Program PWSCF v.5.1.1 starts on 27Aug2015 at 2:45:44 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./CdSe.save/ file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 63 15 4 2290 258 41 Max 64 16 5 2293 273 46 Sum 3037 721 211 110011 12675 2085 bravais-lattice index = 14 lattice parameter (alat) = 8.2940 a.u. unit-cell volume = 403.4426 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 639.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.294030 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cd read from file: /home/autes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 PseudoPot. # 2 for Se read from file: /home/autes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) Se 6.00 78.96000 Se( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 337 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 2) = ( 0.0098039 -0.0056603 0.0080049), wk = 0.0029674 k( 3) = ( 0.0196078 -0.0113206 0.0160097), wk = 0.0029674 k( 4) = ( 0.0294118 -0.0169809 0.0240146), wk = 0.0029674 k( 5) = ( 0.0392157 -0.0226412 0.0320195), wk = 0.0029674 k( 6) = ( 0.0490196 -0.0283015 0.0400243), wk = 0.0029674 k( 7) = ( 0.0588235 -0.0339618 0.0480292), wk = 0.0029674 k( 8) = ( 0.0686275 -0.0396221 0.0560341), wk = 0.0029674 k( 9) = ( 0.0784314 -0.0452824 0.0640389), wk = 0.0029674 k( 10) = ( 0.0882353 -0.0509427 0.0720438), wk = 0.0029674 k( 11) = ( 0.0980392 -0.0566030 0.0800487), wk = 0.0029674 k( 12) = ( 0.1078431 -0.0622633 0.0880536), wk = 0.0029674 k( 13) = ( 0.1176471 -0.0679236 0.0960584), wk = 0.0029674 k( 14) = ( 0.1274510 -0.0735839 0.1040633), wk = 0.0029674 k( 15) = ( 0.1372549 -0.0792442 0.1120682), wk = 0.0029674 k( 16) = ( 0.1470588 -0.0849044 0.1200730), wk = 0.0029674 k( 17) = ( 0.1568627 -0.0905648 0.1280779), wk = 0.0029674 k( 18) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0029674 k( 19) = ( 0.1764706 -0.1018853 0.1440876), wk = 0.0029674 k( 20) = ( 0.1862745 -0.1075456 0.1520925), wk = 0.0029674 k( 21) = ( 0.1960784 -0.1132059 0.1600974), wk = 0.0029674 k( 22) = ( 0.2058823 -0.1188662 0.1681022), wk = 0.0029674 k( 23) = ( 0.2156863 -0.1245265 0.1761071), wk = 0.0029674 k( 24) = ( 0.2254902 -0.1301868 0.1841120), wk = 0.0029674 k( 25) = ( 0.2352941 -0.1358471 0.1921168), wk = 0.0029674 k( 26) = ( 0.2450980 -0.1415074 0.2001217), wk = 0.0029674 k( 27) = ( 0.2549020 -0.1471677 0.2081266), wk = 0.0029674 k( 28) = ( 0.2647059 -0.1528280 0.2161314), wk = 0.0029674 k( 29) = ( 0.2745098 -0.1584883 0.2241363), wk = 0.0029674 k( 30) = ( 0.2843137 -0.1641486 0.2321412), wk = 0.0029674 k( 31) = ( 0.2941177 -0.1698089 0.2401461), wk = 0.0029674 k( 32) = ( 0.3039216 -0.1754692 0.2481509), wk = 0.0029674 k( 33) = ( 0.3137255 -0.1811295 0.2561558), wk = 0.0029674 k( 34) = ( 0.3235294 -0.1867898 0.2641607), wk = 0.0029674 k( 35) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0029674 k( 36) = ( 0.3431373 -0.1981104 0.2801704), wk = 0.0029674 k( 37) = ( 0.3529412 -0.2037707 0.2881753), wk = 0.0029674 k( 38) = ( 0.3627451 -0.2094310 0.2961801), wk = 0.0029674 k( 39) = ( 0.3725490 -0.2150913 0.3041850), wk = 0.0029674 k( 40) = ( 0.3823529 -0.2207516 0.3121899), wk = 0.0029674 k( 41) = ( 0.3921569 -0.2264119 0.3201947), wk = 0.0029674 k( 42) = ( 0.4019608 -0.2320722 0.3281996), wk = 0.0029674 k( 43) = ( 0.4117647 -0.2377325 0.3362045), wk = 0.0029674 k( 44) = ( 0.4215686 -0.2433928 0.3442093), wk = 0.0029674 k( 45) = ( 0.4313726 -0.2490531 0.3522142), wk = 0.0029674 k( 46) = ( 0.4411765 -0.2547134 0.3602191), wk = 0.0029674 k( 47) = ( 0.4509804 -0.2603736 0.3682239), wk = 0.0029674 k( 48) = ( 0.4607843 -0.2660339 0.3762288), wk = 0.0029674 k( 49) = ( 0.4705882 -0.2716942 0.3842337), wk = 0.0029674 k( 50) = ( 0.4803922 -0.2773545 0.3922386), wk = 0.0029674 k( 51) = ( 0.4901961 -0.2830148 0.4002434), wk = 0.0029674 k( 52) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029674 k( 53) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029674 k( 54) = ( 0.5000000 -0.2775723 0.4160992), wk = 0.0029674 k( 55) = ( 0.5000000 -0.2664694 0.4239501), wk = 0.0029674 k( 56) = ( 0.5000000 -0.2553665 0.4318011), wk = 0.0029674 k( 57) = ( 0.5000000 -0.2442636 0.4396520), wk = 0.0029674 k( 58) = ( 0.5000000 -0.2331607 0.4475029), wk = 0.0029674 k( 59) = ( 0.5000000 -0.2220578 0.4553539), wk = 0.0029674 k( 60) = ( 0.5000000 -0.2109549 0.4632048), wk = 0.0029674 k( 61) = ( 0.5000000 -0.1998520 0.4710557), wk = 0.0029674 k( 62) = ( 0.5000000 -0.1887491 0.4789066), wk = 0.0029674 k( 63) = ( 0.5000000 -0.1776462 0.4867576), wk = 0.0029674 k( 64) = ( 0.5000000 -0.1665433 0.4946085), wk = 0.0029674 k( 65) = ( 0.5000000 -0.1554405 0.5024594), wk = 0.0029674 k( 66) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0029674 k( 67) = ( 0.5000000 -0.1332347 0.5181613), wk = 0.0029674 k( 68) = ( 0.5000000 -0.1221318 0.5260122), wk = 0.0029674 k( 69) = ( 0.5000000 -0.1110289 0.5338631), wk = 0.0029674 k( 70) = ( 0.5000000 -0.0999260 0.5417141), wk = 0.0029674 k( 71) = ( 0.5000000 -0.0888231 0.5495650), wk = 0.0029674 k( 72) = ( 0.5000000 -0.0777202 0.5574159), wk = 0.0029674 k( 73) = ( 0.5000000 -0.0666173 0.5652669), wk = 0.0029674 k( 74) = ( 0.5000000 -0.0555144 0.5731178), wk = 0.0029674 k( 75) = ( 0.5000000 -0.0444116 0.5809687), wk = 0.0029674 k( 76) = ( 0.5000000 -0.0333087 0.5888197), wk = 0.0029674 k( 77) = ( 0.5000000 -0.0222058 0.5966706), wk = 0.0029674 k( 78) = ( 0.5000000 -0.0111029 0.6045215), wk = 0.0029674 k( 79) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0029674 k( 80) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0029674 k( 81) = ( 0.4930556 0.0120281 0.6123724), wk = 0.0029674 k( 82) = ( 0.4861111 0.0240563 0.6123724), wk = 0.0029674 k( 83) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0029674 k( 84) = ( 0.4722222 0.0481125 0.6123724), wk = 0.0029674 k( 85) = ( 0.4652778 0.0601406 0.6123724), wk = 0.0029674 k( 86) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0029674 k( 87) = ( 0.4513889 0.0841969 0.6123724), wk = 0.0029674 k( 88) = ( 0.4444444 0.0962251 0.6123724), wk = 0.0029674 k( 89) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0029674 k( 90) = ( 0.4305556 0.1202813 0.6123724), wk = 0.0029674 k( 91) = ( 0.4236111 0.1323094 0.6123724), wk = 0.0029674 k( 92) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0029674 k( 93) = ( 0.4097222 0.1563657 0.6123724), wk = 0.0029674 k( 94) = ( 0.4027778 0.1683938 0.6123724), wk = 0.0029674 k( 95) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0029674 k( 96) = ( 0.3888889 0.1924501 0.6123724), wk = 0.0029674 k( 97) = ( 0.3819444 0.2044782 0.6123724), wk = 0.0029674 k( 98) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029674 k( 99) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029674 k( 100) = ( 0.3680556 0.2124970 0.6010322), wk = 0.0029674 k( 101) = ( 0.3611111 0.2084876 0.5896920), wk = 0.0029674 k( 102) = ( 0.3541667 0.2044782 0.5783517), wk = 0.0029674 k( 103) = ( 0.3472222 0.2004688 0.5670115), wk = 0.0029674 k( 104) = ( 0.3402778 0.1964595 0.5556713), wk = 0.0029674 k( 105) = ( 0.3333333 0.1924501 0.5443311), wk = 0.0029674 k( 106) = ( 0.3263889 0.1884407 0.5329908), wk = 0.0029674 k( 107) = ( 0.3194444 0.1844313 0.5216506), wk = 0.0029674 k( 108) = ( 0.3125000 0.1804220 0.5103104), wk = 0.0029674 k( 109) = ( 0.3055556 0.1764126 0.4989701), wk = 0.0029674 k( 110) = ( 0.2986111 0.1724032 0.4876299), wk = 0.0029674 k( 111) = ( 0.2916667 0.1683938 0.4762897), wk = 0.0029674 k( 112) = ( 0.2847222 0.1643845 0.4649494), wk = 0.0029674 k( 113) = ( 0.2777778 0.1603751 0.4536092), wk = 0.0029674 k( 114) = ( 0.2708333 0.1563657 0.4422690), wk = 0.0029674 k( 115) = ( 0.2638889 0.1523563 0.4309288), wk = 0.0029674 k( 116) = ( 0.2569444 0.1483469 0.4195885), wk = 0.0029674 k( 117) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0029674 k( 118) = ( 0.2430556 0.1403282 0.3969081), wk = 0.0029674 k( 119) = ( 0.2361111 0.1363188 0.3855678), wk = 0.0029674 k( 120) = ( 0.2291667 0.1323094 0.3742276), wk = 0.0029674 k( 121) = ( 0.2222222 0.1283001 0.3628874), wk = 0.0029674 k( 122) = ( 0.2152778 0.1242907 0.3515471), wk = 0.0029674 k( 123) = ( 0.2083333 0.1202813 0.3402069), wk = 0.0029674 k( 124) = ( 0.2013889 0.1162719 0.3288667), wk = 0.0029674 k( 125) = ( 0.1944444 0.1122625 0.3175265), wk = 0.0029674 k( 126) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0029674 k( 127) = ( 0.1805556 0.1042438 0.2948460), wk = 0.0029674 k( 128) = ( 0.1736111 0.1002344 0.2835058), wk = 0.0029674 k( 129) = ( 0.1666667 0.0962250 0.2721655), wk = 0.0029674 k( 130) = ( 0.1597222 0.0922157 0.2608253), wk = 0.0029674 k( 131) = ( 0.1527778 0.0882063 0.2494851), wk = 0.0029674 k( 132) = ( 0.1458333 0.0841969 0.2381448), wk = 0.0029674 k( 133) = ( 0.1388889 0.0801875 0.2268046), wk = 0.0029674 k( 134) = ( 0.1319444 0.0761782 0.2154644), wk = 0.0029674 k( 135) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0029674 k( 136) = ( 0.1180556 0.0681594 0.1927839), wk = 0.0029674 k( 137) = ( 0.1111111 0.0641500 0.1814437), wk = 0.0029674 k( 138) = ( 0.1041667 0.0601407 0.1701034), wk = 0.0029674 k( 139) = ( 0.0972222 0.0561313 0.1587632), wk = 0.0029674 k( 140) = ( 0.0902778 0.0521219 0.1474230), wk = 0.0029674 k( 141) = ( 0.0833333 0.0481125 0.1360828), wk = 0.0029674 k( 142) = ( 0.0763889 0.0441031 0.1247425), wk = 0.0029674 k( 143) = ( 0.0694444 0.0400938 0.1134023), wk = 0.0029674 k( 144) = ( 0.0625000 0.0360844 0.1020621), wk = 0.0029674 k( 145) = ( 0.0555556 0.0320750 0.0907218), wk = 0.0029674 k( 146) = ( 0.0486111 0.0280656 0.0793816), wk = 0.0029674 k( 147) = ( 0.0416667 0.0240563 0.0680414), wk = 0.0029674 k( 148) = ( 0.0347222 0.0200469 0.0567011), wk = 0.0029674 k( 149) = ( 0.0277778 0.0160375 0.0453609), wk = 0.0029674 k( 150) = ( 0.0208333 0.0120281 0.0340207), wk = 0.0029674 k( 151) = ( 0.0138889 0.0080188 0.0226805), wk = 0.0029674 k( 152) = ( 0.0069444 0.0040094 0.0113402), wk = 0.0029674 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 155) = ( 0.0113636 0.0065608 0.0046392), wk = 0.0029674 k( 156) = ( 0.0227273 0.0131216 0.0092784), wk = 0.0029674 k( 157) = ( 0.0340909 0.0196824 0.0139176), wk = 0.0029674 k( 158) = ( 0.0454546 0.0262432 0.0185567), wk = 0.0029674 k( 159) = ( 0.0568182 0.0328040 0.0231959), wk = 0.0029674 k( 160) = ( 0.0681818 0.0393648 0.0278351), wk = 0.0029674 k( 161) = ( 0.0795455 0.0459256 0.0324743), wk = 0.0029674 k( 162) = ( 0.0909091 0.0524864 0.0371135), wk = 0.0029674 k( 163) = ( 0.1022727 0.0590472 0.0417527), wk = 0.0029674 k( 164) = ( 0.1136364 0.0656080 0.0463918), wk = 0.0029674 k( 165) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0029674 k( 166) = ( 0.1363636 0.0787296 0.0556702), wk = 0.0029674 k( 167) = ( 0.1477273 0.0852904 0.0603094), wk = 0.0029674 k( 168) = ( 0.1590909 0.0918512 0.0649486), wk = 0.0029674 k( 169) = ( 0.1704546 0.0984120 0.0695878), wk = 0.0029674 k( 170) = ( 0.1818182 0.1049728 0.0742270), wk = 0.0029674 k( 171) = ( 0.1931818 0.1115336 0.0788661), wk = 0.0029674 k( 172) = ( 0.2045454 0.1180944 0.0835053), wk = 0.0029674 k( 173) = ( 0.2159091 0.1246552 0.0881445), wk = 0.0029674 k( 174) = ( 0.2272727 0.1312160 0.0927837), wk = 0.0029674 k( 175) = ( 0.2386364 0.1377768 0.0974229), wk = 0.0029674 k( 176) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0029674 k( 177) = ( 0.2613636 0.1508984 0.1067013), wk = 0.0029674 k( 178) = ( 0.2727273 0.1574592 0.1113404), wk = 0.0029674 k( 179) = ( 0.2840909 0.1640200 0.1159796), wk = 0.0029674 k( 180) = ( 0.2954545 0.1705808 0.1206188), wk = 0.0029674 k( 181) = ( 0.3068182 0.1771416 0.1252580), wk = 0.0029674 k( 182) = ( 0.3181818 0.1837024 0.1298972), wk = 0.0029674 k( 183) = ( 0.3295455 0.1902632 0.1345364), wk = 0.0029674 k( 184) = ( 0.3409091 0.1968240 0.1391756), wk = 0.0029674 k( 185) = ( 0.3522727 0.2033848 0.1438147), wk = 0.0029674 k( 186) = ( 0.3636364 0.2099456 0.1484539), wk = 0.0029674 k( 187) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0029674 k( 188) = ( 0.3863636 0.2230672 0.1577323), wk = 0.0029674 k( 189) = ( 0.3977273 0.2296279 0.1623715), wk = 0.0029674 k( 190) = ( 0.4090909 0.2361887 0.1670107), wk = 0.0029674 k( 191) = ( 0.4204545 0.2427495 0.1716499), wk = 0.0029674 k( 192) = ( 0.4318182 0.2493103 0.1762890), wk = 0.0029674 k( 193) = ( 0.4431818 0.2558711 0.1809282), wk = 0.0029674 k( 194) = ( 0.4545455 0.2624319 0.1855674), wk = 0.0029674 k( 195) = ( 0.4659091 0.2689927 0.1902066), wk = 0.0029674 k( 196) = ( 0.4772727 0.2755535 0.1948458), wk = 0.0029674 k( 197) = ( 0.4886364 0.2821143 0.1994850), wk = 0.0029674 k( 198) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029674 k( 199) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029674 k( 200) = ( 0.5040323 0.2770350 0.2107088), wk = 0.0029674 k( 201) = ( 0.5080645 0.2653949 0.2172934), wk = 0.0029674 k( 202) = ( 0.5120968 0.2537548 0.2238781), wk = 0.0029674 k( 203) = ( 0.5161290 0.2421146 0.2304627), wk = 0.0029674 k( 204) = ( 0.5201613 0.2304745 0.2370474), wk = 0.0029674 k( 205) = ( 0.5241936 0.2188344 0.2436320), wk = 0.0029674 k( 206) = ( 0.5282258 0.2071943 0.2502167), wk = 0.0029674 k( 207) = ( 0.5322581 0.1955541 0.2568013), wk = 0.0029674 k( 208) = ( 0.5362903 0.1839140 0.2633860), wk = 0.0029674 k( 209) = ( 0.5403226 0.1722739 0.2699706), wk = 0.0029674 k( 210) = ( 0.5443548 0.1606337 0.2765553), wk = 0.0029674 k( 211) = ( 0.5483871 0.1489936 0.2831399), wk = 0.0029674 k( 212) = ( 0.5524193 0.1373535 0.2897246), wk = 0.0029674 k( 213) = ( 0.5564516 0.1257134 0.2963092), wk = 0.0029674 k( 214) = ( 0.5604839 0.1140732 0.3028939), wk = 0.0029674 k( 215) = ( 0.5645161 0.1024331 0.3094785), wk = 0.0029674 k( 216) = ( 0.5685484 0.0907930 0.3160632), wk = 0.0029674 k( 217) = ( 0.5725807 0.0791529 0.3226478), wk = 0.0029674 k( 218) = ( 0.5766129 0.0675127 0.3292325), wk = 0.0029674 k( 219) = ( 0.5806452 0.0558726 0.3358171), wk = 0.0029674 k( 220) = ( 0.5846774 0.0442325 0.3424018), wk = 0.0029674 k( 221) = ( 0.5887097 0.0325924 0.3489864), wk = 0.0029674 k( 222) = ( 0.5927419 0.0209522 0.3555711), wk = 0.0029674 k( 223) = ( 0.5967742 0.0093121 0.3621557), wk = 0.0029674 k( 224) = ( 0.6008064 -0.0023280 0.3687404), wk = 0.0029674 k( 225) = ( 0.6048387 -0.0139682 0.3753250), wk = 0.0029674 k( 226) = ( 0.6088710 -0.0256083 0.3819097), wk = 0.0029674 k( 227) = ( 0.6129032 -0.0372484 0.3884943), wk = 0.0029674 k( 228) = ( 0.6169355 -0.0488885 0.3950790), wk = 0.0029674 k( 229) = ( 0.6209677 -0.0605287 0.4016636), wk = 0.0029674 k( 230) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029674 k( 231) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029674 k( 232) = ( 0.6180556 -0.0681594 0.4195885), wk = 0.0029674 k( 233) = ( 0.6111111 -0.0641500 0.4309288), wk = 0.0029674 k( 234) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0029674 k( 235) = ( 0.5972222 -0.0561313 0.4536092), wk = 0.0029674 k( 236) = ( 0.5902778 -0.0521219 0.4649494), wk = 0.0029674 k( 237) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0029674 k( 238) = ( 0.5763889 -0.0441031 0.4876299), wk = 0.0029674 k( 239) = ( 0.5694444 -0.0400938 0.4989701), wk = 0.0029674 k( 240) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0029674 k( 241) = ( 0.5555556 -0.0320750 0.5216506), wk = 0.0029674 k( 242) = ( 0.5486111 -0.0280656 0.5329908), wk = 0.0029674 k( 243) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0029674 k( 244) = ( 0.5347222 -0.0200469 0.5556713), wk = 0.0029674 k( 245) = ( 0.5277778 -0.0160375 0.5670115), wk = 0.0029674 k( 246) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0029674 k( 247) = ( 0.5138889 -0.0080188 0.5896920), wk = 0.0029674 k( 248) = ( 0.5069444 -0.0040094 0.6010322), wk = 0.0029674 k( 249) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0029674 k( 250) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0029674 k( 251) = ( 0.5000000 0.0080187 0.6010322), wk = 0.0029674 k( 252) = ( 0.5000000 0.0160375 0.5896920), wk = 0.0029674 k( 253) = ( 0.5000000 0.0240563 0.5783518), wk = 0.0029674 k( 254) = ( 0.5000000 0.0320750 0.5670115), wk = 0.0029674 k( 255) = ( 0.5000000 0.0400938 0.5556713), wk = 0.0029674 k( 256) = ( 0.5000000 0.0481125 0.5443310), wk = 0.0029674 k( 257) = ( 0.5000000 0.0561313 0.5329908), wk = 0.0029674 k( 258) = ( 0.5000000 0.0641500 0.5216506), wk = 0.0029674 k( 259) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0029674 k( 260) = ( 0.5000000 0.0801875 0.4989701), wk = 0.0029674 k( 261) = ( 0.5000000 0.0882063 0.4876299), wk = 0.0029674 k( 262) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0029674 k( 263) = ( 0.5000000 0.1042438 0.4649494), wk = 0.0029674 k( 264) = ( 0.5000000 0.1122625 0.4536092), wk = 0.0029674 k( 265) = ( 0.5000000 0.1202813 0.4422690), wk = 0.0029674 k( 266) = ( 0.5000000 0.1283001 0.4309288), wk = 0.0029674 k( 267) = ( 0.5000000 0.1363188 0.4195885), wk = 0.0029674 k( 268) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0029674 k( 269) = ( 0.5000000 0.1523563 0.3969081), wk = 0.0029674 k( 270) = ( 0.5000000 0.1603751 0.3855678), wk = 0.0029674 k( 271) = ( 0.5000000 0.1683938 0.3742276), wk = 0.0029674 k( 272) = ( 0.5000000 0.1764126 0.3628874), wk = 0.0029674 k( 273) = ( 0.5000000 0.1844313 0.3515471), wk = 0.0029674 k( 274) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0029674 k( 275) = ( 0.5000000 0.2004688 0.3288667), wk = 0.0029674 k( 276) = ( 0.5000000 0.2084876 0.3175264), wk = 0.0029674 k( 277) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0029674 k( 278) = ( 0.5000000 0.2245251 0.2948460), wk = 0.0029674 k( 279) = ( 0.5000000 0.2325439 0.2835058), wk = 0.0029674 k( 280) = ( 0.5000000 0.2405626 0.2721655), wk = 0.0029674 k( 281) = ( 0.5000000 0.2485814 0.2608253), wk = 0.0029674 k( 282) = ( 0.5000000 0.2566001 0.2494851), wk = 0.0029674 k( 283) = ( 0.5000000 0.2646189 0.2381448), wk = 0.0029674 k( 284) = ( 0.5000000 0.2726376 0.2268046), wk = 0.0029674 k( 285) = ( 0.5000000 0.2806564 0.2154644), wk = 0.0029674 k( 286) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029674 k( 287) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029674 k( 288) = ( 0.4959677 0.2863471 0.2172935), wk = 0.0029674 k( 289) = ( 0.4919355 0.2840191 0.2304627), wk = 0.0029674 k( 290) = ( 0.4879032 0.2816911 0.2436320), wk = 0.0029674 k( 291) = ( 0.4838710 0.2793630 0.2568013), wk = 0.0029674 k( 292) = ( 0.4798387 0.2770350 0.2699706), wk = 0.0029674 k( 293) = ( 0.4758064 0.2747070 0.2831399), wk = 0.0029674 k( 294) = ( 0.4717742 0.2723790 0.2963092), wk = 0.0029674 k( 295) = ( 0.4677419 0.2700509 0.3094785), wk = 0.0029674 k( 296) = ( 0.4637097 0.2677229 0.3226478), wk = 0.0029674 k( 297) = ( 0.4596774 0.2653949 0.3358171), wk = 0.0029674 k( 298) = ( 0.4556452 0.2630669 0.3489864), wk = 0.0029674 k( 299) = ( 0.4516129 0.2607388 0.3621557), wk = 0.0029674 k( 300) = ( 0.4475807 0.2584108 0.3753250), wk = 0.0029674 k( 301) = ( 0.4435484 0.2560828 0.3884943), wk = 0.0029674 k( 302) = ( 0.4395161 0.2537548 0.4016636), wk = 0.0029674 k( 303) = ( 0.4354839 0.2514267 0.4148329), wk = 0.0029674 k( 304) = ( 0.4314516 0.2490987 0.4280022), wk = 0.0029674 k( 305) = ( 0.4274193 0.2467707 0.4411715), wk = 0.0029674 k( 306) = ( 0.4233871 0.2444427 0.4543408), wk = 0.0029674 k( 307) = ( 0.4193548 0.2421146 0.4675101), wk = 0.0029674 k( 308) = ( 0.4153226 0.2397866 0.4806794), wk = 0.0029674 k( 309) = ( 0.4112903 0.2374586 0.4938487), wk = 0.0029674 k( 310) = ( 0.4072581 0.2351306 0.5070180), wk = 0.0029674 k( 311) = ( 0.4032258 0.2328025 0.5201873), wk = 0.0029674 k( 312) = ( 0.3991936 0.2304745 0.5333566), wk = 0.0029674 k( 313) = ( 0.3951613 0.2281465 0.5465259), wk = 0.0029674 k( 314) = ( 0.3911290 0.2258185 0.5596952), wk = 0.0029674 k( 315) = ( 0.3870968 0.2234904 0.5728645), wk = 0.0029674 k( 316) = ( 0.3830645 0.2211624 0.5860338), wk = 0.0029674 k( 317) = ( 0.3790323 0.2188344 0.5992031), wk = 0.0029674 k( 318) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029674 k( 319) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029674 k( 320) = ( 0.6180556 -0.0841969 0.4082483), wk = 0.0029674 k( 321) = ( 0.6111111 -0.0962250 0.4082483), wk = 0.0029674 k( 322) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0029674 k( 323) = ( 0.5972222 -0.1202813 0.4082483), wk = 0.0029674 k( 324) = ( 0.5902778 -0.1323094 0.4082483), wk = 0.0029674 k( 325) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0029674 k( 326) = ( 0.5763889 -0.1563657 0.4082483), wk = 0.0029674 k( 327) = ( 0.5694444 -0.1683938 0.4082483), wk = 0.0029674 k( 328) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0029674 k( 329) = ( 0.5555556 -0.1924501 0.4082483), wk = 0.0029674 k( 330) = ( 0.5486111 -0.2044782 0.4082483), wk = 0.0029674 k( 331) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0029674 k( 332) = ( 0.5347222 -0.2285345 0.4082483), wk = 0.0029674 k( 333) = ( 0.5277778 -0.2405626 0.4082483), wk = 0.0029674 k( 334) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0029674 k( 335) = ( 0.5138889 -0.2646189 0.4082483), wk = 0.0029674 k( 336) = ( 0.5069444 -0.2766470 0.4082483), wk = 0.0029674 k( 337) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029674 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 2) = ( 0.0098039 0.0000000 0.0098039), wk = 0.0029674 k( 3) = ( 0.0196078 0.0000000 0.0196078), wk = 0.0029674 k( 4) = ( 0.0294118 0.0000000 0.0294118), wk = 0.0029674 k( 5) = ( 0.0392157 0.0000000 0.0392157), wk = 0.0029674 k( 6) = ( 0.0490196 -0.0000000 0.0490196), wk = 0.0029674 k( 7) = ( 0.0588235 -0.0000000 0.0588235), wk = 0.0029674 k( 8) = ( 0.0686275 0.0000000 0.0686275), wk = 0.0029674 k( 9) = ( 0.0784314 0.0000000 0.0784314), wk = 0.0029674 k( 10) = ( 0.0882353 0.0000000 0.0882353), wk = 0.0029674 k( 11) = ( 0.0980392 -0.0000000 0.0980392), wk = 0.0029674 k( 12) = ( 0.1078431 0.0000000 0.1078431), wk = 0.0029674 k( 13) = ( 0.1176471 -0.0000000 0.1176471), wk = 0.0029674 k( 14) = ( 0.1274510 0.0000000 0.1274510), wk = 0.0029674 k( 15) = ( 0.1372549 0.0000000 0.1372549), wk = 0.0029674 k( 16) = ( 0.1470588 0.0000000 0.1470588), wk = 0.0029674 k( 17) = ( 0.1568627 0.0000000 0.1568627), wk = 0.0029674 k( 18) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0029674 k( 19) = ( 0.1764706 0.0000000 0.1764706), wk = 0.0029674 k( 20) = ( 0.1862745 0.0000000 0.1862745), wk = 0.0029674 k( 21) = ( 0.1960784 -0.0000000 0.1960784), wk = 0.0029674 k( 22) = ( 0.2058823 0.0000000 0.2058823), wk = 0.0029674 k( 23) = ( 0.2156863 0.0000000 0.2156863), wk = 0.0029674 k( 24) = ( 0.2254902 -0.0000000 0.2254902), wk = 0.0029674 k( 25) = ( 0.2352941 -0.0000000 0.2352941), wk = 0.0029674 k( 26) = ( 0.2450980 -0.0000000 0.2450980), wk = 0.0029674 k( 27) = ( 0.2549020 0.0000000 0.2549020), wk = 0.0029674 k( 28) = ( 0.2647059 0.0000000 0.2647059), wk = 0.0029674 k( 29) = ( 0.2745098 0.0000000 0.2745098), wk = 0.0029674 k( 30) = ( 0.2843137 0.0000000 0.2843137), wk = 0.0029674 k( 31) = ( 0.2941177 0.0000000 0.2941177), wk = 0.0029674 k( 32) = ( 0.3039216 0.0000000 0.3039216), wk = 0.0029674 k( 33) = ( 0.3137255 0.0000000 0.3137255), wk = 0.0029674 k( 34) = ( 0.3235294 0.0000000 0.3235294), wk = 0.0029674 k( 35) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0029674 k( 36) = ( 0.3431373 0.0000000 0.3431373), wk = 0.0029674 k( 37) = ( 0.3529412 0.0000000 0.3529412), wk = 0.0029674 k( 38) = ( 0.3627451 0.0000000 0.3627451), wk = 0.0029674 k( 39) = ( 0.3725490 0.0000000 0.3725490), wk = 0.0029674 k( 40) = ( 0.3823529 -0.0000000 0.3823529), wk = 0.0029674 k( 41) = ( 0.3921569 -0.0000000 0.3921569), wk = 0.0029674 k( 42) = ( 0.4019608 -0.0000000 0.4019608), wk = 0.0029674 k( 43) = ( 0.4117647 -0.0000000 0.4117647), wk = 0.0029674 k( 44) = ( 0.4215686 0.0000000 0.4215686), wk = 0.0029674 k( 45) = ( 0.4313726 -0.0000000 0.4313725), wk = 0.0029674 k( 46) = ( 0.4411765 0.0000000 0.4411765), wk = 0.0029674 k( 47) = ( 0.4509804 0.0000000 0.4509804), wk = 0.0029674 k( 48) = ( 0.4607843 0.0000000 0.4607843), wk = 0.0029674 k( 49) = ( 0.4705882 -0.0000000 0.4705882), wk = 0.0029674 k( 50) = ( 0.4803922 0.0000000 0.4803922), wk = 0.0029674 k( 51) = ( 0.4901961 -0.0000000 0.4901961), wk = 0.0029674 k( 52) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029674 k( 53) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029674 k( 54) = ( 0.5000000 0.0096154 0.5096154), wk = 0.0029674 k( 55) = ( 0.5000000 0.0192308 0.5192308), wk = 0.0029674 k( 56) = ( 0.5000000 0.0288461 0.5288462), wk = 0.0029674 k( 57) = ( 0.5000000 0.0384615 0.5384615), wk = 0.0029674 k( 58) = ( 0.5000000 0.0480769 0.5480769), wk = 0.0029674 k( 59) = ( 0.5000000 0.0576923 0.5576923), wk = 0.0029674 k( 60) = ( 0.5000000 0.0673077 0.5673077), wk = 0.0029674 k( 61) = ( 0.5000000 0.0769231 0.5769231), wk = 0.0029674 k( 62) = ( 0.5000000 0.0865385 0.5865385), wk = 0.0029674 k( 63) = ( 0.5000000 0.0961538 0.5961538), wk = 0.0029674 k( 64) = ( 0.5000000 0.1057692 0.6057692), wk = 0.0029674 k( 65) = ( 0.5000000 0.1153846 0.6153846), wk = 0.0029674 k( 66) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0029674 k( 67) = ( 0.5000000 0.1346154 0.6346154), wk = 0.0029674 k( 68) = ( 0.5000000 0.1442308 0.6442308), wk = 0.0029674 k( 69) = ( 0.5000000 0.1538461 0.6538462), wk = 0.0029674 k( 70) = ( 0.5000000 0.1634615 0.6634615), wk = 0.0029674 k( 71) = ( 0.5000000 0.1730769 0.6730769), wk = 0.0029674 k( 72) = ( 0.5000000 0.1826923 0.6826923), wk = 0.0029674 k( 73) = ( 0.5000000 0.1923077 0.6923077), wk = 0.0029674 k( 74) = ( 0.5000000 0.2019231 0.7019231), wk = 0.0029674 k( 75) = ( 0.5000000 0.2115385 0.7115385), wk = 0.0029674 k( 76) = ( 0.5000000 0.2211538 0.7211538), wk = 0.0029674 k( 77) = ( 0.5000000 0.2307692 0.7307692), wk = 0.0029674 k( 78) = ( 0.5000000 0.2403846 0.7403846), wk = 0.0029674 k( 79) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029674 k( 80) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029674 k( 81) = ( 0.4930556 0.2569444 0.7500000), wk = 0.0029674 k( 82) = ( 0.4861111 0.2638889 0.7500000), wk = 0.0029674 k( 83) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0029674 k( 84) = ( 0.4722222 0.2777778 0.7500000), wk = 0.0029674 k( 85) = ( 0.4652778 0.2847222 0.7500000), wk = 0.0029674 k( 86) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0029674 k( 87) = ( 0.4513889 0.2986111 0.7500000), wk = 0.0029674 k( 88) = ( 0.4444444 0.3055556 0.7500000), wk = 0.0029674 k( 89) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0029674 k( 90) = ( 0.4305556 0.3194444 0.7500000), wk = 0.0029674 k( 91) = ( 0.4236111 0.3263889 0.7500000), wk = 0.0029674 k( 92) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0029674 k( 93) = ( 0.4097222 0.3402778 0.7500000), wk = 0.0029674 k( 94) = ( 0.4027778 0.3472222 0.7500000), wk = 0.0029674 k( 95) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0029674 k( 96) = ( 0.3888889 0.3611111 0.7500000), wk = 0.0029674 k( 97) = ( 0.3819444 0.3680556 0.7500000), wk = 0.0029674 k( 98) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029674 k( 99) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029674 k( 100) = ( 0.3680556 0.3680556 0.7361111), wk = 0.0029674 k( 101) = ( 0.3611111 0.3611111 0.7222222), wk = 0.0029674 k( 102) = ( 0.3541667 0.3541667 0.7083333), wk = 0.0029674 k( 103) = ( 0.3472222 0.3472222 0.6944444), wk = 0.0029674 k( 104) = ( 0.3402778 0.3402778 0.6805556), wk = 0.0029674 k( 105) = ( 0.3333333 0.3333333 0.6666667), wk = 0.0029674 k( 106) = ( 0.3263889 0.3263889 0.6527778), wk = 0.0029674 k( 107) = ( 0.3194444 0.3194444 0.6388889), wk = 0.0029674 k( 108) = ( 0.3125000 0.3125000 0.6250000), wk = 0.0029674 k( 109) = ( 0.3055556 0.3055556 0.6111111), wk = 0.0029674 k( 110) = ( 0.2986111 0.2986111 0.5972222), wk = 0.0029674 k( 111) = ( 0.2916667 0.2916667 0.5833333), wk = 0.0029674 k( 112) = ( 0.2847222 0.2847222 0.5694444), wk = 0.0029674 k( 113) = ( 0.2777778 0.2777778 0.5555556), wk = 0.0029674 k( 114) = ( 0.2708333 0.2708333 0.5416667), wk = 0.0029674 k( 115) = ( 0.2638889 0.2638889 0.5277778), wk = 0.0029674 k( 116) = ( 0.2569444 0.2569444 0.5138889), wk = 0.0029674 k( 117) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0029674 k( 118) = ( 0.2430556 0.2430556 0.4861111), wk = 0.0029674 k( 119) = ( 0.2361111 0.2361111 0.4722222), wk = 0.0029674 k( 120) = ( 0.2291667 0.2291667 0.4583333), wk = 0.0029674 k( 121) = ( 0.2222222 0.2222222 0.4444444), wk = 0.0029674 k( 122) = ( 0.2152778 0.2152778 0.4305556), wk = 0.0029674 k( 123) = ( 0.2083333 0.2083333 0.4166667), wk = 0.0029674 k( 124) = ( 0.2013889 0.2013889 0.4027778), wk = 0.0029674 k( 125) = ( 0.1944444 0.1944444 0.3888889), wk = 0.0029674 k( 126) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0029674 k( 127) = ( 0.1805556 0.1805556 0.3611111), wk = 0.0029674 k( 128) = ( 0.1736111 0.1736111 0.3472222), wk = 0.0029674 k( 129) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0029674 k( 130) = ( 0.1597222 0.1597222 0.3194444), wk = 0.0029674 k( 131) = ( 0.1527778 0.1527778 0.3055556), wk = 0.0029674 k( 132) = ( 0.1458333 0.1458333 0.2916667), wk = 0.0029674 k( 133) = ( 0.1388889 0.1388889 0.2777778), wk = 0.0029674 k( 134) = ( 0.1319444 0.1319444 0.2638889), wk = 0.0029674 k( 135) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0029674 k( 136) = ( 0.1180556 0.1180556 0.2361111), wk = 0.0029674 k( 137) = ( 0.1111111 0.1111111 0.2222222), wk = 0.0029674 k( 138) = ( 0.1041667 0.1041667 0.2083333), wk = 0.0029674 k( 139) = ( 0.0972222 0.0972222 0.1944444), wk = 0.0029674 k( 140) = ( 0.0902778 0.0902778 0.1805556), wk = 0.0029674 k( 141) = ( 0.0833333 0.0833333 0.1666667), wk = 0.0029674 k( 142) = ( 0.0763889 0.0763889 0.1527778), wk = 0.0029674 k( 143) = ( 0.0694444 0.0694444 0.1388889), wk = 0.0029674 k( 144) = ( 0.0625000 0.0625000 0.1250000), wk = 0.0029674 k( 145) = ( 0.0555556 0.0555556 0.1111111), wk = 0.0029674 k( 146) = ( 0.0486111 0.0486111 0.0972222), wk = 0.0029674 k( 147) = ( 0.0416667 0.0416667 0.0833333), wk = 0.0029674 k( 148) = ( 0.0347222 0.0347222 0.0694444), wk = 0.0029674 k( 149) = ( 0.0277778 0.0277778 0.0555556), wk = 0.0029674 k( 150) = ( 0.0208333 0.0208333 0.0416667), wk = 0.0029674 k( 151) = ( 0.0138889 0.0138889 0.0277778), wk = 0.0029674 k( 152) = ( 0.0069444 0.0069444 0.0138889), wk = 0.0029674 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 155) = ( 0.0113636 0.0113636 0.0113636), wk = 0.0029674 k( 156) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0029674 k( 157) = ( 0.0340909 0.0340909 0.0340909), wk = 0.0029674 k( 158) = ( 0.0454546 0.0454546 0.0454545), wk = 0.0029674 k( 159) = ( 0.0568182 0.0568182 0.0568182), wk = 0.0029674 k( 160) = ( 0.0681818 0.0681818 0.0681818), wk = 0.0029674 k( 161) = ( 0.0795455 0.0795455 0.0795455), wk = 0.0029674 k( 162) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0029674 k( 163) = ( 0.1022727 0.1022727 0.1022727), wk = 0.0029674 k( 164) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0029674 k( 165) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0029674 k( 166) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0029674 k( 167) = ( 0.1477273 0.1477273 0.1477273), wk = 0.0029674 k( 168) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0029674 k( 169) = ( 0.1704546 0.1704546 0.1704546), wk = 0.0029674 k( 170) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0029674 k( 171) = ( 0.1931818 0.1931818 0.1931818), wk = 0.0029674 k( 172) = ( 0.2045454 0.2045454 0.2045455), wk = 0.0029674 k( 173) = ( 0.2159091 0.2159091 0.2159091), wk = 0.0029674 k( 174) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0029674 k( 175) = ( 0.2386364 0.2386364 0.2386364), wk = 0.0029674 k( 176) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029674 k( 177) = ( 0.2613636 0.2613636 0.2613636), wk = 0.0029674 k( 178) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0029674 k( 179) = ( 0.2840909 0.2840909 0.2840909), wk = 0.0029674 k( 180) = ( 0.2954545 0.2954545 0.2954545), wk = 0.0029674 k( 181) = ( 0.3068182 0.3068182 0.3068182), wk = 0.0029674 k( 182) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0029674 k( 183) = ( 0.3295455 0.3295455 0.3295455), wk = 0.0029674 k( 184) = ( 0.3409091 0.3409091 0.3409091), wk = 0.0029674 k( 185) = ( 0.3522727 0.3522727 0.3522727), wk = 0.0029674 k( 186) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0029674 k( 187) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0029674 k( 188) = ( 0.3863636 0.3863636 0.3863636), wk = 0.0029674 k( 189) = ( 0.3977273 0.3977273 0.3977273), wk = 0.0029674 k( 190) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0029674 k( 191) = ( 0.4204545 0.4204545 0.4204545), wk = 0.0029674 k( 192) = ( 0.4318182 0.4318182 0.4318182), wk = 0.0029674 k( 193) = ( 0.4431818 0.4431818 0.4431818), wk = 0.0029674 k( 194) = ( 0.4545455 0.4545455 0.4545455), wk = 0.0029674 k( 195) = ( 0.4659091 0.4659091 0.4659091), wk = 0.0029674 k( 196) = ( 0.4772727 0.4772727 0.4772727), wk = 0.0029674 k( 197) = ( 0.4886364 0.4886364 0.4886364), wk = 0.0029674 k( 198) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 199) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 200) = ( 0.5040323 0.4919355 0.5040323), wk = 0.0029674 k( 201) = ( 0.5080645 0.4838710 0.5080645), wk = 0.0029674 k( 202) = ( 0.5120968 0.4758064 0.5120968), wk = 0.0029674 k( 203) = ( 0.5161290 0.4677419 0.5161290), wk = 0.0029674 k( 204) = ( 0.5201613 0.4596774 0.5201613), wk = 0.0029674 k( 205) = ( 0.5241936 0.4516129 0.5241935), wk = 0.0029674 k( 206) = ( 0.5282258 0.4435484 0.5282258), wk = 0.0029674 k( 207) = ( 0.5322581 0.4354839 0.5322581), wk = 0.0029674 k( 208) = ( 0.5362903 0.4274193 0.5362903), wk = 0.0029674 k( 209) = ( 0.5403226 0.4193548 0.5403226), wk = 0.0029674 k( 210) = ( 0.5443548 0.4112903 0.5443548), wk = 0.0029674 k( 211) = ( 0.5483871 0.4032258 0.5483871), wk = 0.0029674 k( 212) = ( 0.5524193 0.3951613 0.5524193), wk = 0.0029674 k( 213) = ( 0.5564516 0.3870968 0.5564516), wk = 0.0029674 k( 214) = ( 0.5604839 0.3790323 0.5604839), wk = 0.0029674 k( 215) = ( 0.5645161 0.3709677 0.5645161), wk = 0.0029674 k( 216) = ( 0.5685484 0.3629032 0.5685484), wk = 0.0029674 k( 217) = ( 0.5725807 0.3548387 0.5725806), wk = 0.0029674 k( 218) = ( 0.5766129 0.3467742 0.5766129), wk = 0.0029674 k( 219) = ( 0.5806452 0.3387097 0.5806452), wk = 0.0029674 k( 220) = ( 0.5846774 0.3306452 0.5846774), wk = 0.0029674 k( 221) = ( 0.5887097 0.3225807 0.5887097), wk = 0.0029674 k( 222) = ( 0.5927419 0.3145161 0.5927419), wk = 0.0029674 k( 223) = ( 0.5967742 0.3064516 0.5967742), wk = 0.0029674 k( 224) = ( 0.6008064 0.2983871 0.6008064), wk = 0.0029674 k( 225) = ( 0.6048387 0.2903226 0.6048387), wk = 0.0029674 k( 226) = ( 0.6088710 0.2822581 0.6088710), wk = 0.0029674 k( 227) = ( 0.6129032 0.2741935 0.6129032), wk = 0.0029674 k( 228) = ( 0.6169355 0.2661290 0.6169355), wk = 0.0029674 k( 229) = ( 0.6209677 0.2580645 0.6209677), wk = 0.0029674 k( 230) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029674 k( 231) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029674 k( 232) = ( 0.6180556 0.2500000 0.6319444), wk = 0.0029674 k( 233) = ( 0.6111111 0.2500000 0.6388889), wk = 0.0029674 k( 234) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0029674 k( 235) = ( 0.5972222 0.2500000 0.6527778), wk = 0.0029674 k( 236) = ( 0.5902778 0.2500000 0.6597222), wk = 0.0029674 k( 237) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0029674 k( 238) = ( 0.5763889 0.2500000 0.6736111), wk = 0.0029674 k( 239) = ( 0.5694444 0.2500000 0.6805556), wk = 0.0029674 k( 240) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0029674 k( 241) = ( 0.5555556 0.2500000 0.6944444), wk = 0.0029674 k( 242) = ( 0.5486111 0.2500000 0.7013889), wk = 0.0029674 k( 243) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0029674 k( 244) = ( 0.5347222 0.2500000 0.7152778), wk = 0.0029674 k( 245) = ( 0.5277778 0.2500000 0.7222222), wk = 0.0029674 k( 246) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0029674 k( 247) = ( 0.5138889 0.2500000 0.7361111), wk = 0.0029674 k( 248) = ( 0.5069444 0.2500000 0.7430556), wk = 0.0029674 k( 249) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029674 k( 250) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029674 k( 251) = ( 0.5000000 0.2569444 0.7430556), wk = 0.0029674 k( 252) = ( 0.5000000 0.2638889 0.7361111), wk = 0.0029674 k( 253) = ( 0.5000000 0.2708333 0.7291667), wk = 0.0029674 k( 254) = ( 0.5000000 0.2777778 0.7222222), wk = 0.0029674 k( 255) = ( 0.5000000 0.2847222 0.7152778), wk = 0.0029674 k( 256) = ( 0.5000000 0.2916667 0.7083333), wk = 0.0029674 k( 257) = ( 0.5000000 0.2986111 0.7013889), wk = 0.0029674 k( 258) = ( 0.5000000 0.3055556 0.6944444), wk = 0.0029674 k( 259) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0029674 k( 260) = ( 0.5000000 0.3194444 0.6805556), wk = 0.0029674 k( 261) = ( 0.5000000 0.3263889 0.6736111), wk = 0.0029674 k( 262) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0029674 k( 263) = ( 0.5000000 0.3402778 0.6597222), wk = 0.0029674 k( 264) = ( 0.5000000 0.3472222 0.6527778), wk = 0.0029674 k( 265) = ( 0.5000000 0.3541667 0.6458333), wk = 0.0029674 k( 266) = ( 0.5000000 0.3611111 0.6388889), wk = 0.0029674 k( 267) = ( 0.5000000 0.3680556 0.6319444), wk = 0.0029674 k( 268) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0029674 k( 269) = ( 0.5000000 0.3819444 0.6180556), wk = 0.0029674 k( 270) = ( 0.5000000 0.3888889 0.6111111), wk = 0.0029674 k( 271) = ( 0.5000000 0.3958333 0.6041667), wk = 0.0029674 k( 272) = ( 0.5000000 0.4027778 0.5972222), wk = 0.0029674 k( 273) = ( 0.5000000 0.4097222 0.5902778), wk = 0.0029674 k( 274) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0029674 k( 275) = ( 0.5000000 0.4236111 0.5763889), wk = 0.0029674 k( 276) = ( 0.5000000 0.4305556 0.5694444), wk = 0.0029674 k( 277) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0029674 k( 278) = ( 0.5000000 0.4444444 0.5555556), wk = 0.0029674 k( 279) = ( 0.5000000 0.4513889 0.5486111), wk = 0.0029674 k( 280) = ( 0.5000000 0.4583333 0.5416667), wk = 0.0029674 k( 281) = ( 0.5000000 0.4652778 0.5347222), wk = 0.0029674 k( 282) = ( 0.5000000 0.4722222 0.5277778), wk = 0.0029674 k( 283) = ( 0.5000000 0.4791667 0.5208333), wk = 0.0029674 k( 284) = ( 0.5000000 0.4861111 0.5138889), wk = 0.0029674 k( 285) = ( 0.5000000 0.4930556 0.5069444), wk = 0.0029674 k( 286) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 287) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 288) = ( 0.4959677 0.4959677 0.5080645), wk = 0.0029674 k( 289) = ( 0.4919355 0.4919355 0.5161290), wk = 0.0029674 k( 290) = ( 0.4879032 0.4879032 0.5241936), wk = 0.0029674 k( 291) = ( 0.4838710 0.4838710 0.5322581), wk = 0.0029674 k( 292) = ( 0.4798387 0.4798387 0.5403226), wk = 0.0029674 k( 293) = ( 0.4758064 0.4758064 0.5483871), wk = 0.0029674 k( 294) = ( 0.4717742 0.4717742 0.5564516), wk = 0.0029674 k( 295) = ( 0.4677419 0.4677419 0.5645161), wk = 0.0029674 k( 296) = ( 0.4637097 0.4637097 0.5725806), wk = 0.0029674 k( 297) = ( 0.4596774 0.4596774 0.5806452), wk = 0.0029674 k( 298) = ( 0.4556452 0.4556452 0.5887097), wk = 0.0029674 k( 299) = ( 0.4516129 0.4516129 0.5967742), wk = 0.0029674 k( 300) = ( 0.4475807 0.4475807 0.6048387), wk = 0.0029674 k( 301) = ( 0.4435484 0.4435484 0.6129032), wk = 0.0029674 k( 302) = ( 0.4395161 0.4395161 0.6209677), wk = 0.0029674 k( 303) = ( 0.4354839 0.4354839 0.6290323), wk = 0.0029674 k( 304) = ( 0.4314516 0.4314516 0.6370968), wk = 0.0029674 k( 305) = ( 0.4274193 0.4274193 0.6451613), wk = 0.0029674 k( 306) = ( 0.4233871 0.4233871 0.6532258), wk = 0.0029674 k( 307) = ( 0.4193548 0.4193548 0.6612903), wk = 0.0029674 k( 308) = ( 0.4153226 0.4153226 0.6693548), wk = 0.0029674 k( 309) = ( 0.4112903 0.4112903 0.6774193), wk = 0.0029674 k( 310) = ( 0.4072581 0.4072581 0.6854839), wk = 0.0029674 k( 311) = ( 0.4032258 0.4032258 0.6935484), wk = 0.0029674 k( 312) = ( 0.3991936 0.3991936 0.7016129), wk = 0.0029674 k( 313) = ( 0.3951613 0.3951613 0.7096774), wk = 0.0029674 k( 314) = ( 0.3911290 0.3911290 0.7177419), wk = 0.0029674 k( 315) = ( 0.3870968 0.3870968 0.7258064), wk = 0.0029674 k( 316) = ( 0.3830645 0.3830645 0.7338710), wk = 0.0029674 k( 317) = ( 0.3790323 0.3790323 0.7419355), wk = 0.0029674 k( 318) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029674 k( 319) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029674 k( 320) = ( 0.6180556 0.2361111 0.6180556), wk = 0.0029674 k( 321) = ( 0.6111111 0.2222222 0.6111111), wk = 0.0029674 k( 322) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0029674 k( 323) = ( 0.5972222 0.1944444 0.5972222), wk = 0.0029674 k( 324) = ( 0.5902778 0.1805556 0.5902778), wk = 0.0029674 k( 325) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0029674 k( 326) = ( 0.5763889 0.1527778 0.5763889), wk = 0.0029674 k( 327) = ( 0.5694444 0.1388889 0.5694444), wk = 0.0029674 k( 328) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0029674 k( 329) = ( 0.5555556 0.1111111 0.5555556), wk = 0.0029674 k( 330) = ( 0.5486111 0.0972222 0.5486111), wk = 0.0029674 k( 331) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0029674 k( 332) = ( 0.5347222 0.0694444 0.5347222), wk = 0.0029674 k( 333) = ( 0.5277778 0.0555556 0.5277778), wk = 0.0029674 k( 334) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0029674 k( 335) = ( 0.5138889 0.0277778 0.5138889), wk = 0.0029674 k( 336) = ( 0.5069444 0.0138889 0.5069444), wk = 0.0029674 k( 337) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029674 Dense grid: 110011 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 12675 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 80, 26) NL pseudopotentials 0.03 Mb ( 40, 48) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2293) G-vector shells 0.00 Mb ( 622) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 80, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.04 Mb ( 48, 2, 26) The potential is recalculated from file : ./CdSe.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 41.2 secs Computing kpt #: 2 total cpu time spent up to now is 41.5 secs Computing kpt #: 3 total cpu time spent up to now is 41.8 secs Computing kpt #: 4 total cpu time spent up to now is 42.1 secs Computing kpt #: 5 total cpu time spent up to now is 42.6 secs Computing kpt #: 6 total cpu time spent up to now is 42.9 secs Computing kpt #: 7 total cpu time spent up to now is 43.2 secs Computing kpt #: 8 total cpu time spent up to now is 43.5 secs Computing kpt #: 9 total cpu time spent up to now is 43.8 secs Computing kpt #: 10 total cpu time spent up to now is 44.1 secs Computing kpt #: 11 total cpu time spent up to now is 44.4 secs Computing kpt #: 12 total cpu time spent up to now is 44.7 secs Computing kpt #: 13 total cpu time spent up to now is 45.0 secs Computing kpt #: 14 total cpu time spent up to now is 45.4 secs Computing kpt #: 15 total cpu time spent up to now is 45.7 secs Computing kpt #: 16 total cpu time spent up to now is 46.0 secs Computing kpt #: 17 total cpu time spent up to now is 46.3 secs Computing kpt #: 18 total cpu time spent up to now is 46.7 secs Computing kpt #: 19 total cpu time spent up to now is 47.0 secs Computing kpt #: 20 total cpu time spent up to now is 47.3 secs Computing kpt #: 21 total cpu time spent up to now is 47.7 secs Computing kpt #: 22 total cpu time spent up to now is 48.0 secs Computing kpt #: 23 total cpu time spent up to now is 48.4 secs Computing kpt #: 24 total cpu time spent up to now is 48.8 secs Computing kpt #: 25 total cpu time spent up to now is 49.1 secs Computing kpt #: 26 total cpu time spent up to now is 49.5 secs Computing kpt #: 27 total cpu time spent up to now is 49.9 secs Computing kpt #: 28 total cpu time spent up to now is 50.4 secs Computing kpt #: 29 total cpu time spent up to now is 50.9 secs Computing kpt #: 30 total cpu time spent up to now is 51.4 secs Computing kpt #: 31 total cpu time spent up to now is 51.9 secs Computing kpt #: 32 total cpu time spent up to now is 52.4 secs Computing kpt #: 33 total cpu time spent up to now is 52.8 secs Computing kpt #: 34 total cpu time spent up to now is 53.2 secs Computing kpt #: 35 total cpu time spent up to now is 53.6 secs Computing kpt #: 36 total cpu time spent up to now is 54.1 secs Computing kpt #: 37 total cpu time spent up to now is 54.5 secs Computing kpt #: 38 total cpu time spent up to now is 54.9 secs Computing kpt #: 39 total cpu time spent up to now is 55.3 secs Computing kpt #: 40 total cpu time spent up to now is 55.7 secs Computing kpt #: 41 total cpu time spent up to now is 56.0 secs Computing kpt #: 42 total cpu time spent up to now is 56.4 secs Computing kpt #: 43 total cpu time spent up to now is 56.9 secs Computing kpt #: 44 total cpu time spent up to now is 57.3 secs Computing kpt #: 45 total cpu time spent up to now is 57.7 secs Computing kpt #: 46 total cpu time spent up to now is 58.1 secs Computing kpt #: 47 total cpu time spent up to now is 58.6 secs Computing kpt #: 48 total cpu time spent up to now is 59.0 secs Computing kpt #: 49 total cpu time spent up to now is 59.4 secs Computing kpt #: 50 total cpu time spent up to now is 59.7 secs Computing kpt #: 51 total cpu time spent up to now is 60.1 secs Computing kpt #: 52 total cpu time spent up to now is 60.5 secs Computing kpt #: 53 total cpu time spent up to now is 60.9 secs Computing kpt #: 54 total cpu time spent up to now is 61.3 secs Computing kpt #: 55 total cpu time spent up to now is 61.8 secs Computing kpt #: 56 total cpu time spent up to now is 62.2 secs Computing kpt #: 57 total cpu time spent up to now is 62.7 secs Computing kpt #: 58 total cpu time spent up to now is 63.3 secs Computing kpt #: 59 total cpu time spent up to now is 63.8 secs Computing kpt #: 60 total cpu time spent up to now is 64.2 secs Computing kpt #: 61 total cpu time spent up to now is 64.6 secs Computing kpt #: 62 total cpu time spent up to now is 65.0 secs Computing kpt #: 63 total cpu time spent up to now is 65.4 secs Computing kpt #: 64 total cpu time spent up to now is 65.9 secs Computing kpt #: 65 total cpu time spent up to now is 66.2 secs Computing kpt #: 66 total cpu time spent up to now is 66.6 secs Computing kpt #: 67 total cpu time spent up to now is 67.0 secs Computing kpt #: 68 total cpu time spent up to now is 67.4 secs Computing kpt #: 69 total cpu time spent up to now is 67.7 secs Computing kpt #: 70 total cpu time spent up to now is 68.1 secs Computing kpt #: 71 total cpu time spent up to now is 68.5 secs Computing kpt #: 72 total cpu time spent up to now is 68.9 secs Computing kpt #: 73 total cpu time spent up to now is 69.3 secs Computing kpt #: 74 total cpu time spent up to now is 69.7 secs Computing kpt #: 75 total cpu time spent up to now is 70.1 secs Computing kpt #: 76 total cpu time spent up to now is 70.4 secs Computing kpt #: 77 total cpu time spent up to now is 70.8 secs Computing kpt #: 78 total cpu time spent up to now is 71.2 secs Computing kpt #: 79 total cpu time spent up to now is 71.5 secs Computing kpt #: 80 total cpu time spent up to now is 71.9 secs Computing kpt #: 81 total cpu time spent up to now is 72.2 secs Computing kpt #: 82 total cpu time spent up to now is 72.6 secs Computing kpt #: 83 total cpu time spent up to now is 73.0 secs Computing kpt #: 84 total cpu time spent up to now is 73.4 secs Computing kpt #: 85 total cpu time spent up to now is 73.7 secs Computing kpt #: 86 total cpu time spent up to now is 74.1 secs Computing kpt #: 87 total cpu time spent up to now is 74.5 secs Computing kpt #: 88 total cpu time spent up to now is 74.9 secs Computing kpt #: 89 total cpu time spent up to now is 75.5 secs Computing kpt #: 90 total cpu time spent up to now is 75.9 secs Computing kpt #: 91 total cpu time spent up to now is 76.6 secs Computing kpt #: 92 total cpu time spent up to now is 77.2 secs Computing kpt #: 93 total cpu time spent up to now is 77.7 secs Computing kpt #: 94 total cpu time spent up to now is 78.3 secs Computing kpt #: 95 total cpu time spent up to now is 78.8 secs Computing kpt #: 96 total cpu time spent up to now is 79.3 secs Computing kpt #: 97 total cpu time spent up to now is 80.2 secs Computing kpt #: 98 total cpu time spent up to now is 80.8 secs Computing kpt #: 99 total cpu time spent up to now is 81.3 secs Computing kpt #: 100 total cpu time spent up to now is 81.8 secs Computing kpt #: 101 total cpu time spent up to now is 82.4 secs Computing kpt #: 102 total cpu time spent up to now is 82.8 secs Computing kpt #: 103 total cpu time spent up to now is 83.3 secs Computing kpt #: 104 total cpu time spent up to now is 83.6 secs Computing kpt #: 105 total cpu time spent up to now is 84.0 secs Computing kpt #: 106 total cpu time spent up to now is 84.4 secs Computing kpt #: 107 total cpu time spent up to now is 84.7 secs Computing kpt #: 108 total cpu time spent up to now is 85.0 secs Computing kpt #: 109 total cpu time spent up to now is 85.4 secs Computing kpt #: 110 total cpu time spent up to now is 85.7 secs Computing kpt #: 111 total cpu time spent up to now is 86.0 secs Computing kpt #: 112 total cpu time spent up to now is 86.4 secs Computing kpt #: 113 total cpu time spent up to now is 86.8 secs Computing kpt #: 114 total cpu time spent up to now is 87.2 secs Computing kpt #: 115 total cpu time spent up to now is 87.5 secs Computing kpt #: 116 total cpu time spent up to now is 87.9 secs Computing kpt #: 117 total cpu time spent up to now is 88.3 secs Computing kpt #: 118 total cpu time spent up to now is 88.6 secs Computing kpt #: 119 total cpu time spent up to now is 89.0 secs Computing kpt #: 120 total cpu time spent up to now is 89.4 secs Computing kpt #: 121 total cpu time spent up to now is 89.7 secs Computing kpt #: 122 total cpu time spent up to now is 90.1 secs Computing kpt #: 123 total cpu time spent up to now is 90.5 secs Computing kpt #: 124 total cpu time spent up to now is 90.9 secs Computing kpt #: 125 total cpu time spent up to now is 91.4 secs Computing kpt #: 126 total cpu time spent up to now is 91.7 secs Computing kpt #: 127 total cpu time spent up to now is 92.1 secs Computing kpt #: 128 total cpu time spent up to now is 92.5 secs Computing kpt #: 129 total cpu time spent up to now is 92.8 secs Computing kpt #: 130 total cpu time spent up to now is 93.2 secs Computing kpt #: 131 total cpu time spent up to now is 93.6 secs Computing kpt #: 132 total cpu time spent up to now is 94.1 secs Computing kpt #: 133 total cpu time spent up to now is 94.5 secs Computing kpt #: 134 total cpu time spent up to now is 94.9 secs Computing kpt #: 135 total cpu time spent up to now is 95.2 secs Computing kpt #: 136 total cpu time spent up to now is 95.5 secs Computing kpt #: 137 total cpu time spent up to now is 96.0 secs Computing kpt #: 138 total cpu time spent up to now is 96.3 secs Computing kpt #: 139 total cpu time spent up to now is 96.7 secs Computing kpt #: 140 total cpu time spent up to now is 97.0 secs Computing kpt #: 141 total cpu time spent up to now is 97.5 secs Computing kpt #: 142 total cpu time spent up to now is 97.8 secs Computing kpt #: 143 total cpu time spent up to now is 98.1 secs Computing kpt #: 144 total cpu time spent up to now is 98.5 secs Computing kpt #: 145 total cpu time spent up to now is 98.9 secs Computing kpt #: 146 total cpu time spent up to now is 99.4 secs Computing kpt #: 147 total cpu time spent up to now is 99.7 secs Computing kpt #: 148 total cpu time spent up to now is 100.1 secs Computing kpt #: 149 total cpu time spent up to now is 100.6 secs Computing kpt #: 150 total cpu time spent up to now is 101.0 secs Computing kpt #: 151 total cpu time spent up to now is 101.3 secs Computing kpt #: 152 total cpu time spent up to now is 101.6 secs Computing kpt #: 153 total cpu time spent up to now is 102.1 secs Computing kpt #: 154 total cpu time spent up to now is 102.4 secs Computing kpt #: 155 total cpu time spent up to now is 102.7 secs Computing kpt #: 156 total cpu time spent up to now is 103.1 secs Computing kpt #: 157 total cpu time spent up to now is 103.4 secs Computing kpt #: 158 total cpu time spent up to now is 103.8 secs Computing kpt #: 159 total cpu time spent up to now is 104.2 secs Computing kpt #: 160 total cpu time spent up to now is 104.5 secs Computing kpt #: 161 total cpu time spent up to now is 104.8 secs Computing kpt #: 162 total cpu time spent up to now is 105.2 secs Computing kpt #: 163 total cpu time spent up to now is 105.6 secs Computing kpt #: 164 total cpu time spent up to now is 106.0 secs Computing kpt #: 165 total cpu time spent up to now is 106.4 secs Computing kpt #: 166 total cpu time spent up to now is 106.7 secs Computing kpt #: 167 total cpu time spent up to now is 107.1 secs Computing kpt #: 168 total cpu time spent up to now is 107.4 secs Computing kpt #: 169 total cpu time spent up to now is 107.7 secs Computing kpt #: 170 total cpu time spent up to now is 108.0 secs Computing kpt #: 171 total cpu time spent up to now is 108.3 secs Computing kpt #: 172 total cpu time spent up to now is 108.6 secs Computing kpt #: 173 total cpu time spent up to now is 108.9 secs Computing kpt #: 174 total cpu time spent up to now is 109.3 secs Computing kpt #: 175 total cpu time spent up to now is 109.6 secs Computing kpt #: 176 total cpu time spent up to now is 109.9 secs Computing kpt #: 177 total cpu time spent up to now is 110.2 secs Computing kpt #: 178 total cpu time spent up to now is 110.6 secs Computing kpt #: 179 total cpu time spent up to now is 111.0 secs Computing kpt #: 180 total cpu time spent up to now is 111.4 secs Computing kpt #: 181 total cpu time spent up to now is 111.8 secs Computing kpt #: 182 total cpu time spent up to now is 112.2 secs Computing kpt #: 183 total cpu time spent up to now is 112.6 secs Computing kpt #: 184 total cpu time spent up to now is 113.1 secs Computing kpt #: 185 total cpu time spent up to now is 113.4 secs Computing kpt #: 186 total cpu time spent up to now is 113.9 secs Computing kpt #: 187 total cpu time spent up to now is 114.2 secs Computing kpt #: 188 total cpu time spent up to now is 114.6 secs Computing kpt #: 189 total cpu time spent up to now is 115.0 secs Computing kpt #: 190 total cpu time spent up to now is 115.3 secs Computing kpt #: 191 total cpu time spent up to now is 115.7 secs Computing kpt #: 192 total cpu time spent up to now is 116.1 secs Computing kpt #: 193 total cpu time spent up to now is 116.4 secs Computing kpt #: 194 total cpu time spent up to now is 116.8 secs Computing kpt #: 195 total cpu time spent up to now is 117.2 secs Computing kpt #: 196 total cpu time spent up to now is 117.6 secs Computing kpt #: 197 total cpu time spent up to now is 118.0 secs Computing kpt #: 198 total cpu time spent up to now is 118.4 secs Computing kpt #: 199 total cpu time spent up to now is 118.7 secs Computing kpt #: 200 total cpu time spent up to now is 119.1 secs Computing kpt #: 201 total cpu time spent up to now is 119.4 secs Computing kpt #: 202 total cpu time spent up to now is 119.8 secs Computing kpt #: 203 total cpu time spent up to now is 120.1 secs Computing kpt #: 204 total cpu time spent up to now is 120.4 secs Computing kpt #: 205 total cpu time spent up to now is 120.7 secs Computing kpt #: 206 total cpu time spent up to now is 121.1 secs Computing kpt #: 207 total cpu time spent up to now is 121.4 secs Computing kpt #: 208 total cpu time spent up to now is 121.7 secs Computing kpt #: 209 total cpu time spent up to now is 122.0 secs Computing kpt #: 210 total cpu time spent up to now is 122.4 secs Computing kpt #: 211 total cpu time spent up to now is 122.7 secs Computing kpt #: 212 total cpu time spent up to now is 123.0 secs Computing kpt #: 213 total cpu time spent up to now is 123.4 secs Computing kpt #: 214 total cpu time spent up to now is 123.7 secs Computing kpt #: 215 total cpu time spent up to now is 124.1 secs Computing kpt #: 216 total cpu time spent up to now is 124.5 secs Computing kpt #: 217 total cpu time spent up to now is 124.8 secs Computing kpt #: 218 total cpu time spent up to now is 125.1 secs Computing kpt #: 219 total cpu time spent up to now is 125.5 secs Computing kpt #: 220 total cpu time spent up to now is 125.9 secs Computing kpt #: 221 total cpu time spent up to now is 126.3 secs Computing kpt #: 222 total cpu time spent up to now is 126.7 secs Computing kpt #: 223 total cpu time spent up to now is 127.1 secs Computing kpt #: 224 total cpu time spent up to now is 127.5 secs Computing kpt #: 225 total cpu time spent up to now is 127.9 secs Computing kpt #: 226 total cpu time spent up to now is 128.4 secs Computing kpt #: 227 total cpu time spent up to now is 128.8 secs Computing kpt #: 228 total cpu time spent up to now is 129.3 secs Computing kpt #: 229 total cpu time spent up to now is 129.9 secs Computing kpt #: 230 total cpu time spent up to now is 130.4 secs Computing kpt #: 231 total cpu time spent up to now is 131.0 secs Computing kpt #: 232 total cpu time spent up to now is 131.5 secs Computing kpt #: 233 total cpu time spent up to now is 131.9 secs Computing kpt #: 234 total cpu time spent up to now is 132.3 secs Computing kpt #: 235 total cpu time spent up to now is 132.8 secs Computing kpt #: 236 total cpu time spent up to now is 133.2 secs Computing kpt #: 237 total cpu time spent up to now is 133.6 secs Computing kpt #: 238 total cpu time spent up to now is 134.0 secs Computing kpt #: 239 total cpu time spent up to now is 134.4 secs Computing kpt #: 240 total cpu time spent up to now is 134.8 secs Computing kpt #: 241 total cpu time spent up to now is 135.2 secs Computing kpt #: 242 total cpu time spent up to now is 135.7 secs Computing kpt #: 243 total cpu time spent up to now is 136.1 secs Computing kpt #: 244 total cpu time spent up to now is 136.5 secs Computing kpt #: 245 total cpu time spent up to now is 137.0 secs Computing kpt #: 246 total cpu time spent up to now is 137.4 secs Computing kpt #: 247 total cpu time spent up to now is 137.7 secs Computing kpt #: 248 total cpu time spent up to now is 138.1 secs Computing kpt #: 249 total cpu time spent up to now is 138.5 secs Computing kpt #: 250 total cpu time spent up to now is 138.8 secs Computing kpt #: 251 total cpu time spent up to now is 139.2 secs Computing kpt #: 252 total cpu time spent up to now is 139.5 secs Computing kpt #: 253 total cpu time spent up to now is 139.9 secs Computing kpt #: 254 total cpu time spent up to now is 140.3 secs Computing kpt #: 255 total cpu time spent up to now is 140.7 secs Computing kpt #: 256 total cpu time spent up to now is 141.1 secs Computing kpt #: 257 total cpu time spent up to now is 141.6 secs Computing kpt #: 258 total cpu time spent up to now is 142.0 secs Computing kpt #: 259 total cpu time spent up to now is 142.5 secs Computing kpt #: 260 total cpu time spent up to now is 143.0 secs Computing kpt #: 261 total cpu time spent up to now is 143.5 secs Computing kpt #: 262 total cpu time spent up to now is 143.9 secs Computing kpt #: 263 total cpu time spent up to now is 144.4 secs Computing kpt #: 264 total cpu time spent up to now is 144.8 secs Computing kpt #: 265 total cpu time spent up to now is 145.2 secs Computing kpt #: 266 total cpu time spent up to now is 145.6 secs Computing kpt #: 267 total cpu time spent up to now is 146.0 secs Computing kpt #: 268 total cpu time spent up to now is 146.6 secs Computing kpt #: 269 total cpu time spent up to now is 147.2 secs Computing kpt #: 270 total cpu time spent up to now is 147.8 secs Computing kpt #: 271 total cpu time spent up to now is 148.4 secs Computing kpt #: 272 total cpu time spent up to now is 148.9 secs Computing kpt #: 273 total cpu time spent up to now is 149.5 secs Computing kpt #: 274 total cpu time spent up to now is 150.1 secs Computing kpt #: 275 total cpu time spent up to now is 150.6 secs Computing kpt #: 276 total cpu time spent up to now is 151.1 secs Computing kpt #: 277 total cpu time spent up to now is 151.7 secs Computing kpt #: 278 total cpu time spent up to now is 152.2 secs Computing kpt #: 279 total cpu time spent up to now is 152.8 secs Computing kpt #: 280 total cpu time spent up to now is 153.1 secs Computing kpt #: 281 total cpu time spent up to now is 153.6 secs Computing kpt #: 282 total cpu time spent up to now is 154.0 secs Computing kpt #: 283 total cpu time spent up to now is 154.3 secs Computing kpt #: 284 total cpu time spent up to now is 154.6 secs Computing kpt #: 285 total cpu time spent up to now is 155.0 secs Computing kpt #: 286 total cpu time spent up to now is 155.3 secs Computing kpt #: 287 total cpu time spent up to now is 155.6 secs Computing kpt #: 288 total cpu time spent up to now is 155.9 secs Computing kpt #: 289 total cpu time spent up to now is 156.3 secs Computing kpt #: 290 total cpu time spent up to now is 156.6 secs Computing kpt #: 291 total cpu time spent up to now is 157.0 secs Computing kpt #: 292 total cpu time spent up to now is 157.3 secs Computing kpt #: 293 total cpu time spent up to now is 157.6 secs Computing kpt #: 294 total cpu time spent up to now is 157.9 secs Computing kpt #: 295 total cpu time spent up to now is 158.2 secs Computing kpt #: 296 total cpu time spent up to now is 158.5 secs Computing kpt #: 297 total cpu time spent up to now is 159.0 secs Computing kpt #: 298 total cpu time spent up to now is 159.4 secs Computing kpt #: 299 total cpu time spent up to now is 159.7 secs Computing kpt #: 300 total cpu time spent up to now is 160.0 secs Computing kpt #: 301 total cpu time spent up to now is 160.3 secs Computing kpt #: 302 total cpu time spent up to now is 160.7 secs Computing kpt #: 303 total cpu time spent up to now is 161.0 secs Computing kpt #: 304 total cpu time spent up to now is 161.3 secs Computing kpt #: 305 total cpu time spent up to now is 161.7 secs Computing kpt #: 306 total cpu time spent up to now is 162.0 secs Computing kpt #: 307 total cpu time spent up to now is 162.4 secs Computing kpt #: 308 total cpu time spent up to now is 162.7 secs Computing kpt #: 309 total cpu time spent up to now is 163.0 secs Computing kpt #: 310 total cpu time spent up to now is 163.4 secs Computing kpt #: 311 total cpu time spent up to now is 163.7 secs Computing kpt #: 312 total cpu time spent up to now is 164.1 secs Computing kpt #: 313 total cpu time spent up to now is 164.5 secs Computing kpt #: 314 total cpu time spent up to now is 164.9 secs Computing kpt #: 315 total cpu time spent up to now is 165.4 secs Computing kpt #: 316 total cpu time spent up to now is 165.8 secs Computing kpt #: 317 total cpu time spent up to now is 166.3 secs Computing kpt #: 318 total cpu time spent up to now is 166.8 secs Computing kpt #: 319 total cpu time spent up to now is 167.3 secs Computing kpt #: 320 total cpu time spent up to now is 167.8 secs Computing kpt #: 321 total cpu time spent up to now is 168.2 secs Computing kpt #: 322 total cpu time spent up to now is 168.7 secs Computing kpt #: 323 total cpu time spent up to now is 169.2 secs Computing kpt #: 324 total cpu time spent up to now is 169.7 secs Computing kpt #: 325 total cpu time spent up to now is 170.1 secs Computing kpt #: 326 total cpu time spent up to now is 170.6 secs Computing kpt #: 327 total cpu time spent up to now is 171.1 secs Computing kpt #: 328 total cpu time spent up to now is 171.7 secs Computing kpt #: 329 total cpu time spent up to now is 172.3 secs Computing kpt #: 330 total cpu time spent up to now is 172.7 secs Computing kpt #: 331 total cpu time spent up to now is 173.2 secs Computing kpt #: 332 total cpu time spent up to now is 173.8 secs Computing kpt #: 333 total cpu time spent up to now is 174.3 secs Computing kpt #: 334 total cpu time spent up to now is 174.8 secs Computing kpt #: 335 total cpu time spent up to now is 175.2 secs Computing kpt #: 336 total cpu time spent up to now is 175.6 secs Computing kpt #: 337 total cpu time spent up to now is 176.0 secs ethr = 5.56E-11, avg # of iterations = 22.4 total cpu time spent up to now is 176.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): -7.6820 -7.6820 -3.4510 -3.4510 -3.4510 -3.4510 -2.9104 -2.9104 -2.6660 -2.6660 -2.6660 -2.6660 4.3439 4.3439 4.7072 4.7072 4.7072 4.7072 5.0728 5.0728 10.2373 10.2373 10.6411 10.6411 10.6411 10.6411 k = 0.0098-0.0057 0.0080 ( 1639 PWs) bands (ev): -7.6816 -7.6816 -3.4517 -3.4517 -3.4501 -3.4501 -2.9102 -2.9102 -2.6670 -2.6670 -2.6649 -2.6649 4.3364 4.3364 4.6827 4.6827 4.7050 4.7050 5.1036 5.1036 10.2378 10.2378 10.6382 10.6382 10.6440 10.6440 k = 0.0196-0.0113 0.0160 ( 1627 PWs) bands (ev): -7.6804 -7.6804 -3.4520 -3.4520 -3.4488 -3.4488 -2.9096 -2.9096 -2.6679 -2.6679 -2.6637 -2.6637 4.3127 4.3127 4.6282 4.6282 4.6984 4.6984 5.1785 5.1785 10.2389 10.2389 10.6301 10.6301 10.6527 10.6527 k = 0.0294-0.0170 0.0240 ( 1619 PWs) bands (ev): -7.6784 -7.6784 -3.4521 -3.4521 -3.4472 -3.4472 -2.9085 -2.9085 -2.6688 -2.6688 -2.6625 -2.6625 4.2703 4.2703 4.5691 4.5691 4.6876 4.6876 5.2746 5.2746 10.2390 10.2390 10.6185 10.6185 10.6670 10.6670 k = 0.0392-0.0226 0.0320 ( 1611 PWs) bands (ev): -7.6756 -7.6756 -3.4519 -3.4519 -3.4453 -3.4453 -2.9071 -2.9071 -2.6697 -2.6697 -2.6611 -2.6611 4.2081 4.2081 4.5175 4.5175 4.6725 4.6725 5.3807 5.3807 10.2357 10.2357 10.6069 10.6069 10.6869 10.6869 k = 0.0490-0.0283 0.0400 ( 1599 PWs) bands (ev): -7.6721 -7.6721 -3.4514 -3.4514 -3.4430 -3.4430 -2.9052 -2.9052 -2.6705 -2.6705 -2.6596 -2.6596 4.1293 4.1293 4.4748 4.4748 4.6534 4.6534 5.4924 5.4924 10.2253 10.2253 10.5994 10.5994 10.7124 10.7124 k = 0.0588-0.0340 0.0480 ( 1587 PWs) bands (ev): -7.6678 -7.6678 -3.4506 -3.4506 -3.4404 -3.4404 -2.9028 -2.9028 -2.6713 -2.6713 -2.6580 -2.6580 4.0394 4.0394 4.4380 4.4380 4.6304 4.6304 5.6073 5.6073 10.2045 10.2045 10.6004 10.6004 10.7432 10.7432 k = 0.0686-0.0396 0.0560 ( 1587 PWs) bands (ev): -7.6627 -7.6627 -3.4496 -3.4496 -3.4374 -3.4374 -2.9001 -2.9001 -2.6720 -2.6720 -2.6562 -2.6562 3.9428 3.9428 4.4036 4.4036 4.6037 4.6037 5.7244 5.7244 10.1712 10.1712 10.6128 10.6128 10.7793 10.7793 k = 0.0784-0.0453 0.0640 ( 1579 PWs) bands (ev): -7.6570 -7.6570 -3.4484 -3.4484 -3.4341 -3.4341 -2.8969 -2.8969 -2.6728 -2.6728 -2.6543 -2.6543 3.8426 3.8426 4.3696 4.3696 4.5735 4.5735 5.8428 5.8428 10.1259 10.1259 10.6371 10.6371 10.8206 10.8206 k = 0.0882-0.0509 0.0720 ( 1579 PWs) bands (ev): -7.6505 -7.6505 -3.4469 -3.4469 -3.4304 -3.4304 -2.8934 -2.8934 -2.6735 -2.6735 -2.6522 -2.6522 3.7404 3.7404 4.3348 4.3348 4.5400 4.5400 5.9621 5.9621 10.0703 10.0703 10.6722 10.6722 10.8668 10.8668 k = 0.0980-0.0566 0.0800 ( 1583 PWs) bands (ev): -7.6433 -7.6433 -3.4453 -3.4453 -3.4263 -3.4263 -2.8894 -2.8894 -2.6742 -2.6742 -2.6499 -2.6499 3.6373 3.6373 4.2985 4.2985 4.5035 4.5035 6.0819 6.0819 10.0069 10.0069 10.7165 10.7165 10.9178 10.9178 k = 0.1078-0.0623 0.0881 ( 1583 PWs) bands (ev): -7.6355 -7.6355 -3.4434 -3.4434 -3.4219 -3.4219 -2.8850 -2.8850 -2.6749 -2.6749 -2.6475 -2.6475 3.5340 3.5340 4.2606 4.2606 4.4642 4.4642 6.2018 6.2018 9.9376 9.9376 10.7686 10.7686 10.9733 10.9733 k = 0.1176-0.0679 0.0961 ( 1579 PWs) bands (ev): -7.6271 -7.6271 -3.4413 -3.4413 -3.4171 -3.4171 -2.8802 -2.8802 -2.6755 -2.6755 -2.6448 -2.6448 3.4309 3.4309 4.2209 4.2209 4.4225 4.4225 6.3215 6.3215 9.8640 9.8640 10.8274 10.8274 11.0333 11.0333 k = 0.1275-0.0736 0.1041 ( 1579 PWs) bands (ev): -7.6181 -7.6181 -3.4391 -3.4391 -3.4119 -3.4119 -2.8750 -2.8750 -2.6762 -2.6762 -2.6420 -2.6420 3.3282 3.3282 4.1795 4.1795 4.3786 4.3786 6.4407 6.4407 9.7874 9.7874 10.8920 10.8920 11.0975 11.0975 k = 0.1373-0.0792 0.1121 ( 1575 PWs) bands (ev): -7.6085 -7.6085 -3.4367 -3.4367 -3.4063 -3.4063 -2.8695 -2.8695 -2.6768 -2.6768 -2.6389 -2.6389 3.2262 3.2262 4.1366 4.1366 4.3326 4.3326 6.5590 6.5590 9.7088 9.7088 10.9619 10.9619 11.1658 11.1658 k = 0.1471-0.0849 0.1201 ( 1575 PWs) bands (ev): -7.5984 -7.5984 -3.4341 -3.4341 -3.4004 -3.4004 -2.8635 -2.8635 -2.6773 -2.6773 -2.6356 -2.6356 3.1249 3.1249 4.0922 4.0922 4.2851 4.2851 6.6761 6.6761 9.6289 9.6289 11.0364 11.0364 11.2378 11.2378 k = 0.1569-0.0906 0.1281 ( 1591 PWs) bands (ev): -7.5878 -7.5878 -3.4315 -3.4315 -3.3941 -3.3941 -2.8572 -2.8572 -2.6779 -2.6779 -2.6321 -2.6321 3.0245 3.0245 4.0465 4.0465 4.2360 4.2360 6.7917 6.7917 9.5484 9.5484 11.1150 11.1150 11.3135 11.3135 k = 0.1667-0.0962 0.1361 ( 1591 PWs) bands (ev): -7.5767 -7.5767 -3.4286 -3.4286 -3.3875 -3.3875 -2.8506 -2.8506 -2.6783 -2.6783 -2.6284 -2.6284 2.9251 2.9251 3.9996 3.9996 4.1858 4.1858 6.9053 6.9053 9.4679 9.4679 11.1976 11.1976 11.3926 11.3926 k = 0.1765-0.1019 0.1441 ( 1591 PWs) bands (ev): -7.5653 -7.5653 -3.4257 -3.4257 -3.3805 -3.3805 -2.8436 -2.8436 -2.6787 -2.6787 -2.6244 -2.6244 2.8268 2.8268 3.9519 3.9519 4.1347 4.1347 7.0166 7.0166 9.3878 9.3878 11.2838 11.2838 11.4751 11.4751 k = 0.1863-0.1075 0.1521 ( 1591 PWs) bands (ev): -7.5534 -7.5534 -3.4227 -3.4227 -3.3731 -3.3731 -2.8363 -2.8363 -2.6790 -2.6790 -2.6201 -2.6201 2.7295 2.7295 3.9035 3.9035 4.0828 4.0828 7.1252 7.1252 9.3083 9.3083 11.3733 11.3733 11.5606 11.5606 k = 0.1961-0.1132 0.1601 ( 1607 PWs) bands (ev): -7.5413 -7.5413 -3.4197 -3.4197 -3.3655 -3.3655 -2.8287 -2.8287 -2.6792 -2.6792 -2.6155 -2.6155 2.6334 2.6334 3.8545 3.8545 4.0305 4.0305 7.2306 7.2306 9.2299 9.2299 11.4657 11.4657 11.6490 11.6490 k = 0.2059-0.1189 0.1681 ( 1607 PWs) bands (ev): -7.5289 -7.5289 -3.4165 -3.4165 -3.3575 -3.3575 -2.8209 -2.8209 -2.6793 -2.6793 -2.6106 -2.6106 2.5385 2.5385 3.8052 3.8052 3.9779 3.9779 7.3322 7.3322 9.1528 9.1528 11.5610 11.5610 11.7402 11.7402 k = 0.2157-0.1245 0.1761 ( 1603 PWs) bands (ev): -7.5163 -7.5163 -3.4133 -3.4133 -3.3493 -3.3493 -2.8129 -2.8129 -2.6793 -2.6793 -2.6054 -2.6054 2.4449 2.4449 3.7557 3.7557 3.9252 3.9252 7.4296 7.4296 9.0772 9.0772 11.6589 11.6589 11.8340 11.8340 k = 0.2255-0.1302 0.1841 ( 1603 PWs) bands (ev): -7.5035 -7.5035 -3.4101 -3.4101 -3.3408 -3.3408 -2.8048 -2.8048 -2.6791 -2.6791 -2.5998 -2.5998 2.3526 2.3526 3.7062 3.7062 3.8727 3.8727 7.5224 7.5224 9.0034 9.0034 11.7592 11.7592 11.9302 11.9302 k = 0.2353-0.1358 0.1921 ( 1603 PWs) bands (ev): -7.4906 -7.4906 -3.4069 -3.4069 -3.3321 -3.3321 -2.7965 -2.7965 -2.6787 -2.6787 -2.5938 -2.5938 2.2617 2.2617 3.6569 3.6569 3.8205 3.8205 7.6098 7.6098 8.9316 8.9316 11.8617 11.8617 12.0285 12.0285 k = 0.2451-0.1415 0.2001 ( 1611 PWs) bands (ev): -7.4776 -7.4776 -3.4037 -3.4037 -3.3232 -3.3232 -2.7882 -2.7882 -2.6781 -2.6781 -2.5875 -2.5875 2.1723 2.1723 3.6080 3.6080 3.7687 3.7687 7.6915 7.6915 8.8620 8.8620 11.9662 11.9662 12.1284 12.1284 k = 0.2549-0.1472 0.2081 ( 1612 PWs) bands (ev): -7.4646 -7.4646 -3.4005 -3.4005 -3.3141 -3.3141 -2.7800 -2.7800 -2.6773 -2.6773 -2.5807 -2.5807 2.0844 2.0844 3.5595 3.5595 3.7177 3.7177 7.7669 7.7669 8.7948 8.7948 12.0725 12.0725 12.2289 12.2289 k = 0.2647-0.1528 0.2161 ( 1612 PWs) bands (ev): -7.4516 -7.4516 -3.3973 -3.3973 -3.3049 -3.3049 -2.7720 -2.7720 -2.6761 -2.6761 -2.5734 -2.5734 1.9981 1.9981 3.5118 3.5118 3.6674 3.6674 7.8355 7.8355 8.7302 8.7302 12.1803 12.1803 12.3212 12.3212 k = 0.2745-0.1585 0.2241 ( 1612 PWs) bands (ev): -7.4387 -7.4387 -3.3942 -3.3942 -3.2956 -3.2956 -2.7641 -2.7641 -2.6746 -2.6746 -2.5655 -2.5655 1.9135 1.9135 3.4648 3.4648 3.6182 3.6182 7.8969 7.8969 8.6685 8.6685 12.2884 12.2884 12.3492 12.3492 k = 0.2843-0.1641 0.2321 ( 1596 PWs) bands (ev): -7.4259 -7.4259 -3.3911 -3.3911 -3.2863 -3.2863 -2.7567 -2.7567 -2.6728 -2.6728 -2.5572 -2.5572 1.8307 1.8307 3.4188 3.4188 3.5700 3.5700 7.9507 7.9507 8.6102 8.6102 12.3400 12.3400 12.4044 12.4044 k = 0.2941-0.1698 0.2401 ( 1596 PWs) bands (ev): -7.4133 -7.4133 -3.3881 -3.3881 -3.2770 -3.2770 -2.7497 -2.7497 -2.6705 -2.6705 -2.5483 -2.5483 1.7498 1.7498 3.3739 3.3739 3.5231 3.5231 7.9964 7.9964 8.5555 8.5555 12.3444 12.3444 12.5152 12.5152 k = 0.3039-0.1755 0.2482 ( 1588 PWs) bands (ev): -7.4009 -7.4009 -3.3852 -3.3852 -3.2678 -3.2678 -2.7432 -2.7432 -2.6678 -2.6678 -2.5388 -2.5388 1.6708 1.6708 3.3302 3.3302 3.4775 3.4775 8.0335 8.0335 8.5051 8.5051 12.3577 12.3577 12.6282 12.6282 k = 0.3137-0.1811 0.2562 ( 1588 PWs) bands (ev): -7.3888 -7.3888 -3.3823 -3.3823 -3.2586 -3.2586 -2.7374 -2.7374 -2.6647 -2.6647 -2.5287 -2.5287 1.5941 1.5941 3.2878 3.2878 3.4334 3.4334 8.0616 8.0616 8.4598 8.4598 12.3809 12.3809 12.7422 12.7422 k = 0.3235-0.1868 0.2642 ( 1580 PWs) bands (ev): -7.3770 -7.3770 -3.3796 -3.3796 -3.2496 -3.2496 -2.7322 -2.7322 -2.6611 -2.6611 -2.5180 -2.5180 1.5196 1.5196 3.2469 3.2469 3.3909 3.3909 8.0799 8.0799 8.4206 8.4206 12.4138 12.4138 12.8569 12.8569 k = 0.3333-0.1925 0.2722 ( 1580 PWs) bands (ev): -7.3656 -7.3656 -3.3770 -3.3770 -3.2408 -3.2408 -2.7277 -2.7277 -2.6572 -2.6572 -2.5069 -2.5069 1.4475 1.4475 3.2075 3.2075 3.3502 3.3502 8.0880 8.0880 8.3884 8.3884 12.4558 12.4558 12.9719 12.9719 k = 0.3431-0.1981 0.2802 ( 1600 PWs) bands (ev): -7.3546 -7.3546 -3.3745 -3.3745 -3.2323 -3.2323 -2.7238 -2.7238 -2.6531 -2.6531 -2.4952 -2.4952 1.3779 1.3779 3.1698 3.1698 3.3112 3.3112 8.0859 8.0859 8.3637 8.3637 12.5060 12.5060 13.0869 13.0869 k = 0.3529-0.2038 0.2882 ( 1600 PWs) bands (ev): -7.3440 -7.3440 -3.3721 -3.3721 -3.2240 -3.2240 -2.7204 -2.7204 -2.6487 -2.6487 -2.4831 -2.4831 1.3112 1.3112 3.1339 3.1339 3.2741 3.2741 8.0746 8.0746 8.3461 8.3461 12.5636 12.5636 13.2018 13.2018 k = 0.3627-0.2094 0.2962 ( 1600 PWs) bands (ev): -7.3340 -7.3340 -3.3699 -3.3699 -3.2161 -3.2161 -2.7175 -2.7175 -2.6444 -2.6444 -2.4707 -2.4707 1.2473 1.2473 3.0998 3.0998 3.2390 3.2390 8.0565 8.0565 8.3338 8.3338 12.6273 12.6273 13.3160 13.3160 k = 0.3725-0.2151 0.3042 ( 1600 PWs) bands (ev): -7.3244 -7.3244 -3.3678 -3.3678 -3.2086 -3.2086 -2.7151 -2.7151 -2.6400 -2.6400 -2.4581 -2.4581 1.1866 1.1866 3.0677 3.0677 3.2060 3.2060 8.0340 8.0340 8.3251 8.3251 12.6961 12.6961 13.4291 13.4291 k = 0.3824-0.2208 0.3122 ( 1608 PWs) bands (ev): -7.3154 -7.3154 -3.3659 -3.3659 -3.2014 -3.2014 -2.7129 -2.7129 -2.6358 -2.6358 -2.4454 -2.4454 1.1291 1.1291 3.0377 3.0377 3.1751 3.1751 8.0093 8.0093 8.3184 8.3184 12.7686 12.7686 13.5406 13.5406 k = 0.3922-0.2264 0.3202 ( 1608 PWs) bands (ev): -7.3070 -7.3070 -3.3641 -3.3641 -3.1948 -3.1948 -2.7111 -2.7111 -2.6317 -2.6317 -2.4328 -2.4328 1.0752 1.0752 3.0097 3.0097 3.1464 3.1464 7.9840 7.9840 8.3125 8.3125 12.8437 12.8437 13.6499 13.6499 k = 0.4020-0.2321 0.3282 ( 1604 PWs) bands (ev): -7.2992 -7.2992 -3.3624 -3.3624 -3.1886 -3.1886 -2.7095 -2.7095 -2.6279 -2.6279 -2.4205 -2.4205 1.0251 1.0251 2.9839 2.9839 3.1200 3.1200 7.9592 7.9592 8.3070 8.3070 12.9198 12.9198 13.7562 13.7562 k = 0.4118-0.2377 0.3362 ( 1604 PWs) bands (ev): -7.2921 -7.2921 -3.3609 -3.3609 -3.1829 -3.1829 -2.7081 -2.7081 -2.6243 -2.6243 -2.4087 -2.4087 0.9788 0.9788 2.9604 2.9604 3.0959 3.0959 7.9357 7.9357 8.3017 8.3017 12.9957 12.9957 13.8588 13.8588 k = 0.4216-0.2434 0.3442 ( 1604 PWs) bands (ev): -7.2857 -7.2857 -3.3596 -3.3596 -3.1777 -3.1777 -2.7069 -2.7069 -2.6211 -2.6211 -2.3975 -2.3975 0.9368 0.9368 2.9392 2.9392 3.0743 3.0743 7.9139 7.9139 8.2964 8.2964 13.0696 13.0696 13.9564 13.9564 k = 0.4314-0.2491 0.3522 ( 1608 PWs) bands (ev): -7.2800 -7.2800 -3.3584 -3.3584 -3.1732 -3.1732 -2.7058 -2.7058 -2.6182 -2.6182 -2.3870 -2.3870 0.8990 0.8990 2.9204 2.9204 3.0550 3.0550 7.8942 7.8942 8.2913 8.2913 13.1402 13.1402 14.0481 14.0481 k = 0.4412-0.2547 0.3602 ( 1604 PWs) bands (ev): -7.2749 -7.2749 -3.3574 -3.3574 -3.1691 -3.1691 -2.7049 -2.7049 -2.6157 -2.6157 -2.3775 -2.3775 0.8659 0.8659 2.9040 2.9040 3.0383 3.0383 7.8768 7.8768 8.2866 8.2866 13.2058 13.2058 14.1324 14.1324 k = 0.4510-0.2604 0.3682 ( 1604 PWs) bands (ev): -7.2707 -7.2707 -3.3565 -3.3565 -3.1657 -3.1657 -2.7042 -2.7042 -2.6135 -2.6135 -2.3692 -2.3692 0.8375 0.8375 2.8900 2.8900 3.0240 3.0240 7.8619 7.8619 8.2822 8.2822 13.2649 13.2649 14.2078 14.2078 k = 0.4608-0.2660 0.3762 ( 1596 PWs) bands (ev): -7.2672 -7.2672 -3.3558 -3.3558 -3.1629 -3.1629 -2.7036 -2.7036 -2.6117 -2.6117 -2.3622 -2.3622 0.8140 0.8140 2.8785 2.8785 3.0123 3.0123 7.8496 7.8496 8.2785 8.2785 13.3158 13.3158 14.2726 14.2726 k = 0.4706-0.2717 0.3842 ( 1596 PWs) bands (ev): -7.2644 -7.2644 -3.3552 -3.3552 -3.1607 -3.1607 -2.7031 -2.7031 -2.6103 -2.6103 -2.3565 -2.3565 0.7956 0.7956 2.8696 2.8696 3.0032 3.0032 7.8399 7.8399 8.2754 8.2754 13.3572 13.3572 14.3253 14.3253 k = 0.4804-0.2774 0.3922 ( 1596 PWs) bands (ev): -7.2624 -7.2624 -3.3548 -3.3548 -3.1591 -3.1591 -2.7028 -2.7028 -2.6093 -2.6093 -2.3525 -2.3525 0.7823 0.7823 2.8631 2.8631 2.9967 2.9967 7.8330 7.8330 8.2732 8.2732 13.3877 13.3877 14.3643 14.3643 k = 0.4902-0.2830 0.4002 ( 1588 PWs) bands (ev): -7.2613 -7.2613 -3.3546 -3.3546 -3.1582 -3.1582 -2.7026 -2.7026 -2.6087 -2.6087 -2.3500 -2.3500 0.7743 0.7743 2.8593 2.8593 2.9928 2.9928 7.8288 7.8288 8.2718 8.2718 13.4065 13.4065 14.3883 14.3883 k = 0.5000-0.2887 0.4082 ( 1588 PWs) bands (ev): -7.2609 -7.2609 -3.3545 -3.3545 -3.1579 -3.1579 -2.7025 -2.7025 -2.6085 -2.6085 -2.3491 -2.3491 0.7717 0.7717 2.8580 2.8580 2.9914 2.9914 7.8274 7.8274 8.2713 8.2713 13.4128 13.4128 14.3964 14.3964 k = 0.5000-0.2887 0.4082 ( 1588 PWs) bands (ev): -7.2609 -7.2609 -3.3545 -3.3545 -3.1579 -3.1579 -2.7025 -2.7025 -2.6085 -2.6085 -2.3491 -2.3491 0.7717 0.7717 2.8580 2.8580 2.9914 2.9914 7.8274 7.8274 8.2713 8.2713 13.4128 13.4128 14.3964 14.3964 k = 0.5000-0.2776 0.4161 ( 1588 PWs) bands (ev): -7.2609 -7.2608 -3.3564 -3.3526 -3.1654 -3.1505 -2.7051 -2.6998 -2.6130 -2.6043 -2.3521 -2.3457 0.7690 0.7750 2.8527 2.8609 2.9877 2.9924 7.8296 7.8340 8.2709 8.2783 13.4061 13.4114 14.3770 14.3991 k = 0.5000-0.2665 0.4240 ( 1588 PWs) bands (ev): -7.2610 -7.2607 -3.3580 -3.3505 -3.1730 -3.1433 -2.7074 -2.6969 -2.6178 -2.6003 -2.3545 -2.3417 0.7669 0.7790 2.8449 2.8612 2.9814 2.9907 7.8406 7.8493 8.2770 8.2918 13.3915 13.4017 14.3323 14.3843 k = 0.5000-0.2554 0.4318 ( 1592 PWs) bands (ev): -7.2611 -7.2606 -3.3596 -3.3483 -3.1807 -3.1364 -2.7096 -2.6938 -2.6227 -2.5967 -2.3564 -2.3373 0.7655 0.7836 2.8347 2.8592 2.9725 2.9863 7.8602 7.8732 8.2895 8.3118 13.3695 13.3838 14.2577 14.3351 k = 0.5000-0.2443 0.4397 ( 1600 PWs) bands (ev): -7.2612 -7.2606 -3.3609 -3.3461 -3.1885 -3.1296 -2.7115 -2.6905 -2.6278 -2.5935 -2.3578 -2.3324 0.7646 0.7889 2.8222 2.8549 2.9611 2.9793 7.8885 7.9056 8.3083 8.3380 13.3404 13.3578 14.1565 14.2488 k = 0.5000-0.2332 0.4475 ( 1604 PWs) bands (ev): -7.2613 -7.2605 -3.3621 -3.3438 -3.1963 -3.1231 -2.7133 -2.6871 -2.6330 -2.5906 -2.3588 -2.3271 0.7644 0.7947 2.8076 2.8484 2.9475 2.9699 7.9252 7.9462 8.3332 8.3702 13.3047 13.3240 14.0341 14.1368 k = 0.5000-0.2221 0.4554 ( 1610 PWs) bands (ev): -7.2614 -7.2605 -3.3631 -3.3414 -3.2042 -3.1169 -2.7149 -2.6836 -2.6383 -2.5880 -2.3593 -2.3214 0.7648 0.8011 2.7911 2.8399 2.9320 2.9582 7.9701 7.9949 8.3638 8.4082 13.2630 13.2827 13.8953 14.0064 k = 0.5000-0.2110 0.4632 ( 1608 PWs) bands (ev): -7.2615 -7.2604 -3.3639 -3.3390 -3.2120 -3.1110 -2.7163 -2.6799 -2.6435 -2.5859 -2.3595 -2.3154 0.7657 0.8080 2.7729 2.8297 2.9146 2.9444 8.0231 8.0513 8.4000 8.4517 13.2158 13.2345 13.7439 13.8622 k = 0.5000-0.1999 0.4711 ( 1608 PWs) bands (ev): -7.2616 -7.2604 -3.3645 -3.3366 -3.2198 -3.1053 -2.7175 -2.6762 -2.6487 -2.5840 -2.3592 -2.3091 0.7671 0.8154 2.7531 2.8180 2.8958 2.9289 8.0838 8.1152 8.4413 8.5002 13.1636 13.1796 13.5831 13.7079 k = 0.5000-0.1887 0.4789 ( 1606 PWs) bands (ev): -7.2617 -7.2603 -3.3650 -3.3342 -3.2275 -3.1000 -2.7186 -2.6723 -2.6538 -2.5826 -2.3586 -2.3026 0.7690 0.8233 2.7322 2.8049 2.8758 2.9118 8.1520 8.1862 8.4873 8.5534 13.1070 13.1185 13.4153 13.5466 k = 0.5000-0.1776 0.4868 ( 1606 PWs) bands (ev): -7.2618 -7.2603 -3.3651 -3.3318 -3.2351 -3.0950 -2.7197 -2.6684 -2.6587 -2.5815 -2.3578 -2.2960 0.7713 0.8314 2.7102 2.7909 2.8550 2.8933 8.2272 8.2640 8.5374 8.6106 13.0464 13.0510 13.2425 13.3812 k = 0.5000-0.1665 0.4946 ( 1606 PWs) bands (ev): -7.2619 -7.2603 -3.3651 -3.3295 -3.2425 -3.0903 -2.7206 -2.6644 -2.6634 -2.5807 -2.3566 -2.2893 0.7740 0.8399 2.6876 2.7762 2.8335 2.8740 8.3092 8.3483 8.5912 8.6715 12.9760 12.9822 13.0667 13.2153 k = 0.5000-0.1554 0.5025 ( 1598 PWs) bands (ev): -7.2620 -7.2602 -3.3648 -3.3272 -3.2499 -3.0859 -2.7215 -2.6679 -2.6604 -2.5802 -2.3553 -2.2826 0.7769 0.8486 2.6645 2.7610 2.8118 2.8539 8.3974 8.4385 8.6482 8.7354 12.8835 12.8886 12.9205 13.0560 k = 0.5000-0.1443 0.5103 ( 1602 PWs) bands (ev): -7.2621 -7.2602 -3.3644 -3.3250 -3.2570 -3.0818 -2.7224 -2.6721 -2.6564 -2.5801 -2.3538 -2.2760 0.7802 0.8575 2.6414 2.7457 2.7902 2.8334 8.4915 8.5343 8.7077 8.8017 12.7058 12.7747 12.8503 12.9194 k = 0.5000-0.1332 0.5182 ( 1606 PWs) bands (ev): -7.2622 -7.2602 -3.3636 -3.3229 -3.2640 -3.0780 -2.7232 -2.6759 -2.6524 -2.5802 -2.3522 -2.2696 0.7836 0.8663 2.6184 2.7305 2.7689 2.8128 8.5906 8.6353 8.7693 8.8695 12.5257 12.6270 12.7810 12.8145 k = 0.5000-0.1221 0.5260 ( 1614 PWs) bands (ev): -7.2623 -7.2602 -3.3627 -3.3208 -3.2708 -3.0746 -2.7241 -2.6793 -2.6484 -2.5805 -2.3505 -2.2634 0.7871 0.8751 2.5958 2.7156 2.7482 2.7924 8.6939 8.7409 8.8329 8.9383 12.3458 12.4623 12.7117 12.7266 k = 0.5000-0.1110 0.5339 ( 1614 PWs) bands (ev): -7.2624 -7.2602 -3.3615 -3.3190 -3.2774 -3.0715 -2.7251 -2.6824 -2.6445 -2.5812 -2.3488 -2.2575 0.7906 0.8837 2.5741 2.7014 2.7284 2.7725 8.7990 8.8505 8.8992 9.0070 12.1672 12.2929 12.6431 12.6454 k = 0.5000-0.0999 0.5417 ( 1614 PWs) bands (ev): -7.2625 -7.2602 -3.3601 -3.3172 -3.2837 -3.0687 -2.7261 -2.6850 -2.6407 -2.5820 -2.3470 -2.2519 0.7941 0.8920 2.5533 2.6881 2.7097 2.7534 8.8992 8.9634 8.9737 9.0747 11.9907 12.1234 12.5680 12.5761 k = 0.5000-0.0888 0.5496 ( 1614 PWs) bands (ev): -7.2626 -7.2602 -3.3585 -3.3156 -3.2898 -3.0662 -2.7271 -2.6873 -2.6369 -2.5830 -2.3454 -2.2467 0.7975 0.8999 2.5339 2.6758 2.6924 2.7352 8.9811 9.0679 9.0786 9.1406 11.8169 11.9562 12.4943 12.5117 k = 0.5000-0.0777 0.5574 ( 1604 PWs) bands (ev): -7.2626 -7.2601 -3.3567 -3.3142 -3.2955 -3.0640 -2.7282 -2.6891 -2.6333 -2.5842 -2.3438 -2.2420 0.8007 0.9072 2.5160 2.6648 2.6767 2.7183 9.0452 9.1794 9.1929 9.2055 11.6471 11.7931 12.4250 12.4511 k = 0.5000-0.0666 0.5653 ( 1602 PWs) bands (ev): -7.2627 -7.2601 -3.3546 -3.3129 -3.3010 -3.0621 -2.7292 -2.6906 -2.6299 -2.5856 -2.3424 -2.2379 0.8037 0.9139 2.5000 2.6552 2.6627 2.7029 9.0998 9.2600 9.2975 9.3130 11.4825 11.6361 12.3611 12.3952 k = 0.5000-0.0555 0.5731 ( 1606 PWs) bands (ev): -7.2627 -7.2601 -3.3525 -3.3118 -3.3061 -3.0604 -2.7302 -2.6918 -2.6267 -2.5870 -2.3411 -2.2342 0.8063 0.9198 2.4859 2.6472 2.6506 2.6892 9.1472 9.3125 9.4168 9.4269 11.3251 11.4874 12.3039 12.3453 k = 0.5000-0.0444 0.5810 ( 1606 PWs) bands (ev): -7.2628 -7.2601 -3.3502 -3.3109 -3.3108 -3.0591 -2.7311 -2.6927 -2.6239 -2.5884 -2.3400 -2.2312 0.8085 0.9247 2.4742 2.6405 2.6407 2.6773 9.1875 9.3577 9.5335 9.5354 11.1777 11.3505 12.2547 12.3025 k = 0.5000-0.0333 0.5888 ( 1610 PWs) bands (ev): -7.2628 -7.2601 -3.3479 -3.3150 -3.3102 -3.0581 -2.7318 -2.6933 -2.6214 -2.5897 -2.3391 -2.2289 0.8103 0.9287 2.4648 2.6326 2.6360 2.6677 9.2199 9.3945 9.6335 9.6424 11.0450 11.2302 12.2147 12.2679 k = 0.5000-0.0222 0.5967 ( 1606 PWs) bands (ev): -7.2628 -7.2601 -3.3458 -3.3184 -3.3097 -3.0574 -2.7323 -2.6938 -2.6194 -2.5909 -2.3385 -2.2271 0.8116 0.9316 2.4581 2.6268 2.6328 2.6604 9.2438 9.4218 9.7143 9.7355 10.9350 11.1336 12.1852 12.2425 k = 0.5000-0.0111 0.6045 ( 1604 PWs) bands (ev): -7.2629 -7.2601 -3.3442 -3.3208 -3.3094 -3.0569 -2.7327 -2.6940 -2.6182 -2.5916 -2.3381 -2.2261 0.8124 0.9334 2.4540 2.6234 2.6310 2.6559 9.2583 9.4385 9.7688 9.8009 10.8595 11.0697 12.1671 12.2269 k = 0.5000 0.0000 0.6124 ( 1604 PWs) bands (ev): -7.2629 -7.2601 -3.3436 -3.3216 -3.3093 -3.0568 -2.7328 -2.6941 -2.6177 -2.5919 -2.3379 -2.2258 0.8127 0.9340 2.4526 2.6222 2.6304 2.6543 9.2632 9.4442 9.7882 9.8250 10.8321 11.0471 12.1609 12.2217 k = 0.5000 0.0000 0.6124 ( 1604 PWs) bands (ev): -7.2629 -7.2601 -3.3436 -3.3216 -3.3093 -3.0568 -2.7328 -2.6941 -2.6177 -2.5919 -2.3379 -2.2258 0.8127 0.9340 2.4526 2.6222 2.6304 2.6543 9.2632 9.4442 9.7882 9.8250 10.8321 11.0471 12.1609 12.2217 k = 0.4931 0.0120 0.6124 ( 1604 PWs) bands (ev): -7.2630 -7.2602 -3.3441 -3.3214 -3.3091 -3.0569 -2.7328 -2.6942 -2.6179 -2.5918 -2.3382 -2.2261 0.8126 0.9338 2.4496 2.6000 2.6518 2.6638 9.2580 9.4376 9.7789 9.8147 10.8464 11.0582 12.1678 12.2290 k = 0.4861 0.0241 0.6124 ( 1604 PWs) bands (ev): -7.2632 -7.2605 -3.3453 -3.3206 -3.3087 -3.0573 -2.7327 -2.6945 -2.6184 -2.5914 -2.3389 -2.2269 0.8122 0.9330 2.4408 2.5740 2.6758 2.6912 9.2408 9.4148 9.7530 9.7903 10.8888 11.0918 12.1871 12.2493 k = 0.4792 0.0361 0.6124 ( 1609 PWs) bands (ev): -7.2636 -7.2609 -3.3472 -3.3194 -3.3081 -3.0578 -2.7325 -2.6951 -2.6190 -2.5907 -2.3399 -2.2281 0.8115 0.9318 2.4277 2.5489 2.7054 2.7266 9.2092 9.3713 9.7174 9.7623 10.9552 11.1464 12.2169 12.2799 k = 0.4722 0.0481 0.6124 ( 1603 PWs) bands (ev): -7.2641 -7.2614 -3.3495 -3.3179 -3.3073 -3.0585 -2.7324 -2.6959 -2.6198 -2.5899 -2.3413 -2.2297 0.8104 0.9300 2.4120 2.5248 2.7416 2.7659 9.1614 9.3054 9.6816 9.7374 11.0400 11.2192 12.2554 12.3188 k = 0.4653 0.0601 0.6124 ( 1603 PWs) bands (ev): -7.2647 -7.2620 -3.3521 -3.3163 -3.3065 -3.0594 -2.7321 -2.6970 -2.6206 -2.5890 -2.3430 -2.2315 0.8090 0.9279 2.3952 2.5021 2.7828 2.8082 9.0979 9.2206 9.6513 9.7183 11.1385 11.3064 12.3007 12.3640 k = 0.4583 0.0722 0.6124 ( 1599 PWs) bands (ev): -7.2653 -7.2627 -3.3547 -3.3147 -3.3055 -3.0604 -2.7318 -2.6982 -2.6215 -2.5880 -2.3448 -2.2335 0.8072 0.9253 2.3781 2.4807 2.8276 2.8525 9.0213 9.1230 9.6279 9.7045 11.2472 11.4053 12.3512 12.4140 k = 0.4514 0.0842 0.6124 ( 1599 PWs) bands (ev): -7.2660 -7.2634 -3.3573 -3.3132 -3.3044 -3.0614 -2.7315 -2.6996 -2.6222 -2.5870 -2.3467 -2.2356 0.8051 0.9226 2.3615 2.4608 2.8744 2.8980 8.9357 9.0191 9.6105 9.6946 11.3635 11.5133 12.4054 12.4672 k = 0.4444 0.0962 0.6124 ( 1597 PWs) bands (ev): -7.2667 -7.2641 -3.3599 -3.3119 -3.3031 -3.0625 -2.7311 -2.7012 -2.6229 -2.5859 -2.3487 -2.2377 0.8029 0.9196 2.3456 2.4424 2.9223 2.9441 8.8455 8.9137 9.5975 9.6873 11.4855 11.6284 12.4617 12.5224 k = 0.4375 0.1083 0.6124 ( 1599 PWs) bands (ev): -7.2674 -7.2649 -3.3623 -3.3108 -3.3018 -3.0636 -2.7306 -2.7029 -2.6235 -2.5849 -2.3507 -2.2398 0.8005 0.9166 2.3308 2.4256 2.9700 2.9896 8.7545 8.8104 9.5877 9.6816 11.6120 11.7491 12.5186 12.5783 k = 0.4306 0.1203 0.6124 ( 1601 PWs) bands (ev): -7.2681 -7.2656 -3.3646 -3.3099 -3.3004 -3.0646 -2.7302 -2.7046 -2.6240 -2.5840 -2.3527 -2.2418 0.7981 0.9137 2.3172 2.4104 3.0165 3.0338 8.6659 8.7120 9.5802 9.6769 11.7419 11.8742 12.5748 12.6338 k = 0.4236 0.1323 0.6124 ( 1604 PWs) bands (ev): -7.2687 -7.2663 -3.3666 -3.3091 -3.2991 -3.0657 -2.7297 -2.7063 -2.6244 -2.5831 -2.3546 -2.2437 0.7958 0.9108 2.3049 2.3970 3.0607 3.0757 8.5822 8.6205 9.5743 9.6730 11.8741 12.0026 12.6289 12.6879 k = 0.4167 0.1443 0.6124 ( 1598 PWs) bands (ev): -7.2693 -7.2669 -3.3684 -3.3085 -3.2978 -3.0666 -2.7292 -2.7080 -2.6247 -2.5823 -2.3563 -2.2453 0.7935 0.9082 2.2941 2.3852 3.1017 3.1144 8.5056 8.5377 9.5696 9.6697 12.0077 12.1331 12.6794 12.7398 k = 0.4097 0.1564 0.6124 ( 1604 PWs) bands (ev): -7.2698 -7.2674 -3.3700 -3.3081 -3.2966 -3.0675 -2.7286 -2.7096 -2.6249 -2.5817 -2.3579 -2.2468 0.7915 0.9059 2.2849 2.3752 3.1384 3.1489 8.4379 8.4651 9.5659 9.6668 12.1412 12.2643 12.7250 12.7892 k = 0.4028 0.1684 0.6124 ( 1601 PWs) bands (ev): -7.2703 -7.2679 -3.3713 -3.3077 -3.2956 -3.0682 -2.7281 -2.7110 -2.6251 -2.5811 -2.3592 -2.2480 0.7898 0.9039 2.2773 2.3670 3.1700 3.1783 8.3805 8.4040 9.5630 9.6645 12.2727 12.3944 12.7646 12.8367 k = 0.3958 0.1804 0.6124 ( 1603 PWs) bands (ev): -7.2706 -7.2683 -3.3723 -3.3074 -3.2948 -3.0688 -2.7277 -2.7122 -2.6252 -2.5806 -2.3602 -2.2490 0.7884 0.9023 2.2713 2.3606 3.1957 3.2019 8.3345 8.3553 9.5608 9.6626 12.3981 12.5203 12.7977 12.8845 k = 0.3889 0.1925 0.6124 ( 1600 PWs) bands (ev): -7.2709 -7.2686 -3.3731 -3.3072 -3.2942 -3.0692 -2.7273 -2.7131 -2.6253 -2.5803 -2.3610 -2.2497 0.7874 0.9011 2.2670 2.3560 3.2148 3.2190 8.3010 8.3200 9.5592 9.6613 12.5089 12.6360 12.8258 12.9381 k = 0.3819 0.2045 0.6124 ( 1608 PWs) bands (ev): -7.2710 -7.2687 -3.3735 -3.3071 -3.2938 -3.0695 -2.7270 -2.7137 -2.6253 -2.5801 -2.3615 -2.2501 0.7867 0.9003 2.2644 2.3532 3.2267 3.2292 8.2807 8.2985 9.5583 9.6605 12.5887 12.7261 12.8574 13.0022 k = 0.3750 0.2165 0.6124 ( 1608 PWs) bands (ev): -7.2711 -7.2688 -3.3737 -3.3070 -3.2937 -3.0695 -2.7269 -2.7139 -2.6254 -2.5800 -2.3616 -2.2503 0.7865 0.9001 2.2635 2.3523 3.2310 3.2324 8.2738 8.2913 9.5580 9.6602 12.6180 12.7598 12.8881 13.0233 k = 0.3750 0.2165 0.6124 ( 1608 PWs) bands (ev): -7.2711 -7.2688 -3.3737 -3.3070 -3.2937 -3.0695 -2.7269 -2.7139 -2.6254 -2.5800 -2.3616 -2.2503 0.7865 0.9001 2.2635 2.3523 3.2310 3.2324 8.2738 8.2913 9.5580 9.6602 12.6180 12.7598 12.8881 13.0233 k = 0.3681 0.2125 0.6010 ( 1592 PWs) bands (ev): -7.2731 -7.2707 -3.3743 -3.3082 -3.2966 -3.0685 -2.7276 -2.7189 -2.6219 -2.5807 -2.3637 -2.2481 0.7894 0.9072 2.2404 2.3330 3.2619 3.2645 8.2934 8.3152 9.6527 9.7620 12.5136 12.6831 12.8341 12.9277 k = 0.3611 0.2085 0.5897 ( 1592 PWs) bands (ev): -7.2754 -7.2730 -3.3749 -3.3126 -3.2962 -3.0680 -2.7283 -2.7238 -2.6188 -2.5814 -2.3666 -2.2470 0.7928 0.9141 2.2230 2.3189 3.2941 3.2977 8.3117 8.3378 9.7394 9.8551 12.4007 12.5860 12.7721 12.8335 k = 0.3542 0.2045 0.5784 ( 1596 PWs) bands (ev): -7.2780 -7.2756 -3.3755 -3.3182 -3.2946 -3.0680 -2.7290 -2.7285 -2.6159 -2.5823 -2.3702 -2.2471 0.7970 0.9209 2.2117 2.3102 3.3273 3.3320 8.3284 8.3590 9.8171 9.9384 12.2840 12.4769 12.6997 12.7410 k = 0.3472 0.2005 0.5670 ( 1596 PWs) bands (ev): -7.2810 -7.2785 -3.3761 -3.3241 -3.2928 -3.0685 -2.7331 -2.7297 -2.6133 -2.5832 -2.3747 -2.2485 0.8023 0.9279 2.2065 2.3071 3.3616 3.3672 8.3431 8.3783 9.8857 10.0112 12.1659 12.3619 12.6214 12.6506 k = 0.3403 0.1965 0.5557 ( 1596 PWs) bands (ev): -7.2843 -7.2818 -3.3767 -3.3300 -3.2911 -3.0695 -2.7375 -2.7304 -2.6111 -2.5843 -2.3802 -2.2513 0.8089 0.9354 2.2076 2.3095 3.3968 3.4034 8.3555 8.3952 9.9454 10.0735 12.0478 12.2443 12.5408 12.5624 k = 0.3333 0.1925 0.5443 ( 1596 PWs) bands (ev): -7.2879 -7.2855 -3.3774 -3.3358 -3.2895 -3.0712 -2.7417 -2.7311 -2.6092 -2.5854 -2.3867 -2.2555 0.8174 0.9438 2.2148 2.3173 3.4328 3.4403 8.3651 8.4093 9.9969 10.1260 11.9304 12.1259 12.4599 12.4765 k = 0.3264 0.1884 0.5330 ( 1596 PWs) bands (ev): -7.2920 -7.2896 -3.3781 -3.3416 -3.2882 -3.0734 -2.7458 -2.7319 -2.6077 -2.5866 -2.3941 -2.2612 0.8279 0.9534 2.2279 2.3304 3.4696 3.4779 8.3713 8.4202 10.0413 10.1697 11.8145 12.0080 12.3800 12.3930 k = 0.3194 0.1844 0.5217 ( 1596 PWs) bands (ev): -7.2965 -7.2941 -3.3788 -3.3471 -3.2872 -3.0762 -2.7497 -2.7327 -2.6065 -2.5880 -2.4026 -2.2683 0.8408 0.9648 2.2467 2.3487 3.5069 3.5161 8.3738 8.4271 10.0801 10.2062 11.7003 11.8911 12.3016 12.3119 k = 0.3125 0.1804 0.5103 ( 1592 PWs) bands (ev): -7.3014 -7.2990 -3.3795 -3.3526 -3.2865 -3.0796 -2.7534 -2.7335 -2.6057 -2.5894 -2.4120 -2.2768 0.8565 0.9782 2.2710 2.3719 3.5448 3.5547 8.3721 8.4297 10.1146 10.2371 11.5884 11.7759 12.2251 12.2334 k = 0.3056 0.1764 0.4990 ( 1592 PWs) bands (ev): -7.3067 -7.3044 -3.3803 -3.3579 -3.2861 -3.0837 -2.7570 -2.7344 -2.6052 -2.5909 -2.4223 -2.2868 0.8753 0.9942 2.3004 2.3998 3.5831 3.5938 8.3658 8.4275 10.1464 10.2644 11.4791 11.6628 12.1506 12.1573 k = 0.2986 0.1724 0.4876 ( 1586 PWs) bands (ev): -7.3124 -7.3102 -3.3811 -3.3630 -3.2861 -3.0884 -2.7604 -2.7353 -2.6052 -2.5925 -2.4335 -2.2980 0.8974 1.0131 2.3346 2.4322 3.6217 3.6331 8.3546 8.4201 10.1768 10.2895 11.3726 11.5522 12.0783 12.0837 k = 0.2917 0.1684 0.4763 ( 1590 PWs) bands (ev): -7.3187 -7.3165 -3.3819 -3.3680 -3.2865 -3.0938 -2.7637 -2.7363 -2.6054 -2.5942 -2.4454 -2.3105 0.9231 1.0351 2.3733 2.4687 3.6606 3.6726 8.3383 8.4070 10.2070 10.3139 11.2692 11.4442 12.0083 12.0127 k = 0.2847 0.1644 0.4649 ( 1588 PWs) bands (ev): -7.3253 -7.3232 -3.3828 -3.3729 -3.2873 -3.0998 -2.7669 -2.7374 -2.6060 -2.5960 -2.4580 -2.3241 0.9524 1.0606 2.4161 2.5092 3.6995 3.7122 8.3167 8.3881 10.2379 10.3388 11.1694 11.3393 11.9406 11.9441 k = 0.2778 0.1604 0.4536 ( 1594 PWs) bands (ev): -7.3324 -7.3304 -3.3838 -3.3776 -3.2885 -3.1065 -2.7700 -2.7386 -2.6070 -2.5980 -2.4711 -2.3387 0.9857 1.0898 2.4628 2.5534 3.7385 3.7518 8.2898 8.3633 10.2702 10.3648 11.0735 11.2378 11.8752 11.8780 k = 0.2708 0.1564 0.4423 ( 1594 PWs) bands (ev): -7.3400 -7.3381 -3.3848 -3.3822 -3.2900 -3.1139 -2.7730 -2.7399 -2.6082 -2.6000 -2.4845 -2.3541 1.0230 1.1228 2.5130 2.6011 3.7773 3.7913 8.2576 8.3327 10.3043 10.3922 10.9821 11.1399 11.8120 11.8142 k = 0.2639 0.1524 0.4309 ( 1592 PWs) bands (ev): -7.3480 -7.3462 -3.3866 -3.3858 -3.2920 -3.1219 -2.7759 -2.7413 -2.6098 -2.6022 -2.4982 -2.3702 1.0643 1.1598 2.5665 2.6519 3.8160 3.8305 8.2204 8.2962 10.3402 10.4208 10.8961 11.0462 11.7510 11.7528 k = 0.2569 0.1483 0.4196 ( 1592 PWs) bands (ev): -7.3565 -7.3547 -3.3909 -3.3869 -3.2944 -3.1306 -2.7788 -2.7429 -2.6116 -2.6045 -2.5119 -2.3868 1.1097 1.2008 2.6230 2.7057 3.8545 3.8694 8.1784 8.2542 10.3777 10.4490 10.8173 10.9570 11.6922 11.6936 k = 0.2500 0.1443 0.4082 ( 1576 PWs) bands (ev): -7.3654 -7.3637 -3.3950 -3.3881 -3.2972 -3.1400 -2.7817 -2.7447 -2.6137 -2.6070 -2.5256 -2.4037 1.1591 1.2459 2.6822 2.7622 3.8925 3.9080 8.1318 8.2070 10.4160 10.4732 10.7497 10.8734 11.6356 11.6367 k = 0.2431 0.1403 0.3969 ( 1580 PWs) bands (ev): -7.3747 -7.3731 -3.3991 -3.3893 -3.3003 -3.1500 -2.7846 -2.7467 -2.6160 -2.6095 -2.5390 -2.4207 1.2127 1.2950 2.7438 2.8212 3.9301 3.9460 8.0809 8.1548 10.4530 10.4839 10.7023 10.7972 11.5809 11.5818 k = 0.2361 0.1363 0.3856 ( 1580 PWs) bands (ev): -7.3844 -7.3829 -3.4029 -3.3906 -3.3039 -3.1605 -2.7876 -2.7489 -2.6186 -2.6122 -2.5520 -2.4377 1.2702 1.3482 2.8077 2.8823 3.9671 3.9834 8.0261 8.0981 10.4683 10.4841 10.6879 10.7329 11.5281 11.5290 k = 0.2292 0.1323 0.3742 ( 1584 PWs) bands (ev): -7.3945 -7.3931 -3.4067 -3.3919 -3.3078 -3.1716 -2.7907 -2.7514 -2.6213 -2.6150 -2.5645 -2.4545 1.3317 1.4055 2.8735 2.9455 4.0035 4.0202 7.9675 8.0372 10.4281 10.4976 10.6920 10.7045 11.4771 11.4781 k = 0.2222 0.1283 0.3629 ( 1588 PWs) bands (ev): -7.4049 -7.4037 -3.4103 -3.3933 -3.3121 -3.1831 -2.7939 -2.7543 -2.6242 -2.6179 -2.5764 -2.4708 1.3970 1.4666 2.9410 3.0104 4.0392 4.0562 7.9056 7.9725 10.3770 10.4791 10.6882 10.7377 11.4280 11.4292 k = 0.2153 0.1243 0.3515 ( 1588 PWs) bands (ev): -7.4157 -7.4145 -3.4138 -3.3948 -3.3166 -3.1951 -2.7972 -2.7576 -2.6273 -2.6209 -2.5876 -2.4866 1.4661 1.5317 3.0100 3.0768 4.0742 4.0915 7.8406 7.9043 10.3240 10.4365 10.7134 10.7782 11.3807 11.3822 k = 0.2083 0.1203 0.3402 ( 1588 PWs) bands (ev): -7.4268 -7.4257 -3.4172 -3.3964 -3.3215 -3.2074 -2.8007 -2.7613 -2.6305 -2.6240 -2.5979 -2.5017 1.5388 1.6005 3.0802 3.1445 4.1083 4.1258 7.7728 7.8331 10.2725 10.3860 10.7503 10.8215 11.3352 11.3373 k = 0.2014 0.1163 0.3289 ( 1588 PWs) bands (ev): -7.4381 -7.4371 -3.4204 -3.3980 -3.3267 -3.2200 -2.8045 -2.7655 -2.6338 -2.6271 -2.6074 -2.5160 1.6151 1.6729 3.1513 3.2132 4.1416 4.1593 7.7024 7.7590 10.2243 10.3353 10.7906 10.8651 11.2917 11.2946 k = 0.1944 0.1123 0.3175 ( 1588 PWs) bands (ev): -7.4496 -7.4487 -3.4235 -3.3996 -3.3321 -3.2328 -2.8084 -2.7702 -2.6372 -2.6302 -2.6159 -2.5294 1.6949 1.7489 3.2232 3.2826 4.1739 4.1917 7.6295 7.6824 10.1800 10.2872 10.8301 10.9070 11.2507 11.2546 k = 0.1875 0.1083 0.3062 ( 1596 PWs) bands (ev): -7.4613 -7.4605 -3.4265 -3.4013 -3.3377 -3.2457 -2.8125 -2.7754 -2.6408 -2.6333 -2.6234 -2.5417 1.7779 1.8284 3.2955 3.3524 4.2052 4.2231 7.5544 7.6034 10.1401 10.2430 10.8661 10.9449 11.2129 11.2180 k = 0.1806 0.1042 0.2948 ( 1594 PWs) bands (ev): -7.4732 -7.4724 -3.4293 -3.4031 -3.3435 -3.2587 -2.8168 -2.7811 -2.6444 -2.6364 -2.6300 -2.5531 1.8642 1.9112 3.3679 3.4225 4.2355 4.2535 7.4773 7.5224 10.1050 10.2033 10.8958 10.9756 11.1806 11.1861 k = 0.1736 0.1002 0.2835 ( 1594 PWs) bands (ev): -7.4851 -7.4844 -3.4320 -3.4049 -3.3494 -3.2716 -2.8213 -2.7873 -2.6481 -2.6394 -2.6356 -2.5635 1.9534 1.9972 3.4403 3.4925 4.2649 4.2828 7.3981 7.4394 10.0746 10.1683 10.9161 10.9939 11.1575 11.1609 k = 0.1667 0.0962 0.2722 ( 1590 PWs) bands (ev): -7.4971 -7.4965 -3.4346 -3.4068 -3.3554 -3.2844 -2.8260 -2.7939 -2.6518 -2.6422 -2.6404 -2.5729 2.0457 2.0862 3.5123 3.5622 4.2931 4.3110 7.3172 7.3547 10.0493 10.1384 10.9240 10.9944 11.1442 11.1483 k = 0.1597 0.0922 0.2608 ( 1588 PWs) bands (ev): -7.5091 -7.5086 -3.4370 -3.4087 -3.3615 -3.2970 -2.8309 -2.8009 -2.6553 -2.6449 -2.6445 -2.5814 2.1407 2.1782 3.5836 3.6312 4.3203 4.3382 7.2344 7.2682 10.0289 10.1136 10.9184 10.9780 11.1361 11.1511 k = 0.1528 0.0882 0.2495 ( 1592 PWs) bands (ev): -7.5211 -7.5206 -3.4393 -3.4107 -3.3676 -3.3093 -2.8358 -2.8082 -2.6585 -2.6481 -2.6473 -2.5890 2.2384 2.2729 3.6540 3.6992 4.3465 4.3642 7.1499 7.1802 10.0135 10.0939 10.9017 10.9515 11.1336 11.1578 k = 0.1458 0.0842 0.2381 ( 1592 PWs) bands (ev): -7.5329 -7.5325 -3.4415 -3.4127 -3.3738 -3.3214 -2.8408 -2.8157 -2.6614 -2.6512 -2.6496 -2.5960 2.3386 2.3703 3.7231 3.7661 4.3717 4.3892 7.0637 7.0907 10.0032 10.0794 10.8778 10.9206 11.1320 11.1625 k = 0.1389 0.0802 0.2268 ( 1588 PWs) bands (ev): -7.5446 -7.5443 -3.4435 -3.4147 -3.3799 -3.3330 -2.8459 -2.8233 -2.6639 -2.6540 -2.6516 -2.6023 2.4411 2.4703 3.7907 3.8314 4.3959 4.4131 6.9759 6.9998 9.9979 10.0701 10.8498 10.8881 11.1279 11.1619 k = 0.1319 0.0762 0.2155 ( 1592 PWs) bands (ev): -7.5562 -7.5559 -3.4453 -3.4167 -3.3859 -3.3442 -2.8510 -2.8308 -2.6661 -2.6564 -2.6533 -2.6081 2.5459 2.5725 3.8565 3.8948 4.4191 4.4361 6.8865 6.9074 9.9975 10.0658 10.8199 10.8552 11.1191 11.1545 k = 0.1250 0.0722 0.2041 ( 1592 PWs) bands (ev): -7.5675 -7.5672 -3.4470 -3.4188 -3.3918 -3.3550 -2.8560 -2.8384 -2.6679 -2.6587 -2.6549 -2.6134 2.6527 2.6770 3.9201 3.9562 4.4414 4.4581 6.7955 6.8137 10.0017 10.0664 10.7893 10.8227 11.1046 11.1400 k = 0.1181 0.0682 0.1928 ( 1584 PWs) bands (ev): -7.5785 -7.5782 -3.4486 -3.4209 -3.3975 -3.3652 -2.8610 -2.8457 -2.6693 -2.6606 -2.6563 -2.6182 2.7615 2.7835 3.9814 4.0151 4.4629 4.4792 6.7029 6.7185 10.0105 10.0716 10.7589 10.7910 11.0843 11.1187 k = 0.1111 0.0642 0.1814 ( 1584 PWs) bands (ev): -7.5891 -7.5889 -3.4500 -3.4230 -3.4031 -3.3749 -2.8658 -2.8528 -2.6705 -2.6623 -2.6575 -2.6227 2.8719 2.8919 4.0399 4.0713 4.4836 4.4995 6.6086 6.6220 10.0235 10.0812 10.7291 10.7604 11.0584 11.0909 k = 0.1042 0.0601 0.1701 ( 1584 PWs) bands (ev): -7.5994 -7.5992 -3.4512 -3.4251 -3.4085 -3.3841 -2.8706 -2.8596 -2.6714 -2.6638 -2.6585 -2.6269 2.9839 3.0019 4.0954 4.1245 4.5036 4.5191 6.5128 6.5241 10.0404 10.0947 10.7005 10.7312 11.0279 11.0579 k = 0.0972 0.0561 0.1588 ( 1580 PWs) bands (ev): -7.6092 -7.6091 -3.4523 -3.4271 -3.4137 -3.3927 -2.8751 -2.8661 -2.6721 -2.6650 -2.6594 -2.6309 3.0972 3.1133 4.1478 4.1745 4.5230 4.5381 6.4153 6.4248 10.0606 10.1115 10.6734 10.7036 10.9935 11.0206 k = 0.0903 0.0521 0.1474 ( 1576 PWs) bands (ev): -7.6186 -7.6185 -3.4532 -3.4292 -3.4187 -3.4007 -2.8795 -2.8722 -2.6726 -2.6660 -2.6601 -2.6345 3.2116 3.2260 4.1967 4.2211 4.5419 4.5565 6.3163 6.3242 10.0836 10.1309 10.6484 10.6781 10.9566 10.9805 k = 0.0833 0.0481 0.1361 ( 1584 PWs) bands (ev): -7.6275 -7.6274 -3.4540 -3.4312 -3.4233 -3.4081 -2.8837 -2.8778 -2.6729 -2.6668 -2.6608 -2.6380 3.3269 3.3397 4.2420 4.2641 4.5604 4.5744 6.2157 6.2222 10.1084 10.1519 10.6261 10.6548 10.9183 10.9387 k = 0.0764 0.0441 0.1247 ( 1584 PWs) bands (ev): -7.6358 -7.6357 -3.4546 -3.4333 -3.4277 -3.4148 -2.8877 -2.8831 -2.6731 -2.6674 -2.6614 -2.6412 3.4426 3.4540 4.2836 4.3035 4.5784 4.5918 6.1137 6.1189 10.1341 10.1736 10.6070 10.6345 10.8798 10.8967 k = 0.0694 0.0401 0.1134 ( 1582 PWs) bands (ev): -7.6435 -7.6434 -3.4550 -3.4352 -3.4317 -3.4210 -2.8914 -2.8879 -2.6731 -2.6678 -2.6619 -2.6443 3.5585 3.5684 4.3217 4.3393 4.5960 4.6088 6.0102 6.0143 10.1595 10.1943 10.5922 10.6176 10.8421 10.8557 k = 0.0625 0.0361 0.1021 ( 1579 PWs) bands (ev): -7.6506 -7.6505 -3.4553 -3.4372 -3.4354 -3.4266 -2.8948 -2.8922 -2.6730 -2.6680 -2.6624 -2.6471 3.6739 3.6826 4.3563 4.3718 4.6132 4.6251 5.9053 5.9086 10.1832 10.2128 10.5824 10.6049 10.8062 10.8166 k = 0.0556 0.0321 0.0907 ( 1581 PWs) bands (ev): -7.6570 -7.6570 -3.4554 -3.4390 -3.4388 -3.4316 -2.8979 -2.8961 -2.6728 -2.6681 -2.6629 -2.6498 3.7881 3.7957 4.3881 4.4015 4.6296 4.6407 5.7994 5.8020 10.2037 10.2275 10.5783 10.5970 10.7729 10.7805 k = 0.0486 0.0281 0.0794 ( 1581 PWs) bands (ev): -7.6627 -7.6627 -3.4554 -3.4418 -3.4408 -3.4360 -2.9007 -2.8995 -2.6724 -2.6681 -2.6633 -2.6524 3.9000 3.9065 4.4179 4.4293 4.6453 4.6553 5.6927 5.6946 10.2199 10.2377 10.5802 10.5945 10.7427 10.7479 k = 0.0417 0.0241 0.0680 ( 1593 PWs) bands (ev): -7.6678 -7.6678 -3.4552 -3.4444 -3.4426 -3.4398 -2.9032 -2.9025 -2.6720 -2.6679 -2.6637 -2.6548 4.0078 4.0131 4.4473 4.4568 4.6598 4.6686 5.5855 5.5869 10.2311 10.2432 10.5873 10.5972 10.7161 10.7194 k = 0.0347 0.0200 0.0567 ( 1603 PWs) bands (ev): -7.6721 -7.6721 -3.4548 -3.4466 -3.4443 -3.4430 -2.9054 -2.9049 -2.6713 -2.6677 -2.6641 -2.6570 4.1083 4.1125 4.4789 4.4864 4.6728 4.6804 5.4786 5.4796 10.2375 10.2448 10.5981 10.6042 10.6933 10.6952 k = 0.0278 0.0160 0.0454 ( 1607 PWs) bands (ev): -7.6756 -7.6756 -3.4544 -3.4484 -3.4460 -3.4455 -2.9072 -2.9069 -2.6705 -2.6674 -2.6644 -2.6591 4.1964 4.1993 4.5170 4.5225 4.6841 4.6903 5.3731 5.3737 10.2401 10.2439 10.6106 10.6138 10.6747 10.6756 k = 0.0208 0.0120 0.0340 ( 1619 PWs) bands (ev): -7.6784 -7.6784 -3.4537 -3.4497 -3.4479 -3.4472 -2.9086 -2.9085 -2.6696 -2.6671 -2.6648 -2.6610 4.2655 4.2670 4.5661 4.5695 4.6934 4.6981 5.2712 5.2716 10.2402 10.2418 10.6227 10.6240 10.6600 10.6604 k = 0.0139 0.0080 0.0227 ( 1627 PWs) bands (ev): -7.6804 -7.6804 -3.4530 -3.4506 -3.4494 -3.4486 -2.9096 -2.9096 -2.6685 -2.6667 -2.6652 -2.6628 4.3115 4.3120 4.6254 4.6270 4.7005 4.7036 5.1777 5.1778 10.2390 10.2395 10.6326 10.6329 10.6496 10.6496 k = 0.0069 0.0040 0.0113 ( 1637 PWs) bands (ev): -7.6816 -7.6816 -3.4521 -3.4511 -3.4505 -3.4499 -2.9102 -2.9102 -2.6673 -2.6664 -2.6656 -2.6645 4.3363 4.3363 4.6816 4.6822 4.7051 4.7067 5.1036 5.1036 10.2378 10.2379 10.6389 10.6390 10.6432 10.6433 k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): -7.6820 -7.6820 -3.4510 -3.4510 -3.4510 -3.4510 -2.9104 -2.9104 -2.6660 -2.6660 -2.6660 -2.6660 4.3439 4.3439 4.7072 4.7072 4.7072 4.7072 5.0728 5.0728 10.2373 10.2373 10.6411 10.6411 10.6411 10.6411 k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): -7.6820 -7.6820 -3.4510 -3.4510 -3.4510 -3.4510 -2.9104 -2.9104 -2.6660 -2.6660 -2.6660 -2.6660 4.3439 4.3439 4.7072 4.7072 4.7072 4.7072 5.0728 5.0728 10.2373 10.2373 10.6411 10.6411 10.6411 10.6411 k = 0.0114 0.0066 0.0046 ( 1639 PWs) bands (ev): -7.6816 -7.6816 -3.4521 -3.4508 -3.4508 -3.4498 -2.9102 -2.9102 -2.6674 -2.6660 -2.6660 -2.6644 4.3362 4.3362 4.6816 4.6816 4.7053 4.7070 5.1037 5.1037 10.2379 10.2379 10.6393 10.6393 10.6429 10.6429 k = 0.0227 0.0131 0.0093 ( 1624 PWs) bands (ev): -7.6804 -7.6804 -3.4531 -3.4500 -3.4500 -3.4486 -2.9096 -2.9096 -2.6686 -2.6660 -2.6660 -2.6627 4.3114 4.3114 4.6255 4.6255 4.7014 4.7049 5.1777 5.1777 10.2394 10.2394 10.6340 10.6340 10.6482 10.6483 k = 0.0341 0.0197 0.0139 ( 1624 PWs) bands (ev): -7.6784 -7.6784 -3.4540 -3.4487 -3.4487 -3.4472 -2.9085 -2.9085 -2.6697 -2.6660 -2.6660 -2.6609 4.2645 4.2645 4.5676 4.5676 4.6956 4.7008 5.2708 5.2708 10.2416 10.2416 10.6259 10.6259 10.6570 10.6571 k = 0.0455 0.0262 0.0186 ( 1615 PWs) bands (ev): -7.6756 -7.6756 -3.4547 -3.4468 -3.4468 -3.4458 -2.9070 -2.9070 -2.6706 -2.6660 -2.6660 -2.6589 4.1935 4.1935 4.5217 4.5217 4.6879 4.6947 5.3715 5.3715 10.2439 10.2439 10.6162 10.6162 10.6691 10.6693 k = 0.0568 0.0328 0.0232 ( 1597 PWs) bands (ev): -7.6720 -7.6720 -3.4554 -3.4445 -3.4445 -3.4443 -2.9051 -2.9051 -2.6713 -2.6660 -2.6660 -2.6568 4.1024 4.1024 4.4882 4.4882 4.6783 4.6867 5.4750 5.4750 10.2456 10.2456 10.6065 10.6065 10.6844 10.6848 k = 0.0682 0.0394 0.0278 ( 1597 PWs) bands (ev): -7.6677 -7.6677 -3.4560 -3.4427 -3.4416 -3.4416 -2.9028 -2.9028 -2.6718 -2.6659 -2.6659 -2.6545 3.9981 3.9981 4.4627 4.4627 4.6669 4.6769 5.5790 5.5790 10.2460 10.2460 10.5984 10.5984 10.7027 10.7032 k = 0.0795 0.0459 0.0325 ( 1585 PWs) bands (ev): -7.6627 -7.6627 -3.4564 -3.4411 -3.4382 -3.4382 -2.9001 -2.9001 -2.6721 -2.6659 -2.6659 -2.6522 3.8859 3.8859 4.4411 4.4411 4.6538 4.6653 5.6822 5.6822 10.2445 10.2445 10.5936 10.5936 10.7238 10.7245 k = 0.0909 0.0525 0.0371 ( 1588 PWs) bands (ev): -7.6569 -7.6569 -3.4567 -3.4395 -3.4342 -3.4342 -2.8970 -2.8970 -2.6723 -2.6657 -2.6657 -2.6497 3.7688 3.7688 4.4212 4.4212 4.6392 4.6521 5.7837 5.7837 10.2405 10.2405 10.5934 10.5934 10.7474 10.7482 k = 0.1023 0.0590 0.0418 ( 1573 PWs) bands (ev): -7.6505 -7.6505 -3.4569 -3.4378 -3.4298 -3.4298 -2.8935 -2.8935 -2.6722 -2.6655 -2.6655 -2.6472 3.6487 3.6487 4.4017 4.4017 4.6230 4.6373 5.8828 5.8828 10.2345 10.2345 10.5985 10.5985 10.7731 10.7742 k = 0.1136 0.0656 0.0464 ( 1579 PWs) bands (ev): -7.6434 -7.6434 -3.4570 -3.4361 -3.4248 -3.4248 -2.8897 -2.8897 -2.6719 -2.6651 -2.6651 -2.6446 3.5268 3.5268 4.3820 4.3820 4.6055 4.6211 5.9789 5.9789 10.2270 10.2270 10.6088 10.6088 10.8006 10.8019 k = 0.1250 0.0722 0.0510 ( 1579 PWs) bands (ev): -7.6357 -7.6357 -3.4570 -3.4345 -3.4193 -3.4193 -2.8855 -2.8855 -2.6714 -2.6646 -2.6646 -2.6419 3.4036 3.4036 4.3618 4.3618 4.5867 4.6035 6.0717 6.0717 10.2195 10.2195 10.6240 10.6240 10.8295 10.8311 k = 0.1364 0.0787 0.0557 ( 1579 PWs) bands (ev): -7.6274 -7.6274 -3.4569 -3.4328 -3.4133 -3.4133 -2.8810 -2.8810 -2.6707 -2.6639 -2.6639 -2.6391 3.2798 3.2798 4.3410 4.3410 4.5668 4.5846 6.1605 6.1605 10.2133 10.2133 10.6431 10.6431 10.8595 10.8614 k = 0.1477 0.0853 0.0603 ( 1576 PWs) bands (ev): -7.6186 -7.6186 -3.4567 -3.4311 -3.4068 -3.4068 -2.8762 -2.8762 -2.6697 -2.6629 -2.6629 -2.6363 3.1556 3.1556 4.3196 4.3196 4.5459 4.5647 6.2451 6.2451 10.2099 10.2099 10.6654 10.6654 10.8900 10.8922 k = 0.1591 0.0919 0.0649 ( 1576 PWs) bands (ev): -7.6093 -7.6093 -3.4563 -3.4295 -3.3998 -3.3998 -2.8712 -2.8712 -2.6686 -2.6616 -2.6616 -2.6334 3.0315 3.0315 4.2975 4.2975 4.5241 4.5439 6.3249 6.3249 10.2104 10.2104 10.6898 10.6898 10.9207 10.9232 k = 0.1705 0.0984 0.0696 ( 1576 PWs) bands (ev): -7.5995 -7.5995 -3.4559 -3.4279 -3.3923 -3.3923 -2.8659 -2.8659 -2.6673 -2.6600 -2.6600 -2.6305 2.9076 2.9076 4.2748 4.2748 4.5016 4.5222 6.3997 6.3997 10.2159 10.2159 10.7156 10.7156 10.9510 10.9538 k = 0.1818 0.1050 0.0742 ( 1582 PWs) bands (ev): -7.5894 -7.5894 -3.4554 -3.4264 -3.3844 -3.3844 -2.8605 -2.8605 -2.6657 -2.6580 -2.6580 -2.6276 2.7843 2.7843 4.2517 4.2517 4.4786 4.4998 6.4692 6.4692 10.2272 10.2272 10.7421 10.7421 10.9804 10.9836 k = 0.1932 0.1115 0.0789 ( 1582 PWs) bands (ev): -7.5788 -7.5788 -3.4548 -3.4249 -3.3760 -3.3760 -2.8551 -2.8551 -2.6639 -2.6554 -2.6554 -2.6247 2.6616 2.6616 4.2282 4.2282 4.4551 4.4768 6.5332 6.5332 10.2451 10.2451 10.7686 10.7686 11.0087 11.0121 k = 0.2045 0.1181 0.0835 ( 1585 PWs) bands (ev): -7.5680 -7.5680 -3.4541 -3.4235 -3.3673 -3.3673 -2.8496 -2.8496 -2.6620 -2.6523 -2.6523 -2.6218 2.5400 2.5400 4.2044 4.2044 4.4312 4.4534 6.5914 6.5914 10.2700 10.2700 10.7945 10.7945 11.0352 11.0389 k = 0.2159 0.1247 0.0881 ( 1585 PWs) bands (ev): -7.5570 -7.5570 -3.4533 -3.4222 -3.3581 -3.3581 -2.8441 -2.8441 -2.6598 -2.6484 -2.6484 -2.6189 2.4195 2.4195 4.1804 4.1804 4.4072 4.4297 6.6439 6.6439 10.3022 10.3022 10.8194 10.8194 11.0598 11.0637 k = 0.2273 0.1312 0.0928 ( 1585 PWs) bands (ev): -7.5457 -7.5457 -3.4525 -3.4210 -3.3486 -3.3486 -2.8388 -2.8388 -2.6575 -2.6438 -2.6438 -2.6160 2.3003 2.3003 4.1563 4.1563 4.3831 4.4059 6.6907 6.6907 10.3416 10.3416 10.8428 10.8428 11.0819 11.0860 k = 0.2386 0.1378 0.0974 ( 1591 PWs) bands (ev): -7.5344 -7.5344 -3.4516 -3.4198 -3.3389 -3.3389 -2.8337 -2.8337 -2.6550 -2.6383 -2.6383 -2.6131 2.1828 2.1828 4.1323 4.1323 4.3591 4.3819 6.7318 6.7318 10.3882 10.3882 10.8645 10.8645 11.1015 11.1056 k = 0.2500 0.1443 0.1021 ( 1588 PWs) bands (ev): -7.5229 -7.5229 -3.4506 -3.4188 -3.3288 -3.3288 -2.8288 -2.8288 -2.6523 -2.6319 -2.6319 -2.6103 2.0671 2.0671 4.1085 4.1085 4.3353 4.3581 6.7675 6.7675 10.4418 10.4418 10.8842 10.8842 11.1182 11.1224 k = 0.2614 0.1509 0.1067 ( 1594 PWs) bands (ev): -7.5115 -7.5115 -3.4496 -3.4179 -3.3186 -3.3186 -2.8244 -2.8244 -2.6495 -2.6245 -2.6245 -2.6076 1.9534 1.9534 4.0849 4.0849 4.3117 4.3344 6.7981 6.7981 10.5017 10.5017 10.9017 10.9017 11.1321 11.1362 k = 0.2727 0.1575 0.1113 ( 1594 PWs) bands (ev): -7.5001 -7.5001 -3.4485 -3.4171 -3.3083 -3.3083 -2.8203 -2.8203 -2.6465 -2.6160 -2.6160 -2.6050 1.8420 1.8420 4.0617 4.0617 4.2886 4.3110 6.8238 6.8238 10.5674 10.5674 10.9172 10.9172 11.1432 11.1471 k = 0.2841 0.1640 0.1160 ( 1600 PWs) bands (ev): -7.4888 -7.4888 -3.4474 -3.4164 -3.2978 -3.2978 -2.8166 -2.8166 -2.6435 -2.6064 -2.6064 -2.6024 1.7331 1.7331 4.0389 4.0389 4.2660 4.2881 6.8452 6.8452 10.6380 10.6380 10.9309 10.9309 11.1514 11.1552 k = 0.2955 0.1706 0.1206 ( 1600 PWs) bands (ev): -7.4777 -7.4777 -3.4463 -3.4158 -3.2874 -3.2874 -2.8134 -2.8134 -2.6403 -2.6000 -2.5958 -2.5958 1.6269 1.6269 4.0168 4.0168 4.2440 4.2656 6.8625 6.8625 10.7120 10.7120 10.9433 10.9433 11.1570 11.1605 k = 0.3068 0.1771 0.1253 ( 1603 PWs) bands (ev): -7.4668 -7.4668 -3.4451 -3.4153 -3.2770 -3.2770 -2.8107 -2.8107 -2.6370 -2.5977 -2.5841 -2.5841 1.5238 1.5238 3.9953 3.9953 4.2227 4.2437 6.8763 6.8763 10.7872 10.7872 10.9561 10.9561 11.1601 11.1634 k = 0.3182 0.1837 0.1299 ( 1609 PWs) bands (ev): -7.4561 -7.4561 -3.4438 -3.4150 -3.2668 -3.2668 -2.8084 -2.8084 -2.6337 -2.5955 -2.5715 -2.5715 1.4239 1.4239 3.9745 3.9745 4.2022 4.2226 6.8870 6.8870 10.8574 10.8574 10.9748 10.9748 11.1610 11.1640 k = 0.3295 0.1903 0.1345 ( 1609 PWs) bands (ev): -7.4458 -7.4458 -3.4426 -3.4148 -3.2567 -3.2567 -2.8065 -2.8065 -2.6304 -2.5935 -2.5580 -2.5580 1.3277 1.3277 3.9546 3.9546 4.1825 4.2022 6.8950 6.8950 10.9067 10.9067 11.0144 11.0144 11.1599 11.1626 k = 0.3409 0.1968 0.1392 ( 1609 PWs) bands (ev): -7.4359 -7.4359 -3.4413 -3.4147 -3.2470 -3.2470 -2.8049 -2.8049 -2.6270 -2.5917 -2.5439 -2.5439 1.2352 1.2352 3.9355 3.9355 4.1639 4.1827 6.9007 6.9007 10.9279 10.9279 11.0814 11.0814 11.1572 11.1597 k = 0.3523 0.2034 0.1438 ( 1606 PWs) bands (ev): -7.4265 -7.4265 -3.4400 -3.4147 -3.2375 -3.2375 -2.8037 -2.8037 -2.6236 -2.5900 -2.5291 -2.5291 1.1470 1.1470 3.9175 3.9175 4.1462 4.1641 6.9044 6.9044 10.9354 10.9354 11.1532 11.1553 11.1605 11.1605 k = 0.3636 0.2099 0.1485 ( 1607 PWs) bands (ev): -7.4175 -7.4175 -3.4387 -3.4148 -3.2285 -3.2285 -2.8028 -2.8028 -2.6203 -2.5885 -2.5140 -2.5140 1.0632 1.0632 3.9005 3.9005 4.1297 4.1465 6.9066 6.9066 10.9378 10.9378 11.1481 11.1500 11.2423 11.2423 k = 0.3750 0.2165 0.1531 ( 1607 PWs) bands (ev): -7.4090 -7.4090 -3.4373 -3.4150 -3.2200 -3.2200 -2.8021 -2.8021 -2.6170 -2.5873 -2.4987 -2.4987 0.9843 0.9843 3.8847 3.8847 4.1143 4.1301 6.9076 6.9076 10.9377 10.9377 11.1423 11.1439 11.3234 11.3234 k = 0.3864 0.2231 0.1577 ( 1601 PWs) bands (ev): -7.4012 -7.4012 -3.4360 -3.4154 -3.2120 -3.2120 -2.8016 -2.8016 -2.6137 -2.5862 -2.4835 -2.4835 0.9106 0.9106 3.8700 3.8700 4.1002 4.1147 6.9076 6.9076 10.9361 10.9361 11.1360 11.1374 11.4019 11.4019 k = 0.3977 0.2296 0.1624 ( 1601 PWs) bands (ev): -7.3939 -7.3939 -3.4347 -3.4158 -3.2046 -3.2046 -2.8012 -2.8012 -2.6105 -2.5854 -2.4686 -2.4686 0.8424 0.8424 3.8566 3.8566 4.0873 4.1006 6.9068 6.9068 10.9337 10.9337 11.1296 11.1307 11.4765 11.4765 k = 0.4091 0.2362 0.1670 ( 1595 PWs) bands (ev): -7.3874 -7.3874 -3.4333 -3.4163 -3.1978 -3.1978 -2.8010 -2.8010 -2.6075 -2.5848 -2.4542 -2.4542 0.7801 0.7801 3.8444 3.8444 4.0757 4.0877 6.9056 6.9056 10.9307 10.9307 11.1232 11.1241 11.5459 11.5459 k = 0.4205 0.2427 0.1716 ( 1595 PWs) bands (ev): -7.3815 -7.3815 -3.4320 -3.4169 -3.1917 -3.1917 -2.8009 -2.8009 -2.6045 -2.5844 -2.4407 -2.4407 0.7240 0.7240 3.8336 3.8336 4.0655 4.0762 6.9041 6.9041 10.9275 10.9275 11.1170 11.1178 11.6092 11.6092 k = 0.4318 0.2493 0.1763 ( 1595 PWs) bands (ev): -7.3763 -7.3763 -3.4307 -3.4176 -3.1864 -3.1864 -2.8009 -2.8009 -2.6017 -2.5843 -2.4283 -2.4283 0.6746 0.6746 3.8241 3.8241 4.0567 4.0659 6.9025 6.9025 10.9244 10.9244 11.1113 11.1119 11.6655 11.6655 k = 0.4432 0.2559 0.1809 ( 1580 PWs) bands (ev): -7.3719 -7.3719 -3.4294 -3.4184 -3.1818 -3.1818 -2.8009 -2.8009 -2.5991 -2.5845 -2.4172 -2.4172 0.6321 0.6321 3.8161 3.8161 4.0494 4.0571 6.9009 6.9009 10.9214 10.9214 11.1062 11.1067 11.7142 11.7142 k = 0.4545 0.2624 0.1856 ( 1586 PWs) bands (ev): -7.3682 -7.3682 -3.4281 -3.4193 -3.1780 -3.1780 -2.8009 -2.8009 -2.5967 -2.5848 -2.4078 -2.4078 0.5968 0.5968 3.8094 3.8094 4.0435 4.0497 6.8995 6.8995 10.9188 10.9188 11.1019 11.1023 11.7547 11.7547 k = 0.4659 0.2690 0.1902 ( 1586 PWs) bands (ev): -7.3654 -7.3654 -3.4269 -3.4202 -3.1750 -3.1750 -2.8009 -2.8009 -2.5944 -2.5855 -2.4002 -2.4002 0.5691 0.5691 3.8042 3.8042 4.0390 4.0437 6.8983 6.8983 10.9166 10.9166 11.0984 11.0987 11.7865 11.7865 k = 0.4773 0.2756 0.1948 ( 1586 PWs) bands (ev): -7.3633 -7.3633 -3.4257 -3.4212 -3.1729 -3.1729 -2.8010 -2.8010 -2.5923 -2.5864 -2.3946 -2.3946 0.5491 0.5491 3.8005 3.8005 4.0361 4.0392 6.8973 6.8973 10.9150 10.9150 11.0959 11.0960 11.8095 11.8095 k = 0.4886 0.2821 0.1995 ( 1574 PWs) bands (ev): -7.3621 -7.3621 -3.4245 -3.4222 -3.1716 -3.1716 -2.8010 -2.8010 -2.5905 -2.5875 -2.3912 -2.3912 0.5371 0.5371 3.7983 3.7983 4.0346 4.0362 6.8968 6.8968 10.9140 10.9140 11.0943 11.0944 11.8233 11.8233 k = 0.5000 0.2887 0.2041 ( 1568 PWs) bands (ev): -7.3617 -7.3617 -3.4233 -3.4233 -3.1712 -3.1712 -2.8010 -2.8010 -2.5889 -2.5889 -2.3900 -2.3900 0.5330 0.5330 3.7975 3.7975 4.0346 4.0346 6.8966 6.8966 10.9137 10.9137 11.0938 11.0938 11.8279 11.8279 k = 0.5000 0.2887 0.2041 ( 1568 PWs) bands (ev): -7.3617 -7.3617 -3.4233 -3.4233 -3.1712 -3.1712 -2.8010 -2.8010 -2.5889 -2.5889 -2.3900 -2.3900 0.5330 0.5330 3.7975 3.7975 4.0346 4.0346 6.8966 6.8966 10.9137 10.9137 11.0938 11.0938 11.8279 11.8279 k = 0.5040 0.2770 0.2107 ( 1575 PWs) bands (ev): -7.3616 -7.3614 -3.4232 -3.4232 -3.1770 -3.1654 -2.8025 -2.7991 -2.5889 -2.5889 -2.3938 -2.3860 0.5322 0.5356 3.7920 3.7956 4.0304 4.0305 6.9024 6.9057 10.9077 10.9151 11.0907 11.0910 11.8273 11.8351 k = 0.5081 0.2654 0.2173 ( 1587 PWs) bands (ev): -7.3610 -7.3608 -3.4228 -3.4227 -3.1827 -3.1597 -2.8037 -2.7970 -2.5891 -2.5891 -2.3972 -2.3817 0.5329 0.5397 3.7787 3.7859 4.0183 4.0185 6.9227 6.9293 10.8951 10.9106 11.0838 11.0856 11.8327 11.8478 k = 0.5121 0.2538 0.2239 ( 1589 PWs) bands (ev): -7.3602 -7.3598 -3.4221 -3.4219 -3.1884 -3.1540 -2.8045 -2.7945 -2.5893 -2.5893 -2.4003 -2.3772 0.5353 0.5456 3.7570 3.7680 3.9995 4.0000 6.9570 6.9668 10.8718 10.8954 11.0797 11.0841 11.8423 11.8640 k = 0.5161 0.2421 0.2305 ( 1586 PWs) bands (ev): -7.3589 -7.3584 -3.4211 -3.4208 -3.1941 -3.1484 -2.8049 -2.7918 -2.5897 -2.5895 -2.4031 -2.3724 0.5392 0.5530 3.7262 3.7410 3.9760 3.9770 7.0041 7.0171 10.8350 10.8651 11.0855 11.0918 11.8539 11.8812 k = 0.5202 0.2305 0.2370 ( 1584 PWs) bands (ev): -7.3573 -7.3567 -3.4199 -3.4194 -3.1997 -3.1429 -2.8049 -2.7889 -2.5902 -2.5898 -2.4056 -2.3675 0.5447 0.5621 3.6855 3.7041 3.9499 3.9513 7.0625 7.0786 10.7862 10.8205 11.1033 11.1101 11.8649 11.8973 k = 0.5242 0.2188 0.2436 ( 1589 PWs) bands (ev): -7.3553 -7.3546 -3.4184 -3.4176 -3.2052 -3.1375 -2.8044 -2.7858 -2.5908 -2.5902 -2.4077 -2.3623 0.5517 0.5727 3.6351 3.6571 3.9229 3.9244 7.1307 7.1499 10.7285 10.7655 11.1315 11.1381 11.8737 11.9106 k = 0.5282 0.2072 0.2502 ( 1595 PWs) bands (ev): -7.3530 -7.3522 -3.4168 -3.4155 -3.2106 -3.1323 -2.8035 -2.7825 -2.5915 -2.5905 -2.4094 -2.3570 0.5601 0.5849 3.5757 3.6008 3.8958 3.8972 7.2070 7.2292 10.6653 10.7042 11.1684 11.1743 11.8789 11.9204 k = 0.5323 0.1956 0.2568 ( 1591 PWs) bands (ev): -7.3504 -7.3494 -3.4150 -3.4131 -3.2159 -3.1272 -2.8022 -2.7791 -2.5923 -2.5909 -2.4107 -2.3515 0.5698 0.5985 3.5085 3.5364 3.8688 3.8699 7.2898 7.3150 10.5991 10.6397 11.2125 11.2179 11.8799 11.9259 k = 0.5363 0.1839 0.2634 ( 1589 PWs) bands (ev): -7.3475 -7.3464 -3.4130 -3.4103 -3.2211 -3.1223 -2.8004 -2.7756 -2.5932 -2.5912 -2.4116 -2.3459 0.5808 0.6135 3.4351 3.4657 3.8418 3.8423 7.3775 7.4055 10.5319 10.5741 11.2630 11.2680 11.8766 11.9274 k = 0.5403 0.1723 0.2700 ( 1585 PWs) bands (ev): -7.3444 -7.3431 -3.4109 -3.4072 -3.2262 -3.1176 -2.7982 -2.7721 -2.5943 -2.5915 -2.4122 -2.3402 0.5929 0.6298 3.3569 3.3901 3.8143 3.8145 7.4682 7.4993 10.4652 10.5092 11.3191 11.3240 11.8693 11.9252 k = 0.5444 0.1606 0.2766 ( 1587 PWs) bands (ev): -7.3409 -7.3396 -3.4087 -3.4038 -3.2311 -3.1130 -2.7956 -2.7685 -2.5954 -2.5917 -2.4123 -2.3343 0.6061 0.6473 3.2754 3.3113 3.7859 3.7867 7.5606 7.5945 10.4002 10.4463 11.3803 11.3853 11.8587 11.9199 k = 0.5484 0.1490 0.2831 ( 1587 PWs) bands (ev): -7.3373 -7.3358 -3.4063 -3.4001 -3.2359 -3.1087 -2.7926 -2.7650 -2.5965 -2.5919 -2.4120 -2.3284 0.6201 0.6658 3.1917 3.2305 3.7568 3.7584 7.6530 7.6897 10.3379 10.3866 11.4458 11.4516 11.8457 11.9125 k = 0.5524 0.1374 0.2897 ( 1587 PWs) bands (ev): -7.3335 -7.3319 -3.4040 -3.3961 -3.2405 -3.1046 -2.7892 -2.7615 -2.5977 -2.5920 -2.4114 -2.3224 0.6348 0.6853 3.1070 3.1488 3.7272 3.7294 7.7439 7.7832 10.2792 10.3310 11.5146 11.5220 11.8321 11.9044 k = 0.5565 0.1257 0.2963 ( 1586 PWs) bands (ev): -7.3295 -7.3278 -3.4015 -3.3918 -3.2450 -3.1006 -2.7855 -2.7581 -2.5990 -2.5919 -2.4103 -2.3164 0.6501 0.7055 3.0222 3.0673 3.6970 3.6997 7.8318 7.8735 10.2247 10.2803 11.5849 11.5961 11.8204 11.8969 k = 0.5605 0.1141 0.3029 ( 1588 PWs) bands (ev): -7.3254 -7.3236 -3.3991 -3.3872 -3.2494 -3.0969 -2.7815 -2.7547 -2.6003 -2.5918 -2.4088 -2.3104 0.6657 0.7262 2.9382 2.9868 3.6664 3.6696 7.9151 7.9590 10.1747 10.2349 11.6519 11.6723 11.8164 11.8923 k = 0.5645 0.1024 0.3095 ( 1588 PWs) bands (ev): -7.3211 -7.3193 -3.3967 -3.3824 -3.2536 -3.0934 -2.7772 -2.7516 -2.6017 -2.5915 -2.4069 -2.3044 0.6815 0.7473 2.8558 2.9081 3.6355 3.6391 7.9926 8.0381 10.1297 10.1953 11.7025 11.7477 11.8342 11.8948 k = 0.5685 0.0908 0.3161 ( 1588 PWs) bands (ev): -7.3169 -7.3149 -3.3943 -3.3773 -3.2576 -3.0902 -2.7728 -2.7485 -2.6031 -2.5912 -2.4047 -2.2984 0.6971 0.7684 2.7758 2.8320 3.6043 3.6083 8.0630 8.1095 10.0895 10.1614 11.7242 11.8125 11.8875 11.9151 k = 0.5726 0.0792 0.3226 ( 1586 PWs) bands (ev): -7.3126 -7.3105 -3.3920 -3.3720 -3.2615 -3.0871 -2.7682 -2.7457 -2.6045 -2.5907 -2.4021 -2.2925 0.7123 0.7892 2.6990 2.7593 3.5731 3.5774 8.1251 8.1722 10.0538 10.1327 11.7318 11.8513 11.9629 11.9700 k = 0.5766 0.0675 0.3292 ( 1587 PWs) bands (ev): -7.3083 -7.3062 -3.3897 -3.3666 -3.2653 -3.0842 -2.7635 -2.7430 -2.6059 -2.5900 -2.3992 -2.2868 0.7269 0.8095 2.6260 2.6907 3.5420 3.5465 8.1784 8.2252 10.0219 10.1082 11.7400 11.8756 12.0472 12.0486 k = 0.5806 0.0559 0.3358 ( 1591 PWs) bands (ev): -7.3040 -7.3019 -3.3876 -3.3610 -3.2689 -3.0816 -2.7587 -2.7406 -2.6073 -2.5893 -2.3961 -2.2812 0.7405 0.8288 2.5575 2.6266 3.5111 3.5157 8.2224 8.2683 9.9928 10.0866 11.7551 11.9022 12.1352 12.1355 k = 0.5847 0.0442 0.3424 ( 1595 PWs) bands (ev): -7.2999 -7.2977 -3.3855 -3.3553 -3.2724 -3.0791 -2.7539 -2.7384 -2.6087 -2.5885 -2.3926 -2.2758 0.7529 0.8468 2.4944 2.5679 3.4807 3.4853 8.2572 8.3015 9.9652 10.0661 11.7804 11.9370 12.2250 12.2255 k = 0.5887 0.0326 0.3490 ( 1595 PWs) bands (ev): -7.2958 -7.2936 -3.3836 -3.3495 -3.2758 -3.0769 -2.7492 -2.7364 -2.6102 -2.5876 -2.3890 -2.2707 0.7638 0.8630 2.4372 2.5151 3.4508 3.4554 8.2832 8.3254 9.9378 10.0448 11.8178 11.9824 12.3152 12.3165 k = 0.5927 0.0210 0.3556 ( 1593 PWs) bands (ev): -7.2920 -7.2897 -3.3818 -3.3437 -3.2790 -3.0750 -2.7446 -2.7346 -2.6117 -2.5866 -2.3853 -2.2660 0.7730 0.8772 2.3867 2.4686 3.4216 3.4262 8.3012 8.3408 9.9091 10.0210 11.8687 12.0395 12.4048 12.4073 k = 0.5968 0.0093 0.3622 ( 1595 PWs) bands (ev): -7.2883 -7.2860 -3.3802 -3.3378 -3.2821 -3.0732 -2.7401 -2.7330 -2.6132 -2.5856 -2.3815 -2.2616 0.7803 0.8889 2.3434 2.4289 3.3933 3.3978 8.3120 8.3489 9.8780 9.9932 11.9335 12.1086 12.4927 12.4970 k = 0.6008-0.0023 0.3687 ( 1591 PWs) bands (ev): -7.2848 -7.2825 -3.3788 -3.3320 -3.2851 -3.0718 -2.7357 -2.7317 -2.6147 -2.5846 -2.3777 -2.2578 0.7856 0.8979 2.3079 2.3963 3.3660 3.3703 8.3167 8.3507 9.8436 9.9604 12.0118 12.1895 12.5777 12.5847 k = 0.6048-0.0140 0.3753 ( 1593 PWs) bands (ev): -7.2817 -7.2793 -3.3775 -3.3263 -3.2879 -3.0706 -2.7315 -2.7305 -2.6163 -2.5836 -2.3741 -2.2546 0.7890 0.9041 2.2804 2.3711 3.3399 3.3439 8.3165 8.3476 9.8054 9.9222 12.1025 12.2812 12.6583 12.6695 k = 0.6089-0.0256 0.3819 ( 1597 PWs) bands (ev): -7.2788 -7.2764 -3.3764 -3.3208 -3.2906 -3.0697 -2.7295 -2.7276 -2.6180 -2.5826 -2.3707 -2.2520 0.7907 0.9076 2.2611 2.3532 3.3151 3.3187 8.3123 8.3405 9.7631 9.8787 12.2040 12.3819 12.7327 12.7506 k = 0.6129-0.0372 0.3885 ( 1598 PWs) bands (ev): -7.2763 -7.2739 -3.3755 -3.3156 -3.2929 -3.0691 -2.7286 -2.7238 -2.6197 -2.5818 -2.3677 -2.2502 0.7908 0.9084 2.2502 2.3427 3.2916 3.2948 8.3052 8.3306 9.7169 9.8301 12.3136 12.4888 12.7971 12.8273 k = 0.6169-0.0489 0.3951 ( 1598 PWs) bands (ev): -7.2742 -7.2718 -3.3747 -3.3111 -3.2947 -3.0689 -2.7279 -2.7203 -2.6215 -2.5811 -2.3651 -2.2492 0.7898 0.9071 2.2472 2.3393 3.2697 3.2724 8.2959 8.3186 9.6671 9.7771 12.4271 12.5969 12.8450 12.8987 k = 0.6210-0.0605 0.4017 ( 1602 PWs) bands (ev): -7.2724 -7.2701 -3.3741 -3.3079 -3.2953 -3.0690 -2.7274 -2.7170 -2.6234 -2.5805 -2.3630 -2.2492 0.7882 0.9041 2.2518 2.3426 3.2495 3.2516 8.2853 8.3053 9.6139 9.7202 12.5357 12.6952 12.8696 12.9642 k = 0.6250-0.0722 0.4082 ( 1608 PWs) bands (ev): -7.2711 -7.2688 -3.3737 -3.3070 -3.2937 -3.0695 -2.7269 -2.7139 -2.6254 -2.5800 -2.3616 -2.2503 0.7865 0.9001 2.2635 2.3523 3.2310 3.2324 8.2738 8.2913 9.5580 9.6602 12.6180 12.7598 12.8881 13.0233 k = 0.6250-0.0722 0.4082 ( 1608 PWs) bands (ev): -7.2711 -7.2688 -3.3737 -3.3070 -3.2937 -3.0695 -2.7269 -2.7139 -2.6254 -2.5800 -2.3616 -2.2503 0.7865 0.9001 2.2635 2.3523 3.2310 3.2324 8.2738 8.2913 9.5580 9.6602 12.6180 12.7598 12.8881 13.0233 k = 0.6181-0.0682 0.4196 ( 1608 PWs) bands (ev): -7.2710 -7.2687 -3.3735 -3.3071 -3.2938 -3.0695 -2.7270 -2.7137 -2.6253 -2.5801 -2.3615 -2.2501 0.7867 0.9003 2.2644 2.3532 3.2267 3.2292 8.2807 8.2985 9.5583 9.6605 12.5887 12.7261 12.8574 13.0022 k = 0.6111-0.0642 0.4309 ( 1600 PWs) bands (ev): -7.2709 -7.2686 -3.3731 -3.3072 -3.2942 -3.0692 -2.7273 -2.7131 -2.6253 -2.5803 -2.3610 -2.2497 0.7874 0.9011 2.2670 2.3560 3.2148 3.2190 8.3010 8.3200 9.5592 9.6613 12.5089 12.6360 12.8258 12.9381 k = 0.6042-0.0601 0.4423 ( 1603 PWs) bands (ev): -7.2706 -7.2683 -3.3723 -3.3074 -3.2948 -3.0688 -2.7277 -2.7122 -2.6252 -2.5806 -2.3602 -2.2490 0.7884 0.9023 2.2713 2.3606 3.1957 3.2019 8.3345 8.3553 9.5608 9.6626 12.3981 12.5203 12.7977 12.8845 k = 0.5972-0.0561 0.4536 ( 1601 PWs) bands (ev): -7.2703 -7.2679 -3.3713 -3.3077 -3.2956 -3.0682 -2.7281 -2.7110 -2.6251 -2.5811 -2.3592 -2.2480 0.7898 0.9039 2.2773 2.3670 3.1700 3.1783 8.3805 8.4040 9.5630 9.6645 12.2727 12.3944 12.7646 12.8367 k = 0.5903-0.0521 0.4649 ( 1604 PWs) bands (ev): -7.2698 -7.2674 -3.3700 -3.3081 -3.2966 -3.0675 -2.7286 -2.7096 -2.6249 -2.5817 -2.3579 -2.2468 0.7915 0.9059 2.2849 2.3752 3.1384 3.1489 8.4379 8.4651 9.5659 9.6668 12.1412 12.2643 12.7250 12.7892 k = 0.5833-0.0481 0.4763 ( 1598 PWs) bands (ev): -7.2693 -7.2669 -3.3684 -3.3085 -3.2978 -3.0666 -2.7292 -2.7080 -2.6247 -2.5823 -2.3563 -2.2453 0.7935 0.9082 2.2941 2.3852 3.1017 3.1144 8.5056 8.5377 9.5696 9.6697 12.0077 12.1331 12.6794 12.7398 k = 0.5764-0.0441 0.4876 ( 1604 PWs) bands (ev): -7.2687 -7.2663 -3.3666 -3.3091 -3.2991 -3.0657 -2.7297 -2.7063 -2.6244 -2.5831 -2.3546 -2.2437 0.7958 0.9108 2.3049 2.3970 3.0607 3.0757 8.5822 8.6205 9.5743 9.6730 11.8741 12.0026 12.6289 12.6879 k = 0.5694-0.0401 0.4990 ( 1601 PWs) bands (ev): -7.2681 -7.2656 -3.3646 -3.3099 -3.3004 -3.0646 -2.7302 -2.7046 -2.6240 -2.5840 -2.3527 -2.2418 0.7981 0.9137 2.3172 2.4104 3.0165 3.0338 8.6659 8.7120 9.5802 9.6769 11.7419 11.8742 12.5748 12.6338 k = 0.5625-0.0361 0.5103 ( 1599 PWs) bands (ev): -7.2674 -7.2649 -3.3623 -3.3108 -3.3018 -3.0636 -2.7306 -2.7029 -2.6235 -2.5849 -2.3507 -2.2398 0.8005 0.9166 2.3308 2.4256 2.9700 2.9896 8.7545 8.8104 9.5877 9.6816 11.6120 11.7491 12.5186 12.5783 k = 0.5556-0.0321 0.5217 ( 1597 PWs) bands (ev): -7.2667 -7.2641 -3.3599 -3.3119 -3.3031 -3.0625 -2.7311 -2.7012 -2.6229 -2.5859 -2.3487 -2.2377 0.8029 0.9196 2.3456 2.4424 2.9223 2.9441 8.8455 8.9137 9.5975 9.6873 11.4855 11.6284 12.4617 12.5224 k = 0.5486-0.0281 0.5330 ( 1599 PWs) bands (ev): -7.2660 -7.2634 -3.3573 -3.3132 -3.3044 -3.0614 -2.7315 -2.6996 -2.6222 -2.5870 -2.3467 -2.2356 0.8051 0.9226 2.3615 2.4608 2.8744 2.8980 8.9357 9.0191 9.6105 9.6946 11.3635 11.5133 12.4054 12.4672 k = 0.5417-0.0241 0.5443 ( 1599 PWs) bands (ev): -7.2653 -7.2627 -3.3547 -3.3147 -3.3055 -3.0604 -2.7318 -2.6982 -2.6215 -2.5880 -2.3448 -2.2335 0.8072 0.9253 2.3781 2.4807 2.8276 2.8525 9.0213 9.1230 9.6279 9.7045 11.2472 11.4053 12.3512 12.4140 k = 0.5347-0.0200 0.5557 ( 1603 PWs) bands (ev): -7.2647 -7.2620 -3.3521 -3.3163 -3.3065 -3.0594 -2.7321 -2.6970 -2.6206 -2.5890 -2.3430 -2.2315 0.8090 0.9279 2.3952 2.5021 2.7828 2.8082 9.0979 9.2206 9.6513 9.7183 11.1385 11.3064 12.3007 12.3640 k = 0.5278-0.0160 0.5670 ( 1603 PWs) bands (ev): -7.2641 -7.2614 -3.3495 -3.3179 -3.3073 -3.0585 -2.7324 -2.6959 -2.6198 -2.5899 -2.3413 -2.2297 0.8104 0.9300 2.4120 2.5248 2.7416 2.7659 9.1614 9.3054 9.6816 9.7374 11.0400 11.2192 12.2554 12.3188 k = 0.5208-0.0120 0.5784 ( 1609 PWs) bands (ev): -7.2636 -7.2609 -3.3472 -3.3194 -3.3081 -3.0578 -2.7325 -2.6951 -2.6190 -2.5907 -2.3399 -2.2281 0.8115 0.9318 2.4277 2.5489 2.7054 2.7266 9.2092 9.3713 9.7174 9.7623 10.9552 11.1464 12.2169 12.2799 k = 0.5139-0.0080 0.5897 ( 1604 PWs) bands (ev): -7.2632 -7.2605 -3.3453 -3.3206 -3.3087 -3.0573 -2.7327 -2.6945 -2.6184 -2.5914 -2.3389 -2.2269 0.8122 0.9330 2.4408 2.5740 2.6758 2.6912 9.2408 9.4148 9.7530 9.7903 10.8888 11.0918 12.1871 12.2493 k = 0.5069-0.0040 0.6010 ( 1604 PWs) bands (ev): -7.2630 -7.2602 -3.3441 -3.3214 -3.3091 -3.0569 -2.7328 -2.6942 -2.6179 -2.5918 -2.3382 -2.2261 0.8126 0.9338 2.4496 2.6000 2.6518 2.6638 9.2580 9.4376 9.7789 9.8147 10.8464 11.0582 12.1678 12.2290 k = 0.5000 0.0000 0.6124 ( 1604 PWs) bands (ev): -7.2629 -7.2601 -3.3436 -3.3216 -3.3093 -3.0568 -2.7328 -2.6941 -2.6177 -2.5919 -2.3379 -2.2258 0.8127 0.9340 2.4526 2.6222 2.6304 2.6543 9.2632 9.4442 9.7882 9.8250 10.8321 11.0471 12.1609 12.2217 k = 0.5000 0.0000 0.6124 ( 1604 PWs) bands (ev): -7.2629 -7.2601 -3.3436 -3.3216 -3.3093 -3.0568 -2.7328 -2.6941 -2.6177 -2.5919 -2.3379 -2.2258 0.8127 0.9340 2.4526 2.6222 2.6304 2.6543 9.2632 9.4442 9.7882 9.8250 10.8321 11.0471 12.1609 12.2217 k = 0.5000 0.0080 0.6010 ( 1604 PWs) bands (ev): -7.2631 -7.2603 -3.3439 -3.3221 -3.3088 -3.0569 -2.7329 -2.6944 -2.6176 -2.5919 -2.3383 -2.2260 0.8128 0.9342 2.4458 2.5909 2.6564 2.6731 9.2587 9.4382 9.7898 9.8281 10.8309 11.0446 12.1689 12.2318 k = 0.5000 0.0160 0.5897 ( 1606 PWs) bands (ev): -7.2636 -7.2609 -3.3445 -3.3234 -3.3075 -3.0572 -2.7331 -2.6953 -2.6173 -2.5920 -2.3394 -2.2268 0.8132 0.9346 2.4293 2.5584 2.6851 2.7134 9.2454 9.4209 9.7946 9.8364 10.8280 11.0376 12.1927 12.2613 k = 0.5000 0.0241 0.5784 ( 1608 PWs) bands (ev): -7.2646 -7.2619 -3.3455 -3.3252 -3.3058 -3.0578 -2.7334 -2.6967 -2.6167 -2.5920 -2.3412 -2.2281 0.8136 0.9352 2.4090 2.5298 2.7227 2.7582 9.2240 9.3936 9.8022 9.8482 10.8246 11.0277 12.2317 12.3080 k = 0.5000 0.0321 0.5670 ( 1602 PWs) bands (ev): -7.2659 -7.2632 -3.3470 -3.3274 -3.3037 -3.0585 -2.7339 -2.6987 -2.6160 -2.5922 -2.3437 -2.2298 0.8140 0.9357 2.3895 2.5057 2.7664 2.8054 9.1951 9.3577 9.8118 9.8613 10.8224 11.0170 12.2849 12.3694 k = 0.5000 0.0401 0.5557 ( 1596 PWs) bands (ev): -7.2676 -7.2649 -3.3487 -3.3299 -3.3014 -3.0594 -2.7345 -2.7011 -2.6151 -2.5923 -2.3467 -2.2321 0.8142 0.9357 2.3731 2.4867 2.8140 2.8544 9.1597 9.3144 9.8226 9.8743 10.8231 11.0078 12.3503 12.4430 k = 0.5000 0.0481 0.5443 ( 1596 PWs) bands (ev): -7.2696 -7.2669 -3.3507 -3.3326 -3.2989 -3.0606 -2.7353 -2.7040 -2.6141 -2.5925 -2.3503 -2.2348 0.8139 0.9349 2.3614 2.4732 2.8643 2.9048 9.1183 9.2648 9.8336 9.8862 10.8283 11.0020 12.4261 12.5263 k = 0.5000 0.0561 0.5330 ( 1596 PWs) bands (ev): -7.2720 -7.2693 -3.3530 -3.3356 -3.2964 -3.0619 -2.7363 -2.7072 -2.6130 -2.5927 -2.3542 -2.2380 0.8128 0.9329 2.3555 2.4656 2.9164 2.9562 9.0713 9.2095 9.8445 9.8967 10.8391 11.0012 12.5101 12.6170 k = 0.5000 0.0642 0.5217 ( 1594 PWs) bands (ev): -7.2746 -7.2720 -3.3555 -3.3387 -3.2937 -3.0634 -2.7376 -2.7106 -2.6119 -2.5929 -2.3586 -2.2416 0.8106 0.9293 2.3561 2.4644 2.9696 3.0084 9.0191 9.1487 9.8552 9.9059 10.8560 11.0066 12.5996 12.7126 k = 0.5000 0.0722 0.5103 ( 1590 PWs) bands (ev): -7.2776 -7.2750 -3.3582 -3.3421 -3.2909 -3.0650 -2.7391 -2.7142 -2.6107 -2.5932 -2.3631 -2.2455 0.8073 0.9238 2.3636 2.4697 3.0236 3.0610 8.9619 9.0830 9.8658 9.9143 10.8789 11.0187 12.6917 12.8100 k = 0.5000 0.0802 0.4990 ( 1590 PWs) bands (ev): -7.2808 -7.2783 -3.3610 -3.3456 -3.2881 -3.0669 -2.7409 -2.7179 -2.6095 -2.5935 -2.3679 -2.2498 0.8025 0.9163 2.3785 2.4818 3.0779 3.1138 8.8998 9.0125 9.8770 9.9228 10.9073 11.0374 12.7811 12.9045 k = 0.5000 0.0882 0.4876 ( 1588 PWs) bands (ev): -7.2843 -7.2818 -3.3640 -3.3494 -3.2851 -3.0688 -2.7431 -2.7217 -2.6084 -2.5938 -2.3726 -2.2545 0.7961 0.9066 2.4008 2.5008 3.1322 3.1665 8.8330 8.9376 9.8893 9.9322 10.9407 11.0623 12.8585 12.9864 k = 0.5000 0.0962 0.4763 ( 1596 PWs) bands (ev): -7.2879 -7.2855 -3.3671 -3.3533 -3.2820 -3.0710 -2.7457 -2.7253 -2.6072 -2.5941 -2.3774 -2.2594 0.7882 0.8946 2.4304 2.5267 3.1861 3.2188 8.7616 8.8584 9.9034 9.9435 10.9780 11.0928 12.9060 13.0351 k = 0.5000 0.1042 0.4649 ( 1594 PWs) bands (ev): -7.2918 -7.2894 -3.3702 -3.3573 -3.2789 -3.0733 -2.7488 -2.7288 -2.6060 -2.5944 -2.3820 -2.2645 0.7787 0.8806 2.4673 2.5593 3.2395 3.2705 8.6859 8.7754 9.9199 9.9573 11.0183 11.1280 12.9003 13.0211 k = 0.5000 0.1123 0.4536 ( 1594 PWs) bands (ev): -7.2958 -7.2935 -3.3734 -3.3615 -3.2756 -3.0757 -2.7523 -2.7322 -2.6049 -2.5947 -2.3864 -2.2699 0.7677 0.8647 2.5111 2.5985 3.2921 3.3214 8.6062 8.6887 9.9393 9.9745 11.0605 11.1667 12.8361 12.9468 k = 0.5000 0.1203 0.4423 ( 1590 PWs) bands (ev): -7.3000 -7.2977 -3.3767 -3.3657 -3.2722 -3.0783 -2.7562 -2.7354 -2.6037 -2.5949 -2.3906 -2.2754 0.7553 0.8472 2.5613 2.6438 3.3436 3.3712 8.5226 8.5988 9.9621 9.9956 11.1036 11.2080 12.7345 12.8425 k = 0.5000 0.1283 0.4309 ( 1588 PWs) bands (ev): -7.3042 -7.3020 -3.3800 -3.3700 -3.2686 -3.0810 -2.7604 -2.7386 -2.6026 -2.5951 -2.3945 -2.2811 0.7418 0.8283 2.6175 2.6951 3.3939 3.4198 8.4355 8.5059 9.9886 10.0210 11.1465 11.2506 12.6171 12.7270 k = 0.5000 0.1363 0.4196 ( 1584 PWs) bands (ev): -7.3085 -7.3064 -3.3833 -3.3743 -3.2650 -3.0839 -2.7647 -2.7417 -2.6016 -2.5952 -2.3981 -2.2869 0.7274 0.8084 2.6791 2.7517 3.4428 3.4671 8.3453 8.4104 10.0191 10.0509 11.1880 11.2930 12.4961 12.6094 k = 0.5000 0.1443 0.4082 ( 1584 PWs) bands (ev): -7.3128 -7.3108 -3.3865 -3.3785 -3.2612 -3.0869 -2.7691 -2.7448 -2.6005 -2.5953 -2.4013 -2.2929 0.7122 0.7878 2.7455 2.8132 3.4901 3.5127 8.2523 8.3125 10.0537 10.0855 11.2266 11.3337 12.3775 12.4949 k = 0.5000 0.1524 0.3969 ( 1584 PWs) bands (ev): -7.3172 -7.3152 -3.3898 -3.3827 -3.2573 -3.0901 -2.7735 -2.7480 -2.5995 -2.5952 -2.4041 -2.2988 0.6966 0.7668 2.8161 2.8790 3.5358 3.5567 8.1570 8.2127 10.0926 10.1248 11.2609 11.3709 12.2652 12.3869 k = 0.5000 0.1604 0.3856 ( 1592 PWs) bands (ev): -7.3214 -7.3196 -3.3930 -3.3869 -3.2532 -3.0935 -2.7778 -2.7513 -2.5985 -2.5951 -2.4065 -2.3048 0.6807 0.7456 2.8902 2.9486 3.5796 3.5989 8.0598 8.1114 10.1358 10.1686 11.2890 11.4021 12.1625 12.2880 k = 0.5000 0.1684 0.3742 ( 1590 PWs) bands (ev): -7.3257 -7.3239 -3.3961 -3.3909 -3.2490 -3.0971 -2.7819 -2.7547 -2.5975 -2.5948 -2.4085 -2.3109 0.6648 0.7246 2.9672 3.0212 3.6215 3.6393 7.9612 8.0089 10.1831 10.2169 11.3090 11.4242 12.0728 12.2006 k = 0.5000 0.1764 0.3629 ( 1588 PWs) bands (ev): -7.3298 -7.3281 -3.3992 -3.3948 -3.2447 -3.1008 -2.7859 -2.7581 -2.5965 -2.5945 -2.4101 -2.3169 0.6492 0.7039 3.0462 3.0961 3.6616 3.6777 7.8618 7.9058 10.2345 10.2694 11.3190 11.4336 11.9995 12.1266 k = 0.5000 0.1844 0.3515 ( 1588 PWs) bands (ev): -7.3337 -7.3322 -3.4021 -3.3985 -3.2402 -3.1048 -2.7895 -2.7616 -2.5956 -2.5941 -2.4112 -2.3229 0.6339 0.6839 3.1266 3.1725 3.6996 3.7142 7.7621 7.8027 10.2897 10.3256 11.3176 11.4269 11.9457 12.0673 k = 0.5000 0.1925 0.3402 ( 1588 PWs) bands (ev): -7.3375 -7.3361 -3.4049 -3.4020 -3.2356 -3.1089 -2.7928 -2.7651 -2.5948 -2.5936 -2.4119 -2.3288 0.6192 0.6646 3.2074 3.2497 3.7358 3.7487 7.6628 7.7001 10.3482 10.3853 11.3046 11.4034 11.9118 12.0226 k = 0.5000 0.2005 0.3289 ( 1588 PWs) bands (ev): -7.3412 -7.3398 -3.4076 -3.4053 -3.2308 -3.1133 -2.7958 -2.7687 -2.5939 -2.5931 -2.4122 -2.3347 0.6053 0.6462 3.2877 3.3265 3.7701 3.7815 7.5648 7.5990 10.4097 10.4477 11.2814 11.3663 11.8941 11.9906 k = 0.5000 0.2085 0.3175 ( 1586 PWs) bands (ev): -7.3445 -7.3433 -3.4101 -3.4083 -3.2259 -3.1178 -2.7984 -2.7723 -2.5931 -2.5926 -2.4121 -2.3405 0.5922 0.6288 3.3663 3.4018 3.8027 3.8126 7.4689 7.5000 10.4735 10.5123 11.2509 11.3211 11.8868 11.9685 k = 0.5000 0.2165 0.3062 ( 1594 PWs) bands (ev): -7.3477 -7.3466 -3.4125 -3.4111 -3.2209 -3.1225 -2.8005 -2.7758 -2.5924 -2.5920 -2.4116 -2.3462 0.5802 0.6127 3.4421 3.4743 3.8339 3.8423 7.3762 7.4042 10.5388 10.5780 11.2161 11.2730 11.8844 11.9526 k = 0.5000 0.2245 0.2948 ( 1592 PWs) bands (ev): -7.3506 -7.3496 -3.4146 -3.4137 -3.2157 -3.1274 -2.8023 -2.7792 -2.5917 -2.5914 -2.4106 -2.3518 0.5694 0.5979 3.5135 3.5426 3.8639 3.8708 7.2877 7.3127 10.6045 10.6438 11.1805 11.2259 11.8827 11.9396 k = 0.5000 0.2325 0.2835 ( 1590 PWs) bands (ev): -7.3531 -7.3523 -3.4166 -3.4159 -3.2104 -3.1325 -2.8036 -2.7826 -2.5911 -2.5909 -2.4093 -2.3572 0.5597 0.5844 3.5792 3.6049 3.8931 3.8986 7.2047 7.2267 10.6692 10.7081 11.1467 11.1826 11.8795 11.9271 k = 0.5000 0.2406 0.2722 ( 1586 PWs) bands (ev): -7.3554 -7.3547 -3.4183 -3.4179 -3.2050 -3.1377 -2.8044 -2.7859 -2.5905 -2.5904 -2.4076 -2.3625 0.5514 0.5723 3.6374 3.6597 3.9217 3.9258 7.1286 7.1476 10.7312 10.7688 11.1172 11.1452 11.8734 11.9135 k = 0.5000 0.2486 0.2608 ( 1586 PWs) bands (ev): -7.3573 -7.3567 -3.4198 -3.4196 -3.1995 -3.1431 -2.8049 -2.7890 -2.5900 -2.5900 -2.4055 -2.3676 0.5446 0.5618 3.6870 3.7056 3.9497 3.9524 7.0608 7.0768 10.7877 10.8229 11.0944 11.1155 11.8645 11.8981 k = 0.5000 0.2566 0.2495 ( 1588 PWs) bands (ev): -7.3589 -7.3584 -3.4211 -3.4209 -3.1940 -3.1486 -2.8049 -2.7919 -2.5896 -2.5896 -2.4031 -2.3726 0.5391 0.5528 3.7270 3.7418 3.9762 3.9778 7.0029 7.0158 10.8359 10.8666 11.0807 11.0952 11.8535 11.8812 k = 0.5000 0.2646 0.2381 ( 1590 PWs) bands (ev): -7.3602 -7.3598 -3.4220 -3.4220 -3.1883 -3.1541 -2.8045 -2.7946 -2.5893 -2.5893 -2.4003 -2.3773 0.5352 0.5455 3.7575 3.7684 3.9997 4.0005 6.9563 6.9661 10.8722 10.8960 11.0777 11.0858 11.8421 11.8638 k = 0.5000 0.2726 0.2268 ( 1588 PWs) bands (ev): -7.3611 -7.3608 -3.4228 -3.4227 -3.1826 -3.1598 -2.8037 -2.7970 -2.5891 -2.5891 -2.3972 -2.3818 0.5329 0.5397 3.7789 3.7861 4.0184 4.0187 6.9224 6.9290 10.8953 10.9107 11.0833 11.0862 11.8326 11.8477 k = 0.5000 0.2807 0.2155 ( 1578 PWs) bands (ev): -7.3616 -7.3614 -3.4232 -3.4232 -3.1769 -3.1655 -2.8025 -2.7992 -2.5889 -2.5889 -2.3938 -2.3860 0.5322 0.5356 3.7921 3.7956 4.0305 4.0305 6.9023 6.9056 10.9078 10.9151 11.0907 11.0911 11.8273 11.8351 k = 0.5000 0.2887 0.2041 ( 1568 PWs) bands (ev): -7.3617 -7.3617 -3.4233 -3.4233 -3.1712 -3.1712 -2.8010 -2.8010 -2.5889 -2.5889 -2.3900 -2.3900 0.5330 0.5330 3.7975 3.7975 4.0346 4.0346 6.8966 6.8966 10.9137 10.9137 11.0938 11.0938 11.8279 11.8279 k = 0.5000 0.2887 0.2041 ( 1568 PWs) bands (ev): -7.3617 -7.3617 -3.4233 -3.4233 -3.1712 -3.1712 -2.8010 -2.8010 -2.5889 -2.5889 -2.3900 -2.3900 0.5330 0.5330 3.7975 3.7975 4.0346 4.0346 6.8966 6.8966 10.9137 10.9137 11.0938 11.0938 11.8279 11.8279 k = 0.4960 0.2863 0.2173 ( 1575 PWs) bands (ev): -7.3616 -7.3614 -3.4232 -3.4232 -3.1770 -3.1654 -2.8025 -2.7991 -2.5889 -2.5889 -2.3938 -2.3860 0.5322 0.5356 3.7920 3.7956 4.0304 4.0305 6.9024 6.9057 10.9077 10.9151 11.0907 11.0910 11.8273 11.8351 k = 0.4919 0.2840 0.2305 ( 1587 PWs) bands (ev): -7.3610 -7.3608 -3.4228 -3.4227 -3.1827 -3.1597 -2.8037 -2.7970 -2.5891 -2.5891 -2.3972 -2.3817 0.5329 0.5397 3.7787 3.7859 4.0183 4.0185 6.9227 6.9293 10.8951 10.9106 11.0838 11.0856 11.8327 11.8478 k = 0.4879 0.2817 0.2436 ( 1589 PWs) bands (ev): -7.3602 -7.3598 -3.4221 -3.4219 -3.1884 -3.1540 -2.8045 -2.7945 -2.5893 -2.5893 -2.4003 -2.3772 0.5353 0.5456 3.7570 3.7680 3.9995 4.0000 6.9570 6.9668 10.8718 10.8954 11.0797 11.0841 11.8423 11.8640 k = 0.4839 0.2794 0.2568 ( 1586 PWs) bands (ev): -7.3589 -7.3584 -3.4211 -3.4208 -3.1941 -3.1484 -2.8049 -2.7918 -2.5897 -2.5895 -2.4031 -2.3724 0.5392 0.5530 3.7262 3.7410 3.9760 3.9770 7.0041 7.0171 10.8350 10.8651 11.0855 11.0918 11.8539 11.8812 k = 0.4798 0.2770 0.2700 ( 1584 PWs) bands (ev): -7.3573 -7.3567 -3.4199 -3.4194 -3.1997 -3.1429 -2.8049 -2.7889 -2.5902 -2.5898 -2.4056 -2.3675 0.5447 0.5621 3.6855 3.7041 3.9499 3.9513 7.0625 7.0786 10.7862 10.8205 11.1033 11.1101 11.8649 11.8973 k = 0.4758 0.2747 0.2831 ( 1589 PWs) bands (ev): -7.3553 -7.3546 -3.4184 -3.4176 -3.2052 -3.1375 -2.8044 -2.7858 -2.5908 -2.5902 -2.4077 -2.3623 0.5517 0.5727 3.6351 3.6571 3.9229 3.9244 7.1307 7.1499 10.7285 10.7655 11.1315 11.1381 11.8737 11.9106 k = 0.4718 0.2724 0.2963 ( 1595 PWs) bands (ev): -7.3530 -7.3522 -3.4168 -3.4155 -3.2106 -3.1323 -2.8035 -2.7825 -2.5915 -2.5905 -2.4094 -2.3570 0.5601 0.5849 3.5757 3.6008 3.8958 3.8972 7.2070 7.2292 10.6653 10.7042 11.1684 11.1743 11.8789 11.9204 k = 0.4677 0.2701 0.3095 ( 1591 PWs) bands (ev): -7.3504 -7.3494 -3.4150 -3.4131 -3.2159 -3.1272 -2.8022 -2.7791 -2.5923 -2.5909 -2.4107 -2.3515 0.5698 0.5985 3.5085 3.5364 3.8688 3.8699 7.2898 7.3150 10.5991 10.6397 11.2125 11.2179 11.8799 11.9259 k = 0.4637 0.2677 0.3226 ( 1589 PWs) bands (ev): -7.3475 -7.3464 -3.4130 -3.4103 -3.2211 -3.1223 -2.8004 -2.7756 -2.5932 -2.5912 -2.4116 -2.3459 0.5808 0.6135 3.4351 3.4657 3.8418 3.8423 7.3775 7.4055 10.5319 10.5741 11.2630 11.2680 11.8766 11.9274 k = 0.4597 0.2654 0.3358 ( 1585 PWs) bands (ev): -7.3444 -7.3431 -3.4109 -3.4072 -3.2262 -3.1176 -2.7982 -2.7721 -2.5943 -2.5915 -2.4122 -2.3402 0.5929 0.6298 3.3569 3.3901 3.8143 3.8145 7.4682 7.4993 10.4652 10.5092 11.3191 11.3240 11.8693 11.9252 k = 0.4556 0.2631 0.3490 ( 1587 PWs) bands (ev): -7.3409 -7.3396 -3.4087 -3.4038 -3.2311 -3.1130 -2.7956 -2.7685 -2.5954 -2.5917 -2.4123 -2.3343 0.6061 0.6473 3.2754 3.3113 3.7859 3.7867 7.5606 7.5945 10.4002 10.4463 11.3803 11.3853 11.8587 11.9199 k = 0.4516 0.2607 0.3622 ( 1587 PWs) bands (ev): -7.3373 -7.3358 -3.4063 -3.4001 -3.2359 -3.1087 -2.7926 -2.7650 -2.5965 -2.5919 -2.4120 -2.3284 0.6201 0.6658 3.1917 3.2305 3.7568 3.7584 7.6530 7.6897 10.3379 10.3866 11.4458 11.4516 11.8457 11.9125 k = 0.4476 0.2584 0.3753 ( 1587 PWs) bands (ev): -7.3335 -7.3319 -3.4040 -3.3961 -3.2405 -3.1046 -2.7892 -2.7615 -2.5977 -2.5920 -2.4114 -2.3224 0.6348 0.6853 3.1070 3.1488 3.7272 3.7294 7.7439 7.7832 10.2792 10.3310 11.5146 11.5220 11.8321 11.9044 k = 0.4435 0.2561 0.3885 ( 1586 PWs) bands (ev): -7.3295 -7.3278 -3.4015 -3.3918 -3.2450 -3.1006 -2.7855 -2.7581 -2.5990 -2.5919 -2.4103 -2.3164 0.6501 0.7055 3.0222 3.0673 3.6970 3.6997 7.8318 7.8735 10.2247 10.2803 11.5849 11.5961 11.8204 11.8969 k = 0.4395 0.2538 0.4017 ( 1588 PWs) bands (ev): -7.3254 -7.3236 -3.3991 -3.3872 -3.2494 -3.0969 -2.7815 -2.7547 -2.6003 -2.5918 -2.4088 -2.3104 0.6657 0.7262 2.9382 2.9868 3.6664 3.6696 7.9151 7.9590 10.1747 10.2349 11.6519 11.6723 11.8164 11.8923 k = 0.4355 0.2514 0.4148 ( 1588 PWs) bands (ev): -7.3211 -7.3193 -3.3967 -3.3824 -3.2536 -3.0934 -2.7772 -2.7516 -2.6017 -2.5915 -2.4069 -2.3044 0.6815 0.7473 2.8558 2.9081 3.6355 3.6391 7.9926 8.0381 10.1297 10.1953 11.7025 11.7477 11.8342 11.8948 k = 0.4315 0.2491 0.4280 ( 1588 PWs) bands (ev): -7.3169 -7.3149 -3.3943 -3.3773 -3.2576 -3.0902 -2.7728 -2.7485 -2.6031 -2.5912 -2.4047 -2.2984 0.6971 0.7684 2.7758 2.8320 3.6043 3.6083 8.0630 8.1095 10.0895 10.1614 11.7242 11.8125 11.8875 11.9151 k = 0.4274 0.2468 0.4412 ( 1586 PWs) bands (ev): -7.3126 -7.3105 -3.3920 -3.3720 -3.2615 -3.0871 -2.7682 -2.7457 -2.6045 -2.5907 -2.4021 -2.2925 0.7123 0.7892 2.6990 2.7593 3.5731 3.5774 8.1251 8.1722 10.0538 10.1327 11.7318 11.8513 11.9629 11.9700 k = 0.4234 0.2444 0.4543 ( 1587 PWs) bands (ev): -7.3083 -7.3062 -3.3897 -3.3666 -3.2653 -3.0842 -2.7635 -2.7430 -2.6059 -2.5900 -2.3992 -2.2868 0.7269 0.8095 2.6260 2.6907 3.5420 3.5465 8.1784 8.2252 10.0219 10.1082 11.7400 11.8756 12.0472 12.0486 k = 0.4194 0.2421 0.4675 ( 1591 PWs) bands (ev): -7.3040 -7.3019 -3.3876 -3.3610 -3.2689 -3.0816 -2.7587 -2.7406 -2.6073 -2.5893 -2.3961 -2.2812 0.7405 0.8288 2.5575 2.6266 3.5111 3.5157 8.2224 8.2683 9.9928 10.0866 11.7551 11.9022 12.1352 12.1355 k = 0.4153 0.2398 0.4807 ( 1595 PWs) bands (ev): -7.2999 -7.2977 -3.3855 -3.3553 -3.2724 -3.0791 -2.7539 -2.7384 -2.6087 -2.5885 -2.3926 -2.2758 0.7529 0.8468 2.4944 2.5679 3.4807 3.4853 8.2572 8.3015 9.9652 10.0661 11.7804 11.9370 12.2250 12.2255 k = 0.4113 0.2375 0.4938 ( 1595 PWs) bands (ev): -7.2958 -7.2936 -3.3836 -3.3495 -3.2758 -3.0769 -2.7492 -2.7364 -2.6102 -2.5876 -2.3890 -2.2707 0.7638 0.8630 2.4372 2.5151 3.4508 3.4554 8.2832 8.3254 9.9378 10.0448 11.8178 11.9824 12.3152 12.3165 k = 0.4073 0.2351 0.5070 ( 1593 PWs) bands (ev): -7.2920 -7.2897 -3.3818 -3.3437 -3.2790 -3.0750 -2.7446 -2.7346 -2.6117 -2.5866 -2.3853 -2.2660 0.7730 0.8772 2.3867 2.4686 3.4216 3.4262 8.3012 8.3408 9.9091 10.0210 11.8687 12.0395 12.4048 12.4073 k = 0.4032 0.2328 0.5202 ( 1595 PWs) bands (ev): -7.2883 -7.2860 -3.3802 -3.3378 -3.2821 -3.0732 -2.7401 -2.7330 -2.6132 -2.5856 -2.3815 -2.2616 0.7803 0.8889 2.3434 2.4289 3.3933 3.3978 8.3120 8.3489 9.8780 9.9932 11.9335 12.1086 12.4927 12.4970 k = 0.3992 0.2305 0.5334 ( 1591 PWs) bands (ev): -7.2848 -7.2825 -3.3788 -3.3320 -3.2851 -3.0718 -2.7357 -2.7317 -2.6147 -2.5846 -2.3777 -2.2578 0.7856 0.8979 2.3079 2.3963 3.3660 3.3703 8.3167 8.3507 9.8436 9.9604 12.0118 12.1895 12.5777 12.5847 k = 0.3952 0.2281 0.5465 ( 1593 PWs) bands (ev): -7.2817 -7.2793 -3.3775 -3.3263 -3.2879 -3.0706 -2.7315 -2.7305 -2.6163 -2.5836 -2.3741 -2.2546 0.7890 0.9041 2.2804 2.3711 3.3399 3.3439 8.3165 8.3476 9.8054 9.9222 12.1025 12.2812 12.6583 12.6695 k = 0.3911 0.2258 0.5597 ( 1597 PWs) bands (ev): -7.2788 -7.2764 -3.3764 -3.3208 -3.2906 -3.0697 -2.7295 -2.7276 -2.6180 -2.5826 -2.3707 -2.2520 0.7907 0.9076 2.2611 2.3532 3.3151 3.3187 8.3123 8.3405 9.7631 9.8787 12.2040 12.3819 12.7327 12.7506 k = 0.3871 0.2235 0.5729 ( 1598 PWs) bands (ev): -7.2763 -7.2739 -3.3755 -3.3156 -3.2929 -3.0691 -2.7286 -2.7238 -2.6197 -2.5818 -2.3677 -2.2502 0.7908 0.9084 2.2502 2.3427 3.2916 3.2948 8.3052 8.3306 9.7169 9.8301 12.3136 12.4888 12.7971 12.8273 k = 0.3831 0.2212 0.5860 ( 1598 PWs) bands (ev): -7.2742 -7.2718 -3.3747 -3.3111 -3.2947 -3.0689 -2.7279 -2.7203 -2.6215 -2.5811 -2.3651 -2.2492 0.7898 0.9071 2.2472 2.3393 3.2697 3.2724 8.2959 8.3186 9.6671 9.7771 12.4271 12.5969 12.8450 12.8987 k = 0.3790 0.2188 0.5992 ( 1602 PWs) bands (ev): -7.2724 -7.2701 -3.3741 -3.3079 -3.2953 -3.0690 -2.7274 -2.7170 -2.6234 -2.5805 -2.3630 -2.2492 0.7882 0.9041 2.2518 2.3426 3.2495 3.2516 8.2853 8.3053 9.6139 9.7202 12.5357 12.6952 12.8696 12.9642 k = 0.3750 0.2165 0.6124 ( 1608 PWs) bands (ev): -7.2711 -7.2688 -3.3737 -3.3070 -3.2937 -3.0695 -2.7269 -2.7139 -2.6254 -2.5800 -2.3616 -2.2503 0.7865 0.9001 2.2635 2.3523 3.2310 3.2324 8.2738 8.2913 9.5580 9.6602 12.6180 12.7598 12.8881 13.0233 k = 0.6250-0.0722 0.4082 ( 1608 PWs) bands (ev): -7.2711 -7.2688 -3.3737 -3.3070 -3.2937 -3.0695 -2.7269 -2.7139 -2.6254 -2.5800 -2.3616 -2.2503 0.7865 0.9001 2.2635 2.3523 3.2310 3.2324 8.2738 8.2913 9.5580 9.6602 12.6180 12.7598 12.8881 13.0233 k = 0.6181-0.0842 0.4082 ( 1600 PWs) bands (ev): -7.2693 -7.2671 -3.3731 -3.3085 -3.2882 -3.0711 -2.7262 -2.7088 -2.6290 -2.5795 -2.3601 -2.2535 0.7840 0.8927 2.2921 2.3766 3.2013 3.2016 8.2534 8.2666 9.4563 9.5514 12.7072 12.8124 12.9488 13.1202 k = 0.6111-0.0962 0.4082 ( 1600 PWs) bands (ev): -7.2678 -7.2657 -3.3724 -3.3109 -3.2817 -3.0731 -2.7255 -2.7036 -2.6328 -2.5792 -2.3592 -2.2576 0.7817 0.8849 2.3256 2.4056 3.1721 3.1731 8.2322 8.2411 9.3492 9.4373 12.7769 12.8488 13.0293 13.2185 k = 0.6042-0.1083 0.4082 ( 1604 PWs) bands (ev): -7.2666 -7.2645 -3.3718 -3.3137 -3.2748 -3.0755 -2.7248 -2.6984 -2.6366 -2.5790 -2.3588 -2.2625 0.7795 0.8768 2.3633 2.4387 3.1441 3.1463 8.2104 8.2151 9.2384 9.3201 12.8326 12.8799 13.1282 13.3185 k = 0.5972-0.1203 0.4082 ( 1604 PWs) bands (ev): -7.2655 -7.2635 -3.3711 -3.3167 -3.2676 -3.0784 -2.7240 -2.6932 -2.6405 -2.5789 -2.3587 -2.2680 0.7773 0.8683 2.4047 2.4754 3.1175 3.1212 8.1882 8.1886 9.1257 9.2016 12.8828 12.9124 13.2375 13.4194 k = 0.5903-0.1323 0.4082 ( 1604 PWs) bands (ev): -7.2646 -7.2627 -3.3704 -3.3197 -3.2602 -3.0817 -2.7232 -2.6882 -2.6443 -2.5791 -2.3588 -2.2740 0.7752 0.8597 2.4490 2.5150 3.0925 3.0977 8.1615 8.1654 9.0131 9.0839 12.9326 12.9486 13.3511 13.5206 k = 0.5833-0.1443 0.4082 ( 1604 PWs) bands (ev): -7.2638 -7.2620 -3.3697 -3.3228 -3.2526 -3.0855 -2.7224 -2.6835 -2.6477 -2.5795 -2.3591 -2.2804 0.7731 0.8509 2.4952 2.5568 3.0693 3.0761 8.1339 8.1420 8.9026 8.9690 12.9836 12.9888 13.4656 13.6214 k = 0.5764-0.1564 0.4082 ( 1600 PWs) bands (ev): -7.2632 -7.2615 -3.3689 -3.3259 -3.2449 -3.0897 -2.7214 -2.6795 -2.6503 -2.5801 -2.3595 -2.2871 0.7711 0.8422 2.5424 2.6000 3.0478 3.0564 8.1056 8.1178 8.7961 8.8588 13.0324 13.0359 13.5791 13.7213 k = 0.5694-0.1684 0.4082 ( 1604 PWs) bands (ev): -7.2627 -7.2612 -3.3680 -3.3290 -3.2371 -3.0942 -2.7204 -2.6770 -2.6514 -2.5810 -2.3599 -2.2939 0.7692 0.8335 2.5897 2.6435 3.0283 3.0388 8.0762 8.0922 8.6958 8.7552 13.0784 13.0888 13.6901 13.8194 k = 0.5625-0.1804 0.4082 ( 1604 PWs) bands (ev): -7.2623 -7.2609 -3.3671 -3.3320 -3.2293 -3.0992 -2.7193 -2.6765 -2.6505 -2.5822 -2.3601 -2.3007 0.7676 0.8251 2.6360 2.6864 3.0109 3.0234 8.0456 8.0650 8.6036 8.6599 13.1258 13.1412 13.7973 13.9148 k = 0.5556-0.1925 0.4082 ( 1604 PWs) bands (ev): -7.2620 -7.2607 -3.3661 -3.3349 -3.2213 -3.1045 -2.7180 -2.6779 -2.6476 -2.5837 -2.3603 -2.3075 0.7661 0.8170 2.6801 2.7275 2.9960 3.0106 8.0138 8.0355 8.5216 8.5745 13.1732 13.1922 13.8996 14.0065 k = 0.5486-0.2045 0.4082 ( 1598 PWs) bands (ev): -7.2618 -7.2606 -3.3650 -3.3378 -3.2133 -3.1102 -2.7167 -2.6805 -2.6434 -2.5855 -2.3602 -2.3140 0.7651 0.8094 2.7209 2.7654 2.9838 3.0004 7.9809 8.0037 8.4513 8.5001 13.2194 13.2404 13.9959 14.0931 k = 0.5417-0.2165 0.4082 ( 1600 PWs) bands (ev): -7.2616 -7.2606 -3.3639 -3.3406 -3.2053 -3.1162 -2.7152 -2.6836 -2.6385 -2.5877 -2.3599 -2.3203 0.7644 0.8022 2.7572 2.7987 2.9750 2.9933 7.9475 7.9698 8.3937 8.4374 13.2632 13.2846 14.0850 14.1728 k = 0.5347-0.2285 0.4082 ( 1602 PWs) bands (ev): -7.2614 -7.2606 -3.3626 -3.3432 -3.1972 -3.1225 -2.7135 -2.6870 -2.6334 -2.5903 -2.3592 -2.3263 0.7642 0.7955 2.7880 2.8257 2.9704 2.9893 7.9150 7.9353 8.3487 8.3861 13.3033 13.3238 14.1658 14.2439 k = 0.5278-0.2406 0.4082 ( 1596 PWs) bands (ev): -7.2613 -7.2606 -3.3612 -3.3457 -3.1892 -3.1291 -2.7117 -2.6903 -2.6282 -2.5932 -2.3581 -2.3319 0.7645 0.7894 2.8125 2.8449 2.9707 2.9882 7.8851 7.9023 8.3153 8.3457 13.3386 13.3569 14.2369 14.3041 k = 0.5208-0.2526 0.4082 ( 1592 PWs) bands (ev): -7.2611 -7.2606 -3.3597 -3.3481 -3.1812 -3.1359 -2.7097 -2.6936 -2.6230 -2.5965 -2.3566 -2.3369 0.7653 0.7840 2.8309 2.8561 2.9751 2.9894 7.8598 7.8730 8.2921 8.3150 13.3681 13.3830 14.2969 14.3511 k = 0.5139-0.2646 0.4082 ( 1588 PWs) bands (ev): -7.2610 -7.2607 -3.3581 -3.3504 -3.1733 -3.1430 -2.7075 -2.6968 -2.6180 -2.6002 -2.3546 -2.3415 0.7668 0.7792 2.8438 2.8607 2.9816 2.9913 7.8408 7.8498 8.2777 8.2929 13.3908 13.4012 14.3445 14.3830 k = 0.5069-0.2766 0.4082 ( 1588 PWs) bands (ev): -7.2609 -7.2608 -3.3564 -3.3525 -3.1655 -3.1504 -2.7051 -2.6997 -2.6131 -2.6042 -2.3521 -2.3456 0.7689 0.7751 2.8525 2.8609 2.9877 2.9925 7.8297 7.8342 8.2710 8.2786 13.4058 13.4113 14.3781 14.3982 k = 0.5000-0.2887 0.4082 ( 1588 PWs) bands (ev): -7.2609 -7.2609 -3.3545 -3.3545 -3.1579 -3.1579 -2.7025 -2.7025 -2.6085 -2.6085 -2.3491 -2.3491 0.7717 0.7717 2.8580 2.8580 2.9914 2.9914 7.8274 7.8274 8.2713 8.2713 13.4128 13.4128 14.3964 14.3964 Writing output data file CdSe.save init_run : 3.85s CPU 13.43s WALL ( 1 calls) electrons : 134.12s CPU 138.21s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.31s CPU 1.52s WALL ( 1 calls) Called by electrons: c_bands : 134.11s CPU 137.90s WALL ( 1 calls) v_of_rho : 0.13s CPU 0.99s WALL ( 1 calls) v_h : 0.00s CPU 0.01s WALL ( 1 calls) v_xc : 0.12s CPU 0.58s WALL ( 1 calls) newd : 0.31s CPU 0.59s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.14s WALL ( 337 calls) cegterg : 120.60s CPU 121.64s WALL ( 502 calls) Called by sum_band: Called by *egterg: h_psi : 62.69s CPU 66.66s WALL ( 8383 calls) s_psi : 3.14s CPU 3.70s WALL ( 8383 calls) g_psi : 0.08s CPU 0.15s WALL ( 7544 calls) cdiaghg : 38.51s CPU 37.30s WALL ( 7881 calls) cegterg:over : 10.40s CPU 8.72s WALL ( 7544 calls) cegterg:upda : 0.51s CPU 1.54s WALL ( 7544 calls) cegterg:last : 0.61s CPU 1.15s WALL ( 1593 calls) Called by h_psi: h_psi:vloc : 55.13s CPU 58.88s WALL ( 8383 calls) h_psi:vnl : 7.53s CPU 7.52s WALL ( 8383 calls) add_vuspsi : 1.09s CPU 2.58s WALL ( 8383 calls) General routines calbec : 6.43s CPU 4.81s WALL ( 8383 calls) fft : 0.37s CPU 1.32s WALL ( 19 calls) ffts : 0.01s CPU 0.01s WALL ( 4 calls) fftw : 49.79s CPU 51.99s WALL ( 524048 calls) interpolate : 0.01s CPU 0.03s WALL ( 4 calls) davcio : 0.03s CPU 1.27s WALL ( 674 calls) Parallel routines fft_scatter : 33.39s CPU 35.67s WALL ( 524071 calls) PWSCF : 2m41.20s CPU 3m39.69s WALL This run was terminated on: 2:49:23 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=