217 4.2217 4.8345 4.8345 5.9204 5.9204 6.3571 6.3571 7.1126 7.1126 7.3498 7.3498 8.4493 8.4493 10.9999 10.9999 12.2541 12.2541 12.7021 12.7021 13.9316 13.9316 k = 0.5000-0.3119-0.2174 ( 2796 PWs) bands (ev): -6.2656 -6.2656 -4.2725 -4.2725 -1.8255 -1.8255 -1.6835 -1.6835 -0.5068 -0.5068 0.6030 0.6030 1.4356 1.4356 3.2494 3.2494 3.3347 3.3347 3.6077 3.6077 3.8573 3.8573 4.2217 4.2217 4.8345 4.8345 5.9204 5.9204 6.3571 6.3571 7.1126 7.1126 7.3498 7.3498 8.4493 8.4493 10.9999 10.9999 12.2541 12.2541 12.7021 12.7021 13.9316 13.9316 k = 0.5000-0.3030-0.2302 ( 2786 PWs) bands (ev): -6.2650 -6.2650 -4.2715 -4.2715 -1.8376 -1.8376 -1.6843 -1.6843 -0.4926 -0.4926 0.6040 0.6040 1.4312 1.4312 3.2472 3.2472 3.3374 3.3374 3.5972 3.5972 3.8547 3.8547 4.2372 4.2372 4.8353 4.8353 5.9222 5.9222 6.3598 6.3598 7.1122 7.1122 7.3480 7.3480 8.4472 8.4472 10.9976 10.9976 12.2531 12.2531 12.6991 12.6991 13.9303 13.9303 k = 0.5000-0.2940-0.2431 ( 2786 PWs) bands (ev): -6.2630 -6.2630 -4.2685 -4.2685 -1.8723 -1.8723 -1.6868 -1.6868 -0.4514 -0.4514 0.6071 0.6071 1.4184 1.4184 3.2407 3.2407 3.3418 3.3418 3.5730 3.5730 3.8471 3.8471 4.2798 4.2798 4.8377 4.8377 5.9276 5.9276 6.3677 6.3677 7.1111 7.1111 7.3427 7.3427 8.4407 8.4407 10.9905 10.9905 12.2500 12.2500 12.6901 12.6901 13.9228 13.9228 k = 0.5000-0.2851-0.2559 ( 2788 PWs) bands (ev): -6.2598 -6.2598 -4.2635 -4.2635 -1.9259 -1.9259 -1.6909 -1.6909 -0.3870 -0.3870 0.6123 0.6123 1.3978 1.3978 3.2294 3.2294 3.3343 3.3343 3.5558 3.5558 3.8353 3.8353 4.3413 4.3413 4.8420 4.8420 5.9358 5.9358 6.3808 6.3808 7.1092 7.1092 7.3337 7.3337 8.4300 8.4300 10.9790 10.9790 12.2450 12.2450 12.6750 12.6750 13.8979 13.8979 k = 0.5000-0.2762-0.2688 ( 2786 PWs) bands (ev): -6.2554 -6.2554 -4.2564 -4.2564 -1.9939 -1.9939 -1.6968 -1.6968 -0.3040 -0.3040 0.6195 0.6195 1.3707 1.3707 3.2128 3.2128 3.2991 3.2991 3.5674 3.5674 3.8206 3.8206 4.4144 4.4144 4.8483 4.8483 5.9461 5.9461 6.3993 6.3993 7.1065 7.1065 7.3213 7.3213 8.4150 8.4150 10.9633 10.9633 12.2379 12.2379 12.6539 12.6539 13.8511 13.8511 k = 0.5000-0.2672-0.2816 ( 2788 PWs) bands (ev): -6.2497 -6.2497 -4.2474 -4.2474 -2.0721 -2.0721 -1.7044 -1.7044 -0.2065 -0.2065 0.6288 0.6288 1.3382 1.3382 3.1905 3.1905 3.2381 3.2381 3.6095 3.6095 3.8045 3.8045 4.4936 4.4936 4.8573 4.8573 5.9572 5.9572 6.4228 6.4228 7.1031 7.1031 7.3055 7.3055 8.3961 8.3961 10.9439 10.9439 12.2288 12.2288 12.6266 12.6266 13.7927 13.7927 k = 0.5000-0.2583-0.2944 ( 2794 PWs) bands (ev): -6.2427 -6.2427 -4.2364 -4.2364 -2.1572 -2.1572 -1.7139 -1.7139 -0.0981 -0.0981 0.6403 0.6403 1.3018 1.3018 3.1617 3.1617 3.1627 3.1627 3.6721 3.6721 3.7883 3.7883 4.5746 4.5746 4.8702 4.8702 5.9684 5.9684 6.4510 6.4510 7.0988 7.0988 7.2863 7.2863 8.3733 8.3733 10.9214 10.9214 12.2177 12.2177 12.5932 12.5932 13.7304 13.7304 k = 0.5000-0.2493-0.3073 ( 2796 PWs) bands (ev): -6.2347 -6.2347 -4.2234 -4.2234 -2.2466 -2.2466 -1.7253 -1.7253 0.0187 0.0187 0.6542 0.6542 1.2628 1.2628 3.0799 3.0799 3.1262 3.1262 3.7488 3.7488 3.7737 3.7737 4.6530 4.6530 4.8894 4.8894 5.9788 5.9788 6.4832 6.4832 7.0938 7.0938 7.2639 7.2639 8.3467 8.3467 10.8965 10.8965 12.2045 12.2045 12.5539 12.5539 13.6675 13.6675 k = 0.5000-0.2404-0.3201 ( 2792 PWs) bands (ev): -6.2255 -6.2255 -4.2084 -4.2084 -2.3385 -2.3385 -1.7386 -1.7386 0.1417 0.1417 0.6705 0.6705 1.2226 1.2226 2.9933 2.9933 3.0838 3.0838 3.7616 3.7616 3.8358 3.8358 4.7226 4.7226 4.9199 4.9199 5.9878 5.9878 6.5185 6.5185 7.0880 7.0880 7.2381 7.2381 8.3167 8.3167 10.8703 10.8703 12.1888 12.1888 12.5090 12.5090 13.6058 13.6058 k = 0.5000-0.2314-0.3329 ( 2784 PWs) bands (ev): -6.2153 -6.2153 -4.1914 -4.1914 -2.4315 -2.4315 -1.7540 -1.7540 0.2691 0.2691 0.6900 0.6900 1.1821 1.1821 2.9048 2.9048 3.0349 3.0349 3.7527 3.7527 3.9309 3.9309 4.7764 4.7764 4.9676 4.9676 5.9950 5.9950 6.5559 6.5559 7.0813 7.0813 7.2091 7.2091 8.2834 8.2834 10.8439 10.8439 12.1702 12.1702 12.4592 12.4592 13.5461 13.5461 k = 0.5000-0.2225-0.3458 ( 2790 PWs) bands (ev): -6.2041 -6.2041 -4.1725 -4.1725 -2.5246 -2.5246 -1.7715 -1.7715 0.3984 0.3984 0.7136 0.7136 1.1424 1.1424 2.8153 2.8153 2.9800 2.9800 3.7472 3.7472 4.0325 4.0325 4.8132 4.8132 5.0332 5.0332 6.0001 6.0001 6.5944 6.5944 7.0738 7.0738 7.1768 7.1768 8.2471 8.2471 10.8186 10.8186 12.1478 12.1478 12.4058 12.4058 13.4889 13.4889 k = 0.5000-0.2135-0.3586 ( 2800 PWs) bands (ev): -6.1920 -6.1920 -4.1516 -4.1516 -2.6171 -2.6171 -1.7912 -1.7912 0.5254 0.5254 0.7450 0.7450 1.1043 1.1043 2.7255 2.7255 2.9201 2.9201 3.7452 3.7452 4.1395 4.1395 4.8389 4.8389 5.1100 5.1100 6.0030 6.0030 6.6326 6.6326 7.0654 7.0654 7.1409 7.1409 8.2080 8.2080 10.7956 10.7956 12.1195 12.1195 12.3511 12.3511 13.4343 13.4343 k = 0.5000-0.2046-0.3714 ( 2804 PWs) bands (ev): -6.1790 -6.1790 -4.1287 -4.1287 -2.7083 -2.7083 -1.8131 -1.8131 0.6374 0.6374 0.7958 0.7958 1.0686 1.0686 2.6359 2.6359 2.8561 2.8561 3.7465 3.7465 4.2507 4.2507 4.8592 4.8592 5.1920 5.1920 6.0035 6.0035 6.6697 6.6697 7.0561 7.0561 7.1015 7.1015 8.1664 8.1664 10.7766 10.7766 12.0824 12.0824 12.2989 12.2989 13.3824 13.3824 k = 0.5000-0.1956-0.3843 ( 2812 PWs) bands (ev): -6.1654 -6.1654 -4.1040 -4.1040 -2.7977 -2.7977 -1.8372 -1.8372 0.7127 0.7127 0.8873 0.8873 1.0356 1.0356 2.5467 2.5467 2.7892 2.7892 3.7506 3.7506 4.3651 4.3651 4.8774 4.8774 5.2755 5.2755 6.0017 6.0017 6.7047 6.7047 7.0459 7.0459 7.0583 7.0583 8.1227 8.1227 10.7628 10.7628 12.0333 12.0333 12.2532 12.2532 13.3331 13.3331 k = 0.5000-0.1867-0.3971 ( 2804 PWs) bands (ev): -6.1512 -6.1512 -4.0772 -4.0772 -2.8849 -2.8849 -1.8636 -1.8636 0.7582 0.7582 1.0061 1.0061 1.0117 1.0117 2.4582 2.4582 2.7205 2.7205 3.7573 3.7573 4.4817 4.4817 4.8954 4.8954 5.3586 5.3586 5.9973 5.9973 6.7365 6.7365 7.0114 7.0114 7.0348 7.0348 8.0769 8.0769 10.7556 10.7556 11.9707 11.9707 12.2164 12.2164 13.2862 13.2862 k = 0.5000-0.1778-0.4099 ( 2802 PWs) bands (ev): -6.1365 -6.1365 -4.0486 -4.0486 -2.9696 -2.9696 -1.8922 -1.8922 0.7937 0.7937 0.9803 0.9803 1.1481 1.1481 2.3706 2.3706 2.6515 2.6515 3.7661 3.7661 4.5988 4.5988 4.9146 4.9146 5.4401 5.4401 5.9904 5.9904 6.7635 6.7635 6.9619 6.9619 7.0226 7.0226 8.0296 8.0296 10.7562 10.7562 11.8963 11.8963 12.1878 12.1878 13.2416 13.2416 k = 0.5000-0.1688-0.4228 ( 2804 PWs) bands (ev): -6.1216 -6.1216 -4.0182 -4.0182 -3.0513 -3.0513 -1.9230 -1.9230 0.8267 0.8267 0.9585 0.9585 1.2877 1.2877 2.2840 2.2840 2.5837 2.5837 3.7768 3.7768 4.7134 4.7134 4.9378 4.9378 5.5193 5.5193 5.9808 5.9808 6.7813 6.7813 6.9138 6.9138 7.0094 7.0094 7.9808 7.9808 10.7654 10.7654 11.8135 11.8135 12.1653 12.1653 13.1992 13.1992 k = 0.5000-0.1599-0.4356 ( 2798 PWs) bands (ev): -6.1065 -6.1065 -3.9858 -3.9858 -3.1297 -3.1297 -1.9560 -1.9560 0.8595 0.8595 0.9409 0.9409 1.4261 1.4261 2.1986 2.1986 2.5197 2.5197 3.7890 3.7890 4.8172 4.8172 4.9725 4.9725 5.5955 5.5955 5.9683 5.9683 6.7741 6.7741 6.8828 6.8828 6.9951 6.9951 7.9311 7.9311 10.7840 10.7840 11.7253 11.7253 12.1471 12.1471 13.1587 13.1587 k = 0.5000-0.1509-0.4485 ( 2802 PWs) bands (ev): -6.0914 -6.0914 -3.9517 -3.9517 -3.2047 -3.2047 -1.9910 -1.9910 0.8929 0.8929 0.9278 0.9278 1.5589 1.5589 2.1143 2.1143 2.4632 2.4632 3.8024 3.8024 4.8911 4.8911 5.0374 5.0374 5.6685 5.6685 5.9528 5.9528 6.7281 6.7281 6.8829 6.8829 6.9796 6.9796 7.8805 7.8805 10.8121 10.8121 11.6339 11.6339 12.1323 12.1323 13.1202 13.1202 k = 0.5000-0.1420-0.4613 ( 2800 PWs) bands (ev): -6.0766 -6.0766 -3.9157 -3.9157 -3.2758 -3.2758 -2.0279 -2.0279 0.9191 0.9191 0.9270 0.9270 1.6791 1.6791 2.0314 2.0314 2.4210 2.4210 3.8167 3.8167 4.9309 4.9309 5.1354 5.1354 5.7380 5.7380 5.9340 5.9340 6.6608 6.6608 6.8973 6.8973 6.9629 6.9629 7.8294 7.8294 10.8498 10.8498 11.5415 11.5415 12.1201 12.1201 13.0836 13.0836 k = 0.5000-0.1330-0.4741 ( 2800 PWs) bands (ev): -6.0623 -6.0623 -3.8780 -3.8780 -3.3428 -3.3428 -2.0666 -2.0666 0.9149 0.9149 0.9619 0.9619 1.7751 1.7751 1.9499 1.9499 2.4049 2.4049 3.8316 3.8316 4.9563 4.9563 5.2458 5.2458 5.8043 5.8043 5.9116 5.9116 6.5841 6.5841 6.9153 6.9153 6.9450 6.9450 7.7782 7.7782 10.8966 10.8966 11.4495 11.4495 12.1102 12.1102 13.0490 13.0490 k = 0.5000-0.1241-0.4870 ( 2800 PWs) bands (ev): -6.0487 -6.0487 -3.8385 -3.8385 -3.4054 -3.4054 -2.1069 -2.1069 0.9152 0.9152 0.9975 0.9975 1.8318 1.8318 1.8698 1.8698 2.4301 2.4301 3.8469 3.8469 4.9767 4.9767 5.3569 5.3569 5.8680 5.8680 5.8847 5.8847 6.5025 6.5025 6.9257 6.9257 6.9340 6.9340 7.7272 7.7272 10.9519 10.9519 11.3594 11.3594 12.1025 12.1025 13.0166 13.0166 k = 0.5000-0.1151-0.4998 ( 2794 PWs) bands (ev): -6.0360 -6.0360 -3.7974 -3.7974 -3.4632 -3.4632 -2.1486 -2.1486 0.9200 0.9200 1.0333 1.0333 1.7912 1.7912 1.8439 1.8439 2.5020 2.5020 3.8624 3.8624 4.9953 4.9953 5.4633 5.4633 5.8523 5.8523 5.9304 5.9304 6.4188 6.4188 6.9049 6.9049 6.9528 6.9528 7.6765 7.6765 11.0147 11.0147 11.2725 11.2725 12.0968 12.0968 12.9865 12.9865 k = 0.5000-0.1062-0.5126 ( 2790 PWs) bands (ev): -6.0245 -6.0245 -3.7547 -3.7547 -3.5160 -3.5160 -2.1914 -2.1914 0.9291 0.9291 1.0688 1.0688 1.7143 1.7143 1.8227 1.8227 2.6097 2.6097 3.8776 3.8776 5.0128 5.0128 5.5605 5.5605 5.8129 5.8129 5.9940 5.9940 6.3361 6.3361 6.8827 6.8827 6.9716 6.9716 7.6267 7.6267 11.0838 11.0838 11.1900 11.1900 12.0931 12.0931 12.9591 12.9591 k = 0.5000-0.0972-0.5255 ( 2796 PWs) bands (ev): -6.0145 -6.0145 -3.7105 -3.7105 -3.5634 -3.5634 -2.2353 -2.2353 0.9424 0.9424 1.1033 1.1033 1.6390 1.6390 1.7838 1.7838 2.7381 2.7381 3.8924 3.8924 5.0298 5.0298 5.6437 5.6437 5.7644 5.7644 6.0617 6.0617 6.2579 6.2579 6.8590 6.8590 6.9903 6.9903 7.5779 7.5779 11.1128 11.1128 11.1578 11.1578 12.0913 12.0913 12.9348 12.9348 k = 0.5000-0.0883-0.5383 ( 2798 PWs) bands (ev): -6.0062 -6.0062 -3.6648 -3.6648 -3.6052 -3.6052 -2.2798 -2.2798 0.9598 0.9598 1.1351 1.1351 1.5655 1.5655 1.7383 1.7383 2.8770 2.8770 3.9064 3.9064 5.0463 5.0463 5.7047 5.7047 5.7084 5.7084 6.1366 6.1366 6.1880 6.1880 6.8338 6.8338 7.0090 7.0090 7.5307 7.5307 11.0419 11.0419 11.2351 11.2351 12.0914 12.0914 12.9142 12.9142 k = 0.5000-0.0793-0.5511 ( 2802 PWs) bands (ev): -5.9998 -5.9998 -3.6411 -3.6411 -3.6178 -3.6178 -2.3247 -2.3247 0.9810 0.9810 1.1622 1.1622 1.4938 1.4938 1.6934 1.6934 3.0205 3.0205 3.9194 3.9194 5.0624 5.0624 5.6331 5.6331 5.7526 5.7526 6.1290 6.1290 6.2195 6.2195 6.8072 6.8072 7.0276 7.0276 7.4852 7.4852 10.9781 10.9781 11.3139 11.3139 12.0932 12.0932 12.8977 12.8977 k = 0.5000-0.0704-0.5640 ( 2800 PWs) bands (ev): -5.9956 -5.9956 -3.6709 -3.6709 -3.5696 -3.5696 -2.3697 -2.3697 1.0058 1.0058 1.1811 1.1811 1.4243 1.4243 1.6554 1.6554 3.1646 3.1646 3.9309 3.9309 5.0779 5.0779 5.5509 5.5509 5.7768 5.7768 6.0819 6.0819 6.3082 6.3082 6.7796 6.7796 7.0461 7.0461 7.4420 7.4420 10.9219 10.9219 11.3924 11.3924 12.0968 12.0968 12.8862 12.8862 k = 0.5000-0.0615-0.5768 ( 2800 PWs) bands (ev): -5.9938 -5.9938 -3.6943 -3.6943 -3.5204 -3.5204 -2.4145 -2.4145 1.0337 1.0337 1.1876 1.1876 1.3572 1.3572 1.6301 1.6301 3.3061 3.3061 3.9406 3.9406 5.0929 5.0929 5.4617 5.4617 5.7830 5.7830 6.0458 6.0458 6.3991 6.3991 6.7516 6.7516 7.0643 7.0643 7.4014 7.4014 10.8738 10.8738 11.4686 11.4686 12.1021 12.1021 12.8799 12.8799 k = 0.5000-0.0525-0.5896 ( 2800 PWs) bands (ev): -5.9945 -5.9945 -3.7112 -3.7112 -3.4705 -3.4705 -2.4587 -2.4587 1.0634 1.0634 1.1782 1.1782 1.2937 1.2937 1.6218 1.6218 3.4417 3.4417 3.9480 3.9480 5.1072 5.1072 5.3706 5.3706 5.7734 5.7734 6.0192 6.0192 6.4870 6.4870 6.7252 6.7252 7.0821 7.0821 7.3640 7.3640 10.8341 10.8341 11.5406 11.5406 12.1091 12.1091 12.8794 12.8794 k = 0.5000-0.0436-0.6025 ( 2798 PWs) bands (ev): -5.9978 -5.9978 -3.7215 -3.7215 -3.4201 -3.4201 -2.5018 -2.5018 1.0913 1.0913 1.1525 1.1525 1.2374 1.2374 1.6313 1.6313 3.5673 3.5673 3.9525 3.9525 5.1206 5.1206 5.2841 5.2841 5.7498 5.7498 6.0005 6.0005 6.5622 6.5622 6.7073 6.7073 7.0994 7.0994 7.3305 7.3305 10.8030 10.8030 11.6066 11.6066 12.1178 12.1178 12.8844 12.8844 k = 0.5000-0.0346-0.6153 ( 2804 PWs) bands (ev): -6.0037 -6.0037 -3.7251 -3.7251 -3.3699 -3.3699 -2.5431 -2.5431 1.1010 1.1010 1.1138 1.1138 1.2045 1.2045 1.6558 1.6558 3.6768 3.6768 3.9537 3.9537 5.1329 5.1329 5.2097 5.2097 5.7136 5.7136 5.9886 5.9886 6.5974 6.5974 6.7225 6.7225 7.1160 7.1160 7.3016 7.3016 10.7805 10.7805 11.6654 11.6654 12.1282 12.1282 12.8943 12.8943 k = 0.5000-0.0257-0.6282 ( 2802 PWs) bands (ev): -6.0123 -6.0123 -3.7220 -3.7220 -3.3205 -3.3205 -2.5819 -2.5819 1.0663 1.0663 1.0694 1.0694 1.2179 1.2179 1.6914 1.6914 3.7619 3.7619 3.9520 3.9520 5.1438 5.1438 5.1564 5.1564 5.6664 5.6664 5.9825 5.9825 6.5853 6.5853 6.7756 6.7756 7.1318 7.1318 7.2787 7.2787 10.7665 10.7665 11.7163 11.7163 12.1404 12.1404 12.9073 12.9073 k = 0.7571 0.1170-0.2415 ( 2802 PWs) bands (ev): -6.0123 -6.0123 -3.7220 -3.7220 -3.3205 -3.3205 -2.5819 -2.5819 1.0663 1.0663 1.0694 1.0694 1.2179 1.2179 1.6914 1.6914 3.7619 3.7619 3.9520 3.9520 5.1438 5.1438 5.1564 5.1564 5.6664 5.6664 5.9825 5.9825 6.5853 6.5853 6.7756 6.7756 7.1318 7.1318 7.2787 7.2787 10.7665 10.7665 11.7163 11.7163 12.1404 12.1404 12.9073 12.9073 k = 0.7493 0.1218-0.2283 ( 2806 PWs) bands (ev): -6.0238 -6.0238 -3.7120 -3.7120 -3.2718 -3.2718 -2.6179 -2.6179 1.0119 1.0119 1.0172 1.0172 1.2567 1.2567 1.7358 1.7358 3.8097 3.8097 3.9525 3.9525 5.1334 5.1334 5.1529 5.1529 5.6078 5.6078 5.9817 5.9817 6.5562 6.5562 6.8340 6.8340 7.1471 7.1471 7.2633 7.2633 10.7606 10.7606 11.7601 11.7601 12.1552 12.1552 12.9216 12.9216 k = 0.7415 0.1267-0.2151 ( 2810 PWs) bands (ev): -6.0379 -6.0379 -3.6951 -3.6951 -3.2267 -3.2267 -2.6483 -2.6483 0.9544 0.9544 0.9614 0.9614 1.3042 1.3042 1.7858 1.7858 3.8040 3.8040 3.9627 3.9627 5.1489 5.1489 5.1588 5.1588 5.5411 5.5411 5.9861 5.9861 6.5224 6.5224 6.8810 6.8810 7.1612 7.1612 7.2582 7.2582 10.7631 10.7631 11.7960 11.7960 12.1725 12.1725 12.9335 12.9335 k = 0.7337 0.1316-0.2020 ( 2810 PWs) bands (ev): -6.0543 -6.0543 -3.6715 -3.6715 -3.1876 -3.1876 -2.6705 -2.6705 0.8954 0.8954 0.9060 0.9060 1.3565 1.3565 1.8396 1.8396 3.7528 3.7528 3.9752 3.9752 5.1594 5.1594 5.2030 5.2030 5.4694 5.4694 5.9954 5.9954 6.4867 6.4867 6.9119 6.9119 7.1740 7.1740 7.2643 7.2643 10.7734 10.7734 11.8252 11.8252 12.1928 12.1928 12.9401 12.9401 k = 0.7260 0.1364-0.1888 ( 2808 PWs) bands (ev): -6.0729 -6.0729 -3.6416 -3.6416 -3.1577 -3.1577 -2.6816 -2.6816 0.8360 0.8360 0.8518 0.8518 1.4124 1.4124 1.8961 1.8961 3.6706 3.6706 3.9823 3.9823 5.1497 5.1497 5.2888 5.2888 5.3986 5.3986 6.0092 6.0092 6.4501 6.4501 6.9264 6.9264 7.1857 7.1857 7.2802 7.2802 10.7912 10.7912 11.8493 11.8493 12.2166 12.2166 12.9389 12.9389 k = 0.7182 0.1413-0.1756 ( 2808 PWs) bands (ev): -6.0934 -6.0934 -3.6055 -3.6055 -3.1398 -3.1398 -2.6784 -2.6784 0.7767 0.7767 0.7994 0.7994 1.4714 1.4714 1.9544 1.9544 3.5668 3.5668 3.9840 3.9840 5.1199 5.1199 5.3393 5.3393 5.3973 5.3973 6.0274 6.0274 6.4131 6.4131 6.9279 6.9279 7.1964 7.1964 7.3015 7.3015 10.8157 10.8157 11.8697 11.8697 12.2443 12.2443 12.9288 12.9288 k = 0.7104 0.1461-0.1624 ( 2810 PWs) bands (ev): -6.1155 -6.1155 -3.5635 -3.5635 -3.1353 -3.1353 -2.6598 -2.6598 0.7182 0.7182 0.7490 0.7490 1.5332 1.5332 2.0135 2.0135 3.4483 3.4483 3.9818 3.9818 5.0602 5.0602 5.3024 5.3024 5.5200 5.5200 6.0499 6.0499 6.3759 6.3759 6.9204 6.9204 7.2064 7.2064 7.3234 7.3234 10.8465 10.8465 11.8881 11.8881 12.2766 12.2766 12.9095 12.9095 k = 0.7026 0.1510-0.1493 ( 2804 PWs) bands (ev): -6.1389 -6.1389 -3.5159 -3.5159 -3.1431 -3.1431 -2.6267 -2.6267 0.6605 0.6605 0.7006 0.7006 1.5976 1.5976 2.0726 2.0726 3.3205 3.3205 3.9769 3.9769 4.9743 4.9743 5.2850 5.2850 5.6500 5.6500 6.0769 6.0769 6.3388 6.3388 6.9072 6.9072 7.2161 7.2161 7.3422 7.3422 10.8826 10.8826 11.9057 11.9057 12.3140 12.3140 12.8819 12.8819 k = 0.6948 0.1559-0.1361 ( 2802 PWs) bands (ev): -6.1634 -6.1634 -3.4630 -3.4630 -3.1602 -3.1602 -2.5821 -2.5821 0.6041 0.6041 0.6544 0.6544 1.6644 1.6644 2.1302 2.1302 3.1878 3.1878 3.9702 3.9702 4.8725 4.8725 5.2777 5.2777 5.7812 5.7812 6.1091 6.1091 6.3020 6.3020 6.8901 6.8901 7.2266 7.2266 7.3559 7.3559 10.9235 10.9235 11.9237 11.9237 12.3569 12.3569 12.8470 12.8470 k = 0.6870 0.1607-0.1229 ( 2806 PWs) bands (ev): -6.1887 -6.1887 -3.4051 -3.4051 -3.1838 -3.1838 -2.5291 -2.5291 0.5489 0.5489 0.6104 0.6104 1.7334 1.7334 2.1839 2.1839 3.0548 3.0548 3.9624 3.9624 4.7614 4.7614 5.2746 5.2746 5.9064 5.9064 6.1492 6.1492 6.2657 6.2657 6.8702 6.8702 7.2391 7.2391 7.3635 7.3635 10.9682 10.9682 11.9427 11.9427 12.4056 12.4056 12.8062 12.8062 k = 0.6792 0.1656-0.1097 ( 2802 PWs) bands (ev): -6.2146 -6.2146 -3.3425 -3.3425 -3.2112 -3.2112 -2.4702 -2.4702 0.4952 0.4952 0.5688 0.5688 1.8045 1.8045 2.2292 2.2292 2.9276 2.9276 3.9538 3.9538 4.6446 4.6446 5.2728 5.2728 6.0149 6.0149 6.2036 6.2036 6.2299 6.2299 6.8478 6.8478 7.2555 7.2555 7.3650 7.3650 11.0161 11.0161 11.9634 11.9634 12.4602 12.4602 12.7607 12.7607 k = 0.6714 0.1704-0.0966 ( 2804 PWs) bands (ev): -6.2407 -6.2407 -3.2754 -3.2754 -3.2409 -3.2409 -2.4072 -2.4072 0.4429 0.4429 0.5295 0.5295 1.8775 1.8775 2.2570 2.2570 2.8162 2.8162 3.9449 3.9449 4.5240 4.5240 5.2712 5.2712 6.0944 6.0944 6.1947 6.1947 6.2802 6.2802 6.8230 6.8230 7.2784 7.2784 7.3607 7.3607 11.0662 11.0662 11.9857 11.9857 12.5209 12.5209 12.7117 12.7117 k = 0.6636 0.1753-0.0834 ( 2802 PWs) bands (ev): -6.2668 -6.2668 -3.2716 -3.2716 -3.2042 -3.2042 -2.3414 -2.3414 0.3921 0.3921 0.4927 0.4927 1.9522 1.9522 2.2505 2.2505 2.7381 2.7381 3.9362 3.9362 4.4009 4.4009 5.2691 5.2691 6.1467 6.1467 6.1604 6.1604 6.3724 6.3724 6.7957 6.7957 7.3112 7.3112 7.3515 7.3515 11.1178 11.1178 12.0097 12.0097 12.5874 12.5874 12.6603 12.6603 k = 0.6558 0.1802-0.0702 ( 2808 PWs) bands (ev): -6.2928 -6.2928 -3.3026 -3.3026 -3.1289 -3.1289 -2.2737 -2.2737 0.3428 0.3428 0.4584 0.4584 2.0285 2.0285 2.1946 2.1946 2.7089 2.7089 3.9280 3.9280 4.2762 4.2762 5.2662 5.2662 6.1269 6.1269 6.1834 6.1834 6.4642 6.4642 6.7654 6.7654 7.3384 7.3384 7.3572 7.3572 11.1703 11.1703 12.0344 12.0344 12.6076 12.6076 12.6594 12.6594 k = 0.6480 0.1850-0.0570 ( 2810 PWs) bands (ev): -6.3185 -6.3185 -3.3334 -3.3334 -3.0499 -3.0499 -2.2048 -2.2048 0.2949 0.2949 0.4266 0.4266 2.0957 2.0957 2.1061 2.1061 2.7224 2.7224 3.9207 3.9207 4.1508 4.1508 5.2621 5.2621 6.0943 6.0943 6.2102 6.2102 6.5460 6.5460 6.7319 6.7319 7.3227 7.3227 7.4192 7.4192 11.2229 11.2229 12.0589 12.0589 12.5547 12.5547 12.7363 12.7363 k = 0.6402 0.1899-0.0438 ( 2812 PWs) bands (ev): -6.3436 -6.3436 -3.3635 -3.3635 -2.9674 -2.9674 -2.1353 -2.1353 0.2483 0.2483 0.3976 0.3976 1.9725 1.9725 2.1849 2.1849 2.7602 2.7602 3.9149 3.9149 4.0254 4.0254 5.2568 5.2568 6.0628 6.0628 6.2286 6.2286 6.6147 6.6147 6.6949 6.6949 7.3055 7.3055 7.4980 7.4980 11.2753 11.2753 12.0809 12.0809 12.5029 12.5029 12.8175 12.8175 k = 0.6325 0.1948-0.0307 ( 2814 PWs) bands (ev): -6.3681 -6.3681 -3.3928 -3.3928 -2.8815 -2.8815 -2.0656 -2.0656 0.2030 0.2030 0.3712 0.3712 1.8378 1.8378 2.2646 2.2646 2.8094 2.8094 3.9007 3.9007 3.9110 3.9110 5.2502 5.2502 6.0323 6.0323 6.2382 6.2382 6.6543 6.6543 6.6715 6.6715 7.2878 7.2878 7.5921 7.5921 11.3268 11.3268 12.0979 12.0979 12.4537 12.4537 12.9022 12.9022 k = 0.6247 0.1996-0.0175 ( 2814 PWs) bands (ev): -6.3918 -6.3918 -3.4209 -3.4209 -2.7925 -2.7925 -1.9964 -1.9964 0.1587 0.1587 0.3477 0.3477 1.6983 1.6983 2.3450 2.3450 2.8634 2.8634 3.7772 3.7772 3.9094 3.9094 5.2421 5.2421 6.0028 6.0028 6.2384 6.2384 6.6103 6.6103 6.7196 6.7196 7.2706 7.2706 7.6983 7.6983 11.3773 11.3773 12.1062 12.1062 12.4089 12.4089 12.9895 12.9895 k = 0.6169 0.2045-0.0043 ( 2814 PWs) bands (ev): -6.4145 -6.4145 -3.4478 -3.4478 -2.7005 -2.7005 -1.9281 -1.9281 0.1152 0.1152 0.3270 0.3270 1.5574 1.5574 2.4257 2.4257 2.9186 2.9186 3.6556 3.6556 3.9108 3.9108 5.2325 5.2325 5.9744 5.9744 6.2288 6.2288 6.5632 6.5632 6.7625 6.7625 7.2544 7.2544 7.8127 7.8127 11.4264 11.4264 12.1025 12.1025 12.3697 12.3697 13.0785 13.0785 k = 0.6091 0.2093 0.0089 ( 2816 PWs) bands (ev): -6.4362 -6.4362 -3.4733 -3.4733 -2.6059 -2.6059 -1.8611 -1.8611 0.0722 0.0722 0.3093 0.3093 1.4171 1.4171 2.5063 2.5063 2.9730 2.9730 3.5366 3.5366 3.9156 3.9156 5.2212 5.2212 5.9471 5.9471 6.2100 6.2100 6.5136 6.5136 6.8028 6.8028 7.2397 7.2397 7.9320 7.9320 11.4738 11.4738 12.0852 12.0852 12.3357 12.3357 13.1681 13.1681 k = 0.6013 0.2142 0.0220 ( 2816 PWs) bands (ev): -6.4567 -6.4567 -3.4973 -3.4973 -2.5086 -2.5086 -1.7958 -1.7958 0.0293 0.0293 0.2945 0.2945 1.2791 1.2791 2.5866 2.5866 3.0249 3.0249 3.4207 3.4207 3.9244 3.9244 5.2083 5.2083 5.9208 5.9208 6.1826 6.1826 6.4624 6.4624 6.8420 6.8420 7.2268 7.2268 8.0531 8.0531 11.5193 11.5193 12.0559 12.0559 12.3037 12.3037 13.2574 13.2574 k = 0.5935 0.2191 0.0352 ( 2820 PWs) bands (ev): -6.4760 -6.4760 -3.5198 -3.5198 -2.4091 -2.4091 -1.7329 -1.7329 -0.0141 -0.0141 0.2826 0.2826 1.1446 1.1446 2.6657 2.6657 3.0734 3.0734 3.3089 3.3089 3.9376 3.9376 5.1936 5.1936 5.8955 5.8955 6.1480 6.1480 6.4105 6.4105 6.8807 6.8807 7.2156 7.2156 8.1739 8.1739 11.5627 11.5627 12.0184 12.0184 12.2699 12.2699 13.3454 13.3454 k = 0.5857 0.2239 0.0484 ( 2820 PWs) bands (ev): -6.4941 -6.4941 -3.5407 -3.5407 -2.3074 -2.3074 -1.6728 -1.6728 -0.0588 -0.0588 0.2737 0.2737 1.0149 1.0149 2.7429 2.7429 3.1174 3.1174 3.2023 3.2023 3.9554 3.9554 5.1771 5.1771 5.8713 5.8713 6.1077 6.1077 6.3591 6.3591 6.9188 6.9188 7.2061 7.2061 8.2923 8.2923 11.6038 11.6038 11.9765 11.9765 12.2318 12.2318 13.3864 13.3864 k = 0.5779 0.2288 0.0616 ( 2818 PWs) bands (ev): -6.5107 -6.5107 -3.5599 -3.5599 -2.2040 -2.2040 -1.6159 -1.6159 -0.1058 -0.1058 0.2676 0.2676 0.8916 0.8916 2.8162 2.8162 3.1028 3.1028 3.1564 3.1564 3.9779 3.9779 5.1588 5.1588 5.8480 5.8480 6.0630 6.0630 6.3092 6.3092 6.9561 6.9561 7.1982 7.1982 8.4070 8.4070 11.6423 11.6423 11.9330 11.9330 12.1890 12.1890 13.4348 13.4348 k = 0.5701 0.2336 0.0747 ( 2818 PWs) bands (ev): -6.5259 -6.5259 -3.5773 -3.5773 -2.0991 -2.0991 -1.5628 -1.5628 -0.1562 -0.1562 0.2641 0.2641 0.7763 0.7763 2.8773 2.8773 3.0189 3.0189 3.1900 3.1900 4.0047 4.0047 5.1389 5.1389 5.8259 5.8259 6.0156 6.0156 6.2620 6.2620 6.9920 6.9920 7.1917 7.1917 8.5164 8.5164 11.6782 11.6782 11.8898 11.8898 12.1424 12.1424 13.4943 13.4943 k = 0.5623 0.2385 0.0879 ( 2820 PWs) bands (ev): -6.5397 -6.5397 -3.5930 -3.5930 -1.9931 -1.9931 -1.5140 -1.5140 -0.2112 -0.2112 0.2631 0.2631 0.6707 0.6707 2.8751 2.8751 3.0017 3.0017 3.2183 3.2183 4.0350 4.0350 5.1174 5.1174 5.8049 5.8049 5.9669 5.9669 6.2184 6.2184 7.0260 7.0260 7.1864 7.1864 8.6192 8.6192 11.7110 11.7110 11.8485 11.8485 12.0939 12.0939 13.5617 13.5617 k = 0.5545 0.2434 0.1011 ( 2822 PWs) bands (ev): -6.5519 -6.5519 -3.6070 -3.6070 -1.8866 -1.8866 -1.4698 -1.4698 -0.2719 -0.2719 0.2642 0.2642 0.5767 0.5767 2.8083 2.8083 3.0525 3.0525 3.2416 3.2416 4.0678 4.0678 5.0950 5.0950 5.7853 5.7853 5.9184 5.9184 6.1791 6.1791 7.0575 7.0575 7.1822 7.1822 8.7142 8.7142 11.7407 11.7407 11.8099 11.8099 12.0452 12.0452 13.6335 13.6335 k = 0.5467 0.2482 0.1143 ( 2826 PWs) bands (ev): -6.5626 -6.5626 -3.6191 -3.6191 -1.7805 -1.7805 -1.4307 -1.4307 -0.3389 -0.3389 0.2668 0.2668 0.4956 0.4956 2.7376 2.7376 3.1104 3.1104 3.2602 3.2602 4.1016 4.1016 5.0722 5.0722 5.7673 5.7673 5.8715 5.8715 6.1448 6.1448 7.0860 7.0860 7.1788 7.1788 8.8002 8.8002 11.7671 11.7671 11.7749 11.7749 11.9983 11.9983 13.7063 13.7063 k = 0.5390 0.2531 0.1274 ( 2822 PWs) bands (ev): -6.5717 -6.5717 -3.6294 -3.6294 -1.6759 -1.6759 -1.3971 -1.3971 -0.4118 -0.4118 0.2706 0.2706 0.4284 0.4284 2.6738 2.6738 3.1645 3.1645 3.2747 3.2747 4.1347 4.1347 5.0498 5.0498 5.7513 5.7513 5.8278 5.8278 6.1158 6.1158 7.1110 7.1110 7.1762 7.1762 8.8759 8.8759 11.7441 11.7441 11.7898 11.7898 11.9550 11.9550 13.7769 13.7769 k = 0.5312 0.2579 0.1406 ( 2828 PWs) bands (ev): -6.5791 -6.5791 -3.6378 -3.6378 -1.5748 -1.5748 -1.3692 -1.3692 -0.4886 -0.4886 0.2749 0.2749 0.3750 0.3750 2.6194 2.6194 3.2118 3.2118 3.2858 3.2858 4.1652 4.1652 5.0290 5.0290 5.7376 5.7376 5.7891 5.7891 6.0923 6.0923 7.1321 7.1321 7.1742 7.1742 8.9399 8.9399 11.7182 11.7182 11.8086 11.8086 11.9169 11.9169 13.8417 13.8417 k = 0.5234 0.2628 0.1538 ( 2832 PWs) bands (ev): -6.5850 -6.5850 -3.6444 -3.6444 -1.4806 -1.4806 -1.3473 -1.3473 -0.5655 -0.5655 0.2791 0.2791 0.3349 0.3349 2.5758 2.5758 3.2506 3.2506 3.2938 3.2938 4.1915 4.1915 5.0109 5.0109 5.7266 5.7266 5.7567 5.7567 6.0741 6.0741 7.1489 7.1489 7.1728 7.1728 8.9913 8.9913 11.6975 11.6975 11.8235 11.8235 11.8856 11.8856 13.8973 13.8973 k = 0.5156 0.2677 0.1670 ( 2834 PWs) bands (ev): -6.5891 -6.5891 -3.6491 -3.6491 -1.3991 -1.3991 -1.3315 -1.3315 -0.6354 -0.6354 0.2825 0.2825 0.3072 0.3072 2.5439 2.5439 3.2795 3.2795 3.2992 3.2992 4.2117 4.2117 4.9969 4.9969 5.7185 5.7185 5.7323 5.7323 6.0613 6.0613 7.1612 7.1612 7.1718 7.1718 9.0288 9.0288 11.6825 11.6825 11.8343 11.8343 11.8623 11.8623 13.9403 13.9403 k = 0.5078 0.2725 0.1802 ( 2830 PWs) bands (ev): -6.5916 -6.5916 -3.6520 -3.6520 -1.3407 -1.3407 -1.3220 -1.3220 -0.6874 -0.6874 0.2848 0.2848 0.2910 0.2910 2.5245 2.5245 3.2974 3.2974 3.3024 3.3024 4.2245 4.2245 4.9880 4.9880 5.7136 5.7136 5.7171 5.7171 6.0536 6.0536 7.1685 7.1685 7.1713 7.1713 9.0517 9.0517 11.6733 11.6733 11.8407 11.8407 11.8479 11.8479 13.9674 13.9675 k = 0.5000 0.2774 0.1933 ( 2818 PWs) bands (ev): -6.5925 -6.5925 -3.6529 -3.6529 -1.3190 -1.3190 -1.3187 -1.3187 -0.7072 -0.7072 0.2856 0.2856 0.2857 0.2857 2.5180 2.5180 3.3033 3.3033 3.3035 3.3035 4.2288 4.2288 4.9849 4.9849 5.7118 5.7118 5.7120 5.7120 6.0511 6.0511 7.1707 7.1707 7.1715 7.1715 9.0594 9.0594 11.6702 11.6702 11.8421 11.8421 11.8438 11.8438 13.9760 13.9760 k = 0.5000 0.2774 0.1933 ( 2818 PWs) bands (ev): -6.5925 -6.5925 -3.6529 -3.6529 -1.3190 -1.3190 -1.3187 -1.3187 -0.7072 -0.7072 0.2856 0.2856 0.2857 0.2857 2.5180 2.5180 3.3033 3.3033 3.3035 3.3035 4.2288 4.2288 4.9849 4.9849 5.7118 5.7118 5.7120 5.7120 6.0511 6.0511 7.1707 7.1707 7.1715 7.1715 9.0594 9.0594 11.6702 11.6702 11.8421 11.8421 11.8438 11.8438 13.9760 13.9761 k = 0.4868 0.2701 0.1882 ( 2836 PWs) bands (ev): -6.5938 -6.5938 -3.6498 -3.6498 -1.3188 -1.3188 -1.3185 -1.3185 -0.7065 -0.7065 0.2864 0.2864 0.2865 0.2865 2.5184 2.5184 3.2998 3.2998 3.2999 3.2999 4.2107 4.2107 5.0009 5.0009 5.7172 5.7172 5.7174 5.7174 6.0478 6.0478 7.1655 7.1655 7.1663 7.1663 9.0587 9.0587 11.6673 11.6673 11.8472 11.8472 11.8490 11.8490 13.9757 13.9757 k = 0.4737 0.2628 0.1832 ( 2827 PWs) bands (ev): -6.5977 -6.5977 -3.6405 -3.6405 -1.3183 -1.3183 -1.3180 -1.3180 -0.7042 -0.7042 0.2888 0.2888 0.2889 0.2889 2.5197 2.5197 3.2892 3.2892 3.2894 3.2894 4.1605 4.1605 5.0442 5.0442 5.7331 5.7331 5.7333 5.7333 6.0382 6.0382 7.1500 7.1500 7.1508 7.1508 9.0566 9.0566 11.6583 11.6583 11.8625 11.8625 11.8643 11.8643 13.9746 13.9748 k = 0.4605 0.2555 0.1781 ( 2839 PWs) bands (ev): -6.6042 -6.6042 -3.6252 -3.6252 -1.3175 -1.3175 -1.3172 -1.3172 -0.7004 -0.7004 0.2927 0.2927 0.2929 0.2929 2.5217 2.5217 3.2721 3.2721 3.2722 3.2722 4.0872 4.0872 5.1047 5.1047 5.7592 5.7592 5.7594 5.7594 6.0238 6.0238 7.1245 7.1245 7.1252 7.1252 9.0531 9.0531 11.6434 11.6434 11.8877 11.8877 11.8894 11.8894 13.9729 13.9731 k = 0.4474 0.2482 0.1730 ( 2839 PWs) bands (ev): -6.6131 -6.6131 -3.6038 -3.6038 -1.3163 -1.3163 -1.3160 -1.3160 -0.6951 -0.6951 0.2982 0.2982 0.2983 0.2983 2.5246 2.5246 3.2489 3.2489 3.2490 3.2490 3.9990 3.9990 5.1722 5.1722 5.7949 5.7949 5.7951 5.7951 6.0068 6.0068 7.0894 7.0894 7.0902 7.0902 9.0483 9.0483 11.6226 11.6226 11.9222 11.9222 11.9240 11.9240 13.9705 13.9706 k = 0.4342 0.2409 0.1679 ( 2827 PWs) bands (ev): -6.6243 -6.6243 -3.5766 -3.5766 -1.3147 -1.3147 -1.3144 -1.3144 -0.6884 -0.6884 0.3052 0.3052 0.3053 0.3053 2.5282 2.5282 3.2203 3.2203 3.2204 3.2204 3.9015 3.9015 5.2376 5.2376 5.8395 5.8395 5.8397 5.8397 5.9915 5.9915 7.0454 7.0454 7.0462 7.0462 9.0423 9.0423 11.5959 11.5959 11.9654 11.9654 11.9672 11.9672 13.9675 13.9676 k = 0.4211 0.2336 0.1628 ( 2827 PWs) bands (ev): -6.6377 -6.6377 -3.5438 -3.5438 -1.3128 -1.3128 -1.3125 -1.3125 -0.6801 -0.6801 0.3135 0.3135 0.3137 0.3137 2.5324 2.5324 3.1871 3.1871 3.1872 3.1872 3.7981 3.7981 5.2917 5.2917 5.8920 5.8920 5.8922 5.8922 5.9839 5.9839 6.9932 6.9932 6.9940 6.9940 9.0350 9.0350 11.5635 11.5635 12.0166 12.0166 12.0184 12.0184 13.9637 13.9637 k = 0.4079 0.2263 0.1577 ( 2824 PWs) bands (ev): -6.6530 -6.6530 -3.5056 -3.5056 -1.3106 -1.3106 -1.3103 -1.3103 -0.6704 -0.6704 0.3232 0.3232 0.3233 0.3233 2.5371 2.5371 3.1502 3.1502 3.1503 3.1503 3.6911 3.6911 5.3257 5.3257 5.9516 5.9516 5.9518 5.9518 5.9914 5.9914 6.9338 6.9338 6.9346 6.9346 9.0265 9.0265 11.5258 11.5258 12.0748 12.0748 12.0766 12.0766 13.9594 13.9594 k = 0.3947 0.2190 0.1526 ( 2824 PWs) bands (ev): -6.6701 -6.6701 -3.4622 -3.4622 -1.3080 -1.3080 -1.3077 -1.3077 -0.6593 -0.6593 0.3340 0.3340 0.3342 0.3342 2.5423 2.5423 3.1103 3.1103 3.1104 3.1104 3.5820 3.5820 5.3328 5.3328 6.0170 6.0170 6.0170 6.0170 6.0200 6.0200 6.8682 6.8682 6.8690 6.8690 9.0170 9.0170 11.4831 11.4831 12.1391 12.1391 12.1410 12.1410 13.9544 13.9544 k = 0.3816 0.2117 0.1475 ( 2830 PWs) bands (ev): -6.6886 -6.6886 -3.4138 -3.4138 -1.3050 -1.3050 -1.3047 -1.3047 -0.6468 -0.6468 0.3460 0.3460 0.3461 0.3461 2.5477 2.5477 3.0684 3.0684 3.0685 3.0685 3.4717 3.4717 5.3120 5.3120 6.0702 6.0702 6.0870 6.0870 6.0872 6.0872 6.7977 6.7977 6.7986 6.7986 9.0065 9.0065 11.4359 11.4359 12.2086 12.2086 12.2104 12.2104 13.9489 13.9489 k = 0.3684 0.2044 0.1425 ( 2818 PWs) bands (ev): -6.7085 -6.7085 -3.3608 -3.3608 -1.3016 -1.3016 -1.3013 -1.3013 -0.6328 -0.6328 0.3588 0.3588 0.3590 0.3590 2.5530 2.5530 3.0251 3.0251 3.0252 3.0252 3.3611 3.3611 5.2673 5.2673 6.1384 6.1384 6.1596 6.1596 6.1598 6.1598 6.7242 6.7242 6.7251 6.7251 8.9950 8.9950 11.3850 11.3850 12.2822 12.2822 12.2841 12.2841 13.9428 13.9428 k = 0.3553 0.1971 0.1374 ( 2812 PWs) bands (ev): -6.7294 -6.7294 -3.3034 -3.3034 -1.2979 -1.2979 -1.2976 -1.2976 -0.6175 -0.6175 0.3725 0.3725 0.3727 0.3727 2.5579 2.5579 2.9812 2.9812 2.9812 2.9812 3.2510 3.2510 5.2048 5.2048 6.2188 6.2188 6.2312 6.2312 6.2314 6.2314 6.6515 6.6515 6.6524 6.6524 8.9828 8.9828 11.3310 11.3310 12.3591 12.3591 12.3611 12.3611 13.9362 13.9362 k = 0.3421 0.1898 0.1323 ( 2815 PWs) bands (ev): -6.7513 -6.7513 -3.2418 -3.2418 -1.2938 -1.2938 -1.2935 -1.2935 -0.6010 -0.6010 0.3868 0.3868 0.3870 0.3870 2.5616 2.5616 2.9373 2.9373 2.9374 2.9374 3.1421 3.1421 5.1293 5.1293 6.2923 6.2923 6.2924 6.2924 6.3067 6.3067 6.5890 6.5890 6.5899 6.5899 8.9699 8.9699 11.2746 11.2746 12.4383 12.4383 12.4403 12.4403 13.9291 13.9291 k = 0.3289 0.1825 0.1272 ( 2821 PWs) bands (ev): -6.7737 -6.7737 -3.1765 -3.1765 -1.2894 -1.2894 -1.2891 -1.2891 -0.5831 -0.5831 0.4016 0.4016 0.4017 0.4017 2.5630 2.5630 2.8941 2.8941 2.8941 2.8941 3.0359 3.0359 5.0446 5.0446 6.3165 6.3165 6.3166 6.3166 6.3985 6.3985 6.5633 6.5633 6.5642 6.5642 8.9564 8.9564 11.2167 11.2167 12.5189 12.5189 12.5210 12.5210 13.9215 13.9215 k = 0.3158 0.1752 0.1221 ( 2818 PWs) bands (ev): -6.7967 -6.7967 -3.1076 -3.1076 -1.2846 -1.2846 -1.2843 -1.2843 -0.5641 -0.5641 0.4166 0.4166 0.4168 0.4168 2.5598 2.5598 2.8520 2.8520 2.8521 2.8521 2.9347 2.9347 4.9534 4.9534 6.2796 6.2796 6.2799 6.2799 6.4922 6.4922 6.5985 6.5985 6.5992 6.5992 8.9425 8.9425 11.1581 11.1581 12.6002 12.6002 12.6023 12.6023 13.9135 13.9135 k = 0.3026 0.1679 0.1170 ( 2818 PWs) bands (ev): -6.8198 -6.8198 -3.0354 -3.0354 -1.2795 -1.2795 -1.2792 -1.2792 -0.5439 -0.5439 0.4317 0.4317 0.4318 0.4318 2.5471 2.5471 2.8117 2.8117 2.8117 2.8117 2.8434 2.8434 4.8578 4.8578 6.2062 6.2062 6.2067 6.2067 6.5860 6.5860 6.6700 6.6700 6.6706 6.6706 8.9281 8.9281 11.0994 11.0994 12.6813 12.6813 12.6834 12.6834 13.9051 13.9051 k = 0.2895 0.1606 0.1119 ( 2818 PWs) bands (ev): -6.8431 -6.8431 -2.9602 -2.9602 -1.2740 -1.2740 -1.2737 -1.2737 -0.5226 -0.5226 0.4466 0.4466 0.4468 0.4468 2.5159 2.5159 2.7709 2.7709 2.7735 2.7735 2.7735 2.7735 4.7593 4.7593 6.1193 6.1193 6.1199 6.1199 6.6788 6.6788 6.7551 6.7551 6.7556 6.7556 8.9135 8.9135 11.0414 11.0414 12.7615 12.7615 12.7636 12.7636 13.8963 13.8963 k = 0.2763 0.1533 0.1068 ( 2815 PWs) bands (ev): -6.8663 -6.8663 -2.8823 -2.8823 -1.2683 -1.2683 -1.2679 -1.2679 -0.5004 -0.5004 0.4612 0.4612 0.4614 0.4614 2.4579 2.4579 2.7255 2.7255 2.7379 2.7379 2.7379 2.7379 4.6592 4.6592 6.0268 6.0268 6.0275 6.0275 6.7696 6.7696 6.8457 6.8457 6.8463 6.8463 8.8988 8.8988 10.9849 10.9849 12.8402 12.8402 12.8423 12.8423 13.8872 13.8872 k = 0.2632 0.1460 0.1018 ( 2809 PWs) bands (ev): -6.8892 -6.8892 -2.8019 -2.8019 -1.2622 -1.2622 -1.2619 -1.2619 -0.4772 -0.4772 0.4753 0.4753 0.4754 0.4754 2.3768 2.3768 2.7033 2.7033 2.7052 2.7052 2.7053 2.7053 4.5587 4.5587 5.9317 5.9317 5.9324 5.9324 6.8578 6.8578 6.9390 6.9390 6.9395 6.9395 8.8840 8.8840 10.9304 10.9304 12.9167 12.9167 12.9189 12.9189 13.8779 13.8779 k = 0.2500 0.1387 0.0967 ( 2810 PWs) bands (ev): -6.9117 -6.9117 -2.7195 -2.7195 -1.2560 -1.2560 -1.2556 -1.2556 -0.4532 -0.4532 0.4886 0.4886 0.4887 0.4887 2.2830 2.2830 2.6758 2.6758 2.6758 2.6758 2.6939 2.6939 4.4587 4.4587 5.8355 5.8355 5.8362 5.8362 6.9426 6.9426 7.0333 7.0333 7.0338 7.0338 8.8693 8.8693 10.8785 10.8785 12.9907 12.9907 12.9929 12.9929 13.8684 13.8684 k = 0.2368 0.1314 0.0916 ( 2801 PWs) bands (ev): -6.9338 -6.9338 -2.6352 -2.6352 -1.2494 -1.2494 -1.2491 -1.2491 -0.4286 -0.4286 0.5010 0.5010 0.5011 0.5011 2.1835 2.1835 2.6498 2.6498 2.6499 2.6499 2.6901 2.6901 4.3603 4.3603 5.7392 5.7392 5.7399 5.7399 7.0237 7.0237 7.1277 7.1277 7.1283 7.1283 8.8547 8.8547 10.8298 10.8298 13.0615 13.0615 13.0638 13.0638 13.8588 13.8588 k = 0.2237 0.1241 0.0865 ( 2801 PWs) bands (ev): -6.9552 -6.9552 -2.5494 -2.5494 -1.2428 -1.2428 -1.2424 -1.2424 -0.4034 -0.4034 0.5123 0.5123 0.5125 0.5125 2.0817 2.0817 2.6276 2.6276 2.6277 2.6277 2.6884 2.6884 4.2644 4.2644 5.6434 5.6434 5.6441 5.6441 7.1004 7.1004 7.2216 7.2216 7.2221 7.2221 8.8404 8.8404 10.7846 10.7846 13.1289 13.1289 13.1312 13.1312 13.8490 13.8490 k = 0.2105 0.1168 0.0814 ( 2795 PWs) bands (ev): -6.9758 -6.9758 -2.4624 -2.4624 -1.2360 -1.2360 -1.2356 -1.2356 -0.3777 -0.3777 0.5224 0.5224 0.5226 0.5226 1.9793 1.9793 2.6091 2.6091 2.6092 2.6092 2.6869 2.6869 4.1718 4.1718 5.5487 5.5487 5.5494 5.5494 7.1726 7.1726 7.3142 7.3142 7.3148 7.3148 8.8264 8.8264 10.7434 10.7434 13.1925 13.1925 13.1948 13.1948 13.8394 13.8394 k = 0.1974 0.1095 0.0763 ( 2789 PWs) bands (ev): -6.9957 -6.9957 -2.3746 -2.3746 -1.2291 -1.2291 -1.2287 -1.2287 -0.3519 -0.3519 0.5313 0.5313 0.5315 0.5315 1.8772 1.8772 2.5946 2.5946 2.5947 2.5947 2.6846 2.6846 4.0834 4.0834 5.4556 5.4556 5.4563 5.4563 7.2397 7.2397 7.4051 7.4051 7.4057 7.4057 8.8128 8.8128 10.7063 10.7063 13.2519 13.2519 13.2542 13.2542 13.8299 13.8299 k = 0.1842 0.1022 0.0712 ( 2798 PWs) bands (ev): -7.0146 -7.0146 -2.2865 -2.2865 -1.2222 -1.2222 -1.2218 -1.2218 -0.3260 -0.3260 0.5388 0.5388 0.5389 0.5389 1.7761 1.7761 2.5838 2.5838 2.5840 2.5840 2.6808 2.6808 3.9999 3.9999 5.3646 5.3646 5.3654 5.3654 7.3017 7.3017 7.4936 7.4936 7.4942 7.4942 8.7998 8.7998 10.6736 10.6736 13.3071 13.3071 13.3094 13.3094 13.8207 13.8207 k = 0.1711 0.0949 0.0661 ( 2792 PWs) bands (ev): -7.0325 -7.0325 -2.1983 -2.1983 -1.2153 -1.2153 -1.2150 -1.2150 -0.3002 -0.3002 0.5449 0.5449 0.5451 0.5451 1.6765 1.6765 2.5769 2.5769 2.5770 2.5770 2.6750 2.6750 3.9221 3.9221 5.2763 5.2763 5.2770 5.2770 7.3583 7.3583 7.5792 7.5792 7.5798 7.5798 8.7873 8.7873 10.6454 10.6454 13.3577 13.3577 13.3600 13.3600 13.8120 13.8120 k = 0.1579 0.0876 0.0611 ( 2798 PWs) bands (ev): -7.0493 -7.0493 -2.1108 -2.1108 -1.2086 -1.2086 -1.2082 -1.2082 -0.2748 -0.2748 0.5497 0.5497 0.5499 0.5499 1.5789 1.5789 2.5735 2.5735 2.5737 2.5737 2.6669 2.6669 3.8506 3.8506 5.1910 5.1910 5.1918 5.1918 7.4095 7.4095 7.6614 7.6614 7.6620 7.6620 8.7755 8.7755 10.6214 10.6214 13.4035 13.4035 13.4059 13.4059 13.8039 13.8039 k = 0.1447 0.0803 0.0560 ( 2798 PWs) bands (ev): -7.0650 -7.0650 -2.0244 -2.0244 -1.2020 -1.2020 -1.2016 -1.2016 -0.2500 -0.2500 0.5533 0.5533 0.5535 0.5535 1.4838 1.4838 2.5733 2.5733 2.5736 2.5736 2.6563 2.6563 3.7859 3.7859 5.1093 5.1093 5.1101 5.1101 7.4553 7.4553 7.7397 7.7397 7.7403 7.7403 8.7643 8.7643 10.6017 10.6017 13.4445 13.4445 13.4468 13.4468 13.7968 13.7968 k = 0.1316 0.0730 0.0509 ( 2780 PWs) bands (ev): -7.0795 -7.0795 -1.9397 -1.9397 -1.1956 -1.1956 -1.1953 -1.1953 -0.2261 -0.2261 0.5557 0.5557 0.5559 0.5559 1.3919 1.3919 2.5761 2.5761 2.5764 2.5764 2.6434 2.6434 3.7283 3.7283 5.0318 5.0318 5.0326 5.0326 7.4958 7.4958 7.8134 7.8134 7.8141 7.8141 8.7540 8.7540 10.5859 10.5859 13.4804 13.4804 13.4827 13.4827 13.7908 13.7908 k = 0.1184 0.0657 0.0458 ( 2780 PWs) bands (ev): -7.0928 -7.0928 -1.8577 -1.8577 -1.1896 -1.1896 -1.1893 -1.1893 -0.2034 -0.2034 0.5572 0.5572 0.5573 0.5573 1.3038 1.3038 2.5814 2.5814 2.5816 2.5816 2.6283 2.6283 3.6780 3.6780 4.9589 4.9589 4.9598 4.9598 7.5312 7.5312 7.8822 7.8822 7.8829 7.8829 8.7445 8.7445 10.5737 10.5737 13.5110 13.5110 13.5134 13.5134 13.7863 13.7863 k = 0.1053 0.0584 0.0407 ( 2786 PWs) bands (ev): -7.1048 -7.1048 -1.7791 -1.7791 -1.1840 -1.1840 -1.1836 -1.1836 -0.1821 -0.1821 0.5578 0.5578 0.5580 0.5580 1.2203 1.2203 2.5885 2.5885 2.5888 2.5888 2.6116 2.6116 3.6348 3.6348 4.8913 4.8913 4.8922 4.8922 7.5617 7.5617 7.9455 7.9455 7.9461 7.9461 8.7358 8.7358 10.5647 10.5647 13.5365 13.5365 13.5388 13.5388 13.7836 13.7836 k = 0.0921 0.0511 0.0356 ( 2777 PWs) bands (ev): -7.1154 -7.1154 -1.7051 -1.7051 -1.1788 -1.1788 -1.1785 -1.1785 -0.1627 -0.1627 0.5577 0.5577 0.5579 0.5579 1.1423 1.1423 2.5939 2.5939 2.5971 2.5971 2.5974 2.5974 3.5984 3.5984 4.8296 4.8296 4.8304 4.8304 7.5875 7.5875 8.0027 8.0027 8.0033 8.0033 8.7281 8.7281 10.5584 10.5584 13.5567 13.5567 13.5590 13.5590 13.7826 13.7826 k = 0.0789 0.0438 0.0305 ( 2774 PWs) bands (ev): -7.1247 -7.1247 -1.6367 -1.6367 -1.1742 -1.1742 -1.1738 -1.1738 -0.1453 -0.1453 0.5572 0.5572 0.5574 0.5574 1.0710 1.0710 2.5761 2.5761 2.6063 2.6063 2.6066 2.6066 3.5685 3.5685 4.7743 4.7743 4.7752 4.7752 7.6091 7.6091 8.0534 8.0534 8.0541 8.0541 8.7213 8.7213 10.5542 10.5542 13.5721 13.5721 13.5744 13.5744 13.7834 13.7834 k = 0.0658 0.0365 0.0254 ( 2780 PWs) bands (ev): -7.1326 -7.1326 -1.5752 -1.5752 -1.1701 -1.1701 -1.1698 -1.1698 -0.1302 -0.1302 0.5564 0.5564 0.5566 0.5566 1.0074 1.0074 2.5590 2.5590 2.6156 2.6156 2.6159 2.6159 3.5445 3.5445 4.7261 4.7261 4.7270 4.7270 7.6266 7.6266 8.0971 8.0971 8.0978 8.0978 8.7155 8.7155 10.5518 10.5518 13.5833 13.5833 13.5854 13.5854 13.7855 13.7855 k = 0.0526 0.0292 0.0204 ( 2792 PWs) bands (ev): -7.1392 -7.1392 -1.5221 -1.5221 -1.1668 -1.1668 -1.1664 -1.1664 -0.1176 -0.1176 0.5555 0.5555 0.5557 0.5557 0.9529 0.9529 2.5436 2.5436 2.6243 2.6243 2.6247 2.6247 3.5258 3.5258 4.6857 4.6857 4.6866 4.6866 7.6405 7.6405 8.1335 8.1335 8.1342 8.1342 8.7108 8.7108 10.5505 10.5505 13.5908 13.5908 13.5930 13.5930 13.7885 13.7885 k = 0.0395 0.0219 0.0153 ( 2789 PWs) bands (ev): -7.1442 -7.1442 -1.4788 -1.4788 -1.1641 -1.1641 -1.1637 -1.1637 -0.1077 -0.1077 0.5547 0.5547 0.5548 0.5548 0.9088 0.9088 2.5306 2.5306 2.6318 2.6318 2.6322 2.6322 3.5119 3.5119 4.6535 4.6535 4.6545 4.6545 7.6510 7.6510 8.1622 8.1622 8.1629 8.1629 8.7070 8.7070 10.5500 10.5500 13.5957 13.5957 13.5978 13.5978 13.7916 13.7916 k = 0.0263 0.0146 0.0102 ( 2789 PWs) bands (ev): -7.1478 -7.1478 -1.4467 -1.4467 -1.1621 -1.1621 -1.1617 -1.1617 -0.1007 -0.1007 0.5539 0.5539 0.5541 0.5541 0.8763 0.8763 2.5208 2.5208 2.6376 2.6376 2.6380 2.6380 3.5023 3.5023 4.6302 4.6302 4.6311 4.6311 7.6583 7.6583 8.1829 8.1829 8.1836 8.1836 8.7043 8.7043 10.5500 10.5500 13.5986 13.5986 13.6007 13.6007 13.7942 13.7942 k = 0.0132 0.0073 0.0051 ( 2789 PWs) bands (ev): -7.1500 -7.1500 -1.4269 -1.4269 -1.1609 -1.1609 -1.1606 -1.1606 -0.0964 -0.0964 0.5535 0.5535 0.5536 0.5536 0.8563 0.8563 2.5147 2.5147 2.6413 2.6413 2.6417 2.6417 3.4967 3.4967 4.6160 4.6160 4.6170 4.6170 7.6626 7.6626 8.1954 8.1954 8.1961 8.1961 8.7027 8.7027 10.5500 10.5500 13.6001 13.6001 13.6022 13.6022 13.7960 13.7960 k = 0.0000 0.0000 0.0000 ( 2795 PWs) bands (ev): -7.1508 -7.1508 -1.4203 -1.4203 -1.1605 -1.1605 -1.1602 -1.1602 -0.0950 -0.0950 0.5533 0.5533 0.5535 0.5535 0.8496 0.8496 2.5127 2.5127 2.6425 2.6425 2.6429 2.6429 3.4949 3.4949 4.6112 4.6112 4.6122 4.6122 7.6640 7.6640 8.1995 8.1995 8.2003 8.2003 8.7022 8.7022 10.5501 10.5501 13.6006 13.6006 13.6027 13.6027 13.7966 13.7966 k = 0.0000 0.0000 0.0000 ( 2795 PWs) bands (ev): -7.1508 -7.1508 -1.4203 -1.4203 -1.1605 -1.1605 -1.1602 -1.1602 -0.0950 -0.0950 0.5533 0.5533 0.5535 0.5535 0.8496 0.8496 2.5127 2.5127 2.6425 2.6425 2.6429 2.6429 3.4949 3.4949 4.6112 4.6112 4.6122 4.6122 7.6640 7.6640 8.1995 8.1995 8.2003 8.2003 8.7022 8.7022 10.5501 10.5501 13.6006 13.6006 13.6027 13.6027 13.7966 13.7966 k = 0.0077-0.0048-0.0131 ( 2787 PWs) bands (ev): -7.1498 -7.1498 -1.4205 -1.4205 -1.1740 -1.1740 -1.1631 -1.1631 -0.0837 -0.0837 0.5516 0.5516 0.5581 0.5581 0.8511 0.8511 2.5200 2.5200 2.6330 2.6330 2.6407 2.6407 3.5043 3.5043 4.6117 4.6117 4.6155 4.6155 7.6640 7.6640 8.1974 8.1974 8.1989 8.1989 8.6965 8.6965 10.5513 10.5513 13.5652 13.5652 13.5677 13.5677 13.8303 13.8303 k = 0.0155-0.0097-0.0262 ( 2785 PWs) bands (ev): -7.1470 -7.1470 -1.4212 -1.4212 -1.2131 -1.2131 -1.1712 -1.1712 -0.0522 -0.0522 0.5466 0.5466 0.5726 0.5726 0.8558 0.8558 2.5418 2.5418 2.6051 2.6051 2.6347 2.6347 3.5310 3.5310 4.6119 4.6119 4.6267 4.6267 7.6636 7.6636 8.1901 8.1901 8.1956 8.1956 8.6797 8.6797 10.5548 10.5548 13.4895 13.4895 13.5023 13.5023 13.8952 13.8952 k = 0.0232-0.0145-0.0393 ( 2783 PWs) bands (ev): -7.1423 -7.1423 -1.4226 -1.4226 -1.2728 -1.2728 -1.1846 -1.1846 -0.0061 -0.0061 0.5387 0.5387 0.5971 0.5971 0.8641 0.8641 2.5624 2.5624 2.5776 2.5776 2.6247 2.6247 3.5715 3.5715 4.6123 4.6123 4.6455 4.6455 7.6628 7.6628 8.1780 8.1780 8.1899 8.1899 8.6522 8.6522 10.5609 10.5609 13.4007 13.4007 13.4346 13.4346 13.9657 13.9657 k = 0.0310-0.0193-0.0523 ( 2783 PWs) bands (ev): -7.1358 -7.1358 -1.4249 -1.4249 -1.3477 -1.3477 -1.2030 -1.2030 0.0479 0.0479 0.5288 0.5288 0.6320 0.6320 0.8771 0.8771 2.5089 2.5089 2.6109 2.6109 2.6264 2.6264 3.6216 3.6216 4.6129 4.6129 4.6721 4.6721 7.6609 7.6609 8.1611 8.1611 8.1813 8.1813 8.6150 8.6150 10.5698 10.5698 13.3060 13.3060 13.3720 13.3720 14.0342 14.0342 k = 0.0387-0.0241-0.0654 ( 2781 PWs) bands (ev): -7.1273 -7.1273 -1.4332 -1.4332 -1.4284 -1.4284 -1.2260 -1.2260 0.1037 0.1037 0.5179 0.5179 0.6763 0.6763 0.8970 0.8970 2.4482 2.4482 2.5933 2.5933 2.6872 2.6872 3.6777 3.6777 4.6141 4.6141 4.7066 4.7066 7.6573 7.6573 8.1397 8.1397 8.1688 8.1688 8.5695 8.5695 10.5818 10.5818 13.2079 13.2079 13.3167 13.3167 14.0980 14.0980 k = 0.0464-0.0290-0.0785 ( 2779 PWs) bands (ev): -7.1171 -7.1171 -1.5257 -1.5257 -1.4339 -1.4339 -1.2527 -1.2527 0.1574 0.1574 0.5068 0.5068 0.7259 0.7259 0.9282 0.9282 2.3830 2.3830 2.5720 2.5720 2.7589 2.7589 3.7368 3.7368 4.6158 4.6158 4.7494 4.7494 7.6511 7.6511 8.1139 8.1139 8.1511 8.1511 8.5181 8.5181 10.5973 10.5973 13.1075 13.1075 13.2697 13.2697 14.1555 14.1555 k = 0.0542-0.0338-0.0916 ( 2783 PWs) bands (ev): -7.1050 -7.1050 -1.6227 -1.6227 -1.4427 -1.4427 -1.2818 -1.2818 0.2069 0.2069 0.4965 0.4965 0.7737 0.7737 0.9774 0.9774 2.3153 2.3153 2.5474 2.5474 2.8402 2.8402 3.7968 3.7968 4.6184 4.6184 4.8003 4.8003 7.6412 7.6412 8.0839 8.0839 8.1258 8.1258 8.4641 8.4641 10.6168 10.6168 13.0056 13.0056 13.2313 13.2313 14.2055 14.2055 k = 0.0619-0.0386-0.1047 ( 2783 PWs) bands (ev): -7.0911 -7.0911 -1.7224 -1.7224 -1.4568 -1.4568 -1.3109 -1.3109 0.2518 0.2518 0.4877 0.4877 0.8130 0.8130 1.0495 1.0495 2.2467 2.2467 2.5195 2.5195 2.9300 2.9300 3.8562 3.8562 4.6221 4.6221 4.8593 4.8593 7.6261 7.6261 8.0500 8.0500 8.0902 8.0902 8.4118 8.4118 10.6409 10.6409 12.9025 12.9025 13.2014 13.2014 14.2468 14.2468 k = 0.0696-0.0435-0.1178 ( 2781 PWs) bands (ev): -7.0754 -7.0754 -1.8235 -1.8235 -1.4792 -1.4792 -1.3369 -1.3369 0.2930 0.2930 0.4813 0.4813 0.8436 0.8436 1.1426 1.1426 2.1783 2.1783 2.4888 2.4888 3.0273 3.0273 3.9142 3.9142 4.6269 4.6269 4.9261 4.9261 7.6040 7.6040 8.0125 8.0125 8.0420 8.0420 8.3655 8.3655 10.6700 10.6700 12.7988 12.7988 13.1798 13.1798 14.2783 14.2783 k = 0.0774-0.0483-0.1309 ( 2781 PWs) bands (ev): -7.0579 -7.0579 -1.9252 -1.9252 -1.5121 -1.5121 -1.3573 -1.3573 0.3314 0.3314 0.4775 0.4775 0.8690 0.8690 1.2510 1.2510 2.1110 2.1110 2.4557 2.4557 3.1310 3.1310 3.9704 3.9704 4.6331 4.6331 5.0001 5.0001 7.5720 7.5720 7.9716 7.9716 7.9814 7.9814 8.3279 8.3279 10.7047 10.7047 12.6946 12.6946 13.1660 13.1660 14.2991 14.2991 k = 0.0851-0.0531-0.1440 ( 2783 PWs) bands (ev): -7.0386 -7.0386 -2.0268 -2.0268 -1.5552 -1.5552 -1.3721 -1.3721 0.3683 0.3683 0.4768 0.4768 0.8917 0.8917 1.3698 1.3698 2.0455 2.0455 2.4206 2.4206 3.2403 3.2403 4.0248 4.0248 4.6409 4.6409 5.0808 5.0808 7.5268 7.5268 7.9128 7.9128 7.9277 7.9277 8.2985 8.2985 10.7452 10.7452 12.5903 12.5903 13.1595 13.1595 14.3083 14.3083 k = 0.0929-0.0579-0.1570 ( 2791 PWs) bands (ev): -7.0177 -7.0177 -2.1277 -2.1277 -1.6064 -1.6064 -1.3832 -1.3832 0.4044 0.4044 0.4795 0.4795 0.9133 0.9133 1.4957 1.4957 1.9823 1.9823 2.3842 2.3842 3.3544 3.3544 4.0776 4.0776 4.6503 4.6503 5.1673 5.1673 7.4641 7.4641 7.8428 7.8428 7.8811 7.8811 8.2753 8.2753 10.7918 10.7918 12.4861 12.4861 13.1598 13.1598 14.3052 14.3052 k = 0.1006-0.0628-0.1701 ( 2791 PWs) bands (ev): -6.9950 -6.9950 -2.2275 -2.2275 -1.6636 -1.6636 -1.3921 -1.3921 0.4406 0.4406 0.4855 0.4855 0.9344 0.9344 1.6259 1.6259 1.9219 1.9219 2.3478 2.3478 3.4723 3.4723 4.1291 4.1291 4.6615 4.6615 5.2586 5.2586 7.3812 7.3812 7.7770 7.7770 7.8320 7.8320 8.2562 8.2562 10.8446 10.8446 12.3824 12.3824 13.1661 13.1661 14.2893 14.2893 k = 0.1083-0.0676-0.1832 ( 2787 PWs) bands (ev): -6.9707 -6.9707 -2.3260 -2.3260 -1.7252 -1.7252 -1.4003 -1.4003 0.4772 0.4772 0.4950 0.4950 0.9554 0.9554 1.7574 1.7574 1.8648 1.8648 2.3132 2.3132 3.5934 3.5934 4.1800 4.1800 4.6744 4.6744 5.3539 5.3539 7.2783 7.2783 7.7176 7.7176 7.7809 7.7809 8.2395 8.2395 10.9033 10.9033 12.2793 12.2793 13.1780 13.1780 14.2606 14.2606 k = 0.1161-0.0724-0.1963 ( 2787 PWs) bands (ev): -6.9448 -6.9448 -2.4228 -2.4228 -1.7902 -1.7902 -1.4083 -1.4083 0.5080 0.5080 0.5147 0.5147 0.9761 0.9761 1.8112 1.8112 1.8852 1.8852 2.2851 2.2851 3.7168 3.7168 4.2309 4.2309 4.6893 4.6893 5.4523 5.4523 7.1583 7.1583 7.6634 7.6634 7.7281 7.7281 8.2242 8.2242 10.9676 10.9676 12.1771 12.1771 13.1949 13.1949 14.2193 14.2193 k = 0.1238-0.0772-0.2094 ( 2791 PWs) bands (ev): -6.9174 -6.9174 -2.5178 -2.5178 -1.8577 -1.8577 -1.4168 -1.4168 0.5244 0.5244 0.5533 0.5533 0.9965 0.9965 1.7615 1.7615 1.9955 1.9955 2.2770 2.2770 3.8414 3.8414 4.2824 4.2824 4.7059 4.7059 5.5528 5.5528 7.0253 7.0253 7.6124 7.6124 7.6739 7.6739 8.2095 8.2095 11.0370 11.0370 12.0760 12.0760 13.2166 13.2166 14.1662 14.1662 k = 0.1316-0.0821-0.2225 ( 2797 PWs) bands (ev): -6.8884 -6.8884 -2.6107 -2.6107 -1.9273 -1.9273 -1.4261 -1.4261 0.5440 0.5440 0.5932 0.5932 1.0161 1.0161 1.7159 1.7159 2.0566 2.0566 2.3205 2.3205 3.9660 3.9660 4.3359 4.3359 4.7243 4.7243 5.6546 5.6546 6.8825 6.8825 7.5625 7.5625 7.6188 7.6188 8.1949 8.1949 11.1109 11.1109 11.9763 11.9763 13.2426 13.2426 14.1022 14.1022 k = 0.1393-0.0869-0.2356 ( 2795 PWs) bands (ev): -6.8580 -6.8580 -2.7014 -2.7014 -1.9982 -1.9982 -1.4364 -1.4364 0.5669 0.5669 0.6345 0.6345 1.0345 1.0345 1.6748 1.6748 2.0608 2.0608 2.4237 2.4237 4.0885 4.0885 4.3930 4.3930 4.7444 4.7444 5.7567 5.7567 6.7327 6.7327 7.5127 7.5127 7.5632 7.5632 8.1801 8.1801 11.1883 11.1883 11.8782 11.8782 13.2728 13.2728 14.0285 14.0285 k = 0.1470-0.0917-0.2486 ( 2797 PWs) bands (ev): -6.8262 -6.8262 -2.7897 -2.7897 -2.0702 -2.0702 -1.4478 -1.4478 0.5928 0.5928 0.6774 0.6774 1.0510 1.0510 1.6383 1.6383 2.0405 2.0405 2.5544 2.5544 4.2057 4.2057 4.4568 4.4568 4.7660 4.7660 5.8582 5.8582 6.5779 6.5779 7.4623 7.4623 7.5075 7.5075 8.1648 8.1648 11.2682 11.2682 11.7820 11.7820 13.3072 13.3072 13.9463 13.9463 k = 0.1548-0.0966-0.2617 ( 2799 PWs) bands (ev): -6.7932 -6.7932 -2.8755 -2.8755 -2.1429 -2.1429 -1.4606 -1.4606 0.6217 0.6217 0.7218 0.7218 1.0651 1.0651 1.6065 1.6065 2.0142 2.0142 2.6944 2.6944 4.3124 4.3124 4.5321 4.5321 4.7890 4.7890 5.9581 5.9581 6.4201 6.4201 7.4109 7.4109 7.4524 7.4524 8.1489 8.1489 11.3496 11.3496 11.6881 11.6881 13.3457 13.3457 13.8570 13.8570 k = 0.1625-0.1014-0.2748 ( 2797 PWs) bands (ev): -6.7589 -6.7589 -2.9585 -2.9585 -2.2159 -2.2159 -1.4748 -1.4748 0.6534 0.6534 0.7678 0.7678 1.0758 1.0758 1.5798 1.5798 1.9885 1.9885 2.8375 2.8375 4.4036 4.4036 4.6235 4.6235 4.8130 4.8130 6.0555 6.0555 6.2607 6.2607 7.3586 7.3586 7.3983 7.3983 8.1322 8.1322 11.4311 11.4311 11.5967 11.5967 13.3885 13.3885 13.7621 13.7621 k = 0.1702-0.1062-0.2879 ( 2804 PWs) bands (ev): -6.7235 -6.7235 -3.0387 -3.0387 -2.2891 -2.2891 -1.4905 -1.4905 0.6878 0.6878 0.8152 0.8152 1.0823 1.0823 1.5580 1.5580 1.9666 1.9666 2.9810 2.9810 4.4797 4.4797 4.7301 4.7301 4.8376 4.8376 6.1017 6.1017 6.1489 6.1489 7.3053 7.3053 7.3463 7.3463 8.1146 8.1146 11.5083 11.5083 11.5113 11.5113 13.4355 13.4355 13.6627 13.6627 k = 0.1780-0.1110-0.3010 ( 2798 PWs) bands (ev): -6.6871 -6.6871 -3.1159 -3.1159 -2.3621 -2.3621 -1.5077 -1.5077 0.7249 0.7249 0.8637 0.8637 1.0841 1.0841 1.5415 1.5415 1.9502 1.9502 3.1228 3.1228 4.5457 4.5457 4.8464 4.8464 4.8621 4.8621 5.9452 5.9452 6.2369 6.2369 7.2513 7.2513 7.2973 7.2973 8.0960 8.0960 11.4231 11.4231 11.5887 11.5887 13.4868 13.4868 13.5602 13.5602 k = 0.1857-0.1159-0.3141 ( 2798 PWs) bands (ev): -6.6499 -6.6499 -3.1899 -3.1899 -2.4347 -2.4347 -1.5265 -1.5265 0.7645 0.7645 0.9126 0.9126 1.0814 1.0814 1.5301 1.5301 1.9407 1.9407 3.2611 3.2611 4.6065 4.6065 4.8853 4.8853 4.9671 4.9671 5.7939 5.7939 6.3177 6.3177 7.1966 7.1966 7.2528 7.2528 8.0764 8.0764 11.3416 11.3416 11.6619 11.6619 13.4557 13.4557 13.5418 13.5418 k = 0.1935-0.1207-0.3272 ( 2796 PWs) bands (ev): -6.6118 -6.6118 -3.2606 -3.2606 -2.5067 -2.5067 -1.5468 -1.5468 0.8065 0.8065 0.9591 0.9591 1.0762 1.0762 1.5240 1.5240 1.9387 1.9387 3.3935 3.3935 4.6646 4.6646 4.9055 4.9055 5.0887 5.0887 5.6520 5.6520 6.3889 6.3889 7.1417 7.1417 7.2147 7.2147 8.0558 8.0558 11.2642 11.2642 11.7292 11.7292 13.3502 13.3502 13.5990 13.5990 k = 0.2012-0.1255-0.3402 ( 2796 PWs) bands (ev): -6.5732 -6.5732 -3.3277 -3.3277 -2.5781 -2.5781 -1.5685 -1.5685 0.8508 0.8508 0.9925 0.9925 1.0795 1.0795 1.5232 1.5232 1.9445 1.9445 3.5168 3.5168 4.7216 4.7216 4.9197 4.9197 5.2091 5.2091 5.5256 5.5256 6.4478 6.4478 7.0865 7.0865 7.1854 7.1854 8.0341 8.0341 11.1915 11.1915 11.7892 11.7892 13.2447 13.2447 13.6548 13.6548 k = 0.2089-0.1304-0.3533 ( 2806 PWs) bands (ev): -6.5342 -6.5342 -3.3912 -3.3912 -2.6486 -2.6486 -1.5917 -1.5917 0.8974 0.8974 0.9937 0.9937 1.1107 1.1107 1.5276 1.5276 1.9578 1.9578 3.6261 3.6261 4.7783 4.7783 4.9239 4.9239 5.3266 5.3266 5.4235 5.4235 6.4914 6.4914 7.0315 7.0315 7.1673 7.1673 8.0114 8.0114 11.1239 11.1239 11.8405 11.8405 13.1401 13.1401 13.7007 13.7007 k = 0.2167-0.1352-0.3664 ( 2806 PWs) bands (ev): -6.4950 -6.4950 -3.4508 -3.4508 -2.7180 -2.7180 -1.6162 -1.6162 0.9461 0.9461 0.9721 0.9721 1.1611 1.1611 1.5373 1.5373 1.9780 1.9780 3.7142 3.7142 4.8349 4.8349 4.9158 4.9158 5.3550 5.3550 5.4399 5.4399 6.5176 6.5176 6.9768 6.9768 7.1624 7.1624 7.9875 7.9875 11.0621 11.0621 11.8817 11.8817 13.0373 13.0373 13.7208 13.7208 k = 0.2244-0.1400-0.3795 ( 2802 PWs) bands (ev): -6.4556 -6.4556 -3.5062 -3.5062 -2.7864 -2.7864 -1.6420 -1.6420 0.9408 0.9408 0.9968 0.9968 1.2184 1.2184 1.5520 1.5520 2.0041 2.0041 3.7718 3.7718 4.8918 4.8918 4.9019 4.9019 5.3230 5.3230 5.5477 5.5477 6.5261 6.5261 6.9227 6.9227 7.1706 7.1706 7.9626 7.9626 11.0064 11.0064 11.9117 11.9117 12.9370 12.9370 13.7003 13.7003 k = 0.2321-0.1448-0.3926 ( 2798 PWs) bands (ev): -6.4165 -6.4165 -3.5573 -3.5573 -2.8536 -2.8536 -1.6688 -1.6688 0.9039 0.9039 1.0496 1.0496 1.2792 1.2792 1.5719 1.5719 2.0351 2.0351 3.7890 3.7890 4.8988 4.8988 4.9488 4.9488 5.3205 5.3205 5.6488 5.6488 6.5190 6.5190 6.8694 6.8694 7.1896 7.1896 7.9366 7.9366 10.9575 10.9575 11.9297 11.9297 12.8400 12.8400 13.6448 13.6448 k = 0.2399-0.1497-0.4057 ( 2800 PWs) bands (ev): -6.3777 -6.3777 -3.6039 -3.6039 -2.9194 -2.9194 -1.6966 -1.6966 0.8635 0.8635 1.1042 1.1042 1.3424 1.3424 1.5966 1.5966 2.0698 2.0698 3.7615 3.7615 4.9210 4.9210 5.0061 5.0061 5.3375 5.3375 5.7417 5.7417 6.5001 6.5001 6.8172 6.8172 7.2156 7.2156 7.9096 7.9096 10.9159 10.9159 11.9348 11.9348 12.7469 12.7469 13.5722 13.5722 k = 0.2476-0.1545-0.4188 ( 2792 PWs) bands (ev): -6.3397 -6.3397 -3.6455 -3.6455 -2.9839 -2.9839 -1.7252 -1.7252 0.8205 0.8205 1.1607 1.1607 1.4076 1.4076 1.6263 1.6263 2.1070 2.1070 3.6942 3.6942 4.9712 4.9712 5.0635 5.0635 5.3663 5.3663 5.8252 5.8252 6.4734 6.4734 6.7664 6.7664 7.2448 7.2448 7.8817 7.8817 10.8822 10.8822 11.9268 11.9268 12.6582 12.6582 13.4952 13.4952 k = 0.2554-0.1593-0.4319 ( 2792 PWs) bands (ev): -6.3025 -6.3025 -3.6821 -3.6821 -3.0469 -3.0469 -1.7546 -1.7546 0.7758 0.7758 1.2189 1.2189 1.4746 1.4746 1.6606 1.6606 2.1451 2.1451 3.5979 3.5979 5.0428 5.0428 5.1208 5.1208 5.4030 5.4030 5.8974 5.8974 6.4425 6.4425 6.7173 6.7173 7.2739 7.2739 7.8528 7.8528 10.8567 10.8567 11.9056 11.9056 12.5746 12.5746 13.4207 13.4207 k = 0.2631-0.1641-0.4449 ( 2790 PWs) bands (ev): -6.2666 -6.2666 -3.7132 -3.7132 -3.1083 -3.1083 -1.7845 -1.7845 0.7300 0.7300 1.2788 1.2788 1.5433 1.5433 1.6995 1.6995 2.1821 2.1821 3.4843 3.4843 5.1270 5.1270 5.1779 5.1779 5.4453 5.4453 5.9567 5.9567 6.4107 6.4107 6.6704 6.6704 7.3006 7.3006 7.8232 7.8232 10.8399 10.8399 11.8716 11.8716 12.4965 12.4965 13.3520 13.3520 k = 0.2708-0.1690-0.4580 ( 2790 PWs) bands (ev): -6.2321 -6.2321 -3.7387 -3.7387 -3.1682 -3.1682 -1.8148 -1.8148 0.6835 0.6835 1.3404 1.3404 1.6135 1.6135 1.7428 1.7428 2.2151 2.2151 3.3637 3.3637 5.2160 5.2160 5.2345 5.2345 5.4922 5.4922 6.0009 6.0009 6.3808 6.3808 6.6263 6.6263 7.3232 7.3232 7.7927 7.7927 10.8318 10.8318 11.8257 11.8257 12.4245 12.4245 13.2907 13.2907 k = 0.2786-0.1738-0.4711 ( 2790 PWs) bands (ev): -6.1994 -6.1994 -3.7583 -3.7583 -3.2264 -3.2264 -1.8453 -1.8453 0.6368 0.6368 1.4036 1.4036 1.6851 1.6851 1.7904 1.7904 2.2398 2.2398 3.2452 3.2452 5.2900 5.2900 5.3039 5.3039 5.5435 5.5435 6.0281 6.0281 6.3557 6.3557 6.5856 6.5856 7.3405 7.3405 7.7617 7.7617 10.8327 10.8327 11.7692 11.7692 12.3588 12.3588 13.2372 13.2372 k = 0.2863-0.1786-0.4842 ( 2790 PWs) bands (ev): -6.1688 -6.1688 -3.7717 -3.7717 -3.2830 -3.2830 -1.8760 -1.8760 0.5903 0.5903 1.4685 1.4685 1.7578 1.7578 1.8421 1.8421 2.2496 2.2496 3.1386 3.1386 5.3441 5.3441 5.3860 5.3860 5.5986 5.5986 6.0373 6.0373 6.3368 6.3368 6.5492 6.5492 7.3517 7.3517 7.7300 7.7300 10.8424 10.8424 11.7040 11.7040 12.2999 12.2999 13.1911 13.1912 k = 0.2941-0.1835-0.4973 ( 2788 PWs) bands (ev): -6.1403 -6.1403 -3.7786 -3.7786 -3.3378 -3.3378 -1.9066 -1.9066 0.5440 0.5440 1.5348 1.5348 1.8313 1.8313 1.8976 1.8976 2.2360 2.2360 3.0548 3.0548 5.3959 5.3959 5.4597 5.4597 5.6562 5.6562 6.0301 6.0301 6.3238 6.3238 6.5184 6.5184 7.3563 7.3563 7.6979 7.6979 10.8606 10.8606 11.6321 11.6321 12.2480 12.2480 13.1518 13.1518 k = 0.3018-0.1883-0.5104 ( 2788 PWs) bands (ev): -6.1144 -6.1144 -3.7790 -3.7790 -3.3908 -3.3908 -1.9370 -1.9370 0.4984 0.4984 1.6028 1.6028 1.9042 1.9042 1.9569 1.9569 2.1921 2.1921 3.0032 3.0032 5.4446 5.4446 5.5244 5.5244 5.7131 5.7131 6.0102 6.0102 6.3140 6.3140 6.4946 6.4946 7.3538 7.3538 7.6653 7.6653 10.8866 10.8866 11.5554 11.5554 12.2037 12.2037 13.1180 13.1180 k = 0.3095-0.1931-0.5235 ( 2788 PWs) bands (ev): -6.0911 -6.0911 -3.7726 -3.7726 -3.4420 -3.4420 -1.9672 -1.9672 0.4534 0.4534 1.6723 1.6723 1.9697 1.9697 2.0196 2.0196 2.1229 2.1229 2.9862 2.9862 5.4888 5.4888 5.5809 5.5809 5.7649 5.7649 5.9819 5.9819 6.3048 6.3048 6.4797 6.4797 7.3441 7.3441 7.6323 7.6323 10.9195 10.9195 11.4760 11.4760 12.1672 12.1672 13.0888 13.0888 k = 0.3173-0.1979-0.5365 ( 2792 PWs) bands (ev): -6.0705 -6.0705 -3.7594 -3.7594 -3.4914 -3.4914 -1.9970 -1.9970 0.4094 0.4094 1.7434 1.7434 1.9635 1.9635 2.0857 2.0857 2.0984 2.0984 2.9988 2.9988 5.5267 5.5267 5.6307 5.6307 5.8071 5.8071 5.9491 5.9491 6.2949 6.2949 6.4753 6.4753 7.3271 7.3271 7.5990 7.5990 10.9582 10.9582 11.3957 11.3957 12.1390 12.1390 13.0631 13.0631 k = 0.3250-0.2028-0.5496 ( 2786 PWs) bands (ev): -6.0527 -6.0527 -3.7393 -3.7393 -3.5389 -3.5389 -2.0262 -2.0262 0.3664 0.3664 1.8160 1.8160 1.8523 1.8523 2.1548 2.1548 2.1606 2.1606 3.0325 3.0325 5.5562 5.5562 5.6747 5.6747 5.8367 5.8367 5.9142 5.9142 6.2844 6.2844 6.4822 6.4822 7.3030 7.3030 7.5652 7.5652 11.0010 11.0010 11.3159 11.3159 12.1196 12.1196 13.0399 13.0399 k = 0.3327-0.2076-0.5627 ( 2790 PWs) bands (ev): -6.0377 -6.0377 -3.7124 -3.7124 -3.5845 -3.5845 -2.0548 -2.0548 0.3244 0.3244 1.7155 1.7155 1.8902 1.8902 2.2268 2.2268 2.2372 2.2372 3.0804 3.0804 5.5745 5.5745 5.7129 5.7129 5.8533 5.8533 5.8790 5.8790 6.2752 6.2752 6.4998 6.4998 7.2721 7.2721 7.5308 7.5308 11.0463 11.0463 11.2382 11.2382 12.1094 12.1094 13.0182 13.0182 k = 0.3405-0.2124-0.5758 ( 2788 PWs) bands (ev): -6.0255 -6.0255 -3.6789 -3.6789 -3.6281 -3.6281 -2.0827 -2.0827 0.2836 0.2836 1.5690 1.5690 1.9660 1.9660 2.3014 2.3014 2.3171 2.3171 3.1379 3.1379 5.5792 5.5792 5.7447 5.7447 5.8439 5.8439 5.8590 5.8590 6.2694 6.2694 6.5259 6.5259 7.2350 7.2350 7.4956 7.4956 11.0922 11.0922 11.1635 11.1635 12.1088 12.1088 12.9972 12.9972 k = 0.3482-0.2173-0.5889 ( 2788 PWs) bands (ev): -6.0158 -6.0158 -3.6698 -3.6698 -3.6388 -3.6388 -2.1097 -2.1097 0.2440 0.2440 1.4176 1.4176 2.0433 2.0433 2.3784 2.3784 2.3986 2.3986 3.2017 3.2017 5.5691 5.5691 5.7674 5.7674 5.8087 5.8087 5.8589 5.8589 6.2694 6.2694 6.5577 6.5577 7.1925 7.1925 7.4594 7.4594 11.0927 11.0927 11.1367 11.1367 12.1178 12.1178 12.9761 12.9761 k = 0.3560-0.2221-0.6020 ( 2790 PWs) bands (ev): -6.0085 -6.0085 -3.7096 -3.7096 -3.5924 -3.5924 -2.1359 -2.1359 0.2054 0.2054 1.2638 1.2638 2.1221 2.1221 2.4577 2.4577 2.4811 2.4811 3.2700 3.2700 5.5447 5.5447 5.7719 5.7719 5.7762 5.7762 5.8602 5.8602 6.2762 6.2762 6.5925 6.5925 7.1457 7.1457 7.4217 7.4217 11.0264 11.0264 11.1785 11.1785 12.1359 12.1359 12.9543 12.9543 k = 0.3637-0.2269-0.6151 ( 2794 PWs) bands (ev): -6.0035 -6.0035 -3.7474 -3.7474 -3.5400 -3.5400 -2.1611 -2.1611 0.1679 0.1679 1.1094 1.1094 2.2025 2.2025 2.5388 2.5388 2.5643 2.5643 3.3413 3.3413 5.5078 5.5078 5.7320 5.7320 5.7686 5.7686 5.8676 5.8676 6.2896 6.2896 6.6283 6.6283 7.0957 7.0957 7.3822 7.3822 10.9650 10.9650 11.2164 11.2164 12.1618 12.1618 12.9314 12.9314 k = 0.3714-0.2317-0.6282 ( 2788 PWs) bands (ev): -6.0004 -6.0004 -3.7831 -3.7831 -3.4819 -3.4819 -2.1852 -2.1852 0.1311 0.1311 0.9557 0.9557 2.2844 2.2844 2.6217 2.6217 2.6480 2.6480 3.4146 3.4146 5.4606 5.4606 5.6886 5.6886 5.7493 5.7493 5.8778 5.8778 6.3076 6.3076 6.6637 6.6637 7.0442 7.0442 7.3408 7.3408 10.9087 10.9087 11.2501 11.2501 12.1934 12.1934 12.9070 12.9070 k = 0.6286 0.0457-0.4348 ( 2788 PWs) bands (ev): -6.0004 -6.0004 -3.7831 -3.7831 -3.4819 -3.4819 -2.1852 -2.1852 0.1312 0.1312 0.9557 0.9557 2.2844 2.2844 2.6217 2.6217 2.6480 2.6480 3.4146 3.4146 5.4606 5.4606 5.6886 5.6886 5.7493 5.7493 5.8778 5.8778 6.3077 6.3077 6.6637 6.6637 7.0442 7.0442 7.3408 7.3408 10.9087 10.9087 11.2501 11.2501 12.1934 12.1934 12.9070 12.9070 k = 0.6210 0.0593-0.4348 ( 2788 PWs) bands (ev): -5.9990 -5.9990 -3.8161 -3.8161 -3.4200 -3.4200 -2.2078 -2.2078 0.0957 0.0957 0.8072 0.8072 2.3658 2.3658 2.7041 2.7041 2.7300 2.7300 3.4874 3.4874 5.4061 5.4061 5.6433 5.6433 5.7244 5.7244 5.8868 5.8868 6.3272 6.3272 6.6970 6.6970 6.9943 6.9943 7.2982 7.2982 10.8585 10.8585 11.2792 11.2792 12.2267 12.2267 12.8817 12.8817 k = 0.6134 0.0729-0.4348 ( 2786 PWs) bands (ev): -5.9991 -5.9991 -3.8471 -3.8471 -3.3534 -3.3534 -2.2292 -2.2292 0.0600 0.0600 0.6617 0.6617 2.4485 2.4485 2.7876 2.7876 2.8120 2.8120 3.5604 3.5604 5.3442 5.3442 5.5960 5.5960 5.6961 5.6961 5.8930 5.8930 6.3455 6.3455 6.7284 6.7284 6.9470 6.9470 7.2538 7.2538 10.8131 10.8131 11.3052 11.3052 12.2590 12.2590 12.8551 12.8551 k = 0.6059 0.0865-0.4348 ( 2784 PWs) bands (ev): -6.0003 -6.0003 -3.8762 -3.8762 -3.2824 -3.2824 -2.2494 -2.2494 0.0229 0.0229 0.5208 0.5208 2.5325 2.5325 2.8720 2.8720 2.8938 2.8938 3.6331 3.6331 5.2760 5.2760 5.5475 5.5475 5.6661 5.6661 5.8959 5.8959 6.3596 6.3596 6.7569 6.7569 6.9051 6.9051 7.2082 7.2082 10.7720 10.7720 11.3289 11.3289 12.2865 12.2865 12.8276 12.8276 k = 0.5983 0.1002-0.4348 ( 2792 PWs) bands (ev): -6.0025 -6.0025 -3.9034 -3.9034 -3.2075 -3.2075 -2.2684 -2.2684 -0.0180 -0.0180 0.3875 0.3875 2.6177 2.6177 2.9568 2.9568 2.9751 2.9751 3.7047 3.7047 5.2023 5.2023 5.4982 5.4982 5.6351 5.6351 5.8957 5.8957 6.3661 6.3661 6.7813 6.7813 6.8714 6.8714 7.1626 7.1626 10.7351 10.7351 11.3513 11.3513 12.3060 12.3060 12.7995 12.7995 k = 0.5907 0.1138-0.4348 ( 2784 PWs) bands (ev): -6.0053 -6.0053 -3.9285 -3.9285 -3.1291 -3.1291 -2.2862 -2.2862 -0.0673 -0.0673 0.2667 0.2667 2.7039 2.7039 3.0418 3.0418 3.0557 3.0557 3.7743 3.7743 5.1240 5.1240 5.4484 5.4484 5.6041 5.6041 5.8927 5.8927 6.3628 6.3628 6.7992 6.7992 6.8484 6.8484 7.1196 7.1196 10.7019 10.7019 11.3732 11.3732 12.3148 12.3148 12.7713 12.7713 k = 0.5832 0.1274-0.4348 ( 2788 PWs) bands (ev): -6.0087 -6.0087 -3.9517 -3.9517 -3.0477 -3.0477 -2.3027 -2.3027 -0.1321 -0.1321 0.1660 0.1660 2.7910 2.7910 3.1264 3.1264 3.1351 3.1351 3.8412 3.8412 5.0421 5.0421 5.3979 5.3979 5.5737 5.5737 5.8874 5.8874 6.3489 6.3489 6.8066 6.8066 6.8371 6.8371 7.0836 7.0836 10.6722 10.6722 11.3956 11.3956 12.3115 12.3115 12.7435 12.7435 k = 0.5756 0.1411-0.4348 ( 2788 PWs) bands (ev): -6.0123 -6.0123 -3.9729 -3.9729 -2.9640 -2.9640 -2.3178 -2.3178 -0.2178 -0.2178 0.0914 0.0914 2.8789 2.8789 3.2100 3.2100 3.2131 3.2131 3.9043 3.9043 4.9575 4.9575 5.3468 5.3468 5.5446 5.5446 5.8805 5.8805 6.3257 6.3257 6.7988 6.7988 6.8362 6.8362 7.0596 7.0596 10.6456 10.6456 11.4191 11.4191 12.2961 12.2961 12.7166 12.7166 k = 0.5681 0.1547-0.4348 ( 2786 PWs) bands (ev): -6.0162 -6.0162 -3.9921 -3.9921 -2.8784 -2.8784 -2.3316 -2.3316 -0.3211 -0.3211 0.0402 0.0402 2.9672 2.9672 3.2890 3.2890 3.2921 3.2921 3.9626 3.9626 4.8710 4.8710 5.2951 5.2951 5.5175 5.5175 5.8724 5.8724 6.2961 6.2961 6.7736 6.7736 6.8433 6.8433 7.0505 7.0505 10.6219 10.6219 11.4443 11.4443 12.2695 12.2695 12.6909 12.6909 k = 0.5605 0.1683-0.4348 ( 2790 PWs) bands (ev): -6.0200 -6.0200 -4.0093 -4.0093 -2.7920 -2.7920 -2.3440 -2.3440 -0.4334 -0.4334 0.0045 0.0045 3.0559 3.0559 3.3625 3.3625 3.3715 3.3715 4.0150 4.0150 4.7838 4.7838 5.2431 5.2431 5.4933 5.4933 5.8637 5.8637 6.2632 6.2632 6.7345 6.7345 6.8556 6.8556 7.0535 7.0535 10.6008 10.6008 11.4715 11.4715 12.2336 12.2336 12.6668 12.6668 k = 0.5529 0.1820-0.4348 ( 2790 PWs) bands (ev): -6.0236 -6.0236 -4.0244 -4.0244 -2.7058 -2.7058 -2.3550 -2.3550 -0.5477 -0.5477 -0.0218 -0.0218 3.1444 3.1444 3.4326 3.4326 3.4473 3.4473 4.0605 4.0605 4.6968 4.6968 5.1911 5.1911 5.4727 5.4727 5.8550 5.8550 6.2299 6.2299 6.6875 6.6875 6.8705 6.8705 7.0635 7.0635 10.5823 10.5823 11.5012 11.5012 12.1904 12.1904 12.6447 12.6447 k = 0.5454 0.1956-0.4348 ( 2794 PWs) bands (ev): -6.0270 -6.0270 -4.0376 -4.0376 -2.6210 -2.6210 -2.3646 -2.3646 -0.6591 -0.6591 -0.0420 -0.0420 3.2322 3.2322 3.4985 3.4985 3.5177 3.5177 4.0983 4.0983 4.6114 4.6114 5.1400 5.1400 5.4563 5.4563 5.8466 5.8466 6.1983 6.1983 6.6378 6.6378 6.8861 6.8861 7.0764 7.0764 10.5663 10.5663 11.5334 11.5334 12.1419 12.1419 12.6250 12.6250 k = 0.5378 0.2092-0.4348 ( 2796 PWs) bands (ev): -6.0301 -6.0301 -4.0487 -4.0487 -2.5396 -2.5396 -2.3728 -2.3728 -0.7644 -0.7644 -0.0577 -0.0577 3.3185 3.3185 3.5590 3.5590 3.5806 3.5806 4.1279 4.1279 4.5292 4.5292 5.0911 5.0911 5.4443 5.4443 5.8389 5.8389 6.1699 6.1699 6.5893 6.5893 6.9010 6.9010 7.0896 7.0896 10.5527 10.5527 11.5682 11.5682 12.0903 12.0903 12.6078 12.6078 k = 0.5302 0.2229-0.4348 ( 2800 PWs) bands (ev): -6.0327 -6.0327 -4.0579 -4.0579 -2.4642 -2.4642 -2.3794 -2.3794 -0.8600 -0.8600 -0.0699 -0.0699 3.4023 3.4023 3.6128 3.6128 3.6332 3.6332 4.1493 4.1493 4.4526 4.4526 5.0459 5.0459 5.4365 5.4365 5.8323 5.8323 6.1456 6.1456 6.5448 6.5448 6.9143 6.9143 7.1018 7.1018 10.5415 10.5415 11.6054 11.6054 12.0373 12.0373 12.5934 12.5934 k = 0.5227 0.2365-0.4348 ( 2794 PWs) bands (ev): -6.0348 -6.0348 -4.0649 -4.0649 -2.3981 -2.3981 -2.3846 -2.3846 -0.9421 -0.9421 -0.0790 -0.0790 3.4817 3.4817 3.6580 3.6580 3.6717 3.6717 4.1632 4.1632 4.3850 4.3850 5.0068 5.0068 5.4323 5.4323 5.8268 5.8268 6.1263 6.1263 6.5069 6.5069 6.9253 6.9253 7.1120 7.1120 10.5328 10.5328 11.6443 11.6443 11.9848 11.9848 12.5820 12.5820 k = 0.5151 0.2501-0.4348 ( 2796 PWs) bands (ev): -6.0363 -6.0363 -4.0700 -4.0700 -2.3884 -2.3884 -2.3455 -2.3455 -1.0062 -1.0062 -0.0854 -0.0854 3.5543 3.5543 3.6917 3.6917 3.6927 3.6927 4.1712 4.1712 4.3309 4.3309 4.9762 4.9762 5.4306 5.4306 5.8228 5.8228 6.1122 6.1122 6.4780 6.4780 6.9334 6.9334 7.1197 7.1197 10.5265 10.5265 11.6833 11.6833 11.9355 11.9355 12.5738 12.5738 k = 0.5076 0.2638-0.4348 ( 2796 PWs) bands (ev): -6.0372 -6.0372 -4.0731 -4.0731 -2.3906 -2.3906 -2.3113 -2.3113 -1.0474 -1.0474 -0.0892 -0.0892 3.6159 3.6159 3.6898 3.6898 3.7146 3.7146 4.1750 4.1750 4.2955 4.2955 4.9566 4.9566 5.4302 5.4302 5.8204 5.8204 6.1036 6.1036 6.4598 6.4598 6.9384 6.9384 7.1244 7.1244 10.5227 10.5227 11.7175 11.7175 11.8948 11.8948 12.5688 12.5688 k = 0.5000 0.2774-0.4348 ( 2802 PWs) bands (ev): -6.0376 -6.0376 -4.0741 -4.0741 -2.3913 -2.3913 -2.2994 -2.2994 -1.0617 -1.0617 -0.0905 -0.0905 3.6553 3.6553 3.6711 3.6711 3.7221 3.7221 4.1760 4.1760 4.2832 4.2832 4.9498 4.9498 5.4302 5.4302 5.8195 5.8195 6.1008 6.1008 6.4535 6.4535 6.9401 6.9401 7.1260 7.1260 10.5214 10.5214 11.7333 11.7333 11.8768 11.8768 12.5671 12.5671 k = 0.5000 0.2774-0.4348 ( 2802 PWs) bands (ev): -6.0376 -6.0376 -4.0741 -4.0741 -2.3913 -2.3913 -2.2994 -2.2994 -1.0617 -1.0617 -0.0905 -0.0905 3.6553 3.6553 3.6711 3.6711 3.7221 3.7221 4.1760 4.1760 4.2832 4.2832 4.9498 4.9498 5.4302 5.4302 5.8195 5.8195 6.1008 6.1008 6.4535 6.4535 6.9401 6.9401 7.1260 7.1260 10.5214 10.5214 11.7333 11.7333 11.8768 11.8768 12.5671 12.5671 k = 0.5080 0.2818-0.4227 ( 2796 PWs) bands (ev): -6.0377 -6.0377 -4.0733 -4.0733 -2.3954 -2.3954 -2.2987 -2.2987 -1.0601 -1.0601 -0.0844 -0.0844 3.6417 3.6417 3.6654 3.6654 3.7268 3.7268 4.1268 4.1268 4.3328 4.3328 4.9553 4.9553 5.4358 5.4358 5.8172 5.8172 6.0993 6.0993 6.4527 6.4527 6.9431 6.9431 7.1273 7.1273 10.5215 10.5215 11.7350 11.7350 11.8791 11.8791 12.5680 12.5680 k = 0.5161 0.2863-0.4107 ( 2796 PWs) bands (ev): -6.0381 -6.0381 -4.0710 -4.0710 -2.4075 -2.4075 -2.2966 -2.2966 -1.0554 -1.0554 -0.0664 -0.0664 3.6087 3.6087 3.6486 3.6486 3.7335 3.7335 4.0468 4.0468 4.4142 4.4142 4.9716 4.9716 5.4525 5.4525 5.8104 5.8104 6.0950 6.0950 6.4504 6.4504 6.9519 6.9519 7.1311 7.1311 10.5217 10.5217 11.7401 11.7401 11.8860 11.8860 12.5706 12.5706 k = 0.5241 0.2908-0.3986 ( 2795 PWs) bands (ev): -6.0389 -6.0389 -4.0671 -4.0671 -2.4269 -2.4269 -2.2931 -2.2931 -1.0479 -1.0479 -0.0367 -0.0367 3.5643 3.5643 3.6213 3.6213 3.7351 3.7351 3.9634 3.9634 4.5001 4.5001 4.9976 4.9976 5.4796 5.4796 5.7991 5.7991 6.0880 6.0880 6.4467 6.4467 6.9661 6.9661 7.1375 7.1375 10.5221 10.5221 11.7486 11.7486 11.8974 11.8974 12.5752 12.5752 k = 0.5321 0.2952-0.3865 ( 2789 PWs) bands (ev): -6.0400 -6.0400 -4.0616 -4.0616 -2.4529 -2.4529 -2.2883 -2.2883 -1.0380 -1.0380 0.0043 0.0043 3.5117 3.5117 3.5841 3.5841 3.7301 3.7301 3.8798 3.8798 4.5872 4.5872 5.0318 5.0318 5.5162 5.5162 5.7836 5.7836 6.0784 6.0784 6.4419 6.4419 6.9849 6.9849 7.1464 7.1464 10.5224 10.5224 11.7606 11.7606 11.9130 11.9130 12.5819 12.5819 k = 0.5402 0.2997-0.3744 ( 2793 PWs) bands (ev): -6.0415 -6.0415 -4.0547 -4.0547 -2.4844 -2.4844 -2.2821 -2.2821 -1.0260 -1.0260 0.0558 0.0558 3.4525 3.4525 3.5381 3.5381 3.7185 3.7185 3.7973 3.7973 4.6745 4.6745 5.0727 5.0727 5.5610 5.5610 5.7640 5.7640 6.0664 6.0664 6.4364 6.4364 7.0076 7.0076 7.1578 7.1578 10.5227 10.5227 11.7759 11.7759 11.9325 11.9325 12.5909 12.5909 k = 0.5482 0.3041-0.3623 ( 2793 PWs) bands (ev): -6.0434 -6.0434 -4.0462 -4.0462 -2.5202 -2.5202 -2.2746 -2.2746 -1.0124 -1.0124 0.1172 0.1172 3.3881 3.3881 3.4843 3.4843 3.7006 3.7006 3.7163 3.7163 4.7618 4.7618 5.1183 5.1183 5.6129 5.6129 5.7406 5.7406 6.0524 6.0524 6.4301 6.4301 7.0333 7.0333 7.1717 7.1717 10.5229 10.5229 11.7945 11.7945 11.9557 11.9557 12.6027 12.6027 k = 0.5562 0.3086-0.3502 ( 2802 PWs) bands (ev): -6.0459 -6.0459 -4.0362 -4.0362 -2.5594 -2.5594 -2.2657 -2.2657 -0.9974 -0.9974 0.1877 0.1877 3.3194 3.3194 3.4239 3.4239 3.6370 3.6370 3.6772 3.6772 4.8487 4.8487 5.1670 5.1670 5.6708 5.6708 5.7137 5.7137 6.0367 6.0367 6.4234 6.4234 7.0611 7.0611 7.1878 7.1878 10.5229 10.5229 11.8165 11.8165 11.9820 11.9820 12.6177 12.6177 k = 0.5643 0.3130-0.3382 ( 2803 PWs) bands (ev): -6.0488 -6.0488 -4.0247 -4.0247 -2.6008 -2.6008 -2.2555 -2.2555 -0.9812 -0.9812 0.2664 0.2664 3.2474 3.2474 3.3579 3.3579 3.5594 3.5594 3.6488 3.6488 4.9351 4.9351 5.2169 5.2169 5.6838 5.6838 5.7335 5.7335 6.0199 6.0199 6.4161 6.4161 7.0902 7.0902 7.2063 7.2063 10.5226 10.5226 11.8418 11.8418 12.0112 12.0112 12.6361 12.6361 k = 0.5723 0.3175-0.3261 ( 2795 PWs) bands (ev): -6.0524 -6.0524 -4.0118 -4.0118 -2.6434 -2.6434 -2.2439 -2.2439 -0.9640 -0.9640 0.3524 0.3524 3.1729 3.1729 3.2875 3.2875 3.4834 3.4834 3.6162 3.6162 5.0210 5.0210 5.2661 5.2661 5.6512 5.6512 5.8000 5.8000 6.0028 6.0028 6.4082 6.4082 7.1197 7.1197 7.2269 7.2269 10.5221 10.5221 11.8704 11.8704 12.0428 12.0428 12.6583 12.6583 k = 0.5804 0.3220-0.3140 ( 2798 PWs) bands (ev): -6.0566 -6.0566 -3.9974 -3.9974 -2.6863 -2.6863 -2.2311 -2.2311 -0.9459 -0.9459 0.4450 0.4450 3.0965 3.0965 3.2139 3.2139 3.4088 3.4088 3.5799 3.5799 5.1061 5.1061 5.3125 5.3125 5.6167 5.6167 5.8694 5.8694 5.9863 5.9863 6.3993 6.3993 7.1489 7.1489 7.2495 7.2495 10.5215 10.5215 11.9021 11.9021 12.0763 12.0763 12.6846 12.6846 k = 0.5884 0.3264-0.3019 ( 2797 PWs) bands (ev): -6.0617 -6.0617 -3.9817 -3.9817 -2.7287 -2.7287 -2.2170 -2.2170 -0.9270 -0.9270 0.5434 0.5434 3.0186 3.0186 3.1380 3.1380 3.3354 3.3354 3.5405 3.5405 5.1906 5.1906 5.3531 5.3531 5.5815 5.5815 5.9410 5.9410 5.9717 5.9717 6.3893 6.3893 7.1771 7.1771 7.2739 7.2739 10.5208 10.5208 11.9370 11.9370 12.1114 12.1114 12.7150 12.7150 k = 0.5964 0.3309-0.2898 ( 2795 PWs) bands (ev): -6.0676 -6.0676 -3.9646 -3.9646 -2.7700 -2.7700 -2.2017 -2.2017 -0.9071 -0.9071 0.6468 0.6468 2.9398 2.9398 3.0607 3.0607 3.2630 3.2630 3.4985 3.4985 5.2741 5.2741 5.3836 5.3836 5.5479 5.5479 5.9609 5.9609 6.0141 6.0141 6.3776 6.3776 7.2036 7.2036 7.2999 7.2999 10.5204 10.5204 11.9749 11.9749 12.1479 12.1479 12.7495 12.7495 k = 0.6045 0.3353-0.2777 ( 2791 PWs) bands (ev): -6.0745 -6.0745 -3.9462 -3.9462 -2.8094 -2.8094 -2.1852 -2.1852 -0.8864 -0.8864 0.7545 0.7545 2.8604 2.8604 2.9827 2.9827 3.1914 3.1914 3.4545 3.4545 5.3569 5.3569 5.3967 5.3967 5.5211 5.5211 5.9559 5.9559 6.0880 6.0880 6.3640 6.3640 7.2277 7.2277 7.3273 7.3273 10.5205 10.5205 12.0158 12.0158 12.1855 12.1855 12.7878 12.7878 k = 0.6125 0.3398-0.2657 ( 2796 PWs) bands (ev): -6.0825 -6.0825 -3.9265 -3.9265 -2.8465 -2.8465 -2.1675 -2.1675 -0.8648 -0.8648 0.8659 0.8659 2.7808 2.7808 2.9044 2.9044 3.1208 3.1208 3.4091 3.4091 5.3852 5.3852 5.4387 5.4387 5.5060 5.5060 5.9589 5.9589 6.1624 6.1624 6.3479 6.3479 7.2490 7.2490 7.3558 7.3558 10.5214 10.5214 12.0594 12.0594 12.2241 12.2241 12.8292 12.8292 k = 0.6205 0.3443-0.2536 ( 2796 PWs) bands (ev): -6.0915 -6.0915 -3.9056 -3.9056 -2.8808 -2.8808 -2.1486 -2.1486 -0.8423 -0.8423 0.9802 0.9802 2.7012 2.7012 2.8262 2.8262 3.0510 3.0510 3.3627 3.3627 5.3537 5.3537 5.4970 5.4970 5.5196 5.5196 5.9708 5.9708 6.2367 6.2367 6.3290 6.3290 7.2668 7.2668 7.3849 7.3849 10.5236 10.5236 12.1058 12.1058 12.2637 12.2637 12.8729 12.8729 k = 0.6286 0.3487-0.2415 ( 2804 PWs) bands (ev): -6.1018 -6.1018 -3.8835 -3.8835 -2.9118 -2.9118 -2.1287 -2.1287 -0.8190 -0.8190 1.0969 1.0969 2.6218 2.6218 2.7485 2.7485 2.9822 2.9822 3.3159 3.3159 5.3118 5.3118 5.4844 5.4844 5.5995 5.5995 5.9912 5.9912 6.3072 6.3072 6.3107 6.3107 7.2807 7.2807 7.4144 7.4144 10.5276 10.5276 12.1547 12.1547 12.3042 12.3042 12.9176 12.9176 k = 0.6286 0.3487-0.2415 ( 2804 PWs) bands (ev): -6.1018 -6.1018 -3.8835 -3.8835 -2.9118 -2.9118 -2.1287 -2.1287 -0.8190 -0.8190 1.0969 1.0969 2.6218 2.6218 2.7485 2.7485 2.9822 2.9822 3.3159 3.3159 5.3118 5.3118 5.4844 5.4844 5.5995 5.5995 5.9912 5.9912 6.3072 6.3072 6.3107 6.3107 7.2807 7.2807 7.4144 7.4144 10.5276 10.5276 12.1547 12.1547 12.3042 12.3042 12.9176 12.9176 k = 0.6241 0.3462-0.2265 ( 2796 PWs) bands (ev): -6.1181 -6.1181 -3.8331 -3.8331 -2.9553 -2.9553 -2.1115 -2.1115 -0.8019 -0.8019 1.1724 1.1724 2.5569 2.5569 2.6446 2.6446 2.9649 2.9649 3.3098 3.3098 5.2389 5.2389 5.4716 5.4716 5.7438 5.7438 6.0170 6.0170 6.3031 6.3031 6.3164 6.3164 7.2802 7.2802 7.4226 7.4226 10.5511 10.5511 12.1881 12.1881 12.3359 12.3359 12.9415 12.9415 k = 0.6197 0.3438-0.2115 ( 2801 PWs) bands (ev): -6.1368 -6.1368 -3.7771 -3.7771 -2.9977 -2.9977 -2.0925 -2.0925 -0.7828 -0.7828 1.2495 1.2495 2.4788 2.4788 2.5276 2.5276 2.9634 2.9634 3.3148 3.3148 5.1421 5.1421 5.4706 5.4706 5.8844 5.8844 6.0438 6.0438 6.2975 6.2975 6.3278 6.3278 7.2739 7.2739 7.4280 7.4280 10.5814 10.5814 12.2291 12.2291 12.3535 12.3535 12.9788 12.9788 k = 0.6153 0.3413-0.1965 ( 2801 PWs) bands (ev): -6.1574 -6.1574 -3.7160 -3.7160 -3.0386 -3.0386 -2.0718 -2.0718 -0.7616 -0.7616 1.3277 1.3277 2.3911 2.3911 2.4068 2.4068 2.9687 2.9687 3.3285 3.3285 5.0332 5.0332 5.4711 5.4711 6.0154 6.0154 6.0721 6.0721 6.2992 6.2992 6.3395 6.3395 7.2621 7.2621 7.4312 7.4312 10.6182 10.6182 12.2771 12.2771 12.3591 12.3591 13.0235 13.0235 k = 0.6108 0.3389-0.1815 ( 2801 PWs) bands (ev): -6.1795 -6.1795 -3.6506 -3.6506 -3.0777 -3.0777 -2.0493 -2.0493 -0.7385 -0.7385 1.4062 1.4062 2.2854 2.2854 2.2970 2.2970 2.9775 2.9775 3.3489 3.3489 4.9171 4.9171 5.4695 5.4695 6.1024 6.1024 6.1180 6.1180 6.3268 6.3268 6.3497 6.3497 7.2450 7.2450 7.4328 7.4328 10.6614 10.6614 12.3317 12.3317 12.3558 12.3558 13.0675 13.0675 k = 0.6064 0.3364-0.1665 ( 2802 PWs) bands (ev): -6.2029 -6.2029 -3.5820 -3.5820 -3.1142 -3.1142 -2.0252 -2.0252 -0.7135 -0.7135 1.4833 1.4833 2.1647 2.1647 2.2001 2.2001 2.9886 2.9886 3.3742 3.3742 4.7962 4.7962 5.4646 5.4646 6.1351 6.1351 6.1634 6.1634 6.3571 6.3571 6.4082 6.4082 7.2231 7.2231 7.4338 7.4338 10.7105 10.7105 12.3466 12.3466 12.3921 12.3921 13.1038 13.1038 k = 0.6020 0.3340-0.1515 ( 2809 PWs) bands (ev): -6.2271 -6.2271 -3.5118 -3.5118 -3.1466 -3.1466 -1.9994 -1.9994 -0.6867 -0.6867 1.5553 1.5553 2.0454 2.0454 2.1055 2.1055 3.0012 3.0012 3.4031 3.4031 4.6721 4.6721 5.4563 5.4563 6.1676 6.1676 6.1700 6.1700 6.3606 6.3606 6.5264 6.5264 7.1967 7.1967 7.4354 7.4354 10.7650 10.7650 12.3336 12.3336 12.4576 12.4576 13.1282 13.1282 k = 0.5975 0.3315-0.1365 ( 2811 PWs) bands (ev): -6.2519 -6.2519 -3.4438 -3.4438 -3.1716 -3.1716 -1.9721 -1.9721 -0.6581 -0.6581 1.6134 1.6134 1.9279 1.9279 2.0232 2.0232 3.0150 3.0150 3.4349 3.4349 4.5459 4.5459 5.4447 5.4447 6.1568 6.1568 6.2062 6.2062 6.3600 6.3600 6.6540 6.6540 7.1662 7.1662 7.4391 7.4391 10.8245 10.8245 12.3180 12.3180 12.5270 12.5270 13.1405 13.1405 k = 0.5931 0.3290-0.1215 ( 2818 PWs) bands (ev): -6.2768 -6.2768 -3.3875 -3.3875 -3.1799 -3.1799 -1.9432 -1.9432 -0.6280 -0.6280 1.6359 1.6359 1.8124 1.8124 1.9754 1.9754 3.0299 3.0299 3.4686 3.4686 4.4186 4.4186 5.4304 5.4304 6.1397 6.1397 6.2428 6.2428 6.3556 6.3556 6.7797 6.7797 7.1323 7.1323 7.4477 7.4477 10.8883 10.8883 12.3002 12.3002 12.5989 12.5989 13.0741 13.0741 k = 0.5887 0.3266-0.1065 ( 2817 PWs) bands (ev): -6.3018 -6.3018 -3.3599 -3.3599 -3.1547 -3.1547 -1.9128 -1.9128 -0.5964 -0.5964 1.5998 1.5998 1.6992 1.6992 1.9857 1.9857 3.0455 3.0455 3.5037 3.5037 4.2911 4.2911 5.4137 5.4137 6.1191 6.1191 6.2763 6.2763 6.3497 6.3497 6.8968 6.8968 7.0956 7.0956 7.4653 7.4653 10.9556 10.9556 12.2802 12.2802 12.6701 12.6701 13.0022 13.0022 k = 0.5842 0.3241-0.0916 ( 2813 PWs) bands (ev): -6.3265 -6.3265 -3.3632 -3.3632 -3.0942 -3.0942 -1.8810 -1.8810 -0.5636 -0.5636 1.5192 1.5192 1.5884 1.5884 2.0403 2.0403 3.0619 3.0619 3.5395 3.5395 4.1647 4.1647 5.3949 5.3949 6.0962 6.0962 6.2959 6.2959 6.3521 6.3521 6.9982 6.9982 7.0573 7.0573 7.4980 7.4980 11.0256 11.0256 12.2578 12.2578 12.7309 12.7309 12.9443 12.9443 k = 0.5798 0.3217-0.0766 ( 2817 PWs) bands (ev): -6.3508 -6.3508 -3.3816 -3.3816 -3.0142 -3.0142 -1.8480 -1.8480 -0.5297 -0.5297 1.4188 1.4188 1.4801 1.4801 2.1148 2.1148 3.0787 3.0787 3.5746 3.5746 4.0408 4.0408 5.3745 5.3745 6.0716 6.0716 6.2898 6.2898 6.3734 6.3734 7.0188 7.0188 7.0769 7.0769 7.5523 7.5523 11.0974 11.0974 12.2324 12.2324 12.7491 12.7491 12.9321 12.9321 k = 0.5754 0.3192-0.0616 ( 2815 PWs) bands (ev): -6.3745 -6.3745 -3.4051 -3.4051 -2.9249 -2.9249 -1.8137 -1.8137 -0.4951 -0.4951 1.3102 1.3102 1.3745 1.3745 2.1978 2.1978 3.0960 3.0960 3.6060 3.6060 3.9229 3.9229 5.3528 5.3528 6.0457 6.0457 6.2700 6.2700 6.3997 6.3997 6.9823 6.9823 7.1299 7.1299 7.6310 7.6310 11.1699 11.1699 12.2037 12.2037 12.7079 12.7079 12.9816 12.9816 k = 0.5709 0.3167-0.0466 ( 2813 PWs) bands (ev): -6.3975 -6.3975 -3.4301 -3.4301 -2.8302 -2.8302 -1.7784 -1.7784 -0.4602 -0.4602 1.1982 1.1982 1.2718 1.2718 2.2847 2.2847 3.1135 3.1135 3.6224 3.6224 3.8228 3.8228 5.3298 5.3298 6.0188 6.0188 6.2444 6.2444 6.4209 6.4209 6.9507 6.9507 7.1612 7.1612 7.7295 7.7295 11.2421 11.2421 12.1714 12.1714 12.6438 12.6438 13.0558 13.0558 k = 0.5665 0.3143-0.0316 ( 2818 PWs) bands (ev): -6.4195 -6.4195 -3.4550 -3.4550 -2.7319 -2.7319 -1.7422 -1.7422 -0.4255 -0.4255 1.0851 1.0851 1.1722 1.1722 2.3733 2.3733 3.1311 3.1311 3.5883 3.5883 3.7764 3.7764 5.3059 5.3059 5.9913 5.9913 6.2150 6.2150 6.4319 6.4319 6.9275 6.9275 7.1781 7.1781 7.8405 7.8405 11.3128 11.3128 12.1357 12.1357 12.5739 12.5739 13.1369 13.1369 k = 0.5621 0.3118-0.0166 ( 2822 PWs) bands (ev): -6.4406 -6.4406 -3.4792 -3.4792 -2.6308 -2.6308 -1.7053 -1.7053 -0.3917 -0.3917 0.9724 0.9724 1.0758 1.0758 2.4623 2.4623 3.1487 3.1487 3.4989 3.4989 3.7889 3.7889 5.2812 5.2812 5.9635 5.9635 6.1828 6.1828 6.4294 6.4294 6.9158 6.9158 7.1863 7.1863 7.9577 7.9577 11.3811 11.3811 12.0970 12.0970 12.5029 12.5029 13.2021 13.2021 k = 0.5576 0.3094-0.0016 ( 2818 PWs) bands (ev): -6.4606 -6.4606 -3.5022 -3.5022 -2.5275 -2.5275 -1.6678 -1.6678 -0.3596 -0.3596 0.8614 0.8614 0.9830 0.9830 2.5509 2.5509 3.1661 3.1661 3.3935 3.3935 3.8215 3.8215 5.2558 5.2558 5.9357 5.9357 6.1484 6.1484 6.4124 6.4124 6.9170 6.9170 7.1895 7.1895 8.0770 8.0770 11.4461 11.4461 12.0558 12.0558 12.4322 12.4322 13.2420 13.2420 k = 0.5532 0.3069 0.0134 ( 2817 PWs) bands (ev): -6.4794 -6.4794 -3.5238 -3.5238 -2.4223 -2.4223 -1.6301 -1.6301 -0.3306 -0.3306 0.7535 0.7535 0.8939 0.8939 2.6380 2.6380 3.1832 3.1832 3.2868 3.2868 3.8599 3.8599 5.2298 5.2298 5.9082 5.9082 6.1121 6.1121 6.3830 6.3830 6.9296 6.9296 7.1899 7.1899 8.1956 8.1956 11.5069 11.5069 12.0131 12.0131 12.3626 12.3626 13.2913 13.2913 k = 0.5488 0.3044 0.0284 ( 2822 PWs) bands (ev): -6.4969 -6.4969 -3.5440 -3.5440 -2.3158 -2.3158 -1.5924 -1.5924 -0.3065 -0.3065 0.6505 0.6505 0.8089 0.8089 2.7225 2.7225 3.1834 3.1834 3.1998 3.1998 3.9005 3.9005 5.2034 5.2034 5.8813 5.8813 6.0740 6.0740 6.3447 6.3447 6.9506 6.9506 7.1887 7.1887 8.3117 8.3117 11.5629 11.5629 11.9696 11.9696 12.2947 12.2947 13.3490 13.3490 k = 0.5443 0.3020 0.0434 ( 2823 PWs) bands (ev): -6.5131 -6.5131 -3.5626 -3.5626 -2.2081 -2.2081 -1.5550 -1.5550 -0.2896 -0.2896 0.5549 0.5549 0.7283 0.7283 2.8025 2.8025 3.0863 3.0863 3.2157 3.2157 3.9419 3.9419 5.1767 5.1767 5.8554 5.8554 6.0342 6.0342 6.3018 6.3018 6.9768 6.9768 7.1867 7.1867 8.4238 8.4238 11.6138 11.6138 11.9263 11.9263 12.2289 12.2289 13.4139 13.4139 k = 0.5399 0.2995 0.0584 ( 2823 PWs) bands (ev): -6.5279 -6.5279 -3.5795 -3.5795 -2.0998 -2.0998 -1.5184 -1.5184 -0.2835 -0.2835 0.4697 0.4697 0.6525 0.6525 2.8695 2.8695 3.0042 3.0042 3.2308 3.2308 3.9832 3.9832 5.1500 5.1500 5.8308 5.8308 5.9929 5.9929 6.2577 6.2577 7.0055 7.0055 7.1843 7.1843 8.5306 8.5306 11.6593 11.6593 11.8841 11.8841 12.1659 12.1659 13.4845 13.4845 k = 0.5355 0.2971 0.0734 ( 2821 PWs) bands (ev): -6.5412 -6.5412 -3.5948 -3.5948 -1.9912 -1.9912 -1.4831 -1.4831 -0.2920 -0.2920 0.3989 0.3989 0.5821 0.5821 2.8680 2.8680 2.9930 2.9930 3.2448 3.2448 4.0239 4.0239 5.1235 5.1235 5.8077 5.8077 5.9502 5.9502 6.2153 6.2153 7.0348 7.0348 7.1819 7.1819 8.6309 8.6309 11.6994 11.6994 11.8440 11.8440 12.1062 12.1062 13.5587 13.5587 k = 0.5310 0.2946 0.0884 ( 2825 PWs) bands (ev): -6.5531 -6.5531 -3.6083 -3.6083 -1.8829 -1.8829 -1.4495 -1.4495 -0.3184 -0.3184 0.3455 0.3455 0.5175 0.5175 2.8011 2.8011 3.0491 3.0491 3.2577 3.2577 4.0634 4.0634 5.0975 5.0975 5.7866 5.7866 5.9069 5.9069 6.1766 6.1766 7.0633 7.0633 7.1795 7.1795 8.7236 8.7236 11.7340 11.7340 11.8067 11.8067 12.0506 12.0506 13.6344 13.6344 k = 0.5266 0.2921 0.1034 ( 2819 PWs) bands (ev): -6.5634 -6.5634 -3.6201 -3.6201 -1.7758 -1.7758 -1.4182 -1.4182 -0.3635 -0.3635 0.3104 0.3104 0.4595 0.4595 2.7318 2.7318 3.1097 3.1097 3.2693 3.2693 4.1009 4.1009 5.0725 5.0725 5.7676 5.7676 5.8641 5.8641 6.1427 6.1427 7.0897 7.0897 7.1774 7.1774 8.8073 8.8073 11.7612 11.7612 11.7750 11.7750 11.9997 11.9997 13.7091 13.7091 k = 0.5222 0.2897 0.1184 ( 2822 PWs) bands (ev): -6.5723 -6.5723 -3.6301 -3.6301 -1.6710 -1.6710 -1.3901 -1.3901 -0.4243 -0.4243 0.2911 0.2911 0.4086 0.4086 2.6696 2.6696 3.1652 3.1652 3.2794 3.2794 4.1356 4.1356 5.0492 5.0492 5.7511 5.7511 5.8233 5.8233 6.1142 6.1142 7.1133 7.1133 7.1755 7.1755 8.8809 8.8809 11.7417 11.7417 11.7892 11.7892 11.9546 11.9546 13.7801 13.7801 k = 0.5177 0.2872 0.1334 ( 2826 PWs) bands (ev): -6.5795 -6.5795 -3.6383 -3.6383 -1.5704 -1.5704 -1.3657 -1.3657 -0.4952 -0.4952 0.2831 0.2831 0.3656 0.3656 2.6166 2.6166 3.2130 3.2130 3.2879 3.2879 4.1665 4.1665 5.0281 5.0281 5.7373 5.7373 5.7864 5.7864 6.0911 6.0911 7.1335 7.1335 7.1739 7.1739 8.9433 8.9433 11.7168 11.7168 11.8087 11.8087 11.9159 11.9159 13.8445 13.8445 k = 0.5133 0.2848 0.1483 ( 2834 PWs) bands (ev): -6.5852 -6.5852 -3.6447 -3.6447 -1.4772 -1.4772 -1.3458 -1.3458 -0.5692 -0.5692 0.2816 0.2816 0.3312 0.3312 2.5741 2.5741 3.2517 3.2517 3.2946 3.2946 4.1924 4.1924 5.0103 5.0103 5.7263 5.7263 5.7553 5.7553 6.0735 6.0735 7.1496 7.1496 7.1727 7.1727 8.9932 8.9932 11.6967 11.6967 11.8238 11.8238 11.8847 11.8847 13.8992 13.8992 k = 0.5089 0.2823 0.1633 ( 2838 PWs) bands (ev): -6.5892 -6.5892 -3.6492 -3.6492 -1.3972 -1.3972 -1.3311 -1.3311 -0.6373 -0.6373 0.2831 0.2831 0.3061 0.3061 2.5432 2.5432 3.2801 3.2801 3.2994 3.2994 4.2122 4.2122 4.9966 4.9966 5.7183 5.7183 5.7317 5.7317 6.0610 6.0610 7.1615 7.1615 7.1718 7.1718 9.0297 9.0297 11.6821 11.6821 11.8344 11.8344 11.8618 11.8618 13.9413 13.9413 k = 0.5044 0.2798 0.1783 ( 2830 PWs) bands (ev): -6.5917 -6.5917 -3.6520 -3.6520 -1.3401 -1.3401 -1.3219 -1.3219 -0.6879 -0.6879 0.2849 0.2849 0.2908 0.2908 2.5243 2.5243 3.2975 3.2975 3.3024 3.3024 4.2246 4.2246 4.9879 4.9879 5.7135 5.7135 5.7170 5.7170 6.0536 6.0536 7.1686 7.1686 7.1713 7.1713 9.0519 9.0519 11.6732 11.6732 11.8407 11.8407 11.8478 11.8478 13.9677 13.9677 k = 0.5000 0.2774 0.1933 ( 2818 PWs) bands (ev): -6.5925 -6.5925 -3.6529 -3.6529 -1.3190 -1.3190 -1.3187 -1.3187 -0.7072 -0.7072 0.2856 0.2856 0.2857 0.2857 2.5180 2.5180 3.3033 3.3033 3.3035 3.3035 4.2288 4.2288 4.9849 4.9849 5.7118 5.7118 5.7120 5.7120 6.0511 6.0511 7.1707 7.1707 7.1715 7.1715 9.0594 9.0594 11.6702 11.6702 11.8421 11.8421 11.8438 11.8438 13.9760 13.9762 k = 0.5000-0.3119-0.2174 ( 2796 PWs) bands (ev): -6.2656 -6.2656 -4.2725 -4.2725 -1.8255 -1.8255 -1.6835 -1.6835 -0.5068 -0.5068 0.6030 0.6030 1.4356 1.4356 3.2494 3.2494 3.3347 3.3347 3.6077 3.6077 3.8573 3.8573 4.2217 4.2217 4.8345 4.8345 5.9204 5.9204 6.3571 6.3571 7.1126 7.1126 7.3498 7.3498 8.4493 8.4493 10.9999 10.9999 12.2541 12.2541 12.7021 12.7021 13.9316 13.9316 k = 0.5095-0.3017-0.2103 ( 2792 PWs) bands (ev): -6.2652 -6.2652 -4.2718 -4.2718 -1.8263 -1.8263 -1.6894 -1.6894 -0.5056 -0.5056 0.6070 0.6070 1.4381 1.4381 3.2412 3.2412 3.3386 3.3386 3.6075 3.6075 3.8484 3.8484 4.2313 4.2313 4.8419 4.8419 5.9204 5.9204 6.3565 6.3565 7.1136 7.1136 7.3498 7.3498 8.4454 8.4454 10.9975 10.9975 12.2539 12.2539 12.7019 12.7019 13.9314 13.9314 k = 0.5190-0.2914-0.2031 ( 2788 PWs) bands (ev): -6.2638 -6.2638 -4.2696 -4.2696 -1.8288 -1.8288 -1.7068 -1.7068 -0.5021 -0.5021 0.6189 0.6189 1.4458 1.4458 3.2173 3.2173 3.3501 3.3501 3.6071 3.6071 3.8242 3.8242 4.2577 4.2577 4.8636 4.8636 5.9204 5.9204 6.3544 6.3544 7.1165 7.1165 7.3497 7.3497 8.4338 8.4338 10.9902 10.9902 12.2535 12.2535 12.7012 12.7012 13.9311 13.9311 k = 0.5286-0.2811-0.1959 ( 2784 PWs) bands (ev): -6.2614 -6.2614 -4.2659 -4.2659 -1.8329 -1.8329 -1.7349 -1.7349 -0.4972 -0.4972 0.6390 0.6390 1.4586 1.4586 3.1791 3.1791 3.3686 3.3686 3.6069 3.6069 3.7894 3.7894 4.2960 4.2960 4.8983 4.8983 5.9202 5.9202 6.3511 6.3511 7.1214 7.1214 7.3494 7.3494 8.4144 8.4144 10.9783 10.9783 12.2529 12.2529 12.7001 12.7001 13.9305 13.9305 k = 0.5381-0.2708-0.1888 ( 2786 PWs) bands (ev): -6.2582 -6.2582 -4.2608 -4.2608 -1.8385 -1.8385 -1.7724 -1.7724 -0.4920 -0.4920 0.6671 0.6671 1.4763 1.4763 3.1287 3.1287 3.3926 3.3926 3.6079 3.6079 3.7484 3.7484 4.3419 4.3419 4.9441 4.9441 5.9199 5.9199 6.3467 6.3467 7.1281 7.1281 7.3490 7.3490 8.3877 8.3877 10.9618 10.9618 12.2520 12.2520 12.6985 12.6985 13.9300 13.9300 k = 0.5476-0.2606-0.1816 ( 2783 PWs) bands (ev): -6.2541 -6.2541 -4.2543 -4.2543 -1.8456 -1.8456 -1.8179 -1.8179 -0.4878 -0.4878 0.7034 0.7034 1.4990 1.4990 3.0682 3.0682 3.4196 3.4196 3.6126 3.6126 3.7038 3.7038 4.3927 4.3927 4.9987 4.9987 5.9191 5.9191 6.3413 6.3413 7.1365 7.1365 7.3484 7.3484 8.3538 8.3538 10.9412 10.9412 12.2510 12.2510 12.6965 12.6965 13.9296 13.9296 k = 0.5571-0.2503-0.1744 ( 2786 PWs) bands (ev): -6.2492 -6.2492 -4.2464 -4.2464 -1.8699 -1.8699 -1.8541 -1.8541 -0.4856 -0.4856 0.7477 0.7477 1.5265 1.5265 2.9996 2.9996 3.4448 3.4448 3.6251 3.6251 3.6575 3.6575 4.4467 4.4467 5.0600 5.0600 5.9175 5.9175 6.3352 6.3352 7.1465 7.1465 7.3474 7.3474 8.3131 8.3131 10.9166 10.9166 12.2500 12.2500 12.6940 12.6940 13.9296 13.9296 k = 0.5667-0.2400-0.1673 ( 2790 PWs) bands (ev): -6.2435 -6.2435 -4.2371 -4.2371 -1.9270 -1.9270 -1.8639 -1.8639 -0.4861 -0.4861 0.7996 0.7996 1.5586 1.5586 2.9249 2.9249 3.4625 3.4625 3.6103 3.6103 3.6512 3.6512 4.5027 4.5027 5.1261 5.1261 5.9151 5.9151 6.3285 6.3285 7.1577 7.1577 7.3459 7.3459 8.2662 8.2662 10.8887 10.8887 12.2490 12.2490 12.6909 12.6909 13.9303 13.9303 k = 0.5762-0.2298-0.1601 ( 2791 PWs) bands (ev): -6.2370 -6.2370 -4.2265 -4.2265 -1.9879 -1.9879 -1.8748 -1.8748 -0.4898 -0.4898 0.8586 0.8586 1.5953 1.5953 2.8457 2.8457 3.4694 3.4694 3.5630 3.5630 3.6937 3.6937 4.5601 4.5601 5.1954 5.1954 5.9113 5.9113 6.3215 6.3215 7.1701 7.1701 7.3436 7.3436 8.2136 8.2136 10.8579 10.8579 12.2482 12.2482 12.6871 12.6871 13.9318 13.9318 k = 0.5857-0.2195-0.1530 ( 2795 PWs) bands (ev): -6.2298 -6.2298 -4.2146 -4.2146 -2.0515 -2.0515 -1.8868 -1.8868 -0.4968 -0.4968 0.9239 0.9239 1.6364 1.6364 2.7632 2.7632 3.4670 3.4670 3.5158 3.5158 3.7507 3.7507 4.6184 4.6184 5.2665 5.2665 5.9060 5.9060 6.3144 6.3144 7.1834 7.1834 7.3402 7.3402 8.1560 8.1560 10.8248 10.8248 12.2476 12.2476 12.6824 12.6824 13.9342 13.9342 k = 0.5952-0.2092-0.1458 ( 2795 PWs) bands (ev): -6.2220 -6.2220 -4.2014 -4.2014 -2.1169 -2.1169 -1.8996 -1.8996 -0.5068 -0.5068 0.9948 0.9948 1.6816 1.6816 2.6788 2.6788 3.4584 3.4584 3.4692 3.4692 3.8188 3.8188 4.6773 4.6773 5.3379 5.3379 5.8990 5.8990 6.3073 6.3073 7.1973 7.1973 7.3354 7.3354 8.0941 8.0941 10.7901 10.7901 12.2474 12.2474 12.6764 12.6764 13.9378 13.9378 k = 0.6048-0.1989-0.1386 ( 2797 PWs) bands (ev): -6.2136 -6.2136 -4.1871 -4.1871 -2.1833 -2.1833 -1.9132 -1.9132 -0.5197 -0.5197 1.0701 1.0701 1.7309 1.7309 2.5935 2.5935 3.4233 3.4233 3.4457 3.4457 3.8955 3.8955 4.7366 4.7366 5.4088 5.4088 5.8901 5.8901 6.3004 6.3004 7.2115 7.2115 7.3285 7.3285 8.0290 8.0290 10.7544 10.7544 12.2478 12.2478 12.6688 12.6688 13.9427 13.9427 k = 0.6143-0.1887-0.1315 ( 2801 PWs) bands (ev): -6.2048 -6.2048 -4.1717 -4.1717 -2.2498 -2.2498 -1.9274 -1.9274 -0.5351 -0.5351 1.1489 1.1489 1.7840 1.7840 2.5085 2.5085 3.3783 3.3783 3.4304 3.4304 3.9791 3.9791 4.7958 4.7958 5.4779 5.4779 5.8794 5.8794 6.2935 6.2935 7.2257 7.2257 7.3187 7.3187 7.9619 7.9619 10.7186 10.7186 12.2487 12.2487 12.6592 12.6592 13.9489 13.9489 k = 0.6238-0.1784-0.1243 ( 2797 PWs) bands (ev): -6.1956 -6.1956 -4.1552 -4.1552 -2.3158 -2.3158 -1.9421 -1.9421 -0.5525 -0.5525 1.2296 1.2296 1.8407 1.8407 2.4249 2.4249 3.3342 3.3342 3.4132 3.4132 4.0684 4.0684 4.8550 4.8550 5.5441 5.5441 5.8675 5.8675 6.2865 6.2865 7.2396 7.2396 7.3047 7.3047 7.8943 7.8943 10.6833 10.6833 12.2504 12.2504 12.6470 12.6470 13.9565 13.9565 k = 0.6333-0.1681-0.1172 ( 2799 PWs) bands (ev): -6.1860 -6.1860 -4.1378 -4.1378 -2.3808 -2.3808 -1.9571 -1.9571 -0.5715 -0.5715 1.3105 1.3105 1.9008 1.9008 2.3444 2.3444 3.2912 3.2912 3.3947 3.3947 4.1624 4.1624 4.9139 4.9139 5.6055 5.6055 5.8556 5.8556 6.2791 6.2791 7.2529 7.2529 7.2852 7.2852 7.8281 7.8281 10.6494 10.6494 12.2529 12.2529 12.6317 12.6317 13.9653 13.9653 k = 0.6428-0.1578-0.1100 ( 2791 PWs) bands (ev): -6.1764 -6.1764 -4.1196 -4.1196 -2.4441 -2.4441 -1.9723 -1.9723 -0.5916 -0.5916 1.3890 1.3890 1.9641 1.9641 2.2694 2.2694 3.2493 3.2493 3.3753 3.3753 4.2605 4.2605 4.9724 4.9724 5.6585 5.6585 5.8471 5.8471 6.2708 6.2708 7.2580 7.2580 7.2654 7.2654 7.7656 7.7656 10.6175 10.6175 12.2563 12.2563 12.6126 12.6126 13.8954 13.8954 k = 0.6524-0.1476-0.1028 ( 2787 PWs) bands (ev): -6.1666 -6.1666 -4.1006 -4.1006 -2.5053 -2.5053 -1.9875 -1.9875 -0.6126 -0.6126 1.4611 1.4611 2.0303 2.0303 2.2035 2.2035 3.2086 3.2086 3.3555 3.3555 4.3617 4.3617 5.0302 5.0302 5.6954 5.6954 5.8496 5.8496 6.2612 6.2612 7.2212 7.2212 7.2767 7.2767 7.7092 7.7092 10.5883 10.5883 12.2606 12.2606 12.5893 12.5893 13.8102 13.8102 k = 0.6619-0.1373-0.0957 ( 2791 PWs) bands (ev): -6.1570 -6.1570 -4.0811 -4.0811 -2.5638 -2.5638 -2.0027 -2.0027 -0.6340 -0.6340 1.5205 1.5205 2.0992 2.0992 2.1529 2.1529 3.1692 3.1692 3.3357 3.3357 4.4653 4.4653 5.0874 5.0874 5.7075 5.7075 5.8718 5.8718 6.2497 6.2497 7.1732 7.1732 7.2867 7.2867 7.6606 7.6606 10.5625 10.5625 12.2658 12.2658 12.5615 12.5615 13.7215 13.7215 k = 0.6714-0.1270-0.0885 ( 2795 PWs) bands (ev): -6.1477 -6.1477 -4.0611 -4.0611 -2.6193 -2.6193 -2.0177 -2.0177 -0.6555 -0.6555 1.5579 1.5579 2.1263 2.1263 2.1706 2.1706 3.1312 3.1312 3.3162 3.3162 4.5706 4.5706 5.1437 5.1437 5.6984 5.6984 5.9099 5.9099 6.2357 6.2357 7.1135 7.1135 7.2951 7.2951 7.6205 7.6205 10.5406 10.5406 12.2720 12.2720 12.5290 12.5290 13.6302 13.6302 k = 0.6809-0.1167-0.0814 ( 2793 PWs) bands (ev): -6.1387 -6.1387 -4.0409 -4.0409 -2.6712 -2.6712 -2.0324 -2.0324 -0.6769 -0.6769 1.5652 1.5652 2.1314 2.1314 2.2440 2.2440 3.0947 3.0947 3.2977 3.2977 4.6768 4.6768 5.1992 5.1992 5.6783 5.6783 5.9542 5.9542 6.2190 6.2190 7.0433 7.0433 7.3017 7.3017 7.5882 7.5882 10.5228 10.5228 12.2789 12.2789 12.4920 12.4920 13.5371 13.5371 k = 0.6905-0.1065-0.0742 ( 2791 PWs) bands (ev): -6.1303 -6.1303 -4.0204 -4.0204 -2.7191 -2.7191 -2.0467 -2.0467 -0.6979 -0.6979 1.5424 1.5424 2.1676 2.1676 2.3192 2.3192 3.0599 3.0599 3.2806 3.2806 4.7827 4.7827 5.2535 5.2535 5.6526 5.6526 5.9990 5.9990 6.1998 6.1998 6.9643 6.9643 7.3065 7.3065 7.5618 7.5618 10.5094 10.5094 12.2865 12.2865 12.4512 12.4512 13.4434 13.4434 k = 0.7000-0.0962-0.0670 ( 2794 PWs) bands (ev): -6.1226 -6.1226 -4.0000 -4.0000 -2.7626 -2.7626 -2.0606 -2.0606 -0.7183 -0.7183 1.4974 1.4974 2.2262 2.2262 2.3955 2.3955 3.0269 3.0269 3.2658 3.2658 4.8873 4.8873 5.3068 5.3068 5.6239 5.6239 6.0404 6.0404 6.1794 6.1794 6.8786 6.8786 7.3093 7.3093 7.5396 7.5396 10.5005 10.5005 12.2943 12.2943 12.4074 12.4074 13.3504 13.3504 k = 0.7095-0.0859-0.0599 ( 2797 PWs) bands (ev): -6.1158 -6.1158 -3.9797 -3.9797 -2.8012 -2.8012 -2.0738 -2.0738 -0.7378 -0.7378 1.4393 1.4393 2.2972 2.2972 2.4723 2.4723 2.9964 2.9964 3.2544 3.2544 4.9889 4.9889 5.3589 5.3589 5.5937 5.5937 6.0716 6.0716 6.1643 6.1643 6.7881 6.7881 7.3100 7.3100 7.5197 7.5197 10.4960 10.4960 12.3020 12.3020 12.3617 12.3617 13.2599 13.2599 k = 0.7190-0.0756-0.0527 ( 2803 PWs) bands (ev): -6.1101 -6.1101 -3.9597 -3.9597 -2.8347 -2.8347 -2.0864 -2.0864 -0.7565 -0.7565 1.3741 1.3741 2.3728 2.3728 2.5483 2.5483 2.9692 2.9692 3.2479 3.2479 5.0852 5.0852 5.4097 5.4097 5.5632 5.5632 6.0760 6.0760 6.1714 6.1714 6.6945 6.6945 7.3086 7.3086 7.5006 7.5006 10.4956 10.4956 12.3087 12.3087 12.3156 12.3156 13.1736 13.1736 k = 0.7286-0.0654-0.0456 ( 2808 PWs) bands (ev): -6.1057 -6.1057 -3.9400 -3.9400 -2.8627 -2.8627 -2.0983 -2.0983 -0.7740 -0.7740 1.3055 1.3055 2.4475 2.4475 2.6210 2.6210 2.9474 2.9474 3.2482 3.2482 5.1728 5.1728 5.4592 5.4592 5.5340 5.5340 6.0554 6.0554 6.2004 6.2004 6.5989 6.5989 7.3050 7.3050 7.4814 7.4814 10.4990 10.4990 12.2705 12.2705 12.3137 12.3137 13.0938 13.0938 k = 0.7381-0.0551-0.0384 ( 2804 PWs) bands (ev): -6.1028 -6.1028 -3.9208 -3.9208 -2.8850 -2.8850 -2.1093 -2.1093 -0.7903 -0.7903 1.2356 1.2356 2.5165 2.5165 2.6854 2.6854 2.9359 2.9359 3.2580 3.2580 5.2458 5.2458 5.5073 5.5073 5.5088 5.5088 6.0280 6.0280 6.2357 6.2357 6.5025 6.5025 7.2992 7.2992 7.4610 7.4610 10.5058 10.5058 12.2278 12.2278 12.3156 12.3156 13.0228 13.0228 k = 0.7476-0.0448-0.0312 ( 2802 PWs) bands (ev): -6.1014 -6.1014 -3.9020 -3.9020 -2.9014 -2.9014 -2.1195 -2.1195 -0.8053 -0.8053 1.1658 1.1658 2.5756 2.5756 2.7310 2.7310 2.9446 2.9446 3.2798 3.2798 5.2949 5.2949 5.4916 5.4916 5.5542 5.5542 6.0040 6.0040 6.2718 6.2718 6.4061 6.4061 7.2910 7.2910 7.4389 7.4389 10.5154 10.5154 12.1888 12.1888 12.3129 12.3129 12.9633 12.9633 k = 0.7571-0.0346-0.0241 ( 2804 PWs) bands (ev): -6.1018 -6.1018 -3.8835 -3.8835 -2.9118 -2.9118 -2.1287 -2.1287 -0.8189 -0.8189 1.0969 1.0969 2.6218 2.6218 2.7486 2.7486 2.9822 2.9822 3.3159 3.3159 5.3118 5.3118 5.4845 5.4845 5.5995 5.5995 5.9912 5.9912 6.3071 6.3071 6.3107 6.3107 7.2806 7.2806 7.4144 7.4144 10.5276 10.5276 12.1547 12.1547 12.3043 12.3043 12.9177 12.9177 Writing output data file B.save init_run : 0.27s CPU 0.69s WALL ( 1 calls) electrons : 97.56s CPU 100.98s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.19s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 97.55s CPU 100.97s 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 0.00s WALL ( 1 calls) newd : 0.01s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 289 calls) cegterg : 83.96s CPU 85.22s WALL ( 421 calls) Called by sum_band: Called by *egterg: h_psi : 54.50s CPU 55.93s WALL ( 6830 calls) s_psi : 2.51s CPU 2.48s WALL ( 6830 calls) g_psi : 0.09s CPU 0.10s WALL ( 6120 calls) cdiaghg : 31.31s CPU 31.34s WALL ( 6409 calls) cegterg:over : 2.65s CPU 2.66s WALL ( 6120 calls) cegterg:upda : 1.94s CPU 1.92s WALL ( 6120 calls) cegterg:last : 1.12s CPU 1.18s WALL ( 999 calls) cdiaghg:chol : 1.65s CPU 1.68s WALL ( 6409 calls) cdiaghg:inve : 0.90s CPU 0.94s WALL ( 6409 calls) cdiaghg:para : 1.71s CPU 1.80s WALL ( 12818 calls) Called by h_psi: h_psi:vloc : 47.54s CPU 48.79s WALL ( 6830 calls) h_psi:vnl : 6.84s CPU 7.03s WALL ( 6830 calls) add_vuspsi : 2.68s CPU 2.87s WALL ( 6830 calls) General routines calbec : 4.14s CPU 4.15s WALL ( 6830 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 43.74s CPU 45.19s WALL ( 591568 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.12s WALL ( 578 calls) Parallel routines fft_scatter : 16.22s CPU 16.66s WALL ( 591591 calls) PWSCF : 1m47.59s CPU 2m29.62s WALL This run was terminated on: 15:47:43 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=