Program PWSCF v.5.1.1 starts on 23Jul2015 at 11:52:17 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Al2Cu.save/ file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 25 7 778 526 83 Max 33 26 8 784 547 87 Sum 1579 1235 357 37515 25657 4059 bravais-lattice index = 14 lattice parameter (alat) = 11.4050 a.u. unit-cell volume = 609.5470 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.405029 celldm(2)= 0.821764 celldm(3)= 0.813885 celldm(4)= 0.252463 celldm(5)= 0.606420 celldm(6)= 0.616288 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.506444 0.647156 0.000000 ) a(3) = ( 0.493556 -0.125326 0.634905 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.782568 -0.931844 ) b(2) = ( 0.000000 1.545222 0.305017 ) b(3) = ( 0.000000 0.000000 1.575038 ) PseudoPot. # 1 for Al read from file: /home/autes/Pseudo/Al.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: d18dd1d035d87b93e5ebab176be81bd5 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 1135 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cu read from file: /home/autes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Al 3.00 26.98150 Al( 1.00) Cu 11.00 63.54600 Cu( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class: E 1 i 2 -E -1 -i -2 Cartesian axes number of k points= 417 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023981 k( 2) = ( 0.0131579 -0.0102969 0.0084631), wk = 0.0023981 k( 3) = ( 0.0263158 -0.0205939 0.0169262), wk = 0.0023981 k( 4) = ( 0.0394737 -0.0308908 0.0253893), wk = 0.0023981 k( 5) = ( 0.0526316 -0.0411878 0.0338523), wk = 0.0023981 k( 6) = ( 0.0657895 -0.0514847 0.0423154), wk = 0.0023981 k( 7) = ( 0.0789474 -0.0617817 0.0507785), wk = 0.0023981 k( 8) = ( 0.0921053 -0.0720786 0.0592416), wk = 0.0023981 k( 9) = ( 0.1052632 -0.0823756 0.0677047), wk = 0.0023981 k( 10) = ( 0.1184210 -0.0926725 0.0761678), wk = 0.0023981 k( 11) = ( 0.1315790 -0.1029695 0.0846308), wk = 0.0023981 k( 12) = ( 0.1447368 -0.1132664 0.0930939), wk = 0.0023981 k( 13) = ( 0.1578947 -0.1235634 0.1015570), wk = 0.0023981 k( 14) = ( 0.1710526 -0.1338603 0.1100201), wk = 0.0023981 k( 15) = ( 0.1842105 -0.1441573 0.1184832), wk = 0.0023981 k( 16) = ( 0.1973684 -0.1544542 0.1269463), wk = 0.0023981 k( 17) = ( 0.2105263 -0.1647512 0.1354094), wk = 0.0023981 k( 18) = ( 0.2236842 -0.1750481 0.1438724), wk = 0.0023981 k( 19) = ( 0.2368421 -0.1853450 0.1523355), wk = 0.0023981 k( 20) = ( 0.2500000 -0.1956420 0.1607986), wk = 0.0023981 k( 21) = ( 0.2631579 -0.2059389 0.1692617), wk = 0.0023981 k( 22) = ( 0.2763158 -0.2162359 0.1777248), wk = 0.0023981 k( 23) = ( 0.2894737 -0.2265328 0.1861879), wk = 0.0023981 k( 24) = ( 0.3026316 -0.2368298 0.1946509), wk = 0.0023981 k( 25) = ( 0.3157895 -0.2471267 0.2031140), wk = 0.0023981 k( 26) = ( 0.3289474 -0.2574237 0.2115771), wk = 0.0023981 k( 27) = ( 0.3421053 -0.2677206 0.2200402), wk = 0.0023981 k( 28) = ( 0.3552632 -0.2780176 0.2285033), wk = 0.0023981 k( 29) = ( 0.3684211 -0.2883145 0.2369664), wk = 0.0023981 k( 30) = ( 0.3815789 -0.2986115 0.2454294), wk = 0.0023981 k( 31) = ( 0.3947368 -0.3089084 0.2538925), wk = 0.0023981 k( 32) = ( 0.4078947 -0.3192054 0.2623556), wk = 0.0023981 k( 33) = ( 0.4210526 -0.3295023 0.2708187), wk = 0.0023981 k( 34) = ( 0.4342105 -0.3397992 0.2792818), wk = 0.0023981 k( 35) = ( 0.4473684 -0.3500962 0.2877449), wk = 0.0023981 k( 36) = ( 0.4605263 -0.3603931 0.2962080), wk = 0.0023981 k( 37) = ( 0.4736842 -0.3706901 0.3046710), wk = 0.0023981 k( 38) = ( 0.4868421 -0.3809870 0.3131341), wk = 0.0023981 k( 39) = ( 0.5000000 -0.3912840 0.3215972), wk = 0.0023981 k( 40) = ( 0.5000000 -0.3912840 0.3215972), wk = 0.0023981 k( 41) = ( 0.5135135 -0.3809778 0.3131266), wk = 0.0023981 k( 42) = ( 0.5270270 -0.3706717 0.3046559), wk = 0.0023981 k( 43) = ( 0.5405405 -0.3603656 0.2961853), wk = 0.0023981 k( 44) = ( 0.5540540 -0.3500595 0.2877147), wk = 0.0023981 k( 45) = ( 0.5675676 -0.3397533 0.2792440), wk = 0.0023981 k( 46) = ( 0.5810811 -0.3294472 0.2707734), wk = 0.0023981 k( 47) = ( 0.5945946 -0.3191411 0.2623028), wk = 0.0023981 k( 48) = ( 0.6081081 -0.3088349 0.2538321), wk = 0.0023981 k( 49) = ( 0.6216216 -0.2985288 0.2453615), wk = 0.0023981 k( 50) = ( 0.6351351 -0.2882227 0.2368909), wk = 0.0023981 k( 51) = ( 0.6486487 -0.2779165 0.2284202), wk = 0.0023981 k( 52) = ( 0.6621622 -0.2676104 0.2199496), wk = 0.0023981 k( 53) = ( 0.6756757 -0.2573043 0.2114790), wk = 0.0023981 k( 54) = ( 0.6891892 -0.2469981 0.2030083), wk = 0.0023981 k( 55) = ( 0.7027027 -0.2366920 0.1945377), wk = 0.0023981 k( 56) = ( 0.7162162 -0.2263859 0.1860671), wk = 0.0023981 k( 57) = ( 0.7297297 -0.2160797 0.1775964), wk = 0.0023981 k( 58) = ( 0.7432432 -0.2057736 0.1691258), wk = 0.0023981 k( 59) = ( 0.7567568 -0.1954675 0.1606552), wk = 0.0023981 k( 60) = ( 0.7702703 -0.1851613 0.1521845), wk = 0.0023981 k( 61) = ( 0.7837838 -0.1748552 0.1437139), wk = 0.0023981 k( 62) = ( 0.7972973 -0.1645491 0.1352433), wk = 0.0023981 k( 63) = ( 0.8108108 -0.1542429 0.1267726), wk = 0.0023981 k( 64) = ( 0.8243243 -0.1439368 0.1183020), wk = 0.0023981 k( 65) = ( 0.8378378 -0.1336307 0.1098314), wk = 0.0023981 k( 66) = ( 0.8513513 -0.1233245 0.1013607), wk = 0.0023981 k( 67) = ( 0.8648649 -0.1130184 0.0928901), wk = 0.0023981 k( 68) = ( 0.8783784 -0.1027123 0.0844195), wk = 0.0023981 k( 69) = ( 0.8918919 -0.0924061 0.0759488), wk = 0.0023981 k( 70) = ( 0.9054054 -0.0821000 0.0674782), wk = 0.0023981 k( 71) = ( 0.9189189 -0.0717939 0.0590075), wk = 0.0023981 k( 72) = ( 0.9324324 -0.0614877 0.0505369), wk = 0.0023981 k( 73) = ( 0.9459460 -0.0511816 0.0420663), wk = 0.0023981 k( 74) = ( 0.9594595 -0.0408755 0.0335956), wk = 0.0023981 k( 75) = ( 0.9729730 -0.0305693 0.0251250), wk = 0.0023981 k( 76) = ( 0.9864865 -0.0202632 0.0166544), wk = 0.0023981 k( 77) = ( 1.0000000 -0.0099571 0.0081837), wk = 0.0023981 k( 78) = ( 1.0000000 -0.0099571 0.0081837), wk = 0.0023981 k( 79) = ( 0.9868421 0.0003399 -0.0002793), wk = 0.0023981 k( 80) = ( 0.9736842 0.0106368 -0.0087424), wk = 0.0023981 k( 81) = ( 0.9605263 0.0209338 -0.0172055), wk = 0.0023981 k( 82) = ( 0.9473684 0.0312307 -0.0256686), wk = 0.0023981 k( 83) = ( 0.9342105 0.0415277 -0.0341317), wk = 0.0023981 k( 84) = ( 0.9210526 0.0518246 -0.0425948), wk = 0.0023981 k( 85) = ( 0.9078947 0.0621215 -0.0510578), wk = 0.0023981 k( 86) = ( 0.8947368 0.0724185 -0.0595209), wk = 0.0023981 k( 87) = ( 0.8815789 0.0827154 -0.0679840), wk = 0.0023981 k( 88) = ( 0.8684211 0.0930124 -0.0764471), wk = 0.0023981 k( 89) = ( 0.8552632 0.1033093 -0.0849102), wk = 0.0023981 k( 90) = ( 0.8421053 0.1136063 -0.0933733), wk = 0.0023981 k( 91) = ( 0.8289474 0.1239032 -0.1018363), wk = 0.0023981 k( 92) = ( 0.8157895 0.1342002 -0.1102994), wk = 0.0023981 k( 93) = ( 0.8026316 0.1444971 -0.1187625), wk = 0.0023981 k( 94) = ( 0.7894737 0.1547941 -0.1272256), wk = 0.0023981 k( 95) = ( 0.7763158 0.1650910 -0.1356887), wk = 0.0023981 k( 96) = ( 0.7631579 0.1753880 -0.1441518), wk = 0.0023981 k( 97) = ( 0.7500000 0.1856849 -0.1526149), wk = 0.0023981 k( 98) = ( 0.7368421 0.1959819 -0.1610779), wk = 0.0023981 k( 99) = ( 0.7236842 0.2062788 -0.1695410), wk = 0.0023981 k( 100) = ( 0.7105263 0.2165757 -0.1780041), wk = 0.0023981 k( 101) = ( 0.6973684 0.2268727 -0.1864672), wk = 0.0023981 k( 102) = ( 0.6842105 0.2371696 -0.1949303), wk = 0.0023981 k( 103) = ( 0.6710526 0.2474666 -0.2033934), wk = 0.0023981 k( 104) = ( 0.6578947 0.2577635 -0.2118564), wk = 0.0023981 k( 105) = ( 0.6447368 0.2680605 -0.2203195), wk = 0.0023981 k( 106) = ( 0.6315789 0.2783574 -0.2287826), wk = 0.0023981 k( 107) = ( 0.6184211 0.2886544 -0.2372457), wk = 0.0023981 k( 108) = ( 0.6052632 0.2989513 -0.2457088), wk = 0.0023981 k( 109) = ( 0.5921053 0.3092483 -0.2541719), wk = 0.0023981 k( 110) = ( 0.5789474 0.3195452 -0.2626350), wk = 0.0023981 k( 111) = ( 0.5657895 0.3298422 -0.2710980), wk = 0.0023981 k( 112) = ( 0.5526316 0.3401391 -0.2795611), wk = 0.0023981 k( 113) = ( 0.5394737 0.3504361 -0.2880242), wk = 0.0023981 k( 114) = ( 0.5263158 0.3607330 -0.2964873), wk = 0.0023981 k( 115) = ( 0.5131579 0.3710300 -0.3049504), wk = 0.0023981 k( 116) = ( 0.5000000 0.3813269 -0.3134135), wk = 0.0023981 k( 117) = ( 0.5000000 0.3813269 -0.3134135), wk = 0.0023981 k( 118) = ( 0.4864865 0.3710208 -0.3049428), wk = 0.0023981 k( 119) = ( 0.4729730 0.3607146 -0.2964722), wk = 0.0023981 k( 120) = ( 0.4594595 0.3504085 -0.2880016), wk = 0.0023981 k( 121) = ( 0.4459459 0.3401024 -0.2795309), wk = 0.0023981 k( 122) = ( 0.4324324 0.3297962 -0.2710603), wk = 0.0023981 k( 123) = ( 0.4189189 0.3194901 -0.2625897), wk = 0.0023981 k( 124) = ( 0.4054054 0.3091840 -0.2541190), wk = 0.0023981 k( 125) = ( 0.3918919 0.2988778 -0.2456484), wk = 0.0023981 k( 126) = ( 0.3783784 0.2885717 -0.2371778), wk = 0.0023981 k( 127) = ( 0.3648649 0.2782656 -0.2287071), wk = 0.0023981 k( 128) = ( 0.3513514 0.2679594 -0.2202365), wk = 0.0023981 k( 129) = ( 0.3378378 0.2576533 -0.2117659), wk = 0.0023981 k( 130) = ( 0.3243243 0.2473472 -0.2032952), wk = 0.0023981 k( 131) = ( 0.3108108 0.2370410 -0.1948246), wk = 0.0023981 k( 132) = ( 0.2972973 0.2267349 -0.1863540), wk = 0.0023981 k( 133) = ( 0.2837838 0.2164288 -0.1778833), wk = 0.0023981 k( 134) = ( 0.2702703 0.2061226 -0.1694127), wk = 0.0023981 k( 135) = ( 0.2567568 0.1958165 -0.1609420), wk = 0.0023981 k( 136) = ( 0.2432432 0.1855104 -0.1524714), wk = 0.0023981 k( 137) = ( 0.2297297 0.1752043 -0.1440008), wk = 0.0023981 k( 138) = ( 0.2162162 0.1648981 -0.1355301), wk = 0.0023981 k( 139) = ( 0.2027027 0.1545920 -0.1270595), wk = 0.0023981 k( 140) = ( 0.1891892 0.1442859 -0.1185889), wk = 0.0023981 k( 141) = ( 0.1756757 0.1339797 -0.1101182), wk = 0.0023981 k( 142) = ( 0.1621622 0.1236736 -0.1016476), wk = 0.0023981 k( 143) = ( 0.1486486 0.1133675 -0.0931770), wk = 0.0023981 k( 144) = ( 0.1351351 0.1030613 -0.0847063), wk = 0.0023981 k( 145) = ( 0.1216216 0.0927552 -0.0762357), wk = 0.0023981 k( 146) = ( 0.1081081 0.0824491 -0.0677651), wk = 0.0023981 k( 147) = ( 0.0945946 0.0721429 -0.0592944), wk = 0.0023981 k( 148) = ( 0.0810811 0.0618368 -0.0508238), wk = 0.0023981 k( 149) = ( 0.0675676 0.0515307 -0.0423532), wk = 0.0023981 k( 150) = ( 0.0540540 0.0412245 -0.0338825), wk = 0.0023981 k( 151) = ( 0.0405405 0.0309184 -0.0254119), wk = 0.0023981 k( 152) = ( 0.0270270 0.0206123 -0.0169413), wk = 0.0023981 k( 153) = ( 0.0135135 0.0103061 -0.0084706), wk = 0.0023981 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023981 k( 155) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023981 k( 156) = ( 0.0000000 0.0119864 0.0145837), wk = 0.0023981 k( 157) = ( 0.0000000 0.0239727 0.0291674), wk = 0.0023981 k( 158) = ( 0.0000000 0.0359591 0.0437511), wk = 0.0023981 k( 159) = ( 0.0000000 0.0479455 0.0583347), wk = 0.0023981 k( 160) = ( 0.0000000 0.0599318 0.0729184), wk = 0.0023981 k( 161) = ( 0.0000000 0.0719182 0.0875021), wk = 0.0023981 k( 162) = ( 0.0000000 0.0839046 0.1020858), wk = 0.0023981 k( 163) = ( 0.0000000 0.0958909 0.1166695), wk = 0.0023981 k( 164) = ( 0.0000000 0.1078773 0.1312532), wk = 0.0023981 k( 165) = ( 0.0000000 0.1198637 0.1458369), wk = 0.0023981 k( 166) = ( 0.0000000 0.1318500 0.1604206), wk = 0.0023981 k( 167) = ( 0.0000000 0.1438364 0.1750042), wk = 0.0023981 k( 168) = ( 0.0000000 0.1558228 0.1895879), wk = 0.0023981 k( 169) = ( 0.0000000 0.1678091 0.2041716), wk = 0.0023981 k( 170) = ( 0.0000000 0.1797955 0.2187553), wk = 0.0023981 k( 171) = ( 0.0000000 0.1917819 0.2333390), wk = 0.0023981 k( 172) = ( 0.0000000 0.2037682 0.2479227), wk = 0.0023981 k( 173) = ( 0.0000000 0.2157546 0.2625064), wk = 0.0023981 k( 174) = ( 0.0000000 0.2277410 0.2770901), wk = 0.0023981 k( 175) = ( 0.0000000 0.2397273 0.2916738), wk = 0.0023981 k( 176) = ( 0.0000000 0.2517137 0.3062574), wk = 0.0023981 k( 177) = ( 0.0000000 0.2637001 0.3208411), wk = 0.0023981 k( 178) = ( 0.0000000 0.2756864 0.3354248), wk = 0.0023981 k( 179) = ( 0.0000000 0.2876728 0.3500085), wk = 0.0023981 k( 180) = ( 0.0000000 0.2996592 0.3645922), wk = 0.0023981 k( 181) = ( 0.0000000 0.3116455 0.3791759), wk = 0.0023981 k( 182) = ( 0.0000000 0.3236319 0.3937596), wk = 0.0023981 k( 183) = ( 0.0000000 0.3356183 0.4083433), wk = 0.0023981 k( 184) = ( 0.0000000 0.3476046 0.4229269), wk = 0.0023981 k( 185) = ( 0.0000000 0.3595910 0.4375106), wk = 0.0023981 k( 186) = ( 0.0000000 0.3715774 0.4520943), wk = 0.0023981 k( 187) = ( 0.0000000 0.3835637 0.4666780), wk = 0.0023981 k( 188) = ( 0.0000000 0.3955501 0.4812617), wk = 0.0023981 k( 189) = ( 0.0000000 0.4075365 0.4958454), wk = 0.0023981 k( 190) = ( 0.0000000 0.4195228 0.5104291), wk = 0.0023981 k( 191) = ( 0.0000000 0.4315092 0.5250128), wk = 0.0023981 k( 192) = ( 0.0000000 0.4434956 0.5395964), wk = 0.0023981 k( 193) = ( 0.0000000 0.4554819 0.5541801), wk = 0.0023981 k( 194) = ( 0.0000000 0.4674683 0.5687638), wk = 0.0023981 k( 195) = ( 0.0000000 0.4794547 0.5833475), wk = 0.0023981 k( 196) = ( 0.0000000 0.4914410 0.5979312), wk = 0.0023981 k( 197) = ( 0.0000000 0.5034274 0.6125149), wk = 0.0023981 k( 198) = ( 0.0000000 0.5154138 0.6270986), wk = 0.0023981 k( 199) = ( 0.0000000 0.5274001 0.6416823), wk = 0.0023981 k( 200) = ( 0.0000000 0.5393865 0.6562660), wk = 0.0023981 k( 201) = ( 0.0000000 0.5513729 0.6708496), wk = 0.0023981 k( 202) = ( 0.0000000 0.5633592 0.6854333), wk = 0.0023981 k( 203) = ( 0.0000000 0.5753456 0.7000170), wk = 0.0023981 k( 204) = ( 0.0000000 0.5873320 0.7146007), wk = 0.0023981 k( 205) = ( 0.0000000 0.5993183 0.7291844), wk = 0.0023981 k( 206) = ( 0.0000000 0.6113047 0.7437681), wk = 0.0023981 k( 207) = ( 0.0000000 0.6232911 0.7583518), wk = 0.0023981 k( 208) = ( 0.0000000 0.6352774 0.7729355), wk = 0.0023981 k( 209) = ( 0.0000000 0.6472638 0.7875191), wk = 0.0023981 k( 210) = ( 0.0000000 0.6472638 0.7875191), wk = 0.0023981 k( 211) = ( 0.0116279 0.6320172 0.7875191), wk = 0.0023981 k( 212) = ( 0.0232558 0.6167705 0.7875192), wk = 0.0023981 k( 213) = ( 0.0348837 0.6015239 0.7875191), wk = 0.0023981 k( 214) = ( 0.0465116 0.5862772 0.7875191), wk = 0.0023981 k( 215) = ( 0.0581395 0.5710306 0.7875192), wk = 0.0023981 k( 216) = ( 0.0697674 0.5557840 0.7875191), wk = 0.0023981 k( 217) = ( 0.0813954 0.5405373 0.7875191), wk = 0.0023981 k( 218) = ( 0.0930233 0.5252907 0.7875191), wk = 0.0023981 k( 219) = ( 0.1046512 0.5100441 0.7875192), wk = 0.0023981 k( 220) = ( 0.1162791 0.4947974 0.7875191), wk = 0.0023981 k( 221) = ( 0.1279070 0.4795508 0.7875191), wk = 0.0023981 k( 222) = ( 0.1395349 0.4643042 0.7875192), wk = 0.0023981 k( 223) = ( 0.1511628 0.4490575 0.7875191), wk = 0.0023981 k( 224) = ( 0.1627907 0.4338109 0.7875191), wk = 0.0023981 k( 225) = ( 0.1744186 0.4185642 0.7875192), wk = 0.0023981 k( 226) = ( 0.1860465 0.4033176 0.7875192), wk = 0.0023981 k( 227) = ( 0.1976744 0.3880709 0.7875191), wk = 0.0023981 k( 228) = ( 0.2093023 0.3728243 0.7875191), wk = 0.0023981 k( 229) = ( 0.2209302 0.3575777 0.7875192), wk = 0.0023981 k( 230) = ( 0.2325581 0.3423310 0.7875191), wk = 0.0023981 k( 231) = ( 0.2441860 0.3270844 0.7875191), wk = 0.0023981 k( 232) = ( 0.2558140 0.3118378 0.7875192), wk = 0.0023981 k( 233) = ( 0.2674419 0.2965911 0.7875192), wk = 0.0023981 k( 234) = ( 0.2790698 0.2813445 0.7875191), wk = 0.0023981 k( 235) = ( 0.2906977 0.2660978 0.7875192), wk = 0.0023981 k( 236) = ( 0.3023256 0.2508512 0.7875192), wk = 0.0023981 k( 237) = ( 0.3139535 0.2356046 0.7875191), wk = 0.0023981 k( 238) = ( 0.3255814 0.2203579 0.7875191), wk = 0.0023981 k( 239) = ( 0.3372093 0.2051113 0.7875192), wk = 0.0023981 k( 240) = ( 0.3488372 0.1898646 0.7875192), wk = 0.0023981 k( 241) = ( 0.3604651 0.1746180 0.7875191), wk = 0.0023981 k( 242) = ( 0.3720930 0.1593714 0.7875192), wk = 0.0023981 k( 243) = ( 0.3837209 0.1441247 0.7875192), wk = 0.0023981 k( 244) = ( 0.3953488 0.1288781 0.7875191), wk = 0.0023981 k( 245) = ( 0.4069767 0.1136314 0.7875192), wk = 0.0023981 k( 246) = ( 0.4186047 0.0983848 0.7875192), wk = 0.0023981 k( 247) = ( 0.4302326 0.0831382 0.7875192), wk = 0.0023981 k( 248) = ( 0.4418605 0.0678915 0.7875191), wk = 0.0023981 k( 249) = ( 0.4534884 0.0526449 0.7875192), wk = 0.0023981 k( 250) = ( 0.4651163 0.0373983 0.7875192), wk = 0.0023981 k( 251) = ( 0.4767442 0.0221516 0.7875192), wk = 0.0023981 k( 252) = ( 0.4883721 0.0069050 0.7875192), wk = 0.0023981 k( 253) = ( 0.5000000 -0.0083417 0.7875192), wk = 0.0023981 k( 254) = ( 0.5000000 -0.0083417 0.7875192), wk = 0.0023981 k( 255) = ( 0.5000000 -0.0203086 0.7729591), wk = 0.0023981 k( 256) = ( 0.5000000 -0.0322756 0.7583990), wk = 0.0023981 k( 257) = ( 0.5000000 -0.0442425 0.7438390), wk = 0.0023981 k( 258) = ( 0.5000000 -0.0562095 0.7292789), wk = 0.0023981 k( 259) = ( 0.5000000 -0.0681764 0.7147188), wk = 0.0023981 k( 260) = ( 0.5000000 -0.0801433 0.7001588), wk = 0.0023981 k( 261) = ( 0.5000000 -0.0921103 0.6855987), wk = 0.0023981 k( 262) = ( 0.5000000 -0.1040772 0.6710387), wk = 0.0023981 k( 263) = ( 0.5000000 -0.1160442 0.6564786), wk = 0.0023981 k( 264) = ( 0.5000000 -0.1280111 0.6419185), wk = 0.0023981 k( 265) = ( 0.5000000 -0.1399781 0.6273585), wk = 0.0023981 k( 266) = ( 0.5000000 -0.1519450 0.6127984), wk = 0.0023981 k( 267) = ( 0.5000000 -0.1639120 0.5982384), wk = 0.0023981 k( 268) = ( 0.5000000 -0.1758789 0.5836783), wk = 0.0023981 k( 269) = ( 0.5000000 -0.1878459 0.5691182), wk = 0.0023981 k( 270) = ( 0.5000000 -0.1998128 0.5545582), wk = 0.0023981 k( 271) = ( 0.5000000 -0.2117798 0.5399981), wk = 0.0023981 k( 272) = ( 0.5000000 -0.2237467 0.5254381), wk = 0.0023981 k( 273) = ( 0.5000000 -0.2357137 0.5108780), wk = 0.0023981 k( 274) = ( 0.5000000 -0.2476806 0.4963179), wk = 0.0023981 k( 275) = ( 0.5000000 -0.2596476 0.4817579), wk = 0.0023981 k( 276) = ( 0.5000000 -0.2716145 0.4671978), wk = 0.0023981 k( 277) = ( 0.5000000 -0.2835815 0.4526378), wk = 0.0023981 k( 278) = ( 0.5000000 -0.2955484 0.4380777), wk = 0.0023981 k( 279) = ( 0.5000000 -0.3075153 0.4235176), wk = 0.0023981 k( 280) = ( 0.5000000 -0.3194823 0.4089576), wk = 0.0023981 k( 281) = ( 0.5000000 -0.3314492 0.3943975), wk = 0.0023981 k( 282) = ( 0.5000000 -0.3434162 0.3798374), wk = 0.0023981 k( 283) = ( 0.5000000 -0.3553831 0.3652774), wk = 0.0023981 k( 284) = ( 0.5000000 -0.3673501 0.3507173), wk = 0.0023981 k( 285) = ( 0.5000000 -0.3793170 0.3361573), wk = 0.0023981 k( 286) = ( 0.5000000 -0.3912840 0.3215972), wk = 0.0023981 k( 287) = ( 1.0000000 -0.0099571 0.0081837), wk = 0.0023981 k( 288) = ( 1.0000000 0.0014381 0.0220482), wk = 0.0023981 k( 289) = ( 1.0000000 0.0128333 0.0359126), wk = 0.0023981 k( 290) = ( 1.0000000 0.0242285 0.0497770), wk = 0.0023981 k( 291) = ( 1.0000000 0.0356237 0.0636414), wk = 0.0023981 k( 292) = ( 1.0000000 0.0470189 0.0775058), wk = 0.0023981 k( 293) = ( 1.0000000 0.0584141 0.0913702), wk = 0.0023981 k( 294) = ( 1.0000000 0.0698092 0.1052346), wk = 0.0023981 k( 295) = ( 1.0000000 0.0812044 0.1190990), wk = 0.0023981 k( 296) = ( 1.0000000 0.0925996 0.1329634), wk = 0.0023981 k( 297) = ( 1.0000000 0.1039948 0.1468278), wk = 0.0023981 k( 298) = ( 1.0000000 0.1153900 0.1606922), wk = 0.0023981 k( 299) = ( 0.0000000 0.6472638 0.7875191), wk = 0.0023981 k( 300) = ( 0.0116279 0.6501413 0.7729418), wk = 0.0023981 k( 301) = ( 0.0232558 0.6530188 0.7583644), wk = 0.0023981 k( 302) = ( 0.0348837 0.6558962 0.7437870), wk = 0.0023981 k( 303) = ( 0.0465116 0.6587737 0.7292097), wk = 0.0023981 k( 304) = ( 0.0581395 0.6616512 0.7146323), wk = 0.0023981 k( 305) = ( 0.0697674 0.6645287 0.7000549), wk = 0.0023981 k( 306) = ( 0.0813954 0.6674062 0.6854776), wk = 0.0023981 k( 307) = ( 0.0930233 0.6702836 0.6709002), wk = 0.0023981 k( 308) = ( 0.1046512 0.6731611 0.6563228), wk = 0.0023981 k( 309) = ( 0.1162791 0.6760386 0.6417454), wk = 0.0023981 k( 310) = ( 0.1279070 0.6789161 0.6271681), wk = 0.0023981 k( 311) = ( 0.1395349 0.6817936 0.6125907), wk = 0.0023981 k( 312) = ( 0.1511628 0.6846710 0.5980133), wk = 0.0023981 k( 313) = ( 0.1627907 0.6875485 0.5834360), wk = 0.0023981 k( 314) = ( 0.1744186 0.6904260 0.5688586), wk = 0.0023981 k( 315) = ( 0.1860465 0.6933035 0.5542812), wk = 0.0023981 k( 316) = ( 0.1976744 0.6961810 0.5397039), wk = 0.0023981 k( 317) = ( 0.2093023 0.6990585 0.5251265), wk = 0.0023981 k( 318) = ( 0.2209302 0.7019359 0.5105491), wk = 0.0023981 k( 319) = ( 0.2325581 0.7048134 0.4959717), wk = 0.0023981 k( 320) = ( 0.2441860 0.7076909 0.4813944), wk = 0.0023981 k( 321) = ( 0.2558140 0.7105684 0.4668170), wk = 0.0023981 k( 322) = ( 0.2674419 0.7134459 0.4522396), wk = 0.0023981 k( 323) = ( 0.2790698 0.7163233 0.4376623), wk = 0.0023981 k( 324) = ( 0.2906977 0.7192008 0.4230849), wk = 0.0023981 k( 325) = ( 0.3023256 0.7220783 0.4085075), wk = 0.0023981 k( 326) = ( 0.3139535 0.7249558 0.3939301), wk = 0.0023981 k( 327) = ( 0.3255814 0.7278332 0.3793528), wk = 0.0023981 k( 328) = ( 0.3372093 0.7307107 0.3647754), wk = 0.0023981 k( 329) = ( 0.3488372 0.7335882 0.3501980), wk = 0.0023981 k( 330) = ( 0.3604651 0.7364657 0.3356207), wk = 0.0023981 k( 331) = ( 0.3720930 0.7393432 0.3210433), wk = 0.0023981 k( 332) = ( 0.3837209 0.7422207 0.3064659), wk = 0.0023981 k( 333) = ( 0.3953488 0.7450981 0.2918886), wk = 0.0023981 k( 334) = ( 0.4069767 0.7479756 0.2773112), wk = 0.0023981 k( 335) = ( 0.4186047 0.7508531 0.2627338), wk = 0.0023981 k( 336) = ( 0.4302326 0.7537306 0.2481564), wk = 0.0023981 k( 337) = ( 0.4418605 0.7566081 0.2335791), wk = 0.0023981 k( 338) = ( 0.4534884 0.7594855 0.2190017), wk = 0.0023981 k( 339) = ( 0.4651163 0.7623630 0.2044243), wk = 0.0023981 k( 340) = ( 0.4767442 0.7652405 0.1898470), wk = 0.0023981 k( 341) = ( 0.4883721 0.7681180 0.1752696), wk = 0.0023981 k( 342) = ( 0.5000000 0.7709955 0.1606922), wk = 0.0023981 k( 343) = ( 0.5000000 0.7709955 0.1606922), wk = 0.0023981 k( 344) = ( 0.5000000 0.7588183 0.1458764), wk = 0.0023981 k( 345) = ( 0.5000000 0.7466412 0.1310606), wk = 0.0023981 k( 346) = ( 0.5000000 0.7344640 0.1162448), wk = 0.0023981 k( 347) = ( 0.5000000 0.7222869 0.1014290), wk = 0.0023981 k( 348) = ( 0.5000000 0.7101097 0.0866132), wk = 0.0023981 k( 349) = ( 0.5000000 0.6979326 0.0717974), wk = 0.0023981 k( 350) = ( 0.5000000 0.6857555 0.0569816), wk = 0.0023981 k( 351) = ( 0.5000000 0.6735783 0.0421658), wk = 0.0023981 k( 352) = ( 0.5000000 0.6614012 0.0273500), wk = 0.0023981 k( 353) = ( 0.5000000 0.6492240 0.0125342), wk = 0.0023981 k( 354) = ( 0.5000000 0.6370469 -0.0022816), wk = 0.0023981 k( 355) = ( 0.5000000 0.6248697 -0.0170974), wk = 0.0023981 k( 356) = ( 0.5000000 0.6126926 -0.0319132), wk = 0.0023981 k( 357) = ( 0.5000000 0.6005155 -0.0467290), wk = 0.0023981 k( 358) = ( 0.5000000 0.5883383 -0.0615448), wk = 0.0023981 k( 359) = ( 0.5000000 0.5761612 -0.0763606), wk = 0.0023981 k( 360) = ( 0.5000000 0.5639840 -0.0911764), wk = 0.0023981 k( 361) = ( 0.5000000 0.5518069 -0.1059922), wk = 0.0023981 k( 362) = ( 0.5000000 0.5396298 -0.1208080), wk = 0.0023981 k( 363) = ( 0.5000000 0.5274526 -0.1356238), wk = 0.0023981 k( 364) = ( 0.5000000 0.5152755 -0.1504396), wk = 0.0023981 k( 365) = ( 0.5000000 0.5030983 -0.1652554), wk = 0.0023981 k( 366) = ( 0.5000000 0.4909212 -0.1800712), wk = 0.0023981 k( 367) = ( 0.5000000 0.4787440 -0.1948870), wk = 0.0023981 k( 368) = ( 0.5000000 0.4665669 -0.2097028), wk = 0.0023981 k( 369) = ( 0.5000000 0.4543898 -0.2245186), wk = 0.0023981 k( 370) = ( 0.5000000 0.4422126 -0.2393345), wk = 0.0023981 k( 371) = ( 0.5000000 0.4300355 -0.2541502), wk = 0.0023981 k( 372) = ( 0.5000000 0.4178583 -0.2689661), wk = 0.0023981 k( 373) = ( 0.5000000 0.4056812 -0.2837819), wk = 0.0023981 k( 374) = ( 0.5000000 0.3935040 -0.2985977), wk = 0.0023981 k( 375) = ( 0.5000000 0.3813269 -0.3134135), wk = 0.0023981 k( 376) = ( 0.5000000 0.3813269 0.4741057), wk = 0.0023981 k( 377) = ( 0.4878049 0.3720262 0.4625421), wk = 0.0023981 k( 378) = ( 0.4756098 0.3627256 0.4509786), wk = 0.0023981 k( 379) = ( 0.4634146 0.3534249 0.4394150), wk = 0.0023981 k( 380) = ( 0.4512195 0.3441243 0.4278515), wk = 0.0023981 k( 381) = ( 0.4390244 0.3348236 0.4162879), wk = 0.0023981 k( 382) = ( 0.4268293 0.3255230 0.4047244), wk = 0.0023981 k( 383) = ( 0.4146341 0.3162223 0.3931608), wk = 0.0023981 k( 384) = ( 0.4024390 0.3069216 0.3815973), wk = 0.0023981 k( 385) = ( 0.3902439 0.2976210 0.3700337), wk = 0.0023981 k( 386) = ( 0.3780488 0.2883203 0.3584702), wk = 0.0023981 k( 387) = ( 0.3658537 0.2790197 0.3469066), wk = 0.0023981 k( 388) = ( 0.3536585 0.2697190 0.3353431), wk = 0.0023981 k( 389) = ( 0.3414634 0.2604184 0.3237795), wk = 0.0023981 k( 390) = ( 0.3292683 0.2511177 0.3122159), wk = 0.0023981 k( 391) = ( 0.3170732 0.2418171 0.3006524), wk = 0.0023981 k( 392) = ( 0.3048781 0.2325164 0.2890888), wk = 0.0023981 k( 393) = ( 0.2926829 0.2232157 0.2775253), wk = 0.0023981 k( 394) = ( 0.2804878 0.2139151 0.2659617), wk = 0.0023981 k( 395) = ( 0.2682927 0.2046144 0.2543982), wk = 0.0023981 k( 396) = ( 0.2560976 0.1953138 0.2428346), wk = 0.0023981 k( 397) = ( 0.2439024 0.1860131 0.2312711), wk = 0.0023981 k( 398) = ( 0.2317073 0.1767125 0.2197075), wk = 0.0023981 k( 399) = ( 0.2195122 0.1674118 0.2081440), wk = 0.0023981 k( 400) = ( 0.2073171 0.1581112 0.1965804), wk = 0.0023981 k( 401) = ( 0.1951219 0.1488105 0.1850169), wk = 0.0023981 k( 402) = ( 0.1829268 0.1395098 0.1734533), wk = 0.0023981 k( 403) = ( 0.1707317 0.1302092 0.1618897), wk = 0.0023981 k( 404) = ( 0.1585366 0.1209085 0.1503262), wk = 0.0023981 k( 405) = ( 0.1463415 0.1116079 0.1387626), wk = 0.0023981 k( 406) = ( 0.1341463 0.1023072 0.1271991), wk = 0.0023981 k( 407) = ( 0.1219512 0.0930066 0.1156355), wk = 0.0023981 k( 408) = ( 0.1097561 0.0837059 0.1040720), wk = 0.0023981 k( 409) = ( 0.0975610 0.0744053 0.0925084), wk = 0.0023981 k( 410) = ( 0.0853658 0.0651046 0.0809449), wk = 0.0023981 k( 411) = ( 0.0731707 0.0558039 0.0693813), wk = 0.0023981 k( 412) = ( 0.0609756 0.0465033 0.0578178), wk = 0.0023981 k( 413) = ( 0.0487805 0.0372026 0.0462542), wk = 0.0023981 k( 414) = ( 0.0365854 0.0279020 0.0346907), wk = 0.0023981 k( 415) = ( 0.0243902 0.0186013 0.0231271), wk = 0.0023981 k( 416) = ( 0.0121951 0.0093007 0.0115636), wk = 0.0023981 k( 417) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023981 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023981 k( 2) = ( 0.0131579 -0.0000000 0.0131579), wk = 0.0023981 k( 3) = ( 0.0263158 0.0000000 0.0263158), wk = 0.0023981 k( 4) = ( 0.0394737 0.0000000 0.0394737), wk = 0.0023981 k( 5) = ( 0.0526316 0.0000000 0.0526316), wk = 0.0023981 k( 6) = ( 0.0657895 0.0000000 0.0657895), wk = 0.0023981 k( 7) = ( 0.0789474 0.0000000 0.0789474), wk = 0.0023981 k( 8) = ( 0.0921053 -0.0000000 0.0921053), wk = 0.0023981 k( 9) = ( 0.1052632 0.0000000 0.1052632), wk = 0.0023981 k( 10) = ( 0.1184210 0.0000000 0.1184210), wk = 0.0023981 k( 11) = ( 0.1315790 0.0000000 0.1315790), wk = 0.0023981 k( 12) = ( 0.1447368 0.0000000 0.1447368), wk = 0.0023981 k( 13) = ( 0.1578947 0.0000000 0.1578947), wk = 0.0023981 k( 14) = ( 0.1710526 0.0000000 0.1710526), wk = 0.0023981 k( 15) = ( 0.1842105 -0.0000000 0.1842105), wk = 0.0023981 k( 16) = ( 0.1973684 0.0000000 0.1973684), wk = 0.0023981 k( 17) = ( 0.2105263 0.0000000 0.2105263), wk = 0.0023981 k( 18) = ( 0.2236842 0.0000000 0.2236842), wk = 0.0023981 k( 19) = ( 0.2368421 0.0000000 0.2368421), wk = 0.0023981 k( 20) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0023981 k( 21) = ( 0.2631579 0.0000000 0.2631579), wk = 0.0023981 k( 22) = ( 0.2763158 0.0000000 0.2763158), wk = 0.0023981 k( 23) = ( 0.2894737 0.0000000 0.2894737), wk = 0.0023981 k( 24) = ( 0.3026316 0.0000000 0.3026316), wk = 0.0023981 k( 25) = ( 0.3157895 0.0000000 0.3157895), wk = 0.0023981 k( 26) = ( 0.3289474 0.0000000 0.3289474), wk = 0.0023981 k( 27) = ( 0.3421053 0.0000000 0.3421053), wk = 0.0023981 k( 28) = ( 0.3552632 0.0000000 0.3552632), wk = 0.0023981 k( 29) = ( 0.3684211 0.0000000 0.3684210), wk = 0.0023981 k( 30) = ( 0.3815789 0.0000000 0.3815789), wk = 0.0023981 k( 31) = ( 0.3947368 0.0000000 0.3947368), wk = 0.0023981 k( 32) = ( 0.4078947 0.0000000 0.4078947), wk = 0.0023981 k( 33) = ( 0.4210526 0.0000000 0.4210526), wk = 0.0023981 k( 34) = ( 0.4342105 0.0000000 0.4342105), wk = 0.0023981 k( 35) = ( 0.4473684 0.0000000 0.4473684), wk = 0.0023981 k( 36) = ( 0.4605263 0.0000000 0.4605263), wk = 0.0023981 k( 37) = ( 0.4736842 0.0000000 0.4736842), wk = 0.0023981 k( 38) = ( 0.4868421 0.0000000 0.4868421), wk = 0.0023981 k( 39) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0023981 k( 40) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0023981 k( 41) = ( 0.5135135 0.0135135 0.5000000), wk = 0.0023981 k( 42) = ( 0.5270270 0.0270270 0.5000000), wk = 0.0023981 k( 43) = ( 0.5405405 0.0405405 0.5000000), wk = 0.0023981 k( 44) = ( 0.5540540 0.0540540 0.5000000), wk = 0.0023981 k( 45) = ( 0.5675676 0.0675676 0.5000000), wk = 0.0023981 k( 46) = ( 0.5810811 0.0810811 0.5000000), wk = 0.0023981 k( 47) = ( 0.5945946 0.0945946 0.5000000), wk = 0.0023981 k( 48) = ( 0.6081081 0.1081081 0.5000000), wk = 0.0023981 k( 49) = ( 0.6216216 0.1216216 0.5000000), wk = 0.0023981 k( 50) = ( 0.6351351 0.1351351 0.5000000), wk = 0.0023981 k( 51) = ( 0.6486487 0.1486487 0.5000000), wk = 0.0023981 k( 52) = ( 0.6621622 0.1621622 0.5000000), wk = 0.0023981 k( 53) = ( 0.6756757 0.1756757 0.5000000), wk = 0.0023981 k( 54) = ( 0.6891892 0.1891892 0.5000000), wk = 0.0023981 k( 55) = ( 0.7027027 0.2027027 0.5000000), wk = 0.0023981 k( 56) = ( 0.7162162 0.2162162 0.5000000), wk = 0.0023981 k( 57) = ( 0.7297297 0.2297297 0.5000000), wk = 0.0023981 k( 58) = ( 0.7432432 0.2432432 0.5000000), wk = 0.0023981 k( 59) = ( 0.7567568 0.2567568 0.5000000), wk = 0.0023981 k( 60) = ( 0.7702703 0.2702703 0.5000000), wk = 0.0023981 k( 61) = ( 0.7837838 0.2837838 0.5000000), wk = 0.0023981 k( 62) = ( 0.7972973 0.2972973 0.5000000), wk = 0.0023981 k( 63) = ( 0.8108108 0.3108108 0.5000000), wk = 0.0023981 k( 64) = ( 0.8243243 0.3243243 0.5000000), wk = 0.0023981 k( 65) = ( 0.8378378 0.3378378 0.5000000), wk = 0.0023981 k( 66) = ( 0.8513513 0.3513513 0.5000000), wk = 0.0023981 k( 67) = ( 0.8648649 0.3648649 0.5000000), wk = 0.0023981 k( 68) = ( 0.8783784 0.3783784 0.5000000), wk = 0.0023981 k( 69) = ( 0.8918919 0.3918919 0.5000000), wk = 0.0023981 k( 70) = ( 0.9054054 0.4054054 0.5000000), wk = 0.0023981 k( 71) = ( 0.9189189 0.4189189 0.5000000), wk = 0.0023981 k( 72) = ( 0.9324324 0.4324324 0.5000000), wk = 0.0023981 k( 73) = ( 0.9459460 0.4459459 0.5000000), wk = 0.0023981 k( 74) = ( 0.9594595 0.4594595 0.5000000), wk = 0.0023981 k( 75) = ( 0.9729730 0.4729730 0.5000000), wk = 0.0023981 k( 76) = ( 0.9864865 0.4864865 0.5000000), wk = 0.0023981 k( 77) = ( 1.0000000 0.5000000 0.5000000), wk = 0.0023981 k( 78) = ( 1.0000000 0.5000000 0.5000000), wk = 0.0023981 k( 79) = ( 0.9868421 0.5000000 0.4868421), wk = 0.0023981 k( 80) = ( 0.9736842 0.5000000 0.4736842), wk = 0.0023981 k( 81) = ( 0.9605263 0.5000000 0.4605263), wk = 0.0023981 k( 82) = ( 0.9473684 0.5000000 0.4473684), wk = 0.0023981 k( 83) = ( 0.9342105 0.5000000 0.4342105), wk = 0.0023981 k( 84) = ( 0.9210526 0.5000000 0.4210526), wk = 0.0023981 k( 85) = ( 0.9078947 0.5000000 0.4078947), wk = 0.0023981 k( 86) = ( 0.8947368 0.5000000 0.3947368), wk = 0.0023981 k( 87) = ( 0.8815789 0.5000000 0.3815789), wk = 0.0023981 k( 88) = ( 0.8684211 0.5000000 0.3684210), wk = 0.0023981 k( 89) = ( 0.8552632 0.5000000 0.3552632), wk = 0.0023981 k( 90) = ( 0.8421053 0.5000000 0.3421053), wk = 0.0023981 k( 91) = ( 0.8289474 0.5000000 0.3289474), wk = 0.0023981 k( 92) = ( 0.8157895 0.5000000 0.3157895), wk = 0.0023981 k( 93) = ( 0.8026316 0.5000000 0.3026316), wk = 0.0023981 k( 94) = ( 0.7894737 0.5000000 0.2894737), wk = 0.0023981 k( 95) = ( 0.7763158 0.5000000 0.2763158), wk = 0.0023981 k( 96) = ( 0.7631579 0.5000000 0.2631579), wk = 0.0023981 k( 97) = ( 0.7500000 0.5000000 0.2500000), wk = 0.0023981 k( 98) = ( 0.7368421 0.5000000 0.2368421), wk = 0.0023981 k( 99) = ( 0.7236842 0.5000000 0.2236842), wk = 0.0023981 k( 100) = ( 0.7105263 0.5000000 0.2105263), wk = 0.0023981 k( 101) = ( 0.6973684 0.5000000 0.1973684), wk = 0.0023981 k( 102) = ( 0.6842105 0.5000000 0.1842105), wk = 0.0023981 k( 103) = ( 0.6710526 0.5000000 0.1710526), wk = 0.0023981 k( 104) = ( 0.6578947 0.5000000 0.1578947), wk = 0.0023981 k( 105) = ( 0.6447368 0.5000000 0.1447368), wk = 0.0023981 k( 106) = ( 0.6315789 0.5000000 0.1315789), wk = 0.0023981 k( 107) = ( 0.6184211 0.5000000 0.1184210), wk = 0.0023981 k( 108) = ( 0.6052632 0.5000000 0.1052632), wk = 0.0023981 k( 109) = ( 0.5921053 0.5000000 0.0921053), wk = 0.0023981 k( 110) = ( 0.5789474 0.5000000 0.0789474), wk = 0.0023981 k( 111) = ( 0.5657895 0.5000000 0.0657895), wk = 0.0023981 k( 112) = ( 0.5526316 0.5000000 0.0526316), wk = 0.0023981 k( 113) = ( 0.5394737 0.5000000 0.0394737), wk = 0.0023981 k( 114) = ( 0.5263158 0.5000000 0.0263158), wk = 0.0023981 k( 115) = ( 0.5131579 0.5000000 0.0131579), wk = 0.0023981 k( 116) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0023981 k( 117) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0023981 k( 118) = ( 0.4864865 0.4864865 -0.0000000), wk = 0.0023981 k( 119) = ( 0.4729730 0.4729730 -0.0000000), wk = 0.0023981 k( 120) = ( 0.4594595 0.4594595 -0.0000000), wk = 0.0023981 k( 121) = ( 0.4459459 0.4459459 -0.0000000), wk = 0.0023981 k( 122) = ( 0.4324324 0.4324324 -0.0000000), wk = 0.0023981 k( 123) = ( 0.4189189 0.4189189 -0.0000000), wk = 0.0023981 k( 124) = ( 0.4054054 0.4054054 -0.0000000), wk = 0.0023981 k( 125) = ( 0.3918919 0.3918919 -0.0000000), wk = 0.0023981 k( 126) = ( 0.3783784 0.3783784 -0.0000000), wk = 0.0023981 k( 127) = ( 0.3648649 0.3648649 -0.0000000), wk = 0.0023981 k( 128) = ( 0.3513514 0.3513514 0.0000000), wk = 0.0023981 k( 129) = ( 0.3378378 0.3378378 -0.0000000), wk = 0.0023981 k( 130) = ( 0.3243243 0.3243243 -0.0000000), wk = 0.0023981 k( 131) = ( 0.3108108 0.3108108 -0.0000000), wk = 0.0023981 k( 132) = ( 0.2972973 0.2972973 -0.0000000), wk = 0.0023981 k( 133) = ( 0.2837838 0.2837838 -0.0000000), wk = 0.0023981 k( 134) = ( 0.2702703 0.2702703 -0.0000000), wk = 0.0023981 k( 135) = ( 0.2567568 0.2567568 -0.0000000), wk = 0.0023981 k( 136) = ( 0.2432432 0.2432432 -0.0000000), wk = 0.0023981 k( 137) = ( 0.2297297 0.2297297 -0.0000000), wk = 0.0023981 k( 138) = ( 0.2162162 0.2162162 -0.0000000), wk = 0.0023981 k( 139) = ( 0.2027027 0.2027027 -0.0000000), wk = 0.0023981 k( 140) = ( 0.1891892 0.1891892 -0.0000000), wk = 0.0023981 k( 141) = ( 0.1756757 0.1756757 -0.0000000), wk = 0.0023981 k( 142) = ( 0.1621622 0.1621622 -0.0000000), wk = 0.0023981 k( 143) = ( 0.1486486 0.1486486 -0.0000000), wk = 0.0023981 k( 144) = ( 0.1351351 0.1351351 -0.0000000), wk = 0.0023981 k( 145) = ( 0.1216216 0.1216216 -0.0000000), wk = 0.0023981 k( 146) = ( 0.1081081 0.1081081 -0.0000000), wk = 0.0023981 k( 147) = ( 0.0945946 0.0945946 -0.0000000), wk = 0.0023981 k( 148) = ( 0.0810811 0.0810811 -0.0000000), wk = 0.0023981 k( 149) = ( 0.0675676 0.0675676 -0.0000000), wk = 0.0023981 k( 150) = ( 0.0540540 0.0540540 -0.0000000), wk = 0.0023981 k( 151) = ( 0.0405405 0.0405405 -0.0000000), wk = 0.0023981 k( 152) = ( 0.0270270 0.0270270 -0.0000000), wk = 0.0023981 k( 153) = ( 0.0135135 0.0135135 -0.0000000), wk = 0.0023981 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023981 k( 155) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023981 k( 156) = ( 0.0000000 0.0077570 0.0077570), wk = 0.0023981 k( 157) = ( 0.0000000 0.0155141 0.0155141), wk = 0.0023981 k( 158) = ( 0.0000000 0.0232712 0.0232712), wk = 0.0023981 k( 159) = ( 0.0000000 0.0310282 0.0310282), wk = 0.0023981 k( 160) = ( 0.0000000 0.0387853 0.0387853), wk = 0.0023981 k( 161) = ( 0.0000000 0.0465423 0.0465423), wk = 0.0023981 k( 162) = ( 0.0000000 0.0542994 0.0542994), wk = 0.0023981 k( 163) = ( 0.0000000 0.0620564 0.0620564), wk = 0.0023981 k( 164) = ( 0.0000000 0.0698135 0.0698135), wk = 0.0023981 k( 165) = ( 0.0000000 0.0775705 0.0775705), wk = 0.0023981 k( 166) = ( 0.0000000 0.0853276 0.0853276), wk = 0.0023981 k( 167) = ( 0.0000000 0.0930846 0.0930846), wk = 0.0023981 k( 168) = ( 0.0000000 0.1008417 0.1008417), wk = 0.0023981 k( 169) = ( 0.0000000 0.1085987 0.1085987), wk = 0.0023981 k( 170) = ( 0.0000000 0.1163558 0.1163558), wk = 0.0023981 k( 171) = ( 0.0000000 0.1241128 0.1241128), wk = 0.0023981 k( 172) = ( 0.0000000 0.1318699 0.1318699), wk = 0.0023981 k( 173) = ( 0.0000000 0.1396269 0.1396269), wk = 0.0023981 k( 174) = ( 0.0000000 0.1473840 0.1473840), wk = 0.0023981 k( 175) = ( 0.0000000 0.1551411 0.1551411), wk = 0.0023981 k( 176) = ( 0.0000000 0.1628981 0.1628981), wk = 0.0023981 k( 177) = ( 0.0000000 0.1706552 0.1706552), wk = 0.0023981 k( 178) = ( 0.0000000 0.1784122 0.1784122), wk = 0.0023981 k( 179) = ( 0.0000000 0.1861693 0.1861693), wk = 0.0023981 k( 180) = ( 0.0000000 0.1939263 0.1939263), wk = 0.0023981 k( 181) = ( 0.0000000 0.2016834 0.2016834), wk = 0.0023981 k( 182) = ( 0.0000000 0.2094404 0.2094404), wk = 0.0023981 k( 183) = ( 0.0000000 0.2171975 0.2171975), wk = 0.0023981 k( 184) = ( 0.0000000 0.2249545 0.2249545), wk = 0.0023981 k( 185) = ( 0.0000000 0.2327116 0.2327116), wk = 0.0023981 k( 186) = ( 0.0000000 0.2404686 0.2404686), wk = 0.0023981 k( 187) = ( 0.0000000 0.2482257 0.2482257), wk = 0.0023981 k( 188) = ( 0.0000000 0.2559827 0.2559827), wk = 0.0023981 k( 189) = ( 0.0000000 0.2637398 0.2637398), wk = 0.0023981 k( 190) = ( 0.0000000 0.2714969 0.2714969), wk = 0.0023981 k( 191) = ( 0.0000000 0.2792539 0.2792539), wk = 0.0023981 k( 192) = ( 0.0000000 0.2870109 0.2870109), wk = 0.0023981 k( 193) = ( 0.0000000 0.2947680 0.2947680), wk = 0.0023981 k( 194) = ( 0.0000000 0.3025251 0.3025251), wk = 0.0023981 k( 195) = ( 0.0000000 0.3102821 0.3102821), wk = 0.0023981 k( 196) = ( 0.0000000 0.3180392 0.3180392), wk = 0.0023981 k( 197) = ( 0.0000000 0.3257962 0.3257962), wk = 0.0023981 k( 198) = ( 0.0000000 0.3335533 0.3335533), wk = 0.0023981 k( 199) = ( 0.0000000 0.3413103 0.3413103), wk = 0.0023981 k( 200) = ( 0.0000000 0.3490674 0.3490674), wk = 0.0023981 k( 201) = ( 0.0000000 0.3568244 0.3568244), wk = 0.0023981 k( 202) = ( 0.0000000 0.3645815 0.3645815), wk = 0.0023981 k( 203) = ( 0.0000000 0.3723385 0.3723385), wk = 0.0023981 k( 204) = ( 0.0000000 0.3800956 0.3800956), wk = 0.0023981 k( 205) = ( 0.0000000 0.3878526 0.3878526), wk = 0.0023981 k( 206) = ( 0.0000000 0.3956097 0.3956097), wk = 0.0023981 k( 207) = ( 0.0000000 0.4033668 0.4033667), wk = 0.0023981 k( 208) = ( 0.0000000 0.4111238 0.4111238), wk = 0.0023981 k( 209) = ( 0.0000000 0.4188809 0.4188809), wk = 0.0023981 k( 210) = ( 0.0000000 0.4188809 0.4188809), wk = 0.0023981 k( 211) = ( 0.0116279 0.4149028 0.4265307), wk = 0.0023981 k( 212) = ( 0.0232558 0.4109247 0.4341805), wk = 0.0023981 k( 213) = ( 0.0348837 0.4069466 0.4418303), wk = 0.0023981 k( 214) = ( 0.0465116 0.4029685 0.4494802), wk = 0.0023981 k( 215) = ( 0.0581395 0.3989905 0.4571300), wk = 0.0023981 k( 216) = ( 0.0697674 0.3950124 0.4647798), wk = 0.0023981 k( 217) = ( 0.0813954 0.3910343 0.4724297), wk = 0.0023981 k( 218) = ( 0.0930233 0.3870562 0.4800795), wk = 0.0023981 k( 219) = ( 0.1046512 0.3830782 0.4877293), wk = 0.0023981 k( 220) = ( 0.1162791 0.3791001 0.4953791), wk = 0.0023981 k( 221) = ( 0.1279070 0.3751220 0.5030290), wk = 0.0023981 k( 222) = ( 0.1395349 0.3711439 0.5106788), wk = 0.0023981 k( 223) = ( 0.1511628 0.3671659 0.5183286), wk = 0.0023981 k( 224) = ( 0.1627907 0.3631878 0.5259785), wk = 0.0023981 k( 225) = ( 0.1744186 0.3592097 0.5336283), wk = 0.0023981 k( 226) = ( 0.1860465 0.3552316 0.5412781), wk = 0.0023981 k( 227) = ( 0.1976744 0.3512535 0.5489280), wk = 0.0023981 k( 228) = ( 0.2093023 0.3472755 0.5565778), wk = 0.0023981 k( 229) = ( 0.2209302 0.3432974 0.5642276), wk = 0.0023981 k( 230) = ( 0.2325581 0.3393193 0.5718774), wk = 0.0023981 k( 231) = ( 0.2441860 0.3353412 0.5795273), wk = 0.0023981 k( 232) = ( 0.2558140 0.3313632 0.5871771), wk = 0.0023981 k( 233) = ( 0.2674419 0.3273851 0.5948269), wk = 0.0023981 k( 234) = ( 0.2790698 0.3234070 0.6024768), wk = 0.0023981 k( 235) = ( 0.2906977 0.3194289 0.6101266), wk = 0.0023981 k( 236) = ( 0.3023256 0.3154509 0.6177764), wk = 0.0023981 k( 237) = ( 0.3139535 0.3114728 0.6254263), wk = 0.0023981 k( 238) = ( 0.3255814 0.3074947 0.6330761), wk = 0.0023981 k( 239) = ( 0.3372093 0.3035166 0.6407259), wk = 0.0023981 k( 240) = ( 0.3488372 0.2995385 0.6483758), wk = 0.0023981 k( 241) = ( 0.3604651 0.2955605 0.6560256), wk = 0.0023981 k( 242) = ( 0.3720930 0.2915824 0.6636754), wk = 0.0023981 k( 243) = ( 0.3837209 0.2876043 0.6713252), wk = 0.0023981 k( 244) = ( 0.3953488 0.2836262 0.6789751), wk = 0.0023981 k( 245) = ( 0.4069767 0.2796481 0.6866249), wk = 0.0023981 k( 246) = ( 0.4186047 0.2756701 0.6942747), wk = 0.0023981 k( 247) = ( 0.4302326 0.2716920 0.7019246), wk = 0.0023981 k( 248) = ( 0.4418605 0.2677139 0.7095744), wk = 0.0023981 k( 249) = ( 0.4534884 0.2637358 0.7172242), wk = 0.0023981 k( 250) = ( 0.4651163 0.2597578 0.7248741), wk = 0.0023981 k( 251) = ( 0.4767442 0.2557797 0.7325239), wk = 0.0023981 k( 252) = ( 0.4883721 0.2518016 0.7401737), wk = 0.0023981 k( 253) = ( 0.5000000 0.2478235 0.7478235), wk = 0.0023981 k( 254) = ( 0.5000000 0.2478235 0.7478235), wk = 0.0023981 k( 255) = ( 0.5000000 0.2400791 0.7400790), wk = 0.0023981 k( 256) = ( 0.5000000 0.2323346 0.7323346), wk = 0.0023981 k( 257) = ( 0.5000000 0.2245901 0.7245901), wk = 0.0023981 k( 258) = ( 0.5000000 0.2168456 0.7168456), wk = 0.0023981 k( 259) = ( 0.5000000 0.2091011 0.7091011), wk = 0.0023981 k( 260) = ( 0.5000000 0.2013566 0.7013566), wk = 0.0023981 k( 261) = ( 0.5000000 0.1936121 0.6936121), wk = 0.0023981 k( 262) = ( 0.5000000 0.1858676 0.6858677), wk = 0.0023981 k( 263) = ( 0.5000000 0.1781232 0.6781232), wk = 0.0023981 k( 264) = ( 0.5000000 0.1703787 0.6703787), wk = 0.0023981 k( 265) = ( 0.5000000 0.1626342 0.6626342), wk = 0.0023981 k( 266) = ( 0.5000000 0.1548897 0.6548897), wk = 0.0023981 k( 267) = ( 0.5000000 0.1471452 0.6471452), wk = 0.0023981 k( 268) = ( 0.5000000 0.1394007 0.6394007), wk = 0.0023981 k( 269) = ( 0.5000000 0.1316563 0.6316563), wk = 0.0023981 k( 270) = ( 0.5000000 0.1239118 0.6239118), wk = 0.0023981 k( 271) = ( 0.5000000 0.1161673 0.6161673), wk = 0.0023981 k( 272) = ( 0.5000000 0.1084228 0.6084228), wk = 0.0023981 k( 273) = ( 0.5000000 0.1006783 0.6006783), wk = 0.0023981 k( 274) = ( 0.5000000 0.0929338 0.5929338), wk = 0.0023981 k( 275) = ( 0.5000000 0.0851893 0.5851893), wk = 0.0023981 k( 276) = ( 0.5000000 0.0774448 0.5774448), wk = 0.0023981 k( 277) = ( 0.5000000 0.0697004 0.5697004), wk = 0.0023981 k( 278) = ( 0.5000000 0.0619559 0.5619559), wk = 0.0023981 k( 279) = ( 0.5000000 0.0542114 0.5542114), wk = 0.0023981 k( 280) = ( 0.5000000 0.0464669 0.5464669), wk = 0.0023981 k( 281) = ( 0.5000000 0.0387224 0.5387224), wk = 0.0023981 k( 282) = ( 0.5000000 0.0309779 0.5309779), wk = 0.0023981 k( 283) = ( 0.5000000 0.0232335 0.5232335), wk = 0.0023981 k( 284) = ( 0.5000000 0.0154890 0.5154890), wk = 0.0023981 k( 285) = ( 0.5000000 0.0077445 0.5077445), wk = 0.0023981 k( 286) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0023981 k( 287) = ( 1.0000000 0.5000000 0.5000000), wk = 0.0023981 k( 288) = ( 1.0000000 0.5073745 0.5073745), wk = 0.0023981 k( 289) = ( 1.0000000 0.5147489 0.5147489), wk = 0.0023981 k( 290) = ( 1.0000000 0.5221234 0.5221234), wk = 0.0023981 k( 291) = ( 1.0000000 0.5294979 0.5294979), wk = 0.0023981 k( 292) = ( 1.0000000 0.5368723 0.5368723), wk = 0.0023981 k( 293) = ( 1.0000000 0.5442468 0.5442468), wk = 0.0023981 k( 294) = ( 1.0000000 0.5516213 0.5516213), wk = 0.0023981 k( 295) = ( 1.0000000 0.5589957 0.5589957), wk = 0.0023981 k( 296) = ( 1.0000000 0.5663702 0.5663702), wk = 0.0023981 k( 297) = ( 1.0000000 0.5737447 0.5737447), wk = 0.0023981 k( 298) = ( 1.0000000 0.5811192 0.5811192), wk = 0.0023981 k( 299) = ( 0.0000000 0.4188809 0.4188809), wk = 0.0023981 k( 300) = ( 0.0116279 0.4266319 0.4150040), wk = 0.0023981 k( 301) = ( 0.0232558 0.4343830 0.4111272), wk = 0.0023981 k( 302) = ( 0.0348837 0.4421340 0.4072503), wk = 0.0023981 k( 303) = ( 0.0465116 0.4498851 0.4033735), wk = 0.0023981 k( 304) = ( 0.0581395 0.4576362 0.3994966), wk = 0.0023981 k( 305) = ( 0.0697674 0.4653872 0.3956198), wk = 0.0023981 k( 306) = ( 0.0813954 0.4731383 0.3917429), wk = 0.0023981 k( 307) = ( 0.0930233 0.4808893 0.3878661), wk = 0.0023981 k( 308) = ( 0.1046512 0.4886404 0.3839892), wk = 0.0023981 k( 309) = ( 0.1162791 0.4963915 0.3801124), wk = 0.0023981 k( 310) = ( 0.1279070 0.5041425 0.3762355), wk = 0.0023981 k( 311) = ( 0.1395349 0.5118936 0.3723587), wk = 0.0023981 k( 312) = ( 0.1511628 0.5196446 0.3684818), wk = 0.0023981 k( 313) = ( 0.1627907 0.5273957 0.3646050), wk = 0.0023981 k( 314) = ( 0.1744186 0.5351468 0.3607282), wk = 0.0023981 k( 315) = ( 0.1860465 0.5428978 0.3568513), wk = 0.0023981 k( 316) = ( 0.1976744 0.5506489 0.3529745), wk = 0.0023981 k( 317) = ( 0.2093023 0.5583999 0.3490976), wk = 0.0023981 k( 318) = ( 0.2209302 0.5661510 0.3452208), wk = 0.0023981 k( 319) = ( 0.2325581 0.5739021 0.3413439), wk = 0.0023981 k( 320) = ( 0.2441860 0.5816531 0.3374671), wk = 0.0023981 k( 321) = ( 0.2558140 0.5894042 0.3335902), wk = 0.0023981 k( 322) = ( 0.2674419 0.5971553 0.3297134), wk = 0.0023981 k( 323) = ( 0.2790698 0.6049063 0.3258365), wk = 0.0023981 k( 324) = ( 0.2906977 0.6126574 0.3219597), wk = 0.0023981 k( 325) = ( 0.3023256 0.6204084 0.3180828), wk = 0.0023981 k( 326) = ( 0.3139535 0.6281595 0.3142060), wk = 0.0023981 k( 327) = ( 0.3255814 0.6359105 0.3103292), wk = 0.0023981 k( 328) = ( 0.3372093 0.6436616 0.3064523), wk = 0.0023981 k( 329) = ( 0.3488372 0.6514127 0.3025755), wk = 0.0023981 k( 330) = ( 0.3604651 0.6591637 0.2986986), wk = 0.0023981 k( 331) = ( 0.3720930 0.6669148 0.2948218), wk = 0.0023981 k( 332) = ( 0.3837209 0.6746659 0.2909449), wk = 0.0023981 k( 333) = ( 0.3953488 0.6824169 0.2870681), wk = 0.0023981 k( 334) = ( 0.4069767 0.6901680 0.2831912), wk = 0.0023981 k( 335) = ( 0.4186047 0.6979190 0.2793144), wk = 0.0023981 k( 336) = ( 0.4302326 0.7056701 0.2754375), wk = 0.0023981 k( 337) = ( 0.4418605 0.7134212 0.2715607), wk = 0.0023981 k( 338) = ( 0.4534884 0.7211722 0.2676839), wk = 0.0023981 k( 339) = ( 0.4651163 0.7289233 0.2638070), wk = 0.0023981 k( 340) = ( 0.4767442 0.7366743 0.2599302), wk = 0.0023981 k( 341) = ( 0.4883721 0.7444254 0.2560533), wk = 0.0023981 k( 342) = ( 0.5000000 0.7521765 0.2521765), wk = 0.0023981 k( 343) = ( 0.5000000 0.7521765 0.2521765), wk = 0.0023981 k( 344) = ( 0.5000000 0.7442960 0.2442959), wk = 0.0023981 k( 345) = ( 0.5000000 0.7364154 0.2364154), wk = 0.0023981 k( 346) = ( 0.5000000 0.7285349 0.2285349), wk = 0.0023981 k( 347) = ( 0.5000000 0.7206544 0.2206544), wk = 0.0023981 k( 348) = ( 0.5000000 0.7127739 0.2127739), wk = 0.0023981 k( 349) = ( 0.5000000 0.7048934 0.2048934), wk = 0.0023981 k( 350) = ( 0.5000000 0.6970129 0.1970129), wk = 0.0023981 k( 351) = ( 0.5000000 0.6891323 0.1891323), wk = 0.0023981 k( 352) = ( 0.5000000 0.6812518 0.1812518), wk = 0.0023981 k( 353) = ( 0.5000000 0.6733713 0.1733713), wk = 0.0023981 k( 354) = ( 0.5000000 0.6654908 0.1654908), wk = 0.0023981 k( 355) = ( 0.5000000 0.6576103 0.1576103), wk = 0.0023981 k( 356) = ( 0.5000000 0.6497298 0.1497298), wk = 0.0023981 k( 357) = ( 0.5000000 0.6418493 0.1418493), wk = 0.0023981 k( 358) = ( 0.5000000 0.6339687 0.1339687), wk = 0.0023981 k( 359) = ( 0.5000000 0.6260882 0.1260882), wk = 0.0023981 k( 360) = ( 0.5000000 0.6182077 0.1182077), wk = 0.0023981 k( 361) = ( 0.5000000 0.6103272 0.1103272), wk = 0.0023981 k( 362) = ( 0.5000000 0.6024467 0.1024467), wk = 0.0023981 k( 363) = ( 0.5000000 0.5945662 0.0945662), wk = 0.0023981 k( 364) = ( 0.5000000 0.5866857 0.0866857), wk = 0.0023981 k( 365) = ( 0.5000000 0.5788051 0.0788051), wk = 0.0023981 k( 366) = ( 0.5000000 0.5709246 0.0709246), wk = 0.0023981 k( 367) = ( 0.5000000 0.5630441 0.0630441), wk = 0.0023981 k( 368) = ( 0.5000000 0.5551636 0.0551636), wk = 0.0023981 k( 369) = ( 0.5000000 0.5472831 0.0472831), wk = 0.0023981 k( 370) = ( 0.5000000 0.5394026 0.0394026), wk = 0.0023981 k( 371) = ( 0.5000000 0.5315221 0.0315221), wk = 0.0023981 k( 372) = ( 0.5000000 0.5236415 0.0236415), wk = 0.0023981 k( 373) = ( 0.5000000 0.5157610 0.0157610), wk = 0.0023981 k( 374) = ( 0.5000000 0.5078805 0.0078805), wk = 0.0023981 k( 375) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0023981 k( 376) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023981 k( 377) = ( 0.4878049 0.4878049 0.4878049), wk = 0.0023981 k( 378) = ( 0.4756098 0.4756098 0.4756098), wk = 0.0023981 k( 379) = ( 0.4634146 0.4634146 0.4634146), wk = 0.0023981 k( 380) = ( 0.4512195 0.4512195 0.4512195), wk = 0.0023981 k( 381) = ( 0.4390244 0.4390244 0.4390244), wk = 0.0023981 k( 382) = ( 0.4268293 0.4268293 0.4268293), wk = 0.0023981 k( 383) = ( 0.4146341 0.4146341 0.4146341), wk = 0.0023981 k( 384) = ( 0.4024390 0.4024390 0.4024390), wk = 0.0023981 k( 385) = ( 0.3902439 0.3902439 0.3902439), wk = 0.0023981 k( 386) = ( 0.3780488 0.3780488 0.3780488), wk = 0.0023981 k( 387) = ( 0.3658537 0.3658537 0.3658537), wk = 0.0023981 k( 388) = ( 0.3536585 0.3536585 0.3536585), wk = 0.0023981 k( 389) = ( 0.3414634 0.3414634 0.3414634), wk = 0.0023981 k( 390) = ( 0.3292683 0.3292683 0.3292683), wk = 0.0023981 k( 391) = ( 0.3170732 0.3170732 0.3170732), wk = 0.0023981 k( 392) = ( 0.3048781 0.3048781 0.3048780), wk = 0.0023981 k( 393) = ( 0.2926829 0.2926829 0.2926829), wk = 0.0023981 k( 394) = ( 0.2804878 0.2804878 0.2804878), wk = 0.0023981 k( 395) = ( 0.2682927 0.2682927 0.2682927), wk = 0.0023981 k( 396) = ( 0.2560976 0.2560976 0.2560976), wk = 0.0023981 k( 397) = ( 0.2439024 0.2439024 0.2439024), wk = 0.0023981 k( 398) = ( 0.2317073 0.2317073 0.2317073), wk = 0.0023981 k( 399) = ( 0.2195122 0.2195122 0.2195122), wk = 0.0023981 k( 400) = ( 0.2073171 0.2073171 0.2073171), wk = 0.0023981 k( 401) = ( 0.1951219 0.1951219 0.1951219), wk = 0.0023981 k( 402) = ( 0.1829268 0.1829268 0.1829268), wk = 0.0023981 k( 403) = ( 0.1707317 0.1707317 0.1707317), wk = 0.0023981 k( 404) = ( 0.1585366 0.1585366 0.1585366), wk = 0.0023981 k( 405) = ( 0.1463415 0.1463415 0.1463415), wk = 0.0023981 k( 406) = ( 0.1341463 0.1341463 0.1341463), wk = 0.0023981 k( 407) = ( 0.1219512 0.1219512 0.1219512), wk = 0.0023981 k( 408) = ( 0.1097561 0.1097561 0.1097561), wk = 0.0023981 k( 409) = ( 0.0975610 0.0975610 0.0975610), wk = 0.0023981 k( 410) = ( 0.0853658 0.0853658 0.0853658), wk = 0.0023981 k( 411) = ( 0.0731707 0.0731707 0.0731707), wk = 0.0023981 k( 412) = ( 0.0609756 0.0609756 0.0609756), wk = 0.0023981 k( 413) = ( 0.0487805 0.0487805 0.0487805), wk = 0.0023981 k( 414) = ( 0.0365854 0.0365854 0.0365854), wk = 0.0023981 k( 415) = ( 0.0243902 0.0243902 0.0243902), wk = 0.0023981 k( 416) = ( 0.0121951 0.0121951 0.0121951), wk = 0.0023981 k( 417) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023981 Dense grid: 37515 G-vectors FFT dimensions: ( 60, 45, 45) Smooth grid: 25657 G-vectors FFT dimensions: ( 50, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 146, 42) NL pseudopotentials 0.14 Mb ( 73, 124) Each V/rho on FFT grid 0.04 Mb ( 2700) Each G-vector array 0.01 Mb ( 783) G-vector shells 0.01 Mb ( 736) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.37 Mb ( 146, 168) Each subspace H/S matrix 0.43 Mb ( 168, 168) Each matrix 0.16 Mb ( 124, 2, 42) The potential is recalculated from file : ./Al2Cu.save/charge-density.dat Starting wfc are 68 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 42.9 secs Computing kpt #: 2 total cpu time spent up to now is 44.5 secs Computing kpt #: 3 total cpu time spent up to now is 45.9 secs Computing kpt #: 4 total cpu time spent up to now is 47.4 secs Computing kpt #: 5 total cpu time spent up to now is 49.1 secs Computing kpt #: 6 total cpu time spent up to now is 50.7 secs Computing kpt #: 7 total cpu time spent up to now is 52.5 secs Computing kpt #: 8 total cpu time spent up to now is 54.4 secs Computing kpt #: 9 total cpu time spent up to now is 55.9 secs Computing kpt #: 10 total cpu time spent up to now is 57.3 secs Computing kpt #: 11 total cpu time spent up to now is 58.9 secs Computing kpt #: 12 total cpu time spent up to now is 60.8 secs Computing kpt #: 13 total cpu time spent up to now is 62.7 secs Computing kpt #: 14 total cpu time spent up to now is 64.2 secs Computing kpt #: 15 total cpu time spent up to now is 65.5 secs Computing kpt #: 16 total cpu time spent up to now is 66.9 secs Computing kpt #: 17 total cpu time spent up to now is 68.7 secs Computing kpt #: 18 total cpu time spent up to now is 70.6 secs Computing kpt #: 19 total cpu time spent up to now is 72.4 secs Computing kpt #: 20 total cpu time spent up to now is 74.1 secs Computing kpt #: 21 total cpu time spent up to now is 75.4 secs Computing kpt #: 22 total cpu time spent up to now is 76.7 secs Computing kpt #: 23 total cpu time spent up to now is 78.1 secs Computing kpt #: 24 total cpu time spent up to now is 80.1 secs Computing kpt #: 25 total cpu time spent up to now is 82.0 secs Computing kpt #: 26 total cpu time spent up to now is 83.7 secs Computing kpt #: 27 total cpu time spent up to now is 85.1 secs Computing kpt #: 28 total cpu time spent up to now is 86.8 secs Computing kpt #: 29 total cpu time spent up to now is 88.8 secs Computing kpt #: 30 total cpu time spent up to now is 90.6 secs Computing kpt #: 31 total cpu time spent up to now is 92.9 secs Computing kpt #: 32 total cpu time spent up to now is 95.5 secs Computing kpt #: 33 total cpu time spent up to now is 98.1 secs Computing kpt #: 34 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 100.8 secs Computing kpt #: 35 total cpu time spent up to now is 103.3 secs Computing kpt #: 36 total cpu time spent up to now is 105.2 secs Computing kpt #: 37 total cpu time spent up to now is 107.0 secs Computing kpt #: 38 total cpu time spent up to now is 108.9 secs Computing kpt #: 39 total cpu time spent up to now is 110.8 secs Computing kpt #: 40 total cpu time spent up to now is 112.7 secs Computing kpt #: 41 total cpu time spent up to now is 114.8 secs Computing kpt #: 42 total cpu time spent up to now is 117.5 secs Computing kpt #: 43 total cpu time spent up to now is 120.3 secs Computing kpt #: 44 total cpu time spent up to now is 122.6 secs Computing kpt #: 45 total cpu time spent up to now is 124.6 secs Computing kpt #: 46 total cpu time spent up to now is 126.3 secs Computing kpt #: 47 total cpu time spent up to now is 128.2 secs Computing kpt #: 48 total cpu time spent up to now is 129.9 secs Computing kpt #: 49 total cpu time spent up to now is 131.2 secs Computing kpt #: 50 total cpu time spent up to now is 132.6 secs Computing kpt #: 51 total cpu time spent up to now is 133.8 secs Computing kpt #: 52 total cpu time spent up to now is 135.2 secs Computing kpt #: 53 total cpu time spent up to now is 136.5 secs Computing kpt #: 54 total cpu time spent up to now is 137.6 secs Computing kpt #: 55 total cpu time spent up to now is 139.0 secs Computing kpt #: 56 total cpu time spent up to now is 140.2 secs Computing kpt #: 57 total cpu time spent up to now is 141.5 secs Computing kpt #: 58 total cpu time spent up to now is 143.1 secs Computing kpt #: 59 total cpu time spent up to now is 144.2 secs Computing kpt #: 60 total cpu time spent up to now is 145.8 secs Computing kpt #: 61 total cpu time spent up to now is 147.2 secs Computing kpt #: 62 total cpu time spent up to now is 148.5 secs Computing kpt #: 63 total cpu time spent up to now is 149.8 secs Computing kpt #: 64 total cpu time spent up to now is 151.3 secs Computing kpt #: 65 total cpu time spent up to now is 152.6 secs Computing kpt #: 66 total cpu time spent up to now is 153.9 secs Computing kpt #: 67 total cpu time spent up to now is 155.1 secs Computing kpt #: 68 total cpu time spent up to now is 156.4 secs Computing kpt #: 69 total cpu time spent up to now is 157.6 secs Computing kpt #: 70 total cpu time spent up to now is 158.9 secs Computing kpt #: 71 total cpu time spent up to now is 160.2 secs Computing kpt #: 72 total cpu time spent up to now is 161.7 secs Computing kpt #: 73 total cpu time spent up to now is 162.9 secs Computing kpt #: 74 total cpu time spent up to now is 164.1 secs Computing kpt #: 75 total cpu time spent up to now is 165.5 secs Computing kpt #: 76 total cpu time spent up to now is 166.9 secs Computing kpt #: 77 total cpu time spent up to now is 167.9 secs Computing kpt #: 78 total cpu time spent up to now is 169.0 secs Computing kpt #: 79 total cpu time spent up to now is 170.1 secs Computing kpt #: 80 total cpu time spent up to now is 171.5 secs Computing kpt #: 81 total cpu time spent up to now is 172.7 secs Computing kpt #: 82 total cpu time spent up to now is 174.5 secs Computing kpt #: 83 total cpu time spent up to now is 175.8 secs Computing kpt #: 84 total cpu time spent up to now is 177.1 secs Computing kpt #: 85 total cpu time spent up to now is 178.4 secs Computing kpt #: 86 total cpu time spent up to now is 179.7 secs Computing kpt #: 87 total cpu time spent up to now is 181.1 secs Computing kpt #: 88 total cpu time spent up to now is 182.7 secs Computing kpt #: 89 total cpu time spent up to now is 183.9 secs Computing kpt #: 90 total cpu time spent up to now is 185.3 secs Computing kpt #: 91 total cpu time spent up to now is 186.8 secs Computing kpt #: 92 total cpu time spent up to now is 188.1 secs Computing kpt #: 93 total cpu time spent up to now is 189.4 secs Computing kpt #: 94 total cpu time spent up to now is 190.8 secs Computing kpt #: 95 total cpu time spent up to now is 192.8 secs Computing kpt #: 96 total cpu time spent up to now is 194.3 secs Computing kpt #: 97 total cpu time spent up to now is 195.9 secs Computing kpt #: 98 total cpu time spent up to now is 197.1 secs Computing kpt #: 99 total cpu time spent up to now is 198.9 secs Computing kpt #: 100 total cpu time spent up to now is 200.1 secs Computing kpt #: 101 total cpu time spent up to now is 201.3 secs Computing kpt #: 102 total cpu time spent up to now is 202.5 secs Computing kpt #: 103 total cpu time spent up to now is 203.8 secs Computing kpt #: 104 total cpu time spent up to now is 205.1 secs Computing kpt #: 105 total cpu time spent up to now is 206.3 secs Computing kpt #: 106 total cpu time spent up to now is 207.6 secs Computing kpt #: 107 total cpu time spent up to now is 209.1 secs Computing kpt #: 108 total cpu time spent up to now is 210.6 secs Computing kpt #: 109 total cpu time spent up to now is 212.2 secs Computing kpt #: 110 total cpu time spent up to now is 213.7 secs Computing kpt #: 111 total cpu time spent up to now is 215.5 secs Computing kpt #: 112 total cpu time spent up to now is 217.2 secs Computing kpt #: 113 total cpu time spent up to now is 219.0 secs Computing kpt #: 114 total cpu time spent up to now is 221.6 secs Computing kpt #: 115 total cpu time spent up to now is 223.5 secs Computing kpt #: 116 total cpu time spent up to now is 225.5 secs Computing kpt #: 117 total cpu time spent up to now is 228.1 secs Computing kpt #: 118 total cpu time spent up to now is 230.4 secs Computing kpt #: 119 total cpu time spent up to now is 232.2 secs Computing kpt #: 120 total cpu time spent up to now is 234.3 secs Computing kpt #: 121 total cpu time spent up to now is 236.6 secs Computing kpt #: 122 total cpu time spent up to now is 239.2 secs Computing kpt #: 123 total cpu time spent up to now is 241.6 secs Computing kpt #: 124 total cpu time spent up to now is 243.7 secs Computing kpt #: 125 total cpu time spent up to now is 245.6 secs Computing kpt #: 126 total cpu time spent up to now is 247.8 secs Computing kpt #: 127 total cpu time spent up to now is 249.5 secs Computing kpt #: 128 total cpu time spent up to now is 251.0 secs Computing kpt #: 129 total cpu time spent up to now is 252.4 secs Computing kpt #: 130 total cpu time spent up to now is 253.8 secs Computing kpt #: 131 total cpu time spent up to now is 255.6 secs Computing kpt #: 132 total cpu time spent up to now is 257.9 secs Computing kpt #: 133 total cpu time spent up to now is 259.2 secs Computing kpt #: 134 total cpu time spent up to now is 260.5 secs Computing kpt #: 135 total cpu time spent up to now is 261.9 secs Computing kpt #: 136 total cpu time spent up to now is 263.6 secs Computing kpt #: 137 total cpu time spent up to now is 264.9 secs Computing kpt #: 138 total cpu time spent up to now is 266.5 secs Computing kpt #: 139 total cpu time spent up to now is 267.9 secs Computing kpt #: 140 total cpu time spent up to now is 269.5 secs Computing kpt #: 141 total cpu time spent up to now is 270.9 secs Computing kpt #: 142 total cpu time spent up to now is 272.2 secs Computing kpt #: 143 total cpu time spent up to now is 273.5 secs Computing kpt #: 144 total cpu time spent up to now is 275.0 secs Computing kpt #: 145 total cpu time spent up to now is 276.5 secs Computing kpt #: 146 total cpu time spent up to now is 278.4 secs Computing kpt #: 147 total cpu time spent up to now is 280.1 secs Computing kpt #: 148 total cpu time spent up to now is 282.2 secs Computing kpt #: 149 total cpu time spent up to now is 283.8 secs Computing kpt #: 150 total cpu time spent up to now is 285.3 secs Computing kpt #: 151 total cpu time spent up to now is 287.4 secs Computing kpt #: 152 total cpu time spent up to now is 288.9 secs Computing kpt #: 153 total cpu time spent up to now is 290.3 secs Computing kpt #: 154 total cpu time spent up to now is 291.7 secs Computing kpt #: 155 total cpu time spent up to now is 293.2 secs Computing kpt #: 156 total cpu time spent up to now is 294.9 secs Computing kpt #: 157 total cpu time spent up to now is 296.4 secs Computing kpt #: 158 total cpu time spent up to now is 297.8 secs Computing kpt #: 159 total cpu time spent up to now is 299.1 secs Computing kpt #: 160 total cpu time spent up to now is 300.4 secs Computing kpt #: 161 total cpu time spent up to now is 301.8 secs Computing kpt #: 162 total cpu time spent up to now is 303.1 secs Computing kpt #: 163 total cpu time spent up to now is 304.4 secs Computing kpt #: 164 total cpu time spent up to now is 306.1 secs Computing kpt #: 165 total cpu time spent up to now is 307.7 secs Computing kpt #: 166 total cpu time spent up to now is 309.0 secs Computing kpt #: 167 total cpu time spent up to now is 310.3 secs Computing kpt #: 168 total cpu time spent up to now is 311.7 secs Computing kpt #: 169 total cpu time spent up to now is 313.5 secs Computing kpt #: 170 total cpu time spent up to now is 315.1 secs Computing kpt #: 171 total cpu time spent up to now is 316.4 secs Computing kpt #: 172 total cpu time spent up to now is 317.7 secs Computing kpt #: 173 total cpu time spent up to now is 318.9 secs Computing kpt #: 174 total cpu time spent up to now is 320.5 secs Computing kpt #: 175 total cpu time spent up to now is 321.9 secs Computing kpt #: 176 total cpu time spent up to now is 323.3 secs Computing kpt #: 177 total cpu time spent up to now is 324.6 secs Computing kpt #: 178 total cpu time spent up to now is 326.2 secs Computing kpt #: 179 total cpu time spent up to now is 328.3 secs Computing kpt #: 180 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 331.2 secs Computing kpt #: 181 total cpu time spent up to now is 333.9 secs Computing kpt #: 182 total cpu time spent up to now is 336.4 secs Computing kpt #: 183 total cpu time spent up to now is 339.2 secs Computing kpt #: 184 total cpu time spent up to now is 341.4 secs Computing kpt #: 185 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 344.1 secs Computing kpt #: 186 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 346.8 secs Computing kpt #: 187 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 349.5 secs Computing kpt #: 188 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 352.3 secs Computing kpt #: 189 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 355.0 secs Computing kpt #: 190 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 357.7 secs Computing kpt #: 191 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 360.5 secs Computing kpt #: 192 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 363.1 secs Computing kpt #: 193 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 365.8 secs Computing kpt #: 194 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 368.9 secs Computing kpt #: 195 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 371.6 secs Computing kpt #: 196 total cpu time spent up to now is 373.9 secs Computing kpt #: 197 total cpu time spent up to now is 375.3 secs Computing kpt #: 198 total cpu time spent up to now is 376.5 secs Computing kpt #: 199 total cpu time spent up to now is 377.7 secs Computing kpt #: 200 total cpu time spent up to now is 378.9 secs Computing kpt #: 201 total cpu time spent up to now is 380.0 secs Computing kpt #: 202 total cpu time spent up to now is 381.1 secs Computing kpt #: 203 total cpu time spent up to now is 383.6 secs Computing kpt #: 204 total cpu time spent up to now is 385.1 secs Computing kpt #: 205 total cpu time spent up to now is 386.1 secs Computing kpt #: 206 total cpu time spent up to now is 387.2 secs Computing kpt #: 207 total cpu time spent up to now is 388.2 secs Computing kpt #: 208 total cpu time spent up to now is 389.2 secs Computing kpt #: 209 total cpu time spent up to now is 390.3 secs Computing kpt #: 210 total cpu time spent up to now is 391.3 secs Computing kpt #: 211 total cpu time spent up to now is 392.4 secs Computing kpt #: 212 total cpu time spent up to now is 393.9 secs Computing kpt #: 213 total cpu time spent up to now is 395.4 secs Computing kpt #: 214 total cpu time spent up to now is 396.7 secs Computing kpt #: 215 total cpu time spent up to now is 398.0 secs Computing kpt #: 216 total cpu time spent up to now is 399.1 secs Computing kpt #: 217 total cpu time spent up to now is 400.2 secs Computing kpt #: 218 total cpu time spent up to now is 401.3 secs Computing kpt #: 219 total cpu time spent up to now is 402.4 secs Computing kpt #: 220 total cpu time spent up to now is 403.5 secs Computing kpt #: 221 total cpu time spent up to now is 404.7 secs Computing kpt #: 222 total cpu time spent up to now is 406.2 secs Computing kpt #: 223 total cpu time spent up to now is 407.5 secs Computing kpt #: 224 total cpu time spent up to now is 408.6 secs Computing kpt #: 225 total cpu time spent up to now is 409.8 secs Computing kpt #: 226 total cpu time spent up to now is 411.0 secs Computing kpt #: 227 total cpu time spent up to now is 412.7 secs Computing kpt #: 228 total cpu time spent up to now is 414.0 secs Computing kpt #: 229 total cpu time spent up to now is 415.3 secs Computing kpt #: 230 total cpu time spent up to now is 416.7 secs Computing kpt #: 231 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 419.7 secs Computing kpt #: 232 total cpu time spent up to now is 422.1 secs Computing kpt #: 233 total cpu time spent up to now is 424.2 secs Computing kpt #: 234 total cpu time spent up to now is 425.8 secs Computing kpt #: 235 total cpu time spent up to now is 427.6 secs Computing kpt #: 236 total cpu time spent up to now is 428.9 secs Computing kpt #: 237 total cpu time spent up to now is 430.2 secs Computing kpt #: 238 total cpu time spent up to now is 431.6 secs Computing kpt #: 239 total cpu time spent up to now is 432.9 secs Computing kpt #: 240 total cpu time spent up to now is 434.4 secs Computing kpt #: 241 total cpu time spent up to now is 436.2 secs Computing kpt #: 242 total cpu time spent up to now is 437.5 secs Computing kpt #: 243 total cpu time spent up to now is 438.9 secs Computing kpt #: 244 total cpu time spent up to now is 440.8 secs Computing kpt #: 245 total cpu time spent up to now is 442.7 secs Computing kpt #: 246 total cpu time spent up to now is 444.2 secs Computing kpt #: 247 total cpu time spent up to now is 445.5 secs Computing kpt #: 248 total cpu time spent up to now is 446.8 secs Computing kpt #: 249 total cpu time spent up to now is 448.2 secs Computing kpt #: 250 total cpu time spent up to now is 449.6 secs Computing kpt #: 251 total cpu time spent up to now is 450.9 secs Computing kpt #: 252 total cpu time spent up to now is 452.4 secs Computing kpt #: 253 total cpu time spent up to now is 453.8 secs Computing kpt #: 254 total cpu time spent up to now is 455.2 secs Computing kpt #: 255 total cpu time spent up to now is 456.6 secs Computing kpt #: 256 total cpu time spent up to now is 458.0 secs Computing kpt #: 257 total cpu time spent up to now is 459.8 secs Computing kpt #: 258 total cpu time spent up to now is 461.2 secs Computing kpt #: 259 total cpu time spent up to now is 462.5 secs Computing kpt #: 260 total cpu time spent up to now is 463.8 secs Computing kpt #: 261 total cpu time spent up to now is 465.2 secs Computing kpt #: 262 total cpu time spent up to now is 466.4 secs Computing kpt #: 263 total cpu time spent up to now is 467.6 secs Computing kpt #: 264 total cpu time spent up to now is 468.7 secs Computing kpt #: 265 total cpu time spent up to now is 469.8 secs Computing kpt #: 266 total cpu time spent up to now is 471.1 secs Computing kpt #: 267 total cpu time spent up to now is 472.3 secs Computing kpt #: 268 total cpu time spent up to now is 473.6 secs Computing kpt #: 269 total cpu time spent up to now is 474.6 secs Computing kpt #: 270 total cpu time spent up to now is 475.7 secs Computing kpt #: 271 total cpu time spent up to now is 476.8 secs Computing kpt #: 272 total cpu time spent up to now is 478.0 secs Computing kpt #: 273 total cpu time spent up to now is 479.2 secs Computing kpt #: 274 total cpu time spent up to now is 480.3 secs Computing kpt #: 275 total cpu time spent up to now is 481.5 secs Computing kpt #: 276 total cpu time spent up to now is 482.6 secs Computing kpt #: 277 total cpu time spent up to now is 484.0 secs Computing kpt #: 278 total cpu time spent up to now is 485.2 secs Computing kpt #: 279 total cpu time spent up to now is 486.8 secs Computing kpt #: 280 total cpu time spent up to now is 488.1 secs Computing kpt #: 281 total cpu time spent up to now is 489.6 secs Computing kpt #: 282 total cpu time spent up to now is 491.2 secs Computing kpt #: 283 total cpu time spent up to now is 493.0 secs Computing kpt #: 284 total cpu time spent up to now is 495.3 secs Computing kpt #: 285 total cpu time spent up to now is 497.4 secs Computing kpt #: 286 total cpu time spent up to now is 499.1 secs Computing kpt #: 287 total cpu time spent up to now is 500.2 secs Computing kpt #: 288 total cpu time spent up to now is 501.2 secs Computing kpt #: 289 total cpu time spent up to now is 502.3 secs Computing kpt #: 290 total cpu time spent up to now is 503.3 secs Computing kpt #: 291 total cpu time spent up to now is 504.3 secs Computing kpt #: 292 total cpu time spent up to now is 505.2 secs Computing kpt #: 293 total cpu time spent up to now is 506.3 secs Computing kpt #: 294 total cpu time spent up to now is 507.4 secs Computing kpt #: 295 total cpu time spent up to now is 508.4 secs Computing kpt #: 296 total cpu time spent up to now is 510.1 secs Computing kpt #: 297 total cpu time spent up to now is 511.5 secs Computing kpt #: 298 total cpu time spent up to now is 512.8 secs Computing kpt #: 299 total cpu time spent up to now is 513.8 secs Computing kpt #: 300 total cpu time spent up to now is 514.9 secs Computing kpt #: 301 total cpu time spent up to now is 516.0 secs Computing kpt #: 302 total cpu time spent up to now is 517.1 secs Computing kpt #: 303 total cpu time spent up to now is 518.2 secs Computing kpt #: 304 total cpu time spent up to now is 519.6 secs Computing kpt #: 305 total cpu time spent up to now is 521.4 secs Computing kpt #: 306 total cpu time spent up to now is 522.4 secs Computing kpt #: 307 total cpu time spent up to now is 523.5 secs Computing kpt #: 308 total cpu time spent up to now is 524.5 secs Computing kpt #: 309 total cpu time spent up to now is 525.6 secs Computing kpt #: 310 total cpu time spent up to now is 526.6 secs Computing kpt #: 311 total cpu time spent up to now is 527.7 secs Computing kpt #: 312 total cpu time spent up to now is 528.8 secs Computing kpt #: 313 total cpu time spent up to now is 530.0 secs Computing kpt #: 314 total cpu time spent up to now is 531.3 secs Computing kpt #: 315 total cpu time spent up to now is 532.4 secs Computing kpt #: 316 total cpu time spent up to now is 533.5 secs Computing kpt #: 317 total cpu time spent up to now is 534.8 secs Computing kpt #: 318 total cpu time spent up to now is 536.1 secs Computing kpt #: 319 total cpu time spent up to now is 537.9 secs Computing kpt #: 320 total cpu time spent up to now is 539.2 secs Computing kpt #: 321 total cpu time spent up to now is 540.7 secs Computing kpt #: 322 total cpu time spent up to now is 542.3 secs Computing kpt #: 323 total cpu time spent up to now is 543.7 secs Computing kpt #: 324 total cpu time spent up to now is 545.0 secs Computing kpt #: 325 total cpu time spent up to now is 547.2 secs Computing kpt #: 326 total cpu time spent up to now is 548.7 secs Computing kpt #: 327 total cpu time spent up to now is 550.6 secs Computing kpt #: 328 total cpu time spent up to now is 552.1 secs Computing kpt #: 329 total cpu time spent up to now is 553.5 secs Computing kpt #: 330 total cpu time spent up to now is 555.0 secs Computing kpt #: 331 total cpu time spent up to now is 556.5 secs Computing kpt #: 332 total cpu time spent up to now is 558.1 secs Computing kpt #: 333 total cpu time spent up to now is 559.5 secs Computing kpt #: 334 total cpu time spent up to now is 561.0 secs Computing kpt #: 335 total cpu time spent up to now is 562.3 secs Computing kpt #: 336 total cpu time spent up to now is 563.6 secs Computing kpt #: 337 total cpu time spent up to now is 564.9 secs Computing kpt #: 338 total cpu time spent up to now is 566.2 secs Computing kpt #: 339 total cpu time spent up to now is 567.8 secs Computing kpt #: 340 total cpu time spent up to now is 569.4 secs Computing kpt #: 341 total cpu time spent up to now is 570.8 secs Computing kpt #: 342 total cpu time spent up to now is 572.1 secs Computing kpt #: 343 total cpu time spent up to now is 574.2 secs Computing kpt #: 344 total cpu time spent up to now is 575.6 secs Computing kpt #: 345 total cpu time spent up to now is 576.9 secs Computing kpt #: 346 total cpu time spent up to now is 578.2 secs Computing kpt #: 347 total cpu time spent up to now is 580.0 secs Computing kpt #: 348 total cpu time spent up to now is 581.3 secs Computing kpt #: 349 total cpu time spent up to now is 582.6 secs Computing kpt #: 350 total cpu time spent up to now is 583.9 secs Computing kpt #: 351 total cpu time spent up to now is 585.5 secs Computing kpt #: 352 total cpu time spent up to now is 587.3 secs Computing kpt #: 353 total cpu time spent up to now is 589.0 secs Computing kpt #: 354 total cpu time spent up to now is 591.3 secs Computing kpt #: 355 total cpu time spent up to now is 592.6 secs Computing kpt #: 356 total cpu time spent up to now is 593.7 secs Computing kpt #: 357 total cpu time spent up to now is 594.7 secs Computing kpt #: 358 total cpu time spent up to now is 595.8 secs Computing kpt #: 359 total cpu time spent up to now is 596.9 secs Computing kpt #: 360 total cpu time spent up to now is 597.9 secs Computing kpt #: 361 total cpu time spent up to now is 599.1 secs Computing kpt #: 362 total cpu time spent up to now is 601.0 secs Computing kpt #: 363 total cpu time spent up to now is 602.3 secs Computing kpt #: 364 total cpu time spent up to now is 603.4 secs Computing kpt #: 365 total cpu time spent up to now is 604.6 secs Computing kpt #: 366 total cpu time spent up to now is 605.8 secs Computing kpt #: 367 total cpu time spent up to now is 607.3 secs Computing kpt #: 368 total cpu time spent up to now is 609.6 secs Computing kpt #: 369 total cpu time spent up to now is 611.1 secs Computing kpt #: 370 total cpu time spent up to now is 612.6 secs Computing kpt #: 371 total cpu time spent up to now is 614.3 secs Computing kpt #: 372 total cpu time spent up to now is 616.3 secs Computing kpt #: 373 total cpu time spent up to now is 618.2 secs Computing kpt #: 374 total cpu time spent up to now is 620.0 secs Computing kpt #: 375 total cpu time spent up to now is 622.0 secs Computing kpt #: 376 total cpu time spent up to now is 623.7 secs Computing kpt #: 377 total cpu time spent up to now is 625.0 secs Computing kpt #: 378 total cpu time spent up to now is 626.4 secs Computing kpt #: 379 total cpu time spent up to now is 628.1 secs Computing kpt #: 380 total cpu time spent up to now is 629.9 secs Computing kpt #: 381 total cpu time spent up to now is 631.0 secs Computing kpt #: 382 total cpu time spent up to now is 632.1 secs Computing kpt #: 383 total cpu time spent up to now is 633.2 secs Computing kpt #: 384 total cpu time spent up to now is 634.3 secs Computing kpt #: 385 total cpu time spent up to now is 635.9 secs Computing kpt #: 386 total cpu time spent up to now is 637.0 secs Computing kpt #: 387 total cpu time spent up to now is 638.1 secs Computing kpt #: 388 total cpu time spent up to now is 639.2 secs Computing kpt #: 389 total cpu time spent up to now is 640.3 secs Computing kpt #: 390 total cpu time spent up to now is 641.5 secs Computing kpt #: 391 total cpu time spent up to now is 642.8 secs Computing kpt #: 392 total cpu time spent up to now is 644.0 secs Computing kpt #: 393 total cpu time spent up to now is 645.1 secs Computing kpt #: 394 total cpu time spent up to now is 646.3 secs Computing kpt #: 395 total cpu time spent up to now is 647.5 secs Computing kpt #: 396 total cpu time spent up to now is 648.8 secs Computing kpt #: 397 total cpu time spent up to now is 650.1 secs Computing kpt #: 398 total cpu time spent up to now is 651.5 secs Computing kpt #: 399 total cpu time spent up to now is 652.7 secs Computing kpt #: 400 total cpu time spent up to now is 654.2 secs Computing kpt #: 401 total cpu time spent up to now is 655.6 secs Computing kpt #: 402 total cpu time spent up to now is 657.6 secs Computing kpt #: 403 total cpu time spent up to now is 659.0 secs Computing kpt #: 404 total cpu time spent up to now is 660.6 secs Computing kpt #: 405 total cpu time spent up to now is 662.1 secs Computing kpt #: 406 total cpu time spent up to now is 663.6 secs Computing kpt #: 407 total cpu time spent up to now is 665.0 secs Computing kpt #: 408 total cpu time spent up to now is 666.3 secs Computing kpt #: 409 total cpu time spent up to now is 667.7 secs Computing kpt #: 410 total cpu time spent up to now is 669.4 secs Computing kpt #: 411 total cpu time spent up to now is 670.8 secs Computing kpt #: 412 total cpu time spent up to now is 672.2 secs Computing kpt #: 413 total cpu time spent up to now is 674.1 secs Computing kpt #: 414 total cpu time spent up to now is 675.5 secs Computing kpt #: 415 total cpu time spent up to now is 676.9 secs Computing kpt #: 416 total cpu time spent up to now is 678.3 secs Computing kpt #: 417 total cpu time spent up to now is 679.9 secs ethr = 2.94E-11, avg # of iterations = 41.1 total cpu time spent up to now is 680.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3179 PWs) bands (ev): -1.5884 -1.5884 3.7656 3.7656 3.9326 3.9326 4.0158 4.0158 4.1003 4.1003 4.9583 4.9583 5.0427 5.0427 5.3733 5.3733 5.6178 5.6178 5.7915 5.7915 5.9103 5.9103 6.1696 6.1696 6.3474 6.3474 7.4626 7.4626 7.5614 7.5614 7.7136 7.7136 7.7411 7.7411 8.3633 8.3633 8.8203 8.8203 9.5944 9.5944 10.3501 10.3501 k = 0.0132-0.0103 0.0085 ( 3171 PWs) bands (ev): -1.5869 -1.5869 3.7645 3.7645 3.9329 3.9329 4.0158 4.0158 4.0995 4.0995 4.9574 4.9574 5.0429 5.0429 5.3730 5.3730 5.6160 5.6160 5.7914 5.7914 5.9102 5.9102 6.1715 6.1715 6.3290 6.3290 7.4590 7.4590 7.5744 7.5744 7.7130 7.7130 7.7387 7.7387 8.3701 8.3701 8.8214 8.8214 9.6016 9.6016 10.3552 10.3552 k = 0.0263-0.0206 0.0169 ( 3175 PWs) bands (ev): -1.5826 -1.5826 3.7611 3.7611 3.9335 3.9335 4.0155 4.0155 4.0972 4.0972 4.9546 4.9546 5.0433 5.0433 5.3713 5.3713 5.6105 5.6105 5.7910 5.7910 5.9100 5.9100 6.1771 6.1771 6.2776 6.2776 7.4484 7.4484 7.6097 7.6097 7.7065 7.7065 7.7367 7.7367 8.3903 8.3903 8.8260 8.8260 9.6228 9.6228 10.3703 10.3703 k = 0.0395-0.0309 0.0254 ( 3177 PWs) bands (ev): -1.5754 -1.5754 3.7551 3.7551 3.9343 3.9343 4.0152 4.0152 4.0933 4.0933 4.9501 4.9501 5.0441 5.0441 5.3686 5.3686 5.6018 5.6018 5.7903 5.7903 5.9095 5.9095 6.1790 6.1790 6.2085 6.2085 7.4309 7.4309 7.6577 7.6577 7.6879 7.6879 7.7420 7.7420 8.4217 8.4217 8.8374 8.8374 9.6575 9.6575 10.3951 10.3951 k = 0.0526-0.0412 0.0339 ( 3177 PWs) bands (ev): -1.5653 -1.5653 3.7460 3.7460 3.9353 3.9353 4.0149 4.0149 4.0882 4.0882 4.9439 4.9439 5.0451 5.0451 5.3647 5.3647 5.5901 5.5901 5.7889 5.7889 5.9087 5.9087 6.1024 6.1024 6.2059 6.2059 7.4069 7.4069 7.6578 7.6578 7.7103 7.7103 7.7532 7.7532 8.4594 8.4594 8.8624 8.8624 9.7048 9.7048 10.4288 10.4288 k = 0.0658-0.0515 0.0423 ( 3183 PWs) bands (ev): -1.5523 -1.5523 3.7330 3.7330 3.9362 3.9362 4.0149 4.0149 4.0821 4.0821 4.9361 4.9361 5.0464 5.0464 5.3591 5.3591 5.5762 5.5762 5.7859 5.7859 5.9064 5.9064 6.0029 6.0029 6.2231 6.2231 7.3768 7.3768 7.6213 7.6213 7.7574 7.7574 7.7691 7.7691 8.4941 8.4941 8.9106 8.9106 9.7635 9.7635 10.4707 10.4707 k = 0.0789-0.0618 0.0508 ( 3179 PWs) bands (ev): -1.5365 -1.5365 3.7152 3.7152 3.9370 3.9370 4.0154 4.0154 4.0755 4.0755 4.9271 4.9271 5.0478 5.0478 5.3516 5.3516 5.5608 5.5608 5.7773 5.7773 5.8844 5.8844 5.9240 5.9240 6.2447 6.2447 7.3412 7.3412 7.5788 7.5788 7.7848 7.7848 7.8010 7.8010 8.5166 8.5166 8.9900 8.9900 9.8324 9.8324 10.5194 10.5194 k = 0.0921-0.0721 0.0592 ( 3195 PWs) bands (ev): -1.5178 -1.5178 3.6915 3.6915 3.9372 3.9372 4.0167 4.0167 4.0688 4.0688 4.9164 4.9164 5.0495 5.0495 5.3418 5.3418 5.5447 5.5447 5.7383 5.7383 5.8242 5.8242 5.9131 5.9131 6.2700 6.2700 7.3008 7.3008 7.5317 7.5317 7.8053 7.8053 7.8345 7.8345 8.5242 8.5242 9.1007 9.1007 9.9105 9.9105 10.5736 10.5736 k = 0.1053-0.0824 0.0677 ( 3189 PWs) bands (ev): -1.4962 -1.4962 3.6607 3.6607 3.9366 3.9366 4.0190 4.0190 4.0627 4.0627 4.9048 4.9048 5.0512 5.0512 5.3295 5.3295 5.5289 5.5289 5.6514 5.6514 5.8060 5.8060 5.9114 5.9114 6.2986 6.2986 7.2563 7.2563 7.4812 7.4812 7.8274 7.8274 7.8619 7.8619 8.5198 8.5198 9.2366 9.2366 9.9967 9.9967 10.6318 10.6318 k = 0.1184-0.0927 0.0762 ( 3213 PWs) bands (ev): -1.4717 -1.4717 3.6215 3.6215 3.9350 3.9350 4.0225 4.0225 4.0575 4.0575 4.8920 4.8920 5.0527 5.0527 5.3139 5.3139 5.5141 5.5141 5.5555 5.5555 5.8010 5.8010 5.9106 5.9106 6.3304 6.3304 7.2082 7.2082 7.4280 7.4280 7.8507 7.8507 7.8841 7.8841 8.5074 8.5074 9.3908 9.3908 10.0902 10.0902 10.6935 10.6935 k = 0.1316-0.1030 0.0846 ( 3223 PWs) bands (ev): -1.4444 -1.4444 3.5731 3.5731 3.9323 3.9323 4.0275 4.0275 4.0535 4.0535 4.8785 4.8785 5.0540 5.0540 5.2954 5.2954 5.4637 5.4637 5.5011 5.5011 5.7988 5.7988 5.9101 5.9101 6.3651 6.3651 7.1573 7.1573 7.3730 7.3730 7.8746 7.8746 7.9026 7.9026 8.4899 8.4899 9.5577 9.5577 10.1901 10.1901 10.7593 10.7593 k = 0.1447-0.1133 0.0931 ( 3231 PWs) bands (ev): -1.4143 -1.4143 3.5150 3.5150 3.9286 3.9286 4.0339 4.0339 4.0513 4.0513 4.8642 4.8642 5.0549 5.0549 5.2743 5.2743 5.3793 5.3793 5.4901 5.4901 5.7975 5.7975 5.9096 5.9096 6.4024 6.4024 7.1040 7.1040 7.3169 7.3169 7.8986 7.8986 7.9186 7.9186 8.4695 8.4695 9.7329 9.7329 10.2959 10.2959 10.8298 10.8298 k = 0.1579-0.1236 0.1016 ( 3231 PWs) bands (ev): -1.3813 -1.3813 3.4469 3.4469 3.9240 3.9240 4.0416 4.0416 4.0508 4.0508 4.8493 4.8493 5.0549 5.0549 5.2516 5.2516 5.3035 5.3035 5.4810 5.4810 5.7967 5.7967 5.9093 5.9093 6.4422 6.4422 7.0491 7.0491 7.2602 7.2602 7.9212 7.9212 7.9341 7.9341 8.4473 8.4473 9.9127 9.9127 10.4070 10.4070 10.9058 10.9058 k = 0.1711-0.1339 0.1100 ( 3223 PWs) bands (ev): -1.3454 -1.3454 3.3691 3.3691 3.9185 3.9185 4.0506 4.0506 4.0519 4.0519 4.8340 4.8340 5.0532 5.0532 5.2283 5.2283 5.2369 5.2369 5.4738 5.4738 5.7961 5.7961 5.9090 5.9090 6.4843 6.4843 6.9929 6.9929 7.2033 7.2033 7.9385 7.9385 7.9531 7.9531 8.4243 8.4243 10.0939 10.0939 10.5229 10.5229 10.9873 10.9873 k = 0.1842-0.1442 0.1185 ( 3215 PWs) bands (ev): -1.3067 -1.3067 3.2823 3.2823 3.9123 3.9123 4.0542 4.0542 4.0609 4.0609 4.8184 4.8184 5.0490 5.0490 5.1794 5.1794 5.2064 5.2064 5.4679 5.4679 5.7957 5.7957 5.9088 5.9088 6.5283 6.5283 6.9361 6.9361 7.1467 7.1467 7.9507 7.9507 7.9756 7.9756 8.4012 8.4012 10.2728 10.2728 10.6433 10.6433 11.0746 11.0746 k = 0.1974-0.1545 0.1269 ( 3219 PWs) bands (ev): -1.2653 -1.2653 3.1872 3.1872 3.9054 3.9054 4.0579 4.0579 4.0719 4.0719 4.8026 4.8026 5.0406 5.0406 5.1304 5.1304 5.1874 5.1874 5.4632 5.4632 5.7953 5.7953 5.9086 5.9086 6.5737 6.5737 6.8794 6.8794 7.0906 7.0906 7.9609 7.9609 7.9983 7.9983 8.3784 8.3784 10.4449 10.4449 10.7679 10.7679 11.1675 11.1675 k = 0.2105-0.1648 0.1354 ( 3213 PWs) bands (ev): -1.2210 -1.2210 3.0850 3.0850 3.8982 3.8982 4.0626 4.0626 4.0839 4.0839 4.7870 4.7870 5.0270 5.0270 5.0894 5.0894 5.1732 5.1732 5.4595 5.4595 5.7950 5.7950 5.9084 5.9084 6.6196 6.6196 6.8239 6.8239 7.0353 7.0353 7.9702 7.9702 8.0205 8.0205 8.3562 8.3562 10.6042 10.6042 10.8963 10.8963 11.2661 11.2661 k = 0.2237-0.1750 0.1439 ( 3213 PWs) bands (ev): -1.1739 -1.1739 2.9767 2.9767 3.8905 3.8905 4.0680 4.0680 4.0967 4.0967 4.7717 4.7717 5.0081 5.0081 5.0554 5.0554 5.1643 5.1643 5.4566 5.4566 5.7946 5.7946 5.9083 5.9083 6.6616 6.6616 6.7741 6.7741 6.9811 6.9811 7.9787 7.9787 8.0417 8.0417 8.3351 8.3351 10.7432 10.7432 11.0283 11.0283 11.3700 11.3700 k = 0.2368-0.1853 0.1523 ( 3201 PWs) bands (ev): -1.1240 -1.1240 2.8635 2.8635 3.8827 3.8827 4.0741 4.0741 4.1102 4.1102 4.7569 4.7569 4.9849 4.9849 5.0275 5.0275 5.1602 5.1602 5.4543 5.4543 5.7944 5.7944 5.9081 5.9081 6.6726 6.6726 6.7573 6.7573 6.9281 6.9281 7.9866 7.9866 8.0618 8.0618 8.3153 8.3153 10.8537 10.8537 11.1638 11.1638 11.4792 11.4792 k = 0.2500-0.1956 0.1608 ( 3197 PWs) bands (ev): -1.0714 -1.0714 2.7464 2.7464 3.8747 3.8747 4.0806 4.0806 4.1242 4.1242 4.7427 4.7427 4.9587 4.9587 5.0049 5.0049 5.1595 5.1595 5.4525 5.4525 5.7941 5.7941 5.9080 5.9080 6.6327 6.6327 6.7933 6.7933 6.8767 6.8767 7.9938 7.9938 8.0807 8.0807 8.2971 8.2971 10.9289 10.9289 11.3026 11.3026 11.5580 11.5580 k = 0.2632-0.2059 0.1693 ( 3205 PWs) bands (ev): -1.0161 -1.0161 2.6262 2.6262 3.8667 3.8667 4.0874 4.0874 4.1387 4.1387 4.7291 4.7291 4.9309 4.9309 4.9866 4.9866 5.1612 5.1612 5.4510 5.4510 5.7938 5.7938 5.9078 5.9078 6.5811 6.5811 6.8253 6.8253 6.8447 6.8447 8.0002 8.0002 8.0984 8.0984 8.2807 8.2807 10.9668 10.9668 11.4429 11.4429 11.4556 11.4556 k = 0.2763-0.2162 0.1777 ( 3217 PWs) bands (ev): -0.9580 -0.9580 2.5039 2.5039 3.8586 3.8586 4.0943 4.0943 4.1534 4.1534 4.7163 4.7163 4.9027 4.9027 4.9720 4.9720 5.1644 5.1644 5.4499 5.4499 5.7935 5.7935 5.9077 5.9077 6.5282 6.5282 6.7779 6.7779 6.8972 6.8972 8.0059 8.0059 8.1147 8.1147 8.2664 8.2664 10.9712 10.9712 11.3376 11.3376 11.5894 11.5894 k = 0.2895-0.2265 0.1862 ( 3217 PWs) bands (ev): -0.8973 -0.8973 2.3802 2.3802 3.8506 3.8506 4.1013 4.1013 4.1685 4.1685 4.7044 4.7044 4.8747 4.8747 4.9606 4.9606 5.1689 5.1689 5.4492 5.4492 5.7932 5.7932 5.9076 5.9076 6.4758 6.4758 6.7314 6.7314 6.9521 6.9521 8.0105 8.0105 8.1298 8.1298 8.2544 8.2544 10.9494 10.9494 11.2186 11.2186 11.7371 11.7371 k = 0.3026-0.2368 0.1947 ( 3221 PWs) bands (ev): -0.8339 -0.8339 2.2557 2.2557 3.8427 3.8427 4.1083 4.1083 4.1836 4.1836 4.6933 4.6933 4.8473 4.8473 4.9519 4.9519 5.1738 5.1738 5.4487 5.4487 5.7931 5.7931 5.9075 5.9075 6.4248 6.4248 6.6869 6.6869 7.0080 7.0080 8.0139 8.0139 8.1435 8.1435 8.2450 8.2450 10.9093 10.9093 11.1003 11.1003 11.8874 11.8874 k = 0.3158-0.2471 0.2031 ( 3221 PWs) bands (ev): -0.7679 -0.7679 2.1308 2.1308 3.8350 3.8350 4.1152 4.1152 4.1989 4.1989 4.6829 4.6829 4.8209 4.8209 4.9454 4.9454 5.1794 5.1794 5.4485 5.4485 5.7929 5.7929 5.9074 5.9074 6.3754 6.3754 6.6444 6.6444 7.0642 7.0642 8.0161 8.0161 8.1559 8.1559 8.2383 8.2383 10.8574 10.8574 10.9846 10.9846 12.0403 12.0403 k = 0.3289-0.2574 0.2116 ( 3225 PWs) bands (ev): -0.6993 -0.6993 2.0062 2.0062 3.8277 3.8277 4.1217 4.1217 4.2141 4.2141 4.6733 4.6733 4.7957 4.7957 4.9407 4.9407 5.1853 5.1853 5.4485 5.4485 5.7926 5.7926 5.9073 5.9073 6.3280 6.3280 6.6041 6.6041 7.1204 7.1204 8.0168 8.0168 8.1670 8.1670 8.2343 8.2343 10.7983 10.7983 10.8728 10.8728 12.1955 12.1955 k = 0.3421-0.2677 0.2200 ( 3229 PWs) bands (ev): -0.6282 -0.6282 1.8822 1.8822 3.8207 3.8207 4.1279 4.1279 4.2290 4.2290 4.6644 4.6644 4.7720 4.7720 4.9376 4.9376 5.1914 5.1914 5.4487 5.4487 5.7923 5.7923 5.9072 5.9072 6.2829 6.2829 6.5661 6.5661 7.1763 7.1763 8.0163 8.0163 8.1770 8.1770 8.2328 8.2328 10.7338 10.7338 10.7673 10.7673 12.3529 12.3529 k = 0.3553-0.2780 0.2285 ( 3230 PWs) bands (ev): -0.5547 -0.5547 1.7591 1.7591 3.8140 3.8140 4.1338 4.1338 4.2435 4.2435 4.6563 4.6563 4.7500 4.7500 4.9358 4.9358 5.1974 5.1974 5.4491 5.4491 5.7922 5.7922 5.9071 5.9071 6.2401 6.2401 6.5305 6.5305 7.2313 7.2313 8.0146 8.0146 8.1860 8.1860 8.2336 8.2336 10.6529 10.6529 10.6824 10.6824 12.5122 12.5122 k = 0.3684-0.2883 0.2370 ( 3230 PWs) bands (ev): -0.4788 -0.4788 1.6374 1.6374 3.8078 3.8078 4.1393 4.1393 4.2574 4.2574 4.6489 4.6489 4.7296 4.7296 4.9350 4.9350 5.2033 5.2033 5.4496 5.4496 5.7920 5.7920 5.9071 5.9071 6.2001 6.2001 6.4974 6.4974 7.2849 7.2849 8.0120 8.0120 8.1942 8.1942 8.2361 8.2361 10.5581 10.5581 10.6180 10.6180 12.6731 12.6731 k = 0.3816-0.2986 0.2454 ( 3230 PWs) bands (ev): -0.4007 -0.4007 1.5173 1.5173 3.8020 3.8020 4.1443 4.1443 4.2706 4.2706 4.6423 4.6423 4.7110 4.7110 4.9350 4.9350 5.2090 5.2090 5.4502 5.4502 5.7919 5.7919 5.9071 5.9071 6.1630 6.1630 6.4669 6.4669 7.3367 7.3367 8.0087 8.0087 8.2018 8.2018 8.2396 8.2396 10.4667 10.4667 10.5588 10.5588 12.8352 12.8352 k = 0.3947-0.3089 0.2539 ( 3218 PWs) bands (ev): -0.3205 -0.3205 1.3992 1.3992 3.7968 3.7968 4.1489 4.1489 4.2829 4.2829 4.6363 4.6363 4.6946 4.6946 4.9356 4.9356 5.2145 5.2145 5.4510 5.4510 5.7918 5.7918 5.9071 5.9071 6.1290 6.1290 6.4393 6.4393 7.3861 7.3861 8.0050 8.0050 8.2089 8.2089 8.2438 8.2438 10.3814 10.3814 10.5038 10.5038 12.9977 12.9977 k = 0.4079-0.3192 0.2624 ( 3224 PWs) bands (ev): -0.2386 -0.2386 1.2835 1.2835 3.7920 3.7920 4.1530 4.1530 4.2941 4.2941 4.6311 4.6311 4.6799 4.6799 4.9365 4.9365 5.2195 5.2195 5.4518 5.4518 5.7916 5.7916 5.9070 5.9070 6.0984 6.0984 6.4144 6.4144 7.4322 7.4322 8.0013 8.0013 8.2155 8.2155 8.2483 8.2483 10.3034 10.3034 10.4536 10.4536 13.1590 13.1590 k = 0.4211-0.3295 0.2708 ( 3210 PWs) bands (ev): -0.1553 -0.1553 1.1708 1.1708 3.7879 3.7879 4.1566 4.1566 4.3042 4.3042 4.6265 4.6265 4.6673 4.6673 4.9378 4.9378 5.2240 5.2240 5.4528 5.4528 5.7915 5.7915 5.9070 5.9070 6.0713 6.0713 6.3926 6.3926 7.4746 7.4746 7.9977 7.9977 8.2215 8.2215 8.2526 8.2526 10.2333 10.2333 10.4088 10.4088 13.3128 13.3128 k = 0.4342-0.3398 0.2793 ( 3218 PWs) bands (ev): -0.0714 -0.0714 1.0617 1.0617 3.7843 3.7843 4.1596 4.1596 4.3127 4.3127 4.6226 4.6226 4.6567 4.6567 4.9391 4.9391 5.2279 5.2279 5.4536 5.4536 5.7914 5.7914 5.9070 5.9070 6.0480 6.0480 6.3740 6.3740 7.5122 7.5122 7.9944 7.9944 8.2268 8.2268 8.2568 8.2568 10.1721 10.1721 10.3699 10.3699 13.4440 13.4440 k = 0.4474-0.3501 0.2877 ( 3218 PWs) bands (ev): 0.0121 0.0121 0.9576 0.9576 3.7813 3.7813 4.1621 4.1621 4.3199 4.3199 4.6195 4.6195 4.6481 4.6481 4.9403 4.9403 5.2312 5.2312 5.4544 5.4544 5.7914 5.7914 5.9070 5.9070 6.0286 6.0286 6.3585 6.3585 7.5445 7.5445 7.9915 7.9915 8.2313 8.2313 8.2604 8.2604 10.1206 10.1206 10.3374 10.3374 13.5555 13.5555 k = 0.4605-0.3604 0.2962 ( 3218 PWs) bands (ev): 0.0928 0.0928 0.8609 0.8609 3.7790 3.7790 4.1640 4.1640 4.3257 4.3257 4.6170 4.6170 4.6415 4.6415 4.9413 4.9413 5.2339 5.2339 5.4550 5.4550 5.7913 5.7913 5.9070 5.9070 6.0134 6.0134 6.3464 6.3464 7.5705 7.5705 7.9892 7.9892 8.2348 8.2348 8.2635 8.2635 10.0795 10.0795 10.3117 10.3117 13.6489 13.6489 k = 0.4737-0.3707 0.3047 ( 3218 PWs) bands (ev): 0.1660 0.1660 0.7761 0.7761 3.7773 3.7773 4.1654 4.1654 4.3298 4.3298 4.6152 4.6152 4.6368 4.6368 4.9421 4.9421 5.2358 5.2358 5.4555 5.4555 5.7912 5.7912 5.9069 5.9069 6.0024 6.0024 6.3376 6.3376 7.5897 7.5897 7.9875 7.9875 8.2373 8.2373 8.2659 8.2659 10.0496 10.0496 10.2931 10.2931 13.7206 13.7206 k = 0.4868-0.3810 0.3131 ( 3218 PWs) bands (ev): 0.2219 0.2219 0.7133 0.7133 3.7763 3.7763 4.1662 4.1662 4.3323 4.3323 4.6141 4.6141 4.6340 4.6340 4.9427 4.9427 5.2370 5.2370 5.4558 5.4558 5.7912 5.7912 5.9069 5.9069 5.9957 5.9957 6.3324 6.3324 7.6014 7.6014 7.9864 7.9864 8.2389 8.2389 8.2673 8.2673 10.0314 10.0314 10.2819 10.2819 13.7660 13.7660 k = 0.5000-0.3913 0.3216 ( 3222 PWs) bands (ev): 0.2440 0.2440 0.6888 0.6888 3.7760 3.7760 4.1665 4.1665 4.3331 4.3331 4.6137 4.6137 4.6330 4.6330 4.9428 4.9428 5.2374 5.2374 5.4559 5.4559 5.7911 5.7911 5.9069 5.9069 5.9935 5.9935 6.3306 6.3306 7.6053 7.6053 7.9861 7.9861 8.2394 8.2394 8.2678 8.2678 10.0253 10.0253 10.2781 10.2781 13.7816 13.7816 k = 0.5000-0.3913 0.3216 ( 3222 PWs) bands (ev): 0.2440 0.2440 0.6888 0.6888 3.7760 3.7760 4.1665 4.1665 4.3331 4.3331 4.6137 4.6137 4.6330 4.6330 4.9428 4.9428 5.2374 5.2374 5.4559 5.4559 5.7911 5.7911 5.9069 5.9069 5.9935 5.9935 6.3306 6.3306 7.6053 7.6053 7.9861 7.9861 8.2394 8.2394 8.2678 8.2678 10.0253 10.0253 10.2781 10.2781 13.7816 13.7816 k = 0.5135-0.3810 0.3131 ( 3216 PWs) bands (ev): 0.2455 0.2455 0.6901 0.6901 3.7763 3.7763 4.1660 4.1660 4.3330 4.3330 4.6125 4.6125 4.6314 4.6314 4.9427 4.9427 5.2364 5.2364 5.4524 5.4524 5.7911 5.7911 5.9069 5.9069 5.9891 5.9891 6.3370 6.3370 7.5908 7.5908 7.9881 7.9881 8.2349 8.2349 8.2631 8.2631 10.0456 10.0456 10.2956 10.2956 13.7731 13.7731 k = 0.5270-0.3707 0.3047 ( 3216 PWs) bands (ev): 0.2500 0.2500 0.6941 0.6941 3.7774 3.7774 4.1645 4.1645 4.3326 4.3326 4.6087 4.6087 4.6265 4.6265 4.9423 4.9423 5.2335 5.2335 5.4424 5.4424 5.7911 5.7911 5.9069 5.9069 5.9759 5.9759 6.3556 6.3556 7.5484 7.5484 7.9900 7.9900 8.2128 8.2128 8.2637 8.2637 10.1044 10.1044 10.3468 10.3468 13.7484 13.7484 k = 0.5405-0.3604 0.2962 ( 3208 PWs) bands (ev): 0.2576 0.2576 0.7008 0.7008 3.7792 3.7792 4.1620 4.1620 4.3318 4.3318 4.6022 4.6022 4.6182 4.6182 4.9417 4.9417 5.2284 5.2284 5.4277 5.4277 5.7911 5.7911 5.9068 5.9068 5.9545 5.9545 6.3851 6.3851 7.4811 7.4811 7.9762 7.9762 8.1887 8.1887 8.2745 8.2745 10.1963 10.1963 10.4288 10.4288 13.7096 13.7096 k = 0.5541-0.3501 0.2877 ( 3208 PWs) bands (ev): 0.2681 0.2681 0.7100 0.7100 3.7817 3.7817 4.1584 4.1584 4.3308 4.3308 4.5930 4.5930 4.6066 4.6066 4.9408 4.9408 5.2206 5.2206 5.4106 5.4106 5.7910 5.7910 5.9066 5.9066 5.9255 5.9255 6.4235 6.4235 7.3931 7.3931 7.9261 7.9261 8.1925 8.1925 8.2920 8.2920 10.3152 10.3152 10.5374 10.5374 13.6596 13.6596 k = 0.5676-0.3398 0.2792 ( 3212 PWs) bands (ev): 0.2817 0.2817 0.7220 0.7220 3.7850 3.7850 4.1536 4.1536 4.3293 4.3293 4.5809 4.5809 4.5916 4.5916 4.9396 4.9396 5.2099 5.2099 5.3933 5.3933 5.7909 5.7909 5.8899 5.8899 5.9064 5.9064 6.4686 6.4686 7.2887 7.2887 7.8426 7.8426 8.2267 8.2267 8.3162 8.3162 10.4550 10.4550 10.6684 10.6684 13.6012 13.6012 k = 0.5811-0.3294 0.2708 ( 3212 PWs) bands (ev): 0.2982 0.2982 0.7365 0.7365 3.7889 3.7889 4.1476 4.1476 4.3275 4.3275 4.5658 4.5658 4.5733 4.5733 4.9383 4.9383 5.1961 5.1961 5.3777 5.3777 5.7906 5.7906 5.8486 5.8486 5.9061 5.9061 6.5185 6.5185 7.1720 7.1720 7.7407 7.7407 8.2790 8.2790 8.3482 8.3482 10.6111 10.6111 10.8179 10.8179 13.5368 13.5368 k = 0.5946-0.3191 0.2623 ( 3208 PWs) bands (ev): 0.3178 0.3178 0.7537 0.7537 3.7936 3.7936 4.1402 4.1402 4.3251 4.3251 4.5476 4.5476 4.5518 4.5518 4.9368 4.9368 5.1796 5.1796 5.3650 5.3650 5.7904 5.7904 5.8027 5.8027 5.9056 5.9056 6.5714 6.5714 7.0464 7.0464 7.6297 7.6297 8.3389 8.3389 8.3923 8.3923 10.7801 10.7801 10.9824 10.9824 13.4684 13.4684 k = 0.6081-0.3088 0.2538 ( 3204 PWs) bands (ev): 0.3403 0.3403 0.7736 0.7736 3.7990 3.7990 4.1312 4.1312 4.3221 4.3221 4.5259 4.5259 4.5276 4.5276 4.9351 4.9351 5.1612 5.1612 5.3552 5.3552 5.7530 5.7530 5.7901 5.7901 5.9052 5.9052 6.6257 6.6257 6.9148 6.9148 7.5147 7.5147 8.3958 8.3958 8.4561 8.4561 10.9593 10.9593 11.1593 11.1593 13.3976 13.3976 k = 0.6216-0.2985 0.2454 ( 3206 PWs) bands (ev): 0.3659 0.3659 0.7961 0.7961 3.8051 3.8051 4.1206 4.1206 4.3180 4.3180 4.5005 4.5005 4.5011 4.5011 4.9334 4.9334 5.1419 5.1419 5.3482 5.3482 5.7005 5.7005 5.7896 5.7896 5.9045 5.9045 6.6800 6.6800 6.7796 6.7796 7.3987 7.3987 8.4498 8.4498 8.5378 8.5378 11.1470 11.1470 11.3465 11.3465 13.3256 13.3256 k = 0.6351-0.2882 0.2369 ( 3208 PWs) bands (ev): 0.3944 0.3944 0.8212 0.8212 3.8119 3.8119 4.1081 4.1081 4.3124 4.3124 4.4715 4.4715 4.4728 4.4728 4.9315 4.9315 5.1225 5.1225 5.3433 5.3433 5.6459 5.6459 5.7890 5.7890 5.9038 5.9038 6.6427 6.6427 6.7334 6.7334 7.2838 7.2838 8.5070 8.5070 8.6305 8.6305 11.3417 11.3417 11.5421 11.5421 13.2533 13.2533 k = 0.6486-0.2779 0.2284 ( 3204 PWs) bands (ev): 0.4258 0.4258 0.8488 0.8488 3.8194 3.8194 4.0933 4.0933 4.3046 4.3046 4.4385 4.4385 4.4443 4.4443 4.9297 4.9297 5.1039 5.1039 5.3400 5.3400 5.5898 5.5898 5.7883 5.7883 5.9029 5.9029 6.5058 6.5058 6.7849 6.7849 7.1714 7.1714 8.5702 8.5702 8.7309 8.7309 11.5424 11.5424 11.7450 11.7450 13.1813 13.1813 k = 0.6622-0.2676 0.2199 ( 3200 PWs) bands (ev): 0.4603 0.4603 0.8791 0.8791 3.8276 3.8276 4.0761 4.0761 4.2930 4.2930 4.4012 4.4012 4.4175 4.4175 4.9277 4.9277 5.0865 5.0865 5.3381 5.3381 5.5328 5.5328 5.7872 5.7872 5.9017 5.9017 6.3704 6.3704 6.8339 6.8339 7.0626 7.0626 8.6402 8.6402 8.8374 8.8374 11.7483 11.7483 11.9540 11.9540 13.1102 13.1102 k = 0.6757-0.2573 0.2115 ( 3206 PWs) bands (ev): 0.4977 0.4977 0.9120 0.9120 3.8365 3.8365 4.0560 4.0560 4.2762 4.2762 4.3595 4.3595 4.3944 4.3944 4.9257 4.9257 5.0703 5.0703 5.3369 5.3369 5.4753 5.4753 5.7854 5.7854 5.8998 5.8998 6.2384 6.2384 6.8799 6.8799 6.9581 6.9581 8.7175 8.7175 8.9493 8.9493 11.9588 11.9588 12.1683 12.1683 13.0404 13.0404 k = 0.6892-0.2470 0.2030 ( 3210 PWs) bands (ev): 0.5380 0.5380 0.9475 0.9475 3.8462 3.8462 4.0325 4.0325 4.2531 4.2531 4.3132 4.3132 4.3766 4.3766 4.9236 4.9236 5.0553 5.0553 5.3360 5.3360 5.4182 5.4182 5.7824 5.7824 5.8966 5.8966 6.1121 6.1121 6.8586 6.8586 6.9225 6.9225 8.8021 8.8021 9.0657 9.0657 12.1731 12.1731 12.3870 12.3870 12.9722 12.9722 k = 0.7027-0.2367 0.1945 ( 3218 PWs) bands (ev): 0.5812 0.5812 0.9855 0.9855 3.8565 3.8565 4.0053 4.0053 4.2243 4.2243 4.2622 4.2622 4.3639 4.3639 4.9213 4.9213 5.0415 5.0415 5.3329 5.3329 5.3641 5.3641 5.7759 5.7759 5.8885 5.8885 5.9986 5.9986 6.7647 6.7647 6.9617 6.9617 8.8941 8.8941 9.1864 9.1864 12.3907 12.3907 12.6097 12.6097 12.9059 12.9059 k = 0.7162-0.2264 0.1861 ( 3214 PWs) bands (ev): 0.6273 0.6273 1.0261 1.0261 3.8675 3.8675 3.9739 3.9739 4.1917 4.1917 4.2068 4.2068 4.3550 4.3550 4.9188 4.9188 5.0288 5.0288 5.2985 5.2985 5.3422 5.3422 5.7558 5.7558 5.8566 5.8566 5.9278 5.9278 6.6766 6.6766 6.9973 6.9973 8.9932 8.9932 9.3109 9.3109 12.6104 12.6104 12.8350 12.8350 12.8422 12.8422 k = 0.7297-0.2161 0.1776 ( 3206 PWs) bands (ev): 0.6764 0.6764 1.0692 1.0692 3.8791 3.8791 3.9376 3.9376 4.1466 4.1466 4.1571 4.1571 4.3485 4.3485 4.9161 4.9161 5.0171 5.0171 5.2442 5.2442 5.3415 5.3415 5.6940 5.6940 5.8186 5.8186 5.9109 5.9109 6.5946 6.5946 7.0295 7.0295 9.0993 9.0993 9.4388 9.4388 12.7789 12.7789 12.8307 12.8307 13.0637 13.0637 k = 0.7432-0.2058 0.1691 ( 3204 PWs) bands (ev): 0.7283 0.7283 1.1148 1.1148 3.8912 3.8912 3.8959 3.8959 4.0820 4.0820 4.1218 4.1218 4.3435 4.3435 4.9131 4.9131 5.0057 5.0057 5.1898 5.1898 5.3423 5.3423 5.6022 5.6022 5.8058 5.8058 5.9059 5.9059 6.5187 6.5187 7.0584 7.0584 9.2119 9.2119 9.5699 9.5699 12.7198 12.7198 13.0365 13.0365 13.2788 13.2788 k = 0.7568-0.1955 0.1607 ( 3206 PWs) bands (ev): 0.7830 0.7830 1.1629 1.1629 3.8481 3.8481 3.9035 3.9035 4.0132 4.0132 4.0870 4.0870 4.3396 4.3396 4.9095 4.9095 4.9942 4.9942 5.1369 5.1369 5.3437 5.3437 5.5081 5.5081 5.8010 5.8010 5.9030 5.9030 6.4490 6.4490 7.0842 7.0842 9.3306 9.3306 9.7038 9.7038 12.6628 12.6628 13.1394 13.1394 13.3582 13.3582 k = 0.7703-0.1852 0.1522 ( 3206 PWs) bands (ev): 0.8406 0.8406 1.2135 1.2135 3.7940 3.7940 3.9151 3.9151 3.9406 3.9406 4.0539 4.0539 4.3363 4.3363 4.9053 4.9053 4.9814 4.9814 5.0871 5.0871 5.3453 5.3453 5.4198 5.4198 5.7986 5.7986 5.9007 5.9007 6.3855 6.3855 7.1072 7.1072 9.4552 9.4552 9.8403 9.8403 12.6083 12.6083 13.1174 13.1174 13.5626 13.5626 k = 0.7838-0.1749 0.1437 ( 3202 PWs) bands (ev): 0.9009 0.9009 1.2665 1.2665 3.7334 3.7334 3.8631 3.8631 3.9261 3.9261 4.0244 4.0244 4.3334 4.3334 4.9003 4.9003 4.9640 4.9640 5.0436 5.0436 5.3397 5.3397 5.3470 5.3470 5.7971 5.7971 5.8986 5.8986 6.3280 6.3280 7.1275 7.1275 9.5852 9.5852 9.9791 9.9791 12.5566 12.5566 13.0767 13.0767 13.5675 13.5675 k = 0.7973-0.1645 0.1352 ( 3198 PWs) bands (ev): 0.9640 0.9640 1.3220 1.3220 3.6661 3.6661 3.7831 3.7831 3.9298 3.9298 4.0033 4.0033 4.3309 4.3309 4.8941 4.8941 4.9362 4.9362 5.0122 5.0122 5.2689 5.2689 5.3489 5.3489 5.7961 5.7961 5.8965 5.8965 6.2762 6.2762 7.1455 7.1455 9.7202 9.7202 10.1199 10.1199 12.5077 12.5077 13.0351 13.0351 13.5282 13.5282 k = 0.8108-0.1542 0.1268 ( 3198 PWs) bands (ev): 1.0299 1.0299 1.3798 1.3798 3.5925 3.5925 3.6999 3.6999 3.9199 3.9199 3.9983 3.9983 4.3286 4.3286 4.8866 4.8866 4.8973 4.8973 4.9938 4.9938 5.2079 5.2079 5.3507 5.3507 5.7953 5.7953 5.8942 5.8942 6.2299 6.2299 7.1613 7.1613 9.8598 9.8598 10.2623 10.2623 12.4616 12.4616 12.9956 12.9956 13.4857 13.4857 k = 0.8243-0.1439 0.1183 ( 3198 PWs) bands (ev): 1.0984 1.0984 1.4399 1.4399 3.5128 3.5128 3.6142 3.6142 3.8990 3.8990 4.0069 4.0069 4.3265 4.3265 4.8530 4.8530 4.8775 4.8775 4.9826 4.9826 5.1567 5.1567 5.3526 5.3526 5.7948 5.7948 5.8918 5.8918 6.1889 6.1889 7.1752 7.1752 10.0036 10.0036 10.4059 10.4059 12.4185 12.4185 12.9593 12.9593 13.4392 13.4392 k = 0.8378-0.1336 0.1098 ( 3198 PWs) bands (ev): 1.1696 1.1696 1.5024 1.5024 3.4277 3.4277 3.5263 3.5263 3.8745 3.8745 4.0218 4.0218 4.3246 4.3246 4.8073 4.8073 4.8666 4.8666 4.9745 4.9745 5.1151 5.1151 5.3544 5.3544 5.7944 5.7944 5.8892 5.8892 6.1528 6.1528 7.1874 7.1874 10.1512 10.1512 10.5503 10.5503 12.3784 12.3784 12.9267 12.9267 13.3876 13.3876 k = 0.8514-0.1233 0.1014 ( 3198 PWs) bands (ev): 1.2433 1.2433 1.5671 1.5671 3.3378 3.3378 3.4367 3.4367 3.8499 3.8499 4.0395 4.0395 4.3229 4.3229 4.7616 4.7616 4.8542 4.8542 4.9681 4.9681 5.0822 5.0822 5.3562 5.3562 5.7940 5.7940 5.8862 5.8862 6.1214 6.1214 7.1980 7.1980 10.3024 10.3024 10.6949 10.6949 12.3413 12.3413 12.8983 12.8983 13.3300 13.3300 k = 0.8649-0.1130 0.0929 ( 3196 PWs) bands (ev): 1.3196 1.3196 1.6340 1.6340 3.2441 3.2441 3.3459 3.3459 3.8266 3.8266 4.0592 4.0592 4.3214 4.3214 4.7168 4.7168 4.8407 4.8407 4.9629 4.9629 5.0570 5.0570 5.3580 5.3580 5.7937 5.7937 5.8829 5.8829 6.0944 6.0944 7.2073 7.2073 10.4566 10.4566 10.8388 10.8388 12.3073 12.3073 12.8747 12.8747 13.2652 13.2652 k = 0.8784-0.1027 0.0844 ( 3202 PWs) bands (ev): 1.3983 1.3983 1.7030 1.7030 3.1472 3.1472 3.2542 3.2542 3.8049 3.8049 4.0801 4.0801 4.3200 4.3200 4.6730 4.6730 4.8268 4.8268 4.9584 4.9584 5.0380 5.0380 5.3596 5.3596 5.7933 5.7933 5.8793 5.8793 6.0713 6.0713 7.2153 7.2153 10.6134 10.6134 10.9811 10.9811 12.2765 12.2765 12.8565 12.8565 13.1920 13.1920 k = 0.8919-0.0924 0.0759 ( 3202 PWs) bands (ev): 1.4794 1.4794 1.7740 1.7740 3.0480 3.0480 3.1622 3.1622 3.7852 3.7852 4.1022 4.1022 4.3188 4.3188 4.6303 4.6303 4.8131 4.8131 4.9544 4.9544 5.0241 5.0241 5.3611 5.3611 5.7932 5.7932 5.8756 5.8756 6.0521 6.0521 7.2222 7.2222 10.7726 10.7726 11.1204 11.1204 12.2489 12.2489 12.8445 12.8445 13.1093 13.1093 k = 0.9054-0.0821 0.0675 ( 3206 PWs) bands (ev): 1.5627 1.5627 1.8470 1.8470 2.9473 2.9473 3.0701 3.0701 3.7675 3.7675 4.1254 4.1254 4.3179 4.3179 4.5888 4.5888 4.8004 4.8004 4.9511 4.9511 5.0138 5.0138 5.3623 5.3623 5.7930 5.7930 5.8717 5.8717 6.0362 6.0362 7.2280 7.2280 10.9335 10.9335 11.2550 11.2550 12.2244 12.2244 12.8396 12.8396 13.0165 13.0165 k = 0.9189-0.0718 0.0590 ( 3214 PWs) bands (ev): 1.6480 1.6480 1.9217 1.9217 2.8457 2.8457 2.9784 2.9784 3.7521 3.7521 4.1495 4.1495 4.3171 4.3171 4.5487 4.5487 4.7891 4.7891 4.9482 4.9482 5.0062 5.0062 5.3635 5.3635 5.7928 5.7928 5.8677 5.8677 6.0233 6.0233 7.2329 7.2329 11.0956 11.0956 11.3826 11.3826 12.2032 12.2032 12.8427 12.8427 12.9138 12.9138 k = 0.9324-0.0615 0.0505 ( 3222 PWs) bands (ev): 1.7351 1.7351 1.9980 1.9980 2.7442 2.7442 2.8874 2.8874 3.7389 3.7389 4.1744 4.1744 4.3167 4.3167 4.5101 4.5101 4.7793 4.7793 4.9459 4.9459 5.0005 5.0005 5.3645 5.3645 5.7926 5.7926 5.8640 5.8640 6.0132 6.0132 7.2369 7.2369 11.2582 11.2582 11.5002 11.5002 12.1854 12.1854 12.7969 12.7969 12.8599 12.8599 k = 0.9459-0.0512 0.0421 ( 3222 PWs) bands (ev): 1.8235 1.8235 2.0753 2.0753 2.6435 2.6435 2.7978 2.7978 3.7280 3.7280 4.1999 4.1999 4.3168 4.3168 4.4729 4.4729 4.7713 4.7713 4.9440 4.9440 4.9964 4.9964 5.3653 5.3653 5.7925 5.7925 5.8607 5.8607 6.0054 6.0054 7.2401 7.2401 11.4203 11.4203 11.6043 11.6043 12.1708 12.1708 12.6744 12.6744 12.8846 12.8846 k = 0.9595-0.0409 0.0336 ( 3218 PWs) bands (ev): 1.9123 1.9123 2.1528 2.1528 2.5448 2.5448 2.7105 2.7105 3.7196 3.7196 4.2254 4.2254 4.3178 4.3178 4.4374 4.4374 4.7652 4.7652 4.9425 4.9425 4.9937 4.9937 5.3660 5.3660 5.7925 5.7925 5.8579 5.8579 5.9996 5.9996 7.2425 7.2425 11.5798 11.5798 11.6917 11.6917 12.1596 12.1596 12.5431 12.5431 12.9221 12.9221 k = 0.9730-0.0306 0.0251 ( 3226 PWs) bands (ev): 1.9992 1.9992 2.2285 2.2285 2.4509 2.4509 2.6276 2.6276 3.7135 3.7135 4.2493 4.2493 4.3210 4.3210 4.4039 4.4039 4.7607 4.7607 4.9415 4.9415 4.9917 4.9917 5.3665 5.3665 5.7923 5.7923 5.8557 5.8557 5.9956 5.9956 7.2443 7.2443 11.7249 11.7249 11.7678 11.7678 12.1518 12.1518 12.4068 12.4068 12.9686 12.9686 k = 0.9865-0.0203 0.0167 ( 3224 PWs) bands (ev): 2.0767 2.0767 2.2948 2.2948 2.3700 2.3700 2.5561 2.5561 3.7099 3.7099 4.2679 4.2679 4.3292 4.3292 4.3733 4.3733 4.7581 4.7581 4.9409 4.9409 4.9906 4.9906 5.3669 5.3669 5.7923 5.7923 5.8544 5.8544 5.9933 5.9933 7.2453 7.2453 11.7870 11.7870 11.8897 11.8897 12.1477 12.1477 12.2740 12.2740 13.0132 13.0132 k = 1.0000-0.0100 0.0082 ( 3222 PWs) bands (ev): 2.1151 2.1151 2.3183 2.3183 2.3396 2.3396 2.5216 2.5216 3.7087 3.7087 4.2750 4.2750 4.3436 4.3436 4.3506 4.3506 4.7572 4.7572 4.9407 4.9407 4.9903 4.9903 5.3670 5.3670 5.7923 5.7923 5.8539 5.8539 5.9926 5.9926 7.2456 7.2456 11.8019 11.8019 11.9692 11.9692 12.1488 12.1488 12.1944 12.1944 13.0334 13.0334 k = 1.0000-0.0100 0.0082 ( 3222 PWs) bands (ev): 2.1151 2.1151 2.3183 2.3183 2.3396 2.3396 2.5216 2.5216 3.7087 3.7087 4.2750 4.2750 4.3436 4.3436 4.3506 4.3506 4.7572 4.7572 4.9407 4.9407 4.9903 4.9903 5.3670 5.3670 5.7923 5.7923 5.8539 5.8539 5.9926 5.9926 7.2456 7.2456 11.8019 11.8019 11.9692 11.9692 12.1488 12.1488 12.1944 12.1944 13.0334 13.0334 k = 0.9868 0.0003-0.0003 ( 3214 PWs) bands (ev): 2.0767 2.0767 2.2948 2.2948 2.3696 2.3696 2.5563 2.5563 3.7099 3.7099 4.2675 4.2675 4.3305 4.3305 4.3724 4.3724 4.7580 4.7580 4.9409 4.9409 4.9907 4.9907 5.3669 5.3669 5.7924 5.7924 5.8544 5.8544 5.9934 5.9934 7.2453 7.2453 11.7931 11.7931 11.9674 11.9674 12.0276 12.0276 12.3131 12.3131 13.0094 13.0094 k = 0.9737 0.0106-0.0087 ( 3212 PWs) bands (ev): 1.9994 1.9994 2.2282 2.2282 2.4502 2.4502 2.6279 2.6279 3.7135 3.7135 4.2485 4.2485 4.3232 4.3232 4.4024 4.4024 4.7605 4.7605 4.9416 4.9416 4.9920 4.9920 5.3666 5.3666 5.7924 5.7924 5.8557 5.8557 5.9957 5.9957 7.2445 7.2445 11.7653 11.7653 11.8710 11.8710 11.9800 11.9800 12.4451 12.4451 12.9517 12.9517 k = 0.9605 0.0209-0.0172 ( 3222 PWs) bands (ev): 1.9125 1.9125 2.1522 2.1522 2.5437 2.5437 2.7108 2.7108 3.7194 3.7194 4.2245 4.2245 4.3205 4.3205 4.4353 4.4353 4.7646 4.7646 4.9425 4.9425 4.9940 4.9940 5.3660 5.3660 5.7925 5.7925 5.8578 5.8578 5.9996 5.9996 7.2431 7.2431 11.6990 11.6990 11.7402 11.7402 11.9860 11.9860 12.5692 12.5692 12.8840 12.8840 k = 0.9474 0.0312-0.0257 ( 3212 PWs) bands (ev): 1.8236 1.8236 2.0743 2.0743 2.6419 2.6419 2.7982 2.7982 3.7278 3.7278 4.1990 4.1990 4.3197 4.3197 4.4704 4.4704 4.7705 4.7705 4.9440 4.9440 4.9973 4.9973 5.3654 5.3654 5.7926 5.7926 5.8606 5.8606 6.0054 6.0054 7.2410 7.2410 11.5536 11.5536 11.6660 11.6660 11.9965 11.9965 12.6837 12.6837 12.8212 12.8212 k = 0.9342 0.0415-0.0341 ( 3212 PWs) bands (ev): 1.7350 1.7350 1.9965 1.9965 2.7421 2.7421 2.8879 2.8879 3.7385 3.7385 4.1736 4.1736 4.3197 4.3197 4.5071 4.5071 4.7779 4.7779 4.9458 4.9458 5.0018 5.0018 5.3644 5.3644 5.7928 5.7928 5.8640 5.8640 6.0132 6.0132 7.2383 7.2383 11.3965 11.3965 11.5837 11.5837 12.0104 12.0104 12.7662 12.7662 12.7920 12.7920 k = 0.9211 0.0518-0.0426 ( 3216 PWs) bands (ev): 1.6477 1.6477 1.9198 1.9198 2.8431 2.8431 2.9788 2.9788 3.7515 3.7515 4.1486 4.1486 4.3202 4.3202 4.5453 4.5453 4.7869 4.7869 4.9480 4.9480 5.0080 5.0080 5.3633 5.3633 5.7930 5.7930 5.8676 5.8676 6.0234 6.0234 7.2350 7.2350 11.2375 11.2375 11.4861 11.4861 12.0278 12.0278 12.7319 12.7319 12.8832 12.8832 k = 0.9079 0.0621-0.0511 ( 3214 PWs) bands (ev): 1.5620 1.5620 1.8445 1.8445 2.9440 2.9440 3.0705 3.0705 3.7668 3.7668 4.1244 4.1244 4.3209 4.3209 4.5849 4.5849 4.7973 4.7973 4.9507 4.9507 5.0164 5.0164 5.3620 5.3620 5.7932 5.7932 5.8715 5.8715 6.0362 6.0362 7.2309 7.2309 11.0782 11.0782 11.3753 11.3753 12.0484 12.0484 12.7087 12.7087 12.9666 12.9666 k = 0.8947 0.0724-0.0595 ( 3214 PWs) bands (ev): 1.4783 1.4783 1.7709 1.7709 3.0441 3.0441 3.1626 3.1626 3.7842 3.7842 4.1013 4.1013 4.3220 4.3220 4.6258 4.6258 4.8088 4.8088 4.9539 4.9539 5.0276 5.0276 5.3605 5.3605 5.7934 5.7934 5.8754 5.8754 6.0520 6.0520 7.2261 7.2261 10.9194 10.9194 11.2541 11.2541 12.0723 12.0723 12.6976 12.6976 13.0404 13.0404 k = 0.8816 0.0827-0.0680 ( 3214 PWs) bands (ev): 1.3967 1.3967 1.6992 1.6992 3.1426 3.1426 3.2546 3.2546 3.8038 3.8038 4.0791 4.0791 4.3232 4.3232 4.6680 4.6680 4.8212 4.8212 4.9575 4.9575 5.0426 5.0426 5.3589 5.3589 5.7937 5.7937 5.8791 5.8791 6.0713 6.0713 7.2204 7.2204 10.7617 10.7617 11.1252 11.1252 12.0993 12.0993 12.6969 12.6969 13.1057 13.1057 k = 0.8684 0.0930-0.0764 ( 3210 PWs) bands (ev): 1.3174 1.3174 1.6294 1.6294 3.2389 3.2389 3.3461 3.3461 3.8253 3.8253 4.0581 4.0581 4.3247 4.3247 4.7114 4.7114 4.8337 4.8337 4.9618 4.9618 5.0625 5.0625 5.3572 5.3572 5.7941 5.7941 5.8826 5.8826 6.0942 6.0942 7.2137 7.2137 10.6056 10.6056 10.9909 10.9909 12.1295 12.1295 12.7048 12.7048 13.1633 13.1633 k = 0.8553 0.1033-0.0849 ( 3212 PWs) bands (ev): 1.2404 1.2404 1.5617 1.5617 3.3321 3.3321 3.4368 3.4368 3.8484 3.8484 4.0385 4.0385 4.3264 4.3264 4.7557 4.7557 4.8459 4.8459 4.9668 4.9668 5.0886 5.0886 5.3554 5.3554 5.7944 5.7944 5.8857 5.8857 6.1211 6.1211 7.2061 7.2061 10.4516 10.4516 10.8531 10.8531 12.1628 12.1628 12.7201 12.7201 13.2147 13.2147 k = 0.8421 0.1136-0.0934 ( 3216 PWs) bands (ev): 1.1659 1.1659 1.4961 1.4961 3.4214 3.4214 3.5263 3.5263 3.8727 3.8727 4.0207 4.0207 4.3281 4.3281 4.8009 4.8009 4.8571 4.8571 4.9727 4.9727 5.1219 5.1219 5.3534 5.3534 5.7948 5.7948 5.8886 5.8886 6.1523 6.1523 7.1972 7.1972 10.3000 10.3000 10.7132 10.7132 12.1991 12.1991 12.7417 12.7417 13.2607 13.2607 k = 0.8289 0.1239-0.1018 ( 3216 PWs) bands (ev): 1.0938 1.0938 1.4327 1.4327 3.5062 3.5062 3.6142 3.6142 3.8969 3.8969 4.0059 4.0059 4.3301 4.3301 4.8463 4.8463 4.8670 4.8670 4.9802 4.9802 5.1637 5.1637 5.3513 5.3513 5.7954 5.7954 5.8913 5.8913 6.1882 6.1882 7.1871 7.1871 10.1513 10.1513 10.5723 10.5723 12.2385 12.2385 12.7686 12.7686 13.3025 13.3025 k = 0.8158 0.1342-0.1103 ( 3220 PWs) bands (ev): 1.0243 1.0243 1.3716 1.3716 3.5856 3.5856 3.7000 3.7000 3.9174 3.9174 3.9973 3.9973 4.3321 4.3321 4.8755 4.8755 4.8905 4.8905 4.9905 4.9905 5.2145 5.2145 5.3493 5.3493 5.7961 5.7961 5.8937 5.8937 6.2291 6.2291 7.1754 7.1754 10.0058 10.0058 10.4312 10.4312 12.2808 12.2808 12.8002 12.8002 13.3409 13.3409 k = 0.8026 0.1445-0.1188 ( 3216 PWs) bands (ev): 0.9574 0.9574 1.3127 1.3127 3.6591 3.6591 3.7833 3.7833 3.9270 3.9270 4.0024 4.0024 4.3345 4.3345 4.8826 4.8826 4.9301 4.9301 5.0071 5.0071 5.2748 5.2748 5.3472 5.3472 5.7971 5.7971 5.8959 5.8959 6.2751 6.2751 7.1622 7.1622 9.8640 9.8640 10.2905 10.2905 12.3261 12.3261 12.8358 12.8358 13.3766 13.3766 k = 0.7895 0.1548-0.1272 ( 3208 PWs) bands (ev): 0.8932 0.8932 1.2561 1.2561 3.7264 3.7264 3.8636 3.8636 3.9231 3.9231 4.0235 4.0235 4.3371 4.3371 4.8885 4.8885 4.9591 4.9591 5.0362 5.0362 5.3441 5.3441 5.3456 5.3456 5.7983 5.7983 5.8980 5.8980 6.3266 6.3266 7.1472 7.1472 9.7262 9.7262 10.1509 10.1509 12.3741 12.3741 12.8749 12.8749 13.4102 13.4102 k = 0.7763 0.1651-0.1357 ( 3210 PWs) bands (ev): 0.8316 0.8316 1.2019 1.2019 3.7872 3.7872 3.9125 3.9125 3.9409 3.9409 4.0531 4.0531 4.3401 4.3401 4.8934 4.8934 4.9770 4.9770 5.0780 5.0780 5.3432 5.3432 5.4232 5.4232 5.8001 5.8001 5.9000 5.9000 6.3838 6.3838 7.1302 7.1302 9.5927 9.5927 10.0128 10.0128 12.4250 12.4250 12.9164 12.9164 13.4421 13.4421 k = 0.7632 0.1754-0.1442 ( 3212 PWs) bands (ev): 0.7727 0.7727 1.1500 1.1500 3.8415 3.8415 3.9003 3.9003 4.0142 4.0142 4.0866 4.0866 4.3434 4.3434 4.8974 4.8974 4.9895 4.9895 5.1268 5.1268 5.3413 5.3413 5.5098 5.5098 5.8029 5.8029 5.9020 5.9020 6.4469 6.4469 7.1109 7.1109 9.4640 9.4640 9.8765 9.8765 12.4786 12.4786 12.9586 12.9586 13.4727 13.4727 k = 0.7500 0.1857-0.1526 ( 3206 PWs) bands (ev): 0.7166 0.7166 1.1006 1.1006 3.8872 3.8872 3.8901 3.8901 4.0835 4.0835 4.1219 4.1219 4.3473 4.3473 4.9009 4.9009 5.0002 5.0002 5.1790 5.1790 5.3397 5.3397 5.6018 5.6018 5.8085 5.8085 5.9046 5.9046 6.5161 6.5161 7.0892 7.0892 9.3405 9.3405 9.7424 9.7424 12.5348 12.5348 12.9960 12.9960 13.4699 13.4699 k = 0.7368 0.1960-0.1611 ( 3196 PWs) bands (ev): 0.6632 0.6632 1.0535 1.0535 3.8754 3.8754 3.9319 3.9319 4.1487 4.1487 4.1581 4.1581 4.3522 4.3522 4.9039 4.9039 5.0108 5.0108 5.2330 5.2330 5.3386 5.3386 5.6912 5.6912 5.8228 5.8228 5.9090 5.9090 6.5915 6.5915 7.0648 7.0648 9.2226 9.2226 9.6107 9.6107 12.5935 12.5935 13.0036 13.0036 13.2868 13.2868 k = 0.7237 0.2063-0.1695 ( 3196 PWs) bands (ev): 0.6126 0.6126 1.0089 1.0089 3.8634 3.8634 3.9687 3.9687 4.1938 4.1938 4.2095 4.2095 4.3585 4.3585 4.9066 4.9066 5.0214 5.0214 5.2872 5.2872 5.3387 5.3387 5.7521 5.7521 5.8617 5.8617 5.9243 5.9243 6.6731 6.6731 7.0375 7.0375 9.1106 9.1106 9.4819 9.4819 12.6546 12.6546 12.9017 12.9017 13.1985 13.1985 k = 0.7105 0.2166-0.1780 ( 3212 PWs) bands (ev): 0.5648 0.5648 0.9668 0.9668 3.8520 3.8520 4.0005 4.0005 4.2279 4.2279 4.2656 4.2656 4.3671 4.3671 4.9088 4.9088 5.0327 5.0327 5.3272 5.3272 5.3542 5.3542 5.7738 5.7738 5.8910 5.8910 5.9947 5.9947 6.7607 6.7607 7.0070 7.0070 9.0049 9.0049 9.3561 9.3561 12.7066 12.7066 12.7224 12.7224 12.9826 12.9826 k = 0.6974 0.2269-0.1865 ( 3206 PWs) bands (ev): 0.5199 0.5199 0.9271 0.9271 3.8412 3.8412 4.0282 4.0282 4.2584 4.2584 4.3174 4.3174 4.3796 4.3796 4.9111 4.9111 5.0449 5.0449 5.3317 5.3317 5.4064 5.4064 5.7813 5.7813 5.8978 5.8978 6.1073 6.1073 6.8544 6.8544 6.9732 6.9732 8.9059 8.9059 9.2338 9.2338 12.4999 12.4999 12.7625 12.7625 12.7844 12.7844 k = 0.6842 0.2372-0.1949 ( 3198 PWs) bands (ev): 0.4777 0.4777 0.8900 0.8900 3.8311 3.8311 4.0522 4.0522 4.2831 4.2831 4.3645 4.3645 4.3977 4.3977 4.9133 4.9133 5.0581 5.0581 5.3321 5.3321 5.4635 5.4635 5.7849 5.7849 5.9006 5.9006 6.2324 6.2324 6.9360 6.9360 6.9538 6.9538 8.8139 8.8139 9.1152 9.1152 12.2866 12.2866 12.5450 12.5450 12.8518 12.8518 k = 0.6711 0.2475-0.2034 ( 3202 PWs) bands (ev): 0.4384 0.4384 0.8553 0.8553 3.8216 3.8216 4.0728 4.0728 4.3010 4.3010 4.4072 4.4072 4.4220 4.4220 4.9153 4.9153 5.0726 5.0726 5.3326 5.3326 5.5211 5.5211 5.7869 5.7869 5.9021 5.9021 6.3636 6.3636 6.8956 6.8956 7.0581 7.0581 8.7290 8.7290 9.0008 9.0008 12.0745 12.0745 12.3306 12.3306 12.9213 12.9213 k = 0.6579 0.2578-0.2119 ( 3202 PWs) bands (ev): 0.4020 0.4020 0.8232 0.8232 3.8129 3.8129 4.0906 4.0906 4.3130 4.3130 4.4455 4.4455 4.4509 4.4509 4.9173 4.9173 5.0883 5.0883 5.3338 5.3338 5.5788 5.5788 5.7883 5.7883 5.9032 5.9032 6.4984 6.4984 6.8519 6.8519 7.1673 7.1673 8.6514 8.6514 8.8911 8.8911 11.8653 11.8653 12.1204 12.1204 12.9923 12.9923 k = 0.6447 0.2681-0.2203 ( 3210 PWs) bands (ev): 0.3684 0.3684 0.7936 0.7936 3.8049 3.8049 4.1058 4.1058 4.3211 4.3211 4.4796 4.4796 4.4820 4.4820 4.9193 4.9193 5.1052 5.1052 5.3359 5.3359 5.6359 5.6359 5.7892 5.7892 5.9041 5.9041 6.6354 6.6354 6.8053 6.8053 7.2804 7.2804 8.5811 8.5811 8.7867 8.7867 11.6599 11.6599 11.9152 11.9152 13.0645 13.0645 k = 0.6316 0.2784-0.2288 ( 3214 PWs) bands (ev): 0.3378 0.3378 0.7665 0.7665 3.7975 3.7975 4.1189 4.1189 4.3267 4.3267 4.5098 4.5098 4.5132 4.5132 4.9212 4.9212 5.1232 5.1232 5.3393 5.3393 5.6919 5.6919 5.7899 5.7899 5.9048 5.9048 6.7562 6.7562 6.7732 6.7732 7.3966 7.3966 8.5179 8.5179 8.6884 8.6884 11.4593 11.4593 11.7161 11.7161 13.1376 13.1376 k = 0.6184 0.2887-0.2372 ( 3210 PWs) bands (ev): 0.3100 0.3100 0.7420 0.7420 3.7908 3.7908 4.1300 4.1300 4.3309 4.3309 4.5362 4.5362 4.5431 4.5431 4.9231 4.9231 5.1419 5.1419 5.3445 5.3445 5.7465 5.7465 5.7905 5.7905 5.9054 5.9054 6.7053 6.7053 6.9103 6.9103 7.5145 7.5145 8.4615 8.4615 8.5973 8.5973 11.2642 11.2642 11.5241 11.5241 13.2110 13.2110 k = 0.6053 0.2990-0.2457 ( 3220 PWs) bands (ev): 0.2851 0.2851 0.7201 0.7201 3.7849 3.7849 4.1394 4.1394 4.3341 4.3341 4.5590 4.5590 4.5709 4.5709 4.9249 4.9249 5.1604 5.1604 5.3520 5.3520 5.7909 5.7909 5.7988 5.7988 5.9059 5.9059 6.6534 6.6534 7.0451 7.0451 7.6325 7.6325 8.4112 8.4112 8.5150 8.5150 11.0757 11.0757 11.3407 11.3407 13.2839 13.2839 k = 0.5921 0.3092-0.2542 ( 3218 PWs) bands (ev): 0.2632 0.2632 0.7007 0.7007 3.7797 3.7797 4.1474 4.1474 4.3366 4.3366 4.5786 4.5786 4.5958 4.5958 4.9265 4.9265 5.1780 5.1780 5.3623 5.3623 5.7913 5.7913 5.8481 5.8481 5.9063 5.9063 6.6016 6.6016 7.1757 7.1757 7.7478 7.7478 8.3663 8.3663 8.4442 8.4442 10.8953 10.8953 11.1674 11.1674 13.3557 13.3557 k = 0.5789 0.3195-0.2626 ( 3214 PWs) bands (ev): 0.2441 0.2441 0.6839 0.6839 3.7752 3.7752 4.1540 4.1540 4.3387 4.3387 4.5951 4.5951 4.6177 4.6177 4.9281 4.9281 5.1937 5.1937 5.3757 5.3757 5.7915 5.7915 5.8935 5.8935 5.9069 5.9069 6.5511 6.5511 7.2999 7.2999 7.8558 7.8558 8.3262 8.3262 8.3882 8.3882 10.7247 10.7247 11.0066 11.0066 13.4250 13.4250 k = 0.5658 0.3298-0.2711 ( 3204 PWs) bands (ev): 0.2280 0.2280 0.6697 0.6697 3.7714 3.7714 4.1595 4.1595 4.3403 4.3403 4.6087 4.6087 4.6361 4.6361 4.9296 4.9296 5.2067 5.2067 5.3917 5.3917 5.7917 5.7917 5.9067 5.9067 5.9350 5.9350 6.5034 6.5034 7.4149 7.4149 7.9484 7.9484 8.2945 8.2945 8.3501 8.3501 10.5664 10.5664 10.8608 10.8608 13.4902 13.4902 k = 0.5526 0.3401-0.2796 ( 3200 PWs) bands (ev): 0.2148 0.2148 0.6580 0.6580 3.7683 3.7683 4.1638 4.1638 4.3415 4.3415 4.6195 4.6195 4.6510 4.6510 4.9308 4.9308 5.2167 5.2167 5.4091 5.4091 5.7920 5.7920 5.9070 5.9070 5.9703 5.9703 6.4604 6.4604 7.5172 7.5172 8.0116 8.0116 8.2779 8.2779 8.3334 8.3334 10.4241 10.4241 10.7333 10.7333 13.5495 13.5495 k = 0.5395 0.3504-0.2880 ( 3204 PWs) bands (ev): 0.2045 0.2045 0.6490 0.6490 3.7659 3.7659 4.1671 4.1671 4.3425 4.3425 4.6278 4.6278 4.6625 4.6625 4.9318 4.9318 5.2239 5.2239 5.4261 5.4261 5.7921 5.7921 5.9072 5.9072 5.9990 5.9990 6.4239 6.4239 7.6032 7.6032 8.0371 8.0371 8.2697 8.2697 8.3495 8.3495 10.3026 10.3026 10.6279 10.6279 13.6003 13.6003 k = 0.5263 0.3607-0.2965 ( 3204 PWs) bands (ev): 0.1972 0.1972 0.6425 0.6425 3.7642 3.7642 4.1693 4.1693 4.3431 4.3431 4.6336 4.6336 4.6707 4.6707 4.9326 4.9326 5.2286 5.2286 5.4406 5.4406 5.7921 5.7921 5.9073 5.9073 6.0202 6.0202 6.3959 6.3959 7.6686 7.6686 8.0380 8.0380 8.2611 8.2611 8.3882 8.3882 10.2080 10.2080 10.5486 10.5486 13.6397 13.6397 k = 0.5132 0.3710-0.3050 ( 3210 PWs) bands (ev): 0.1928 0.1928 0.6386 0.6386 3.7631 3.7631 4.1707 4.1707 4.3435 4.3435 4.6370 4.6370 4.6755 4.6755 4.9330 4.9330 5.2313 5.2313 5.4503 5.4503 5.7922 5.7922 5.9073 5.9073 6.0332 6.0332 6.3783 6.3783 7.7098 7.7098 8.0325 8.0325 8.2549 8.2549 8.4222 8.4222 10.1472 10.1472 10.4991 10.4991 13.6648 13.6648 k = 0.5000 0.3813-0.3134 ( 3210 PWs) bands (ev): 0.1913 0.1913 0.6373 0.6373 3.7629 3.7629 4.1711 4.1711 4.3437 4.3437 4.6382 4.6382 4.6771 4.6771 4.9332 4.9332 5.2322 5.2322 5.4537 5.4537 5.7921 5.7921 5.9073 5.9073 6.0376 6.0376 6.3722 6.3722 7.7238 7.7238 8.0299 8.0299 8.2528 8.2528 8.4352 8.4352 10.1261 10.1261 10.4823 10.4823 13.6734 13.6734 k = 0.5000 0.3813-0.3134 ( 3210 PWs) bands (ev): 0.1913 0.1913 0.6373 0.6373 3.7629 3.7629 4.1711 4.1711 4.3437 4.3437 4.6382 4.6382 4.6771 4.6771 4.9332 4.9332 5.2322 5.2322 5.4537 5.4537 5.7921 5.7921 5.9073 5.9073 6.0376 6.0376 6.3722 6.3722 7.7238 7.7238 8.0299 8.0299 8.2528 8.2528 8.4352 8.4352 10.1261 10.1261 10.4823 10.4823 13.6734 13.6734 k = 0.4865 0.3710-0.3049 ( 3214 PWs) bands (ev): 0.1692 0.1692 0.6618 0.6618 3.7631 3.7631 4.1709 4.1709 4.3428 4.3428 4.6385 4.6385 4.6781 4.6781 4.9331 4.9331 5.2318 5.2318 5.4536 5.4536 5.7922 5.7922 5.9073 5.9073 6.0398 6.0398 6.3740 6.3740 7.7198 7.7198 8.0303 8.0303 8.2523 8.2523 8.4346 8.4346 10.1324 10.1324 10.4860 10.4860 13.6573 13.6573 k = 0.4730 0.3607-0.2965 ( 3208 PWs) bands (ev): 0.1133 0.1133 0.7249 0.7249 3.7641 3.7641 4.1701 4.1701 4.3403 4.3403 4.6396 4.6396 4.6810 4.6810 4.9327 4.9327 5.2307 5.2307 5.4533 5.4533 5.7922 5.7922 5.9074 5.9074 6.0465 6.0465 6.3794 6.3794 7.7079 7.7079 8.0314 8.0314 8.2511 8.2511 8.4327 8.4327 10.1509 10.1509 10.4969 10.4969 13.6103 13.6103 k = 0.4595 0.3504-0.2880 ( 3212 PWs) bands (ev): 0.0402 0.0402 0.8099 0.8099 3.7657 3.7657 4.1689 4.1689 4.3360 4.3360 4.6413 4.6413 4.6857 4.6857 4.9322 4.9322 5.2287 5.2287 5.4528 5.4528 5.7923 5.7923 5.9074 5.9074 6.0576 6.0576 6.3882 6.3882 7.6884 7.6884 8.0333 8.0333 8.2489 8.2489 8.4295 8.4295 10.1814 10.1814 10.5150 10.5150 13.5363 13.5363 k = 0.4459 0.3401-0.2795 ( 3216 PWs) bands (ev): -0.0403 -0.0403 0.9072 0.9072 3.7680 3.7680 4.1671 4.1671 4.3302 4.3302 4.6437 4.6437 4.6925 4.6925 4.9314 4.9314 5.2261 5.2261 5.4522 5.4522 5.7923 5.7923 5.9074 5.9074 6.0730 6.0730 6.4005 6.4005 7.6620 7.6620 8.0359 8.0359 8.2459 8.2459 8.4254 8.4254 10.2233 10.2233 10.5399 10.5399 13.4397 13.4397 k = 0.4324 0.3298-0.2711 ( 3216 PWs) bands (ev): -0.1235 -0.1235 1.0118 1.0118 3.7709 3.7709 4.1649 4.1649 4.3229 4.3229 4.6468 4.6468 4.7014 4.7014 4.9305 4.9305 5.2228 5.2228 5.4516 5.4516 5.7924 5.7924 5.9074 5.9074 6.0925 6.0925 6.4162 6.4162 7.6293 7.6293 8.0392 8.0392 8.2421 8.2421 8.4203 8.4203 10.2758 10.2758 10.5713 10.5713 13.3212 13.3212 k = 0.4189 0.3195-0.2626 ( 3212 PWs) bands (ev): -0.2072 -0.2072 1.1215 1.1215 3.7745 3.7745 4.1621 4.1621 4.3142 4.3142 4.6507 4.6507 4.7122 4.7122 4.9297 4.9297 5.2190 5.2190 5.4508 5.4508 5.7924 5.7924 5.9075 5.9075 6.1161 6.1161 6.4351 6.4351 7.5912 7.5912 8.0431 8.0431 8.2373 8.2373 8.4146 8.4146 10.3382 10.3382 10.6088 10.6088 13.1753 13.1753 k = 0.4054 0.3092-0.2541 ( 3210 PWs) bands (ev): -0.2901 -0.2901 1.2350 1.2350 3.7786 3.7786 4.1589 4.1589 4.3042 4.3042 4.6552 4.6552 4.7250 4.7250 4.9289 4.9289 5.2146 5.2146 5.4501 5.4501 5.7925 5.7925 5.9076 5.9076 6.1434 6.1434 6.4572 6.4572 7.5484 7.5484 8.0476 8.0476 8.2317 8.2317 8.4085 8.4085 10.4095 10.4095 10.6517 10.6517 13.0168 13.0168 k = 0.3919 0.2989-0.2456 ( 3202 PWs) bands (ev): -0.3715 -0.3715 1.3515 1.3515 3.7833 3.7833 4.1552 4.1552 4.2931 4.2931 4.6604 4.6604 4.7399 4.7399 4.9284 4.9284 5.2098 5.2098 5.4494 5.4494 5.7926 5.7926 5.9076 5.9076 6.1744 6.1744 6.4824 6.4824 7.5018 7.5018 8.0525 8.0525 8.2251 8.2251 8.4022 8.4022 10.4890 10.4890 10.6993 10.6993 12.8553 12.8553 k = 0.3784 0.2886-0.2372 ( 3202 PWs) bands (ev): -0.4511 -0.4511 1.4705 1.4705 3.7885 3.7885 4.1511 4.1511 4.2809 4.2809 4.6663 4.6663 4.7566 4.7566 4.9282 4.9282 5.2045 5.2045 5.4487 5.4487 5.7927 5.7927 5.9077 5.9077 6.2087 6.2087 6.5105 6.5105 7.4521 7.4521 8.0578 8.0578 8.2175 8.2175 8.3961 8.3961 10.5758 10.5758 10.7507 10.7507 12.6935 12.6935 k = 0.3649 0.2783-0.2287 ( 3206 PWs) bands (ev): -0.5286 -0.5286 1.5916 1.5916 3.7941 3.7941 4.1466 4.1466 4.2679 4.2679 4.6728 4.6728 4.7752 4.7752 4.9287 4.9287 5.1990 5.1990 5.4482 5.4482 5.7928 5.7928 5.9077 5.9077 6.2463 6.2463 6.5414 6.5414 7.4000 7.4000 8.0633 8.0633 8.2090 8.2090 8.3903 8.3903 10.6692 10.6692 10.8047 10.8047 12.5323 12.5323 k = 0.3514 0.2680-0.2202 ( 3208 PWs) bands (ev): -0.6037 -0.6037 1.7145 1.7145 3.8002 3.8002 4.1417 4.1417 4.2542 4.2542 4.6800 4.6800 4.7955 4.7955 4.9299 4.9299 5.1933 5.1933 5.4477 5.4477 5.7929 5.7929 5.9078 5.9078 6.2867 6.2867 6.5750 6.5750 7.3462 7.3462 8.0687 8.0687 8.1994 8.1994 8.3854 8.3854 10.7683 10.7683 10.8597 10.8597 12.3724 12.3724 k = 0.3378 0.2577-0.2118 ( 3212 PWs) bands (ev): -0.6765 -0.6765 1.8387 1.8387 3.8067 3.8067 4.1364 4.1364 4.2399 4.2399 4.6879 4.6879 4.8175 4.8175 4.9319 4.9319 5.1875 5.1875 5.4475 5.4475 5.7930 5.7930 5.9078 5.9078 6.3299 6.3299 6.6111 6.6111 7.2911 7.2911 8.0740 8.0740 8.1888 8.1888 8.3814 8.3814 10.8717 10.8717 10.9144 10.9144 12.2142 12.2142 k = 0.3243 0.2473-0.2033 ( 3216 PWs) bands (ev): -0.7467 -0.7467 1.9640 1.9640 3.8136 3.8136 4.1308 4.1308 4.2252 4.2252 4.6966 4.6966 4.8410 4.8410 4.9352 4.9352 5.1819 5.1819 5.4474 5.4474 5.7932 5.7932 5.9080 5.9080 6.3756 6.3756 6.6497 6.6497 7.2353 7.2353 8.0787 8.0787 8.1773 8.1773 8.3788 8.3788 10.9566 10.9566 10.9874 10.9874 12.0580 12.0580 k = 0.3108 0.2370-0.1948 ( 3212 PWs) bands (ev): -0.8143 -0.8143 2.0900 2.0900 3.8208 3.8208 4.1249 4.1249 4.2104 4.2104 4.7060 4.7060 4.8658 4.8658 4.9401 4.9401 5.1766 5.1766 5.4475 5.4475 5.7933 5.7933 5.9081 5.9081 6.4235 6.4235 6.6906 6.6906 7.1793 7.1793 8.0827 8.0827 8.1648 8.1648 8.3778 8.3778 10.9987 10.9987 11.0978 11.0978 11.9041 11.9041 k = 0.2973 0.2267-0.1864 ( 3208 PWs) bands (ev): -0.8793 -0.8793 2.2164 2.2164 3.8283 3.8283 4.1189 4.1189 4.1954 4.1954 4.7161 4.7161 4.8916 4.8916 4.9467 4.9467 5.1717 5.1717 5.4479 5.4479 5.7935 5.7935 5.9082 5.9082 6.4733 6.4733 6.7337 6.7337 7.1233 7.1233 8.0854 8.0854 8.1515 8.1515 8.3788 8.3788 11.0229 11.0229 11.2132 11.2132 11.7527 11.7527 k = 0.2838 0.2164-0.1779 ( 3212 PWs) bands (ev): -0.9416 -0.9416 2.3425 2.3425 3.8359 3.8359 4.1128 4.1128 4.1804 4.1804 4.7271 4.7271 4.9180 4.9180 4.9554 4.9554 5.1675 5.1675 5.4485 5.4485 5.7937 5.7937 5.9084 5.9084 6.5249 6.5249 6.7788 6.7788 7.0679 7.0679 8.0864 8.0864 8.1378 8.1378 8.3819 8.3819 11.0229 11.0229 11.3298 11.3298 11.6040 11.6040 k = 0.2703 0.2061-0.1694 ( 3212 PWs) bands (ev): -1.0011 -1.0011 2.4680 2.4680 3.8437 3.8437 4.1066 4.1066 4.1656 4.1656 4.7389 4.7389 4.9446 4.9446 4.9665 4.9665 5.1644 5.1644 5.4495 5.4495 5.7938 5.7938 5.9085 5.9085 6.5778 6.5778 6.8259 6.8259 7.0135 7.0135 8.0844 8.0844 8.1245 8.1245 8.3872 8.3872 10.9900 10.9900 11.4425 11.4425 11.4592 11.4592 k = 0.2568 0.1958-0.1609 ( 3208 PWs) bands (ev): -1.0579 -1.0579 2.5921 2.5921 3.8516 3.8516 4.1005 4.1005 4.1512 4.1512 4.7516 4.7516 4.9705 4.9705 4.9806 4.9806 5.1632 5.1632 5.4509 5.4509 5.7940 5.7940 5.9086 5.9086 6.6316 6.6316 6.8747 6.8747 6.9606 6.9606 8.0779 8.0779 8.1133 8.1133 8.3949 8.3949 10.9185 10.9185 11.3148 11.3148 11.5451 11.5451 k = 0.2432 0.1855-0.1525 ( 3212 PWs) bands (ev): -1.1118 -1.1118 2.7142 2.7142 3.8595 3.8595 4.0945 4.0945 4.1370 4.1370 4.7650 4.7650 4.9946 4.9946 4.9984 4.9984 5.1644 5.1644 5.4526 5.4526 5.7941 5.7941 5.9087 5.9087 6.6851 6.6851 6.9083 6.9083 6.9270 6.9270 8.0655 8.0655 8.1053 8.1053 8.4049 8.4049 10.8089 10.8089 11.1749 11.1749 11.4912 11.4912 k = 0.2297 0.1752-0.1440 ( 3205 PWs) bands (ev): -1.1630 -1.1630 2.8335 2.8335 3.8672 3.8672 4.0889 4.0889 4.1233 4.1233 4.7793 4.7793 5.0160 5.0160 5.0202 5.0202 5.1692 5.1692 5.4549 5.4549 5.7944 5.7944 5.9090 5.9090 6.7348 6.7348 6.8650 6.8650 6.9778 6.9778 8.0486 8.0486 8.0992 8.0992 8.4169 8.4169 10.6681 10.6681 11.0384 11.0384 11.3808 11.3808 k = 0.2162 0.1649-0.1355 ( 3199 PWs) bands (ev): -1.2113 -1.2113 2.9489 2.9489 3.8749 3.8749 4.0836 4.0836 4.1102 4.1102 4.7941 4.7941 5.0333 5.0333 5.0466 5.0466 5.1788 5.1788 5.4578 5.4578 5.7947 5.7947 5.9093 5.9093 6.7606 6.7606 6.8467 6.8467 7.0311 7.0311 8.0289 8.0289 8.0933 8.0933 8.4309 8.4309 10.5051 10.5051 10.9052 10.9052 11.2757 11.2757 k = 0.2027 0.1546-0.1271 ( 3211 PWs) bands (ev): -1.2567 -1.2567 3.0595 3.0595 3.8823 3.8823 4.0789 4.0789 4.0976 4.0976 4.8094 4.8094 5.0450 5.0450 5.0792 5.0792 5.1933 5.1933 5.4614 5.4614 5.7950 5.7950 5.9095 5.9095 6.7360 6.7360 6.8807 6.8807 7.0856 7.0856 8.0073 8.0073 8.0868 8.0868 8.4464 8.4464 10.3281 10.3281 10.7758 10.7758 11.1761 11.1761 k = 0.1892 0.1443-0.1186 ( 3203 PWs) bands (ev): -1.2993 -1.2993 3.1642 3.1642 3.8895 3.8895 4.0749 4.0749 4.0860 4.0860 4.8248 4.8248 5.0522 5.0522 5.1187 5.1187 5.2124 5.2124 5.4661 5.4661 5.7953 5.7953 5.9098 5.9098 6.6952 6.6952 6.9328 6.9328 7.1410 7.1410 7.9844 7.9844 8.0790 8.0790 8.4631 8.4631 10.1436 10.1436 10.6503 10.6503 11.0822 11.0822 k = 0.1757 0.1340-0.1101 ( 3203 PWs) bands (ev): -1.3390 -1.3390 3.2618 3.2618 3.8963 3.8963 4.0716 4.0716 4.0750 4.0750 4.8402 4.8402 5.0557 5.0557 5.1659 5.1659 5.2342 5.2342 5.4720 5.4720 5.7955 5.7955 5.9100 5.9100 6.6529 6.6529 6.9881 6.9881 7.1971 7.1971 7.9606 7.9606 8.0697 8.0697 8.4804 8.4804 9.9562 9.9562 10.5290 10.5290 10.9941 10.9941 k = 0.1622 0.1237-0.1016 ( 3203 PWs) bands (ev): -1.3757 -1.3757 3.3513 3.3513 3.9026 3.9026 4.0649 4.0649 4.0695 4.0695 4.8552 4.8552 5.0568 5.0568 5.2216 5.2216 5.2569 5.2569 5.4795 5.4795 5.7958 5.7958 5.9103 5.9103 6.6118 6.6118 7.0438 7.0438 7.2534 7.2534 7.9361 7.9361 8.0584 8.0584 8.4977 8.4977 9.7699 9.7699 10.4122 10.4122 10.9119 10.9119 k = 0.1486 0.1134-0.0932 ( 3193 PWs) bands (ev): -1.4096 -1.4096 3.4319 3.4319 3.9084 3.9084 4.0557 4.0557 4.0685 4.0685 4.8698 4.8698 5.0564 5.0564 5.2791 5.2791 5.2863 5.2863 5.4887 5.4887 5.7963 5.7963 5.9106 5.9106 6.5726 6.5726 7.0988 7.0988 7.3096 7.3096 7.9113 7.9113 8.0444 8.0444 8.5142 8.5142 9.5880 9.5880 10.3003 10.3003 10.8356 10.8356 k = 0.1351 0.1031-0.0847 ( 3191 PWs) bands (ev): -1.4406 -1.4406 3.5028 3.5028 3.9137 3.9137 4.0475 4.0475 4.0686 4.0686 4.8836 4.8836 5.0553 5.0553 5.2995 5.2995 5.3600 5.3600 5.5000 5.5000 5.7968 5.7968 5.9109 5.9109 6.5357 6.5357 7.1523 7.1523 7.3653 7.3653 7.8865 7.8865 8.0269 8.0269 8.5285 8.5285 9.4141 9.4141 10.1938 10.1938 10.7651 10.7651 k = 0.1216 0.0928-0.0762 ( 3183 PWs) bands (ev): -1.4686 -1.4686 3.5637 3.5637 3.9183 3.9183 4.0403 4.0403 4.0702 4.0702 4.8966 4.8966 5.0536 5.0536 5.3173 5.3173 5.4422 5.4422 5.5134 5.5134 5.7975 5.7975 5.9113 5.9113 6.5016 6.5016 7.2037 7.2037 7.4199 7.4199 7.8621 7.8621 8.0045 8.0045 8.5387 8.5387 9.2527 9.2527 10.0931 10.0931 10.7000 10.7000 k = 0.1081 0.0824-0.0678 ( 3179 PWs) bands (ev): -1.4937 -1.4937 3.6149 3.6149 3.9222 3.9222 4.0343 4.0343 4.0729 4.0729 4.9086 4.9086 5.0518 5.0518 5.3321 5.3321 5.5283 5.5283 5.5317 5.5317 5.7987 5.7987 5.9117 5.9117 6.4703 6.4703 7.2523 7.2523 7.4727 7.4727 7.8386 7.8386 7.9754 7.9754 8.5418 8.5418 9.1098 9.1098 9.9990 9.9990 10.6395 10.6395 k = 0.0946 0.0721-0.0593 ( 3183 PWs) bands (ev): -1.5159 -1.5159 3.6567 3.6567 3.9254 3.9254 4.0291 4.0291 4.0766 4.0766 4.9196 4.9196 5.0499 5.0499 5.3439 5.3439 5.5443 5.5443 5.6258 5.6258 5.8013 5.8013 5.9123 5.9123 6.4421 6.4421 7.2975 7.2975 7.5230 7.5230 7.8163 7.8163 7.9374 7.9374 8.5337 8.5337 8.9931 8.9931 9.9123 9.9123 10.5828 10.5828 k = 0.0811 0.0618-0.0508 ( 3183 PWs) bands (ev): -1.5351 -1.5351 3.6900 3.6900 3.9279 3.9279 4.0249 4.0249 4.0811 4.0811 4.9294 4.9294 5.0482 5.0482 5.3530 5.3530 5.5606 5.5606 5.7177 5.7177 5.8097 5.8097 5.9135 5.9135 6.4173 6.4173 7.3385 7.3385 7.5699 7.5699 7.7959 7.7959 7.8884 7.8884 8.5110 8.5110 8.9096 8.9096 9.8337 9.8337 10.5291 10.5291 k = 0.0676 0.0515-0.0424 ( 3187 PWs) bands (ev): -1.5514 -1.5514 3.7158 3.7158 3.9297 3.9297 4.0217 4.0217 4.0858 4.0858 4.9379 4.9379 5.0466 5.0466 5.3600 5.3600 5.5761 5.5761 5.7746 5.7746 5.8514 5.8514 5.9170 5.9170 6.3960 6.3960 7.3748 7.3748 7.6122 7.6122 7.7776 7.7776 7.8279 7.8279 8.4761 8.4761 8.8597 8.8597 9.7644 9.7644 10.4791 10.4791 k = 0.0541 0.0412-0.0339 ( 3185 PWs) bands (ev): -1.5647 -1.5647 3.7352 3.7352 3.9310 3.9310 4.0193 4.0193 4.0904 4.0904 4.9451 4.9451 5.0453 5.0453 5.3652 5.3652 5.5901 5.5901 5.7864 5.7864 5.9022 5.9022 5.9531 5.9531 6.3784 6.3784 7.4055 7.4055 7.6489 7.6489 7.7558 7.7558 7.7649 7.7649 8.4380 8.4380 8.8349 8.8349 9.7054 9.7054 10.4349 10.4349 k = 0.0405 0.0309-0.0254 ( 3187 PWs) bands (ev): -1.5751 -1.5751 3.7491 3.7491 3.9318 3.9318 4.0176 4.0176 4.0945 4.0945 4.9509 4.9509 5.0442 5.0442 5.3689 5.3689 5.6018 5.6018 5.7894 5.7894 5.9083 5.9083 6.0338 6.0338 6.3646 6.3646 7.4301 7.4301 7.6767 7.6767 7.6879 7.6879 7.7512 7.7512 8.4053 8.4053 8.8245 8.8245 9.6579 9.6579 10.3988 10.3988 k = 0.0270 0.0206-0.0169 ( 3183 PWs) bands (ev): -1.5825 -1.5825 3.7584 3.7584 3.9323 3.9323 4.0166 4.0166 4.0976 4.0976 4.9549 4.9549 5.0434 5.0434 5.3715 5.3715 5.6106 5.6106 5.7907 5.7907 5.9096 5.9096 6.1047 6.1047 6.3549 6.3549 7.4480 7.4480 7.6219 7.6219 7.6998 7.6998 7.7437 7.7437 8.3817 8.3817 8.8211 8.8211 9.6230 9.6230 10.3720 10.3720 k = 0.0135 0.0103-0.0085 ( 3175 PWs) bands (ev): -1.5869 -1.5869 3.7638 3.7638 3.9326 3.9326 4.0160 4.0160 4.0996 4.0996 4.9574 4.9574 5.0429 5.0429 5.3729 5.3729 5.6160 5.6160 5.7913 5.7913 5.9101 5.9101 6.1526 6.1526 6.3492 6.3492 7.4590 7.4590 7.5775 7.5775 7.7107 7.7107 7.7411 7.7411 8.3678 8.3678 8.8203 8.8203 9.6016 9.6016 10.3557 10.3557 k = 0.0000 0.0000 0.0000 ( 3179 PWs) bands (ev): -1.5884 -1.5884 3.7656 3.7656 3.9326 3.9326 4.0158 4.0158 4.1003 4.1003 4.9583 4.9583 5.0427 5.0427 5.3733 5.3733 5.6178 5.6178 5.7915 5.7915 5.9103 5.9103 6.1696 6.1696 6.3474 6.3474 7.4626 7.4626 7.5614 7.5614 7.7136 7.7136 7.7411 7.7411 8.3633 8.3633 8.8203 8.8203 9.5944 9.5944 10.3501 10.3501 k = 0.0000 0.0000 0.0000 ( 3179 PWs) bands (ev): -1.5884 -1.5884 3.7656 3.7656 3.9326 3.9326 4.0158 4.0158 4.1003 4.1003 4.9583 4.9583 5.0427 5.0427 5.3733 5.3733 5.6178 5.6178 5.7915 5.7915 5.9103 5.9103 6.1696 6.1696 6.3474 6.3474 7.4626 7.4626 7.5614 7.5614 7.7136 7.7136 7.7411 7.7411 8.3633 8.3633 8.8203 8.8203 9.5944 9.5944 10.3501 10.3501 k = 0.0000 0.0120 0.0146 ( 3171 PWs) bands (ev): -1.5869 -1.5869 3.7663 3.7663 3.9324 3.9324 4.0154 4.0154 4.1013 4.1013 4.9585 4.9585 5.0416 5.0416 5.3731 5.3731 5.6171 5.6171 5.7863 5.7863 5.9037 5.9037 6.1774 6.1774 6.3532 6.3532 7.4511 7.4511 7.5624 7.5624 7.7056 7.7056 7.7331 7.7331 8.3588 8.3588 8.7986 8.7986 9.6250 9.6250 10.3619 10.3619 k = 0.0000 0.0240 0.0292 ( 3183 PWs) bands (ev): -1.5825 -1.5825 3.7683 3.7683 3.9313 3.9313 4.0143 4.0143 4.1042 4.1042 4.9591 4.9591 5.0380 5.0380 5.3720 5.3720 5.6151 5.6151 5.7713 5.7713 5.8854 5.8854 6.1992 6.1992 6.3700 6.3700 7.4171 7.4171 7.5654 7.5654 7.6819 7.6819 7.7096 7.7096 8.3437 8.3437 8.7448 8.7448 9.7073 9.7073 10.3967 10.3967 k = 0.0000 0.0360 0.0438 ( 3187 PWs) bands (ev): -1.5751 -1.5751 3.7717 3.7717 3.9295 3.9295 4.0123 4.0123 4.1092 4.1092 4.9601 4.9601 5.0320 5.0320 5.3703 5.3703 5.6116 5.6116 5.7487 5.7487 5.8594 5.8594 6.2312 6.2312 6.3961 6.3961 7.3624 7.3624 7.5704 7.5704 7.6438 7.6438 7.6718 7.6718 8.3133 8.3133 8.6809 8.6809 9.8240 9.8240 10.4530 10.4530 k = 0.0000 0.0479 0.0583 ( 3185 PWs) bands (ev): -1.5647 -1.5647 3.7765 3.7765 3.9270 3.9270 4.0094 4.0094 4.1164 4.1164 4.9616 4.9616 5.0236 5.0236 5.3679 5.3679 5.6067 5.6067 5.7203 5.7203 5.8283 5.8283 6.2701 6.2701 6.4299 6.4299 7.2897 7.2897 7.5765 7.5765 7.5941 7.5941 7.6214 7.6214 8.2613 8.2613 8.6261 8.6261 9.9619 9.9619 10.5287 10.5287 k = 0.0000 0.0599 0.0729 ( 3193 PWs) bands (ev): -1.5514 -1.5514 3.7827 3.7827 3.9237 3.9237 4.0057 4.0057 4.1254 4.1254 4.9635 4.9635 5.0126 5.0126 5.3647 5.3647 5.6003 5.6003 5.6881 5.6881 5.7940 5.7940 6.3138 6.3138 6.4694 6.4694 7.2019 7.2019 7.5305 7.5305 7.5605 7.5605 7.5877 7.5877 8.1863 8.1863 8.5897 8.5897 10.1138 10.1138 10.6215 10.6215 k = 0.0000 0.0719 0.0875 ( 3187 PWs) bands (ev): -1.5351 -1.5351 3.7903 3.7903 3.9196 3.9196 4.0011 4.0011 4.1364 4.1364 4.9657 4.9657 4.9990 4.9990 5.3611 5.3611 5.5926 5.5926 5.6535 5.6535 5.7580 5.7580 6.3611 6.3611 6.5136 6.5136 7.1018 7.1018 7.4605 7.4605 7.4913 7.4913 7.5988 7.5988 8.0937 8.0937 8.5701 8.5701 10.2753 10.2753 10.7293 10.7293 k = 0.0000 0.0839 0.1021 ( 3191 PWs) bands (ev): -1.5159 -1.5159 3.7992 3.7992 3.9145 3.9145 3.9955 3.9955 4.1493 4.1493 4.9683 4.9683 4.9827 4.9827 5.3568 5.3568 5.5833 5.5833 5.6173 5.6173 5.7207 5.7207 6.4112 6.4112 6.5614 6.5614 6.9923 6.9923 7.3836 7.3836 7.4156 7.4156 7.6122 7.6122 7.9912 7.9912 8.5622 8.5622 10.4443 10.4443 10.8500 10.8500 k = 0.0000 0.0959 0.1167 ( 3194 PWs) bands (ev): -1.4937 -1.4937 3.8093 3.8093 3.9085 3.9085 3.9888 3.9888 4.1642 4.1642 4.9634 4.9634 4.9715 4.9715 5.3521 5.3521 5.5723 5.5723 5.5802 5.5802 5.6828 5.6828 6.4636 6.4636 6.6121 6.6121 6.8755 6.8755 7.3019 7.3019 7.3352 7.3352 7.6276 7.6276 7.8845 7.8845 8.5618 8.5618 10.6193 10.6193 10.9821 10.9821 k = 0.0000 0.1079 0.1313 ( 3192 PWs) bands (ev): -1.4686 -1.4686 3.8209 3.8209 3.9015 3.9015 3.9810 3.9810 4.1809 4.1809 4.9415 4.9415 4.9748 4.9748 5.3469 5.3469 5.5427 5.5427 5.5597 5.5597 5.6447 5.6447 6.5181 6.5181 6.6652 6.6652 6.7535 6.7535 7.2171 7.2171 7.2519 7.2519 7.6448 7.6448 7.7772 7.7772 8.5665 8.5665 10.7994 10.7994 11.1240 11.1240 k = 0.0000 0.1199 0.1458 ( 3196 PWs) bands (ev): -1.4405 -1.4405 3.8336 3.8336 3.8934 3.8934 3.9720 3.9720 4.1993 4.1993 4.9165 4.9165 4.9786 4.9786 5.3412 5.3412 5.5049 5.5049 5.5453 5.5453 5.6065 5.6065 6.5741 6.5741 6.6280 6.6280 6.7201 6.7201 7.1306 7.1306 7.1670 7.1670 7.6554 7.6554 7.6799 7.6799 8.5749 8.5749 10.9840 10.9840 11.2744 11.2744 k = 0.0000 0.1319 0.1604 ( 3194 PWs) bands (ev): -1.4095 -1.4095 3.8476 3.8476 3.8841 3.8841 3.9617 3.9617 4.2195 4.2195 4.8884 4.8884 4.9827 4.9827 5.3351 5.3351 5.4672 5.4672 5.5287 5.5287 5.5684 5.5684 6.5003 6.5003 6.6317 6.6317 6.7757 6.7757 7.0441 7.0441 7.0823 7.0823 7.5642 7.5642 7.6890 7.6890 8.5862 8.5862 11.1726 11.1726 11.4324 11.4324 k = 0.0000 0.1438 0.1750 ( 3194 PWs) bands (ev): -1.3755 -1.3755 3.8628 3.8628 3.8734 3.8734 3.9500 3.9500 4.2415 4.2415 4.8572 4.8572 4.9871 4.9871 5.3287 5.3287 5.4297 5.4297 5.5098 5.5098 5.5305 5.5305 6.3721 6.3721 6.6895 6.6895 6.8278 6.8278 6.9610 6.9610 7.0011 7.0011 7.4639 7.4639 7.7126 7.7126 8.6000 8.6000 11.3650 11.3650 11.5972 11.5972 k = 0.0000 0.1558 0.1896 ( 3194 PWs) bands (ev): -1.3387 -1.3387 3.8614 3.8614 3.8791 3.8791 3.9367 3.9367 4.2651 4.2651 4.8227 4.8227 4.9918 4.9918 5.3220 5.3220 5.3925 5.3925 5.4877 5.4877 5.4931 5.4931 6.2447 6.2447 6.7436 6.7436 6.8425 6.8425 6.8950 6.8950 6.9495 6.9495 7.3670 7.3670 7.7387 7.7387 8.6159 8.6159 11.5609 11.5609 11.7679 11.7679 k = 0.0000 0.1678 0.2042 ( 3198 PWs) bands (ev): -1.2989 -1.2989 3.8478 3.8478 3.8966 3.8966 3.9218 3.9218 4.2902 4.2902 4.7851 4.7851 4.9967 4.9967 5.3150 5.3150 5.3556 5.3556 5.4559 5.4559 5.4620 5.4620 6.1196 6.1196 6.7526 6.7526 6.7934 6.7934 6.8578 6.8578 6.9843 6.9843 7.2742 7.2742 7.7672 7.7672 8.6339 8.6339 11.7601 11.7601 11.9441 11.9441 k = 0.0000 0.1798 0.2188 ( 3202 PWs) bands (ev): -1.2562 -1.2562 3.8326 3.8326 3.9052 3.9052 3.9153 3.9153 4.3166 4.3166 4.7442 4.7442 5.0018 5.0018 5.3077 5.3077 5.3193 5.3193 5.4195 5.4195 5.4310 5.4310 5.9987 5.9987 6.6833 6.6833 6.7265 6.7265 6.8995 6.8995 7.0444 7.0444 7.1858 7.1858 7.7979 7.7979 8.6538 8.6538 11.9624 11.9624 12.1252 12.1252 k = 0.0000 0.1918 0.2333 ( 3198 PWs) bands (ev): -1.2106 -1.2106 3.8158 3.8158 3.8867 3.8867 3.9349 3.9349 4.3447 4.3447 4.7002 4.7002 5.0070 5.0070 5.2833 5.2833 5.3001 5.3001 5.3836 5.3836 5.3927 5.3927 5.8849 5.8849 6.6052 6.6052 6.6506 6.6506 6.9619 6.9619 7.1018 7.1018 7.1101 7.1101 7.8309 7.8309 8.6756 8.6756 12.1677 12.1677 12.3108 12.3108 k = 0.0000 0.2038 0.2479 ( 3184 PWs) bands (ev): -1.1621 -1.1621 3.7972 3.7972 3.8664 3.8664 3.9555 3.9555 4.3741 4.3741 4.6531 4.6531 5.0123 5.0123 5.2480 5.2480 5.2923 5.2923 5.3439 5.3439 5.3486 5.3486 5.7813 5.7813 6.5283 6.5283 6.5757 6.5757 7.0224 7.0224 7.0293 7.0293 7.1783 7.1783 7.8661 7.8661 8.6993 8.6993 12.3760 12.3760 12.5006 12.5006 k = 0.0000 0.2158 0.2625 ( 3188 PWs) bands (ev): -1.1107 -1.1107 3.7765 3.7765 3.8439 3.8439 3.9770 3.9770 4.4046 4.4046 4.6031 4.6031 5.0175 5.0175 5.2133 5.2133 5.2800 5.2800 5.2855 5.2855 5.3145 5.3145 5.6918 5.6918 6.4542 6.4542 6.5033 6.5033 6.9481 6.9481 7.0986 7.0986 7.2489 7.2489 7.9037 7.9037 8.7249 8.7249 12.5869 12.5869 12.6942 12.6942 k = 0.0000 0.2277 0.2771 ( 3184 PWs) bands (ev): -1.0564 -1.0564 3.7539 3.7539 3.8194 3.8194 3.9995 3.9995 4.4361 4.4361 4.5503 4.5503 5.0222 5.0222 5.1794 5.1794 5.2033 5.2033 5.2746 5.2746 5.2829 5.2829 5.6183 5.6183 6.3834 6.3834 6.4342 6.4342 6.8781 6.8781 7.1703 7.1703 7.3215 7.3215 7.9436 7.9436 8.7523 8.7523 12.8005 12.8005 12.8914 12.8914 k = 0.0000 0.2397 0.2917 ( 3194 PWs) bands (ev): -0.9993 -0.9993 3.7292 3.7292 3.7928 3.7928 4.0228 4.0228 4.4681 4.4681 4.4954 4.4954 5.0258 5.0258 5.1117 5.1117 5.1461 5.1461 5.2482 5.2482 5.2689 5.2689 5.5596 5.5596 6.3164 6.3164 6.3687 6.3687 6.8126 6.8126 7.2440 7.2440 7.3960 7.3960 7.9858 7.9858 8.7816 8.7816 13.0166 13.0166 13.0918 13.0918 k = 0.0000 0.2517 0.3063 ( 3194 PWs) bands (ev): -0.9393 -0.9393 3.7025 3.7025 3.7640 3.7640 4.0468 4.0468 4.4368 4.4368 4.5020 4.5020 5.0044 5.0044 5.0337 5.0337 5.1139 5.1139 5.2184 5.2184 5.2602 5.2602 5.5124 5.5124 6.2533 6.2533 6.3072 6.3072 6.7514 6.7514 7.3195 7.3195 7.4724 7.4724 8.0304 8.0304 8.8128 8.8128 13.2351 13.2351 13.2954 13.2954 k = 0.0000 0.2637 0.3208 ( 3206 PWs) bands (ev): -0.8765 -0.8765 3.6736 3.6736 3.7329 3.7329 4.0714 4.0714 4.3771 4.3771 4.5354 4.5354 4.8986 4.8986 5.0318 5.0318 5.0828 5.0828 5.1911 5.1911 5.2515 5.2515 5.4728 5.4728 6.1943 6.1943 6.2497 6.2497 6.6943 6.6943 7.3970 7.3970 7.5507 7.5507 8.0774 8.0774 8.8459 8.8459 13.4559 13.4559 13.5019 13.5019 k = 0.0000 0.2757 0.3354 ( 3210 PWs) bands (ev): -0.8108 -0.8108 3.6426 3.6426 3.6998 3.6998 4.0968 4.0968 4.3156 4.3156 4.5690 4.5690 4.7867 4.7867 5.0287 5.0287 5.0537 5.0537 5.1677 5.1677 5.2428 5.2428 5.4382 5.4382 6.1394 6.1394 6.1963 6.1963 6.6411 6.6411 7.4762 7.4762 7.6308 7.6308 8.1268 8.1268 8.8810 8.8810 13.6787 13.6787 13.7110 13.7110 k = 0.0000 0.2877 0.3500 ( 3214 PWs) bands (ev): -0.7423 -0.7423 3.6096 3.6096 3.6646 3.6646 4.1225 4.1225 4.2526 4.2526 4.6023 4.6023 4.6731 4.6731 5.0171 5.0171 5.0300 5.0300 5.1498 5.1498 5.2341 5.2341 5.4067 5.4067 6.0888 6.0888 6.1471 6.1471 6.5916 6.5916 7.5574 7.5574 7.7129 7.7129 8.1787 8.1787 8.9181 8.9181 13.9034 13.9034 13.9226 13.9226 k = 0.0000 0.2997 0.3646 ( 3222 PWs) bands (ev): -0.6710 -0.6710 3.5746 3.5746 3.6274 3.6274 4.1472 4.1472 4.1898 4.1898 4.5593 4.5593 4.6346 4.6346 4.9944 4.9944 5.0135 5.0135 5.1388 5.1388 5.2254 5.2254 5.3772 5.3772 6.0424 6.0424 6.1021 6.1021 6.5457 6.5457 7.6404 7.6404 7.7968 7.7968 8.2331 8.2331 8.9573 8.9573 13.8821 13.8821 14.1300 14.1300 k = 0.0000 0.3116 0.3792 ( 3222 PWs) bands (ev): -0.5969 -0.5969 3.5377 3.5377 3.5883 3.5883 4.1199 4.1199 4.1787 4.1787 4.4462 4.4462 4.6648 4.6648 4.9717 4.9717 4.9946 4.9946 5.1342 5.1342 5.2167 5.2167 5.3492 5.3492 6.0000 6.0000 6.0612 6.0612 6.5030 6.5030 7.7253 7.7253 7.8826 7.8826 8.2901 8.2901 8.9985 8.9985 13.6468 13.6468 14.3514 14.3514 k = 0.0000 0.3236 0.3938 ( 3214 PWs) bands (ev): -0.5200 -0.5200 3.4990 3.4990 3.5475 3.5475 4.0548 4.0548 4.2049 4.2049 4.3343 4.3343 4.6915 4.6915 4.9527 4.9527 4.9727 4.9727 5.1342 5.1342 5.2081 5.2081 5.3222 5.3222 5.9617 5.9617 6.0243 6.0243 6.4633 6.4633 7.8122 7.8122 7.9703 7.9703 8.3496 8.3496 9.0420 9.0420 13.4077 13.4077 14.5693 14.5693 k = 0.0000 0.3356 0.4083 ( 3218 PWs) bands (ev): -0.4403 -0.4403 3.4587 3.4587 3.5051 3.5051 3.9884 3.9884 4.2239 4.2239 4.2324 4.2324 4.7119 4.7119 4.9379 4.9379 4.9512 4.9512 5.1370 5.1370 5.1997 5.1997 5.2960 5.2960 5.9272 5.9272 5.9912 5.9912 6.4264 6.4264 7.9010 7.9010 8.0600 8.0600 8.4117 8.4117 9.0876 9.0876 13.1663 13.1663 14.7883 14.7883 k = 0.0000 0.3476 0.4229 ( 3218 PWs) bands (ev): -0.3579 -0.3579 3.4170 3.4170 3.4613 3.4613 3.9216 3.9216 4.1156 4.1156 4.2600 4.2600 4.7235 4.7235 4.9183 4.9183 4.9430 4.9430 5.1414 5.1414 5.1917 5.1917 5.2704 5.2704 5.8963 5.8963 5.9618 5.9618 6.3920 6.3920 7.9917 7.9917 8.1516 8.1516 8.4763 8.4763 9.1355 9.1355 12.9238 12.9238 15.0085 15.0085 k = 0.0000 0.3596 0.4375 ( 3222 PWs) bands (ev): -0.2728 -0.2728 3.3740 3.3740 3.4164 3.4164 3.8548 3.8548 4.0093 4.0093 4.2878 4.2878 4.7247 4.7247 4.8935 4.8935 4.9506 4.9506 5.1460 5.1460 5.1846 5.1846 5.2454 5.2454 5.8689 5.8689 5.9358 5.9358 6.3600 6.3600 8.0844 8.0844 8.2451 8.2451 8.5437 8.5437 9.1856 9.1856 12.6810 12.6810 15.2293 15.2293 k = 0.0000 0.3716 0.4521 ( 3226 PWs) bands (ev): -0.1849 -0.1849 3.3299 3.3299 3.3705 3.3705 3.7884 3.7884 3.9053 3.9053 4.3157 4.3157 4.7167 4.7167 4.8678 4.8678 4.9685 4.9685 5.1494 5.1494 5.1796 5.1796 5.2209 5.2209 5.8447 5.8447 5.9132 5.9132 6.3302 6.3302 8.1790 8.1790 8.3406 8.3406 8.6136 8.6136 9.2382 9.2382 12.4385 12.4385 15.4504 15.4504 k = 0.0000 0.3836 0.4667 ( 3220 PWs) bands (ev): -0.0944 -0.0944 3.2850 3.2850 3.3238 3.3238 3.7224 3.7224 3.8036 3.8036 4.3434 4.3434 4.7024 4.7024 4.8425 4.8425 4.9932 4.9932 5.1493 5.1493 5.1789 5.1789 5.1969 5.1969 5.8237 5.8237 5.8936 5.8936 6.3025 6.3025 8.2757 8.2757 8.4381 8.4381 8.6863 8.6863 9.2931 9.2931 12.1970 12.1970 15.6711 15.6711 k = 0.0000 0.3956 0.4813 ( 3230 PWs) bands (ev): -0.0012 -0.0012 3.2395 3.2395 3.2766 3.2766 3.6571 3.6571 3.7045 3.7045 4.3709 4.3709 4.6841 4.6841 4.8175 4.8175 5.0218 5.0218 5.1450 5.1450 5.1733 5.1733 5.1826 5.1826 5.8055 5.8055 5.8769 5.8769 6.2766 6.2766 8.3743 8.3743 8.5375 8.5375 8.7615 8.7615 9.3505 9.3505 11.9570 11.9570 15.8904 15.8904 k = 0.0000 0.4075 0.4958 ( 3234 PWs) bands (ev): 0.0946 0.0946 3.1935 3.1935 3.2291 3.2291 3.5926 3.5926 3.6080 3.6080 4.3979 4.3979 4.6638 4.6638 4.7932 4.7932 5.0525 5.0525 5.1383 5.1383 5.1504 5.1504 5.1890 5.1890 5.7899 5.7899 5.8628 5.8628 6.2524 6.2524 8.4750 8.4750 8.6390 8.6390 8.8394 8.8394 9.4104 9.4104 11.7187 11.7187 16.1060 16.1060 k = 0.0000 0.4195 0.5104 ( 3230 PWs) bands (ev): 0.1931 0.1931 3.1473 3.1473 3.1815 3.1815 3.5142 3.5142 3.5292 3.5292 4.4243 4.4243 4.6424 4.6424 4.7700 4.7700 5.0840 5.0840 5.1272 5.1272 5.1317 5.1317 5.1966 5.1966 5.7768 5.7768 5.8510 5.8510 6.2298 6.2298 8.5777 8.5777 8.7424 8.7424 8.9199 8.9199 9.4729 9.4729 11.4827 11.4827 16.2399 16.2399 k = 0.0000 0.4315 0.5250 ( 3234 PWs) bands (ev): 0.2942 0.2942 3.1011 3.1011 3.1339 3.1339 3.4231 3.4231 3.4670 3.4670 4.4498 4.4498 4.6205 4.6205 4.7480 4.7480 5.1055 5.1055 5.1155 5.1155 5.1235 5.1235 5.2047 5.2047 5.7659 5.7659 5.8415 5.8415 6.2087 6.2087 8.6824 8.6824 8.8479 8.8479 9.0030 9.0030 9.5379 9.5379 11.2494 11.2494 16.3322 16.3322 k = 0.0000 0.4435 0.5396 ( 3238 PWs) bands (ev): 0.3978 0.3978 3.0550 3.0550 3.0866 3.0866 3.3348 3.3348 3.4061 3.4061 4.4739 4.4739 4.5986 4.5986 4.7276 4.7276 5.0840 5.0840 5.1156 5.1156 5.1464 5.1464 5.2132 5.2132 5.7571 5.7571 5.8339 5.8339 6.1889 6.1889 8.7891 8.7891 8.9553 8.9553 9.0884 9.0884 9.6056 9.6056 11.0190 11.0190 16.4236 16.4236 k = 0.0000 0.4555 0.5542 ( 3242 PWs) bands (ev): 0.5039 0.5039 3.0093 3.0093 3.0398 3.0398 3.2493 3.2493 3.3467 3.3467 4.4961 4.4961 4.5768 4.5768 4.7095 4.7095 5.0628 5.0628 5.1078 5.1078 5.1761 5.1761 5.2218 5.2218 5.7501 5.7501 5.8281 5.8281 6.1704 6.1704 8.8979 8.8979 9.0648 9.0648 9.1759 9.1759 9.6760 9.6760 10.7923 10.7923 16.5131 16.5132 k = 0.0000 0.4675 0.5688 ( 3250 PWs) bands (ev): 0.6125 0.6125 2.9642 2.9642 2.9937 2.9937 3.1667 3.1667 3.2887 3.2887 4.5151 4.5151 4.5553 4.5553 4.6946 4.6946 5.0422 5.0422 5.1000 5.1000 5.2044 5.2044 5.2303 5.2303 5.7449 5.7449 5.8239 5.8239 6.1532 6.1532 9.0087 9.0087 9.1762 9.1762 9.2652 9.2652 9.7490 9.7490 10.5700 10.5700 16.5930 16.5984 k = 0.0000 0.4795 0.5833 ( 3250 PWs) bands (ev): 0.7236 0.7236 2.9197 2.9197 2.9483 2.9483 3.0871 3.0871 3.2325 3.2325 4.5295 4.5295 4.5343 4.5343 4.6846 4.6846 5.0221 5.0221 5.0924 5.0924 5.2309 5.2309 5.2389 5.2389 5.7412 5.7412 5.8211 5.8211 6.1370 6.1370 9.1215 9.1215 9.2895 9.2895 9.3552 9.3552 9.8246 9.8246 10.3535 10.3535 16.6647 16.6647 k = 0.0000 0.4914 0.5979 ( 3252 PWs) bands (ev): 0.8372 0.8372 2.8761 2.8761 2.9038 2.9038 3.0104 3.0104 3.1780 3.1780 4.5138 4.5138 4.5375 4.5375 4.6812 4.6812 5.0026 5.0026 5.0849 5.0849 5.2474 5.2474 5.2554 5.2554 5.7387 5.7387 5.8194 5.8194 6.1220 6.1220 9.2363 9.2363 9.4045 9.4045 9.4432 9.4432 9.9017 9.9017 10.1469 10.1469 16.6727 16.6727 k = 0.0000 0.5034 0.6125 ( 3248 PWs) bands (ev): 0.9530 0.9530 2.8335 2.8335 2.8604 2.8604 2.9367 2.9367 3.1253 3.1253 4.4940 4.4940 4.5381 4.5381 4.6852 4.6852 4.9836 4.9836 5.0777 5.0777 5.2559 5.2559 5.2772 5.2772 5.7376 5.7376 5.8189 5.8189 6.1079 6.1079 9.3531 9.3531 9.5140 9.5140 9.5266 9.5266 9.9376 9.9376 10.0034 10.0034 16.5350 16.5350 k = 0.0000 0.5154 0.6271 ( 3248 PWs) bands (ev): 1.0712 1.0712 2.7920 2.7920 2.8182 2.8182 2.8660 2.8660 3.0745 3.0745 4.4748 4.4748 4.5324 4.5324 4.6956 4.6956 4.9652 4.9652 5.0706 5.0706 5.2642 5.2642 5.2960 5.2960 5.7374 5.7374 5.8192 5.8192 6.0949 6.0949 9.4718 9.4718 9.5341 9.5341 9.6421 9.6421 9.8277 9.8277 10.0747 10.0747 16.3744 16.3744 k = 0.0000 0.5274 0.6417 ( 3236 PWs) bands (ev): 1.1917 1.1917 2.7517 2.7517 2.7773 2.7773 2.7985 2.7985 3.0256 3.0256 4.4564 4.4564 4.5226 4.5226 4.7102 4.7102 4.9476 4.9476 5.0638 5.0638 5.2724 5.2724 5.3114 5.3114 5.7382 5.7382 5.8203 5.8203 6.0827 6.0827 9.4201 9.4201 9.5926 9.5926 9.7625 9.7625 9.8440 9.8440 10.1612 10.1612 16.2016 16.2016 k = 0.0000 0.5394 0.6563 ( 3232 PWs) bands (ev): 1.3143 1.3143 2.7127 2.7127 2.7340 2.7340 2.7378 2.7378 2.9788 2.9788 4.4387 4.4387 4.5106 4.5106 4.7271 4.7271 4.9305 4.9305 5.0572 5.0572 5.2804 5.2804 5.3231 5.3231 5.7397 5.7397 5.8219 5.8219 6.0715 6.0715 9.2466 9.2466 9.7152 9.7152 9.8842 9.8842 9.9275 9.9275 10.2514 10.2514 16.0218 16.0218 k = 0.0000 0.5514 0.6708 ( 3230 PWs) bands (ev): 1.4391 1.4391 2.6721 2.6721 2.6757 2.6757 2.6998 2.6998 2.9341 2.9341 4.4216 4.4216 4.4973 4.4973 4.7449 4.7449 4.9141 4.9141 5.0510 5.0510 5.2882 5.2882 5.3303 5.3303 5.7419 5.7419 5.8240 5.8240 6.0612 6.0612 9.0632 9.0632 9.8396 9.8396 10.0051 10.0051 10.0311 10.0311 10.3448 10.3448 15.8384 15.8384 k = 0.0000 0.5634 0.6854 ( 3238 PWs) bands (ev): 1.5659 1.5659 2.6141 2.6141 2.6393 2.6393 2.6634 2.6634 2.8915 2.8915 4.4054 4.4054 4.4837 4.4837 4.7630 4.7630 4.8983 4.8983 5.0449 5.0449 5.2957 5.2957 5.3327 5.3327 5.7446 5.7446 5.8264 5.8264 6.0517 6.0517 8.8813 8.8813 9.9658 9.9658 10.1217 10.1217 10.1479 10.1479 10.4412 10.4412 15.6534 15.6534 k = 0.0000 0.5753 0.7000 ( 3238 PWs) bands (ev): 1.6947 1.6947 2.5590 2.5590 2.6050 2.6050 2.6286 2.6286 2.8510 2.8510 4.3900 4.3900 4.4702 4.4702 4.7810 4.7810 4.8832 4.8832 5.0391 5.0391 5.3029 5.3029 5.3296 5.3296 5.7477 5.7477 5.8291 5.8291 6.0430 6.0430 8.7042 8.7042 10.0937 10.0937 10.2355 10.2355 10.2732 10.2732 10.5405 10.5405 15.4680 15.4680 k = 0.0000 0.5873 0.7146 ( 3238 PWs) bands (ev): 1.8254 1.8254 2.5070 2.5070 2.5723 2.5723 2.5956 2.5956 2.8128 2.8128 4.3754 4.3754 4.4570 4.4570 4.7985 4.7985 4.8689 4.8689 5.0336 5.0336 5.3097 5.3097 5.3206 5.3206 5.7511 5.7511 5.8319 5.8319 6.0352 6.0352 8.5337 8.5337 10.2232 10.2232 10.3501 10.3501 10.4021 10.4021 10.6427 10.6427 15.2831 15.2831 k = 0.0000 0.5993 0.7292 ( 3238 PWs) bands (ev): 1.9577 1.9577 2.4582 2.4582 2.5414 2.5414 2.5644 2.5644 2.7769 2.7769 4.3617 4.3617 4.4443 4.4443 4.8153 4.8153 4.8553 4.8553 5.0284 5.0284 5.3039 5.3039 5.3170 5.3170 5.7548 5.7548 5.8347 5.8347 6.0282 6.0282 8.3710 8.3710 10.3541 10.3541 10.4661 10.4661 10.5332 10.5332 10.7476 10.7476 15.0995 15.0995 k = 0.0000 0.6113 0.7438 ( 3234 PWs) bands (ev): 2.0917 2.0917 2.4126 2.4126 2.5123 2.5123 2.5351 2.5351 2.7432 2.7432 4.3487 4.3487 4.4322 4.4322 4.8312 4.8312 4.8426 4.8426 5.0236 5.0236 5.2805 5.2805 5.3231 5.3231 5.7587 5.7587 5.8375 5.8375 6.0219 6.0219 8.2173 8.2173 10.4863 10.4863 10.5835 10.5835 10.6659 10.6659 10.8550 10.8550 14.9175 14.9175 k = 0.0000 0.6233 0.7584 ( 3242 PWs) bands (ev): 2.2270 2.2270 2.3702 2.3702 2.4851 2.4851 2.5076 2.5076 2.7118 2.7118 4.3366 4.3366 4.4208 4.4208 4.8307 4.8307 4.8463 4.8463 5.0190 5.0190 5.2487 5.2487 5.3290 5.3290 5.7626 5.7626 5.8401 5.8401 6.0164 6.0164 8.0733 8.0733 10.6195 10.6195 10.7021 10.7021 10.7998 10.7998 10.9647 10.9647 14.7377 14.7377 k = 0.0000 0.6353 0.7729 ( 3242 PWs) bands (ev): 2.3310 2.3310 2.3636 2.3636 2.4599 2.4599 2.4821 2.4821 2.6828 2.6828 4.3255 4.3255 4.4101 4.4101 4.8197 4.8197 4.8604 4.8604 5.0146 5.0146 5.2083 5.2083 5.3346 5.3346 5.7664 5.7664 5.8426 5.8426 6.0116 6.0116 7.9400 7.9400 10.7533 10.7533 10.8214 10.8214 10.9347 10.9347 11.0764 11.0764 14.5602 14.5602 k = 0.0000 0.6473 0.7875 ( 3234 PWs) bands (ev): 2.2950 2.2950 2.4366 2.4366 2.4586 2.4586 2.5010 2.5010 2.6562 2.6562 4.3154 4.3154 4.4004 4.4004 4.8094 4.8094 4.8734 4.8734 5.0107 5.0107 5.1587 5.1587 5.3398 5.3398 5.7702 5.7702 5.8448 5.8448 6.0075 6.0075 7.8181 7.8181 10.8870 10.8870 10.9414 10.9414 11.0702 11.0702 11.1898 11.1898 14.3857 14.3857 k = 0.0000 0.6473 0.7875 ( 3234 PWs) bands (ev): 2.2950 2.2950 2.4366 2.4366 2.4586 2.4586 2.5010 2.5010 2.6562 2.6562 4.3154 4.3154 4.4004 4.4004 4.8094 4.8094 4.8734 4.8734 5.0107 5.0107 5.1587 5.1587 5.3398 5.3398 5.7702 5.7702 5.8448 5.8448 6.0075 6.0075 7.8181 7.8181 10.8870 10.8870 10.9414 10.9414 11.0702 11.0702 11.1898 11.1898 14.3857 14.3857 k = 0.0116 0.6320 0.7875 ( 3240 PWs) bands (ev): 2.2731 2.2731 2.4307 2.4307 2.4353 2.4353 2.5008 2.5008 2.6947 2.6947 4.3202 4.3202 4.4051 4.4051 4.8151 4.8151 4.8670 4.8670 5.0129 5.0129 5.1862 5.1862 5.3371 5.3371 5.7683 5.7683 5.8438 5.8438 6.0106 6.0106 7.8793 7.8793 10.8107 10.8107 10.8518 10.8518 10.9305 10.9305 11.2402 11.2402 14.4582 14.4582 k = 0.0233 0.6168 0.7875 ( 3238 PWs) bands (ev): 2.2169 2.2169 2.3637 2.3637 2.3951 2.3951 2.5899 2.5899 2.7649 2.7649 4.3250 4.3250 4.4098 4.4098 4.8221 4.8221 4.8609 4.8609 5.0158 5.0158 5.2127 5.2127 5.3341 5.3341 5.7665 5.7665 5.8430 5.8430 6.0162 6.0162 7.9438 7.9438 10.6333 10.6333 10.7622 10.7622 10.8506 10.8506 11.3386 11.3386 14.5015 14.5015 k = 0.0349 0.6015 0.7875 ( 3246 PWs) bands (ev): 2.1550 2.1550 2.2984 2.2984 2.3454 2.3454 2.6889 2.6889 2.8469 2.8469 4.3294 4.3294 4.4142 4.4142 4.8301 4.8301 4.8548 4.8548 5.0192 5.0192 5.2380 5.2380 5.3307 5.3307 5.7647 5.7647 5.8424 5.8424 6.0245 6.0245 8.0117 8.0117 10.4124 10.4124 10.6971 10.6971 10.7904 10.7904 11.4441 11.4441 14.5218 14.5218 k = 0.0465 0.5863 0.7875 ( 3242 PWs) bands (ev): 2.0929 2.0929 2.2353 2.2353 2.2935 2.2935 2.7913 2.7913 2.9339 2.9339 4.3336 4.3336 4.4187 4.4187 4.8395 4.8395 4.8491 4.8491 5.0233 5.0233 5.2617 5.2617 5.3271 5.3271 5.7632 5.7632 5.8421 5.8421 6.0359 6.0359 8.0826 8.0826 10.1891 10.1891 10.6357 10.6357 10.7340 10.7340 11.5533 11.5533 14.5257 14.5257 k = 0.0581 0.5710 0.7875 ( 3236 PWs) bands (ev): 2.0321 2.0321 2.1746 2.1746 2.2417 2.2417 2.8952 2.8952 3.0235 3.0235 4.3373 4.3373 4.4231 4.4231 4.8438 4.8438 4.8498 4.8498 5.0281 5.0281 5.2838 5.2838 5.3231 5.3231 5.7618 5.7618 5.8423 5.8423 6.0506 6.0506 8.1562 8.1562 9.9677 9.9677 10.5769 10.5769 10.6797 10.6797 11.6654 11.6654 14.5181 14.5181 k = 0.0698 0.5558 0.7875 ( 3235 PWs) bands (ev): 1.9732 1.9732 2.1163 2.1163 2.1910 2.1910 2.9998 2.9998 3.1145 3.1145 4.3405 4.3405 4.4275 4.4275 4.8389 4.8389 4.8611 4.8611 5.0336 5.0336 5.3038 5.3038 5.3189 5.3189 5.7604 5.7604 5.8432 5.8432 6.0686 6.0686 8.2316 8.2316 9.7504 9.7504 10.5208 10.5208 10.6275 10.6275 11.7799 11.7799 14.5030 14.5030 k = 0.0814 0.5405 0.7875 ( 3233 PWs) bands (ev): 1.9164 1.9164 2.0604 2.0604 2.1419 2.1419 3.1045 3.1045 3.2063 3.2063 4.3429 4.3429 4.4320 4.4320 4.8346 4.8346 4.8731 4.8731 5.0398 5.0398 5.3133 5.3133 5.3230 5.3230 5.7590 5.7590 5.8456 5.8456 6.0902 6.0902 8.3069 8.3069 9.5396 9.5396 10.4671 10.4671 10.5771 10.5771 11.8968 11.8968 14.4830 14.4830 k = 0.0930 0.5253 0.7875 ( 3235 PWs) bands (ev): 1.8620 1.8620 2.0070 2.0070 2.0945 2.0945 3.2086 3.2086 3.2984 3.2984 4.3442 4.3442 4.4367 4.4367 4.8310 4.8310 4.8857 4.8857 5.0470 5.0470 5.3086 5.3086 5.3388 5.3388 5.7573 5.7573 5.8501 5.8501 6.1156 6.1156 8.3783 8.3783 9.3396 9.3396 10.4160 10.4160 10.5287 10.5287 12.0156 12.0156 14.4601 14.4601 k = 0.1047 0.5100 0.7875 ( 3229 PWs) bands (ev): 1.8101 1.8101 1.9562 1.9562 2.0493 2.0493 3.3115 3.3115 3.3904 3.3904 4.3443 4.3443 4.4417 4.4417 4.8281 4.8281 4.8987 4.8987 5.0551 5.0551 5.3033 5.3033 5.3529 5.3529 5.7551 5.7551 5.8577 5.8577 6.1450 6.1450 8.4362 8.4362 9.1602 9.1602 10.3675 10.3675 10.4823 10.4823 12.1363 12.1363 14.4356 14.4356 k = 0.1163 0.4948 0.7875 ( 3229 PWs) bands (ev): 1.7608 1.7608 1.9079 1.9079 2.0061 2.0061 3.4127 3.4127 3.4820 3.4820 4.3427 4.3427 4.4470 4.4470 4.8261 4.8261 4.9117 4.9117 5.0642 5.0642 5.2975 5.2975 5.3648 5.3648 5.7521 5.7521 5.8693 5.8693 6.1786 6.1786 8.4571 8.4571 9.0252 9.0252 10.3215 10.3215 10.4378 10.4378 12.2585 12.2585 14.4103 14.4103 k = 0.1279 0.4796 0.7875 ( 3225 PWs) bands (ev): 1.7140 1.7140 1.8623 1.8623 1.9651 1.9651 3.5113 3.5113 3.5729 3.5729 4.3393 4.3393 4.4529 4.4529 4.8250 4.8250 4.9246 4.9246 5.0743 5.0743 5.2913 5.2913 5.3747 5.3747 5.7481 5.7481 5.8860 5.8860 6.2167 6.2167 8.4045 8.4045 8.9714 8.9714 10.2780 10.2780 10.3953 10.3953 12.3820 12.3820 14.3849 14.3849 k = 0.1395 0.4643 0.7875 ( 3219 PWs) bands (ev): 1.6700 1.6700 1.8192 1.8192 1.9264 1.9264 3.6068 3.6068 3.6626 3.6626 4.3335 4.3335 4.4595 4.4595 4.8250 4.8250 4.9370 4.9370 5.0853 5.0853 5.2848 5.2848 5.3825 5.3825 5.7431 5.7431 5.9088 5.9088 6.2595 6.2595 8.2776 8.2776 8.9997 8.9997 10.2371 10.2371 10.3548 10.3548 12.5064 12.5064 14.3598 14.3598 k = 0.1512 0.4491 0.7875 ( 3223 PWs) bands (ev): 1.6286 1.6286 1.7788 1.7788 1.8901 1.8901 3.6985 3.6985 3.7509 3.7509 4.3251 4.3251 4.4665 4.4665 4.8261 4.8261 4.9488 4.9488 5.0968 5.0968 5.2779 5.2779 5.3882 5.3882 5.7373 5.7373 5.9387 5.9387 6.3073 6.3073 8.1131 8.1131 9.0737 9.0737 10.1988 10.1988 10.3163 10.3163 12.6312 12.6312 14.3351 14.3351 k = 0.1628 0.4338 0.7875 ( 3221 PWs) bands (ev): 1.5900 1.5900 1.7411 1.7411 1.8561 1.8561 3.7860 3.7860 3.8373 3.8373 4.3138 4.3138 4.4743 4.4743 4.8282 4.8282 4.9599 4.9599 5.1085 5.1085 5.2707 5.2707 5.3920 5.3920 5.7306 5.7306 5.9766 5.9766 6.3603 6.3603 7.9351 7.9351 9.1696 9.1696 10.1630 10.1630 10.2798 10.2798 12.7558 12.7558 14.3108 14.3108 k = 0.1744 0.4186 0.7875 ( 3221 PWs) bands (ev): 1.5542 1.5542 1.7061 1.7061 1.8245 1.8245 3.8688 3.8688 3.9211 3.9211 4.2994 4.2994 4.4826 4.4826 4.8315 4.8315 4.9702 4.9702 5.1198 5.1198 5.2633 5.2633 5.3938 5.3938 5.7232 5.7232 6.0235 6.0235 6.4188 6.4188 7.7535 7.7535 9.2776 9.2776 10.1297 10.1297 10.2452 10.2452 12.8794 12.8794 14.2864 14.2864 k = 0.1860 0.4033 0.7875 ( 3218 PWs) bands (ev): 1.5213 1.5213 1.6738 1.6738 1.7953 1.7953 3.9469 3.9469 4.0019 4.0019 4.2815 4.2815 4.4916 4.4916 4.8359 4.8359 4.9798 4.9798 5.1303 5.1303 5.2555 5.2555 5.3938 5.3938 5.7151 5.7151 6.0802 6.0802 6.4831 6.4831 7.5729 7.5729 9.3934 9.3934 10.0990 10.0990 10.2127 10.2127 13.0009 13.0009 14.2614 14.2614 k = 0.1977 0.3881 0.7875 ( 3216 PWs) bands (ev): 1.4911 1.4911 1.6442 1.6442 1.7686 1.7686 4.0200 4.0200 4.0792 4.0792 4.2599 4.2599 4.5011 4.5011 4.8413 4.8413 4.9888 4.9888 5.1394 5.1394 5.2474 5.2474 5.3920 5.3920 5.7066 5.7066 6.1473 6.1473 6.5530 6.5530 7.3957 7.3957 9.5152 9.5152 10.0707 10.0707 10.1821 10.1821 13.1188 13.1188 14.2342 14.2342 k = 0.2093 0.3728 0.7875 ( 3214 PWs) bands (ev): 1.4639 1.4639 1.6173 1.6173 1.7444 1.7444 4.0881 4.0881 4.1525 4.1525 4.2343 4.2343 4.5111 4.5111 4.8478 4.8478 4.9972 4.9972 5.1469 5.1469 5.2391 5.2391 5.3884 5.3884 5.6976 5.6976 6.2249 6.2249 6.6284 6.6284 7.2238 7.2238 9.6417 9.6417 10.0450 10.0450 10.1535 10.1535 13.2307 13.2307 14.2028 14.2028 k = 0.2209 0.3576 0.7875 ( 3212 PWs) bands (ev): 1.4395 1.4395 1.5932 1.5932 1.7226 1.7226 4.1512 4.1512 4.2031 4.2031 4.2228 4.2228 4.5216 4.5216 4.8551 4.8551 5.0053 5.0053 5.1524 5.1524 5.2305 5.2305 5.3833 5.3833 5.6882 5.6882 6.3133 6.3133 6.7077 6.7077 7.0600 7.0600 9.7720 9.7720 10.0217 10.0217 10.1269 10.1269 13.3337 13.3337 14.1643 14.1643 k = 0.2326 0.3423 0.7875 ( 3212 PWs) bands (ev): 1.4180 1.4180 1.5719 1.5719 1.7033 1.7033 4.1685 4.1685 4.2093 4.2093 4.2876 4.2876 4.5326 4.5326 4.8633 4.8633 5.0129 5.0129 5.1559 5.1559 5.2216 5.2216 5.3766 5.3766 5.6784 5.6784 6.4120 6.4120 6.7760 6.7760 6.9202 6.9202 9.9048 9.9048 10.0008 10.0008 10.1031 10.1031 13.4228 13.4228 14.1164 14.1164 k = 0.2442 0.3271 0.7875 ( 3210 PWs) bands (ev): 1.3994 1.3994 1.5533 1.5533 1.6866 1.6866 4.1280 4.1280 4.2628 4.2628 4.3487 4.3487 4.5439 4.5439 4.8721 4.8721 5.0203 5.0203 5.1573 5.1573 5.2126 5.2126 5.3684 5.3684 5.6683 5.6683 6.5207 6.5207 6.7140 6.7140 6.9245 6.9245 9.9818 9.9818 10.0322 10.0322 10.0899 10.0899 13.4906 13.4906 14.0531 14.0531 k = 0.2558 0.3118 0.7875 ( 3210 PWs) bands (ev): 1.3837 1.3837 1.5375 1.5375 1.6724 1.6724 4.0816 4.0816 4.3118 4.3118 4.4059 4.4059 4.5556 4.5556 4.8814 4.8814 5.0274 5.0274 5.1569 5.1569 5.2034 5.2034 5.3589 5.3589 5.6579 5.6579 6.5775 6.5775 6.6393 6.6393 7.0174 7.0174 9.9657 9.9657 10.0504 10.0504 10.1894 10.1894 13.5237 13.5237 13.8834 13.8834 k = 0.2674 0.2966 0.7875 ( 3214 PWs) bands (ev): 1.3710 1.3710 1.5244 1.5244 1.6607 1.6607 4.0289 4.0289 4.3567 4.3567 4.4591 4.4591 4.5676 4.5676 4.8911 4.8911 5.0342 5.0342 5.1547 5.1547 5.1941 5.1941 5.3481 5.3481 5.6472 5.6472 6.4429 6.4429 6.7658 6.7658 7.1241 7.1241 9.9517 9.9517 10.0326 10.0326 10.3286 10.3286 13.5029 13.5029 13.7033 13.7033 k = 0.2791 0.2813 0.7875 ( 3212 PWs) bands (ev): 1.3612 1.3612 1.5142 1.5142 1.6516 1.6516 3.9694 3.9694 4.3980 4.3980 4.5085 4.5085 4.5799 4.5799 4.9010 4.9010 5.0410 5.0410 5.1511 5.1511 5.1848 5.1848 5.3361 5.3361 5.6364 5.6364 6.3158 6.3158 6.9006 6.9006 7.2387 7.2387 9.9398 9.9398 10.0147 10.0147 10.4706 10.4706 13.4171 13.4171 13.5254 13.5254 k = 0.2907 0.2661 0.7875 ( 3217 PWs) bands (ev): 1.3544 1.3544 1.5067 1.5067 1.6450 1.6450 3.9028 3.9028 4.4359 4.4359 4.5541 4.5541 4.5925 4.5925 4.9109 4.9109 5.0474 5.0474 5.1462 5.1462 5.1754 5.1754 5.3232 5.3232 5.6253 5.6253 6.1979 6.1979 7.0426 7.0426 7.3600 7.3600 9.9299 9.9299 9.9980 9.9980 10.6134 10.6134 13.2853 13.2853 13.3502 13.3502 k = 0.3023 0.2509 0.7875 ( 3211 PWs) bands (ev): 1.3505 1.3505 1.5019 1.5019 1.6409 1.6409 3.8288 3.8288 4.4708 4.4708 4.5956 4.5956 4.6063 4.6063 4.9207 4.9207 5.0535 5.0535 5.1403 5.1403 5.1662 5.1662 5.3094 5.3094 5.6141 5.6141 6.0898 6.0898 7.1913 7.1913 7.4873 7.4873 9.9220 9.9220 9.9824 9.9824 10.7556 10.7556 13.1348 13.1348 13.1779 13.1779 k = 0.3140 0.2356 0.7875 ( 3210 PWs) bands (ev): 1.3496 1.3496 1.5000 1.5000 1.6394 1.6394 3.7474 3.7474 4.5030 4.5030 4.6175 4.6175 4.6364 4.6364 4.9299 4.9299 5.0592 5.0592 5.1340 5.1340 5.1571 5.1571 5.2950 5.2950 5.6027 5.6027 5.9920 5.9920 7.3458 7.3458 7.6202 7.6202 9.9158 9.9158 9.9680 9.9680 10.8956 10.8956 12.9792 12.9792 13.0085 13.0085 k = 0.3256 0.2204 0.7875 ( 3205 PWs) bands (ev): 1.3516 1.3516 1.5007 1.5007 1.6405 1.6405 3.6588 3.6588 4.5329 4.5329 4.6310 4.6310 4.6721 4.6721 4.9384 4.9384 5.0640 5.0640 5.1275 5.1275 5.1483 5.1483 5.2802 5.2802 5.5913 5.5913 5.9042 5.9042 7.5057 7.5057 7.7583 7.7583 9.9111 9.9111 9.9548 9.9548 11.0311 11.0311 12.8233 12.8233 12.8423 12.8423 k = 0.3372 0.2051 0.7875 ( 3205 PWs) bands (ev): 1.3566 1.3566 1.5043 1.5043 1.6440 1.6440 3.5632 3.5632 4.5606 4.5606 4.6443 4.6443 4.7051 4.7051 4.9459 4.9459 5.0672 5.0672 5.1217 5.1217 5.1400 5.1400 5.2655 5.2655 5.5797 5.5797 5.8264 5.8264 7.6702 7.6702 7.9012 7.9012 9.9078 9.9078 9.9426 9.9426 11.1592 11.1592 12.6693 12.6693 12.6797 12.6797 k = 0.3488 0.1899 0.7875 ( 3207 PWs) bands (ev): 1.3646 1.3646 1.5106 1.5106 1.6502 1.6502 3.4611 3.4611 4.5863 4.5863 4.6577 4.6577 4.7357 4.7357 4.9520 4.9520 5.0680 5.0680 5.1172 5.1172 5.1325 5.1325 5.2511 5.2511 5.5682 5.5682 5.7580 5.7580 7.8389 7.8389 8.0485 8.0485 9.9052 9.9052 9.9314 9.9314 11.2757 11.2757 12.5167 12.5167 12.5222 12.5222 k = 0.3605 0.1746 0.7875 ( 3209 PWs) bands (ev): 1.3755 1.3755 1.5195 1.5195 1.6588 1.6588 3.3533 3.3533 4.6104 4.6104 4.6709 4.6709 4.7639 4.7639 4.9564 4.9564 5.0654 5.0654 5.1142 5.1142 5.1267 5.1267 5.2377 5.2377 5.5566 5.5566 5.6982 5.6982 8.0112 8.0112 8.1997 8.1997 9.9026 9.9026 9.9218 9.9218 11.3750 11.3750 12.3629 12.3629 12.3739 12.3739 k = 0.3721 0.1594 0.7875 ( 3203 PWs) bands (ev): 1.3893 1.3893 1.5312 1.5312 1.6700 1.6700 3.2404 3.2404 4.6329 4.6329 4.6842 4.6842 4.7899 4.7899 4.9592 4.9592 5.0596 5.0596 5.1101 5.1101 5.1249 5.1249 5.2259 5.2259 5.5451 5.5451 5.6464 5.6464 8.1864 8.1864 8.3543 8.3543 9.8978 9.8978 9.9149 9.9149 11.4506 11.4506 12.2117 12.2117 12.2320 12.2320 k = 0.3837 0.1441 0.7875 ( 3203 PWs) bands (ev): 1.4061 1.4061 1.5455 1.5455 1.6837 1.6837 3.1232 3.1232 4.6538 4.6538 4.6972 4.6972 4.8139 4.8139 4.9600 4.9600 5.0515 5.0515 5.1033 5.1033 5.1275 5.1275 5.2162 5.2162 5.5337 5.5337 5.6018 5.6018 8.3639 8.3639 8.5117 8.5117 9.8895 9.8895 9.9115 9.9115 11.4968 11.4968 12.0646 12.0646 12.0965 12.0965 k = 0.3953 0.1289 0.7875 ( 3201 PWs) bands (ev): 1.4259 1.4259 1.5625 1.5625 1.6999 1.6999 3.0025 3.0025 4.6732 4.6732 4.7099 4.7099 4.8361 4.8361 4.9592 4.9592 5.0419 5.0419 5.0948 5.0948 5.1324 5.1324 5.2089 5.2089 5.5225 5.5225 5.5637 5.5637 8.5429 8.5429 8.6713 8.6713 9.8787 9.8787 9.9097 9.9097 11.5109 11.5109 11.9224 11.9224 11.9685 11.9685 k = 0.4070 0.1136 0.7875 ( 3202 PWs) bands (ev): 1.4486 1.4486 1.5820 1.5820 1.7186 1.7186 2.8791 2.8791 4.6911 4.6911 4.7221 4.7221 4.8566 4.8566 4.9570 4.9570 5.0317 5.0317 5.0850 5.0850 5.1383 5.1383 5.2041 5.2041 5.5115 5.5115 5.5315 5.5315 8.7225 8.7225 8.8322 8.8322 9.8661 9.8661 9.9076 9.9076 11.4942 11.4942 11.7858 11.7858 11.8501 11.8501 k = 0.4186 0.0984 0.7875 ( 3203 PWs) bands (ev): 1.4742 1.4742 1.6039 1.6039 1.7398 1.7398 2.7538 2.7538 4.7075 4.7075 4.7337 4.7337 4.8755 4.8755 4.9539 4.9539 5.0212 5.0212 5.0742 5.0742 5.1448 5.1448 5.2014 5.2014 5.5003 5.5003 5.5050 5.5050 8.9015 8.9015 8.9931 8.9931 9.8517 9.8517 9.9039 9.9039 11.4516 11.4516 11.6554 11.6554 11.7437 11.7437 k = 0.4302 0.0831 0.7875 ( 3207 PWs) bands (ev): 1.5027 1.5027 1.6281 1.6281 1.7634 1.7634 2.6274 2.6274 4.7223 4.7223 4.7445 4.7445 4.8929 4.8929 4.9503 4.9503 5.0110 5.0110 5.0625 5.0625 5.1516 5.1516 5.2000 5.2000 5.4821 5.4821 5.4909 5.4909 9.0781 9.0781 9.1528 9.1528 9.8352 9.8352 9.8975 9.8975 11.3896 11.3896 11.5322 11.5322 11.6512 11.6512 k = 0.4419 0.0679 0.7875 ( 3213 PWs) bands (ev): 1.5341 1.5341 1.6544 1.6544 1.7894 1.7894 2.5005 2.5005 4.7353 4.7353 4.7541 4.7541 4.9084 4.9084 4.9469 4.9469 5.0017 5.0017 5.0503 5.0503 5.1584 5.1584 5.1992 5.1992 5.4649 5.4649 5.4810 5.4810 9.2500 9.2500 9.3090 9.3090 9.8162 9.8162 9.8871 9.8871 11.3162 11.3162 11.4176 11.4176 11.5729 11.5729 k = 0.4535 0.0526 0.7875 ( 3208 PWs) bands (ev): 1.5684 1.5684 1.6823 1.6823 1.8179 1.8179 2.3743 2.3743 4.7464 4.7464 4.7623 4.7623 4.9217 4.9217 4.9443 4.9443 4.9940 4.9940 5.0381 5.0381 5.1652 5.1652 5.1982 5.1982 5.4523 5.4523 5.4719 5.4719 9.4136 9.4136 9.4590 9.4590 9.7943 9.7943 9.8714 9.8714 11.2402 11.2402 11.3134 11.3134 11.5079 11.5079 k = 0.4651 0.0374 0.7875 ( 3210 PWs) bands (ev): 1.6056 1.6056 1.7108 1.7108 1.8488 1.8488 2.2500 2.2500 4.7552 4.7552 4.7688 4.7688 4.9312 4.9312 4.9433 4.9433 4.9892 4.9892 5.0262 5.0262 5.1720 5.1720 5.1966 5.1966 5.4440 5.4440 5.4635 5.4635 9.5628 9.5628 9.5988 9.5988 9.7698 9.7698 9.8491 9.8491 11.1700 11.1700 11.2218 11.2218 11.4558 11.4558 k = 0.4767 0.0222 0.7875 ( 3206 PWs) bands (ev): 1.6456 1.6456 1.7373 1.7373 1.8819 1.8819 2.1306 2.1306 4.7613 4.7613 4.7733 4.7733 4.9355 4.9355 4.9441 4.9441 4.9891 4.9891 5.0151 5.0151 5.1786 5.1786 5.1938 5.1938 5.4399 5.4399 5.4560 5.4560 9.6846 9.6846 9.7165 9.7165 9.7538 9.7538 9.8193 9.8193 11.1132 11.1132 11.1462 11.1462 11.4178 11.4178 k = 0.4884 0.0069 0.7875 ( 3208 PWs) bands (ev): 1.6885 1.6885 1.7539 1.7539 1.9172 1.9172 2.0245 2.0245 4.7646 4.7646 4.7756 4.7756 4.9369 4.9369 4.9440 4.9440 4.9941 4.9941 5.0056 5.0056 5.1850 5.1850 5.1897 5.1897 5.4396 5.4396 5.4495 5.4495 9.6948 9.6948 9.7753 9.7753 9.7959 9.7959 9.8364 9.8364 11.0748 11.0748 11.0908 11.0908 11.3971 11.3971 k = 0.5000-0.0083 0.7875 ( 3208 PWs) bands (ev): 1.7341 1.7341 1.7365 1.7365 1.9486 1.9486 1.9621 1.9621 4.7649 4.7649 4.7754 4.7754 4.9371 4.9371 4.9425 4.9425 4.9975 4.9975 5.0036 5.0036 5.1843 5.1843 5.1914 5.1914 5.4422 5.4422 5.4449 5.4449 9.6582 9.6582 9.7289 9.7289 9.8542 9.8542 9.9069 9.9069 11.0491 11.0491 11.0665 11.0665 11.3992 11.3992 k = 0.5000-0.0083 0.7875 ( 3208 PWs) bands (ev): 1.7341 1.7341 1.7365 1.7365 1.9486 1.9486 1.9621 1.9621 4.7649 4.7649 4.7754 4.7754 4.9371 4.9371 4.9425 4.9425 4.9975 4.9975 5.0036 5.0036 5.1843 5.1843 5.1914 5.1914 5.4422 5.4422 5.4449 5.4449 9.6582 9.6582 9.7289 9.7289 9.8542 9.8542 9.9069 9.9069 11.0491 11.0491 11.0665 11.0665 11.3992 11.3992 k = 0.5000-0.0203 0.7730 ( 3208 PWs) bands (ev): 1.6474 1.6474 1.8269 1.8269 1.8814 1.8814 2.0324 2.0324 4.7586 4.7586 4.7693 4.7693 4.9288 4.9288 4.9433 4.9433 4.9948 4.9948 5.0250 5.0250 5.1729 5.1729 5.2035 5.2035 5.4359 5.4359 5.4531 5.4531 9.5770 9.5770 9.6264 9.6264 9.9355 9.9355 10.0130 10.0130 10.9984 10.9984 11.0488 11.0488 11.4400 11.4400 k = 0.5000-0.0323 0.7584 ( 3216 PWs) bands (ev): 1.5608 1.5608 1.8097 1.8097 1.9219 1.9219 2.1104 2.1104 4.7451 4.7451 4.7567 4.7567 4.9130 4.9130 4.9481 4.9481 5.0061 5.0061 5.0498 5.0498 5.1619 5.1619 5.2157 5.2157 5.4297 5.4297 5.4645 5.4645 9.4923 9.4923 9.5290 9.5290 10.0169 10.0169 10.1227 10.1227 10.9426 10.9426 11.0198 11.0198 11.4950 11.4950 k = 0.5000-0.0442 0.7438 ( 3212 PWs) bands (ev): 1.4766 1.4766 1.7397 1.7397 2.0192 2.0192 2.1896 2.1896 4.7261 4.7261 4.7396 4.7396 4.8947 4.8947 4.9559 4.9559 5.0256 5.0256 5.0759 5.0759 5.1516 5.1516 5.2280 5.2280 5.4259 5.4259 5.4772 5.4772 9.4015 9.4015 9.4406 9.4406 10.0975 10.0975 10.2349 10.2349 10.8856 10.8856 10.9837 10.9837 11.5499 11.5499 k = 0.5000-0.0562 0.7293 ( 3216 PWs) bands (ev): 1.3950 1.3950 1.6714 1.6714 2.1186 2.1186 2.2700 2.2700 4.7033 4.7033 4.7196 4.7196 4.8762 4.8762 4.9656 4.9656 5.0485 5.0485 5.1024 5.1024 5.1428 5.1428 5.2401 5.2401 5.4246 5.4246 5.4910 5.4910 9.3063 9.3063 9.3599 9.3599 10.1766 10.1766 10.3492 10.3492 10.8288 10.8288 10.9440 10.9440 11.5733 11.5733 k = 0.5000-0.0682 0.7147 ( 3224 PWs) bands (ev): 1.3159 1.3159 1.6050 1.6050 2.2200 2.2200 2.3513 2.3513 4.6777 4.6777 4.6982 4.6982 4.8584 4.8584 4.9766 4.9766 5.0709 5.0709 5.1279 5.1279 5.1383 5.1383 5.2522 5.2522 5.4263 5.4263 5.5058 5.5058 9.2105 9.2105 9.2835 9.2835 10.2528 10.2528 10.4655 10.4655 10.7729 10.7729 10.9026 10.9026 11.5785 11.5785 k = 0.5000-0.0801 0.7002 ( 3224 PWs) bands (ev): 1.2394 1.2394 1.5406 1.5406 2.3233 2.3233 2.4332 2.4332 4.6502 4.6502 4.6762 4.6762 4.8413 4.8413 4.9882 4.9882 5.0856 5.0856 5.1409 5.1409 5.1556 5.1556 5.2643 5.2643 5.4312 5.4312 5.5213 5.5213 9.1156 9.1156 9.2099 9.2099 10.3246 10.3246 10.5838 10.5838 10.7185 10.7185 10.8608 10.8608 11.5647 11.5647 k = 0.5000-0.0921 0.6856 ( 3216 PWs) bands (ev): 1.1656 1.1656 1.4783 1.4783 2.4285 2.4285 2.5157 2.5157 4.6217 4.6217 4.6541 4.6541 4.8252 4.8252 5.0000 5.0000 5.0872 5.0872 5.1607 5.1607 5.1800 5.1800 5.2765 5.2765 5.4394 5.4394 5.5376 5.5376 9.0223 9.0223 9.1387 9.1387 10.3892 10.3892 10.6656 10.6656 10.7042 10.7042 10.8193 10.8193 11.5266 11.5266 k = 0.5000-0.1041 0.6710 ( 3212 PWs) bands (ev): 1.0945 1.0945 1.4180 1.4180 2.5353 2.5353 2.5984 2.5984 4.5927 4.5927 4.6322 4.6322 4.8096 4.8096 5.0118 5.0118 5.0815 5.0815 5.1888 5.1888 5.2031 5.2031 5.2891 5.2891 5.4510 5.4510 5.5545 5.5545 8.9308 8.9308 9.0698 9.0698 10.4433 10.4433 10.6147 10.6147 10.7785 10.7785 10.8262 10.8262 11.4602 11.4602 k = 0.5000-0.1160 0.6565 ( 3212 PWs) bands (ev): 1.0261 1.0261 1.3599 1.3599 2.6435 2.6435 2.6813 2.6813 4.5633 4.5633 4.6106 4.6106 4.7947 4.7947 5.0234 5.0234 5.0739 5.0739 5.2202 5.2202 5.2246 5.2246 5.3026 5.3026 5.4659 5.4659 5.5718 5.5718 8.8412 8.8412 9.0031 9.0031 10.4820 10.4820 10.5658 10.5658 10.7387 10.7387 10.9501 10.9501 11.3650 11.3650 k = 0.5000-0.1280 0.6419 ( 3208 PWs) bands (ev): 0.9604 0.9604 1.3040 1.3040 2.7512 2.7512 2.7656 2.7656 4.5341 4.5341 4.5896 4.5896 4.7804 4.7804 5.0340 5.0340 5.0665 5.0665 5.2443 5.2443 5.2533 5.2533 5.3174 5.3174 5.4837 5.4837 5.5894 5.5894 8.7537 8.7537 8.9386 8.9386 10.4988 10.4988 10.5192 10.5192 10.7003 10.7003 11.0757 11.0757 11.2437 11.2437 k = 0.5000-0.1400 0.6274 ( 3216 PWs) bands (ev): 0.8975 0.8975 1.2504 1.2504 2.8419 2.8419 2.8672 2.8672 4.5052 4.5052 4.5692 4.5692 4.7666 4.7666 5.0410 5.0410 5.0626 5.0626 5.2620 5.2620 5.2873 5.2873 5.3341 5.3341 5.5040 5.5040 5.6072 5.6072 8.6683 8.6683 8.8765 8.8765 10.4726 10.4726 10.4901 10.4901 10.6632 10.6632 11.1011 11.1011 11.2037 11.2037 k = 0.5000-0.1519 0.6128 ( 3208 PWs) bands (ev): 0.8374 0.8374 1.1991 1.1991 2.9229 2.9229 2.9785 2.9785 4.4769 4.4769 4.5495 4.5495 4.7533 4.7533 5.0391 5.0391 5.0676 5.0676 5.2781 5.2781 5.3219 5.3219 5.3533 5.3533 5.5266 5.5266 5.6253 5.6253 8.5851 8.5851 8.8166 8.8166 10.4294 10.4294 10.4478 10.4478 10.6276 10.6276 10.9440 10.9440 11.3327 11.3327 k = 0.5000-0.1639 0.5982 ( 3200 PWs) bands (ev): 0.7801 0.7801 1.1500 1.1500 3.0017 3.0017 3.0912 3.0912 4.4493 4.4493 4.5308 4.5308 4.7406 4.7406 5.0324 5.0324 5.0777 5.0777 5.2928 5.2928 5.3569 5.3569 5.3752 5.3752 5.5508 5.5508 5.6434 5.6434 8.5041 8.5041 8.7591 8.7591 10.3722 10.3722 10.3887 10.3887 10.5937 10.5937 10.7769 10.7769 11.4637 11.4637 k = 0.5000-0.1759 0.5837 ( 3204 PWs) bands (ev): 0.7256 0.7256 1.1034 1.1034 3.0783 3.0783 3.2045 3.2045 4.4225 4.4225 4.5129 4.5129 4.7283 4.7283 5.0244 5.0244 5.0890 5.0890 5.3063 5.3063 5.3918 5.3918 5.4002 5.4002 5.5763 5.5763 5.6615 5.6615 8.4255 8.4255 8.7041 8.7041 10.2699 10.2699 10.3469 10.3469 10.5611 10.5611 10.6049 10.6049 11.5963 11.5963 k = 0.5000-0.1878 0.5691 ( 3202 PWs) bands (ev): 0.6740 0.6740 1.0591 1.0591 3.1523 3.1523 3.3180 3.3180 4.3967 4.3967 4.4957 4.4957 4.7166 4.7166 5.0165 5.0165 5.1006 5.1006 5.3191 5.3191 5.4269 5.4269 5.4286 5.4286 5.6028 5.6028 5.6797 5.6797 8.3492 8.3492 8.6514 8.6514 10.1451 10.1451 10.3009 10.3009 10.4352 10.4352 10.5310 10.5310 11.7305 11.7305 k = 0.5000-0.1998 0.5546 ( 3206 PWs) bands (ev): 0.6252 0.6252 1.0172 1.0172 3.2235 3.2235 3.4311 3.4311 4.3719 4.3719 4.4797 4.4797 4.7055 4.7055 5.0087 5.0087 5.1123 5.1123 5.3311 5.3311 5.4607 5.4607 5.4619 5.4619 5.6302 5.6302 5.6975 5.6975 8.2756 8.2756 8.6013 8.6013 10.0047 10.0047 10.2086 10.2086 10.3131 10.3131 10.5020 10.5020 11.8662 11.8662 k = 0.5000-0.2118 0.5400 ( 3206 PWs) bands (ev): 0.5793 0.5793 0.9778 0.9778 3.2913 3.2913 3.5435 3.5435 4.3482 4.3482 4.4646 4.4646 4.6949 4.6949 5.0011 5.0011 5.1238 5.1238 5.3427 5.3427 5.4962 5.4962 5.4971 5.4971 5.6584 5.6584 5.7151 5.7151 8.2046 8.2046 8.5536 8.5536 9.8542 9.8542 10.0458 10.0458 10.2636 10.2636 10.4749 10.4749 12.0033 12.0033 k = 0.5000-0.2237 0.5254 ( 3204 PWs) bands (ev): 0.5363 0.5363 0.9408 0.9408 3.3553 3.3553 3.6545 3.6545 4.3258 4.3258 4.4507 4.4507 4.6849 4.6849 4.9940 4.9940 5.1351 5.1351 5.3537 5.3537 5.5301 5.5301 5.5377 5.5377 5.6874 5.6874 5.7326 5.7326 8.1363 8.1363 8.5085 8.5085 9.6977 9.6977 9.8714 9.8714 10.2296 10.2296 10.4494 10.4494 12.1416 12.1416 k = 0.5000-0.2357 0.5109 ( 3202 PWs) bands (ev): 0.4962 0.4962 0.9063 0.9063 3.4152 3.4152 3.7635 3.7635 4.3046 4.3046 4.4380 4.4380 4.6754 4.6754 4.9872 4.9872 5.1461 5.1461 5.3644 5.3644 5.5630 5.5630 5.5824 5.5824 5.7175 5.7175 5.7498 5.7498 8.0711 8.0711 8.4659 8.4659 9.5384 9.5384 9.6972 9.6972 10.2002 10.2002 10.4258 10.4258 12.2811 12.2811 k = 0.5000-0.2477 0.4963 ( 3208 PWs) bands (ev): 0.4590 0.4590 0.8743 0.8743 3.4707 3.4707 3.8695 3.8695 4.2848 4.2848 4.4265 4.4265 4.6666 4.6666 4.9809 4.9809 5.1568 5.1568 5.3746 5.3746 5.5948 5.5948 5.6307 5.6307 5.7493 5.7493 5.7666 5.7666 8.0090 8.0090 8.4257 8.4257 9.3785 9.3785 9.5260 9.5260 10.1736 10.1736 10.4039 10.4039 12.4215 12.4215 k = 0.5000-0.2596 0.4818 ( 3204 PWs) bands (ev): 0.4248 0.4248 0.8448 0.8448 3.5216 3.5216 3.9716 3.9716 4.2663 4.2663 4.4167 4.4167 4.6585 4.6585 4.9750 4.9750 5.1671 5.1671 5.3845 5.3845 5.6252 5.6252 5.6810 5.6810 5.7831 5.7831 5.7844 5.7844 7.9502 7.9502 8.3881 8.3881 9.2200 9.2200 9.3594 9.3594 10.1495 10.1495 10.3837 10.3837 12.5625 12.5625 k = 0.5000-0.2716 0.4672 ( 3200 PWs) bands (ev): 0.3935 0.3935 0.8178 0.8178 3.5677 3.5677 4.0683 4.0683 4.2495 4.2495 4.4090 4.4090 4.6509 4.6509 4.9696 4.9696 5.1770 5.1770 5.3941 5.3941 5.6536 5.6536 5.7306 5.7306 5.7993 5.7993 5.8248 5.8248 7.8951 7.8951 8.3527 8.3527 9.0648 9.0648 9.1985 9.1985 10.1277 10.1277 10.3654 10.3654 12.7037 12.7037 k = 0.5000-0.2836 0.4526 ( 3200 PWs) bands (ev): 0.3651 0.3651 0.7934 0.7934 3.6089 3.6089 4.1575 4.1575 4.2340 4.2340 4.4044 4.4044 4.6440 4.6440 4.9646 4.9646 5.1865 5.1865 5.4034 5.4034 5.6800 5.6800 5.7760 5.7760 5.8152 5.8152 5.8739 5.8739 7.8437 7.8437 8.3194 8.3194 8.9145 8.9145 9.0446 9.0446 10.1081 10.1081 10.3488 10.3488 12.8448 12.8448 k = 0.5000-0.2955 0.4381 ( 3202 PWs) bands (ev): 0.3398 0.3398 0.7715 0.7715 3.6453 3.6453 4.2199 4.2199 4.2353 4.2353 4.4058 4.4058 4.6378 4.6378 4.9602 4.9602 5.1955 5.1955 5.4123 5.4123 5.7038 5.7038 5.8156 5.8156 5.8306 5.8306 5.9320 5.9320 7.7966 7.7966 8.2875 8.2875 8.7712 8.7712 8.8989 8.8989 10.0906 10.0906 10.3339 10.3339 12.9850 12.9850 k = 0.5000-0.3075 0.4235 ( 3206 PWs) bands (ev): 0.3174 0.3174 0.7521 0.7521 3.6769 3.6769 4.2076 4.2076 4.2930 4.2930 4.4206 4.4206 4.6323 4.6323 4.9562 4.9562 5.2040 5.2040 5.4208 5.4208 5.7248 5.7248 5.8454 5.8454 5.8507 5.8507 5.9965 5.9965 7.7538 7.7538 8.2562 8.2562 8.6377 8.6377 8.7631 8.7631 10.0753 10.0753 10.3208 10.3208 13.1235 13.1235 k = 0.5000-0.3195 0.4090 ( 3208 PWs) bands (ev): 0.2979 0.2979 0.7354 0.7354 3.7038 3.7038 4.1968 4.1968 4.3225 4.3225 4.4560 4.4560 4.6275 4.6275 4.9527 4.9527 5.2119 5.2119 5.4288 5.4288 5.7430 5.7430 5.8596 5.8596 5.8826 5.8826 6.0638 6.0638 7.7158 7.7158 8.2231 8.2231 8.5179 8.5179 8.6389 8.6389 10.0620 10.0620 10.3095 10.3095 13.2588 13.2588 k = 0.5000-0.3314 0.3944 ( 3208 PWs) bands (ev): 0.2815 0.2815 0.7211 0.7211 3.7264 3.7264 4.1876 4.1876 4.3322 4.3322 4.5024 4.5024 4.6235 4.6235 4.9497 4.9497 5.2191 5.2191 5.4362 5.4362 5.7581 5.7581 5.8727 5.8727 5.9120 5.9120 6.1307 6.1307 7.6829 7.6829 8.1846 8.1846 8.4179 8.4179 8.5282 8.5282 10.0507 10.0507 10.2999 10.2999 13.3888 13.3888 k = 0.5000-0.3434 0.3798 ( 3208 PWs) bands (ev): 0.2680 0.2680 0.7095 0.7095 3.7445 3.7445 4.1801 4.1801 4.3346 4.3346 4.5468 4.5468 4.6201 4.6201 4.9473 4.9473 5.2253 5.2253 5.4428 5.4428 5.7703 5.7703 5.8842 5.8842 5.9384 5.9384 6.1936 6.1936 7.6555 7.6555 8.1366 8.1366 8.3444 8.3444 8.4334 8.4334 10.0416 10.0416 10.2920 10.2920 13.5099 13.5099 k = 0.5000-0.3554 0.3653 ( 3212 PWs) bands (ev): 0.2575 0.2575 0.7005 0.7005 3.7583 3.7583 4.1742 4.1742 4.3346 4.3346 4.5836 4.5836 4.6176 4.6176 4.9454 4.9454 5.2304 5.2304 5.4483 5.4483 5.7795 5.7795 5.8938 5.8938 5.9611 5.9611 6.2489 6.2489 7.6338 7.6338 8.0821 8.0821 8.2975 8.2975 8.3572 8.3572 10.0344 10.0344 10.2859 10.2859 13.6173 13.6173 k = 0.5000-0.3674 0.3507 ( 3218 PWs) bands (ev): 0.2500 0.2500 0.6940 0.6940 3.7681 3.7681 4.1699 4.1699 4.3339 4.3339 4.6099 4.6099 4.6164 4.6164 4.9440 4.9440 5.2342 5.2342 5.4524 5.4524 5.7861 5.7861 5.9010 5.9010 5.9785 5.9785 6.2926 6.2926 7.6181 7.6181 8.0323 8.0323 8.2684 8.2684 8.3032 8.3032 10.0293 10.0293 10.2816 10.2816 13.7039 13.7039 k = 0.5000-0.3793 0.3362 ( 3218 PWs) bands (ev): 0.2455 0.2455 0.6901 0.6901 3.7740 3.7740 4.1673 4.1673 4.3334 4.3334 4.6141 4.6141 4.6276 4.6276 4.9432 4.9432 5.2366 5.2366 5.4550 5.4550 5.7899 5.7899 5.9054 5.9054 5.9897 5.9897 6.3208 6.3208 7.6085 7.6085 7.9982 7.9982 8.2480 8.2480 8.2752 8.2752 10.0263 10.0263 10.2790 10.2790 13.7614 13.7614 k = 0.5000-0.3913 0.3216 ( 3222 PWs) bands (ev): 0.2440 0.2440 0.6888 0.6888 3.7760 3.7760 4.1665 4.1665 4.3331 4.3331 4.6137 4.6137 4.6330 4.6330 4.9428 4.9428 5.2374 5.2374 5.4559 5.4559 5.7911 5.7911 5.9069 5.9069 5.9935 5.9935 6.3306 6.3306 7.6053 7.6053 7.9861 7.9861 8.2394 8.2394 8.2678 8.2678 10.0253 10.0253 10.2781 10.2781 13.7816 13.7816 k = 1.0000-0.0100 0.0082 ( 3222 PWs) bands (ev): 2.1151 2.1151 2.3183 2.3183 2.3396 2.3396 2.5216 2.5216 3.7087 3.7087 4.2750 4.2750 4.3436 4.3436 4.3506 4.3506 4.7572 4.7572 4.9407 4.9407 4.9903 4.9903 5.3670 5.3670 5.7923 5.7923 5.8539 5.8539 5.9926 5.9926 7.2456 7.2456 11.8019 11.8019 11.9692 11.9692 12.1488 12.1488 12.1944 12.1944 13.0334 13.0334 k = 1.0000 0.0014 0.0220 ( 3224 PWs) bands (ev): 2.1166 2.1166 2.3193 2.3193 2.3406 2.3406 2.5227 2.5227 3.6822 3.6822 4.2722 4.2722 4.3510 4.3510 4.3704 4.3704 4.7576 4.7576 4.9401 4.9401 4.9904 4.9904 5.3667 5.3667 5.7921 5.7921 5.8539 5.8539 5.9926 5.9926 7.2499 7.2499 11.7912 11.7912 11.9528 11.9528 12.1322 12.1322 12.1734 12.1734 13.0578 13.0578 k = 1.0000 0.0128 0.0359 ( 3222 PWs) bands (ev): 2.1210 2.1210 2.3223 2.3223 2.3436 2.3436 2.5261 2.5261 3.6120 3.6120 4.2699 4.2699 4.3522 4.3522 4.4355 4.4355 4.7589 4.7589 4.9385 4.9385 4.9910 4.9910 5.3661 5.3661 5.7915 5.7915 5.8537 5.8537 5.9929 5.9929 7.2626 7.2626 11.7595 11.7595 11.9058 11.9058 12.0846 12.0846 12.1165 12.1165 13.1249 13.1249 k = 1.0000 0.0242 0.0498 ( 3226 PWs) bands (ev): 2.1285 2.1285 2.3272 2.3272 2.3486 2.3486 2.5317 2.5317 3.5148 3.5148 4.2702 4.2702 4.3543 4.3543 4.5200 4.5200 4.7611 4.7611 4.9357 4.9357 4.9918 4.9918 5.3649 5.3649 5.7905 5.7905 5.8535 5.8535 5.9933 5.9933 7.2841 7.2841 11.7086 11.7086 11.8335 11.8335 12.0116 12.0116 12.0360 12.0360 13.2222 13.2222 k = 1.0000 0.0356 0.0636 ( 3230 PWs) bands (ev): 2.1389 2.1389 2.3341 2.3341 2.3555 2.3555 2.5395 2.5395 3.4024 3.4024 4.2723 4.2723 4.3572 4.3572 4.6124 4.6124 4.7639 4.7639 4.9318 4.9318 4.9930 4.9930 5.3632 5.3632 5.7891 5.7891 5.8531 5.8531 5.9940 5.9940 7.3148 7.3148 11.6408 11.6408 11.7425 11.7425 11.9195 11.9195 11.9420 11.9420 13.3393 13.3393 k = 1.0000 0.0470 0.0775 ( 3230 PWs) bands (ev): 2.1523 2.1523 2.3430 2.3430 2.3645 2.3645 2.5495 2.5495 3.2814 3.2814 4.2756 4.2756 4.3610 4.3610 4.7062 4.7062 4.7679 4.7679 4.9269 4.9269 4.9946 4.9946 5.3612 5.3612 5.7873 5.7873 5.8525 5.8525 5.9948 5.9948 7.3549 7.3549 11.5592 11.5592 11.6383 11.6383 11.8140 11.8140 11.8405 11.8405 13.4696 13.4696 k = 1.0000 0.0584 0.0914 ( 3226 PWs) bands (ev): 2.1687 2.1687 2.3538 2.3538 2.3753 2.3753 2.5618 2.5618 3.1553 3.1553 4.2800 4.2800 4.3656 4.3656 4.7728 4.7728 4.7974 4.7974 4.9211 4.9211 4.9964 4.9964 5.3587 5.3587 5.7851 5.7851 5.8517 5.8517 5.9959 5.9959 7.4050 7.4050 11.4663 11.4663 11.5255 11.5255 11.6994 11.6994 11.7348 11.7348 13.6090 13.6090 k = 1.0000 0.0698 0.1052 ( 3230 PWs) bands (ev): 2.1880 2.1880 2.3666 2.3666 2.3882 2.3882 2.5762 2.5762 3.0264 3.0264 4.2853 4.2853 4.3709 4.3709 4.7784 4.7784 4.8822 4.8822 4.9158 4.9158 4.9986 4.9986 5.3558 5.3558 5.7827 5.7827 5.8508 5.8508 5.9973 5.9973 7.4656 7.4656 11.3644 11.3644 11.4078 11.4078 11.5788 11.5788 11.6269 11.6269 13.7553 13.7553 k = 1.0000 0.0812 0.1191 ( 3234 PWs) bands (ev): 2.2104 2.2104 2.3813 2.3813 2.4029 2.4029 2.5928 2.5928 2.8958 2.8958 4.2915 4.2915 4.3771 4.3771 4.7849 4.7849 4.9036 4.9036 4.9664 4.9664 5.0011 5.0011 5.3524 5.3524 5.7799 5.7799 5.8496 5.8496 5.9992 5.9992 7.5370 7.5370 11.2544 11.2544 11.2887 11.2887 11.4542 11.4542 11.5178 11.5178 13.9069 13.9069 k = 1.0000 0.0926 0.1330 ( 3226 PWs) bands (ev): 2.2356 2.2356 2.3978 2.3978 2.4196 2.4196 2.6116 2.6116 2.7644 2.7644 4.2987 4.2987 4.3841 4.3841 4.7923 4.7923 4.8950 4.8950 5.0040 5.0040 5.0384 5.0384 5.3486 5.3486 5.7769 5.7769 5.8483 5.8483 6.0015 6.0015 7.6196 7.6196 11.1367 11.1367 11.1712 11.1712 11.3272 11.3272 11.4082 11.4082 14.0629 14.0629 k = 1.0000 0.1040 0.1468 ( 3234 PWs) bands (ev): 2.2639 2.2639 2.4163 2.4163 2.4382 2.4382 2.6272 2.6272 2.6382 2.6382 4.3066 4.3066 4.3919 4.3919 4.8004 4.8004 4.8847 4.8847 5.0072 5.0072 5.1027 5.1027 5.3444 5.3444 5.7736 5.7736 5.8466 5.8466 6.0042 6.0042 7.7133 7.7133 11.0133 11.0133 11.0558 11.0558 11.1990 11.1990 11.2987 11.2987 14.2226 14.2226 k = 1.0000 0.1154 0.1607 ( 3234 PWs) bands (ev): 2.2950 2.2950 2.4366 2.4366 2.4586 2.4586 2.5010 2.5010 2.6562 2.6562 4.3154 4.3154 4.4004 4.4004 4.8094 4.8094 4.8734 4.8734 5.0107 5.0107 5.1587 5.1587 5.3398 5.3398 5.7702 5.7702 5.8448 5.8448 6.0075 6.0075 7.8181 7.8181 10.8870 10.8870 10.9414 10.9414 11.0702 11.0702 11.1898 11.1898 14.3857 14.3857 k = 0.0000 0.6473 0.7875 ( 3234 PWs) bands (ev): 2.2950 2.2950 2.4366 2.4366 2.4586 2.4586 2.5010 2.5010 2.6562 2.6562 4.3154 4.3154 4.4004 4.4004 4.8094 4.8094 4.8734 4.8734 5.0107 5.0107 5.1587 5.1587 5.3398 5.3398 5.7702 5.7702 5.8448 5.8448 6.0075 6.0075 7.8181 7.8181 10.8870 10.8870 10.9414 10.9414 11.0702 11.0702 11.1898 11.1898 14.3857 14.3857 k = 0.0116 0.6501 0.7729 ( 3240 PWs) bands (ev): 2.2745 2.2745 2.4319 2.4319 2.4354 2.4354 2.5002 2.5002 2.6930 2.6930 4.3201 4.3201 4.4050 4.4050 4.8150 4.8150 4.8672 4.8672 5.0128 5.0128 5.1855 5.1855 5.3372 5.3372 5.7683 5.7683 5.8439 5.8439 6.0105 6.0105 7.8776 7.8776 10.6930 10.6930 10.9807 10.9807 11.0170 11.0170 11.1489 11.1489 14.4447 14.4447 k = 0.0233 0.6530 0.7584 ( 3244 PWs) bands (ev): 2.2204 2.2204 2.3671 2.3671 2.3965 2.3965 2.5866 2.5866 2.7602 2.7602 4.3246 4.3246 4.4093 4.4093 4.8218 4.8218 4.8612 4.8612 5.0154 5.0154 5.2114 5.2114 5.3342 5.3342 5.7663 5.7663 5.8433 5.8433 6.0159 6.0159 7.9402 7.9402 10.4725 10.4725 10.9321 10.9321 11.0168 11.0168 11.1762 11.1762 14.4618 14.4618 k = 0.0349 0.6559 0.7438 ( 3244 PWs) bands (ev): 2.1603 2.1603 2.3034 2.3034 2.3488 2.3488 2.6830 2.6830 2.8393 2.8393 4.3289 4.3289 4.4136 4.4136 4.8298 4.8298 4.8554 4.8554 5.0187 5.0187 5.2362 5.2362 5.3310 5.3310 5.7643 5.7643 5.8430 5.8430 6.0239 6.0239 8.0058 8.0058 10.2516 10.2516 10.8711 10.8711 10.9781 10.9781 11.2624 11.2624 14.4558 14.4558 k = 0.0465 0.6588 0.7292 ( 3232 PWs) bands (ev): 2.0999 2.0999 2.2420 2.2420 2.2987 2.2987 2.7829 2.7829 2.9235 2.9235 4.3330 4.3330 4.4179 4.4179 4.8391 4.8391 4.8499 4.8499 5.0225 5.0225 5.2596 5.2596 5.3276 5.3276 5.7623 5.7623 5.8430 5.8430 6.0348 6.0348 8.0741 8.0741 10.0326 10.0326 10.8117 10.8117 10.9293 10.9293 11.3640 11.3640 14.4380 14.4380 k = 0.0581 0.6617 0.7146 ( 3234 PWs) bands (ev): 2.0407 2.0407 2.1827 2.1827 2.2485 2.2485 2.8846 2.8846 3.0104 3.0104 4.3365 4.3365 4.4219 4.4219 4.8447 4.8447 4.8494 4.8494 5.0268 5.0268 5.2813 5.2813 5.3237 5.3237 5.7602 5.7602 5.8436 5.8436 6.0488 6.0488 8.1445 8.1445 9.8170 9.8170 10.7544 10.7544 10.8792 10.8792 11.4712 11.4712 14.4139 14.4139 k = 0.0698 0.6645 0.7001 ( 3228 PWs) bands (ev): 1.9833 1.9833 2.1258 2.1258 2.1993 2.1993 2.9870 2.9870 3.0987 3.0987 4.3394 4.3394 4.4261 4.4261 4.8401 4.8401 4.8607 4.8607 5.0317 5.0317 5.3012 5.3012 5.3198 5.3198 5.7580 5.7580 5.8450 5.8450 6.0660 6.0660 8.2160 8.2160 9.6065 9.6065 10.6995 10.6995 10.8297 10.8297 11.5819 11.5819 14.3863 14.3863 k = 0.0814 0.6674 0.6855 ( 3226 PWs) bands (ev): 1.9280 1.9280 2.0713 2.0713 2.1516 2.1516 3.0896 3.0896 3.1879 3.1879 4.3415 4.3415 4.4302 4.4302 4.8359 4.8359 4.8729 4.8729 5.0374 5.0374 5.3140 5.3140 5.3206 5.3206 5.7557 5.7557 5.8477 5.8477 6.0867 6.0867 8.2862 8.2862 9.4037 9.4037 10.6469 10.6469 10.7814 10.7814 11.6954 11.6954 14.3571 14.3571 k = 0.0930 0.6703 0.6709 ( 3226 PWs) bands (ev): 1.8749 1.8749 2.0192 2.0192 2.1056 2.1056 3.1918 3.1918 3.2775 3.2775 4.3425 4.3425 4.4346 4.4346 4.8324 4.8324 4.8857 4.8857 5.0437 5.0437 5.3100 5.3100 5.3361 5.3361 5.7531 5.7531 5.8522 5.8522 6.1110 6.1110 8.3499 8.3499 9.2142 9.2142 10.5968 10.5968 10.7346 10.7346 11.8113 11.8113 14.3272 14.3272 k = 0.1047 0.6732 0.6563 ( 3226 PWs) bands (ev): 1.8242 1.8242 1.9695 1.9695 2.0615 2.0615 3.2930 3.2930 3.3671 3.3671 4.3420 4.3420 4.4393 4.4393 4.8297 4.8297 4.8990 4.8990 5.0510 5.0510 5.3050 5.3050 5.3502 5.3502 5.7500 5.7500 5.8593 5.8593 6.1391 6.1391 8.3946 8.3946 9.0508 9.0508 10.5491 10.5491 10.6895 10.6895 11.9293 11.9293 14.2974 14.2974 k = 0.1163 0.6760 0.6417 ( 3222 PWs) bands (ev): 1.7760 1.7760 1.9223 1.9223 2.0195 2.0195 3.3926 3.3926 3.4565 3.4565 4.3398 4.3398 4.4443 4.4443 4.8278 4.8278 4.9125 4.9125 5.0594 5.0594 5.2996 5.2996 5.3623 5.3623 5.7464 5.7464 5.8700 5.8700 6.1712 6.1712 8.3922 8.3922 8.9418 8.9418 10.5038 10.5038 10.6461 10.6461 12.0491 12.0491 14.2681 14.2681 k = 0.1279 0.6789 0.6272 ( 3219 PWs) bands (ev): 1.7304 1.7304 1.8776 1.8776 1.9796 1.9796 3.4899 3.4899 3.5452 3.5452 4.3355 4.3355 4.4500 4.4500 4.8268 4.8268 4.9259 4.9259 5.0687 5.0687 5.2939 5.2939 5.3725 5.3725 5.7420 5.7420 5.8849 5.8849 6.2076 6.2076 8.3140 8.3140 8.9162 8.9162 10.4611 10.4611 10.6045 10.6045 12.1705 12.1705 14.2396 14.2396 k = 0.1395 0.6818 0.6126 ( 3219 PWs) bands (ev): 1.6873 1.6873 1.8355 1.8355 1.9418 1.9418 3.5843 3.5843 3.6332 3.6332 4.3288 4.3288 4.4561 4.4561 4.8268 4.8268 4.9389 4.9389 5.0790 5.0790 5.2878 5.2878 5.3806 5.3806 5.7370 5.7370 5.9052 5.9052 6.2484 6.2484 8.1756 8.1756 8.9586 8.9586 10.4208 10.4208 10.5648 10.5648 12.2932 12.2932 14.2121 14.2121 k = 0.1512 0.6847 0.5980 ( 3219 PWs) bands (ev): 1.6469 1.6469 1.7959 1.7959 1.9063 1.9063 3.6750 3.6750 3.7200 3.7200 4.3195 4.3195 4.4630 4.4630 4.8279 4.8279 4.9513 4.9513 5.0900 5.0900 5.2814 5.2814 5.3867 5.3867 5.7311 5.7311 5.9317 5.9317 6.2939 6.2939 8.0101 8.0101 9.0360 9.0360 10.3829 10.3829 10.5269 10.5269 12.4169 12.4169 14.1858 14.1858 k = 0.1628 0.6875 0.5834 ( 3223 PWs) bands (ev): 1.6091 1.6091 1.7589 1.7589 1.8731 1.8731 3.7617 3.7617 3.8053 3.8053 4.3071 4.3071 4.4704 4.4704 4.8300 4.8300 4.9629 4.9629 5.1015 5.1015 5.2746 5.2746 5.3909 5.3909 5.7245 5.7245 5.9655 5.9655 6.3444 6.3444 7.8351 7.8351 9.1312 9.1312 10.3475 10.3475 10.4909 10.4909 12.5411 12.5411 14.1604 14.1604 k = 0.1744 0.6904 0.5689 ( 3229 PWs) bands (ev): 1.5740 1.5740 1.7245 1.7245 1.8422 1.8422 3.8439 3.8439 3.8883 3.8883 4.2916 4.2916 4.4785 4.4785 4.8331 4.8331 4.9737 4.9737 5.1131 5.1131 5.2676 5.2676 5.3932 5.3932 5.7173 5.7173 6.0075 6.0075 6.4001 6.4001 7.6582 7.6582 9.2369 9.2369 10.3146 10.3146 10.4568 10.4568 12.6652 12.6652 14.1360 14.1360 k = 0.1860 0.6933 0.5543 ( 3229 PWs) bands (ev): 1.5417 1.5417 1.6927 1.6927 1.8136 1.8136 3.9217 3.9217 3.9685 3.9685 4.2725 4.2725 4.4872 4.4872 4.8374 4.8374 4.9836 4.9836 5.1243 5.1243 5.2603 5.2603 5.3937 5.3937 5.7094 5.7094 6.0585 6.0585 6.4612 6.4612 7.4828 7.4828 9.3497 9.3497 10.2841 10.2841 10.4246 10.4246 12.7887 12.7887 14.1121 14.1121 k = 0.1977 0.6962 0.5397 ( 3227 PWs) bands (ev): 1.5121 1.5121 1.6636 1.6636 1.7874 1.7874 3.9949 3.9949 4.0452 4.0452 4.2497 4.2497 4.4963 4.4963 4.8427 4.8427 4.9928 4.9928 5.1345 5.1345 5.2527 5.2527 5.3925 5.3925 5.7011 5.7011 6.1193 6.1193 6.5279 6.5279 7.3111 7.3111 9.4681 9.4681 10.2560 10.2560 10.3944 10.3944 12.9103 12.9103 14.0879 14.0879 k = 0.2093 0.6991 0.5251 ( 3223 PWs) bands (ev): 1.4852 1.4852 1.6371 1.6371 1.7635 1.7635 4.0635 4.0635 4.1178 4.1178 4.2231 4.2231 4.5060 4.5060 4.8490 4.8490 5.0014 5.0014 5.1433 5.1433 5.2450 5.2450 5.3896 5.3896 5.6923 5.6923 6.1903 6.1903 6.5999 6.5999 7.1446 7.1446 9.5909 9.5909 10.2303 10.2303 10.3661 10.3661 13.0290 13.0290 14.0623 14.0623 k = 0.2209 0.7019 0.5105 ( 3219 PWs) bands (ev): 1.4612 1.4612 1.6132 1.6132 1.7421 1.7421 4.1270 4.1270 4.1786 4.1786 4.2002 4.2002 4.5162 4.5162 4.8561 4.8561 5.0094 5.0094 5.1503 5.1503 5.2370 5.2370 5.3851 5.3851 5.6831 5.6831 6.2716 6.2716 6.6763 6.6763 6.9856 6.9856 9.7175 9.7175 10.2070 10.2070 10.3398 10.3398 13.1427 13.1427 14.0335 14.0335 k = 0.2326 0.7048 0.4960 ( 3217 PWs) bands (ev): 1.4399 1.4399 1.5921 1.5921 1.7230 1.7230 4.1509 4.1509 4.1880 4.1880 4.2547 4.2547 4.5267 4.5267 4.8639 4.8639 5.0169 5.0169 5.1553 5.1553 5.2287 5.2287 5.3790 5.3790 5.6735 5.6735 6.3631 6.3631 6.7430 6.7430 6.8489 6.8489 9.8470 9.8470 10.1860 10.1860 10.3158 10.3158 13.2488 13.2488 13.9910 13.9910 k = 0.2442 0.7077 0.4814 ( 3220 PWs) bands (ev): 1.4215 1.4215 1.5735 1.5735 1.7064 1.7064 4.1099 4.1099 4.2419 4.2419 4.3154 4.3154 4.5376 4.5376 4.8725 4.8725 5.0241 5.0241 5.1584 5.1584 5.2203 5.2203 5.3715 5.3715 5.6636 5.6636 6.4646 6.4646 6.6643 6.6643 6.8710 6.8710 9.9782 9.9782 10.1673 10.1673 10.2950 10.2950 13.3430 13.3430 13.8225 13.8225 k = 0.2558 0.7106 0.4668 ( 3216 PWs) bands (ev): 1.4059 1.4059 1.5577 1.5577 1.6922 1.6922 4.0621 4.0621 4.2920 4.2920 4.3727 4.3727 4.5489 4.5489 4.8815 4.8815 5.0311 5.0311 5.1595 5.1595 5.2117 5.2117 5.3627 5.3627 5.6534 5.6534 6.5294 6.5294 6.5758 6.5758 6.9634 6.9634 10.1062 10.1062 10.1511 10.1511 10.2814 10.2814 13.4146 13.4146 13.6606 13.6606 k = 0.2674 0.7134 0.4522 ( 3211 PWs) bands (ev): 1.3932 1.3932 1.5445 1.5445 1.6805 1.6805 4.0077 4.0077 4.3381 4.3381 4.4263 4.4263 4.5605 4.5605 4.8910 4.8910 5.0378 5.0378 5.1588 5.1588 5.2031 5.2031 5.3526 5.3526 5.6430 5.6430 6.3995 6.3995 6.6954 6.6954 7.0659 7.0659 10.1362 10.1362 10.2002 10.2002 10.3064 10.3064 13.4075 13.4075 13.5585 13.5585 k = 0.2791 0.7163 0.4377 ( 3206 PWs) bands (ev): 1.3833 1.3833 1.5340 1.5340 1.6712 1.6712 3.9466 3.9466 4.3805 4.3805 4.4762 4.4762 4.5724 4.5724 4.9006 4.9006 5.0443 5.0443 5.1564 5.1564 5.1943 5.1943 5.3414 5.3414 5.6323 5.6323 6.2777 6.2777 6.8232 6.8232 7.1753 7.1753 10.1240 10.1240 10.2102 10.2102 10.4180 10.4180 13.2741 13.2741 13.5070 13.5070 k = 0.2907 0.7192 0.4231 ( 3196 PWs) bands (ev): 1.3762 1.3762 1.5262 1.5262 1.6644 1.6644 3.8785 3.8785 4.4194 4.4194 4.5226 4.5226 4.5846 4.5846 4.9104 4.9104 5.0505 5.0505 5.1527 5.1527 5.1857 5.1857 5.3292 5.3292 5.6215 5.6215 6.1651 6.1651 6.9585 6.9585 7.2908 7.2908 10.1138 10.1138 10.1986 10.1986 10.5537 10.5537 13.1149 13.1149 13.3337 13.3337 k = 0.3023 0.7221 0.4085 ( 3196 PWs) bands (ev): 1.3720 1.3720 1.5211 1.5211 1.6600 1.6600 3.8033 3.8033 4.4552 4.4552 4.5656 4.5656 4.5970 4.5970 4.9199 4.9199 5.0565 5.0565 5.1477 5.1477 5.1770 5.1770 5.3161 5.3161 5.6104 5.6104 6.0623 6.0623 7.1005 7.1005 7.4120 7.4120 10.1054 10.1054 10.1846 10.1846 10.6936 10.6936 12.9539 12.9539 13.1628 13.1628 k = 0.3140 0.7250 0.3939 ( 3195 PWs) bands (ev): 1.3707 1.3707 1.5186 1.5186 1.6581 1.6581 3.7209 3.7209 4.4883 4.4883 4.6049 4.6049 4.6101 4.6101 4.9291 4.9291 5.0622 5.0622 5.1419 5.1419 5.1683 5.1683 5.3024 5.3024 5.5992 5.5992 5.9692 5.9692 7.2486 7.2486 7.5387 7.5387 10.0987 10.0987 10.1705 10.1705 10.8339 10.8339 12.7944 12.7944 12.9946 12.9946 k = 0.3256 0.7278 0.3794 ( 3202 PWs) bands (ev): 1.3722 1.3722 1.5188 1.5188 1.6586 1.6586 3.6316 3.6316 4.5189 4.5189 4.6219 4.6219 4.6426 4.6426 4.9375 4.9375 5.0672 5.0672 5.1357 5.1357 5.1598 5.1598 5.2883 5.2883 5.5879 5.5879 5.8859 5.8859 7.4022 7.4022 7.6703 7.6703 10.0936 10.0936 10.1569 10.1569 10.9726 10.9726 12.6375 12.6375 12.8290 12.8290 k = 0.3372 0.7307 0.3648 ( 3202 PWs) bands (ev): 1.3766 1.3766 1.5216 1.5216 1.6616 1.6616 3.5358 3.5358 4.5473 4.5473 4.6348 4.6348 4.6766 4.6766 4.9452 4.9452 5.0712 5.0712 5.1295 5.1295 5.1515 5.1515 5.2741 5.2741 5.5766 5.5766 5.8120 5.8120 7.5606 7.5606 7.8066 7.8066 10.0898 10.0898 10.1440 10.1440 11.1075 11.1075 12.4837 12.4837 12.6664 12.6664 k = 0.3488 0.7336 0.3502 ( 3202 PWs) bands (ev): 1.3839 1.3839 1.5271 1.5271 1.6670 1.6670 3.4340 3.4340 4.5738 4.5738 4.6476 4.6476 4.7081 4.7081 4.9516 4.9516 5.0735 5.0735 5.1242 5.1242 5.1436 5.1436 5.2604 5.2604 5.5652 5.5652 5.7470 5.7470 7.7233 7.7233 7.9471 7.9471 10.0870 10.0870 10.1317 10.1317 11.2356 11.2356 12.3336 12.3336 12.5068 12.5068 k = 0.3605 0.7365 0.3356 ( 3203 PWs) bands (ev): 1.3940 1.3940 1.5352 1.5352 1.6748 1.6748 3.3268 3.3268 4.5985 4.5985 4.6605 4.6605 4.7372 4.7372 4.9567 4.9567 5.0731 5.0731 5.1204 5.1204 5.1363 5.1363 5.2475 5.2475 5.5537 5.5537 5.6901 5.6901 7.8896 7.8896 8.0914 8.0914 10.0848 10.0848 10.1199 10.1199 11.3531 11.3531 12.1876 12.1876 12.3506 12.3506 k = 0.3721 0.7393 0.3210 ( 3208 PWs) bands (ev): 1.4070 1.4070 1.5459 1.5459 1.6851 1.6851 3.2149 3.2149 4.6215 4.6215 4.6733 4.6733 4.7640 4.7640 4.9602 4.9602 5.0695 5.0695 5.1177 5.1177 5.1306 5.1306 5.2359 5.2359 5.5424 5.5424 5.6408 5.6408 8.0591 8.0591 8.2390 8.2390 10.0824 10.0824 10.1089 10.1089 11.4545 11.4545 12.0466 12.0466 12.1980 12.1980 k = 0.3837 0.7422 0.3065 ( 3206 PWs) bands (ev): 1.4229 1.4229 1.5592 1.5592 1.6979 1.6979 3.0992 3.0992 4.6430 4.6430 4.6860 4.6860 4.7889 4.7889 4.9620 4.9620 5.0629 5.0629 5.1128 5.1128 5.1292 5.1292 5.2263 5.2263 5.5311 5.5311 5.5983 5.5983 8.2310 8.2310 8.3893 8.3893 10.0785 10.0785 10.0992 10.0992 11.5329 11.5329 11.9126 11.9126 12.0494 12.0494 k = 0.3953 0.7451 0.2919 ( 3203 PWs) bands (ev): 1.4416 1.4416 1.5749 1.5749 1.7130 1.7130 2.9802 2.9802 4.6631 4.6631 4.6986 4.6986 4.8119 4.8119 4.9622 4.9622 5.0545 5.0545 5.1049 5.1049 5.1320 5.1320 5.2189 5.2189 5.5200 5.5200 5.5619 5.5619 8.4046 8.4046 8.5416 8.5416 10.0709 10.0709 10.0923 10.0923 11.5784 11.5784 11.7911 11.7911 11.9053 11.9053 k = 0.4070 0.7480 0.2773 ( 3203 PWs) bands (ev): 1.4631 1.4631 1.5932 1.5932 1.7306 1.7306 2.8589 2.8589 4.6816 4.6816 4.7108 4.7108 4.8332 4.8332 4.9609 4.9609 5.0449 5.0449 5.0953 5.0953 5.1366 5.1366 5.2137 5.2137 5.5090 5.5090 5.5310 5.5310 8.5789 8.5789 8.6950 8.6950 10.0591 10.0591 10.0873 10.0873 11.5664 11.5664 11.7050 11.7050 11.7670 11.7670 k = 0.4186 0.7509 0.2627 ( 3203 PWs) bands (ev): 1.4875 1.4875 1.6137 1.6137 1.7505 1.7505 2.7358 2.7358 4.6987 4.6987 4.7225 4.7225 4.8528 4.8528 4.9586 4.9586 5.0349 5.0349 5.0846 5.0846 5.1421 5.1421 5.2106 5.2106 5.4978 5.4978 5.5057 5.5057 8.7527 8.7527 8.8484 8.8484 10.0444 10.0444 10.0819 10.0819 11.4841 11.4841 11.6295 11.6295 11.6763 11.6763 k = 0.4302 0.7537 0.2482 ( 3207 PWs) bands (ev): 1.5147 1.5147 1.6365 1.6365 1.7728 1.7728 2.6117 2.6117 4.7143 4.7143 4.7337 4.7337 4.8710 4.8710 4.9554 4.9554 5.0248 5.0248 5.0731 5.0731 5.1480 5.1480 5.2087 5.2087 5.4822 5.4822 5.4898 5.4898 8.9243 8.9243 9.0005 9.0005 10.0272 10.0272 10.0744 10.0744 11.3813 11.3813 11.5049 11.5049 11.6510 11.6510 k = 0.4419 0.7566 0.2336 ( 3211 PWs) bands (ev): 1.5447 1.5447 1.6612 1.6612 1.7975 1.7975 2.4874 2.4874 4.7281 4.7281 4.7441 4.7441 4.8876 4.8876 4.9520 4.9520 5.0151 5.0151 5.0611 5.0611 5.1541 5.1541 5.2075 5.2075 5.4659 5.4659 5.4796 5.4796 9.0912 9.0912 9.1494 9.1494 10.0071 10.0071 10.0632 10.0632 11.2818 11.2818 11.3878 11.3878 11.6213 11.6213 k = 0.4535 0.7595 0.2190 ( 3209 PWs) bands (ev): 1.5776 1.5776 1.6873 1.6873 1.8244 1.8244 2.3638 2.3638 4.7401 4.7401 4.7535 4.7535 4.9025 4.9025 4.9486 4.9486 5.0064 5.0064 5.0489 5.0489 5.1603 5.1603 5.2062 5.2062 5.4536 5.4536 5.4705 5.4705 9.2493 9.2493 9.2930 9.2930 9.9840 9.9840 10.0469 10.0469 11.1928 11.1928 11.2819 11.2819 11.5870 11.5870 k = 0.4651 0.7624 0.2044 ( 3205 PWs) bands (ev): 1.6132 1.6132 1.7139 1.7139 1.8537 1.8537 2.2423 2.2423 4.7500 4.7500 4.7617 4.7617 4.9156 4.9156 4.9457 4.9457 4.9994 4.9994 5.0368 5.0368 5.1665 5.1665 5.2042 5.2042 5.4454 5.4454 5.4622 5.4622 9.3918 9.3918 9.4295 9.4295 9.9574 9.9574 10.0241 10.0241 11.1194 11.1194 11.1912 11.1912 11.5406 11.5406 k = 0.4767 0.7652 0.1898 ( 3205 PWs) bands (ev): 1.6516 1.6516 1.7383 1.7383 1.8852 1.8852 2.1259 2.1259 4.7575 4.7575 4.7683 4.7683 4.9262 4.9262 4.9436 4.9436 4.9950 4.9950 5.0249 5.0249 5.1725 5.1725 5.2012 5.2012 5.4413 5.4413 5.4548 5.4548 9.5107 9.5107 9.5544 9.5544 9.9270 9.9270 9.9937 9.9937 11.0673 11.0673 11.1210 11.1210 11.4764 11.4764 k = 0.4884 0.7681 0.1753 ( 3204 PWs) bands (ev): 1.6927 1.6927 1.7527 1.7527 1.9188 1.9188 2.0229 2.0229 4.7626 4.7626 4.7730 4.7730 4.9338 4.9338 4.9423 4.9423 4.9943 4.9943 5.0136 5.0136 5.1785 5.1785 5.1969 5.1969 5.4409 5.4409 5.4485 5.4485 9.6009 9.6009 9.6579 9.6579 9.8926 9.8926 9.9546 9.9546 11.0426 11.0426 11.0775 11.0775 11.4273 11.4273 k = 0.5000 0.7710 0.1607 ( 3208 PWs) bands (ev): 1.7341 1.7341 1.7365 1.7365 1.9486 1.9486 1.9621 1.9621 4.7649 4.7649 4.7754 4.7754 4.9371 4.9371 4.9425 4.9425 4.9975 4.9975 5.0036 5.0036 5.1843 5.1843 5.1914 5.1914 5.4422 5.4422 5.4449 5.4449 9.6582 9.6582 9.7289 9.7289 9.8542 9.8542 9.9069 9.9069 11.0491 11.0491 11.0665 11.0665 11.3992 11.3992 k = 0.5000 0.7710 0.1607 ( 3208 PWs) bands (ev): 1.7341 1.7341 1.7365 1.7365 1.9486 1.9486 1.9621 1.9621 4.7649 4.7649 4.7754 4.7754 4.9371 4.9371 4.9425 4.9425 4.9975 4.9975 5.0036 5.0036 5.1843 5.1843 5.1914 5.1914 5.4422 5.4422 5.4449 5.4449 9.6582 9.6582 9.7289 9.7289 9.8542 9.8542 9.9069 9.9069 11.0491 11.0491 11.0665 11.0665 11.3992 11.3992 k = 0.5000 0.7588 0.1459 ( 3204 PWs) bands (ev): 1.6422 1.6422 1.8297 1.8297 1.8787 1.8787 2.0318 2.0318 4.7626 4.7626 4.7742 4.7742 4.9361 4.9361 4.9453 4.9453 4.9892 4.9892 5.0154 5.0154 5.1791 5.1791 5.1962 5.1962 5.4345 5.4345 5.4542 5.4542 9.7273 9.7273 9.7739 9.7739 9.8065 9.8065 9.8421 9.8421 11.0593 11.0593 11.0978 11.0978 11.3785 11.3785 k = 0.5000 0.7466 0.1311 ( 3200 PWs) bands (ev): 1.5527 1.5527 1.8040 1.8040 1.9252 1.9252 2.1095 2.1095 4.7520 4.7520 4.7655 4.7655 4.9306 4.9306 4.9439 4.9439 4.9932 4.9932 5.0393 5.0393 5.1672 5.1672 5.2081 5.2081 5.4281 5.4281 5.4659 5.4659 9.6686 9.6686 9.7013 9.7013 9.8374 9.8374 9.9497 9.9497 11.0349 11.0349 11.1268 11.1268 11.3788 11.3788 k = 0.5000 0.7345 0.1162 ( 3208 PWs) bands (ev): 1.4658 1.4658 1.7311 1.7311 2.0230 2.0230 2.1884 2.1884 4.7347 4.7347 4.7510 4.7510 4.9158 4.9158 4.9481 4.9481 5.0106 5.0106 5.0661 5.0661 5.1559 5.1559 5.2201 5.2201 5.4237 5.4237 5.4789 5.4789 9.5705 9.5705 9.6186 9.6186 9.9178 9.9178 10.0625 10.0625 10.9948 10.9948 11.1347 11.1347 11.3926 11.3926 k = 0.5000 0.7223 0.1014 ( 3210 PWs) bands (ev): 1.3815 1.3815 1.6600 1.6600 2.1231 2.1231 2.2686 2.2686 4.7128 4.7128 4.7327 4.7327 4.8982 4.8982 4.9564 4.9564 5.0334 5.0334 5.0940 5.0940 5.1456 5.1456 5.2322 5.2322 5.4221 5.4221 5.4930 5.4930 9.4700 9.4700 9.5394 9.5394 9.9999 9.9999 10.1775 10.1775 10.9464 10.9464 11.1225 11.1225 11.4112 11.4112 k = 0.5000 0.7101 0.0866 ( 3198 PWs) bands (ev): 1.2998 1.2998 1.5909 1.5909 2.2254 2.2254 2.3497 2.3497 4.6877 4.6877 4.7122 4.7122 4.8809 4.8809 4.9668 4.9668 5.0573 5.0573 5.1220 5.1220 5.1380 5.1380 5.2445 5.2445 5.4234 5.4234 5.5082 5.5082 9.3702 9.3702 9.4625 9.4625 10.0809 10.0809 10.2947 10.2947 10.8945 10.8945 11.0968 11.0968 11.4270 11.4270 k = 0.5000 0.6979 0.0718 ( 3198 PWs) bands (ev): 1.2208 1.2208 1.5239 1.5239 2.3297 2.3297 2.4315 2.4315 4.6606 4.6606 4.6906 4.6906 4.8641 4.8641 4.9783 4.9783 5.0767 5.0767 5.1365 5.1365 5.1500 5.1500 5.2570 5.2570 5.4278 5.4278 5.5241 5.5241 9.2720 9.2720 9.3877 9.3877 10.1591 10.1591 10.4139 10.4139 10.8414 10.8414 11.0638 11.0638 11.4328 11.4328 k = 0.5000 0.6858 0.0570 ( 3202 PWs) bands (ev): 1.1445 1.1445 1.4590 1.4590 2.4360 2.4360 2.5138 2.5138 4.6321 4.6321 4.6685 4.6685 4.8480 4.8480 4.9902 4.9902 5.0837 5.0837 5.1501 5.1501 5.1760 5.1760 5.2697 5.2697 5.4355 5.4355 5.5408 5.5408 9.1756 9.1756 9.3150 9.3150 10.2328 10.2328 10.5351 10.5351 10.7887 10.7887 11.0273 11.0273 11.4221 11.4221 k = 0.5000 0.6736 0.0422 ( 3202 PWs) bands (ev): 1.0710 1.0710 1.3962 1.3962 2.5439 2.5439 2.5964 2.5964 4.6029 4.6029 4.6464 4.6464 4.8326 4.8326 5.0023 5.0023 5.0801 5.0801 5.1758 5.1758 5.2005 5.2005 5.2833 5.2833 5.4467 5.4467 5.5581 5.5581 9.0812 9.0812 9.2444 9.2444 10.2993 10.2993 10.6582 10.6582 10.7371 10.7371 10.9894 10.9894 11.3884 11.3884 k = 0.5000 0.6614 0.0273 ( 3202 PWs) bands (ev): 1.0003 1.0003 1.3358 1.3358 2.6531 2.6531 2.6793 2.6793 4.5736 4.5736 4.6245 4.6245 4.8178 4.8178 5.0143 5.0143 5.0726 5.0726 5.2066 5.2066 5.2229 5.2229 5.2981 5.2981 5.4614 5.4614 5.5757 5.5757 8.9889 8.9889 9.1760 9.1760 10.3549 10.3549 10.6866 10.6866 10.7833 10.7833 10.9512 10.9512 11.3268 11.3268 k = 0.5000 0.6492 0.0125 ( 3216 PWs) bands (ev): 0.9324 0.9324 1.2776 1.2776 2.7563 2.7563 2.7694 2.7694 4.5441 4.5441 4.6031 4.6031 4.8035 4.8035 5.0255 5.0255 5.0647 5.0647 5.2391 5.2391 5.2436 5.2436 5.3146 5.3146 5.4793 5.4793 5.5937 5.5937 8.8987 8.8987 9.1099 9.1099 10.3948 10.3948 10.6380 10.6380 10.9102 10.9102 10.9135 10.9135 11.2361 11.2361 k = 0.5000 0.6370-0.0023 ( 3232 PWs) bands (ev): 0.8673 0.8673 1.2218 1.2218 2.8399 2.8399 2.8795 2.8795 4.5149 4.5149 4.5822 4.5822 4.7897 4.7897 5.0341 5.0341 5.0589 5.0589 5.2605 5.2605 5.2743 5.2743 5.3332 5.3332 5.5000 5.5000 5.6119 5.6119 8.8107 8.8107 9.0460 9.0460 10.4130 10.4130 10.5909 10.5909 10.8766 10.8766 11.0388 11.0388 11.1188 11.1188 k = 0.5000 0.6249-0.0171 ( 3226 PWs) bands (ev): 0.8052 0.8052 1.1683 1.1683 2.9202 2.9202 2.9930 2.9930 4.4863 4.4863 4.5623 4.5623 4.7765 4.7765 5.0347 5.0347 5.0613 5.0613 5.2766 5.2766 5.3093 5.3093 5.3542 5.3542 5.5232 5.5232 5.6304 5.6304 8.7251 8.7251 8.9845 8.9845 10.4033 10.4033 10.5452 10.5452 10.8409 10.8409 10.9793 10.9793 11.1700 11.1700 k = 0.5000 0.6127-0.0319 ( 3224 PWs) bands (ev): 0.7459 0.7459 1.1173 1.1173 2.9985 2.9985 3.1075 3.1075 4.4585 4.4585 4.5430 4.5430 4.7639 4.7639 5.0284 5.0284 5.0707 5.0707 5.2912 5.2912 5.3447 5.3447 5.3779 5.3779 5.5484 5.5484 5.6490 5.6490 8.6418 8.6418 8.9253 8.9253 10.3616 10.3616 10.5003 10.5003 10.8064 10.8064 10.8256 10.8256 11.3024 11.3024 k = 0.5000 0.6005-0.0467 ( 3224 PWs) bands (ev): 0.6895 0.6895 1.0687 1.0687 3.0746 3.0746 3.2228 3.2228 4.4314 4.4314 4.5247 4.5247 4.7518 4.7518 5.0203 5.0203 5.0821 5.0821 5.3048 5.3048 5.3803 5.3803 5.4046 5.4046 5.5752 5.5752 5.6675 5.6675 8.5610 8.5610 8.8685 8.8685 10.2878 10.2878 10.4536 10.4536 10.6641 10.6641 10.7739 10.7739 11.4366 11.4366 k = 0.5000 0.5883-0.0615 ( 3224 PWs) bands (ev): 0.6361 0.6361 1.0226 1.0226 3.1482 3.1482 3.3382 3.3382 4.4052 4.4052 4.5073 4.5073 4.7402 4.7402 5.0119 5.0119 5.0939 5.0939 5.3175 5.3175 5.4160 5.4160 5.4346 5.4346 5.6032 5.6032 5.6859 5.6859 8.4827 8.4827 8.8142 8.8142 10.1858 10.1858 10.3914 10.3914 10.5136 10.5136 10.7426 10.7426 11.5726 11.5726 k = 0.5000 0.5762-0.0764 ( 3226 PWs) bands (ev): 0.5857 0.5857 0.9791 0.9791 3.2188 3.2188 3.4535 3.4535 4.3800 4.3800 4.4909 4.4909 4.7291 4.7291 5.0036 5.0036 5.1057 5.1057 5.3297 5.3297 5.4515 5.4515 5.4685 5.4685 5.6323 5.6323 5.7041 5.7041 8.4071 8.4071 8.7623 8.7623 10.0620 10.0620 10.2670 10.2670 10.4235 10.4235 10.7131 10.7131 11.7101 11.7101 k = 0.5000 0.5640-0.0912 ( 3226 PWs) bands (ev): 0.5382 0.5382 0.9380 0.9380 3.2860 3.2860 3.5680 3.5680 4.3560 4.3560 4.4756 4.4756 4.7186 4.7186 4.9956 4.9956 5.1174 5.1174 5.3413 5.3413 5.4865 5.4865 5.5065 5.5065 5.6623 5.6623 5.7221 5.7221 8.3343 8.3343 8.7129 8.7129 9.9229 9.9229 10.0997 10.0997 10.3771 10.3771 10.6852 10.6852 11.8492 11.8492 k = 0.5000 0.5518-0.1060 ( 3230 PWs) bands (ev): 0.4937 0.4937 0.8995 0.8995 3.3494 3.3494 3.6813 3.6813 4.3331 4.3331 4.4614 4.4614 4.7087 4.7087 4.9879 4.9879 5.1289 5.1289 5.3525 5.3525 5.5207 5.5207 5.5489 5.5489 5.6934 5.6934 5.7398 5.7398 8.2644 8.2644 8.6658 8.6658 9.7741 9.7741 9.9243 9.9243 10.3415 10.3415 10.6591 10.6591 11.9897 11.9897 k = 0.5000 0.5396-0.1208 ( 3226 PWs) bands (ev): 0.4522 0.4522 0.8636 0.8636 3.4086 3.4086 3.7925 3.7925 4.3116 4.3116 4.4484 4.4484 4.6993 4.6993 4.9807 4.9807 5.1401 5.1401 5.3632 5.3632 5.5542 5.5542 5.5954 5.5954 5.7258 5.7258 5.7573 5.7573 8.1976 8.1976 8.6211 8.6211 9.6198 9.6198 9.7484 9.7484 10.3103 10.3103 10.6348 10.6348 12.1314 12.1314 k = 0.5000 0.5275-0.1356 ( 3218 PWs) bands (ev): 0.4138 0.4138 0.8303 0.8303 3.4634 3.4634 3.9007 3.9007 4.2915 4.2915 4.4368 4.4368 4.6906 4.6906 4.9739 4.9739 5.1509 5.1509 5.3735 5.3735 5.5867 5.5867 5.6454 5.6454 5.7600 5.7600 5.7746 5.7746 8.1341 8.1341 8.5786 8.5786 9.4633 9.4633 9.5748 9.5748 10.2823 10.2823 10.6122 10.6122 12.2741 12.2741 k = 0.5000 0.5153-0.1504 ( 3214 PWs) bands (ev): 0.3784 0.3784 0.7996 0.7996 3.5135 3.5135 4.0049 4.0049 4.2729 4.2729 4.4269 4.4269 4.6824 4.6824 4.9676 4.9676 5.1613 5.1613 5.3835 5.3835 5.6177 5.6177 5.6973 5.6973 5.7893 5.7893 5.7998 5.7998 8.0741 8.0741 8.5380 8.5380 9.3072 9.3072 9.4052 9.4052 10.2569 10.2569 10.5915 10.5915 12.4175 12.4175 k = 0.5000 0.5031-0.1653 ( 3218 PWs) bands (ev): 0.3460 0.3460 0.7716 0.7716 3.5588 3.5588 4.1035 4.1035 4.2556 4.2556 4.4191 4.4191 4.6749 4.6749 4.9618 4.9618 5.1712 5.1712 5.3930 5.3930 5.6469 5.6469 5.7483 5.7483 5.8061 5.8061 5.8433 5.8433 8.0178 8.0178 8.4990 8.4990 9.1542 9.1542 9.2411 9.2411 10.2339 10.2339 10.5725 10.5725 12.5614 12.5614 k = 0.5000 0.4909-0.1801 ( 3222 PWs) bands (ev): 0.3166 0.3166 0.7461 0.7461 3.5993 3.5993 4.1938 4.1938 4.2398 4.2398 4.4153 4.4153 4.6681 4.6681 4.9563 4.9563 5.1808 5.1808 5.4021 5.4021 5.6740 5.6740 5.7949 5.7949 5.8219 5.8219 5.8961 5.8961 7.9655 7.9655 8.4607 8.4607 9.0065 9.0065 9.0838 9.0838 10.2133 10.2133 10.5554 10.5554 12.7051 12.7051 k = 0.5000 0.4787-0.1949 ( 3222 PWs) bands (ev): 0.2904 0.2904 0.7233 0.7233 3.6350 3.6350 4.2256 4.2256 4.2703 4.2703 4.4197 4.4197 4.6619 4.6619 4.9515 4.9515 5.1898 5.1898 5.4109 5.4109 5.6988 5.6988 5.8326 5.8326 5.8409 5.8409 5.9577 5.9577 7.9175 7.9175 8.4217 8.4217 8.8672 8.8672 8.9350 8.9350 10.1949 10.1949 10.5400 10.5400 12.8482 12.8482 k = 0.5000 0.4666-0.2097 ( 3216 PWs) bands (ev): 0.2672 0.2672 0.7032 0.7032 3.6659 3.6659 4.2130 4.2130 4.3211 4.3211 4.4430 4.4430 4.6565 4.6565 4.9473 4.9473 5.1984 5.1984 5.4193 5.4193 5.7210 5.7210 5.8497 5.8497 5.8760 5.8760 6.0252 6.0252 7.8741 7.8741 8.3794 8.3794 8.7402 8.7402 8.7968 8.7968 10.1787 10.1787 10.5265 10.5265 12.9898 12.9898 k = 0.5000 0.4544-0.2245 ( 3210 PWs) bands (ev): 0.2471 0.2471 0.6857 0.6857 3.6924 3.6924 4.2020 4.2020 4.3414 4.3414 4.4888 4.4888 4.6517 4.6517 4.9436 4.9436 5.2063 5.2063 5.4272 5.4272 5.7402 5.7402 5.8633 5.8633 5.9111 5.9111 6.0954 6.0954 7.8356 7.8356 8.3300 8.3300 8.6290 8.6290 8.6733 8.6733 10.1647 10.1647 10.5148 10.5148 13.1287 13.1287 k = 0.5000 0.4422-0.2393 ( 3202 PWs) bands (ev): 0.2300 0.2300 0.6710 0.6710 3.7143 3.7143 4.1926 4.1926 4.3466 4.3466 4.5410 4.5410 4.6477 4.6477 4.9405 4.9405 5.2136 5.2136 5.4345 5.4345 5.7564 5.7564 5.8756 5.8756 5.9440 5.9440 6.1648 6.1648 7.8022 7.8022 8.2702 8.2702 8.5310 8.5310 8.5752 8.5752 10.1529 10.1529 10.5049 10.5049 13.2627 13.2627 k = 0.5000 0.4300-0.2542 ( 3210 PWs) bands (ev): 0.2161 0.2161 0.6589 0.6589 3.7320 3.7320 4.1849 4.1849 4.3469 4.3469 4.5882 4.5882 4.6443 4.6443 4.9379 4.9379 5.2199 5.2199 5.4409 5.4409 5.7694 5.7694 5.8862 5.8862 5.9741 5.9741 6.2301 6.2301 7.7745 7.7745 8.2023 8.2023 8.4393 8.4393 8.5120 8.5120 10.1432 10.1432 10.4967 10.4967 13.3883 13.3883 k = 0.5000 0.4179-0.2690 ( 3210 PWs) bands (ev): 0.2052 0.2052 0.6494 0.6494 3.7456 3.7456 4.1790 4.1790 4.3458 4.3458 4.6263 4.6263 4.6420 4.6420 4.9358 4.9358 5.2250 5.2250 5.4462 5.4462 5.7795 5.7795 5.8952 5.8952 6.0000 6.0000 6.2875 6.2875 7.7525 7.7525 8.1353 8.1353 8.3609 8.3609 8.4739 8.4739 10.1358 10.1358 10.4904 10.4904 13.5003 13.5003 k = 0.5000 0.4057-0.2838 ( 3214 PWs) bands (ev): 0.1975 0.1975 0.6427 0.6427 3.7552 3.7552 4.1746 4.1746 4.3446 4.3446 4.6395 4.6395 4.6548 4.6548 4.9344 4.9344 5.2289 5.2289 5.4503 5.4503 5.7866 5.7866 5.9018 5.9018 6.0202 6.0202 6.3328 6.3328 7.7366 7.7366 8.0795 8.0795 8.3018 8.3018 8.4512 8.4512 10.1304 10.1304 10.4859 10.4859 13.5913 13.5913 k = 0.5000 0.3935-0.2986 ( 3210 PWs) bands (ev): 0.1928 0.1928 0.6387 0.6387 3.7609 3.7609 4.1720 4.1720 4.3439 4.3439 4.6385 4.6385 4.6715 4.6715 4.9335 4.9335 5.2313 5.2313 5.4528 5.4528 5.7908 5.7908 5.9060 5.9060 6.0331 6.0331 6.3621 6.3621 7.7270 7.7270 8.0427 8.0427 8.2652 8.2652 8.4391 8.4391 10.1272 10.1272 10.4832 10.4832 13.6519 13.6519 k = 0.5000 0.3813-0.3134 ( 3210 PWs) bands (ev): 0.1913 0.1913 0.6373 0.6373 3.7629 3.7629 4.1711 4.1711 4.3437 4.3437 4.6382 4.6382 4.6771 4.6771 4.9332 4.9332 5.2322 5.2322 5.4537 5.4537 5.7921 5.7921 5.9073 5.9073 6.0376 6.0376 6.3722 6.3722 7.7238 7.7238 8.0299 8.0299 8.2528 8.2528 8.4352 8.4352 10.1261 10.1261 10.4823 10.4823 13.6734 13.6734 k = 0.5000 0.3813 0.4741 ( 3206 PWs) bands (ev): 0.9057 0.9057 0.9105 0.9105 3.7650 3.7650 3.7877 3.7877 4.3584 4.3584 4.3637 4.3637 4.8819 4.8819 4.8872 4.8872 4.9818 4.9818 4.9842 4.9842 5.0994 5.0994 5.1014 5.1014 6.1635 6.1635 6.1705 6.1705 6.5058 6.5058 6.5142 6.5142 9.4097 9.4097 9.4250 9.4250 13.1100 13.1100 13.1431 13.1431 13.2621 13.2621 k = 0.4878 0.3720 0.4625 ( 3209 PWs) bands (ev): 0.7919 0.7919 1.0265 1.0265 3.7631 3.7631 3.7898 3.7898 4.3487 4.3487 4.3744 4.3744 4.8786 4.8786 4.8873 4.8873 4.9811 4.9811 4.9869 4.9869 5.0905 5.0905 5.1142 5.1142 6.1562 6.1562 6.1790 6.1790 6.5032 6.5032 6.5176 6.5176 9.3580 9.3580 9.4768 9.4768 12.9479 12.9479 13.1398 13.1398 13.2985 13.2985 k = 0.4756 0.3627 0.4510 ( 3210 PWs) bands (ev): 0.6781 0.6781 1.1471 1.1471 3.7588 3.7588 3.7950 3.7950 4.3377 4.3377 4.3883 4.3883 4.8717 4.8717 4.8849 4.8849 4.9821 4.9821 4.9918 4.9918 5.0845 5.0845 5.1314 5.1314 6.1474 6.1474 6.1914 6.1914 6.4990 6.4990 6.5241 6.5241 9.2997 9.2997 9.5354 9.5354 12.7691 12.7691 13.0007 13.0007 13.3077 13.3077 k = 0.4634 0.3534 0.4394 ( 3207 PWs) bands (ev): 0.5667 0.5667 1.2697 1.2697 3.7537 3.7537 3.8016 3.8016 4.3275 4.3275 4.4032 4.4032 4.8631 4.8631 4.8791 4.8791 4.9856 4.9856 4.9979 4.9979 5.0824 5.0824 5.1516 5.1516 6.1396 6.1396 6.2053 6.2053 6.4951 6.4951 6.5318 6.5318 9.2419 9.2419 9.5935 9.5935 12.5908 12.5908 12.8642 12.8642 13.1430 13.1430 k = 0.4512 0.3441 0.4279 ( 3204 PWs) bands (ev): 0.4578 0.4578 1.3942 1.3942 3.7485 3.7485 3.8088 3.8088 4.3182 4.3182 4.4191 4.4191 4.8537 4.8537 4.8705 4.8705 4.9914 4.9914 5.0048 5.0048 5.0835 5.0835 5.1744 5.1744 6.1328 6.1328 6.2206 6.2206 6.4916 6.4916 6.5407 6.5407 9.1849 9.1849 9.6503 9.6503 12.4142 12.4142 12.7307 12.7307 12.9732 12.9732 k = 0.4390 0.3348 0.4163 ( 3202 PWs) bands (ev): 0.3513 0.3513 1.5206 1.5206 3.7435 3.7435 3.8164 3.8164 4.3097 4.3097 4.4359 4.4359 4.8441 4.8441 4.8602 4.8602 4.9988 4.9988 5.0126 5.0126 5.0875 5.0875 5.1992 5.1992 6.1271 6.1271 6.2374 6.2374 6.4886 6.4886 6.5507 6.5507 9.1287 9.1287 9.7053 9.7053 12.2398 12.2398 12.6002 12.6002 12.8073 12.8073 k = 0.4268 0.3255 0.4047 ( 3201 PWs) bands (ev): 0.2474 0.2474 1.6486 1.6486 3.7389 3.7389 3.8242 3.8242 4.3019 4.3019 4.4535 4.4535 4.8347 4.8347 4.8493 4.8493 5.0075 5.0075 5.0212 5.0212 5.0938 5.0938 5.2257 5.2257 6.1224 6.1224 6.2556 6.2556 6.4860 6.4860 6.5618 6.5618 9.0736 9.0736 9.7573 9.7573 12.0680 12.0680 12.4726 12.4726 12.6476 12.6476 k = 0.4146 0.3162 0.3932 ( 3202 PWs) bands (ev): 0.1462 0.1462 1.7781 1.7781 3.7346 3.7346 3.8320 3.8320 4.2947 4.2947 4.4719 4.4719 4.8259 4.8259 4.8383 4.8383 5.0172 5.0172 5.0307 5.0307 5.1018 5.1018 5.2537 5.2537 6.1187 6.1187 6.2754 6.2754 6.4837 6.4837 6.5743 6.5743 9.0195 9.0195 9.8053 9.8053 11.8990 11.8990 12.3480 12.3480 12.4956 12.4956 k = 0.4024 0.3069 0.3816 ( 3200 PWs) bands (ev): 0.0475 0.0475 1.9088 1.9088 3.7308 3.7308 3.8399 3.8399 4.2881 4.2881 4.4909 4.4909 4.8179 4.8179 4.8280 4.8280 5.0280 5.0280 5.0410 5.0410 5.1113 5.1113 5.2828 5.2828 6.1160 6.1160 6.2967 6.2967 6.4819 6.4819 6.5881 6.5881 8.9667 8.9667 9.8476 9.8476 11.7332 11.7332 12.2267 12.2267 12.3528 12.3528 k = 0.3902 0.2976 0.3700 ( 3202 PWs) bands (ev): -0.0484 -0.0484 2.0404 2.0404 3.7275 3.7275 3.8477 3.8477 4.2819 4.2819 4.5105 4.5105 4.8110 4.8110 4.8188 4.8188 5.0397 5.0397 5.0521 5.0521 5.1219 5.1219 5.3130 5.3130 6.1142 6.1142 6.3198 6.3198 6.4804 6.4804 6.6033 6.6033 8.9151 8.9151 9.8825 9.8825 11.5705 11.5705 12.1093 12.1093 12.2208 12.2208 k = 0.3780 0.2883 0.3585 ( 3199 PWs) bands (ev): -0.1416 -0.1416 2.1728 2.1728 3.7248 3.7248 3.8555 3.8555 4.2759 4.2759 4.5306 4.5306 4.8057 4.8057 4.8111 4.8111 5.0523 5.0523 5.0642 5.0642 5.1335 5.1335 5.3441 5.3441 6.1134 6.1134 6.3445 6.3445 6.4793 6.4793 6.6201 6.6201 8.8647 8.8647 9.9077 9.9077 11.4111 11.4111 11.9964 11.9964 12.1013 12.1013 k = 0.3659 0.2790 0.3469 ( 3205 PWs) bands (ev): -0.2321 -0.2321 2.3054 2.3054 3.7225 3.7225 3.8632 3.8632 4.2701 4.2701 4.5510 4.5510 4.8017 4.8017 4.8053 4.8053 5.0658 5.0658 5.0770 5.0770 5.1457 5.1457 5.3759 5.3759 6.1134 6.1134 6.3708 6.3708 6.4787 6.4787 6.6385 6.6385 8.8157 8.8157 9.9208 9.9208 11.2551 11.2551 11.8884 11.8884 11.9965 11.9965 k = 0.3537 0.2697 0.3353 ( 3204 PWs) bands (ev): -0.3199 -0.3199 2.4379 2.4379 3.7207 3.7207 3.8707 3.8707 4.2643 4.2643 4.5718 4.5718 4.7986 4.7986 4.8027 4.8027 5.0802 5.0802 5.0907 5.0907 5.1588 5.1588 5.4085 5.4085 6.1141 6.1141 6.3985 6.3985 6.4789 6.4789 6.6587 6.6587 8.7681 8.7681 9.9193 9.9193 11.1025 11.1025 11.7845 11.7845 11.9099 11.9099 k = 0.3415 0.2604 0.3238 ( 3203 PWs) bands (ev): -0.4048 -0.4048 2.5696 2.5696 3.7194 3.7194 3.8780 3.8780 4.2584 4.2584 4.5930 4.5930 4.7965 4.7965 4.8038 4.8038 5.0952 5.0952 5.1053 5.1053 5.1726 5.1726 5.4418 5.4418 6.1157 6.1157 6.4260 6.4260 6.4816 6.4816 6.6807 6.6807 8.7219 8.7219 9.9013 9.9013 10.9531 10.9531 11.6834 11.6834 11.8450 11.8450 k = 0.3293 0.2511 0.3122 ( 3206 PWs) bands (ev): -0.4869 -0.4869 2.7001 2.7001 3.7186 3.7186 3.8851 3.8851 4.2524 4.2524 4.6145 4.6145 4.7960 4.7960 4.8081 4.8081 5.1107 5.1107 5.1207 5.1207 5.1871 5.1871 5.4758 5.4758 6.1180 6.1180 6.4482 6.4482 6.4917 6.4917 6.7045 6.7045 8.6771 8.6771 9.8657 9.8657 10.8070 10.8070 11.5846 11.5846 11.8036 11.8036 k = 0.3171 0.2418 0.3007 ( 3205 PWs) bands (ev): -0.5661 -0.5661 2.8284 2.8284 3.7183 3.7183 3.8920 3.8920 4.2462 4.2462 4.6363 4.6363 4.7974 4.7974 4.8159 4.8159 5.1264 5.1264 5.1372 5.1372 5.2028 5.2028 5.5105 5.5105 6.1209 6.1209 6.4582 6.4582 6.5165 6.5165 6.7304 6.7304 8.6338 8.6338 9.8125 9.8125 10.6639 10.6639 11.4884 11.4884 11.7854 11.7854 k = 0.3049 0.2325 0.2891 ( 3204 PWs) bands (ev): -0.6425 -0.6425 2.9536 2.9536 3.7184 3.7184 3.8986 3.8986 4.2396 4.2396 4.6588 4.6588 4.8006 4.8006 4.8276 4.8276 5.1423 5.1423 5.1546 5.1546 5.2194 5.2194 5.5461 5.5461 6.1245 6.1245 6.4606 6.4606 6.5512 6.5512 6.7583 6.7583 8.5921 8.5921 9.7433 9.7433 10.5240 10.5240 11.3949 11.3949 11.7890 11.7890 k = 0.2927 0.2232 0.2775 ( 3206 PWs) bands (ev): -0.7161 -0.7161 3.0747 3.0747 3.7189 3.7189 3.9051 3.9051 4.2328 4.2328 4.6819 4.6819 4.8056 4.8056 4.8434 4.8434 5.1581 5.1581 5.1730 5.1730 5.2375 5.2375 5.5828 5.5828 6.1285 6.1285 6.4605 6.4605 6.5907 6.5907 6.7884 6.7884 8.5520 8.5520 9.6603 9.6603 10.3870 10.3870 11.3045 11.3045 11.8118 11.8118 k = 0.2805 0.2139 0.2660 ( 3202 PWs) bands (ev): -0.7867 -0.7867 3.1905 3.1905 3.7199 3.7199 3.9113 3.9113 4.2257 4.2257 4.7061 4.7061 4.8122 4.8122 4.8640 4.8640 5.1738 5.1738 5.1923 5.1923 5.2570 5.2570 5.6208 5.6208 6.1331 6.1331 6.4593 6.4593 6.6337 6.6337 6.8207 6.8207 8.5135 8.5135 9.5661 9.5661 10.2532 10.2532 11.2172 11.2172 11.8504 11.8504 k = 0.2683 0.2046 0.2544 ( 3197 PWs) bands (ev): -0.8544 -0.8544 3.2997 3.2997 3.7212 3.7212 3.9174 3.9174 4.2183 4.2183 4.7311 4.7311 4.8201 4.8201 4.8899 4.8899 5.1894 5.1894 5.2124 5.2124 5.2783 5.2783 5.6605 5.6605 6.1381 6.1381 6.4574 6.4574 6.6797 6.6797 6.8551 6.8551 8.4767 8.4767 9.4634 9.4634 10.1226 10.1226 11.1332 11.1332 11.9012 11.9012 k = 0.2561 0.1953 0.2428 ( 3198 PWs) bands (ev): -0.9192 -0.9192 3.4008 3.4008 3.7228 3.7228 3.9233 3.9233 4.2106 4.2106 4.7568 4.7568 4.8292 4.8292 4.9219 4.9219 5.2047 5.2047 5.2333 5.2333 5.3012 5.3012 5.7026 5.7026 6.1433 6.1433 6.4550 6.4550 6.7284 6.7284 6.8917 6.8917 8.4418 8.4418 9.3545 9.3545 9.9954 9.9954 11.0524 11.0524 11.9594 11.9594 k = 0.2439 0.1860 0.2313 ( 3197 PWs) bands (ev): -0.9811 -0.9811 3.4929 3.4929 3.7248 3.7248 3.9290 3.9290 4.2028 4.2028 4.7825 4.7825 4.8391 4.8391 4.9606 4.9606 5.2198 5.2198 5.2552 5.2552 5.3260 5.3260 5.7476 5.7476 6.1489 6.1489 6.4520 6.4520 6.7799 6.7799 6.9305 6.9305 8.4088 8.4088 9.2414 9.2414 9.8718 9.8718 10.9748 10.9748 12.0162 12.0162 k = 0.2317 0.1767 0.2197 ( 3198 PWs) bands (ev): -1.0400 -1.0400 3.5747 3.5747 3.7270 3.7270 3.9345 3.9345 4.1950 4.1950 4.8077 4.8077 4.8496 4.8496 5.0063 5.0063 5.2347 5.2347 5.2784 5.2784 5.3524 5.3524 5.7967 5.7967 6.1546 6.1546 6.4485 6.4485 6.8338 6.8338 6.9715 6.9715 8.3778 8.3778 9.1258 9.1258 9.7520 9.7520 10.9004 10.9004 12.0505 12.0505 k = 0.2195 0.1674 0.2081 ( 3199 PWs) bands (ev): -1.0960 -1.0960 3.6460 3.6460 3.7294 3.7294 3.9401 3.9401 4.1870 4.1870 4.8317 4.8317 4.8604 4.8604 5.0582 5.0582 5.2493 5.2493 5.3028 5.3028 5.3806 5.3806 5.8512 5.8512 6.1605 6.1605 6.4445 6.4445 6.8900 6.8900 7.0145 7.0145 8.3491 8.3491 9.0088 9.0088 9.6363 9.6363 10.8291 10.8291 12.0208 12.0208 k = 0.2073 0.1581 0.1966 ( 3196 PWs) bands (ev): -1.1489 -1.1489 3.7066 3.7066 3.7320 3.7320 3.9457 3.9457 4.1791 4.1791 4.8544 4.8544 4.8712 4.8712 5.1147 5.1147 5.2638 5.2638 5.3289 5.3289 5.4102 5.4102 5.9123 5.9123 6.1664 6.1664 6.4398 6.4398 6.9483 6.9483 7.0595 7.0595 8.3229 8.3229 8.8917 8.8917 9.5249 9.5249 10.7608 10.7608 11.9229 11.9229 k = 0.1951 0.1488 0.1850 ( 3196 PWs) bands (ev): -1.1989 -1.1989 3.7345 3.7345 3.7572 3.7572 3.9514 3.9514 4.1714 4.1714 4.8755 4.8755 4.8819 4.8819 5.1727 5.1727 5.2788 5.2788 5.3565 5.3565 5.4413 5.4413 5.9817 5.9817 6.1723 6.1723 6.4346 6.4346 7.0084 7.0084 7.1062 7.1062 8.2994 8.2994 8.7752 8.7752 9.4182 9.4182 10.6953 10.6953 11.7956 11.7956 k = 0.1829 0.1395 0.1735 ( 3188 PWs) bands (ev): -1.2460 -1.2460 3.7374 3.7374 3.7982 3.7982 3.9573 3.9573 4.1638 4.1638 4.8911 4.8911 4.8964 4.8964 5.2277 5.2277 5.2960 5.2960 5.3859 5.3859 5.4737 5.4737 6.0607 6.0607 6.1782 6.1782 6.4287 6.4287 7.0698 7.0698 7.1546 7.1546 8.2789 8.2789 8.6601 8.6601 9.3164 9.3164 10.6323 10.6323 11.6597 11.6597 k = 0.1707 0.1302 0.1619 ( 3195 PWs) bands (ev): -1.2900 -1.2900 3.7402 3.7402 3.8308 3.8308 3.9634 3.9634 4.1565 4.1565 4.9008 4.9008 4.9147 4.9147 5.2707 5.2707 5.3218 5.3218 5.4169 5.4169 5.5072 5.5072 6.1495 6.1495 6.1844 6.1844 6.4223 6.4223 7.1320 7.1320 7.2043 7.2043 8.2618 8.2618 8.5471 8.5471 9.2200 9.2200 10.5714 10.5714 11.5216 11.5216 k = 0.1585 0.1209 0.1503 ( 3198 PWs) bands (ev): -1.3310 -1.3310 3.7431 3.7431 3.8563 3.8563 3.9698 3.9698 4.1493 4.1493 4.9096 4.9096 4.9320 4.9320 5.2949 5.2949 5.3612 5.3612 5.4493 5.4493 5.5418 5.5418 6.1882 6.1882 6.2509 6.2509 6.4156 6.4156 7.1945 7.1945 7.2551 7.2551 8.2486 8.2486 8.4367 8.4367 9.1292 9.1292 10.5122 10.5122 11.3811 11.3811 k = 0.1463 0.1116 0.1388 ( 3198 PWs) bands (ev): -1.3690 -1.3690 3.7459 3.7459 3.8758 3.8758 3.9763 3.9763 4.1426 4.1426 4.9176 4.9176 4.9482 4.9482 5.3095 5.3095 5.4040 5.4040 5.4830 5.4830 5.5772 5.5772 6.1933 6.1933 6.3577 6.3577 6.4109 6.4109 7.2562 7.2562 7.3066 7.3066 8.2397 8.2397 8.3296 8.3296 9.0446 9.0446 10.4538 10.4538 11.2388 11.2388 k = 0.1341 0.1023 0.1272 ( 3194 PWs) bands (ev): -1.4040 -1.4040 3.7486 3.7486 3.8906 3.8906 3.9827 3.9827 4.1362 4.1362 4.9248 4.9248 4.9631 4.9631 5.3208 5.3208 5.4434 5.4434 5.5176 5.5176 5.6132 5.6132 6.1976 6.1976 6.3953 6.3953 6.4836 6.4836 7.3165 7.3165 7.3585 7.3585 8.2245 8.2245 8.2378 8.2378 8.9667 8.9667 10.3953 10.3953 11.1003 11.1003 k = 0.1220 0.0930 0.1156 ( 3194 PWs) bands (ev): -1.4359 -1.4359 3.7512 3.7512 3.9017 3.9017 3.9888 3.9888 4.1303 4.1303 4.9312 4.9312 4.9767 4.9767 5.3303 5.3303 5.4780 5.4780 5.5528 5.5528 5.6495 5.6495 6.2011 6.2011 6.3882 6.3882 6.6069 6.6069 7.3742 7.3742 7.4102 7.4102 8.1268 8.1268 8.2385 8.2385 8.8961 8.8961 10.3350 10.3350 10.9699 10.9699 k = 0.1098 0.0837 0.1041 ( 3194 PWs) bands (ev): -1.4649 -1.4649 3.7537 3.7537 3.9100 3.9100 3.9944 3.9944 4.1247 4.1247 4.9367 4.9367 4.9892 4.9892 5.3387 5.3387 5.5079 5.5079 5.5879 5.5879 5.6859 5.6859 6.2036 6.2036 6.3798 6.3798 6.7350 6.7350 7.4285 7.4285 7.4610 7.4610 8.0329 8.0329 8.2467 8.2467 8.8338 8.8338 10.2711 10.2711 10.8503 10.8503 k = 0.0976 0.0744 0.0925 ( 3190 PWs) bands (ev): -1.4908 -1.4908 3.7561 3.7561 3.9162 3.9162 3.9993 3.9993 4.1198 4.1198 4.9417 4.9417 5.0003 5.0003 5.3461 5.3461 5.5332 5.5332 5.6226 5.6226 5.7220 5.7220 6.2046 6.2046 6.3716 6.3716 6.8639 6.8639 7.4786 7.4786 7.5099 7.5099 7.9447 7.9447 8.2612 8.2612 8.7809 8.7809 10.2014 10.2014 10.7441 10.7441 k = 0.0854 0.0651 0.0809 ( 3188 PWs) bands (ev): -1.5136 -1.5136 3.7582 3.7582 3.9210 3.9210 4.0035 4.0035 4.1153 4.1153 4.9458 4.9458 5.0102 5.0102 5.3525 5.3525 5.5545 5.5545 5.6561 5.6561 5.7572 5.7572 6.2041 6.2041 6.3640 6.3640 6.9899 6.9899 7.5243 7.5243 7.5560 7.5560 7.8631 7.8631 8.2811 8.2811 8.7395 8.7395 10.1240 10.1240 10.6530 10.6530 k = 0.0732 0.0558 0.0694 ( 3189 PWs) bands (ev): -1.5335 -1.5335 3.7601 3.7601 3.9246 3.9246 4.0070 4.0070 4.1114 4.1114 4.9492 4.9492 5.0188 5.0188 5.3580 5.3580 5.5722 5.5722 5.6876 5.6876 5.7909 5.7909 6.2015 6.2015 6.3577 6.3577 7.1090 7.1090 7.5654 7.5654 7.5986 7.5986 7.7890 7.7890 8.3043 8.3043 8.7120 8.7120 10.0384 10.0384 10.5771 10.5771 k = 0.0610 0.0465 0.0578 ( 3188 PWs) bands (ev): -1.5502 -1.5502 3.7617 3.7617 3.9273 3.9273 4.0098 4.0098 4.1080 4.1080 4.9521 4.9521 5.0261 5.0261 5.3627 5.3627 5.5866 5.5866 5.7165 5.7165 5.8224 5.8224 6.1969 6.1969 6.3529 6.3529 7.2164 7.2164 7.6023 7.6023 7.6368 7.6368 7.7237 7.7237 8.3270 8.3270 8.7017 8.7017 9.9462 9.9462 10.5149 10.5149 k = 0.0488 0.0372 0.0463 ( 3190 PWs) bands (ev): -1.5640 -1.5640 3.7631 3.7631 3.9294 3.9294 4.0121 4.0121 4.1052 4.1052 4.9543 4.9543 5.0321 5.0321 5.3665 5.3665 5.5981 5.5981 5.7418 5.7418 5.8508 5.8508 6.1906 6.1906 6.3498 6.3498 7.3075 7.3075 7.6353 7.6353 7.6650 7.6650 7.6736 7.6736 8.3450 8.3450 8.7110 8.7110 9.8507 9.8507 10.4633 10.4633 k = 0.0366 0.0279 0.0347 ( 3187 PWs) bands (ev): -1.5746 -1.5746 3.7641 3.7641 3.9309 3.9309 4.0138 4.0138 4.1029 4.1029 4.9561 4.9561 5.0367 5.0367 5.3696 5.3696 5.6069 5.6069 5.7627 5.7627 5.8750 5.8750 6.1834 6.1834 6.3481 6.3481 7.3780 7.3780 7.6212 7.6212 7.6673 7.6673 7.6987 7.6987 8.3560 8.3560 8.7381 8.7381 9.7575 9.7575 10.4198 10.4198 k = 0.0244 0.0186 0.0231 ( 3184 PWs) bands (ev): -1.5823 -1.5823 3.7649 3.7649 3.9319 3.9319 4.0149 4.0149 4.1014 4.1014 4.9573 4.9573 5.0401 5.0401 5.3717 5.3717 5.6130 5.6130 5.7784 5.7784 5.8939 5.8939 6.1765 6.1765 6.3475 6.3475 7.4264 7.4264 7.5884 7.5884 7.6918 7.6918 7.7207 7.7207 8.3612 8.3612 8.7747 8.7747 9.6753 9.6753 10.3843 10.3843 k = 0.0122 0.0093 0.0116 ( 3174 PWs) bands (ev): -1.5869 -1.5869 3.7654 3.7654 3.9325 3.9325 4.0156 4.0156 4.1006 4.1006 4.9580 4.9580 5.0421 5.0421 5.3730 5.3730 5.6166 5.6166 5.7882 5.7882 5.9061 5.9061 6.1714 6.1714 6.3474 6.3474 7.4538 7.4538 7.5682 7.5682 7.7081 7.7081 7.7356 7.7356 8.3629 8.3629 8.8071 8.8071 9.6163 9.6163 10.3594 10.3594 k = 0.0000 0.0000 0.0000 ( 3179 PWs) bands (ev): -1.5884 -1.5884 3.7656 3.7656 3.9326 3.9326 4.0158 4.0158 4.1003 4.1003 4.9583 4.9583 5.0427 5.0427 5.3733 5.3733 5.6178 5.6178 5.7915 5.7915 5.9103 5.9103 6.1696 6.1696 6.3474 6.3474 7.4626 7.4626 7.5614 7.5614 7.7136 7.7136 7.7411 7.7411 8.3633 8.3633 8.8203 8.8203 9.5944 9.5944 10.3501 10.3501 Writing output data file Al2Cu.save init_run : 3.67s CPU 13.48s WALL ( 1 calls) electrons : 632.56s CPU 641.38s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.49s CPU 1.45s WALL ( 1 calls) Called by electrons: c_bands : 632.52s CPU 641.08s WALL ( 1 calls) v_of_rho : 0.16s CPU 0.96s WALL ( 1 calls) v_h : 0.01s CPU 0.15s WALL ( 1 calls) v_xc : 0.14s CPU 0.59s WALL ( 1 calls) newd : 0.37s CPU 0.48s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.14s WALL ( 417 calls) cegterg : 541.54s CPU 545.57s WALL ( 1059 calls) Called by sum_band: Called by *egterg: h_psi : 259.38s CPU 269.05s WALL ( 18607 calls) s_psi : 23.14s CPU 23.70s WALL ( 18607 calls) g_psi : 0.52s CPU 0.58s WALL ( 17131 calls) cdiaghg : 198.34s CPU 194.23s WALL ( 17548 calls) cegterg:over : 41.15s CPU 37.65s WALL ( 17131 calls) cegterg:upda : 6.21s CPU 10.20s WALL ( 17131 calls) cegterg:last : 6.57s CPU 7.60s WALL ( 2525 calls) Called by h_psi: h_psi:vloc : 208.18s CPU 216.78s WALL ( 18607 calls) h_psi:vnl : 50.95s CPU 51.63s WALL ( 18607 calls) add_vuspsi : 15.15s CPU 19.33s WALL ( 18607 calls) General routines calbec : 35.72s CPU 32.15s WALL ( 18607 calls) fft : 0.35s CPU 1.27s WALL ( 19 calls) ffts : 0.01s CPU 0.04s WALL ( 4 calls) fftw : 200.34s CPU 206.81s WALL ( 1313792 calls) interpolate : 0.02s CPU 0.07s WALL ( 4 calls) davcio : 0.04s CPU 2.92s WALL ( 834 calls) Parallel routines fft_scatter : 121.08s CPU 123.89s WALL ( 1313815 calls) PWSCF : 11m28.55s CPU 13m28.63s WALL This run was terminated on: 12: 5:44 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=