Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:13:46 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./MnSbPt.save/ file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 42 12 1700 1074 165 Max 58 43 13 1704 1091 168 Sum 2053 1519 433 61239 38949 5961 bravais-lattice index = 14 lattice parameter (alat) = 8.2860 a.u. unit-cell volume = 402.2738 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 433.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.286012 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 Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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. # 3 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Sb 5.00 121.76000 Sb( 1.00) Pt 10.00 195.08400 Pt( 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 and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 339 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 2) = ( 0.0098039 -0.0056603 0.0080049), wk = 0.0029499 k( 3) = ( 0.0196078 -0.0113206 0.0160097), wk = 0.0029499 k( 4) = ( 0.0294118 -0.0169809 0.0240146), wk = 0.0029499 k( 5) = ( 0.0392157 -0.0226412 0.0320195), wk = 0.0029499 k( 6) = ( 0.0490196 -0.0283015 0.0400243), wk = 0.0029499 k( 7) = ( 0.0588235 -0.0339618 0.0480292), wk = 0.0029499 k( 8) = ( 0.0686275 -0.0396221 0.0560341), wk = 0.0029499 k( 9) = ( 0.0784314 -0.0452824 0.0640389), wk = 0.0029499 k( 10) = ( 0.0882353 -0.0509427 0.0720438), wk = 0.0029499 k( 11) = ( 0.0980392 -0.0566030 0.0800487), wk = 0.0029499 k( 12) = ( 0.1078431 -0.0622633 0.0880536), wk = 0.0029499 k( 13) = ( 0.1176471 -0.0679236 0.0960584), wk = 0.0029499 k( 14) = ( 0.1274510 -0.0735839 0.1040633), wk = 0.0029499 k( 15) = ( 0.1372549 -0.0792442 0.1120682), wk = 0.0029499 k( 16) = ( 0.1470588 -0.0849044 0.1200730), wk = 0.0029499 k( 17) = ( 0.1568627 -0.0905648 0.1280779), wk = 0.0029499 k( 18) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0029499 k( 19) = ( 0.1764706 -0.1018853 0.1440876), wk = 0.0029499 k( 20) = ( 0.1862745 -0.1075456 0.1520925), wk = 0.0029499 k( 21) = ( 0.1960784 -0.1132059 0.1600974), wk = 0.0029499 k( 22) = ( 0.2058823 -0.1188662 0.1681022), wk = 0.0029499 k( 23) = ( 0.2156863 -0.1245265 0.1761071), wk = 0.0029499 k( 24) = ( 0.2254902 -0.1301868 0.1841120), wk = 0.0029499 k( 25) = ( 0.2352941 -0.1358471 0.1921168), wk = 0.0029499 k( 26) = ( 0.2450980 -0.1415074 0.2001217), wk = 0.0029499 k( 27) = ( 0.2549020 -0.1471677 0.2081266), wk = 0.0029499 k( 28) = ( 0.2647059 -0.1528280 0.2161314), wk = 0.0029499 k( 29) = ( 0.2745098 -0.1584883 0.2241363), wk = 0.0029499 k( 30) = ( 0.2843137 -0.1641486 0.2321412), wk = 0.0029499 k( 31) = ( 0.2941177 -0.1698089 0.2401461), wk = 0.0029499 k( 32) = ( 0.3039216 -0.1754692 0.2481509), wk = 0.0029499 k( 33) = ( 0.3137255 -0.1811295 0.2561558), wk = 0.0029499 k( 34) = ( 0.3235294 -0.1867898 0.2641607), wk = 0.0029499 k( 35) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0029499 k( 36) = ( 0.3431373 -0.1981104 0.2801704), wk = 0.0029499 k( 37) = ( 0.3529412 -0.2037707 0.2881753), wk = 0.0029499 k( 38) = ( 0.3627451 -0.2094310 0.2961801), wk = 0.0029499 k( 39) = ( 0.3725490 -0.2150913 0.3041850), wk = 0.0029499 k( 40) = ( 0.3823529 -0.2207516 0.3121899), wk = 0.0029499 k( 41) = ( 0.3921569 -0.2264119 0.3201947), wk = 0.0029499 k( 42) = ( 0.4019608 -0.2320722 0.3281996), wk = 0.0029499 k( 43) = ( 0.4117647 -0.2377325 0.3362045), wk = 0.0029499 k( 44) = ( 0.4215686 -0.2433928 0.3442093), wk = 0.0029499 k( 45) = ( 0.4313726 -0.2490531 0.3522142), wk = 0.0029499 k( 46) = ( 0.4411765 -0.2547134 0.3602191), wk = 0.0029499 k( 47) = ( 0.4509804 -0.2603736 0.3682239), wk = 0.0029499 k( 48) = ( 0.4607843 -0.2660339 0.3762288), wk = 0.0029499 k( 49) = ( 0.4705882 -0.2716942 0.3842337), wk = 0.0029499 k( 50) = ( 0.4803922 -0.2773545 0.3922386), wk = 0.0029499 k( 51) = ( 0.4901961 -0.2830148 0.4002434), wk = 0.0029499 k( 52) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029499 k( 53) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029499 k( 54) = ( 0.5000000 -0.2775723 0.4160992), wk = 0.0029499 k( 55) = ( 0.5000000 -0.2664694 0.4239501), wk = 0.0029499 k( 56) = ( 0.5000000 -0.2553665 0.4318011), wk = 0.0029499 k( 57) = ( 0.5000000 -0.2442636 0.4396520), wk = 0.0029499 k( 58) = ( 0.5000000 -0.2331607 0.4475029), wk = 0.0029499 k( 59) = ( 0.5000000 -0.2220578 0.4553539), wk = 0.0029499 k( 60) = ( 0.5000000 -0.2109549 0.4632048), wk = 0.0029499 k( 61) = ( 0.5000000 -0.1998520 0.4710557), wk = 0.0029499 k( 62) = ( 0.5000000 -0.1887491 0.4789066), wk = 0.0029499 k( 63) = ( 0.5000000 -0.1776462 0.4867576), wk = 0.0029499 k( 64) = ( 0.5000000 -0.1665433 0.4946085), wk = 0.0029499 k( 65) = ( 0.5000000 -0.1554405 0.5024594), wk = 0.0029499 k( 66) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0029499 k( 67) = ( 0.5000000 -0.1332347 0.5181613), wk = 0.0029499 k( 68) = ( 0.5000000 -0.1221318 0.5260122), wk = 0.0029499 k( 69) = ( 0.5000000 -0.1110289 0.5338631), wk = 0.0029499 k( 70) = ( 0.5000000 -0.0999260 0.5417141), wk = 0.0029499 k( 71) = ( 0.5000000 -0.0888231 0.5495650), wk = 0.0029499 k( 72) = ( 0.5000000 -0.0777202 0.5574159), wk = 0.0029499 k( 73) = ( 0.5000000 -0.0666173 0.5652669), wk = 0.0029499 k( 74) = ( 0.5000000 -0.0555144 0.5731178), wk = 0.0029499 k( 75) = ( 0.5000000 -0.0444116 0.5809687), wk = 0.0029499 k( 76) = ( 0.5000000 -0.0333087 0.5888197), wk = 0.0029499 k( 77) = ( 0.5000000 -0.0222058 0.5966706), wk = 0.0029499 k( 78) = ( 0.5000000 -0.0111029 0.6045215), wk = 0.0029499 k( 79) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029499 k( 80) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029499 k( 81) = ( 0.4930556 0.0120281 0.6123724), wk = 0.0029499 k( 82) = ( 0.4861111 0.0240563 0.6123724), wk = 0.0029499 k( 83) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0029499 k( 84) = ( 0.4722222 0.0481125 0.6123724), wk = 0.0029499 k( 85) = ( 0.4652778 0.0601406 0.6123724), wk = 0.0029499 k( 86) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0029499 k( 87) = ( 0.4513889 0.0841969 0.6123724), wk = 0.0029499 k( 88) = ( 0.4444444 0.0962251 0.6123724), wk = 0.0029499 k( 89) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0029499 k( 90) = ( 0.4305556 0.1202813 0.6123724), wk = 0.0029499 k( 91) = ( 0.4236111 0.1323094 0.6123724), wk = 0.0029499 k( 92) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0029499 k( 93) = ( 0.4097222 0.1563657 0.6123724), wk = 0.0029499 k( 94) = ( 0.4027778 0.1683938 0.6123724), wk = 0.0029499 k( 95) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0029499 k( 96) = ( 0.3888889 0.1924501 0.6123724), wk = 0.0029499 k( 97) = ( 0.3819444 0.2044782 0.6123724), wk = 0.0029499 k( 98) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029499 k( 99) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029499 k( 100) = ( 0.3680556 0.2124970 0.6010322), wk = 0.0029499 k( 101) = ( 0.3611111 0.2084876 0.5896920), wk = 0.0029499 k( 102) = ( 0.3541667 0.2044782 0.5783517), wk = 0.0029499 k( 103) = ( 0.3472222 0.2004688 0.5670115), wk = 0.0029499 k( 104) = ( 0.3402778 0.1964595 0.5556713), wk = 0.0029499 k( 105) = ( 0.3333333 0.1924501 0.5443311), wk = 0.0029499 k( 106) = ( 0.3263889 0.1884407 0.5329908), wk = 0.0029499 k( 107) = ( 0.3194444 0.1844313 0.5216506), wk = 0.0029499 k( 108) = ( 0.3125000 0.1804220 0.5103104), wk = 0.0029499 k( 109) = ( 0.3055556 0.1764126 0.4989701), wk = 0.0029499 k( 110) = ( 0.2986111 0.1724032 0.4876299), wk = 0.0029499 k( 111) = ( 0.2916667 0.1683938 0.4762897), wk = 0.0029499 k( 112) = ( 0.2847222 0.1643845 0.4649494), wk = 0.0029499 k( 113) = ( 0.2777778 0.1603751 0.4536092), wk = 0.0029499 k( 114) = ( 0.2708333 0.1563657 0.4422690), wk = 0.0029499 k( 115) = ( 0.2638889 0.1523563 0.4309288), wk = 0.0029499 k( 116) = ( 0.2569444 0.1483469 0.4195885), wk = 0.0029499 k( 117) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0029499 k( 118) = ( 0.2430556 0.1403282 0.3969081), wk = 0.0029499 k( 119) = ( 0.2361111 0.1363188 0.3855678), wk = 0.0029499 k( 120) = ( 0.2291667 0.1323094 0.3742276), wk = 0.0029499 k( 121) = ( 0.2222222 0.1283001 0.3628874), wk = 0.0029499 k( 122) = ( 0.2152778 0.1242907 0.3515471), wk = 0.0029499 k( 123) = ( 0.2083333 0.1202813 0.3402069), wk = 0.0029499 k( 124) = ( 0.2013889 0.1162719 0.3288667), wk = 0.0029499 k( 125) = ( 0.1944444 0.1122625 0.3175265), wk = 0.0029499 k( 126) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0029499 k( 127) = ( 0.1805556 0.1042438 0.2948460), wk = 0.0029499 k( 128) = ( 0.1736111 0.1002344 0.2835058), wk = 0.0029499 k( 129) = ( 0.1666667 0.0962250 0.2721655), wk = 0.0029499 k( 130) = ( 0.1597222 0.0922157 0.2608253), wk = 0.0029499 k( 131) = ( 0.1527778 0.0882063 0.2494851), wk = 0.0029499 k( 132) = ( 0.1458333 0.0841969 0.2381448), wk = 0.0029499 k( 133) = ( 0.1388889 0.0801875 0.2268046), wk = 0.0029499 k( 134) = ( 0.1319444 0.0761782 0.2154644), wk = 0.0029499 k( 135) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0029499 k( 136) = ( 0.1180556 0.0681594 0.1927839), wk = 0.0029499 k( 137) = ( 0.1111111 0.0641500 0.1814437), wk = 0.0029499 k( 138) = ( 0.1041667 0.0601407 0.1701034), wk = 0.0029499 k( 139) = ( 0.0972222 0.0561313 0.1587632), wk = 0.0029499 k( 140) = ( 0.0902778 0.0521219 0.1474230), wk = 0.0029499 k( 141) = ( 0.0833333 0.0481125 0.1360828), wk = 0.0029499 k( 142) = ( 0.0763889 0.0441031 0.1247425), wk = 0.0029499 k( 143) = ( 0.0694444 0.0400938 0.1134023), wk = 0.0029499 k( 144) = ( 0.0625000 0.0360844 0.1020621), wk = 0.0029499 k( 145) = ( 0.0555556 0.0320750 0.0907218), wk = 0.0029499 k( 146) = ( 0.0486111 0.0280656 0.0793816), wk = 0.0029499 k( 147) = ( 0.0416667 0.0240563 0.0680414), wk = 0.0029499 k( 148) = ( 0.0347222 0.0200469 0.0567011), wk = 0.0029499 k( 149) = ( 0.0277778 0.0160375 0.0453609), wk = 0.0029499 k( 150) = ( 0.0208333 0.0120281 0.0340207), wk = 0.0029499 k( 151) = ( 0.0138889 0.0080188 0.0226805), wk = 0.0029499 k( 152) = ( 0.0069444 0.0040094 0.0113402), wk = 0.0029499 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 155) = ( 0.0113636 0.0065608 0.0046392), wk = 0.0029499 k( 156) = ( 0.0227273 0.0131216 0.0092784), wk = 0.0029499 k( 157) = ( 0.0340909 0.0196824 0.0139176), wk = 0.0029499 k( 158) = ( 0.0454546 0.0262432 0.0185567), wk = 0.0029499 k( 159) = ( 0.0568182 0.0328040 0.0231959), wk = 0.0029499 k( 160) = ( 0.0681818 0.0393648 0.0278351), wk = 0.0029499 k( 161) = ( 0.0795455 0.0459256 0.0324743), wk = 0.0029499 k( 162) = ( 0.0909091 0.0524864 0.0371135), wk = 0.0029499 k( 163) = ( 0.1022727 0.0590472 0.0417527), wk = 0.0029499 k( 164) = ( 0.1136364 0.0656080 0.0463918), wk = 0.0029499 k( 165) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0029499 k( 166) = ( 0.1363636 0.0787296 0.0556702), wk = 0.0029499 k( 167) = ( 0.1477273 0.0852904 0.0603094), wk = 0.0029499 k( 168) = ( 0.1590909 0.0918512 0.0649486), wk = 0.0029499 k( 169) = ( 0.1704546 0.0984120 0.0695878), wk = 0.0029499 k( 170) = ( 0.1818182 0.1049728 0.0742270), wk = 0.0029499 k( 171) = ( 0.1931818 0.1115336 0.0788661), wk = 0.0029499 k( 172) = ( 0.2045454 0.1180944 0.0835053), wk = 0.0029499 k( 173) = ( 0.2159091 0.1246552 0.0881445), wk = 0.0029499 k( 174) = ( 0.2272727 0.1312160 0.0927837), wk = 0.0029499 k( 175) = ( 0.2386364 0.1377768 0.0974229), wk = 0.0029499 k( 176) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0029499 k( 177) = ( 0.2613636 0.1508984 0.1067013), wk = 0.0029499 k( 178) = ( 0.2727273 0.1574592 0.1113404), wk = 0.0029499 k( 179) = ( 0.2840909 0.1640200 0.1159796), wk = 0.0029499 k( 180) = ( 0.2954545 0.1705808 0.1206188), wk = 0.0029499 k( 181) = ( 0.3068182 0.1771416 0.1252580), wk = 0.0029499 k( 182) = ( 0.3181818 0.1837024 0.1298972), wk = 0.0029499 k( 183) = ( 0.3295455 0.1902632 0.1345364), wk = 0.0029499 k( 184) = ( 0.3409091 0.1968240 0.1391756), wk = 0.0029499 k( 185) = ( 0.3522727 0.2033848 0.1438147), wk = 0.0029499 k( 186) = ( 0.3636364 0.2099456 0.1484539), wk = 0.0029499 k( 187) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0029499 k( 188) = ( 0.3863636 0.2230672 0.1577323), wk = 0.0029499 k( 189) = ( 0.3977273 0.2296279 0.1623715), wk = 0.0029499 k( 190) = ( 0.4090909 0.2361887 0.1670107), wk = 0.0029499 k( 191) = ( 0.4204545 0.2427495 0.1716499), wk = 0.0029499 k( 192) = ( 0.4318182 0.2493103 0.1762890), wk = 0.0029499 k( 193) = ( 0.4431818 0.2558711 0.1809282), wk = 0.0029499 k( 194) = ( 0.4545455 0.2624319 0.1855674), wk = 0.0029499 k( 195) = ( 0.4659091 0.2689927 0.1902066), wk = 0.0029499 k( 196) = ( 0.4772727 0.2755535 0.1948458), wk = 0.0029499 k( 197) = ( 0.4886364 0.2821143 0.1994850), wk = 0.0029499 k( 198) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029499 k( 199) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029499 k( 200) = ( 0.5039062 0.2773988 0.2105030), wk = 0.0029499 k( 201) = ( 0.5078125 0.2661224 0.2168819), wk = 0.0029499 k( 202) = ( 0.5117188 0.2548460 0.2232608), wk = 0.0029499 k( 203) = ( 0.5156250 0.2435696 0.2296397), wk = 0.0029499 k( 204) = ( 0.5195312 0.2322933 0.2360185), wk = 0.0029499 k( 205) = ( 0.5234375 0.2210169 0.2423974), wk = 0.0029499 k( 206) = ( 0.5273438 0.2097405 0.2487763), wk = 0.0029499 k( 207) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0029499 k( 208) = ( 0.5351562 0.1871878 0.2615341), wk = 0.0029499 k( 209) = ( 0.5390625 0.1759114 0.2679129), wk = 0.0029499 k( 210) = ( 0.5429688 0.1646350 0.2742918), wk = 0.0029499 k( 211) = ( 0.5468750 0.1533587 0.2806707), wk = 0.0029499 k( 212) = ( 0.5507812 0.1420823 0.2870496), wk = 0.0029499 k( 213) = ( 0.5546875 0.1308059 0.2934285), wk = 0.0029499 k( 214) = ( 0.5585938 0.1195295 0.2998073), wk = 0.0029499 k( 215) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0029499 k( 216) = ( 0.5664062 0.0969768 0.3125651), wk = 0.0029499 k( 217) = ( 0.5703125 0.0857004 0.3189440), wk = 0.0029499 k( 218) = ( 0.5742188 0.0744241 0.3253229), wk = 0.0029499 k( 219) = ( 0.5781250 0.0631477 0.3317017), wk = 0.0029499 k( 220) = ( 0.5820312 0.0518713 0.3380806), wk = 0.0029499 k( 221) = ( 0.5859375 0.0405949 0.3444595), wk = 0.0029499 k( 222) = ( 0.5898438 0.0293186 0.3508384), wk = 0.0029499 k( 223) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0029499 k( 224) = ( 0.5976562 0.0067658 0.3635961), wk = 0.0029499 k( 225) = ( 0.6015625 -0.0045105 0.3699750), wk = 0.0029499 k( 226) = ( 0.6054688 -0.0157869 0.3763539), wk = 0.0029499 k( 227) = ( 0.6093750 -0.0270633 0.3827328), wk = 0.0029499 k( 228) = ( 0.6132812 -0.0383397 0.3891117), wk = 0.0029499 k( 229) = ( 0.6171875 -0.0496160 0.3954905), wk = 0.0029499 k( 230) = ( 0.6210938 -0.0608924 0.4018694), wk = 0.0029499 k( 231) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029499 k( 232) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029499 k( 233) = ( 0.6180556 -0.0681594 0.4195885), wk = 0.0029499 k( 234) = ( 0.6111111 -0.0641500 0.4309288), wk = 0.0029499 k( 235) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0029499 k( 236) = ( 0.5972222 -0.0561313 0.4536092), wk = 0.0029499 k( 237) = ( 0.5902778 -0.0521219 0.4649494), wk = 0.0029499 k( 238) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0029499 k( 239) = ( 0.5763889 -0.0441031 0.4876299), wk = 0.0029499 k( 240) = ( 0.5694444 -0.0400938 0.4989701), wk = 0.0029499 k( 241) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0029499 k( 242) = ( 0.5555556 -0.0320750 0.5216506), wk = 0.0029499 k( 243) = ( 0.5486111 -0.0280656 0.5329908), wk = 0.0029499 k( 244) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0029499 k( 245) = ( 0.5347222 -0.0200469 0.5556713), wk = 0.0029499 k( 246) = ( 0.5277778 -0.0160375 0.5670115), wk = 0.0029499 k( 247) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0029499 k( 248) = ( 0.5138889 -0.0080188 0.5896920), wk = 0.0029499 k( 249) = ( 0.5069444 -0.0040094 0.6010322), wk = 0.0029499 k( 250) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029499 k( 251) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029499 k( 252) = ( 0.5000000 0.0080187 0.6010322), wk = 0.0029499 k( 253) = ( 0.5000000 0.0160375 0.5896920), wk = 0.0029499 k( 254) = ( 0.5000000 0.0240563 0.5783518), wk = 0.0029499 k( 255) = ( 0.5000000 0.0320750 0.5670115), wk = 0.0029499 k( 256) = ( 0.5000000 0.0400938 0.5556713), wk = 0.0029499 k( 257) = ( 0.5000000 0.0481125 0.5443310), wk = 0.0029499 k( 258) = ( 0.5000000 0.0561313 0.5329908), wk = 0.0029499 k( 259) = ( 0.5000000 0.0641500 0.5216506), wk = 0.0029499 k( 260) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0029499 k( 261) = ( 0.5000000 0.0801875 0.4989701), wk = 0.0029499 k( 262) = ( 0.5000000 0.0882063 0.4876299), wk = 0.0029499 k( 263) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0029499 k( 264) = ( 0.5000000 0.1042438 0.4649494), wk = 0.0029499 k( 265) = ( 0.5000000 0.1122625 0.4536092), wk = 0.0029499 k( 266) = ( 0.5000000 0.1202813 0.4422690), wk = 0.0029499 k( 267) = ( 0.5000000 0.1283001 0.4309288), wk = 0.0029499 k( 268) = ( 0.5000000 0.1363188 0.4195885), wk = 0.0029499 k( 269) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0029499 k( 270) = ( 0.5000000 0.1523563 0.3969081), wk = 0.0029499 k( 271) = ( 0.5000000 0.1603751 0.3855678), wk = 0.0029499 k( 272) = ( 0.5000000 0.1683938 0.3742276), wk = 0.0029499 k( 273) = ( 0.5000000 0.1764126 0.3628874), wk = 0.0029499 k( 274) = ( 0.5000000 0.1844313 0.3515471), wk = 0.0029499 k( 275) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0029499 k( 276) = ( 0.5000000 0.2004688 0.3288667), wk = 0.0029499 k( 277) = ( 0.5000000 0.2084876 0.3175264), wk = 0.0029499 k( 278) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0029499 k( 279) = ( 0.5000000 0.2245251 0.2948460), wk = 0.0029499 k( 280) = ( 0.5000000 0.2325439 0.2835058), wk = 0.0029499 k( 281) = ( 0.5000000 0.2405626 0.2721655), wk = 0.0029499 k( 282) = ( 0.5000000 0.2485814 0.2608253), wk = 0.0029499 k( 283) = ( 0.5000000 0.2566001 0.2494851), wk = 0.0029499 k( 284) = ( 0.5000000 0.2646189 0.2381448), wk = 0.0029499 k( 285) = ( 0.5000000 0.2726376 0.2268046), wk = 0.0029499 k( 286) = ( 0.5000000 0.2806564 0.2154644), wk = 0.0029499 k( 287) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029499 k( 288) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029499 k( 289) = ( 0.4960938 0.2864199 0.2168819), wk = 0.0029499 k( 290) = ( 0.4921875 0.2841646 0.2296397), wk = 0.0029499 k( 291) = ( 0.4882812 0.2819093 0.2423974), wk = 0.0029499 k( 292) = ( 0.4843750 0.2796540 0.2551552), wk = 0.0029499 k( 293) = ( 0.4804688 0.2773988 0.2679129), wk = 0.0029499 k( 294) = ( 0.4765625 0.2751435 0.2806707), wk = 0.0029499 k( 295) = ( 0.4726562 0.2728882 0.2934285), wk = 0.0029499 k( 296) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0029499 k( 297) = ( 0.4648438 0.2683777 0.3189440), wk = 0.0029499 k( 298) = ( 0.4609375 0.2661224 0.3317017), wk = 0.0029499 k( 299) = ( 0.4570312 0.2638671 0.3444595), wk = 0.0029499 k( 300) = ( 0.4531250 0.2616118 0.3572173), wk = 0.0029499 k( 301) = ( 0.4492188 0.2593566 0.3699750), wk = 0.0029499 k( 302) = ( 0.4453125 0.2571013 0.3827328), wk = 0.0029499 k( 303) = ( 0.4414062 0.2548460 0.3954905), wk = 0.0029499 k( 304) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0029499 k( 305) = ( 0.4335938 0.2503355 0.4210060), wk = 0.0029499 k( 306) = ( 0.4296875 0.2480802 0.4337638), wk = 0.0029499 k( 307) = ( 0.4257812 0.2458249 0.4465216), wk = 0.0029499 k( 308) = ( 0.4218750 0.2435696 0.4592793), wk = 0.0029499 k( 309) = ( 0.4179688 0.2413144 0.4720371), wk = 0.0029499 k( 310) = ( 0.4140625 0.2390591 0.4847948), wk = 0.0029499 k( 311) = ( 0.4101562 0.2368038 0.4975526), wk = 0.0029499 k( 312) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0029499 k( 313) = ( 0.4023438 0.2322933 0.5230681), wk = 0.0029499 k( 314) = ( 0.3984375 0.2300380 0.5358259), wk = 0.0029499 k( 315) = ( 0.3945312 0.2277827 0.5485836), wk = 0.0029499 k( 316) = ( 0.3906250 0.2255274 0.5613414), wk = 0.0029499 k( 317) = ( 0.3867188 0.2232722 0.5740992), wk = 0.0029499 k( 318) = ( 0.3828125 0.2210169 0.5868569), wk = 0.0029499 k( 319) = ( 0.3789062 0.2187616 0.5996147), wk = 0.0029499 k( 320) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029499 k( 321) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029499 k( 322) = ( 0.6180556 -0.0841969 0.4082483), wk = 0.0029499 k( 323) = ( 0.6111111 -0.0962250 0.4082483), wk = 0.0029499 k( 324) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0029499 k( 325) = ( 0.5972222 -0.1202813 0.4082483), wk = 0.0029499 k( 326) = ( 0.5902778 -0.1323094 0.4082483), wk = 0.0029499 k( 327) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0029499 k( 328) = ( 0.5763889 -0.1563657 0.4082483), wk = 0.0029499 k( 329) = ( 0.5694444 -0.1683938 0.4082483), wk = 0.0029499 k( 330) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0029499 k( 331) = ( 0.5555556 -0.1924501 0.4082483), wk = 0.0029499 k( 332) = ( 0.5486111 -0.2044782 0.4082483), wk = 0.0029499 k( 333) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0029499 k( 334) = ( 0.5347222 -0.2285345 0.4082483), wk = 0.0029499 k( 335) = ( 0.5277778 -0.2405626 0.4082483), wk = 0.0029499 k( 336) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0029499 k( 337) = ( 0.5138889 -0.2646189 0.4082483), wk = 0.0029499 k( 338) = ( 0.5069444 -0.2766470 0.4082483), wk = 0.0029499 k( 339) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029499 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 2) = ( 0.0098039 -0.0000000 0.0098039), wk = 0.0029499 k( 3) = ( 0.0196078 -0.0000000 0.0196078), wk = 0.0029499 k( 4) = ( 0.0294118 -0.0000000 0.0294118), wk = 0.0029499 k( 5) = ( 0.0392157 -0.0000000 0.0392157), wk = 0.0029499 k( 6) = ( 0.0490196 -0.0000000 0.0490196), wk = 0.0029499 k( 7) = ( 0.0588235 -0.0000000 0.0588235), wk = 0.0029499 k( 8) = ( 0.0686275 0.0000000 0.0686275), wk = 0.0029499 k( 9) = ( 0.0784314 -0.0000000 0.0784314), wk = 0.0029499 k( 10) = ( 0.0882353 0.0000000 0.0882353), wk = 0.0029499 k( 11) = ( 0.0980392 -0.0000000 0.0980392), wk = 0.0029499 k( 12) = ( 0.1078431 -0.0000000 0.1078431), wk = 0.0029499 k( 13) = ( 0.1176471 -0.0000000 0.1176471), wk = 0.0029499 k( 14) = ( 0.1274510 0.0000000 0.1274510), wk = 0.0029499 k( 15) = ( 0.1372549 0.0000000 0.1372549), wk = 0.0029499 k( 16) = ( 0.1470588 0.0000000 0.1470588), wk = 0.0029499 k( 17) = ( 0.1568627 -0.0000000 0.1568628), wk = 0.0029499 k( 18) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0029499 k( 19) = ( 0.1764706 0.0000000 0.1764706), wk = 0.0029499 k( 20) = ( 0.1862745 -0.0000000 0.1862745), wk = 0.0029499 k( 21) = ( 0.1960784 -0.0000000 0.1960784), wk = 0.0029499 k( 22) = ( 0.2058823 -0.0000000 0.2058824), wk = 0.0029499 k( 23) = ( 0.2156863 -0.0000000 0.2156863), wk = 0.0029499 k( 24) = ( 0.2254902 -0.0000000 0.2254902), wk = 0.0029499 k( 25) = ( 0.2352941 -0.0000000 0.2352941), wk = 0.0029499 k( 26) = ( 0.2450980 -0.0000000 0.2450980), wk = 0.0029499 k( 27) = ( 0.2549020 0.0000000 0.2549020), wk = 0.0029499 k( 28) = ( 0.2647059 0.0000000 0.2647059), wk = 0.0029499 k( 29) = ( 0.2745098 0.0000000 0.2745098), wk = 0.0029499 k( 30) = ( 0.2843137 0.0000000 0.2843137), wk = 0.0029499 k( 31) = ( 0.2941177 0.0000000 0.2941177), wk = 0.0029499 k( 32) = ( 0.3039216 0.0000000 0.3039216), wk = 0.0029499 k( 33) = ( 0.3137255 0.0000000 0.3137255), wk = 0.0029499 k( 34) = ( 0.3235294 -0.0000000 0.3235294), wk = 0.0029499 k( 35) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0029499 k( 36) = ( 0.3431373 -0.0000000 0.3431373), wk = 0.0029499 k( 37) = ( 0.3529412 0.0000000 0.3529412), wk = 0.0029499 k( 38) = ( 0.3627451 -0.0000000 0.3627451), wk = 0.0029499 k( 39) = ( 0.3725490 -0.0000000 0.3725490), wk = 0.0029499 k( 40) = ( 0.3823529 -0.0000000 0.3823529), wk = 0.0029499 k( 41) = ( 0.3921569 -0.0000000 0.3921569), wk = 0.0029499 k( 42) = ( 0.4019608 -0.0000000 0.4019608), wk = 0.0029499 k( 43) = ( 0.4117647 -0.0000000 0.4117647), wk = 0.0029499 k( 44) = ( 0.4215686 -0.0000000 0.4215686), wk = 0.0029499 k( 45) = ( 0.4313726 -0.0000000 0.4313726), wk = 0.0029499 k( 46) = ( 0.4411765 -0.0000000 0.4411765), wk = 0.0029499 k( 47) = ( 0.4509804 -0.0000000 0.4509804), wk = 0.0029499 k( 48) = ( 0.4607843 -0.0000000 0.4607843), wk = 0.0029499 k( 49) = ( 0.4705882 -0.0000000 0.4705882), wk = 0.0029499 k( 50) = ( 0.4803922 -0.0000000 0.4803922), wk = 0.0029499 k( 51) = ( 0.4901961 -0.0000000 0.4901961), wk = 0.0029499 k( 52) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029499 k( 53) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029499 k( 54) = ( 0.5000000 0.0096154 0.5096154), wk = 0.0029499 k( 55) = ( 0.5000000 0.0192308 0.5192308), wk = 0.0029499 k( 56) = ( 0.5000000 0.0288461 0.5288462), wk = 0.0029499 k( 57) = ( 0.5000000 0.0384615 0.5384615), wk = 0.0029499 k( 58) = ( 0.5000000 0.0480769 0.5480769), wk = 0.0029499 k( 59) = ( 0.5000000 0.0576923 0.5576923), wk = 0.0029499 k( 60) = ( 0.5000000 0.0673077 0.5673077), wk = 0.0029499 k( 61) = ( 0.5000000 0.0769231 0.5769231), wk = 0.0029499 k( 62) = ( 0.5000000 0.0865385 0.5865385), wk = 0.0029499 k( 63) = ( 0.5000000 0.0961538 0.5961538), wk = 0.0029499 k( 64) = ( 0.5000000 0.1057692 0.6057692), wk = 0.0029499 k( 65) = ( 0.5000000 0.1153846 0.6153846), wk = 0.0029499 k( 66) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0029499 k( 67) = ( 0.5000000 0.1346154 0.6346154), wk = 0.0029499 k( 68) = ( 0.5000000 0.1442308 0.6442308), wk = 0.0029499 k( 69) = ( 0.5000000 0.1538461 0.6538462), wk = 0.0029499 k( 70) = ( 0.5000000 0.1634615 0.6634615), wk = 0.0029499 k( 71) = ( 0.5000000 0.1730769 0.6730769), wk = 0.0029499 k( 72) = ( 0.5000000 0.1826923 0.6826923), wk = 0.0029499 k( 73) = ( 0.5000000 0.1923077 0.6923077), wk = 0.0029499 k( 74) = ( 0.5000000 0.2019231 0.7019231), wk = 0.0029499 k( 75) = ( 0.5000000 0.2115385 0.7115385), wk = 0.0029499 k( 76) = ( 0.5000000 0.2211539 0.7211539), wk = 0.0029499 k( 77) = ( 0.5000000 0.2307692 0.7307692), wk = 0.0029499 k( 78) = ( 0.5000000 0.2403846 0.7403846), wk = 0.0029499 k( 79) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029499 k( 80) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029499 k( 81) = ( 0.4930556 0.2569444 0.7500000), wk = 0.0029499 k( 82) = ( 0.4861111 0.2638889 0.7500000), wk = 0.0029499 k( 83) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0029499 k( 84) = ( 0.4722222 0.2777778 0.7500000), wk = 0.0029499 k( 85) = ( 0.4652778 0.2847222 0.7500000), wk = 0.0029499 k( 86) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0029499 k( 87) = ( 0.4513889 0.2986111 0.7500000), wk = 0.0029499 k( 88) = ( 0.4444444 0.3055556 0.7500000), wk = 0.0029499 k( 89) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0029499 k( 90) = ( 0.4305556 0.3194444 0.7500000), wk = 0.0029499 k( 91) = ( 0.4236111 0.3263889 0.7500000), wk = 0.0029499 k( 92) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0029499 k( 93) = ( 0.4097222 0.3402778 0.7500000), wk = 0.0029499 k( 94) = ( 0.4027778 0.3472222 0.7500000), wk = 0.0029499 k( 95) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0029499 k( 96) = ( 0.3888889 0.3611111 0.7500000), wk = 0.0029499 k( 97) = ( 0.3819444 0.3680556 0.7500000), wk = 0.0029499 k( 98) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029499 k( 99) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029499 k( 100) = ( 0.3680556 0.3680556 0.7361111), wk = 0.0029499 k( 101) = ( 0.3611111 0.3611111 0.7222222), wk = 0.0029499 k( 102) = ( 0.3541667 0.3541667 0.7083333), wk = 0.0029499 k( 103) = ( 0.3472222 0.3472222 0.6944444), wk = 0.0029499 k( 104) = ( 0.3402778 0.3402778 0.6805556), wk = 0.0029499 k( 105) = ( 0.3333333 0.3333333 0.6666667), wk = 0.0029499 k( 106) = ( 0.3263889 0.3263889 0.6527778), wk = 0.0029499 k( 107) = ( 0.3194444 0.3194444 0.6388889), wk = 0.0029499 k( 108) = ( 0.3125000 0.3125000 0.6250000), wk = 0.0029499 k( 109) = ( 0.3055556 0.3055556 0.6111111), wk = 0.0029499 k( 110) = ( 0.2986111 0.2986111 0.5972222), wk = 0.0029499 k( 111) = ( 0.2916667 0.2916667 0.5833333), wk = 0.0029499 k( 112) = ( 0.2847222 0.2847222 0.5694444), wk = 0.0029499 k( 113) = ( 0.2777778 0.2777778 0.5555556), wk = 0.0029499 k( 114) = ( 0.2708333 0.2708333 0.5416667), wk = 0.0029499 k( 115) = ( 0.2638889 0.2638889 0.5277778), wk = 0.0029499 k( 116) = ( 0.2569444 0.2569444 0.5138889), wk = 0.0029499 k( 117) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0029499 k( 118) = ( 0.2430556 0.2430556 0.4861111), wk = 0.0029499 k( 119) = ( 0.2361111 0.2361111 0.4722222), wk = 0.0029499 k( 120) = ( 0.2291667 0.2291667 0.4583333), wk = 0.0029499 k( 121) = ( 0.2222222 0.2222222 0.4444444), wk = 0.0029499 k( 122) = ( 0.2152778 0.2152778 0.4305556), wk = 0.0029499 k( 123) = ( 0.2083333 0.2083333 0.4166667), wk = 0.0029499 k( 124) = ( 0.2013889 0.2013889 0.4027778), wk = 0.0029499 k( 125) = ( 0.1944444 0.1944444 0.3888889), wk = 0.0029499 k( 126) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0029499 k( 127) = ( 0.1805556 0.1805556 0.3611111), wk = 0.0029499 k( 128) = ( 0.1736111 0.1736111 0.3472222), wk = 0.0029499 k( 129) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0029499 k( 130) = ( 0.1597222 0.1597222 0.3194444), wk = 0.0029499 k( 131) = ( 0.1527778 0.1527778 0.3055556), wk = 0.0029499 k( 132) = ( 0.1458333 0.1458333 0.2916667), wk = 0.0029499 k( 133) = ( 0.1388889 0.1388889 0.2777778), wk = 0.0029499 k( 134) = ( 0.1319444 0.1319444 0.2638889), wk = 0.0029499 k( 135) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0029499 k( 136) = ( 0.1180556 0.1180556 0.2361111), wk = 0.0029499 k( 137) = ( 0.1111111 0.1111111 0.2222222), wk = 0.0029499 k( 138) = ( 0.1041667 0.1041667 0.2083333), wk = 0.0029499 k( 139) = ( 0.0972222 0.0972222 0.1944444), wk = 0.0029499 k( 140) = ( 0.0902778 0.0902778 0.1805556), wk = 0.0029499 k( 141) = ( 0.0833333 0.0833333 0.1666667), wk = 0.0029499 k( 142) = ( 0.0763889 0.0763889 0.1527778), wk = 0.0029499 k( 143) = ( 0.0694444 0.0694444 0.1388889), wk = 0.0029499 k( 144) = ( 0.0625000 0.0625000 0.1250000), wk = 0.0029499 k( 145) = ( 0.0555556 0.0555556 0.1111111), wk = 0.0029499 k( 146) = ( 0.0486111 0.0486111 0.0972222), wk = 0.0029499 k( 147) = ( 0.0416667 0.0416667 0.0833333), wk = 0.0029499 k( 148) = ( 0.0347222 0.0347222 0.0694444), wk = 0.0029499 k( 149) = ( 0.0277778 0.0277778 0.0555556), wk = 0.0029499 k( 150) = ( 0.0208333 0.0208333 0.0416667), wk = 0.0029499 k( 151) = ( 0.0138889 0.0138889 0.0277778), wk = 0.0029499 k( 152) = ( 0.0069444 0.0069444 0.0138889), wk = 0.0029499 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 155) = ( 0.0113636 0.0113636 0.0113636), wk = 0.0029499 k( 156) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0029499 k( 157) = ( 0.0340909 0.0340909 0.0340909), wk = 0.0029499 k( 158) = ( 0.0454546 0.0454546 0.0454546), wk = 0.0029499 k( 159) = ( 0.0568182 0.0568182 0.0568182), wk = 0.0029499 k( 160) = ( 0.0681818 0.0681818 0.0681818), wk = 0.0029499 k( 161) = ( 0.0795455 0.0795455 0.0795455), wk = 0.0029499 k( 162) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0029499 k( 163) = ( 0.1022727 0.1022727 0.1022727), wk = 0.0029499 k( 164) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0029499 k( 165) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0029499 k( 166) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0029499 k( 167) = ( 0.1477273 0.1477273 0.1477273), wk = 0.0029499 k( 168) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0029499 k( 169) = ( 0.1704546 0.1704546 0.1704546), wk = 0.0029499 k( 170) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0029499 k( 171) = ( 0.1931818 0.1931818 0.1931818), wk = 0.0029499 k( 172) = ( 0.2045454 0.2045455 0.2045455), wk = 0.0029499 k( 173) = ( 0.2159091 0.2159091 0.2159091), wk = 0.0029499 k( 174) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0029499 k( 175) = ( 0.2386364 0.2386364 0.2386364), wk = 0.0029499 k( 176) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029499 k( 177) = ( 0.2613636 0.2613636 0.2613636), wk = 0.0029499 k( 178) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0029499 k( 179) = ( 0.2840909 0.2840909 0.2840909), wk = 0.0029499 k( 180) = ( 0.2954545 0.2954546 0.2954546), wk = 0.0029499 k( 181) = ( 0.3068182 0.3068182 0.3068182), wk = 0.0029499 k( 182) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0029499 k( 183) = ( 0.3295455 0.3295455 0.3295455), wk = 0.0029499 k( 184) = ( 0.3409091 0.3409091 0.3409091), wk = 0.0029499 k( 185) = ( 0.3522727 0.3522727 0.3522727), wk = 0.0029499 k( 186) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0029499 k( 187) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0029499 k( 188) = ( 0.3863636 0.3863636 0.3863636), wk = 0.0029499 k( 189) = ( 0.3977273 0.3977273 0.3977273), wk = 0.0029499 k( 190) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0029499 k( 191) = ( 0.4204545 0.4204545 0.4204545), wk = 0.0029499 k( 192) = ( 0.4318182 0.4318182 0.4318182), wk = 0.0029499 k( 193) = ( 0.4431818 0.4431818 0.4431818), wk = 0.0029499 k( 194) = ( 0.4545455 0.4545455 0.4545455), wk = 0.0029499 k( 195) = ( 0.4659091 0.4659091 0.4659091), wk = 0.0029499 k( 196) = ( 0.4772727 0.4772727 0.4772727), wk = 0.0029499 k( 197) = ( 0.4886364 0.4886364 0.4886364), wk = 0.0029499 k( 198) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029499 k( 199) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029499 k( 200) = ( 0.5039062 0.4921875 0.5039063), wk = 0.0029499 k( 201) = ( 0.5078125 0.4843750 0.5078125), wk = 0.0029499 k( 202) = ( 0.5117188 0.4765625 0.5117188), wk = 0.0029499 k( 203) = ( 0.5156250 0.4687500 0.5156250), wk = 0.0029499 k( 204) = ( 0.5195312 0.4609375 0.5195313), wk = 0.0029499 k( 205) = ( 0.5234375 0.4531250 0.5234375), wk = 0.0029499 k( 206) = ( 0.5273438 0.4453125 0.5273438), wk = 0.0029499 k( 207) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0029499 k( 208) = ( 0.5351562 0.4296875 0.5351563), wk = 0.0029499 k( 209) = ( 0.5390625 0.4218750 0.5390625), wk = 0.0029499 k( 210) = ( 0.5429688 0.4140625 0.5429688), wk = 0.0029499 k( 211) = ( 0.5468750 0.4062500 0.5468750), wk = 0.0029499 k( 212) = ( 0.5507812 0.3984375 0.5507813), wk = 0.0029499 k( 213) = ( 0.5546875 0.3906250 0.5546875), wk = 0.0029499 k( 214) = ( 0.5585938 0.3828125 0.5585938), wk = 0.0029499 k( 215) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0029499 k( 216) = ( 0.5664062 0.3671875 0.5664063), wk = 0.0029499 k( 217) = ( 0.5703125 0.3593750 0.5703125), wk = 0.0029499 k( 218) = ( 0.5742188 0.3515625 0.5742188), wk = 0.0029499 k( 219) = ( 0.5781250 0.3437500 0.5781250), wk = 0.0029499 k( 220) = ( 0.5820312 0.3359375 0.5820313), wk = 0.0029499 k( 221) = ( 0.5859375 0.3281250 0.5859375), wk = 0.0029499 k( 222) = ( 0.5898438 0.3203125 0.5898438), wk = 0.0029499 k( 223) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0029499 k( 224) = ( 0.5976562 0.3046875 0.5976563), wk = 0.0029499 k( 225) = ( 0.6015625 0.2968750 0.6015625), wk = 0.0029499 k( 226) = ( 0.6054688 0.2890625 0.6054688), wk = 0.0029499 k( 227) = ( 0.6093750 0.2812500 0.6093750), wk = 0.0029499 k( 228) = ( 0.6132812 0.2734375 0.6132813), wk = 0.0029499 k( 229) = ( 0.6171875 0.2656250 0.6171875), wk = 0.0029499 k( 230) = ( 0.6210938 0.2578125 0.6210938), wk = 0.0029499 k( 231) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029499 k( 232) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029499 k( 233) = ( 0.6180556 0.2500000 0.6319444), wk = 0.0029499 k( 234) = ( 0.6111111 0.2500000 0.6388889), wk = 0.0029499 k( 235) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0029499 k( 236) = ( 0.5972222 0.2500000 0.6527778), wk = 0.0029499 k( 237) = ( 0.5902778 0.2500000 0.6597222), wk = 0.0029499 k( 238) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0029499 k( 239) = ( 0.5763889 0.2500000 0.6736111), wk = 0.0029499 k( 240) = ( 0.5694444 0.2500000 0.6805556), wk = 0.0029499 k( 241) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0029499 k( 242) = ( 0.5555556 0.2500000 0.6944444), wk = 0.0029499 k( 243) = ( 0.5486111 0.2500000 0.7013889), wk = 0.0029499 k( 244) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0029499 k( 245) = ( 0.5347222 0.2500000 0.7152778), wk = 0.0029499 k( 246) = ( 0.5277778 0.2500000 0.7222222), wk = 0.0029499 k( 247) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0029499 k( 248) = ( 0.5138889 0.2500000 0.7361111), wk = 0.0029499 k( 249) = ( 0.5069444 0.2500000 0.7430556), wk = 0.0029499 k( 250) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029499 k( 251) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029499 k( 252) = ( 0.5000000 0.2569444 0.7430556), wk = 0.0029499 k( 253) = ( 0.5000000 0.2638889 0.7361111), wk = 0.0029499 k( 254) = ( 0.5000000 0.2708333 0.7291667), wk = 0.0029499 k( 255) = ( 0.5000000 0.2777778 0.7222222), wk = 0.0029499 k( 256) = ( 0.5000000 0.2847222 0.7152778), wk = 0.0029499 k( 257) = ( 0.5000000 0.2916667 0.7083333), wk = 0.0029499 k( 258) = ( 0.5000000 0.2986111 0.7013889), wk = 0.0029499 k( 259) = ( 0.5000000 0.3055556 0.6944444), wk = 0.0029499 k( 260) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0029499 k( 261) = ( 0.5000000 0.3194444 0.6805556), wk = 0.0029499 k( 262) = ( 0.5000000 0.3263889 0.6736111), wk = 0.0029499 k( 263) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0029499 k( 264) = ( 0.5000000 0.3402778 0.6597222), wk = 0.0029499 k( 265) = ( 0.5000000 0.3472222 0.6527778), wk = 0.0029499 k( 266) = ( 0.5000000 0.3541667 0.6458333), wk = 0.0029499 k( 267) = ( 0.5000000 0.3611111 0.6388889), wk = 0.0029499 k( 268) = ( 0.5000000 0.3680556 0.6319444), wk = 0.0029499 k( 269) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0029499 k( 270) = ( 0.5000000 0.3819444 0.6180556), wk = 0.0029499 k( 271) = ( 0.5000000 0.3888889 0.6111111), wk = 0.0029499 k( 272) = ( 0.5000000 0.3958333 0.6041667), wk = 0.0029499 k( 273) = ( 0.5000000 0.4027778 0.5972222), wk = 0.0029499 k( 274) = ( 0.5000000 0.4097222 0.5902778), wk = 0.0029499 k( 275) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0029499 k( 276) = ( 0.5000000 0.4236111 0.5763889), wk = 0.0029499 k( 277) = ( 0.5000000 0.4305556 0.5694444), wk = 0.0029499 k( 278) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0029499 k( 279) = ( 0.5000000 0.4444444 0.5555556), wk = 0.0029499 k( 280) = ( 0.5000000 0.4513889 0.5486111), wk = 0.0029499 k( 281) = ( 0.5000000 0.4583333 0.5416667), wk = 0.0029499 k( 282) = ( 0.5000000 0.4652778 0.5347222), wk = 0.0029499 k( 283) = ( 0.5000000 0.4722222 0.5277778), wk = 0.0029499 k( 284) = ( 0.5000000 0.4791667 0.5208333), wk = 0.0029499 k( 285) = ( 0.5000000 0.4861111 0.5138889), wk = 0.0029499 k( 286) = ( 0.5000000 0.4930556 0.5069444), wk = 0.0029499 k( 287) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029499 k( 288) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029499 k( 289) = ( 0.4960938 0.4960938 0.5078125), wk = 0.0029499 k( 290) = ( 0.4921875 0.4921875 0.5156250), wk = 0.0029499 k( 291) = ( 0.4882812 0.4882812 0.5234375), wk = 0.0029499 k( 292) = ( 0.4843750 0.4843750 0.5312500), wk = 0.0029499 k( 293) = ( 0.4804688 0.4804688 0.5390625), wk = 0.0029499 k( 294) = ( 0.4765625 0.4765625 0.5468750), wk = 0.0029499 k( 295) = ( 0.4726562 0.4726562 0.5546875), wk = 0.0029499 k( 296) = ( 0.4687500 0.4687500 0.5625000), wk = 0.0029499 k( 297) = ( 0.4648438 0.4648438 0.5703125), wk = 0.0029499 k( 298) = ( 0.4609375 0.4609375 0.5781250), wk = 0.0029499 k( 299) = ( 0.4570312 0.4570313 0.5859375), wk = 0.0029499 k( 300) = ( 0.4531250 0.4531250 0.5937500), wk = 0.0029499 k( 301) = ( 0.4492188 0.4492188 0.6015625), wk = 0.0029499 k( 302) = ( 0.4453125 0.4453125 0.6093750), wk = 0.0029499 k( 303) = ( 0.4414062 0.4414063 0.6171875), wk = 0.0029499 k( 304) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0029499 k( 305) = ( 0.4335938 0.4335938 0.6328125), wk = 0.0029499 k( 306) = ( 0.4296875 0.4296875 0.6406250), wk = 0.0029499 k( 307) = ( 0.4257812 0.4257812 0.6484375), wk = 0.0029499 k( 308) = ( 0.4218750 0.4218750 0.6562500), wk = 0.0029499 k( 309) = ( 0.4179688 0.4179688 0.6640625), wk = 0.0029499 k( 310) = ( 0.4140625 0.4140625 0.6718750), wk = 0.0029499 k( 311) = ( 0.4101562 0.4101563 0.6796875), wk = 0.0029499 k( 312) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0029499 k( 313) = ( 0.4023438 0.4023438 0.6953125), wk = 0.0029499 k( 314) = ( 0.3984375 0.3984375 0.7031250), wk = 0.0029499 k( 315) = ( 0.3945312 0.3945313 0.7109375), wk = 0.0029499 k( 316) = ( 0.3906250 0.3906250 0.7187500), wk = 0.0029499 k( 317) = ( 0.3867188 0.3867188 0.7265625), wk = 0.0029499 k( 318) = ( 0.3828125 0.3828125 0.7343750), wk = 0.0029499 k( 319) = ( 0.3789062 0.3789063 0.7421875), wk = 0.0029499 k( 320) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029499 k( 321) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029499 k( 322) = ( 0.6180556 0.2361111 0.6180556), wk = 0.0029499 k( 323) = ( 0.6111111 0.2222222 0.6111111), wk = 0.0029499 k( 324) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0029499 k( 325) = ( 0.5972222 0.1944444 0.5972222), wk = 0.0029499 k( 326) = ( 0.5902778 0.1805556 0.5902778), wk = 0.0029499 k( 327) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0029499 k( 328) = ( 0.5763889 0.1527778 0.5763889), wk = 0.0029499 k( 329) = ( 0.5694444 0.1388889 0.5694444), wk = 0.0029499 k( 330) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0029499 k( 331) = ( 0.5555556 0.1111111 0.5555556), wk = 0.0029499 k( 332) = ( 0.5486111 0.0972222 0.5486111), wk = 0.0029499 k( 333) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0029499 k( 334) = ( 0.5347222 0.0694444 0.5347222), wk = 0.0029499 k( 335) = ( 0.5277778 0.0555556 0.5277778), wk = 0.0029499 k( 336) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0029499 k( 337) = ( 0.5138889 0.0277778 0.5138889), wk = 0.0029499 k( 338) = ( 0.5069444 0.0138889 0.5069444), wk = 0.0029499 k( 339) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029499 Dense grid: 61239 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 38949 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 282, 38) NL pseudopotentials 0.22 Mb ( 141, 102) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1701) G-vector shells 0.00 Mb ( 446) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.65 Mb ( 282, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.12 Mb ( 102, 2, 38) The potential is recalculated from file : ./MnSbPt.save/charge-density.dat Starting wfc are 46 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.8 secs Computing kpt #: 2 total cpu time spent up to now is 3.3 secs Computing kpt #: 3 total cpu time spent up to now is 3.7 secs Computing kpt #: 4 total cpu time spent up to now is 4.1 secs Computing kpt #: 5 total cpu time spent up to now is 4.5 secs Computing kpt #: 6 total cpu time spent up to now is 4.8 secs Computing kpt #: 7 total cpu time spent up to now is 5.5 secs Computing kpt #: 8 total cpu time spent up to now is 5.9 secs Computing kpt #: 9 total cpu time spent up to now is 6.3 secs Computing kpt #: 10 total cpu time spent up to now is 6.7 secs Computing kpt #: 11 total cpu time spent up to now is 7.1 secs Computing kpt #: 12 total cpu time spent up to now is 7.6 secs Computing kpt #: 13 total cpu time spent up to now is 8.0 secs Computing kpt #: 14 total cpu time spent up to now is 8.4 secs Computing kpt #: 15 total cpu time spent up to now is 8.9 secs Computing kpt #: 16 total cpu time spent up to now is 9.3 secs Computing kpt #: 17 total cpu time spent up to now is 9.9 secs Computing kpt #: 18 total cpu time spent up to now is 10.4 secs Computing kpt #: 19 total cpu time spent up to now is 10.9 secs Computing kpt #: 20 total cpu time spent up to now is 11.3 secs Computing kpt #: 21 total cpu time spent up to now is 11.8 secs Computing kpt #: 22 total cpu time spent up to now is 12.3 secs Computing kpt #: 23 total cpu time spent up to now is 12.8 secs Computing kpt #: 24 total cpu time spent up to now is 13.2 secs Computing kpt #: 25 total cpu time spent up to now is 13.7 secs Computing kpt #: 26 total cpu time spent up to now is 14.3 secs Computing kpt #: 27 total cpu time spent up to now is 14.8 secs Computing kpt #: 28 total cpu time spent up to now is 15.3 secs Computing kpt #: 29 total cpu time spent up to now is 15.7 secs Computing kpt #: 30 total cpu time spent up to now is 16.2 secs Computing kpt #: 31 total cpu time spent up to now is 16.6 secs Computing kpt #: 32 total cpu time spent up to now is 17.1 secs Computing kpt #: 33 total cpu time spent up to now is 17.5 secs Computing kpt #: 34 total cpu time spent up to now is 17.9 secs Computing kpt #: 35 total cpu time spent up to now is 18.3 secs Computing kpt #: 36 total cpu time spent up to now is 18.8 secs Computing kpt #: 37 total cpu time spent up to now is 19.2 secs Computing kpt #: 38 total cpu time spent up to now is 19.6 secs Computing kpt #: 39 total cpu time spent up to now is 20.0 secs Computing kpt #: 40 total cpu time spent up to now is 20.4 secs Computing kpt #: 41 total cpu time spent up to now is 20.8 secs Computing kpt #: 42 total cpu time spent up to now is 21.2 secs Computing kpt #: 43 total cpu time spent up to now is 21.6 secs Computing kpt #: 44 total cpu time spent up to now is 22.0 secs Computing kpt #: 45 total cpu time spent up to now is 22.5 secs Computing kpt #: 46 total cpu time spent up to now is 22.8 secs Computing kpt #: 47 total cpu time spent up to now is 23.2 secs Computing kpt #: 48 total cpu time spent up to now is 23.6 secs Computing kpt #: 49 total cpu time spent up to now is 24.0 secs Computing kpt #: 50 total cpu time spent up to now is 24.4 secs Computing kpt #: 51 total cpu time spent up to now is 24.8 secs Computing kpt #: 52 total cpu time spent up to now is 25.2 secs Computing kpt #: 53 total cpu time spent up to now is 25.6 secs Computing kpt #: 54 total cpu time spent up to now is 26.0 secs Computing kpt #: 55 total cpu time spent up to now is 26.4 secs Computing kpt #: 56 total cpu time spent up to now is 26.8 secs Computing kpt #: 57 total cpu time spent up to now is 27.2 secs Computing kpt #: 58 total cpu time spent up to now is 27.6 secs Computing kpt #: 59 total cpu time spent up to now is 28.0 secs Computing kpt #: 60 total cpu time spent up to now is 28.4 secs Computing kpt #: 61 total cpu time spent up to now is 28.8 secs Computing kpt #: 62 total cpu time spent up to now is 29.2 secs Computing kpt #: 63 total cpu time spent up to now is 29.7 secs Computing kpt #: 64 total cpu time spent up to now is 30.1 secs Computing kpt #: 65 total cpu time spent up to now is 30.5 secs Computing kpt #: 66 total cpu time spent up to now is 30.9 secs Computing kpt #: 67 total cpu time spent up to now is 31.3 secs Computing kpt #: 68 total cpu time spent up to now is 31.7 secs Computing kpt #: 69 total cpu time spent up to now is 32.1 secs Computing kpt #: 70 total cpu time spent up to now is 32.6 secs Computing kpt #: 71 total cpu time spent up to now is 33.0 secs Computing kpt #: 72 total cpu time spent up to now is 33.4 secs Computing kpt #: 73 total cpu time spent up to now is 33.9 secs Computing kpt #: 74 total cpu time spent up to now is 34.3 secs Computing kpt #: 75 total cpu time spent up to now is 34.7 secs Computing kpt #: 76 total cpu time spent up to now is 35.2 secs Computing kpt #: 77 total cpu time spent up to now is 35.7 secs Computing kpt #: 78 total cpu time spent up to now is 36.1 secs Computing kpt #: 79 total cpu time spent up to now is 36.7 secs Computing kpt #: 80 total cpu time spent up to now is 37.2 secs Computing kpt #: 81 total cpu time spent up to now is 37.8 secs Computing kpt #: 82 total cpu time spent up to now is 38.3 secs Computing kpt #: 83 total cpu time spent up to now is 38.7 secs Computing kpt #: 84 total cpu time spent up to now is 39.1 secs Computing kpt #: 85 total cpu time spent up to now is 39.6 secs Computing kpt #: 86 total cpu time spent up to now is 40.0 secs Computing kpt #: 87 total cpu time spent up to now is 40.5 secs Computing kpt #: 88 total cpu time spent up to now is 40.9 secs Computing kpt #: 89 total cpu time spent up to now is 41.4 secs Computing kpt #: 90 total cpu time spent up to now is 41.8 secs Computing kpt #: 91 total cpu time spent up to now is 42.3 secs Computing kpt #: 92 total cpu time spent up to now is 42.7 secs Computing kpt #: 93 total cpu time spent up to now is 43.1 secs Computing kpt #: 94 total cpu time spent up to now is 43.5 secs Computing kpt #: 95 total cpu time spent up to now is 44.0 secs Computing kpt #: 96 total cpu time spent up to now is 44.4 secs Computing kpt #: 97 total cpu time spent up to now is 44.9 secs Computing kpt #: 98 total cpu time spent up to now is 45.2 secs Computing kpt #: 99 total cpu time spent up to now is 45.7 secs Computing kpt #: 100 total cpu time spent up to now is 46.1 secs Computing kpt #: 101 total cpu time spent up to now is 46.5 secs Computing kpt #: 102 total cpu time spent up to now is 46.9 secs Computing kpt #: 103 total cpu time spent up to now is 47.3 secs Computing kpt #: 104 total cpu time spent up to now is 47.7 secs Computing kpt #: 105 total cpu time spent up to now is 48.1 secs Computing kpt #: 106 total cpu time spent up to now is 48.5 secs Computing kpt #: 107 total cpu time spent up to now is 48.9 secs Computing kpt #: 108 total cpu time spent up to now is 49.3 secs Computing kpt #: 109 total cpu time spent up to now is 49.7 secs Computing kpt #: 110 total cpu time spent up to now is 50.1 secs Computing kpt #: 111 total cpu time spent up to now is 50.5 secs Computing kpt #: 112 total cpu time spent up to now is 51.0 secs Computing kpt #: 113 total cpu time spent up to now is 51.5 secs Computing kpt #: 114 total cpu time spent up to now is 51.9 secs Computing kpt #: 115 total cpu time spent up to now is 52.3 secs Computing kpt #: 116 total cpu time spent up to now is 52.7 secs Computing kpt #: 117 total cpu time spent up to now is 53.2 secs Computing kpt #: 118 total cpu time spent up to now is 53.6 secs Computing kpt #: 119 total cpu time spent up to now is 54.0 secs Computing kpt #: 120 total cpu time spent up to now is 54.4 secs Computing kpt #: 121 total cpu time spent up to now is 54.9 secs Computing kpt #: 122 total cpu time spent up to now is 55.4 secs Computing kpt #: 123 total cpu time spent up to now is 55.9 secs Computing kpt #: 124 total cpu time spent up to now is 56.3 secs Computing kpt #: 125 total cpu time spent up to now is 56.9 secs Computing kpt #: 126 total cpu time spent up to now is 57.3 secs Computing kpt #: 127 total cpu time spent up to now is 57.7 secs Computing kpt #: 128 total cpu time spent up to now is 58.2 secs Computing kpt #: 129 total cpu time spent up to now is 58.6 secs Computing kpt #: 130 total cpu time spent up to now is 59.1 secs Computing kpt #: 131 total cpu time spent up to now is 59.5 secs Computing kpt #: 132 total cpu time spent up to now is 59.9 secs Computing kpt #: 133 total cpu time spent up to now is 60.3 secs Computing kpt #: 134 total cpu time spent up to now is 60.7 secs Computing kpt #: 135 total cpu time spent up to now is 61.2 secs Computing kpt #: 136 total cpu time spent up to now is 61.7 secs Computing kpt #: 137 total cpu time spent up to now is 62.1 secs Computing kpt #: 138 total cpu time spent up to now is 62.5 secs Computing kpt #: 139 total cpu time spent up to now is 63.0 secs Computing kpt #: 140 total cpu time spent up to now is 63.4 secs Computing kpt #: 141 total cpu time spent up to now is 63.9 secs Computing kpt #: 142 total cpu time spent up to now is 64.3 secs Computing kpt #: 143 total cpu time spent up to now is 64.7 secs Computing kpt #: 144 total cpu time spent up to now is 65.1 secs Computing kpt #: 145 total cpu time spent up to now is 65.5 secs Computing kpt #: 146 total cpu time spent up to now is 65.9 secs Computing kpt #: 147 total cpu time spent up to now is 66.3 secs Computing kpt #: 148 total cpu time spent up to now is 66.7 secs Computing kpt #: 149 total cpu time spent up to now is 67.1 secs Computing kpt #: 150 total cpu time spent up to now is 67.5 secs Computing kpt #: 151 total cpu time spent up to now is 67.9 secs Computing kpt #: 152 total cpu time spent up to now is 68.3 secs Computing kpt #: 153 total cpu time spent up to now is 68.7 secs Computing kpt #: 154 total cpu time spent up to now is 69.1 secs Computing kpt #: 155 total cpu time spent up to now is 69.5 secs Computing kpt #: 156 total cpu time spent up to now is 69.8 secs Computing kpt #: 157 total cpu time spent up to now is 70.2 secs Computing kpt #: 158 total cpu time spent up to now is 70.7 secs Computing kpt #: 159 total cpu time spent up to now is 71.1 secs Computing kpt #: 160 total cpu time spent up to now is 71.5 secs Computing kpt #: 161 total cpu time spent up to now is 71.9 secs Computing kpt #: 162 total cpu time spent up to now is 72.3 secs Computing kpt #: 163 total cpu time spent up to now is 72.7 secs Computing kpt #: 164 total cpu time spent up to now is 73.1 secs Computing kpt #: 165 total cpu time spent up to now is 73.5 secs Computing kpt #: 166 total cpu time spent up to now is 73.9 secs Computing kpt #: 167 total cpu time spent up to now is 74.3 secs Computing kpt #: 168 total cpu time spent up to now is 74.7 secs Computing kpt #: 169 total cpu time spent up to now is 75.2 secs Computing kpt #: 170 total cpu time spent up to now is 75.6 secs Computing kpt #: 171 total cpu time spent up to now is 76.1 secs Computing kpt #: 172 total cpu time spent up to now is 76.5 secs Computing kpt #: 173 total cpu time spent up to now is 76.9 secs Computing kpt #: 174 total cpu time spent up to now is 77.3 secs Computing kpt #: 175 total cpu time spent up to now is 77.8 secs Computing kpt #: 176 total cpu time spent up to now is 78.2 secs Computing kpt #: 177 total cpu time spent up to now is 78.6 secs Computing kpt #: 178 total cpu time spent up to now is 79.0 secs Computing kpt #: 179 total cpu time spent up to now is 79.5 secs Computing kpt #: 180 total cpu time spent up to now is 79.9 secs Computing kpt #: 181 total cpu time spent up to now is 80.3 secs Computing kpt #: 182 total cpu time spent up to now is 80.7 secs Computing kpt #: 183 total cpu time spent up to now is 81.1 secs Computing kpt #: 184 total cpu time spent up to now is 81.5 secs Computing kpt #: 185 total cpu time spent up to now is 81.9 secs Computing kpt #: 186 total cpu time spent up to now is 82.3 secs Computing kpt #: 187 total cpu time spent up to now is 82.7 secs Computing kpt #: 188 total cpu time spent up to now is 83.1 secs Computing kpt #: 189 total cpu time spent up to now is 83.5 secs Computing kpt #: 190 total cpu time spent up to now is 83.9 secs Computing kpt #: 191 total cpu time spent up to now is 84.3 secs Computing kpt #: 192 total cpu time spent up to now is 84.7 secs Computing kpt #: 193 total cpu time spent up to now is 85.1 secs Computing kpt #: 194 total cpu time spent up to now is 85.5 secs Computing kpt #: 195 total cpu time spent up to now is 85.9 secs Computing kpt #: 196 total cpu time spent up to now is 86.3 secs Computing kpt #: 197 total cpu time spent up to now is 86.7 secs Computing kpt #: 198 total cpu time spent up to now is 87.1 secs Computing kpt #: 199 total cpu time spent up to now is 87.5 secs Computing kpt #: 200 total cpu time spent up to now is 87.9 secs Computing kpt #: 201 total cpu time spent up to now is 88.3 secs Computing kpt #: 202 total cpu time spent up to now is 88.7 secs Computing kpt #: 203 total cpu time spent up to now is 89.1 secs Computing kpt #: 204 total cpu time spent up to now is 89.5 secs Computing kpt #: 205 total cpu time spent up to now is 89.9 secs Computing kpt #: 206 total cpu time spent up to now is 90.3 secs Computing kpt #: 207 total cpu time spent up to now is 90.7 secs Computing kpt #: 208 total cpu time spent up to now is 91.2 secs Computing kpt #: 209 total cpu time spent up to now is 91.6 secs Computing kpt #: 210 total cpu time spent up to now is 92.0 secs Computing kpt #: 211 total cpu time spent up to now is 92.5 secs Computing kpt #: 212 total cpu time spent up to now is 92.9 secs Computing kpt #: 213 total cpu time spent up to now is 93.4 secs Computing kpt #: 214 total cpu time spent up to now is 93.9 secs Computing kpt #: 215 total cpu time spent up to now is 94.3 secs Computing kpt #: 216 total cpu time spent up to now is 94.8 secs Computing kpt #: 217 total cpu time spent up to now is 95.3 secs Computing kpt #: 218 total cpu time spent up to now is 95.7 secs Computing kpt #: 219 total cpu time spent up to now is 96.1 secs Computing kpt #: 220 total cpu time spent up to now is 96.5 secs Computing kpt #: 221 total cpu time spent up to now is 97.0 secs Computing kpt #: 222 total cpu time spent up to now is 97.4 secs Computing kpt #: 223 total cpu time spent up to now is 97.8 secs Computing kpt #: 224 total cpu time spent up to now is 98.2 secs Computing kpt #: 225 total cpu time spent up to now is 98.7 secs Computing kpt #: 226 total cpu time spent up to now is 99.1 secs Computing kpt #: 227 total cpu time spent up to now is 99.5 secs Computing kpt #: 228 total cpu time spent up to now is 99.9 secs Computing kpt #: 229 total cpu time spent up to now is 100.3 secs Computing kpt #: 230 total cpu time spent up to now is 100.7 secs Computing kpt #: 231 total cpu time spent up to now is 101.1 secs Computing kpt #: 232 total cpu time spent up to now is 101.6 secs Computing kpt #: 233 total cpu time spent up to now is 102.0 secs Computing kpt #: 234 total cpu time spent up to now is 102.5 secs Computing kpt #: 235 total cpu time spent up to now is 102.9 secs Computing kpt #: 236 total cpu time spent up to now is 103.3 secs Computing kpt #: 237 total cpu time spent up to now is 103.8 secs Computing kpt #: 238 total cpu time spent up to now is 104.2 secs Computing kpt #: 239 total cpu time spent up to now is 104.7 secs Computing kpt #: 240 total cpu time spent up to now is 105.1 secs Computing kpt #: 241 total cpu time spent up to now is 105.5 secs Computing kpt #: 242 total cpu time spent up to now is 106.0 secs Computing kpt #: 243 total cpu time spent up to now is 106.5 secs Computing kpt #: 244 total cpu time spent up to now is 106.9 secs Computing kpt #: 245 total cpu time spent up to now is 107.5 secs Computing kpt #: 246 total cpu time spent up to now is 107.9 secs Computing kpt #: 247 total cpu time spent up to now is 108.4 secs Computing kpt #: 248 total cpu time spent up to now is 108.9 secs Computing kpt #: 249 total cpu time spent up to now is 109.4 secs Computing kpt #: 250 total cpu time spent up to now is 109.9 secs Computing kpt #: 251 total cpu time spent up to now is 110.5 secs Computing kpt #: 252 total cpu time spent up to now is 111.0 secs Computing kpt #: 253 total cpu time spent up to now is 111.5 secs Computing kpt #: 254 total cpu time spent up to now is 112.1 secs Computing kpt #: 255 total cpu time spent up to now is 112.6 secs Computing kpt #: 256 total cpu time spent up to now is 113.1 secs Computing kpt #: 257 total cpu time spent up to now is 113.7 secs Computing kpt #: 258 total cpu time spent up to now is 114.2 secs Computing kpt #: 259 total cpu time spent up to now is 114.7 secs Computing kpt #: 260 total cpu time spent up to now is 115.3 secs Computing kpt #: 261 total cpu time spent up to now is 115.8 secs Computing kpt #: 262 total cpu time spent up to now is 116.4 secs Computing kpt #: 263 total cpu time spent up to now is 117.0 secs Computing kpt #: 264 total cpu time spent up to now is 117.5 secs Computing kpt #: 265 total cpu time spent up to now is 118.1 secs Computing kpt #: 266 total cpu time spent up to now is 118.7 secs Computing kpt #: 267 total cpu time spent up to now is 119.2 secs Computing kpt #: 268 total cpu time spent up to now is 119.7 secs Computing kpt #: 269 total cpu time spent up to now is 120.2 secs Computing kpt #: 270 total cpu time spent up to now is 120.7 secs Computing kpt #: 271 total cpu time spent up to now is 121.2 secs Computing kpt #: 272 total cpu time spent up to now is 121.7 secs Computing kpt #: 273 total cpu time spent up to now is 122.2 secs Computing kpt #: 274 total cpu time spent up to now is 122.7 secs Computing kpt #: 275 total cpu time spent up to now is 123.2 secs Computing kpt #: 276 total cpu time spent up to now is 123.7 secs Computing kpt #: 277 total cpu time spent up to now is 124.1 secs Computing kpt #: 278 total cpu time spent up to now is 124.5 secs Computing kpt #: 279 total cpu time spent up to now is 125.0 secs Computing kpt #: 280 total cpu time spent up to now is 125.4 secs Computing kpt #: 281 total cpu time spent up to now is 125.8 secs Computing kpt #: 282 total cpu time spent up to now is 126.2 secs Computing kpt #: 283 total cpu time spent up to now is 126.7 secs Computing kpt #: 284 total cpu time spent up to now is 127.0 secs Computing kpt #: 285 total cpu time spent up to now is 127.5 secs Computing kpt #: 286 total cpu time spent up to now is 127.9 secs Computing kpt #: 287 total cpu time spent up to now is 128.3 secs Computing kpt #: 288 total cpu time spent up to now is 128.7 secs Computing kpt #: 289 total cpu time spent up to now is 129.1 secs Computing kpt #: 290 total cpu time spent up to now is 129.5 secs Computing kpt #: 291 total cpu time spent up to now is 129.9 secs Computing kpt #: 292 total cpu time spent up to now is 130.3 secs Computing kpt #: 293 total cpu time spent up to now is 130.7 secs Computing kpt #: 294 total cpu time spent up to now is 131.1 secs Computing kpt #: 295 total cpu time spent up to now is 131.5 secs Computing kpt #: 296 total cpu time spent up to now is 131.9 secs Computing kpt #: 297 total cpu time spent up to now is 132.3 secs Computing kpt #: 298 total cpu time spent up to now is 132.8 secs Computing kpt #: 299 total cpu time spent up to now is 133.3 secs Computing kpt #: 300 total cpu time spent up to now is 133.7 secs Computing kpt #: 301 total cpu time spent up to now is 134.1 secs Computing kpt #: 302 total cpu time spent up to now is 134.6 secs Computing kpt #: 303 total cpu time spent up to now is 135.0 secs Computing kpt #: 304 total cpu time spent up to now is 135.5 secs Computing kpt #: 305 total cpu time spent up to now is 135.9 secs Computing kpt #: 306 total cpu time spent up to now is 136.3 secs Computing kpt #: 307 total cpu time spent up to now is 136.7 secs Computing kpt #: 308 total cpu time spent up to now is 137.1 secs Computing kpt #: 309 total cpu time spent up to now is 137.6 secs Computing kpt #: 310 total cpu time spent up to now is 138.0 secs Computing kpt #: 311 total cpu time spent up to now is 138.5 secs Computing kpt #: 312 total cpu time spent up to now is 138.9 secs Computing kpt #: 313 total cpu time spent up to now is 139.3 secs Computing kpt #: 314 total cpu time spent up to now is 139.7 secs Computing kpt #: 315 total cpu time spent up to now is 140.2 secs Computing kpt #: 316 total cpu time spent up to now is 140.6 secs Computing kpt #: 317 total cpu time spent up to now is 141.0 secs Computing kpt #: 318 total cpu time spent up to now is 141.4 secs Computing kpt #: 319 total cpu time spent up to now is 141.9 secs Computing kpt #: 320 total cpu time spent up to now is 142.3 secs Computing kpt #: 321 total cpu time spent up to now is 142.7 secs Computing kpt #: 322 total cpu time spent up to now is 143.2 secs Computing kpt #: 323 total cpu time spent up to now is 143.6 secs Computing kpt #: 324 total cpu time spent up to now is 144.1 secs Computing kpt #: 325 total cpu time spent up to now is 144.5 secs Computing kpt #: 326 total cpu time spent up to now is 144.9 secs Computing kpt #: 327 total cpu time spent up to now is 145.3 secs Computing kpt #: 328 total cpu time spent up to now is 145.8 secs Computing kpt #: 329 total cpu time spent up to now is 146.2 secs Computing kpt #: 330 total cpu time spent up to now is 146.7 secs Computing kpt #: 331 total cpu time spent up to now is 147.1 secs Computing kpt #: 332 total cpu time spent up to now is 147.5 secs Computing kpt #: 333 total cpu time spent up to now is 147.9 secs Computing kpt #: 334 total cpu time spent up to now is 148.3 secs Computing kpt #: 335 total cpu time spent up to now is 148.7 secs Computing kpt #: 336 total cpu time spent up to now is 149.1 secs Computing kpt #: 337 total cpu time spent up to now is 149.5 secs Computing kpt #: 338 total cpu time spent up to now is 149.9 secs Computing kpt #: 339 total cpu time spent up to now is 150.3 secs ethr = 3.33E-08, avg # of iterations = 15.9 total cpu time spent up to now is 150.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): -66.7255 -66.7255 -36.5104 -36.5104 -35.3096 -35.3096 -35.3096 -35.3096 -0.1341 -0.1341 6.1134 6.1134 6.1134 6.1134 6.5655 6.5655 7.7460 7.7460 7.7460 7.7460 10.3898 10.3898 10.6689 10.6689 10.6689 10.6689 11.7070 11.7070 11.7070 11.7070 12.3312 12.3312 13.9933 13.9933 14.3340 14.3340 14.3340 14.3340 k = 0.0098-0.0057 0.0080 ( 4909 PWs) bands (ev): -66.7255 -66.7255 -36.5104 -36.5104 -35.3096 -35.3096 -35.3096 -35.3096 -0.1329 -0.1329 6.1086 6.1086 6.1178 6.1178 6.5651 6.5651 7.7376 7.7376 7.7547 7.7547 10.3879 10.3879 10.6659 10.6659 10.6682 10.6682 11.7035 11.7035 11.7101 11.7101 12.3318 12.3318 13.9935 13.9935 14.3295 14.3295 14.3382 14.3382 k = 0.0196-0.0113 0.0160 ( 4909 PWs) bands (ev): -66.7254 -66.7254 -36.5104 -36.5104 -35.3096 -35.3096 -35.3096 -35.3096 -0.1290 -0.1290 6.1031 6.1031 6.1222 6.1222 6.5639 6.5639 7.7294 7.7294 7.7635 7.7635 10.3822 10.3822 10.6580 10.6580 10.6651 10.6651 11.6997 11.6997 11.7131 11.7131 12.3336 12.3336 13.9937 13.9937 14.3199 14.3199 14.3474 14.3474 k = 0.0294-0.0170 0.0240 ( 4909 PWs) bands (ev): -66.7254 -66.7254 -36.5104 -36.5104 -35.3096 -35.3096 -35.3096 -35.3096 -0.1227 -0.1227 6.0967 6.0967 6.1268 6.1268 6.5620 6.5620 7.7217 7.7217 7.7724 7.7724 10.3726 10.3726 10.6454 10.6454 10.6598 10.6598 11.6954 11.6954 11.7159 11.7159 12.3365 12.3365 13.9930 13.9930 14.3043 14.3043 14.3631 14.3631 k = 0.0392-0.0226 0.0320 ( 4909 PWs) bands (ev): -66.7254 -66.7254 -36.5104 -36.5104 -35.3096 -35.3096 -35.3096 -35.3096 -0.1138 -0.1138 6.0891 6.0891 6.1317 6.1317 6.5597 6.5597 7.7146 7.7146 7.7816 7.7816 10.3572 10.3572 10.6266 10.6266 10.6497 10.6497 11.6918 11.6918 11.7253 11.7253 12.3401 12.3401 13.9901 13.9901 14.2823 14.2823 14.3862 14.3862 k = 0.0490-0.0283 0.0400 ( 4909 PWs) bands (ev): -66.7254 -66.7254 -36.5104 -36.5104 -35.3096 -35.3096 -35.3095 -35.3095 -0.1025 -0.1025 6.0800 6.0800 6.1370 6.1370 6.5572 6.5572 7.7079 7.7079 7.7906 7.7906 10.3390 10.3390 10.6047 10.6047 10.6397 10.6397 11.6854 11.6854 11.7310 11.7310 12.3441 12.3441 13.9840 13.9840 14.2544 14.2544 14.4174 14.4174 k = 0.0588-0.0340 0.0480 ( 4897 PWs) bands (ev): -66.7242 -66.7242 -36.5104 -36.5104 -35.3096 -35.3096 -35.3095 -35.3095 -0.0886 -0.0886 6.0690 6.0690 6.1430 6.1430 6.5547 6.5547 7.7019 7.7019 7.7997 7.7997 10.3190 10.3190 10.5824 10.5824 10.6312 10.6312 11.6798 11.6798 11.7416 11.7416 12.3484 12.3484 13.9740 13.9740 14.2208 14.2208 14.4573 14.4573 k = 0.0686-0.0396 0.0560 ( 4889 PWs) bands (ev): -66.7234 -66.7234 -36.5104 -36.5104 -35.3096 -35.3096 -35.3095 -35.3095 -0.0723 -0.0723 6.0560 6.0560 6.1496 6.1496 6.5527 6.5527 7.6961 7.6961 7.8084 7.8084 10.2951 10.2951 10.5582 10.5582 10.6208 10.6208 11.6729 11.6729 11.7456 11.7456 12.3526 12.3526 13.9591 13.9591 14.1817 14.1817 14.5053 14.5053 k = 0.0784-0.0453 0.0640 ( 4889 PWs) bands (ev): -66.7234 -66.7234 -36.5104 -36.5104 -35.3096 -35.3096 -35.3095 -35.3095 -0.0535 -0.0535 6.0406 6.0406 6.1569 6.1569 6.5513 6.5513 7.6908 7.6908 7.8171 7.8171 10.2639 10.2639 10.5291 10.5291 10.6061 10.6061 11.6678 11.6678 11.7468 11.7468 12.3556 12.3556 13.9385 13.9385 14.1366 14.1366 14.5606 14.5606 k = 0.0882-0.0509 0.0720 ( 4897 PWs) bands (ev): -66.7242 -66.7242 -36.5104 -36.5104 -35.3096 -35.3096 -35.3095 -35.3095 -0.0324 -0.0324 6.0227 6.0227 6.1650 6.1650 6.5508 6.5508 7.6857 7.6857 7.8254 7.8254 10.2293 10.2293 10.4984 10.4984 10.5863 10.5863 11.6586 11.6586 11.7433 11.7433 12.3580 12.3580 13.9119 13.9119 14.0855 14.0855 14.6221 14.6221 k = 0.0980-0.0566 0.0800 ( 4885 PWs) bands (ev): -66.7230 -66.7230 -36.5104 -36.5104 -35.3096 -35.3096 -35.3095 -35.3095 -0.0088 -0.0088 6.0024 6.0024 6.1738 6.1738 6.5516 6.5516 7.6815 7.6815 7.8339 7.8339 10.1938 10.1938 10.4708 10.4708 10.5703 10.5703 11.6515 11.6515 11.7488 11.7488 12.3598 12.3598 13.8811 13.8811 14.0308 14.0308 14.6889 14.6889 k = 0.1078-0.0623 0.0881 ( 4885 PWs) bands (ev): -66.7231 -66.7231 -36.5104 -36.5104 -35.3096 -35.3096 -35.3095 -35.3095 0.0170 0.0170 5.9795 5.9795 6.1834 6.1834 6.5538 6.5538 7.6775 7.6775 7.8422 7.8422 10.1532 10.1532 10.4399 10.4399 10.5493 10.5493 11.6413 11.6413 11.7495 11.7495 12.3599 12.3599 13.8442 13.8442 13.9708 13.9708 14.7582 14.7582 k = 0.1176-0.0679 0.0961 ( 4881 PWs) bands (ev): -66.7226 -66.7226 -36.5104 -36.5104 -35.3096 -35.3096 -35.3095 -35.3095 0.0452 0.0452 5.9541 5.9541 6.1937 6.1937 6.5576 6.5576 7.6738 7.6738 7.8507 7.8507 10.1092 10.1092 10.4086 10.4086 10.5271 10.5271 11.6357 11.6357 11.7503 11.7503 12.3585 12.3585 13.8024 13.8024 13.9067 13.9067 14.8280 14.8280 k = 0.1275-0.0736 0.1041 ( 4881 PWs) bands (ev): -66.7226 -66.7226 -36.5104 -36.5104 -35.3096 -35.3096 -35.3095 -35.3095 0.0755 0.0755 5.9263 5.9263 6.2049 6.2049 6.5631 6.5631 7.6703 7.6703 7.8589 7.8589 10.0629 10.0629 10.3767 10.3767 10.5029 10.5029 11.6241 11.6241 11.7503 11.7503 12.3557 12.3557 13.7556 13.7556 13.8389 13.8389 14.8951 14.8951 k = 0.1373-0.0792 0.1121 ( 4869 PWs) bands (ev): -66.7214 -66.7214 -36.5104 -36.5104 -35.3095 -35.3095 -35.3095 -35.3095 0.1080 0.1080 5.8964 5.8964 6.2167 6.2167 6.5703 6.5703 7.6672 7.6672 7.8677 7.8677 10.0157 10.0157 10.3452 10.3452 10.4780 10.4780 11.6204 11.6204 11.7540 11.7540 12.3517 12.3517 13.7044 13.7044 13.7682 13.7682 14.9562 14.9562 k = 0.1471-0.0849 0.1201 ( 4869 PWs) bands (ev): -66.7214 -66.7214 -36.5104 -36.5104 -35.3095 -35.3095 -35.3095 -35.3095 0.1426 0.1426 5.8645 5.8645 6.2293 6.2293 6.5791 6.5791 7.6638 7.6638 7.8762 7.8762 9.9650 9.9650 10.3123 10.3124 10.4511 10.4511 11.6075 11.6075 11.7532 11.7532 12.3455 12.3455 13.6487 13.6487 13.6947 13.6947 15.0047 15.0047 k = 0.1569-0.0906 0.1281 ( 4873 PWs) bands (ev): -66.7218 -66.7218 -36.5104 -36.5104 -35.3096 -35.3096 -35.3095 -35.3095 0.1792 0.1792 5.8309 5.8309 6.2426 6.2426 6.5895 6.5895 7.6601 7.6601 7.8848 7.8848 9.9121 9.9121 10.2786 10.2786 10.4223 10.4223 11.5938 11.5938 11.7487 11.7487 12.3371 12.3371 13.5884 13.5884 13.6190 13.6190 15.0353 15.0353 k = 0.1667-0.0962 0.1361 ( 4857 PWs) bands (ev): -66.7202 -66.7202 -36.5103 -36.5103 -35.3095 -35.3095 -35.3095 -35.3095 0.2178 0.2178 5.7961 5.7961 6.2567 6.2567 6.6015 6.6015 7.6567 7.6567 7.8941 7.8941 9.8618 9.8618 10.2474 10.2474 10.3951 10.3951 11.5849 11.5849 11.7504 11.7504 12.3287 12.3287 13.5253 13.5253 13.5443 13.5443 15.0447 15.0447 k = 0.1765-0.1019 0.1441 ( 4865 PWs) bands (ev): -66.7210 -66.7210 -36.5104 -36.5104 -35.3096 -35.3096 -35.3095 -35.3095 0.2583 0.2583 5.7600 5.7600 6.2713 6.2713 6.6150 6.6150 7.6529 7.6529 7.9033 7.9033 9.8053 9.8053 10.2119 10.2119 10.3632 10.3632 11.5650 11.5650 11.7478 11.7478 12.3165 12.3165 13.4535 13.4535 13.4696 13.4696 15.0278 15.0278 k = 0.1863-0.1075 0.1521 ( 4861 PWs) bands (ev): -66.7206 -66.7206 -36.5104 -36.5104 -35.3096 -35.3096 -35.3095 -35.3095 0.3005 0.3005 5.7232 5.7232 6.2866 6.2866 6.6299 6.6299 7.6489 7.6489 7.9131 7.9131 9.7481 9.7481 10.1783 10.1783 10.3327 10.3327 11.5496 11.5496 11.7475 11.7475 12.3030 12.3030 13.3775 13.3775 13.3992 13.3992 14.9889 14.9889 k = 0.1961-0.1132 0.1601 ( 4857 PWs) bands (ev): -66.7201 -66.7201 -36.5104 -36.5104 -35.3096 -35.3096 -35.3095 -35.3095 0.3443 0.3443 5.6859 5.6859 6.3025 6.3025 6.6460 6.6460 7.6445 7.6445 7.9234 7.9234 9.6905 9.6905 10.1453 10.1453 10.3022 10.3022 11.5344 11.5344 11.7411 11.7411 12.2871 12.2871 13.2999 13.2999 13.3296 13.3296 14.9328 14.9328 k = 0.2059-0.1189 0.1681 ( 4857 PWs) bands (ev): -66.7201 -66.7201 -36.5104 -36.5104 -35.3096 -35.3096 -35.3095 -35.3095 0.3898 0.3898 5.6485 5.6485 6.3189 6.3189 6.6633 6.6633 7.6399 7.6399 7.9342 7.9342 9.6300 9.6300 10.1102 10.1102 10.2688 10.2688 11.5179 11.5179 11.7382 11.7382 12.2690 12.2690 13.2200 13.2200 13.2576 13.2576 14.8653 14.8653 k = 0.2157-0.1245 0.1761 ( 4857 PWs) bands (ev): -66.7201 -66.7201 -36.5104 -36.5104 -35.3096 -35.3096 -35.3095 -35.3095 0.4366 0.4366 5.6111 5.6111 6.3359 6.3359 6.6818 6.6818 7.6351 7.6351 7.9454 7.9454 9.5683 9.5683 10.0747 10.0747 10.2344 10.2344 11.4999 11.4999 11.7358 11.7358 12.2492 12.2492 13.1403 13.1403 13.1845 13.1845 14.7916 14.7916 k = 0.2255-0.1302 0.1841 ( 4857 PWs) bands (ev): -66.7200 -66.7200 -36.5104 -36.5104 -35.3096 -35.3096 -35.3095 -35.3095 0.4848 0.4848 5.5741 5.5741 6.3532 6.3532 6.7011 6.7011 7.6302 7.6302 7.9571 7.9571 9.5050 9.5050 10.0386 10.0386 10.1990 10.1990 11.4825 11.4825 11.7332 11.7332 12.2274 12.2274 13.0607 13.0607 13.1105 13.1105 14.7153 14.7153 k = 0.2353-0.1358 0.1921 ( 4857 PWs) bands (ev): -66.7200 -66.7200 -36.5104 -36.5104 -35.3097 -35.3097 -35.3095 -35.3095 0.5341 0.5341 5.5377 5.5377 6.3710 6.3710 6.7214 6.7214 7.6250 7.6250 7.9693 7.9693 9.4401 9.4401 10.0028 10.0028 10.1632 10.1632 11.4648 11.4648 11.7290 11.7290 12.2033 12.2033 12.9824 12.9824 13.0365 13.0365 14.6389 14.6389 k = 0.2451-0.1415 0.2001 ( 4857 PWs) bands (ev): -66.7199 -66.7199 -36.5104 -36.5104 -35.3097 -35.3097 -35.3095 -35.3095 0.5845 0.5845 5.5021 5.5021 6.3891 6.3891 6.7423 6.7423 7.6198 7.6198 7.9818 7.9818 9.3738 9.3738 9.9669 9.9669 10.1268 10.1268 11.4468 11.4468 11.7244 11.7244 12.1775 12.1775 12.9054 12.9054 12.9627 12.9627 14.5645 14.5645 k = 0.2549-0.1472 0.2081 ( 4841 PWs) bands (ev): -66.7183 -66.7183 -36.5103 -36.5103 -35.3097 -35.3097 -35.3095 -35.3095 0.6357 0.6357 5.4678 5.4678 6.4075 6.4075 6.7640 6.7640 7.6148 7.6148 7.9949 7.9949 9.3072 9.3072 9.9324 9.9324 10.0914 10.0914 11.4347 11.4347 11.7243 11.7243 12.1530 12.1530 12.8324 12.8324 12.8917 12.8917 14.4943 14.4943 k = 0.2647-0.1528 0.2161 ( 4841 PWs) bands (ev): -66.7183 -66.7183 -36.5103 -36.5103 -35.3097 -35.3097 -35.3095 -35.3095 0.6876 0.6876 5.4346 5.4346 6.4260 6.4260 6.7860 6.7860 7.6097 7.6097 8.0080 8.0080 9.2380 9.2380 9.8963 9.8963 10.0537 10.0537 11.4161 11.4161 11.7186 11.7186 12.1247 12.1247 12.7585 12.7585 12.8190 12.8190 14.4272 14.4272 k = 0.2745-0.1585 0.2241 ( 4841 PWs) bands (ev): -66.7182 -66.7182 -36.5103 -36.5103 -35.3097 -35.3097 -35.3095 -35.3095 0.7400 0.7400 5.4028 5.4028 6.4447 6.4447 6.8083 6.8083 7.6050 7.6050 8.0212 8.0212 9.1675 9.1675 9.8602 9.8602 10.0154 10.0154 11.3973 11.3973 11.7123 11.7123 12.0955 12.0955 12.6866 12.6866 12.7474 12.7474 14.3649 14.3649 k = 0.2843-0.1641 0.2321 ( 4845 PWs) bands (ev): -66.7186 -66.7186 -36.5104 -36.5104 -35.3097 -35.3097 -35.3095 -35.3095 0.7927 0.7927 5.3728 5.3728 6.4635 6.4635 6.8307 6.8307 7.6006 7.6006 8.0344 8.0344 9.0958 9.0958 9.8235 9.8235 9.9760 9.9760 11.3783 11.3783 11.7043 11.7043 12.0650 12.0650 12.6154 12.6154 12.6758 12.6758 14.3078 14.3078 k = 0.2941-0.1698 0.2401 ( 4853 PWs) bands (ev): -66.7193 -66.7193 -36.5104 -36.5104 -35.3098 -35.3098 -35.3095 -35.3095 0.8455 0.8455 5.3446 5.3446 6.4822 6.4822 6.8531 6.8531 7.5968 7.5968 8.0474 8.0474 9.0232 9.0232 9.7863 9.7863 9.9354 9.9354 11.3572 11.3572 11.6962 11.6962 12.0346 12.0346 12.5447 12.5447 12.6041 12.6041 14.2558 14.2558 k = 0.3039-0.1755 0.2482 ( 4869 PWs) bands (ev): -66.7209 -66.7209 -36.5104 -36.5104 -35.3099 -35.3099 -35.3096 -35.3096 0.8983 0.8983 5.3183 5.3183 6.5008 6.5008 6.8752 6.8752 7.5937 7.5937 8.0599 8.0599 8.9495 8.9495 9.7481 9.7481 9.8933 9.8933 11.3345 11.3345 11.6867 11.6867 12.0042 12.0042 12.4733 12.4733 12.5311 12.5311 14.2089 14.2089 k = 0.3137-0.1811 0.2562 ( 4877 PWs) bands (ev): -66.7216 -66.7216 -36.5104 -36.5104 -35.3099 -35.3099 -35.3096 -35.3096 0.9506 0.9506 5.2941 5.2941 6.5193 6.5193 6.8968 6.8968 7.5914 7.5914 8.0720 8.0720 8.8762 8.8762 9.7130 9.7130 9.8539 9.8539 11.3156 11.3156 11.6726 11.6726 11.9693 11.9693 12.4099 12.4099 12.4655 12.4655 14.1674 14.1674 k = 0.3235-0.1868 0.2642 ( 4865 PWs) bands (ev): -66.7204 -66.7204 -36.5104 -36.5104 -35.3099 -35.3099 -35.3096 -35.3096 1.0025 1.0025 5.2723 5.2723 6.5377 6.5377 6.9177 6.9177 7.5903 7.5903 8.0832 8.0832 8.8038 8.8038 9.6795 9.6795 9.8157 9.8157 11.2972 11.2972 11.6674 11.6674 11.9481 11.9481 12.3522 12.3522 12.4056 12.4056 14.1309 14.1309 k = 0.3333-0.1925 0.2722 ( 4877 PWs) bands (ev): -66.7216 -66.7216 -36.5104 -36.5104 -35.3100 -35.3100 -35.3096 -35.3096 1.0535 1.0535 5.2527 5.2527 6.5557 6.5557 6.9375 6.9375 7.5901 7.5901 8.0930 8.0930 8.7320 8.7320 9.6439 9.6439 9.7746 9.7746 11.2780 11.2780 11.6543 11.6543 11.9191 11.9191 12.2899 12.2899 12.3405 12.3405 14.0988 14.0988 k = 0.3431-0.1981 0.2802 ( 4876 PWs) bands (ev): -66.7215 -66.7215 -36.5104 -36.5104 -35.3100 -35.3100 -35.3096 -35.3096 1.1035 1.1035 5.2355 5.2355 6.5735 6.5735 6.9560 6.9560 7.5912 7.5912 8.1008 8.1008 8.6628 8.6628 9.6107 9.6107 9.7356 9.7356 11.2599 11.2599 11.6430 11.6430 11.8961 11.8961 12.2352 12.2352 12.2829 12.2829 14.0712 14.0712 k = 0.3529-0.2038 0.2882 ( 4868 PWs) bands (ev): -66.7207 -66.7207 -36.5104 -36.5104 -35.3100 -35.3100 -35.3096 -35.3096 1.1521 1.1521 5.2206 5.2206 6.5910 6.5910 6.9729 6.9729 7.5937 7.5937 8.1059 8.1059 8.5974 8.5974 9.5793 9.5793 9.6978 9.6978 11.2424 11.2424 11.6321 11.6321 11.8747 11.8747 12.1870 12.1870 12.2317 12.2317 14.0476 14.0476 k = 0.3627-0.2094 0.2962 ( 4864 PWs) bands (ev): -66.7203 -66.7203 -36.5104 -36.5104 -35.3100 -35.3100 -35.3096 -35.3096 1.1992 1.1992 5.2082 5.2082 6.6082 6.6082 6.9877 6.9877 7.5975 7.5975 8.1071 8.1071 8.5368 8.5368 9.5479 9.5479 9.6597 9.6597 11.2295 11.2295 11.6190 11.6190 11.8547 11.8547 12.1394 12.1394 12.1810 12.1810 14.0274 14.0274 k = 0.3725-0.2151 0.3042 ( 4856 PWs) bands (ev): -66.7195 -66.7195 -36.5104 -36.5104 -35.3100 -35.3100 -35.3096 -35.3096 1.2445 1.2445 5.1980 5.1980 6.6251 6.6251 7.0002 7.0002 7.6026 7.6026 8.1027 8.1027 8.4834 8.4834 9.5182 9.5182 9.6229 9.6229 11.2138 11.2138 11.6066 11.6066 11.8389 11.8389 12.0977 12.0977 12.1360 12.1360 14.0103 14.0103 k = 0.3824-0.2208 0.3122 ( 4848 PWs) bands (ev): -66.7187 -66.7187 -36.5104 -36.5104 -35.3100 -35.3100 -35.3096 -35.3096 1.2876 1.2876 5.1902 5.1902 6.6418 6.6418 7.0099 7.0099 7.6092 7.6092 8.0914 8.0914 8.4395 8.4395 9.4893 9.4894 9.5866 9.5866 11.1996 11.1996 11.5953 11.5953 11.8240 11.8240 12.0583 12.0583 12.0933 12.0933 13.9962 13.9962 k = 0.3922-0.2264 0.3202 ( 4848 PWs) bands (ev): -66.7187 -66.7187 -36.5104 -36.5104 -35.3100 -35.3100 -35.3096 -35.3096 1.3284 1.3284 5.1844 5.1844 6.6582 6.6582 7.0165 7.0165 7.6168 7.6168 8.0720 8.0720 8.4061 8.4061 9.4614 9.4614 9.5509 9.5509 11.1846 11.1846 11.5821 11.5821 11.8105 11.8105 12.0198 12.0198 12.0513 12.0513 13.9844 13.9844 k = 0.4020-0.2321 0.3282 ( 4848 PWs) bands (ev): -66.7187 -66.7187 -36.5104 -36.5104 -35.3100 -35.3100 -35.3096 -35.3096 1.3665 1.3665 5.1806 5.1806 6.6745 6.6745 7.0196 7.0196 7.6257 7.6257 8.0454 8.0454 8.3836 8.3836 9.4348 9.4348 9.5163 9.5163 11.1724 11.1724 11.5706 11.5706 11.7971 11.7971 11.9834 11.9834 12.0113 12.0113 13.9747 13.9747 k = 0.4118-0.2377 0.3362 ( 4848 PWs) bands (ev): -66.7187 -66.7187 -36.5104 -36.5104 -35.3100 -35.3100 -35.3096 -35.3096 1.4019 1.4019 5.1786 5.1786 6.6907 6.6907 7.0191 7.0191 7.6355 7.6355 8.0134 8.0134 8.3701 8.3701 9.4103 9.4103 9.4838 9.4838 11.1594 11.1594 11.5585 11.5585 11.7867 11.7867 11.9518 11.9518 11.9762 11.9762 13.9668 13.9668 k = 0.4216-0.2434 0.3442 ( 4864 PWs) bands (ev): -66.7203 -66.7203 -36.5104 -36.5104 -35.3101 -35.3101 -35.3096 -35.3096 1.4341 1.4341 5.1780 5.1780 6.7069 6.7069 7.0148 7.0148 7.6459 7.6459 7.9786 7.9786 8.3632 8.3632 9.3866 9.3866 9.4523 9.4523 11.1459 11.1459 11.5449 11.5449 11.7750 11.7750 11.9160 11.9160 11.9368 11.9368 13.9603 13.9603 k = 0.4314-0.2491 0.3522 ( 4852 PWs) bands (ev): -66.7191 -66.7191 -36.5104 -36.5104 -35.3101 -35.3101 -35.3096 -35.3096 1.4632 1.4632 5.1786 5.1786 6.7235 6.7235 7.0070 7.0070 7.6573 7.6573 7.9445 7.9445 8.3609 8.3609 9.3669 9.3669 9.4248 9.4248 11.1393 11.1393 11.5367 11.5367 11.7675 11.7675 11.8959 11.8959 11.9137 11.9137 13.9554 13.9554 k = 0.4412-0.2547 0.3602 ( 4848 PWs) bands (ev): -66.7187 -66.7187 -36.5104 -36.5104 -35.3101 -35.3101 -35.3096 -35.3096 1.4887 1.4887 5.1800 5.1800 6.7404 6.7404 6.9959 6.9959 7.6690 7.6690 7.9121 7.9121 8.3612 8.3612 9.3492 9.3492 9.3998 9.3998 11.1317 11.1317 11.5285 11.5285 11.7562 11.7562 11.8777 11.8777 11.8927 11.8927 13.9515 13.9515 k = 0.4510-0.2604 0.3682 ( 4840 PWs) bands (ev): -66.7179 -66.7179 -36.5104 -36.5104 -35.3100 -35.3100 -35.3096 -35.3096 1.5107 1.5107 5.1821 5.1821 6.7575 6.7575 6.9819 6.9819 7.6808 7.6808 7.8827 7.8827 8.3628 8.3628 9.3339 9.3339 9.3776 9.3776 11.1236 11.1236 11.5210 11.5210 11.7590 11.7590 11.8615 11.8615 11.8741 11.8741 13.9485 13.9485 k = 0.4608-0.2660 0.3762 ( 4840 PWs) bands (ev): -66.7179 -66.7179 -36.5104 -36.5104 -35.3100 -35.3100 -35.3096 -35.3096 1.5288 1.5288 5.1843 5.1843 6.7749 6.7749 6.9656 6.9656 7.6924 7.6924 7.8568 7.8568 8.3651 8.3651 9.3210 9.3210 9.3587 9.3587 11.1168 11.1168 11.5145 11.5145 11.7537 11.7537 11.8472 11.8472 11.8576 11.8576 13.9462 13.9462 k = 0.4706-0.2717 0.3842 ( 4852 PWs) bands (ev): -66.7191 -66.7191 -36.5104 -36.5104 -35.3101 -35.3101 -35.3096 -35.3096 1.5430 1.5430 5.1863 5.1863 6.7919 6.7919 6.9483 6.9483 7.7034 7.7034 7.8344 7.8344 8.3673 8.3673 9.3108 9.3108 9.3433 9.3433 11.1058 11.1058 11.5062 11.5062 11.7466 11.7466 11.8339 11.8339 11.8428 11.8428 13.9445 13.9445 k = 0.4804-0.2774 0.3922 ( 4860 PWs) bands (ev): -66.7199 -66.7199 -36.5104 -36.5104 -35.3101 -35.3101 -35.3096 -35.3096 1.5532 1.5532 5.1880 5.1880 6.8080 6.8080 6.9315 6.9315 7.7133 7.7133 7.8170 7.8170 8.3692 8.3692 9.3035 9.3035 9.3320 9.3320 11.1019 11.1019 11.5020 11.5020 11.7374 11.7374 11.8237 11.8237 11.8306 11.8306 13.9433 13.9433 k = 0.4902-0.2830 0.4002 ( 4864 PWs) bands (ev): -66.7203 -66.7203 -36.5104 -36.5104 -35.3101 -35.3101 -35.3096 -35.3096 1.5593 1.5593 5.1892 5.1892 6.8207 6.8207 6.9181 6.9181 7.7207 7.7207 7.8048 7.8048 8.3705 8.3705 9.2991 9.2991 9.3252 9.3252 11.0997 11.0997 11.4978 11.4978 11.7348 11.7348 11.8179 11.8179 11.8243 11.8243 13.9427 13.9427 k = 0.5000-0.2887 0.4082 ( 4880 PWs) bands (ev): -66.7219 -66.7219 -36.5105 -36.5105 -35.3102 -35.3102 -35.3097 -35.3097 1.5614 1.5614 5.1896 5.1896 6.8257 6.8257 6.9125 6.9125 7.7234 7.7234 7.8003 7.8003 8.3709 8.3709 9.2971 9.2971 9.3225 9.3225 11.0952 11.0952 11.4955 11.4955 11.7292 11.7292 11.8096 11.8096 11.8157 11.8157 13.9423 13.9423 k = 0.5000-0.2887 0.4082 ( 4880 PWs) bands (ev): -66.7219 -66.7219 -36.5105 -36.5105 -35.3102 -35.3102 -35.3097 -35.3097 1.5614 1.5614 5.1896 5.1896 6.8257 6.8257 6.9125 6.9125 7.7234 7.7234 7.8003 7.8003 8.3709 8.3709 9.2971 9.2971 9.3225 9.3225 11.0952 11.0952 11.4955 11.4955 11.7292 11.7292 11.8096 11.8096 11.8157 11.8157 13.9423 13.9423 k = 0.5000-0.2776 0.4161 ( 4860 PWs) bands (ev): -66.7199 -66.7199 -36.5104 -36.5104 -35.3101 -35.3101 -35.3096 -35.3096 1.5596 1.5634 5.1878 5.1936 6.8122 6.8385 6.8958 6.9293 7.7094 7.7309 7.7755 7.8300 8.3508 8.3893 9.2925 9.2939 9.3186 9.3340 11.1025 11.1028 11.4983 11.5046 11.7292 11.7396 11.8107 11.8155 11.8176 11.8285 13.9394 13.9553 k = 0.5000-0.2665 0.4240 ( 4860 PWs) bands (ev): -66.7199 -66.7199 -36.5105 -36.5104 -35.3102 -35.3101 -35.3096 -35.3096 1.5581 1.5656 5.1884 5.2000 6.7971 6.8497 6.8787 6.9460 7.6819 7.7358 7.7590 7.8576 8.3297 8.4050 9.2771 9.2914 9.3125 9.3537 11.1082 11.1088 11.4955 11.5080 11.7231 11.7429 11.8065 11.8113 11.8222 11.8345 13.9463 13.9780 k = 0.5000-0.2554 0.4318 ( 4854 PWs) bands (ev): -66.7193 -66.7193 -36.5105 -36.5104 -35.3101 -35.3101 -35.3096 -35.3096 1.5568 1.5680 5.1912 5.2087 6.7807 6.8596 6.8613 6.9631 7.6417 7.7401 7.7511 7.8827 8.3083 8.4173 9.2543 9.2944 9.3010 9.3789 11.1199 11.1211 11.4937 11.5125 11.7179 11.7448 11.8009 11.8158 11.8299 11.8420 13.9632 14.0104 k = 0.5000-0.2443 0.4397 ( 4854 PWs) bands (ev): -66.7193 -66.7193 -36.5105 -36.5104 -35.3102 -35.3101 -35.3096 -35.3095 1.5557 1.5706 5.1964 5.2197 6.7625 6.8438 6.8681 6.9806 7.5933 7.7444 7.7473 7.9051 8.2870 8.4256 9.2251 9.2827 9.3042 9.4076 11.1321 11.1343 11.4917 11.5164 11.7118 11.7444 11.7929 11.8194 11.8350 11.8473 13.9901 14.0523 k = 0.5000-0.2332 0.4475 ( 4860 PWs) bands (ev): -66.7199 -66.7199 -36.5105 -36.5104 -35.3102 -35.3101 -35.3096 -35.3096 1.5548 1.5733 5.2038 5.2330 6.7423 6.8264 6.8751 6.9988 7.5394 7.7452 7.7490 7.9249 8.2660 8.4296 9.1909 9.2587 9.3205 9.4389 11.1421 11.1453 11.4894 11.5199 11.7042 11.7406 11.7832 11.8247 11.8395 11.8513 14.0269 14.1037 k = 0.5000-0.2221 0.4554 ( 4868 PWs) bands (ev): -66.7207 -66.7206 -36.5105 -36.5104 -35.3102 -35.3101 -35.3097 -35.3096 1.5542 1.5762 5.2134 5.2486 6.7197 6.8095 6.8807 7.0176 7.4811 7.7439 7.7543 7.9422 8.2453 8.4294 9.1527 9.2293 9.3427 9.4716 11.1546 11.1591 11.4864 11.5221 11.6993 11.7366 11.7699 11.8317 11.8401 11.8546 14.0738 14.1645 k = 0.5000-0.2110 0.4632 ( 4864 PWs) bands (ev): -66.7202 -66.7202 -36.5105 -36.5104 -35.3102 -35.3100 -35.3097 -35.3096 1.5538 1.5793 5.2252 5.2665 6.6945 6.7934 6.8852 7.0372 7.4199 7.7433 7.7605 7.9579 8.2248 8.4255 9.1119 9.1955 9.3707 9.5061 11.1732 11.1794 11.4858 11.5267 11.6956 11.7325 11.7625 11.8427 11.8443 11.8624 14.1309 14.2346 k = 0.5000-0.1999 0.4711 ( 4870 PWs) bands (ev): -66.7208 -66.7208 -36.5105 -36.5104 -35.3102 -35.3100 -35.3097 -35.3096 1.5535 1.5824 5.2392 5.2867 6.6663 6.7784 6.8885 7.0572 7.3561 7.7428 7.7674 7.9717 8.2042 8.4184 9.0688 9.1575 9.4030 9.5409 11.1926 11.2006 11.4832 11.5289 11.6889 11.7237 11.7526 11.8438 11.8489 11.8661 14.1976 14.3135 k = 0.5000-0.1887 0.4789 ( 4862 PWs) bands (ev): -66.7200 -66.7200 -36.5105 -36.5104 -35.3102 -35.3100 -35.3097 -35.3096 1.5534 1.5857 5.2553 5.3091 6.6355 6.7645 6.8910 7.0775 7.2912 7.7428 7.7754 7.9845 8.1834 8.4087 9.0250 9.1169 9.4389 9.5764 11.2155 11.2255 11.4840 11.5342 11.6867 11.7181 11.7482 11.8473 11.8595 11.8739 14.2742 14.4014 k = 0.5000-0.1776 0.4868 ( 4858 PWs) bands (ev): -66.7196 -66.7196 -36.5105 -36.5103 -35.3102 -35.3100 -35.3097 -35.3096 1.5535 1.5890 5.2735 5.3337 6.6020 6.7516 6.8926 7.0962 7.2271 7.7428 7.7843 7.9963 8.1618 8.3970 8.9810 9.0738 9.4772 9.6118 11.2367 11.2485 11.4845 11.5395 11.6810 11.7127 11.7419 11.8521 11.8679 11.8791 14.3603 14.4978 k = 0.5000-0.1665 0.4946 ( 4858 PWs) bands (ev): -66.7196 -66.7196 -36.5105 -36.5103 -35.3102 -35.3100 -35.3097 -35.3096 1.5537 1.5923 5.2937 5.3605 6.5660 6.7397 6.8934 7.1031 7.1745 7.7428 7.7943 8.0070 8.1393 8.3838 8.9375 9.0291 9.5168 9.6463 11.2570 11.2707 11.4852 11.5440 11.6746 11.7041 11.7338 11.8538 11.8756 11.8831 14.4555 14.6023 k = 0.5000-0.1554 0.5025 ( 4862 PWs) bands (ev): -66.7199 -66.7199 -36.5105 -36.5103 -35.3102 -35.3099 -35.3097 -35.3096 1.5541 1.5955 5.3159 5.3894 6.5279 6.7287 6.8935 7.0645 7.1678 7.7428 7.8052 8.0167 8.1155 8.3697 8.8954 8.9834 9.5569 9.6797 11.2742 11.2896 11.4862 11.5481 11.6668 11.6939 11.7245 11.8542 11.8826 11.8863 14.5596 14.7147 k = 0.5000-0.1443 0.5103 ( 4866 PWs) bands (ev): -66.7203 -66.7203 -36.5106 -36.5103 -35.3102 -35.3099 -35.3098 -35.3096 1.5545 1.5988 5.3400 5.4203 6.4877 6.7186 6.8929 7.0009 7.1868 7.7428 7.8172 8.0258 8.0901 8.3549 8.8553 8.9373 9.5967 9.7119 11.2921 11.3092 11.4854 11.5507 11.6589 11.6857 11.7156 11.8556 11.8882 11.8887 14.6722 14.8346 k = 0.5000-0.1332 0.5182 ( 4866 PWs) bands (ev): -66.7203 -66.7203 -36.5106 -36.5103 -35.3102 -35.3099 -35.3098 -35.3096 1.5550 1.6020 5.3658 5.4532 6.4460 6.7094 6.8902 6.9349 7.2111 7.7428 7.8302 8.0343 8.0631 8.3399 8.8179 8.8916 9.6357 9.7427 11.3110 11.3295 11.4864 11.5548 11.6512 11.6783 11.7072 11.8576 11.8916 11.8941 14.7929 14.9618 k = 0.5000-0.1221 0.5260 ( 4862 PWs) bands (ev): -66.7198 -66.7198 -36.5106 -36.5103 -35.3102 -35.3099 -35.3098 -35.3096 1.5556 1.6050 5.3934 5.4880 6.4031 6.7010 6.8578 6.8977 7.2374 7.7428 7.8442 8.0344 8.0422 8.3248 8.7835 8.8468 9.6732 9.7717 11.3347 11.3553 11.4878 11.5584 11.6457 11.6708 11.7001 11.8590 11.8928 11.8978 14.9212 15.0957 k = 0.5000-0.1110 0.5339 ( 4860 PWs) bands (ev): -66.7196 -66.7196 -36.5106 -36.5103 -35.3102 -35.3099 -35.3098 -35.3096 1.5562 1.6080 5.4225 5.5244 6.3592 6.6933 6.7917 6.8941 7.2653 7.7426 7.8594 8.0039 8.0493 8.3099 8.7524 8.8035 9.7089 9.7987 11.3542 11.3763 11.4900 11.5624 11.6380 11.6623 11.6911 11.8596 11.8959 11.9038 15.0568 15.2362 k = 0.5000-0.0999 0.5417 ( 4852 PWs) bands (ev): -66.7188 -66.7188 -36.5105 -36.5103 -35.3102 -35.3098 -35.3098 -35.3096 1.5569 1.6107 5.4531 5.5625 6.3148 6.6864 6.7246 6.8926 7.2942 7.7423 7.8753 7.9719 8.0557 8.2955 8.7248 8.7619 9.7424 9.8242 11.3749 11.3986 11.4953 11.5686 11.6315 11.6571 11.6834 11.8630 11.8979 11.9081 15.1990 15.3827 k = 0.5000-0.0888 0.5496 ( 4860 PWs) bands (ev): -66.7196 -66.7195 -36.5106 -36.5103 -35.3102 -35.3098 -35.3098 -35.3096 1.5575 1.6132 5.4848 5.6017 6.2701 6.6583 6.6802 6.8913 7.3241 7.7415 7.8919 7.9385 8.0608 8.2815 8.7002 8.7223 9.7729 9.8462 11.3918 11.4169 11.4970 11.5693 11.6211 11.6433 11.6715 11.8593 11.8965 11.9091 15.3474 15.5349 k = 0.5000-0.0777 0.5574 ( 4870 PWs) bands (ev): -66.7205 -66.7205 -36.5106 -36.5103 -35.3102 -35.3099 -35.3098 -35.3096 1.5581 1.6156 5.5174 5.6419 6.2256 6.5938 6.6746 6.8901 7.3548 7.7402 7.9041 7.9089 8.0648 8.2682 8.6789 8.6852 9.8005 9.8663 11.4031 11.4293 11.4993 11.5707 11.6095 11.6337 11.6593 11.8587 11.8933 11.9078 15.5014 15.6921 k = 0.5000-0.0666 0.5653 ( 4858 PWs) bands (ev): -66.7193 -66.7193 -36.5106 -36.5103 -35.3102 -35.3098 -35.3098 -35.3096 1.5587 1.6176 5.5506 5.6826 6.1821 6.5320 6.6700 6.8892 7.3865 7.7384 7.8700 7.9268 8.0676 8.2562 8.6522 8.6615 9.8253 9.8851 11.4218 11.4491 11.5073 11.5771 11.6027 11.6304 11.6524 11.8643 11.8956 11.9117 15.6608 15.8546 k = 0.5000-0.0555 0.5731 ( 4866 PWs) bands (ev): -66.7201 -66.7201 -36.5106 -36.5103 -35.3102 -35.3098 -35.3098 -35.3096 1.5591 1.6194 5.5836 5.7229 6.1399 6.4735 6.6659 6.8882 7.4187 7.7345 7.8369 7.9448 8.0682 8.2454 8.6227 8.6468 9.8462 9.8998 11.4359 11.4641 11.5100 11.5749 11.5914 11.6170 11.6393 11.8620 11.8941 11.9126 15.8245 16.0213 k = 0.5000-0.0444 0.5810 ( 4864 PWs) bands (ev): -66.7199 -66.7199 -36.5106 -36.5103 -35.3102 -35.3098 -35.3098 -35.3096 1.5596 1.6209 5.6156 5.7618 6.1003 6.4196 6.6627 6.8875 7.4512 7.7271 7.8078 7.9629 8.0666 8.2362 8.5977 8.6352 9.8637 9.9123 11.4521 11.4810 11.5145 11.5716 11.5877 11.6076 11.6319 11.8623 11.8942 11.9140 15.9921 16.1921 k = 0.5000-0.0333 0.5888 ( 4880 PWs) bands (ev): -66.7215 -66.7214 -36.5106 -36.5103 -35.3103 -35.3099 -35.3098 -35.3096 1.5599 1.6220 5.6451 5.7974 6.0644 6.3720 6.6601 6.8868 7.4832 7.7129 7.7861 7.9803 8.0623 8.2286 8.5769 8.6258 9.8770 9.9211 11.4620 11.4905 11.5150 11.5618 11.5812 11.5933 11.6205 11.8576 11.8887 11.9096 16.1616 16.3658 k = 0.5000-0.0222 0.5967 ( 4884 PWs) bands (ev): -66.7219 -66.7218 -36.5106 -36.5103 -35.3103 -35.3099 -35.3099 -35.3097 1.5602 1.6229 5.6701 5.8271 6.0350 6.3338 6.6582 6.8863 7.5135 7.6919 7.7740 7.9970 8.0556 8.2232 8.5620 8.6195 9.8867 9.9277 11.4743 11.4968 11.5234 11.5522 11.5790 11.5807 11.6146 11.8561 11.8882 11.9098 16.3302 16.5407 k = 0.5000-0.0111 0.6045 ( 4888 PWs) bands (ev): -66.7223 -66.7222 -36.5106 -36.5103 -35.3103 -35.3099 -35.3099 -35.3097 1.5603 1.6234 5.6874 5.8474 6.0151 6.3084 6.6570 6.8859 7.5385 7.6707 7.7684 8.0113 8.0472 8.2201 8.5530 8.6158 9.8927 9.9321 11.4828 11.4986 11.5343 11.5383 11.5646 11.5800 11.6122 11.8564 11.8884 11.9104 16.4860 16.7095 k = 0.5000-0.0000 0.6124 ( 4888 PWs) bands (ev): -66.7223 -66.7222 -36.5106 -36.5103 -35.3103 -35.3099 -35.3099 -35.3097 1.5604 1.6236 5.6936 5.8547 6.0079 6.2994 6.6567 6.8858 7.5493 7.6608 7.7669 8.0187 8.0418 8.2191 8.5499 8.6146 9.8947 9.9335 11.4868 11.4998 11.5349 11.5428 11.5561 11.5801 11.6112 11.8564 11.8884 11.9105 16.5710 16.8147 k = 0.5000-0.0000 0.6124 ( 4888 PWs) bands (ev): -66.7223 -66.7222 -36.5106 -36.5103 -35.3103 -35.3099 -35.3099 -35.3097 1.5604 1.6236 5.6936 5.8547 6.0079 6.2994 6.6567 6.8858 7.5493 7.6608 7.7669 8.0187 8.0418 8.2191 8.5499 8.6146 9.8947 9.9335 11.4868 11.4998 11.5349 11.5428 11.5561 11.5801 11.6112 11.8564 11.8884 11.9105 16.5710 16.8147 k = 0.4931 0.0120 0.6124 ( 4888 PWs) bands (ev): -66.7223 -66.7222 -36.5106 -36.5103 -35.3103 -35.3099 -35.3099 -35.3097 1.5600 1.6231 5.6897 5.8504 6.0118 6.3041 6.6572 6.8858 7.5415 7.6634 7.7618 8.0198 8.0498 8.2217 8.5504 8.6170 9.8935 9.9327 11.4788 11.5047 11.5348 11.5395 11.5607 11.5837 11.6129 11.8570 11.8886 11.9111 16.5160 16.7411 k = 0.4861 0.0241 0.6124 ( 4879 PWs) bands (ev): -66.7214 -66.7213 -36.5106 -36.5103 -35.3103 -35.3099 -35.3098 -35.3097 1.5588 1.6217 5.6789 5.8387 6.0229 6.3174 6.6588 6.8860 7.5207 7.6688 7.7465 8.0287 8.0685 8.2297 8.5509 8.6251 9.8901 9.9308 11.4680 11.5130 11.5271 11.5501 11.5682 11.5960 11.6216 11.8604 11.8915 11.9149 16.3961 16.6024 k = 0.4792 0.0361 0.6124 ( 4871 PWs) bands (ev): -66.7206 -66.7206 -36.5106 -36.5103 -35.3102 -35.3099 -35.3098 -35.3096 1.5571 1.6196 5.6628 5.8214 6.0395 6.3372 6.6612 6.8860 7.4918 7.6690 7.7275 8.0456 8.0934 8.2429 8.5507 8.6395 9.8841 9.9269 11.4566 11.5166 11.5212 11.5631 11.5804 11.6058 11.6327 11.8627 11.8952 11.9214 16.2532 16.4471 k = 0.4722 0.0481 0.6124 ( 4867 PWs) bands (ev): -66.7202 -66.7202 -36.5106 -36.5103 -35.3102 -35.3099 -35.3098 -35.3096 1.5548 1.6169 5.6435 5.8004 6.0602 6.3614 6.6639 6.8858 7.4583 7.6518 7.7185 8.0658 8.1217 8.2624 8.5498 8.6596 9.8754 9.9213 11.4480 11.5098 11.5267 11.5709 11.5944 11.6130 11.6467 11.8648 11.8975 11.9266 16.1008 16.2858 k = 0.4653 0.0601 0.6124 ( 4868 PWs) bands (ev): -66.7203 -66.7203 -36.5106 -36.5103 -35.3102 -35.3099 -35.3098 -35.3096 1.5522 1.6136 5.6223 5.7773 6.0837 6.3883 6.6667 6.8853 7.4224 7.6184 7.7209 8.0856 8.1503 8.2889 8.5497 8.6848 9.8639 9.9136 11.4381 11.5011 11.5314 11.5759 11.6065 11.6213 11.6606 11.8663 11.9004 11.9333 15.9449 16.1229 k = 0.4583 0.0722 0.6124 ( 4866 PWs) bands (ev): -66.7201 -66.7201 -36.5106 -36.5103 -35.3102 -35.3099 -35.3098 -35.3096 1.5494 1.6101 5.6006 5.7535 6.1091 6.4169 6.6692 6.8845 7.3857 7.5789 7.7270 8.1034 8.1768 8.3218 8.5517 8.7145 9.8499 9.9045 11.4289 11.4929 11.5401 11.5823 11.6171 11.6343 11.6775 11.8682 11.9041 11.9421 15.7892 15.9613 k = 0.4514 0.0842 0.6124 ( 4862 PWs) bands (ev): -66.7197 -66.7197 -36.5106 -36.5103 -35.3102 -35.3099 -35.3098 -35.3096 1.5464 1.6064 5.5791 5.7299 6.1359 6.4461 6.6713 6.8835 7.3489 7.5377 7.7336 8.1183 8.2006 8.3574 8.5582 8.7477 9.8336 9.8942 11.4241 11.4885 11.5469 11.5876 11.6248 11.6546 11.6960 11.8719 11.9069 11.9506 15.6366 15.8030 k = 0.4444 0.0962 0.6124 ( 4860 PWs) bands (ev): -66.7196 -66.7195 -36.5106 -36.5103 -35.3102 -35.3099 -35.3097 -35.3096 1.5433 1.6026 5.5583 5.7071 6.1636 6.4750 6.6724 6.8824 7.3125 7.4970 7.7400 8.1305 8.2220 8.3895 8.5728 8.7836 9.8150 9.8823 11.4176 11.4824 11.5584 11.5965 11.6301 11.6744 11.7125 11.8738 11.9099 11.9609 15.4890 15.6494 k = 0.4375 0.1083 0.6124 ( 4862 PWs) bands (ev): -66.7198 -66.7197 -36.5106 -36.5103 -35.3102 -35.3099 -35.3097 -35.3096 1.5403 1.5988 5.5386 5.6856 6.1917 6.5029 6.6723 6.8816 7.2770 7.4580 7.7460 8.1404 8.2416 8.4124 8.5989 8.8211 9.7943 9.8690 11.4103 11.4755 11.5692 11.6040 11.6340 11.6945 11.7275 11.8746 11.9126 11.9719 15.3483 15.5022 k = 0.4306 0.1203 0.6124 ( 4856 PWs) bands (ev): -66.7192 -66.7192 -36.5106 -36.5103 -35.3102 -35.3099 -35.3097 -35.3096 1.5374 1.5951 5.5205 5.6659 6.2203 6.5291 6.6713 6.8814 7.2423 7.4217 7.7514 8.1484 8.2599 8.4249 8.6359 8.8596 9.7722 9.8549 11.4069 11.4722 11.5822 11.6141 11.6407 11.7169 11.7444 11.8789 11.9172 11.9838 15.2170 15.3635 k = 0.4236 0.1323 0.6124 ( 4867 PWs) bands (ev): -66.7203 -66.7203 -36.5106 -36.5103 -35.3102 -35.3099 -35.3098 -35.3096 1.5347 1.5916 5.5041 5.6479 6.2488 6.5516 6.6698 6.8822 7.2082 7.3886 7.7561 8.1546 8.2769 8.4289 8.6793 8.8969 9.7484 9.8393 11.3990 11.4639 11.5913 11.6202 11.6424 11.7351 11.7556 11.8786 11.9163 11.9915 15.0958 15.2339 k = 0.4167 0.1443 0.6124 ( 4864 PWs) bands (ev): -66.7200 -66.7200 -36.5106 -36.5103 -35.3102 -35.3099 -35.3097 -35.3096 1.5322 1.5884 5.4896 5.6321 6.2772 6.5684 6.6701 6.8846 7.1750 7.3599 7.7603 8.1596 8.2928 8.4280 8.7254 8.9333 9.7251 9.8246 11.3954 11.4599 11.6042 11.6303 11.6466 11.7577 11.7683 11.8813 11.9196 12.0041 14.9875 15.1160 k = 0.4097 0.1564 0.6124 ( 4866 PWs) bands (ev): -66.7202 -66.7202 -36.5106 -36.5103 -35.3102 -35.3099 -35.3097 -35.3096 1.5300 1.5856 5.4771 5.6186 6.3051 6.5762 6.6745 6.8888 7.1426 7.3356 7.7638 8.1636 8.3077 8.4240 8.7702 8.9669 9.7020 9.8101 11.3919 11.4556 11.6117 11.6363 11.6495 11.7768 11.7786 11.8833 11.9227 12.0163 14.8931 15.0110 k = 0.4028 0.1684 0.6124 ( 4870 PWs) bands (ev): -66.7206 -66.7206 -36.5106 -36.5103 -35.3102 -35.3099 -35.3098 -35.3096 1.5282 1.5832 5.4668 5.6073 6.3319 6.5742 6.6837 6.8950 7.1114 7.3159 7.7667 8.1666 8.3214 8.4182 8.8110 8.9965 9.6799 9.7960 11.3891 11.4525 11.6178 11.6403 11.6510 11.7845 11.7977 11.8845 11.9242 12.0257 14.8143 14.9207 k = 0.3958 0.1804 0.6124 ( 4870 PWs) bands (ev): -66.7206 -66.7206 -36.5106 -36.5103 -35.3102 -35.3099 -35.3098 -35.3096 1.5267 1.5813 5.4587 5.5985 6.3568 6.5655 6.6952 6.9034 7.0822 7.3009 7.7689 8.1690 8.3339 8.4114 8.8459 9.0211 9.6609 9.7840 11.3879 11.4508 11.6240 11.6456 11.6536 11.7903 11.8141 11.8865 11.9270 12.0339 14.7524 14.8473 k = 0.3889 0.1925 0.6124 ( 4873 PWs) bands (ev): -66.7209 -66.7209 -36.5106 -36.5103 -35.3102 -35.3099 -35.3098 -35.3096 1.5256 1.5799 5.4528 5.5922 6.3782 6.5539 6.7056 6.9132 7.0567 7.2905 7.7705 8.1706 8.3449 8.4043 8.8724 9.0390 9.6459 9.7747 11.3856 11.4486 11.6280 11.6486 11.6553 11.7946 11.8282 11.8869 11.9263 12.0389 14.7081 14.7926 k = 0.3819 0.2045 0.6124 ( 4869 PWs) bands (ev): -66.7205 -66.7205 -36.5106 -36.5103 -35.3102 -35.3099 -35.3098 -35.3096 1.5250 1.5791 5.4493 5.5884 6.3936 6.5440 6.7126 6.9222 7.0380 7.2843 7.7715 8.1716 8.3532 8.3982 8.8894 9.0505 9.6368 9.7694 11.3851 11.4479 11.6325 11.6528 11.6575 11.7982 11.8393 11.8884 11.9281 12.0443 14.6817 14.7587 k = 0.3750 0.2165 0.6124 ( 4882 PWs) bands (ev): -66.7218 -66.7218 -36.5106 -36.5103 -35.3102 -35.3100 -35.3098 -35.3096 1.5248 1.5788 5.4481 5.5871 6.3993 6.5398 6.7150 6.9260 7.0306 7.2822 7.7717 8.1717 8.3564 8.3955 8.8949 9.0539 9.6323 9.7661 11.3826 11.4451 11.6289 11.6489 11.6546 11.7952 11.8385 11.8854 11.9245 12.0421 14.6727 14.7468 k = 0.3750 0.2165 0.6124 ( 4882 PWs) bands (ev): -66.7218 -66.7218 -36.5106 -36.5103 -35.3102 -35.3100 -35.3098 -35.3096 1.5248 1.5788 5.4481 5.5871 6.3993 6.5398 6.7150 6.9260 7.0306 7.2822 7.7717 8.1717 8.3564 8.3955 8.8949 9.0539 9.6323 9.7661 11.3826 11.4451 11.6289 11.6489 11.6546 11.7952 11.8385 11.8854 11.9245 12.0421 14.6727 14.7468 k = 0.3681 0.2125 0.6010 ( 4872 PWs) bands (ev): -66.7208 -66.7208 -36.5106 -36.5103 -35.3102 -35.3099 -35.3098 -35.3096 1.5173 1.5725 5.4695 5.6194 6.3659 6.4891 6.6964 6.9154 7.0151 7.2667 7.7739 8.1913 8.3547 8.4063 8.9060 9.0368 9.6618 9.7952 11.3704 11.4373 11.6514 11.6790 11.6810 11.8001 11.8449 11.9062 11.9712 12.0904 14.7034 14.7727 k = 0.3611 0.2085 0.5897 ( 4872 PWs) bands (ev): -66.7208 -66.7208 -36.5106 -36.5103 -35.3102 -35.3099 -35.3097 -35.3096 1.5084 1.5645 5.4892 5.6498 6.3336 6.4364 6.6811 6.9089 6.9966 7.2568 7.7784 8.2050 8.3500 8.4233 8.9217 9.0207 9.6901 9.8229 11.3578 11.4283 11.6613 11.6984 11.7083 11.8023 11.8500 11.9230 12.0281 12.1442 14.7300 14.7945 k = 0.3542 0.2045 0.5784 ( 4868 PWs) bands (ev): -66.7204 -66.7204 -36.5106 -36.5103 -35.3102 -35.3099 -35.3097 -35.3095 1.4980 1.5546 5.5066 5.6774 6.3036 6.3849 6.6684 6.9060 6.9758 7.2522 7.7854 8.2135 8.3430 8.4464 8.9415 9.0061 9.7187 9.8506 11.3449 11.4186 11.6737 11.7145 11.7352 11.8076 11.8563 11.9414 12.0943 12.2055 14.7533 14.8129 k = 0.3472 0.2005 0.5670 ( 4860 PWs) bands (ev): -66.7196 -66.7196 -36.5106 -36.5103 -35.3102 -35.3099 -35.3097 -35.3095 1.4858 1.5427 5.5212 5.7009 6.2768 6.3369 6.6577 6.9065 6.9535 7.2521 7.7947 8.2177 8.3339 8.4741 8.9650 8.9935 9.7471 9.8779 11.3367 11.4124 11.6879 11.7265 11.7591 11.8155 11.8640 11.9615 12.1667 12.2728 14.7739 14.8285 k = 0.3403 0.1965 0.5557 ( 4856 PWs) bands (ev): -66.7192 -66.7192 -36.5105 -36.5103 -35.3102 -35.3099 -35.3097 -35.3095 1.4718 1.5287 5.5324 5.7190 6.2539 6.2942 6.6489 6.9103 6.9303 7.2559 7.8065 8.2188 8.3228 8.5044 8.9827 8.9912 9.7754 9.9051 11.3263 11.4038 11.7020 11.7367 11.7797 11.8233 11.8722 11.9811 12.2438 12.3460 14.7909 14.8405 k = 0.3333 0.1925 0.5443 ( 4862 PWs) bands (ev): -66.7198 -66.7198 -36.5106 -36.5103 -35.3102 -35.3099 -35.3097 -35.3095 1.4558 1.5123 5.5399 5.7304 6.2358 6.2584 6.6419 6.9069 6.9175 7.2628 7.8206 8.2180 8.3101 8.5355 8.9741 9.0197 9.8031 9.9313 11.3098 11.3883 11.7157 11.7424 11.7968 11.8322 11.8788 11.9996 12.3238 12.4224 14.8048 14.8491 k = 0.3264 0.1884 0.5330 ( 4856 PWs) bands (ev): -66.7192 -66.7192 -36.5105 -36.5103 -35.3101 -35.3099 -35.3096 -35.3095 1.4377 1.4936 5.5437 5.7343 6.2229 6.2306 6.6368 6.8836 6.9283 7.2723 7.8375 8.2161 8.2962 8.5662 8.9691 9.0501 9.8316 9.9584 11.2986 11.3778 11.7325 11.7509 11.8148 11.8462 11.8927 12.0221 12.4079 12.5044 14.8163 14.8551 k = 0.3194 0.1844 0.5217 ( 4852 PWs) bands (ev): -66.7189 -66.7188 -36.5105 -36.5102 -35.3101 -35.3099 -35.3096 -35.3095 1.4174 1.4724 5.5440 5.7304 6.2105 6.2152 6.6336 6.8607 6.9428 7.2840 7.8571 8.2137 8.2816 8.5950 8.9686 9.0819 9.8594 9.9846 11.2923 11.3705 11.7488 11.7566 11.8310 11.8582 11.9049 12.0471 12.4929 12.5883 14.8262 14.8592 k = 0.3125 0.1804 0.5103 ( 4852 PWs) bands (ev): -66.7189 -66.7188 -36.5105 -36.5102 -35.3101 -35.3099 -35.3096 -35.3095 1.3949 1.4488 5.5412 5.7197 6.1972 6.2124 6.6321 6.8384 6.9611 7.2975 7.8791 8.2112 8.2665 8.6203 8.9729 9.1145 9.8867 10.0101 11.2876 11.3643 11.7602 11.7636 11.8464 11.8718 11.9167 12.0701 12.5792 12.6740 14.8338 14.8608 k = 0.3056 0.1764 0.4990 ( 4858 PWs) bands (ev): -66.7195 -66.7195 -36.5105 -36.5103 -35.3101 -35.3099 -35.3096 -35.3095 1.3701 1.4225 5.5361 5.7039 6.1888 6.2136 6.6323 6.8167 6.9834 7.3122 7.9034 8.2087 8.2515 8.6412 8.9831 9.1477 9.9125 10.0340 11.2874 11.3617 11.7605 11.7752 11.8603 11.8832 11.9270 12.0932 12.6642 12.7596 14.8398 14.8605 k = 0.2986 0.1724 0.4876 ( 4864 PWs) bands (ev): -66.7201 -66.7201 -36.5105 -36.5103 -35.3102 -35.3100 -35.3095 -35.3095 1.3429 1.3937 5.5298 5.6851 6.1837 6.2183 6.6340 6.7959 7.0098 7.3281 7.9294 8.2066 8.2370 8.6566 8.9999 9.1814 9.9393 10.0589 11.2810 11.3524 11.7628 11.7873 11.8775 11.9007 11.9414 12.1161 12.7524 12.8485 14.8437 14.8575 k = 0.2917 0.1684 0.4763 ( 4864 PWs) bands (ev): -66.7201 -66.7201 -36.5105 -36.5103 -35.3101 -35.3100 -35.3095 -35.3095 1.3134 1.3624 5.5230 5.6650 6.1801 6.2256 6.6368 6.7763 7.0402 7.3448 7.9563 8.2049 8.2248 8.6675 9.0230 9.2155 9.9662 10.0837 11.2834 11.3510 11.7647 11.7982 11.8983 11.9209 11.9567 12.1397 12.8420 12.9392 14.8467 14.8532 k = 0.2847 0.1644 0.4649 ( 4868 PWs) bands (ev): -66.7205 -66.7205 -36.5105 -36.5103 -35.3101 -35.3100 -35.3095 -35.3095 1.2817 1.3286 5.5166 5.6452 6.1769 6.2346 6.6403 6.7575 7.0744 7.3619 7.9820 8.2037 8.2170 8.6744 9.0518 9.2497 9.9922 10.1075 11.2866 11.3496 11.7650 11.8064 11.9206 11.9414 11.9732 12.1649 12.9300 13.0292 14.8473 14.8485 k = 0.2778 0.1604 0.4536 ( 4862 PWs) bands (ev): -66.7200 -66.7199 -36.5105 -36.5103 -35.3101 -35.3100 -35.3095 -35.3095 1.2477 1.2924 5.5114 5.6268 6.1734 6.2445 6.6441 6.7398 7.1119 7.3795 8.0034 8.2031 8.2169 8.6787 9.0858 9.2842 10.0191 10.1325 11.2942 11.3516 11.7678 11.8156 11.9490 11.9701 11.9945 12.1919 13.0188 13.1204 14.8402 14.8496 k = 0.2708 0.1564 0.4423 ( 4868 PWs) bands (ev): -66.7206 -66.7205 -36.5105 -36.5103 -35.3101 -35.3100 -35.3095 -35.3095 1.2115 1.2539 5.5077 5.6104 6.1693 6.2546 6.6477 6.7231 7.1521 7.3971 8.0159 8.2028 8.2287 8.6814 9.1232 9.3186 10.0439 10.1551 11.3024 11.3538 11.7661 11.8191 11.9763 11.9951 12.0140 12.2182 13.1041 13.2088 14.8318 14.8498 k = 0.2639 0.1524 0.4309 ( 4856 PWs) bands (ev): -66.7194 -66.7194 -36.5105 -36.5103 -35.3101 -35.3099 -35.3095 -35.3094 1.1733 1.2133 5.5062 5.5969 6.1646 6.2646 6.6513 6.7079 7.1946 7.4148 8.0182 8.2031 8.2546 8.6839 9.1646 9.3536 10.0716 10.1805 11.3162 11.3609 11.7693 11.8269 12.0081 12.0293 12.0421 12.2464 13.1944 13.3018 14.8226 14.8497 k = 0.2569 0.1483 0.4196 ( 4860 PWs) bands (ev): -66.7198 -66.7198 -36.5105 -36.5103 -35.3101 -35.3099 -35.3095 -35.3094 1.1332 1.1708 5.5070 5.5862 6.1592 6.2738 6.6540 6.6934 7.2382 7.4323 8.0109 8.2035 8.2928 8.6870 9.2076 9.3882 10.0964 10.2032 11.3268 11.3644 11.7678 11.8289 12.0353 12.0610 12.0713 12.2730 13.2785 13.3895 14.8123 14.8490 k = 0.2500 0.1443 0.4082 ( 4852 PWs) bands (ev): -66.7190 -66.7190 -36.5105 -36.5103 -35.3100 -35.3099 -35.3094 -35.3094 1.0913 1.1264 5.5104 5.5789 6.1534 6.2821 6.6562 6.6803 7.2825 7.4496 7.9977 8.2039 8.3408 8.6921 9.2531 9.4234 10.1236 10.2280 11.3417 11.3718 11.7703 11.8343 12.0615 12.0989 12.1099 12.3004 13.3644 13.4789 14.8016 14.8481 k = 0.2431 0.1403 0.3969 ( 4858 PWs) bands (ev): -66.7197 -66.7196 -36.5105 -36.5103 -35.3100 -35.3099 -35.3094 -35.3094 1.0477 1.0804 5.5164 5.5747 6.1470 6.2892 6.6572 6.6679 7.3264 7.4665 7.9803 8.2038 8.3954 8.7001 9.2998 9.4585 10.1471 10.2494 11.3552 11.3776 11.7669 11.8333 12.0851 12.1354 12.1496 12.3271 13.4430 13.5618 14.7905 14.8473 k = 0.2361 0.1363 0.3856 ( 4850 PWs) bands (ev): -66.7189 -66.7189 -36.5105 -36.5103 -35.3100 -35.3099 -35.3094 -35.3094 1.0028 1.0331 5.5251 5.5738 6.1406 6.2949 6.6567 6.6576 7.3696 7.4831 7.9610 8.2032 8.4556 8.7125 9.3488 9.4950 10.1724 10.2724 11.3748 11.3897 11.7666 11.8353 12.1110 12.1766 12.1965 12.3571 13.5227 13.6456 14.7794 14.8465 k = 0.2292 0.1323 0.3742 ( 4850 PWs) bands (ev): -66.7189 -66.7189 -36.5105 -36.5103 -35.3099 -35.3099 -35.3094 -35.3094 0.9567 0.9846 5.5364 5.5761 6.1340 6.2993 6.6463 6.6569 7.4111 7.4993 7.9403 8.2015 8.5199 8.7295 9.3987 9.5315 10.1969 10.2945 11.3896 11.3968 11.7652 11.8356 12.1353 12.2165 12.2447 12.3870 13.5981 13.7255 14.7684 14.8459 k = 0.2222 0.1283 0.3629 ( 4846 PWs) bands (ev): -66.7186 -66.7185 -36.5104 -36.5103 -35.3099 -35.3098 -35.3094 -35.3094 0.9095 0.9351 5.5504 5.5815 6.1276 6.3024 6.6367 6.6553 7.4505 7.5150 7.9190 8.1984 8.5876 8.7519 9.4497 9.5688 10.2213 10.3166 11.4078 11.4081 11.7641 11.8361 12.1595 12.2573 12.2971 12.4190 13.6708 13.8025 14.7579 14.8455 k = 0.2153 0.1243 0.3515 ( 4842 PWs) bands (ev): -66.7182 -66.7182 -36.5104 -36.5103 -35.3099 -35.3098 -35.3094 -35.3094 0.8616 0.8850 5.5667 5.5897 6.1213 6.3042 6.6278 6.6527 7.4873 7.5302 7.8975 8.1937 8.6577 8.7803 9.5016 9.6071 10.2452 10.3380 11.4219 11.4289 11.7623 11.8358 12.1842 12.2947 12.3505 12.4546 13.7392 13.8754 14.7479 14.8453 k = 0.2083 0.1203 0.3402 ( 4838 PWs) bands (ev): -66.7178 -66.7178 -36.5104 -36.5102 -35.3099 -35.3098 -35.3094 -35.3094 0.8130 0.8342 5.5853 5.6008 6.1153 6.3048 6.6195 6.6493 7.5213 7.5449 7.8761 8.1874 8.7304 8.8148 9.5535 9.6449 10.2702 10.3605 11.4315 11.4459 11.7629 11.8374 12.2068 12.3293 12.4081 12.4946 13.8046 13.9449 14.7387 14.8452 k = 0.2014 0.1163 0.3289 ( 4834 PWs) bands (ev): -66.7175 -66.7175 -36.5104 -36.5102 -35.3098 -35.3098 -35.3094 -35.3093 0.7640 0.7833 5.6060 5.6143 6.1097 6.3043 6.6116 6.6451 7.5523 7.5590 7.8552 8.1794 8.8044 8.8550 9.6061 9.6839 10.2945 10.3820 11.4438 11.4649 11.7637 11.8393 12.2276 12.3566 12.4674 12.5407 13.8662 14.0104 14.7302 14.8449 k = 0.1944 0.1123 0.3175 ( 4836 PWs) bands (ev): -66.7177 -66.7177 -36.5104 -36.5103 -35.3098 -35.3097 -35.3094 -35.3093 0.7149 0.7322 5.6286 5.6300 6.1044 6.3027 6.6038 6.6400 7.5725 7.5803 7.8347 8.1696 8.8797 8.9008 9.6592 9.7237 10.3165 10.4014 11.4560 11.4831 11.7610 11.8371 12.2471 12.3776 12.5289 12.5932 13.9201 14.0682 14.7225 14.8439 k = 0.1875 0.1083 0.3062 ( 4842 PWs) bands (ev): -66.7184 -66.7184 -36.5104 -36.5103 -35.3098 -35.3098 -35.3094 -35.3094 0.6657 0.6813 5.6479 5.6528 6.0994 6.3003 6.5962 6.6342 7.5852 7.6052 7.8149 8.1584 8.9517 8.9555 9.7123 9.7643 10.3370 10.4196 11.4685 11.5009 11.7562 11.8325 12.2651 12.3934 12.5922 12.6508 13.9673 14.1192 14.7156 14.8419 k = 0.1806 0.1042 0.2948 ( 4842 PWs) bands (ev): -66.7185 -66.7184 -36.5104 -36.5103 -35.3098 -35.3097 -35.3094 -35.3094 0.6168 0.6307 5.6675 5.6784 6.0949 6.2971 6.5889 6.6278 7.5974 7.6277 7.7962 8.1461 9.0078 9.0335 9.7666 9.8057 10.3564 10.4361 11.4817 11.5191 11.7533 11.8301 12.2802 12.4044 12.6637 12.7178 14.0114 14.1663 14.7093 14.8386 k = 0.1736 0.1002 0.2835 ( 4844 PWs) bands (ev): -66.7187 -66.7187 -36.5104 -36.5103 -35.3098 -35.3097 -35.3094 -35.3094 0.5683 0.5806 5.6887 5.7052 6.0909 6.2933 6.5816 6.6209 7.6088 7.6475 7.7785 8.1327 9.0680 9.1110 9.8201 9.8475 10.3766 10.4536 11.4944 11.5363 11.7506 11.8271 12.2949 12.4125 12.7348 12.7868 14.0492 14.2070 14.7034 14.8334 k = 0.1667 0.0962 0.2722 ( 4848 PWs) bands (ev): -66.7192 -66.7191 -36.5104 -36.5103 -35.3098 -35.3097 -35.3094 -35.3094 0.5204 0.5312 5.7111 5.7329 6.0874 6.2889 6.5745 6.6137 7.6195 7.6649 7.7620 8.1183 9.1314 9.1882 9.8730 9.8900 10.3957 10.4701 11.5075 11.5530 11.7473 11.8235 12.3080 12.4174 12.8073 12.8585 14.0815 14.2415 14.6975 14.8257 k = 0.1597 0.0922 0.2608 ( 4852 PWs) bands (ev): -66.7196 -66.7196 -36.5104 -36.5103 -35.3097 -35.3097 -35.3094 -35.3094 0.4732 0.4827 5.7346 5.7612 6.0843 6.2840 6.5676 6.6062 7.6295 7.6803 7.7468 8.1033 9.1984 9.2661 9.9254 9.9320 10.4144 10.4862 11.5181 11.5676 11.7441 11.8194 12.3187 12.4199 12.8843 12.9356 14.1083 14.2703 14.6915 14.8151 k = 0.1528 0.0882 0.2495 ( 4846 PWs) bands (ev): -66.7190 -66.7190 -36.5104 -36.5103 -35.3097 -35.3097 -35.3094 -35.3094 0.4269 0.4352 5.7589 5.7899 6.0818 6.2786 6.5610 6.5986 7.6388 7.6939 7.7332 8.0879 9.2686 9.3442 9.9767 9.9790 10.4335 10.5025 11.5326 11.5849 11.7435 11.8181 12.3313 12.4232 12.9640 13.0162 14.1312 14.2945 14.6857 14.8022 k = 0.1458 0.0842 0.2381 ( 4844 PWs) bands (ev): -66.7189 -66.7189 -36.5104 -36.5103 -35.3097 -35.3096 -35.3094 -35.3094 0.3817 0.3889 5.7836 5.8187 6.0797 6.2728 6.5546 6.5911 7.6472 7.7057 7.7209 8.0719 9.3407 9.4221 10.0211 10.0317 10.4511 10.5175 11.5461 11.6001 11.7412 11.8146 12.3404 12.4228 13.0460 13.0999 14.1486 14.3127 14.6790 14.7855 k = 0.1389 0.0802 0.2268 ( 4842 PWs) bands (ev): -66.7187 -66.7187 -36.5103 -36.5103 -35.3096 -35.3096 -35.3094 -35.3093 0.3378 0.3440 5.8086 5.8474 6.0781 6.2667 6.5487 6.5838 7.6548 7.7101 7.7161 8.0556 9.4142 9.4991 10.0657 10.0833 10.4681 10.5319 11.5599 11.6149 11.7391 11.8112 12.3480 12.4208 13.1286 13.1848 14.1614 14.3262 14.6711 14.7653 k = 0.1319 0.0762 0.2155 ( 4846 PWs) bands (ev): -66.7191 -66.7191 -36.5104 -36.5103 -35.3096 -35.3096 -35.3094 -35.3094 0.2952 0.3004 5.8336 5.8755 6.0769 6.2601 6.5434 6.5767 7.6614 7.7010 7.7250 8.0391 9.4881 9.5740 10.1097 10.1328 10.4823 10.5434 11.5719 11.6274 11.7357 11.8063 12.3540 12.4173 13.2101 13.2697 14.1697 14.3349 14.6616 14.7415 k = 0.1250 0.0722 0.2041 ( 4858 PWs) bands (ev): -66.7203 -66.7203 -36.5104 -36.5103 -35.3097 -35.3096 -35.3094 -35.3094 0.2540 0.2585 5.8583 5.9029 6.0761 6.2531 6.5386 6.5701 7.6667 7.6939 7.7326 8.0222 9.5618 9.6474 10.1503 10.1781 10.4963 10.5545 11.5788 11.6352 11.7312 11.7998 12.3569 12.4118 13.2911 13.3549 14.1738 14.3395 14.6493 14.7135 k = 0.1181 0.0682 0.1928 ( 4850 PWs) bands (ev): -66.7195 -66.7195 -36.5103 -36.5103 -35.3096 -35.3096 -35.3094 -35.3094 0.2145 0.2183 5.8826 5.9294 6.0758 6.2459 6.5348 6.5642 7.6702 7.6902 7.7395 8.0056 9.6381 9.7222 10.1927 10.2246 10.5123 10.5676 11.5940 11.6505 11.7322 11.7989 12.3606 12.4073 13.3747 13.4433 14.1763 14.3423 14.6360 14.6840 k = 0.1111 0.0642 0.1814 ( 4846 PWs) bands (ev): -66.7192 -66.7192 -36.5103 -36.5103 -35.3096 -35.3096 -35.3094 -35.3094 0.1767 0.1798 5.9061 5.9546 6.0759 6.2384 6.5319 6.5590 7.6706 7.6901 7.7452 7.9888 9.7132 9.7943 10.2341 10.2685 10.5294 10.5818 11.6059 11.6615 11.7319 11.7963 12.3635 12.4023 13.4552 13.5296 14.1755 14.3421 14.6202 14.6519 k = 0.1042 0.0601 0.1701 ( 4846 PWs) bands (ev): -66.7192 -66.7192 -36.5103 -36.5103 -35.3096 -35.3095 -35.3094 -35.3094 0.1407 0.1433 5.9288 5.9783 6.0764 6.2306 6.5300 6.5546 7.6692 7.6928 7.7501 7.9720 9.7875 9.8644 10.2737 10.3095 10.5436 10.5928 11.6167 11.6714 11.7309 11.7929 12.3651 12.3969 13.5328 13.6138 14.1722 14.3397 14.6020 14.6183 k = 0.0972 0.0561 0.1588 ( 4853 PWs) bands (ev): -66.7199 -66.7199 -36.5103 -36.5103 -35.3095 -35.3095 -35.3094 -35.3094 0.1066 0.1087 5.9503 6.0002 6.0772 6.2225 6.5290 6.5511 7.6676 7.6963 7.7540 7.9551 9.8595 9.9312 10.3112 10.3469 10.5556 10.6016 11.6245 11.6770 11.7290 11.7885 12.3653 12.3904 13.6061 13.6945 14.1669 14.3358 14.5813 14.5834 k = 0.0903 0.0521 0.1474 ( 4867 PWs) bands (ev): -66.7213 -66.7213 -36.5104 -36.5103 -35.3096 -35.3095 -35.3094 -35.3094 0.0745 0.0761 5.9705 6.0203 6.0782 6.2143 6.5291 6.5486 7.6664 7.6999 7.7569 7.9381 9.9285 9.9939 10.3462 10.3806 10.5672 10.6098 11.6289 11.6788 11.7240 11.7808 12.3646 12.3838 13.6741 13.7702 14.1603 14.3307 14.5483 14.5583 k = 0.0833 0.0481 0.1361 ( 4867 PWs) bands (ev): -66.7213 -66.7213 -36.5104 -36.5103 -35.3095 -35.3095 -35.3094 -35.3094 0.0445 0.0458 5.9894 6.0384 6.0797 6.2058 6.5304 6.5470 7.6666 7.7039 7.7594 7.9217 9.9971 10.0555 10.3818 10.4139 10.5800 10.6191 11.6385 11.6864 11.7236 11.7775 12.3644 12.3789 13.7381 13.8413 14.1548 14.3260 14.5153 14.5348 k = 0.0764 0.0441 0.1247 ( 4879 PWs) bands (ev): -66.7224 -66.7224 -36.5104 -36.5104 -35.3096 -35.3096 -35.3095 -35.3095 0.0166 0.0176 6.0067 6.0544 6.0814 6.1973 6.5325 6.5465 7.6677 7.7076 7.7609 7.9051 10.0600 10.1104 10.4138 10.4421 10.5909 10.6261 11.6446 11.6903 11.7195 11.7702 12.3627 12.3734 13.7944 13.9028 14.1509 14.3212 14.4833 14.5098 k = 0.0694 0.0401 0.1134 ( 4875 PWs) bands (ev): -66.7220 -66.7220 -36.5104 -36.5104 -35.3095 -35.3095 -35.3095 -35.3095 -0.0091 -0.0083 6.0226 6.0684 6.0835 6.1888 6.5355 6.5468 7.6701 7.7115 7.7621 7.8890 10.1216 10.1637 10.4483 10.4722 10.6052 10.6366 11.6535 11.6967 11.7201 11.7676 12.3614 12.3689 13.8449 13.9536 14.1533 14.3180 14.4545 14.4854 k = 0.0625 0.0361 0.1021 ( 4869 PWs) bands (ev): -66.7214 -66.7214 -36.5104 -36.5104 -35.3095 -35.3095 -35.3094 -35.3094 -0.0325 -0.0319 6.0370 6.0803 6.0860 6.1803 6.5391 6.5480 7.6738 7.7154 7.7628 7.8733 10.1795 10.2137 10.4822 10.5016 10.6173 10.6449 11.6626 11.7029 11.7225 11.7665 12.3594 12.3644 13.8881 13.9886 14.1652 14.3161 14.4287 14.4616 k = 0.0556 0.0321 0.0907 ( 4877 PWs) bands (ev): -66.7222 -66.7222 -36.5104 -36.5104 -35.3095 -35.3095 -35.3095 -35.3095 -0.0535 -0.0532 6.0498 6.0886 6.0901 6.1720 6.5432 6.5498 7.6781 7.7189 7.7626 7.8575 10.2286 10.2541 10.5140 10.5275 10.6258 10.6494 11.6692 11.7062 11.7185 11.7587 12.3561 12.3593 13.9220 14.0058 14.1867 14.3154 14.4057 14.4386 k = 0.0486 0.0281 0.0794 ( 4877 PWs) bands (ev): -66.7222 -66.7222 -36.5104 -36.5104 -35.3095 -35.3095 -35.3095 -35.3095 -0.0722 -0.0720 6.0611 6.0916 6.0982 6.1637 6.5474 6.5521 7.6836 7.7226 7.7621 7.8422 10.2719 10.2895 10.5459 10.5538 10.6357 10.6555 11.6776 11.7112 11.7181 11.7543 12.3524 12.3544 13.9484 14.0109 14.2147 14.3167 14.3862 14.4173 k = 0.0417 0.0241 0.0680 ( 4889 PWs) bands (ev): -66.7234 -66.7234 -36.5104 -36.5104 -35.3096 -35.3095 -35.3095 -35.3095 -0.0886 -0.0884 6.0711 6.0948 6.1044 6.1557 6.5515 6.5547 7.6898 7.7261 7.7609 7.8270 10.3052 10.3162 10.5727 10.5760 10.6433 10.6595 11.6817 11.7113 11.7145 11.7464 12.3481 12.3493 13.9669 14.0092 14.2428 14.3193 14.3695 14.3976 k = 0.0347 0.0200 0.0567 ( 4905 PWs) bands (ev): -66.7250 -66.7250 -36.5104 -36.5104 -35.3096 -35.3096 -35.3095 -35.3095 -0.1024 -0.1023 6.0797 6.0982 6.1091 6.1479 6.5554 6.5573 7.6969 7.7292 7.7590 7.8121 10.3316 10.3379 10.5959 10.5969 10.6484 10.6614 11.6837 11.7081 11.7096 11.7350 12.3439 12.3444 13.9794 14.0048 14.2685 14.3229 14.3562 14.3801 k = 0.0278 0.0160 0.0454 ( 4917 PWs) bands (ev): -66.7262 -66.7262 -36.5104 -36.5104 -35.3096 -35.3096 -35.3096 -35.3096 -0.1138 -0.1138 6.0874 6.1018 6.1123 6.1404 6.5589 6.5599 7.7048 7.7324 7.7567 7.7976 10.3522 10.3551 10.6170 10.6178 10.6537 10.6637 11.6862 11.7017 11.7078 11.7235 12.3398 12.3400 13.9870 14.0005 14.2901 14.3271 14.3461 14.3656 k = 0.0208 0.0120 0.0340 ( 4913 PWs) bands (ev): -66.7258 -66.7258 -36.5104 -36.5104 -35.3096 -35.3096 -35.3096 -35.3096 -0.1227 -0.1227 6.0944 6.1053 6.1142 6.1332 6.5617 6.5621 7.7140 7.7359 7.7544 7.7839 10.3699 10.3713 10.6395 10.6404 10.6590 10.6664 11.6915 11.7027 11.7082 11.7192 12.3364 12.3365 13.9915 13.9970 14.3075 14.3310 14.3393 14.3539 k = 0.0139 0.0080 0.0227 ( 4909 PWs) bands (ev): -66.7254 -66.7254 -36.5104 -36.5104 -35.3096 -35.3096 -35.3096 -35.3096 -0.1290 -0.1290 6.1009 6.1086 6.1149 6.1264 6.5638 6.5639 7.7239 7.7394 7.7519 7.7707 10.3818 10.3822 10.6560 10.6571 10.6643 10.6690 11.6973 11.7043 11.7086 11.7155 12.3336 12.3336 13.9931 13.9948 14.3201 14.3338 14.3351 14.3450 k = 0.0069 0.0040 0.0113 ( 4909 PWs) bands (ev): -66.7255 -66.7255 -36.5104 -36.5104 -35.3096 -35.3096 -35.3096 -35.3096 -0.1328 -0.1328 6.1071 6.1113 6.1146 6.1198 6.5650 6.5651 7.7346 7.7428 7.7490 7.7580 10.3879 10.3879 10.6654 10.6661 10.6672 10.6695 11.7023 11.7057 11.7080 11.7113 12.3318 12.3318 13.9934 13.9936 14.3286 14.3334 14.3348 14.3385 k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): -66.7255 -66.7255 -36.5104 -36.5104 -35.3096 -35.3096 -35.3096 -35.3096 -0.1341 -0.1341 6.1134 6.1134 6.1134 6.1134 6.5655 6.5655 7.7460 7.7460 7.7460 7.7460 10.3898 10.3898 10.6689 10.6689 10.6689 10.6689 11.7070 11.7070 11.7070 11.7070 12.3312 12.3312 13.9933 13.9933 14.3340 14.3340 14.3340 14.3340 k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): -66.7255 -66.7255 -36.5104 -36.5104 -35.3096 -35.3096 -35.3096 -35.3096 -0.1341 -0.1341 6.1134 6.1134 6.1134 6.1134 6.5655 6.5655 7.7460 7.7460 7.7460 7.7460 10.3898 10.3898 10.6689 10.6689 10.6689 10.6689 11.7070 11.7070 11.7070 11.7070 12.3312 12.3312 13.9933 13.9933 14.3340 14.3340 14.3340 14.3340 k = 0.0114 0.0066 0.0046 ( 4909 PWs) bands (ev): -66.7255 -66.7255 -36.5104 -36.5104 -35.3096 -35.3096 -35.3096 -35.3096 -0.1328 -0.1328 6.1070 6.1129 6.1129 6.1200 6.5650 6.5650 7.7342 7.7459 7.7459 7.7585 10.3879 10.3879 10.6656 10.6656 10.6672 10.6697 11.7022 11.7068 11.7068 11.7115 12.3318 12.3318 13.9935 13.9935 14.3290 14.3342 14.3342 14.3380 k = 0.0227 0.0131 0.0093 ( 4909 PWs) bands (ev): -66.7254 -66.7254 -36.5104 -36.5104 -35.3096 -35.3096 -35.3096 -35.3096 -0.1290 -0.1290 6.1008 6.1116 6.1116 6.1268 6.5638 6.5638 7.7232 7.7455 7.7455 7.7717 10.3819 10.3819 10.6560 10.6560 10.6647 10.6696 11.6971 11.7064 11.7064 11.7157 12.3336 12.3336 13.9941 13.9941 14.3231 14.3348 14.3348 14.3410 k = 0.0341 0.0197 0.0139 ( 4915 PWs) bands (ev): -66.7260 -66.7260 -36.5104 -36.5104 -35.3096 -35.3096 -35.3096 -35.3096 -0.1226 -0.1226 6.0948 6.1093 6.1093 6.1338 6.5619 6.5619 7.7129 7.7449 7.7449 7.7855 10.3694 10.3694 10.6369 10.6369 10.6609 10.6685 11.6912 11.7053 11.7053 11.7191 12.3364 12.3364 13.9947 13.9947 14.3165 14.3355 14.3355 14.3430 k = 0.0455 0.0262 0.0186 ( 4909 PWs) bands (ev): -66.7254 -66.7254 -36.5104 -36.5104 -35.3096 -35.3096 -35.3096 -35.3096 -0.1137 -0.1137 6.0892 6.1060 6.1060 6.1408 6.5592 6.5592 7.7036 7.7441 7.7441 7.8000 10.3553 10.3553 10.6195 10.6195 10.6569 10.6672 11.6873 11.7060 11.7060 11.7242 12.3401 12.3401 13.9957 13.9957 14.3091 14.3366 14.3366 14.3438 k = 0.0568 0.0328 0.0232 ( 4909 PWs) bands (ev): -66.7254 -66.7254 -36.5104 -36.5104 -35.3096 -35.3096 -35.3096 -35.3096 -0.1023 -0.1023 6.0839 6.1017 6.1017 6.1479 6.5560 6.5560 7.6952 7.7432 7.7432 7.8151 10.3327 10.3327 10.5953 10.5953 10.6485 10.6618 11.6843 11.7078 11.7078 11.7303 12.3441 12.3441 13.9964 13.9964 14.3009 14.3373 14.3373 14.3434 k = 0.0682 0.0394 0.0278 ( 4888 PWs) bands (ev): -66.7233 -66.7233 -36.5104 -36.5104 -35.3095 -35.3095 -35.3095 -35.3095 -0.0883 -0.0883 6.0790 6.0962 6.0962 6.1552 6.5525 6.5525 7.6881 7.7423 7.7423 7.8310 10.3082 10.3082 10.5752 10.5752 10.6456 10.6621 11.6855 11.7134 11.7134 11.7402 12.3485 12.3485 13.9973 13.9974 14.2924 14.3381 14.3381 14.3421 k = 0.0795 0.0459 0.0325 ( 4876 PWs) bands (ev): -66.7221 -66.7221 -36.5104 -36.5104 -35.3095 -35.3095 -35.3095 -35.3095 -0.0719 -0.0719 6.0745 6.0895 6.0895 6.1623 6.5486 6.5486 7.6818 7.7409 7.7409 7.8471 10.2728 10.2728 10.5522 10.5522 10.6402 10.6601 11.6841 11.7166 11.7166 11.7473 12.3524 12.3524 13.9975 13.9975 14.2832 14.3373 14.3373 14.3396 k = 0.0909 0.0525 0.0371 ( 4873 PWs) bands (ev): -66.7218 -66.7218 -36.5104 -36.5104 -35.3095 -35.3095 -35.3095 -35.3095 -0.0531 -0.0531 6.0702 6.0813 6.0813 6.1694 6.5447 6.5447 7.6763 7.7391 7.7391 7.8636 10.2249 10.2249 10.5280 10.5280 10.6325 10.6561 11.6810 11.7182 11.7182 11.7524 12.3552 12.3552 13.9965 13.9965 14.2736 14.3336 14.3336 14.3359 k = 0.1023 0.0590 0.0418 ( 4873 PWs) bands (ev): -66.7218 -66.7218 -36.5104 -36.5104 -35.3095 -35.3095 -35.3095 -35.3095 -0.0319 -0.0319 6.0664 6.0717 6.0717 6.1764 6.5409 6.5409 7.6715 7.7367 7.7367 7.8802 10.1686 10.1686 10.5076 10.5076 10.6252 10.6530 11.6736 11.7155 11.7155 11.7527 12.3569 12.3569 13.9945 13.9945 14.2634 14.3269 14.3269 14.3310 k = 0.1136 0.0656 0.0464 ( 4858 PWs) bands (ev): -66.7203 -66.7203 -36.5103 -36.5103 -35.3095 -35.3095 -35.3094 -35.3094 -0.0083 -0.0083 6.0606 6.0606 6.0629 6.1833 6.5374 6.5374 7.6684 7.7344 7.7344 7.8975 10.1078 10.1078 10.4896 10.4896 10.6166 10.6485 11.6736 11.7204 11.7204 11.7605 12.3581 12.3581 13.9918 13.9918 14.2534 14.3181 14.3181 14.3251 k = 0.1250 0.0722 0.0510 ( 4858 PWs) bands (ev): -66.7204 -66.7204 -36.5103 -36.5103 -35.3095 -35.3095 -35.3094 -35.3094 0.0175 0.0175 6.0478 6.0478 6.0598 6.1899 6.5342 6.5342 7.6659 7.7312 7.7312 7.9147 10.0376 10.0376 10.4713 10.4713 10.6053 10.6420 11.6671 11.7185 11.7185 11.7611 12.3570 12.3570 13.9872 13.9872 14.2424 14.3042 14.3042 14.3178 k = 0.1364 0.0787 0.0557 ( 4864 PWs) bands (ev): -66.7210 -66.7210 -36.5103 -36.5103 -35.3095 -35.3095 -35.3094 -35.3094 0.0456 0.0456 6.0333 6.0333 6.0571 6.1962 6.5317 6.5317 7.6643 7.7276 7.7276 7.9319 9.9615 9.9615 10.4528 10.4528 10.5916 10.6332 11.6583 11.7144 11.7144 11.7590 12.3541 12.3541 13.9808 13.9808 14.2308 14.2855 14.2855 14.3091 k = 0.1477 0.0853 0.0603 ( 4864 PWs) bands (ev): -66.7210 -66.7210 -36.5103 -36.5103 -35.3095 -35.3095 -35.3094 -35.3094 0.0758 0.0758 6.0171 6.0171 6.0548 6.2023 6.5298 6.5298 7.6641 7.7235 7.7235 7.9495 9.8807 9.8807 10.4367 10.4367 10.5787 10.6255 11.6521 11.7125 11.7125 11.7589 12.3492 12.3492 13.9730 13.9730 14.2191 14.2621 14.2621 14.2994 k = 0.1591 0.0919 0.0649 ( 4858 PWs) bands (ev): -66.7204 -66.7204 -36.5103 -36.5103 -35.3095 -35.3095 -35.3094 -35.3094 0.1081 0.1081 5.9991 5.9991 6.0530 6.2081 6.5288 6.5288 7.6653 7.7192 7.7192 7.9672 9.7962 9.7962 10.4218 10.4218 10.5655 10.6179 11.6492 11.7136 11.7136 11.7618 12.3424 12.3424 13.9638 13.9638 14.2075 14.2341 14.2341 14.2887 k = 0.1705 0.0984 0.0696 ( 4858 PWs) bands (ev): -66.7204 -66.7204 -36.5103 -36.5103 -35.3096 -35.3096 -35.3094 -35.3094 0.1424 0.1424 5.9794 5.9794 6.0515 6.2134 6.5286 6.5286 7.6674 7.7140 7.7140 7.9848 9.7083 9.7083 10.4070 10.4070 10.5512 10.6094 11.6433 11.7113 11.7113 11.7609 12.3333 12.3333 13.9528 13.9528 14.1953 14.2015 14.2015 14.2769 k = 0.1818 0.1050 0.0742 ( 4846 PWs) bands (ev): -66.7192 -66.7192 -36.5103 -36.5103 -35.3096 -35.3096 -35.3094 -35.3094 0.1786 0.1786 5.9581 5.9581 6.0505 6.2184 6.5294 6.5294 7.6711 7.7083 7.7083 8.0025 9.6190 9.6190 10.3956 10.3956 10.5398 10.6040 11.6406 11.7122 11.7122 11.7629 12.3230 12.3230 13.9413 13.9413 14.1656 14.1656 14.1843 14.2652 k = 0.1932 0.1115 0.0789 ( 4846 PWs) bands (ev): -66.7191 -66.7191 -36.5103 -36.5103 -35.3096 -35.3096 -35.3094 -35.3094 0.2166 0.2166 5.9351 5.9351 6.0499 6.2229 6.5309 6.5309 7.6757 7.7016 7.7016 8.0199 9.5271 9.5271 10.3817 10.3817 10.5243 10.5947 11.6352 11.7097 11.7097 11.7614 12.3095 12.3095 13.9269 13.9269 14.1264 14.1264 14.1718 14.2515 k = 0.2045 0.1181 0.0835 ( 4843 PWs) bands (ev): -66.7188 -66.7188 -36.5103 -36.5103 -35.3096 -35.3096 -35.3093 -35.3093 0.2562 0.2562 5.9107 5.9107 6.0497 6.2269 6.5334 6.5334 7.6816 7.6941 7.6941 8.0370 9.4353 9.4353 10.3684 10.3684 10.5086 10.5851 11.6308 11.7078 11.7078 11.7603 12.2946 12.2946 13.9110 13.9110 14.0861 14.0861 14.1592 14.2369 k = 0.2159 0.1247 0.0881 ( 4843 PWs) bands (ev): -66.7188 -66.7188 -36.5103 -36.5103 -35.3096 -35.3096 -35.3094 -35.3093 0.2975 0.2975 5.8849 5.8849 6.0498 6.2304 6.5367 6.5367 7.6854 7.6854 7.6886 8.0537 9.3437 9.3437 10.3549 10.3549 10.4918 10.5745 11.6245 11.7036 11.7036 11.7566 12.2784 12.2784 13.8932 13.8932 14.0453 14.0453 14.1462 14.2215 k = 0.2273 0.1312 0.0928 ( 4852 PWs) bands (ev): -66.7196 -66.7196 -36.5103 -36.5103 -35.3097 -35.3097 -35.3094 -35.3094 0.3401 0.3401 5.8578 5.8578 6.0504 6.2333 6.5407 6.5407 7.6757 7.6757 7.6969 8.0701 9.2496 9.2496 10.3399 10.3399 10.4731 10.5614 11.6186 11.6996 11.6996 11.7533 12.2567 12.2567 13.8723 13.8723 14.0022 14.0022 14.1328 14.2048 k = 0.2386 0.1378 0.0974 ( 4852 PWs) bands (ev): -66.7196 -66.7196 -36.5103 -36.5103 -35.3097 -35.3097 -35.3094 -35.3094 0.3840 0.3840 5.8297 5.8297 6.0514 6.2357 6.5455 6.5455 7.6646 7.6646 7.7064 8.0859 9.1580 9.1580 10.3280 10.3280 10.4568 10.5510 11.6145 11.6962 11.6962 11.7504 12.2346 12.2346 13.8502 13.8502 13.9617 13.9617 14.1197 14.1881 k = 0.2500 0.1443 0.1021 ( 4858 PWs) bands (ev): -66.7202 -66.7202 -36.5103 -36.5103 -35.3097 -35.3097 -35.3094 -35.3094 0.4291 0.4291 5.8005 5.8005 6.0527 6.2375 6.5510 6.5510 7.6521 7.6521 7.7169 8.1010 9.0675 9.0675 10.3151 10.3151 10.4386 10.5383 11.6102 11.6920 11.6920 11.7468 12.2093 12.2093 13.8249 13.8249 13.9228 13.9228 14.1054 14.1699 k = 0.2614 0.1509 0.1067 ( 4849 PWs) bands (ev): -66.7192 -66.7192 -36.5103 -36.5103 -35.3097 -35.3097 -35.3093 -35.3093 0.4751 0.4751 5.7705 5.7705 6.0545 6.2387 6.5572 6.5572 7.6381 7.6381 7.7291 8.1157 8.9806 8.9806 10.3062 10.3062 10.4247 10.5295 11.6086 11.6905 11.6905 11.7455 12.1851 12.1851 13.7994 13.7994 13.8887 13.8887 14.0939 14.1539 k = 0.2727 0.1575 0.1113 ( 4852 PWs) bands (ev): -66.7195 -66.7195 -36.5103 -36.5103 -35.3098 -35.3098 -35.3093 -35.3093 0.5218 0.5218 5.7397 5.7397 6.0567 6.2393 6.5638 6.5638 7.6221 7.6221 7.7421 8.1294 8.8956 8.8956 10.2959 10.2959 10.4086 10.5180 11.6046 11.6856 11.6856 11.7409 12.1568 12.1568 13.7701 13.7701 13.8569 13.8569 14.0806 14.1361 k = 0.2841 0.1640 0.1160 ( 4858 PWs) bands (ev): -66.7201 -66.7201 -36.5103 -36.5103 -35.3098 -35.3098 -35.3093 -35.3093 0.5691 0.5691 5.7084 5.7084 6.0591 6.2393 6.5709 6.5709 7.6041 7.6041 7.7561 8.1421 8.8143 8.8143 10.2855 10.2855 10.3924 10.5056 11.5993 11.6790 11.6790 11.7345 12.1275 12.1275 13.7396 13.7396 13.8281 13.8281 14.0673 14.1180 k = 0.2955 0.1706 0.1206 ( 4852 PWs) bands (ev): -66.7194 -66.7194 -36.5103 -36.5103 -35.3098 -35.3098 -35.3093 -35.3093 0.6167 0.6167 5.6767 5.6767 6.0621 6.2388 6.5786 6.5786 7.5840 7.5840 7.7712 8.1538 8.7382 8.7382 10.2776 10.2776 10.3783 10.4949 11.5991 11.6765 11.6765 11.7322 12.1000 12.1000 13.7100 13.7100 13.8022 13.8022 14.0545 14.1003 k = 0.3068 0.1771 0.1253 ( 4849 PWs) bands (ev): -66.7191 -66.7191 -36.5103 -36.5103 -35.3098 -35.3098 -35.3093 -35.3093 0.6644 0.6644 5.6446 5.6446 6.0653 6.2378 6.5866 6.5866 7.5618 7.5618 7.7873 8.1645 8.6662 8.6662 10.2704 10.2704 10.3651 10.4841 11.5976 11.6723 11.6723 11.7280 12.0705 12.0705 13.6806 13.6806 13.7784 13.7784 14.0423 14.0833 k = 0.3182 0.1837 0.1299 ( 4855 PWs) bands (ev): -66.7196 -66.7196 -36.5103 -36.5103 -35.3099 -35.3099 -35.3093 -35.3093 0.7119 0.7119 5.6125 5.6125 6.0688 6.2361 6.5947 6.5947 7.5372 7.5372 7.8040 8.1737 8.5990 8.5990 10.2626 10.2626 10.3508 10.4715 11.5939 11.6649 11.6649 11.7207 12.0398 12.0398 13.6521 13.6521 13.7545 13.7545 14.0284 14.0649 k = 0.3295 0.1903 0.1345 ( 4867 PWs) bands (ev): -66.7207 -66.7207 -36.5104 -36.5104 -35.3099 -35.3099 -35.3093 -35.3093 0.7590 0.7590 5.5803 5.5803 6.0725 6.2338 6.6031 6.6031 7.5103 7.5103 7.8215 8.1816 8.5363 8.5363 10.2557 10.2557 10.3378 10.4592 11.5890 11.6557 11.6557 11.7115 12.0042 12.0042 13.6247 13.6247 13.7317 13.7317 14.0150 14.0470 k = 0.3409 0.1968 0.1392 ( 4867 PWs) bands (ev): -66.7207 -66.7207 -36.5104 -36.5104 -35.3100 -35.3100 -35.3093 -35.3093 0.8053 0.8053 5.5484 5.5484 6.0767 6.2311 6.6118 6.6118 7.4815 7.4815 7.8399 8.1881 8.4802 8.4802 10.2503 10.2503 10.3267 10.4476 11.5884 11.6504 11.6504 11.7062 11.9737 11.9737 13.6002 13.6002 13.7108 13.7108 14.0027 14.0303 k = 0.3523 0.2034 0.1438 ( 4855 PWs) bands (ev): -66.7195 -66.7195 -36.5103 -36.5103 -35.3099 -35.3099 -35.3093 -35.3093 0.8506 0.8506 5.5171 5.5171 6.0813 6.2280 6.6208 6.6208 7.4511 7.4511 7.8590 8.1931 8.4306 8.4306 10.2466 10.2466 10.3173 10.4369 11.5929 11.6494 11.6494 11.7050 11.9492 11.9492 13.5784 13.5784 13.6914 13.6914 13.9910 14.0146 k = 0.3636 0.2099 0.1485 ( 4849 PWs) bands (ev): -66.7188 -66.7188 -36.5103 -36.5103 -35.3099 -35.3099 -35.3093 -35.3093 0.8946 0.8946 5.4864 5.4864 6.0861 6.2244 6.6299 6.6299 7.4193 7.4193 7.8786 8.1967 8.3857 8.3857 10.2435 10.2435 10.3094 10.4263 11.5960 11.6466 11.6466 11.7019 11.9206 11.9206 13.5580 13.5580 13.6735 13.6735 13.9803 14.0001 k = 0.3750 0.2165 0.1531 ( 4859 PWs) bands (ev): -66.7198 -66.7198 -36.5104 -36.5104 -35.3100 -35.3100 -35.3093 -35.3093 0.9368 0.9368 5.4565 5.4565 6.0911 6.2204 6.6388 6.6388 7.3865 7.3865 7.8984 8.1984 8.3453 8.3453 10.2392 10.2392 10.3011 10.4138 11.5955 11.6401 11.6401 11.6950 11.8850 11.8850 13.5388 13.5388 13.6551 13.6551 13.9686 13.9849 k = 0.3864 0.2231 0.1577 ( 4865 PWs) bands (ev): -66.7203 -66.7203 -36.5104 -36.5104 -35.3100 -35.3100 -35.3093 -35.3093 0.9770 0.9770 5.4278 5.4278 6.0963 6.2158 6.6476 6.6476 7.3536 7.3536 7.9185 8.1984 8.3110 8.3110 10.2357 10.2357 10.2942 10.4015 11.5930 11.6310 11.6310 11.6854 11.8599 11.8599 13.5222 13.5222 13.6381 13.6381 13.9573 13.9706 k = 0.3977 0.2296 0.1624 ( 4883 PWs) bands (ev): -66.7221 -66.7221 -36.5104 -36.5104 -35.3101 -35.3101 -35.3093 -35.3093 1.0147 1.0147 5.4004 5.4004 6.1016 6.2109 6.6561 6.6561 7.3210 7.3210 7.9387 8.1968 8.2806 8.2806 10.2323 10.2323 10.2877 10.3886 11.5890 11.6196 11.6196 11.6735 11.8280 11.8280 13.5067 13.5067 13.6212 13.6212 13.9452 13.9559 k = 0.4091 0.2362 0.1670 ( 4871 PWs) bands (ev): -66.7209 -66.7209 -36.5104 -36.5104 -35.3101 -35.3101 -35.3093 -35.3093 1.0498 1.0498 5.3751 5.3751 6.1074 6.2059 6.6650 6.6650 7.2897 7.2897 7.9593 8.1935 8.2555 8.2555 10.2311 10.2311 10.2850 10.3783 11.5961 11.6198 11.6198 11.6725 11.8094 11.8094 13.4941 13.4941 13.6085 13.6085 13.9371 13.9454 k = 0.4205 0.2427 0.1716 ( 4865 PWs) bands (ev): -66.7203 -66.7203 -36.5104 -36.5104 -35.3101 -35.3101 -35.3093 -35.3093 1.0817 1.0817 5.3518 5.3518 6.1133 6.2005 6.6733 6.6733 7.2601 7.2601 7.9798 8.1887 8.2342 8.2342 10.2305 10.2305 10.2836 10.3681 11.6016 11.6177 11.6177 11.6693 11.7893 11.7893 13.4828 13.4828 13.5971 13.5971 13.9295 13.9358 k = 0.4318 0.2493 0.1763 ( 4859 PWs) bands (ev): -66.7198 -66.7198 -36.5104 -36.5104 -35.3101 -35.3101 -35.3093 -35.3093 1.1101 1.1101 5.3307 5.3307 6.1194 6.1950 6.6813 6.6813 7.2329 7.2329 8.0003 8.1822 8.2164 8.2164 10.2311 10.2311 10.2854 10.3598 11.6040 11.6132 11.6132 11.6630 11.7708 11.7708 13.4736 13.4736 13.5898 13.5898 13.9257 13.9303 k = 0.4432 0.2559 0.1809 ( 4859 PWs) bands (ev): -66.7198 -66.7198 -36.5104 -36.5104 -35.3101 -35.3101 -35.3093 -35.3093 1.1348 1.1348 5.3123 5.3123 6.1256 6.1891 6.6885 6.6885 7.2086 7.2086 8.0202 8.1739 8.2019 8.2019 10.2303 10.2303 10.2860 10.3496 11.6071 11.6091 11.6091 11.6569 11.7557 11.7557 13.4655 13.4655 13.5808 13.5808 13.9194 13.9226 k = 0.4545 0.2624 0.1856 ( 4865 PWs) bands (ev): -66.7204 -66.7204 -36.5104 -36.5104 -35.3101 -35.3101 -35.3093 -35.3093 1.1555 1.1555 5.2969 5.2969 6.1318 6.1830 6.6947 6.6947 7.1877 7.1877 8.0395 8.1638 8.1903 8.1903 10.2290 10.2290 10.2870 10.3388 11.6032 11.6032 11.6085 11.6486 11.7429 11.7429 13.4586 13.4586 13.5722 13.5722 13.9128 13.9150 k = 0.4659 0.2690 0.1902 ( 4871 PWs) bands (ev): -66.7209 -66.7209 -36.5104 -36.5104 -35.3102 -35.3102 -35.3093 -35.3093 1.1718 1.1718 5.2845 5.2845 6.1381 6.1767 6.6998 6.6998 7.1708 7.1708 8.0583 8.1524 8.1815 8.1815 10.2281 10.2281 10.2893 10.3288 11.5972 11.5972 11.6096 11.6399 11.7332 11.7332 13.4533 13.4533 13.5656 13.5656 13.9075 13.9090 k = 0.4773 0.2756 0.1948 ( 4874 PWs) bands (ev): -66.7212 -66.7212 -36.5104 -36.5104 -35.3102 -35.3102 -35.3093 -35.3093 1.1836 1.1836 5.2755 5.2755 6.1445 6.1704 6.7037 6.7037 7.1584 7.1584 8.0764 8.1396 8.1753 8.1753 10.2279 10.2279 10.2936 10.3202 11.5941 11.5941 11.6130 11.6333 11.7239 11.7239 13.4497 13.4497 13.5614 13.5614 13.9045 13.9054 k = 0.4886 0.2821 0.1995 ( 4856 PWs) bands (ev): -66.7194 -66.7194 -36.5104 -36.5104 -35.3101 -35.3101 -35.3093 -35.3093 1.1908 1.1908 5.2703 5.2703 6.1512 6.1642 6.7066 6.7066 7.1509 7.1509 8.0942 8.1258 8.1718 8.1718 10.2288 10.2288 10.3001 10.3136 11.6029 11.6029 11.6279 11.6380 11.7209 11.7209 13.4478 13.4478 13.5606 13.5606 13.9047 13.9051 k = 0.5000 0.2887 0.2041 ( 4850 PWs) bands (ev): -66.7188 -66.7188 -36.5103 -36.5103 -35.3101 -35.3101 -35.3093 -35.3093 1.1932 1.1932 5.2687 5.2687 6.1577 6.1577 6.7074 6.7074 7.1484 7.1484 8.1105 8.1105 8.1709 8.1709 10.2288 10.2288 10.3064 10.3064 11.6029 11.6029 11.6331 11.6331 11.7270 11.7270 13.4471 13.4471 13.5598 13.5598 13.9042 13.9042 k = 0.5000 0.2887 0.2041 ( 4850 PWs) bands (ev): -66.7188 -66.7188 -36.5103 -36.5103 -35.3101 -35.3101 -35.3093 -35.3093 1.1932 1.1932 5.2687 5.2687 6.1577 6.1577 6.7074 6.7074 7.1484 7.1484 8.1105 8.1105 8.1709 8.1709 10.2288 10.2288 10.3064 10.3064 11.6029 11.6029 11.6331 11.6331 11.7270 11.7270 13.4471 13.4471 13.5598 13.5598 13.9042 13.9042 k = 0.5039 0.2774 0.2105 ( 4852 PWs) bands (ev): -66.7190 -66.7190 -36.5104 -36.5103 -35.3101 -35.3101 -35.3093 -35.3093 1.1925 1.1952 5.2666 5.2722 6.1580 6.1580 6.7051 6.7100 7.1430 7.1536 8.1108 8.1108 8.1643 8.1770 10.2246 10.2281 10.3043 10.3043 11.6010 11.6030 11.6325 11.6326 11.7255 11.7279 13.3941 13.4614 13.5429 13.5952 13.9086 13.9088 k = 0.5078 0.2661 0.2169 ( 4866 PWs) bands (ev): -66.7204 -66.7204 -36.5104 -36.5104 -35.3101 -35.3101 -35.3093 -35.3093 1.1930 1.1986 5.2659 5.2770 6.1585 6.1586 6.7029 6.7126 7.1373 7.1586 8.1112 8.1114 8.1572 8.1826 10.2156 10.2227 10.2980 10.2981 11.5893 11.5944 11.6244 11.6258 11.7238 11.7287 13.3282 13.4212 13.5584 13.6226 13.9229 13.9243 k = 0.5117 0.2548 0.2233 ( 4867 PWs) bands (ev): -66.7205 -66.7205 -36.5104 -36.5104 -35.3101 -35.3101 -35.3093 -35.3093 1.1949 1.2032 5.2666 5.2833 6.1596 6.1598 6.7011 6.7158 7.1315 7.1637 8.1125 8.1130 8.1500 8.1882 10.2038 10.2141 10.2900 10.2905 11.5824 11.5900 11.6212 11.6228 11.7245 11.7314 13.2578 13.3652 13.5692 13.6361 13.9520 13.9558 k = 0.5156 0.2436 0.2296 ( 4864 PWs) bands (ev): -66.7202 -66.7202 -36.5104 -36.5103 -35.3101 -35.3101 -35.3093 -35.3093 1.1981 1.2091 5.2688 5.2911 6.1612 6.1616 6.6998 6.7195 7.1252 7.1689 8.1138 8.1153 8.1428 8.1936 10.1873 10.2006 10.2803 10.2814 11.5748 11.5858 11.6197 11.6221 11.7258 11.7346 13.1833 13.3033 13.5657 13.6353 13.9938 14.0008 k = 0.5195 0.2323 0.2360 ( 4866 PWs) bands (ev): -66.7204 -66.7204 -36.5104 -36.5103 -35.3101 -35.3101 -35.3093 -35.3093 1.2025 1.2163 5.2723 5.3003 6.1631 6.1638 6.6986 6.7234 7.1186 7.1741 8.1145 8.1183 8.1360 8.1988 10.1656 10.1810 10.2676 10.2702 11.5604 11.5758 11.6181 11.6226 11.7267 11.7379 13.1062 13.2384 13.5457 13.6188 14.0446 14.0549 k = 0.5234 0.2210 0.2424 ( 4863 PWs) bands (ev): -66.7201 -66.7201 -36.5104 -36.5103 -35.3102 -35.3101 -35.3093 -35.3093 1.2082 1.2246 5.2770 5.3108 6.1654 6.1667 6.6978 6.7280 7.1115 7.1795 8.1128 8.1221 8.1317 8.2039 10.1399 10.1568 10.2542 10.2588 11.5472 11.5672 11.6198 11.6257 11.7249 11.7377 13.0300 13.1732 13.5148 13.5916 14.1030 14.1163 k = 0.5273 0.2097 0.2488 ( 4861 PWs) bands (ev): -66.7199 -66.7199 -36.5104 -36.5103 -35.3102 -35.3101 -35.3093 -35.3093 1.2150 1.2342 5.2831 5.3228 6.1679 6.1699 6.6972 6.7331 7.1039 7.1851 8.1065 8.1264 8.1316 8.2091 10.1089 10.1266 10.2384 10.2456 11.5324 11.5564 11.6197 11.6264 11.7266 11.7410 12.9534 13.1068 13.4734 13.5540 14.1652 14.1808 k = 0.5312 0.1985 0.2552 ( 4865 PWs) bands (ev): -66.7203 -66.7203 -36.5104 -36.5103 -35.3102 -35.3101 -35.3093 -35.3093 1.2230 1.2448 5.2905 5.3361 6.1706 6.1736 6.6968 6.7385 7.0957 7.1908 8.0970 8.1313 8.1343 8.2143 10.0718 10.0897 10.2201 10.2305 11.5153 11.5434 11.6202 11.6275 11.7271 11.7430 12.8744 13.0371 13.4234 13.5078 14.2287 14.2453 k = 0.5352 0.1872 0.2615 ( 4865 PWs) bands (ev): -66.7203 -66.7203 -36.5105 -36.5103 -35.3102 -35.3101 -35.3093 -35.3093 1.2321 1.2565 5.2990 5.3507 6.1735 6.1777 6.6968 6.7447 7.0870 7.1969 8.0859 8.1368 8.1385 8.2197 10.0305 10.0481 10.2013 10.2155 11.4989 11.5312 11.6219 11.6298 11.7282 11.7457 12.7968 12.9674 13.3690 13.4568 14.2931 14.3097 k = 0.5391 0.1759 0.2679 ( 4863 PWs) bands (ev): -66.7201 -66.7200 -36.5105 -36.5103 -35.3102 -35.3101 -35.3093 -35.3093 1.2423 1.2692 5.3086 5.3666 6.1765 6.1822 6.6971 6.7515 7.0777 7.2032 8.0737 8.1429 8.1436 8.2255 9.9857 10.0025 10.1812 10.1994 11.4824 11.5188 11.6240 11.6322 11.7300 11.7488 12.7224 12.8994 13.3097 13.4005 14.3569 14.3722 k = 0.5430 0.1646 0.2743 ( 4862 PWs) bands (ev): -66.7199 -66.7199 -36.5105 -36.5103 -35.3102 -35.3101 -35.3093 -35.3093 1.2534 1.2828 5.3192 5.3836 6.1798 6.1871 6.6978 6.7592 7.0678 7.2096 8.0604 8.1492 8.1492 8.2317 9.9362 9.9519 10.1597 10.1824 11.4674 11.5081 11.6263 11.6347 11.7308 11.7512 12.6483 12.8301 13.2470 13.3403 14.4192 14.4321 k = 0.5469 0.1534 0.2807 ( 4863 PWs) bands (ev): -66.7200 -66.7200 -36.5105 -36.5103 -35.3102 -35.3101 -35.3094 -35.3094 1.2655 1.2973 5.3308 5.4017 6.1830 6.1924 6.6988 6.7676 7.0572 7.2162 8.0460 8.1555 8.1557 8.2386 9.8824 9.8968 10.1371 10.1644 11.4509 11.4953 11.6298 11.6388 11.7326 11.7549 12.5736 12.7591 13.1813 13.2767 14.4784 14.4877 k = 0.5508 0.1421 0.2870 ( 4859 PWs) bands (ev): -66.7196 -66.7196 -36.5105 -36.5103 -35.3102 -35.3101 -35.3094 -35.3094 1.2784 1.3125 5.3431 5.4208 6.1864 6.1980 6.7001 6.7769 7.0461 7.2230 8.0309 8.1625 8.1625 8.2463 9.8266 9.8391 10.1145 10.1468 11.4373 11.4856 11.6337 11.6426 11.7340 11.7578 12.5033 12.6910 13.1154 13.2123 14.5342 14.5389 k = 0.5547 0.1308 0.2934 ( 4866 PWs) bands (ev): -66.7203 -66.7203 -36.5105 -36.5103 -35.3102 -35.3101 -35.3094 -35.3094 1.2920 1.3284 5.3560 5.4405 6.1898 6.2039 6.7017 6.7870 7.0344 7.2297 8.0147 8.1690 8.1700 8.2546 9.7679 9.7783 10.0886 10.1263 11.4194 11.4713 11.6361 11.6450 11.7332 11.7586 12.4351 12.6237 13.0435 13.1419 14.5846 14.5850 k = 0.5586 0.1195 0.2998 ( 4866 PWs) bands (ev): -66.7203 -66.7203 -36.5105 -36.5103 -35.3102 -35.3101 -35.3094 -35.3094 1.3062 1.3449 5.3694 5.4610 6.1935 6.2103 6.7037 6.7980 7.0221 7.2363 7.9978 8.1754 8.1782 8.2641 9.7075 9.7154 10.0630 10.1063 11.4081 11.4632 11.6390 11.6476 11.7340 11.7608 12.3690 12.5576 12.9726 13.0720 14.6252 14.6315 k = 0.5625 0.1083 0.3062 ( 4858 PWs) bands (ev): -66.7195 -66.7195 -36.5105 -36.5103 -35.3102 -35.3100 -35.3094 -35.3094 1.3210 1.3618 5.3832 5.4819 6.1975 6.2173 6.7062 6.8102 7.0096 7.2428 7.9803 8.1816 8.1872 8.2749 9.6467 9.6516 10.0380 10.0873 11.3970 11.4551 11.6446 11.6528 11.7356 11.7647 12.3111 12.4978 12.9033 13.0034 14.6602 14.6724 k = 0.5664 0.0970 0.3126 ( 4867 PWs) bands (ev): -66.7204 -66.7204 -36.5105 -36.5103 -35.3102 -35.3101 -35.3095 -35.3094 1.3363 1.3791 5.3970 5.5029 6.2018 6.2247 6.7086 6.8229 6.9965 7.2488 7.9619 8.1870 8.1966 8.2862 9.5840 9.5858 10.0096 10.0650 11.3842 11.4451 11.6459 11.6535 11.7346 11.7653 12.2499 12.4344 12.8283 12.9290 14.6893 14.7076 k = 0.5703 0.0857 0.3189 ( 4875 PWs) bands (ev): -66.7212 -66.7212 -36.5105 -36.5103 -35.3102 -35.3101 -35.3095 -35.3095 1.3519 1.3965 5.4107 5.5239 6.2066 6.2329 6.7112 6.8366 6.9833 7.2542 7.9430 8.1920 8.2067 8.2984 9.5199 9.5213 9.9807 10.0424 11.3727 11.4361 11.6470 11.6541 11.7334 11.7667 12.1934 12.3744 12.7532 12.8543 14.7131 14.7372 k = 0.5742 0.0744 0.3253 ( 4876 PWs) bands (ev): -66.7213 -66.7212 -36.5105 -36.5103 -35.3102 -35.3101 -35.3095 -35.3095 1.3676 1.4141 5.4240 5.5444 6.2122 6.2421 6.7140 6.8512 6.9701 7.2589 7.9239 8.1966 8.2175 8.3114 9.4545 9.4599 9.9520 10.0201 11.3656 11.4315 11.6510 11.6570 11.7338 11.7691 12.1424 12.3187 12.6790 12.7804 14.7319 14.7616 k = 0.5781 0.0631 0.3317 ( 4868 PWs) bands (ev): -66.7205 -66.7205 -36.5105 -36.5103 -35.3102 -35.3100 -35.3096 -35.3095 1.3835 1.4316 5.4368 5.5642 6.2188 6.2525 6.7167 6.8666 6.9573 7.2628 7.9049 8.2008 8.2292 8.3250 9.3902 9.4001 9.9243 9.9991 11.3635 11.4314 11.6560 11.6609 11.7363 11.7751 12.0971 12.2672 12.6077 12.7091 14.7463 14.7813 k = 0.5820 0.0519 0.3381 ( 4865 PWs) bands (ev): -66.7202 -66.7201 -36.5105 -36.5103 -35.3102 -35.3100 -35.3096 -35.3095 1.3993 1.4489 5.4486 5.5826 6.2263 6.2644 6.7191 6.8825 6.9450 7.2658 7.8860 8.2044 8.2414 8.3386 9.3272 9.3422 9.8967 9.9783 11.3589 11.4284 11.6604 11.6639 11.7359 11.7787 12.0551 12.2182 12.5377 12.6392 14.7561 14.7958 k = 0.5859 0.0406 0.3445 ( 4861 PWs) bands (ev): -66.7198 -66.7198 -36.5105 -36.5103 -35.3102 -35.3100 -35.3096 -35.3095 1.4149 1.4658 5.4590 5.5991 6.2352 6.2780 6.7208 6.8989 6.9337 7.2676 7.8678 8.2075 8.2543 8.3520 9.2662 9.2873 9.8698 9.9583 11.3560 11.4269 11.6648 11.6666 11.7355 11.7819 12.0150 12.1707 12.4708 12.5722 14.7620 14.8061 k = 0.5898 0.0293 0.3508 ( 4857 PWs) bands (ev): -66.7194 -66.7194 -36.5105 -36.5103 -35.3102 -35.3100 -35.3096 -35.3095 1.4301 1.4822 5.4679 5.6135 6.2455 6.2939 6.7217 6.9155 6.9238 7.2683 7.8506 8.2099 8.2676 8.3647 9.2079 9.2363 9.8424 9.9377 11.3561 11.4277 11.6691 11.6695 11.7339 11.7854 11.9805 12.1275 12.4030 12.5047 14.7645 14.8126 k = 0.5938 0.0180 0.3572 ( 4859 PWs) bands (ev): -66.7196 -66.7195 -36.5105 -36.5103 -35.3102 -35.3100 -35.3096 -35.3095 1.4448 1.4979 5.4750 5.6250 6.2574 6.3121 6.7213 6.9158 6.9319 7.2680 7.8345 8.2114 8.2811 8.3762 9.1526 9.1897 9.8150 9.9168 11.3537 11.4256 11.6701 11.6730 11.7308 11.7877 11.9485 12.0866 12.3357 12.4380 14.7636 14.8153 k = 0.5977 0.0068 0.3636 ( 4859 PWs) bands (ev): -66.7196 -66.7195 -36.5105 -36.5103 -35.3102 -35.3099 -35.3096 -35.3095 1.4589 1.5128 5.4800 5.6333 6.2710 6.3332 6.7198 6.9100 6.9481 7.2668 7.8200 8.2119 8.2947 8.3862 9.1010 9.1485 9.7885 9.8965 11.3536 11.4257 11.6706 11.6764 11.7270 11.7907 11.9215 12.0490 12.2713 12.3743 14.7598 14.8148 k = 0.6016-0.0045 0.3700 ( 4857 PWs) bands (ev): -66.7194 -66.7193 -36.5105 -36.5103 -35.3102 -35.3099 -35.3096 -35.3095 1.4721 1.5266 5.4827 5.6380 6.2863 6.3571 6.7171 6.9064 6.9636 7.2654 7.8073 8.2114 8.3082 8.3943 9.0540 9.1139 9.7624 9.8763 11.3561 11.4279 11.6703 11.6791 11.7219 11.7941 11.9014 12.0175 12.2078 12.3125 14.7538 14.8118 k = 0.6055-0.0158 0.3764 ( 4859 PWs) bands (ev): -66.7196 -66.7195 -36.5106 -36.5103 -35.3102 -35.3099 -35.3097 -35.3095 1.4843 1.5393 5.4830 5.6389 6.3031 6.3839 6.7135 6.9053 6.9781 7.2640 7.7965 8.2094 8.3209 8.3999 9.0116 9.0859 9.7371 9.8564 11.3587 11.4298 11.6682 11.6811 11.7145 11.7963 11.8836 11.9872 12.1467 12.2538 14.7451 14.8060 k = 0.6094-0.0271 0.3827 ( 4865 PWs) bands (ev): -66.7201 -66.7201 -36.5106 -36.5103 -35.3102 -35.3099 -35.3097 -35.3095 1.4954 1.5506 5.4808 5.6359 6.3212 6.4133 6.7096 6.9063 6.9914 7.2634 7.7877 8.2058 8.3325 8.4031 8.9746 9.0650 9.7126 9.8366 11.3601 11.4303 11.6641 11.6801 11.7054 11.7985 11.8692 11.9601 12.0882 12.1980 14.7342 14.7978 k = 0.6133-0.0383 0.3891 ( 4869 PWs) bands (ev): -66.7205 -66.7205 -36.5106 -36.5103 -35.3102 -35.3099 -35.3097 -35.3095 1.5051 1.5604 5.4761 5.6289 6.3403 6.4449 6.7063 6.9092 7.0032 7.2643 7.7809 8.2003 8.3422 8.4037 8.9438 9.0516 9.6903 9.8182 11.3648 11.4336 11.6583 11.6792 11.6941 11.7989 11.8574 11.9345 12.0365 12.1497 14.7211 14.7873 k = 0.6172-0.0496 0.3955 ( 4873 PWs) bands (ev): -66.7209 -66.7209 -36.5106 -36.5103 -35.3102 -35.3099 -35.3097 -35.3096 1.5134 1.5684 5.4689 5.6183 6.3601 6.4777 6.7049 6.9136 7.0135 7.2675 7.7761 8.1928 8.3498 8.4023 8.9200 9.0457 9.6693 9.8003 11.3687 11.4358 11.6517 11.6746 11.6816 11.7988 11.8493 11.9151 11.9906 12.1070 14.7064 14.7752 k = 0.6211-0.0609 0.4019 ( 4870 PWs) bands (ev): -66.7206 -66.7206 -36.5106 -36.5103 -35.3102 -35.3099 -35.3098 -35.3096 1.5200 1.5746 5.4596 5.6042 6.3800 6.5102 6.7071 6.9193 7.0226 7.2734 7.7731 8.1834 8.3548 8.3996 8.9037 9.0470 9.6504 9.7835 11.3778 11.4429 11.6449 11.6666 11.6689 11.7997 11.8449 11.9003 11.9541 12.0727 14.6906 14.7620 k = 0.6250-0.0722 0.4082 ( 4882 PWs) bands (ev): -66.7218 -66.7218 -36.5106 -36.5103 -35.3102 -35.3100 -35.3098 -35.3096 1.5248 1.5788 5.4481 5.5871 6.3993 6.5398 6.7150 6.9260 7.0306 7.2822 7.7717 8.1717 8.3564 8.3955 8.8949 9.0539 9.6323 9.7661 11.3826 11.4451 11.6289 11.6489 11.6546 11.7952 11.8385 11.8854 11.9245 12.0421 14.6727 14.7468 k = 0.6250-0.0722 0.4082 ( 4882 PWs) bands (ev): -66.7218 -66.7218 -36.5106 -36.5103 -35.3102 -35.3100 -35.3098 -35.3096 1.5248 1.5788 5.4481 5.5871 6.3993 6.5398 6.7150 6.9260 7.0306 7.2822 7.7717 8.1717 8.3564 8.3955 8.8949 9.0539 9.6323 9.7661 11.3826 11.4451 11.6289 11.6489 11.6546 11.7952 11.8385 11.8854 11.9245 12.0421 14.6727 14.7468 k = 0.6181-0.0682 0.4196 ( 4869 PWs) bands (ev): -66.7205 -66.7205 -36.5106 -36.5103 -35.3102 -35.3099 -35.3098 -35.3096 1.5250 1.5791 5.4493 5.5884 6.3936 6.5440 6.7126 6.9222 7.0380 7.2843 7.7715 8.1716 8.3532 8.3982 8.8894 9.0505 9.6368 9.7694 11.3851 11.4479 11.6325 11.6528 11.6575 11.7982 11.8393 11.8884 11.9281 12.0443 14.6817 14.7587 k = 0.6111-0.0642 0.4309 ( 4873 PWs) bands (ev): -66.7209 -66.7209 -36.5106 -36.5103 -35.3102 -35.3099 -35.3098 -35.3096 1.5256 1.5799 5.4528 5.5922 6.3782 6.5539 6.7056 6.9132 7.0567 7.2905 7.7705 8.1706 8.3449 8.4043 8.8724 9.0390 9.6459 9.7747 11.3856 11.4486 11.6280 11.6486 11.6553 11.7946 11.8282 11.8869 11.9263 12.0389 14.7081 14.7926 k = 0.6042-0.0601 0.4423 ( 4870 PWs) bands (ev): -66.7206 -66.7206 -36.5106 -36.5103 -35.3102 -35.3099 -35.3098 -35.3096 1.5267 1.5813 5.4587 5.5985 6.3568 6.5655 6.6952 6.9034 7.0822 7.3009 7.7689 8.1690 8.3339 8.4114 8.8459 9.0211 9.6609 9.7840 11.3879 11.4508 11.6240 11.6456 11.6536 11.7903 11.8141 11.8865 11.9270 12.0339 14.7524 14.8473 k = 0.5972-0.0561 0.4536 ( 4870 PWs) bands (ev): -66.7206 -66.7206 -36.5106 -36.5103 -35.3102 -35.3099 -35.3098 -35.3096 1.5282 1.5832 5.4668 5.6073 6.3319 6.5742 6.6837 6.8950 7.1114 7.3159 7.7667 8.1666 8.3214 8.4182 8.8110 8.9965 9.6799 9.7960 11.3891 11.4525 11.6178 11.6403 11.6510 11.7845 11.7977 11.8845 11.9242 12.0257 14.8143 14.9207 k = 0.5903-0.0521 0.4649 ( 4866 PWs) bands (ev): -66.7202 -66.7202 -36.5106 -36.5103 -35.3102 -35.3099 -35.3097 -35.3096 1.5300 1.5856 5.4771 5.6186 6.3051 6.5762 6.6745 6.8888 7.1426 7.3356 7.7638 8.1636 8.3077 8.4240 8.7702 8.9669 9.7020 9.8101 11.3919 11.4556 11.6117 11.6363 11.6495 11.7768 11.7786 11.8833 11.9227 12.0163 14.8931 15.0110 k = 0.5833-0.0481 0.4763 ( 4864 PWs) bands (ev): -66.7200 -66.7200 -36.5106 -36.5103 -35.3102 -35.3099 -35.3097 -35.3096 1.5322 1.5884 5.4896 5.6321 6.2772 6.5684 6.6701 6.8846 7.1750 7.3599 7.7603 8.1596 8.2928 8.4280 8.7254 8.9333 9.7251 9.8246 11.3954 11.4599 11.6042 11.6303 11.6466 11.7577 11.7683 11.8813 11.9196 12.0041 14.9875 15.1160 k = 0.5764-0.0441 0.4876 ( 4867 PWs) bands (ev): -66.7203 -66.7203 -36.5106 -36.5103 -35.3102 -35.3099 -35.3098 -35.3096 1.5347 1.5916 5.5041 5.6479 6.2488 6.5516 6.6698 6.8822 7.2082 7.3886 7.7561 8.1546 8.2769 8.4289 8.6793 8.8969 9.7484 9.8393 11.3990 11.4639 11.5913 11.6202 11.6424 11.7351 11.7556 11.8786 11.9163 11.9915 15.0958 15.2339 k = 0.5694-0.0401 0.4990 ( 4856 PWs) bands (ev): -66.7192 -66.7192 -36.5106 -36.5103 -35.3102 -35.3099 -35.3097 -35.3096 1.5374 1.5951 5.5205 5.6659 6.2203 6.5291 6.6713 6.8814 7.2423 7.4217 7.7514 8.1484 8.2599 8.4249 8.6359 8.8596 9.7722 9.8549 11.4069 11.4722 11.5822 11.6141 11.6407 11.7169 11.7444 11.8789 11.9172 11.9838 15.2170 15.3635 k = 0.5625-0.0361 0.5103 ( 4862 PWs) bands (ev): -66.7198 -66.7197 -36.5106 -36.5103 -35.3102 -35.3099 -35.3097 -35.3096 1.5403 1.5988 5.5386 5.6856 6.1917 6.5029 6.6723 6.8816 7.2770 7.4580 7.7460 8.1404 8.2416 8.4124 8.5989 8.8211 9.7943 9.8690 11.4103 11.4755 11.5692 11.6040 11.6340 11.6945 11.7275 11.8746 11.9126 11.9719 15.3483 15.5022 k = 0.5556-0.0321 0.5217 ( 4860 PWs) bands (ev): -66.7196 -66.7195 -36.5106 -36.5103 -35.3102 -35.3099 -35.3097 -35.3096 1.5433 1.6026 5.5583 5.7071 6.1636 6.4750 6.6724 6.8824 7.3125 7.4970 7.7400 8.1305 8.2220 8.3895 8.5728 8.7836 9.8150 9.8823 11.4176 11.4824 11.5584 11.5965 11.6301 11.6745 11.7125 11.8738 11.9099 11.9609 15.4890 15.6494 k = 0.5486-0.0281 0.5330 ( 4862 PWs) bands (ev): -66.7197 -66.7197 -36.5106 -36.5103 -35.3102 -35.3099 -35.3097 -35.3096 1.5464 1.6064 5.5791 5.7299 6.1359 6.4461 6.6713 6.8835 7.3489 7.5377 7.7336 8.1183 8.2006 8.3574 8.5582 8.7477 9.8336 9.8942 11.4241 11.4885 11.5469 11.5876 11.6248 11.6546 11.6960 11.8719 11.9069 11.9506 15.6366 15.8029 k = 0.5417-0.0241 0.5443 ( 4866 PWs) bands (ev): -66.7201 -66.7201 -36.5106 -36.5103 -35.3102 -35.3099 -35.3098 -35.3096 1.5494 1.6101 5.6006 5.7535 6.1091 6.4169 6.6692 6.8845 7.3857 7.5789 7.7270 8.1034 8.1768 8.3218 8.5517 8.7145 9.8499 9.9045 11.4289 11.4929 11.5401 11.5823 11.6171 11.6343 11.6775 11.8682 11.9041 11.9421 15.7892 15.9613 k = 0.5347-0.0200 0.5557 ( 4868 PWs) bands (ev): -66.7203 -66.7203 -36.5106 -36.5103 -35.3102 -35.3099 -35.3098 -35.3096 1.5522 1.6136 5.6223 5.7773 6.0837 6.3883 6.6667 6.8853 7.4224 7.6184 7.7209 8.0856 8.1503 8.2889 8.5497 8.6848 9.8639 9.9136 11.4381 11.5011 11.5314 11.5759 11.6065 11.6213 11.6606 11.8663 11.9004 11.9333 15.9449 16.1229 k = 0.5278-0.0160 0.5670 ( 4867 PWs) bands (ev): -66.7202 -66.7202 -36.5106 -36.5103 -35.3102 -35.3099 -35.3098 -35.3096 1.5548 1.6169 5.6435 5.8004 6.0602 6.3614 6.6639 6.8858 7.4583 7.6518 7.7185 8.0658 8.1217 8.2624 8.5498 8.6596 9.8754 9.9213 11.4480 11.5098 11.5267 11.5709 11.5944 11.6130 11.6467 11.8648 11.8975 11.9266 16.1008 16.2858 k = 0.5208-0.0120 0.5784 ( 4871 PWs) bands (ev): -66.7206 -66.7206 -36.5106 -36.5103 -35.3102 -35.3099 -35.3098 -35.3096 1.5571 1.6196 5.6628 5.8214 6.0395 6.3372 6.6612 6.8860 7.4918 7.6690 7.7275 8.0456 8.0934 8.2429 8.5507 8.6395 9.8841 9.9269 11.4566 11.5166 11.5212 11.5631 11.5804 11.6058 11.6327 11.8627 11.8952 11.9214 16.2532 16.4471 k = 0.5139-0.0080 0.5897 ( 4879 PWs) bands (ev): -66.7214 -66.7213 -36.5106 -36.5103 -35.3103 -35.3099 -35.3098 -35.3097 1.5588 1.6217 5.6789 5.8387 6.0229 6.3174 6.6588 6.8860 7.5207 7.6688 7.7465 8.0287 8.0685 8.2297 8.5509 8.6251 9.8901 9.9308 11.4680 11.5130 11.5271 11.5501 11.5682 11.5960 11.6216 11.8604 11.8915 11.9149 16.3961 16.6024 k = 0.5069-0.0040 0.6010 ( 4888 PWs) bands (ev): -66.7223 -66.7222 -36.5106 -36.5103 -35.3103 -35.3099 -35.3099 -35.3097 1.5600 1.6231 5.6897 5.8504 6.0118 6.3041 6.6572 6.8858 7.5415 7.6634 7.7618 8.0198 8.0498 8.2217 8.5504 8.6170 9.8935 9.9327 11.4788 11.5047 11.5348 11.5395 11.5607 11.5837 11.6129 11.8570 11.8886 11.9111 16.5160 16.7411 k = 0.5000-0.0000 0.6124 ( 4888 PWs) bands (ev): -66.7223 -66.7222 -36.5106 -36.5103 -35.3103 -35.3099 -35.3099 -35.3097 1.5604 1.6236 5.6936 5.8547 6.0079 6.2994 6.6567 6.8858 7.5493 7.6608 7.7669 8.0187 8.0418 8.2191 8.5499 8.6146 9.8947 9.9335 11.4868 11.4998 11.5349 11.5428 11.5561 11.5801 11.6112 11.8564 11.8884 11.9105 16.5710 16.8147 k = 0.5000-0.0000 0.6124 ( 4888 PWs) bands (ev): -66.7223 -66.7222 -36.5106 -36.5103 -35.3103 -35.3099 -35.3099 -35.3097 1.5604 1.6236 5.6936 5.8547 6.0079 6.2994 6.6567 6.8858 7.5493 7.6608 7.7669 8.0187 8.0418 8.2191 8.5499 8.6146 9.8947 9.9335 11.4868 11.4998 11.5349 11.5428 11.5561 11.5801 11.6112 11.8564 11.8884 11.9105 16.5710 16.8147 k = 0.5000 0.0080 0.6010 ( 4888 PWs) bands (ev): -66.7223 -66.7222 -36.5106 -36.5103 -35.3103 -35.3099 -35.3099 -35.3097 1.5596 1.6227 5.6922 5.8536 6.0083 6.2997 6.6575 6.8858 7.5457 7.6547 7.7571 8.0264 8.0522 8.2238 8.5483 8.6176 9.8945 9.9334 11.4756 11.5100 11.5356 11.5389 11.5593 11.5860 11.6138 11.8576 11.8889 11.9118 16.5615 16.7933 k = 0.5000 0.0160 0.5897 ( 4878 PWs) bands (ev): -66.7212 -66.7212 -36.5106 -36.5103 -35.3102 -35.3099 -35.3098 -35.3097 1.5571 1.6202 5.6882 5.8502 6.0096 6.3005 6.6600 6.8860 7.5349 7.6359 7.7366 8.0456 8.0780 8.2401 8.5443 8.6266 9.8941 9.9337 11.4622 11.5224 11.5270 11.5489 11.5711 11.6010 11.6259 11.8635 11.8951 11.9201 16.5337 16.7450 k = 0.5000 0.0241 0.5784 ( 4872 PWs) bands (ev): -66.7207 -66.7206 -36.5106 -36.5103 -35.3102 -35.3099 -35.3098 -35.3097 1.5531 1.6159 5.6814 5.8444 6.0115 6.3019 6.6638 6.8861 7.5168 7.6034 7.7194 8.0706 8.1063 8.2717 8.5377 8.6406 9.8935 9.9338 11.4518 11.5188 11.5299 11.5629 11.5879 11.6136 11.6429 11.8698 11.8997 11.9283 16.4897 16.6818 k = 0.5000 0.0321 0.5670 ( 4866 PWs) bands (ev): -66.7201 -66.7201 -36.5106 -36.5103 -35.3102 -35.3099 -35.3097 -35.3096 1.5475 1.6100 5.6722 5.8363 6.0144 6.3040 6.6686 6.8862 7.4924 7.5606 7.7115 8.0962 8.1299 8.3202 8.5296 8.6600 9.8930 9.9344 11.4404 11.5083 11.5358 11.5764 11.6086 11.6328 11.6656 11.8803 11.9051 11.9398 16.4319 16.6084 k = 0.5000 0.0401 0.5557 ( 4864 PWs) bands (ev): -66.7199 -66.7199 -36.5106 -36.5103 -35.3102 -35.3099 -35.3097 -35.3096 1.5405 1.6025 5.6609 5.8257 6.0180 6.3067 6.6739 6.8863 7.4621 7.5146 7.7112 8.1170 8.1512 8.3820 8.5202 8.6854 9.8926 9.9351 11.4287 11.4974 11.5422 11.5891 11.6260 11.6575 11.6882 11.8907 11.9130 11.9567 16.3629 16.5275 k = 0.5000 0.0481 0.5443 ( 4862 PWs) bands (ev): -66.7197 -66.7197 -36.5106 -36.5103 -35.3102 -35.3099 -35.3097 -35.3096 1.5319 1.5934 5.6476 5.8128 6.0225 6.3101 6.6792 6.8865 7.4250 7.4720 7.7165 8.1299 8.1735 8.4522 8.5098 8.7175 9.8925 9.9364 11.4172 11.4859 11.5482 11.6015 11.6439 11.6871 11.7126 11.9054 11.9236 11.9786 16.2852 16.4411 k = 0.5000 0.0561 0.5330 ( 4862 PWs) bands (ev): -66.7197 -66.7197 -36.5106 -36.5103 -35.3102 -35.3099 -35.3097 -35.3096 1.5221 1.5829 5.6327 5.7975 6.0279 6.3138 6.6836 6.8870 7.3805 7.4371 7.7257 8.1374 8.1948 8.4974 8.5283 8.7563 9.8933 9.9384 11.4087 11.4776 11.5530 11.6117 11.6621 11.7138 11.7373 11.9210 11.9396 12.0070 16.2005 16.3502 k = 0.5000 0.0642 0.5217 ( 4868 PWs) bands (ev): -66.7204 -66.7203 -36.5106 -36.5103 -35.3102 -35.3099 -35.3097 -35.3096 1.5110 1.5710 5.6164 5.7801 6.0340 6.3178 6.6867 6.8882 7.3321 7.4085 7.7379 8.1422 8.2123 8.4847 8.6068 8.8019 9.8947 9.9410 11.4002 11.4690 11.5563 11.6209 11.6799 11.7323 11.7630 11.9383 11.9603 12.0403 16.1105 16.2556 k = 0.5000 0.0722 0.5103 ( 4870 PWs) bands (ev): -66.7206 -66.7205 -36.5106 -36.5103 -35.3102 -35.3099 -35.3097 -35.3096 1.4988 1.5580 5.5991 5.7607 6.0411 6.3216 6.6879 6.8906 7.2832 7.3842 7.7525 8.1456 8.2257 8.4708 8.6879 8.8541 9.8978 9.9452 11.3929 11.4615 11.5586 11.6283 11.6973 11.7470 11.7948 11.9625 11.9916 12.0830 16.0165 16.1585 k = 0.5000 0.0802 0.4990 ( 4874 PWs) bands (ev): -66.7210 -66.7210 -36.5106 -36.5103 -35.3102 -35.3100 -35.3097 -35.3096 1.4856 1.5438 5.5809 5.7396 6.0489 6.3250 6.6872 6.8945 7.2352 7.3632 7.7692 8.1482 8.2349 8.4559 8.7705 8.9118 9.9021 9.9507 11.3849 11.4532 11.5610 11.6355 11.7125 11.7565 11.8282 11.9920 12.0304 12.1315 15.9195 16.0592 k = 0.5000 0.0882 0.4876 ( 4870 PWs) bands (ev): -66.7206 -66.7206 -36.5106 -36.5103 -35.3102 -35.3100 -35.3096 -35.3096 1.4715 1.5286 5.5623 5.7172 6.0573 6.3274 6.6847 6.9000 7.1892 7.3452 7.7874 8.1503 8.2406 8.4403 8.8542 8.9744 9.9092 9.9587 11.3815 11.4495 11.5638 11.6421 11.7255 11.7639 11.8633 12.0280 12.0824 12.1905 15.8205 15.9584 k = 0.5000 0.0962 0.4763 ( 4864 PWs) bands (ev): -66.7200 -66.7200 -36.5106 -36.5103 -35.3102 -35.3100 -35.3096 -35.3095 1.4567 1.5125 5.5433 5.6938 6.0663 6.3284 6.6811 6.9069 7.1457 7.3293 7.8070 8.1518 8.2429 8.4239 8.9385 9.0411 9.9172 9.9678 11.3813 11.4487 11.5695 11.6514 11.7375 11.7694 11.9015 12.0689 12.1373 12.2518 15.7203 15.8567 k = 0.5000 0.1042 0.4649 ( 4872 PWs) bands (ev): -66.7208 -66.7208 -36.5106 -36.5103 -35.3102 -35.3100 -35.3096 -35.3096 1.4413 1.4957 5.5239 5.6693 6.0755 6.3276 6.6768 6.9145 7.1047 7.3154 7.8272 8.1529 8.2426 8.4066 9.0224 9.1099 9.9269 9.9779 11.3763 11.4434 11.5691 11.6528 11.7411 11.7692 11.9402 12.1110 12.1980 12.3184 15.6188 15.7539 k = 0.5000 0.1123 0.4536 ( 4866 PWs) bands (ev): -66.7202 -66.7202 -36.5106 -36.5103 -35.3102 -35.3100 -35.3096 -35.3095 1.4254 1.4784 5.5047 5.6444 6.0849 6.3248 6.6729 6.9222 7.0675 7.3032 7.8481 8.1538 8.2408 8.3891 9.1063 9.1814 9.9399 9.9912 11.3791 11.4459 11.5714 11.6561 11.7466 11.7711 11.9828 12.1583 12.2677 12.3928 15.5172 15.6512 k = 0.5000 0.1203 0.4423 ( 4866 PWs) bands (ev): -66.7202 -66.7202 -36.5105 -36.5103 -35.3102 -35.3100 -35.3095 -35.3095 1.4091 1.4605 5.4855 5.6191 6.0943 6.3198 6.6699 6.9281 7.0351 7.2921 7.8693 8.1542 8.2372 8.3713 9.1895 9.2542 9.9537 10.0048 11.3804 11.4467 11.5736 11.6587 11.7489 11.7709 12.0284 12.2080 12.3383 12.4687 15.4155 15.5484 k = 0.5000 0.1283 0.4309 ( 4866 PWs) bands (ev): -66.7202 -66.7202 -36.5105 -36.5103 -35.3102 -35.3100 -35.3095 -35.3095 1.3927 1.4424 5.4666 5.5938 6.1035 6.3125 6.6682 6.9289 7.0110 7.2820 7.8906 8.1542 8.2323 8.3535 9.2716 9.3277 9.9688 10.0196 11.3831 11.4487 11.5789 11.6636 11.7496 11.7692 12.0750 12.2590 12.4113 12.5474 15.3142 15.4459 k = 0.5000 0.1363 0.4196 ( 4876 PWs) bands (ev): -66.7212 -66.7212 -36.5106 -36.5103 -35.3102 -35.3101 -35.3095 -35.3095 1.3762 1.4241 5.4479 5.5685 6.1124 6.3034 6.6677 6.9195 6.9996 7.2726 7.9115 8.1537 8.2266 8.3358 9.3519 9.4010 9.9855 10.0352 11.3822 11.4470 11.5784 11.6619 11.7454 11.7640 12.1248 12.3125 12.4874 12.6292 15.2131 15.3436 k = 0.5000 0.1443 0.4082 ( 4882 PWs) bands (ev): -66.7218 -66.7218 -36.5106 -36.5103 -35.3102 -35.3101 -35.3095 -35.3095 1.3597 1.4058 5.4297 5.5435 6.1209 6.2927 6.6686 6.9010 7.0001 7.2637 7.9321 8.1527 8.2201 8.3187 9.4308 9.4744 10.0027 10.0511 11.3846 11.4485 11.5797 11.6615 11.7432 11.7612 12.1786 12.3694 12.5639 12.7118 15.1130 15.2423 k = 0.5000 0.1524 0.3969 ( 4876 PWs) bands (ev): -66.7212 -66.7212 -36.5105 -36.5103 -35.3102 -35.3101 -35.3095 -35.3095 1.3435 1.3875 5.4122 5.5191 6.1288 6.2809 6.6706 6.8790 7.0067 7.2555 7.9522 8.1516 8.2134 8.3027 9.5079 9.5477 10.0231 10.0700 11.3925 11.4555 11.5825 11.6618 11.7427 11.7608 12.2383 12.4316 12.6468 12.7999 15.0144 15.1423 k = 0.5000 0.1604 0.3856 ( 4876 PWs) bands (ev): -66.7212 -66.7212 -36.5105 -36.5103 -35.3102 -35.3101 -35.3095 -35.3095 1.3276 1.3695 5.3953 5.4952 6.1360 6.2685 6.6733 6.8569 7.0157 7.2474 7.9716 8.1500 8.2058 8.2877 9.5825 9.6193 10.0432 10.0882 11.4008 11.4627 11.5837 11.6606 11.7422 11.7595 12.2974 12.4929 12.7283 12.8868 14.9172 15.0436 k = 0.5000 0.1684 0.3742 ( 4874 PWs) bands (ev): -66.7211 -66.7210 -36.5105 -36.5103 -35.3102 -35.3101 -35.3095 -35.3094 1.3121 1.3519 5.3791 5.4721 6.1424 6.2558 6.6765 6.8360 7.0257 7.2397 7.9903 8.1481 8.1978 8.2740 9.6546 9.6893 10.0648 10.1076 11.4097 11.4701 11.5864 11.6598 11.7403 11.7574 12.3605 12.5572 12.8119 12.9753 14.8215 14.9463 k = 0.5000 0.1764 0.3629 ( 4864 PWs) bands (ev): -66.7201 -66.7201 -36.5105 -36.5103 -35.3102 -35.3101 -35.3094 -35.3094 1.2972 1.3347 5.3637 5.4498 6.1480 6.2433 6.6799 6.8171 7.0361 7.2323 8.0082 8.1461 8.1894 8.2621 9.7242 9.7578 10.0871 10.1275 11.4255 11.4841 11.5906 11.6600 11.7398 11.7566 12.4279 12.6251 12.8959 13.0635 14.7281 14.8510 k = 0.5000 0.1844 0.3515 ( 4866 PWs) bands (ev): -66.7203 -66.7203 -36.5105 -36.5103 -35.3102 -35.3101 -35.3094 -35.3094 1.2830 1.3181 5.3492 5.4285 6.1526 6.2311 6.6831 6.8000 7.0465 7.2250 8.0250 8.1435 8.1803 8.2515 9.7902 9.8228 10.1079 10.1454 11.4359 11.4924 11.5918 11.6578 11.7375 11.7537 12.4957 12.6924 12.9771 13.1480 14.6364 14.7569 k = 0.5000 0.1925 0.3402 ( 4870 PWs) bands (ev): -66.7207 -66.7207 -36.5105 -36.5103 -35.3102 -35.3101 -35.3094 -35.3094 1.2695 1.3021 5.3356 5.4082 6.1563 6.2195 6.6860 6.7848 7.0567 7.2179 8.0408 8.1408 8.1710 8.2422 9.8519 9.8836 10.1292 10.1636 11.4475 11.5013 11.5934 11.6543 11.7341 11.7505 12.5632 12.7580 13.0580 13.2308 14.5470 14.6647 k = 0.5000 0.2005 0.3289 ( 4864 PWs) bands (ev): -66.7201 -66.7201 -36.5105 -36.5103 -35.3102 -35.3101 -35.3094 -35.3094 1.2569 1.2870 5.3231 5.3891 6.1591 6.2088 6.6887 6.7717 7.0667 7.2110 8.0558 8.1382 8.1619 8.2344 9.9106 9.9413 10.1511 10.1823 11.4655 11.5163 11.5959 11.6516 11.7334 11.7496 12.6359 12.8273 13.1383 13.3112 14.4608 14.5750 k = 0.5000 0.2085 0.3175 ( 4860 PWs) bands (ev): -66.7197 -66.7197 -36.5105 -36.5103 -35.3102 -35.3101 -35.3093 -35.3093 1.2452 1.2727 5.3116 5.3711 6.1611 6.1991 6.6911 6.7603 7.0764 7.2045 8.0697 8.1357 8.1531 8.2275 9.9655 9.9948 10.1734 10.2009 11.4804 11.5279 11.5978 11.6483 11.7318 11.7478 12.7111 12.8973 13.2173 13.3880 14.3775 14.4874 k = 0.5000 0.2165 0.3062 ( 4856 PWs) bands (ev): -66.7194 -66.7193 -36.5104 -36.5103 -35.3101 -35.3101 -35.3093 -35.3093 1.2345 1.2594 5.3015 5.3547 6.1623 6.1904 6.6930 6.7507 7.0856 7.1981 8.0826 8.1330 8.1448 8.2214 10.0152 10.0428 10.1933 10.2171 11.4951 11.5386 11.6036 11.6484 11.7334 11.7495 12.7861 12.9658 13.2901 13.4565 14.2975 14.4018 k = 0.5000 0.2245 0.2948 ( 4858 PWs) bands (ev): -66.7196 -66.7196 -36.5104 -36.5103 -35.3101 -35.3101 -35.3093 -35.3093 1.2249 1.2472 5.2924 5.3393 6.1628 6.1828 6.6946 6.7424 7.0944 7.1919 8.0942 8.1306 8.1372 8.2156 10.0601 10.0856 10.2119 10.2316 11.5116 11.5509 11.6054 11.6445 11.7310 11.7463 12.8628 13.0343 13.3567 13.5161 14.2216 14.3188 k = 0.5000 0.2325 0.2835 ( 4858 PWs) bands (ev): -66.7196 -66.7196 -36.5104 -36.5103 -35.3101 -35.3101 -35.3093 -35.3093 1.2164 1.2360 5.2846 5.3253 6.1627 6.1762 6.6959 6.7354 7.1027 7.1860 8.1041 8.1291 8.1308 8.2102 10.0998 10.1230 10.2307 10.2464 11.5275 11.5621 11.6069 11.6403 11.7298 11.7441 12.9406 13.1024 13.4194 13.5682 14.1504 14.2386 k = 0.5000 0.2406 0.2722 ( 4862 PWs) bands (ev): -66.7200 -66.7200 -36.5104 -36.5103 -35.3101 -35.3101 -35.3093 -35.3093 1.2092 1.2261 5.2780 5.3127 6.1622 6.1707 6.6971 6.7295 7.1104 7.1803 8.1109 8.1247 8.1304 8.2047 10.1338 10.1541 10.2476 10.2591 11.5422 11.5720 11.6086 11.6367 11.7268 11.7392 13.0188 13.1692 13.4730 13.6079 14.0850 14.1616 k = 0.5000 0.2486 0.2608 ( 4866 PWs) bands (ev): -66.7204 -66.7204 -36.5104 -36.5103 -35.3102 -35.3101 -35.3093 -35.3093 1.2032 1.2173 5.2728 5.3016 6.1613 6.1663 6.6982 6.7243 7.1177 7.1747 8.1135 8.1199 8.1349 8.1994 10.1619 10.1793 10.2630 10.2706 11.5566 11.5803 11.6105 11.6318 11.7246 11.7355 13.0968 13.2347 13.5172 13.6345 14.0271 14.0890 k = 0.5000 0.2566 0.2495 ( 4854 PWs) bands (ev): -66.7192 -66.7192 -36.5104 -36.5103 -35.3101 -35.3101 -35.3093 -35.3093 1.1985 1.2098 5.2692 5.2921 6.1604 6.1630 6.6997 6.7201 7.1247 7.1695 8.1136 8.1165 8.1422 8.1944 10.1862 10.2003 10.2789 10.2833 11.5734 11.5905 11.6176 11.6322 11.7276 11.7365 13.1766 13.3005 13.5518 13.6489 13.9811 14.0253 k = 0.5000 0.2646 0.2381 ( 4862 PWs) bands (ev): -66.7200 -66.7200 -36.5104 -36.5103 -35.3101 -35.3101 -35.3093 -35.3093 1.1951 1.2036 5.2668 5.2839 6.1593 6.1604 6.7011 6.7162 7.1310 7.1642 8.1124 8.1136 8.1496 8.1887 10.2029 10.2137 10.2894 10.2916 11.5805 11.5922 11.6199 11.6291 11.7255 11.7327 13.2515 13.3613 13.5656 13.6442 13.9444 13.9693 k = 0.5000 0.2726 0.2268 ( 4866 PWs) bands (ev): -66.7204 -66.7204 -36.5104 -36.5104 -35.3101 -35.3101 -35.3093 -35.3093 1.1931 1.1988 5.2659 5.2773 6.1584 6.1588 6.7028 6.7128 7.1370 7.1589 8.1112 8.1115 8.1568 8.1829 10.2150 10.2223 10.2974 10.2982 11.5881 11.5947 11.6231 11.6273 11.7238 11.7288 13.3242 13.4185 13.5584 13.6253 13.9201 13.9292 k = 0.5000 0.2807 0.2155 ( 4854 PWs) bands (ev): -66.7192 -66.7192 -36.5104 -36.5103 -35.3101 -35.3101 -35.3093 -35.3093 1.1925 1.1953 5.2666 5.2723 6.1579 6.1580 6.7051 6.7100 7.1428 7.1537 8.1107 8.1107 8.1640 8.1770 10.2240 10.2277 10.3036 10.3037 11.6009 11.6030 11.6323 11.6326 11.7249 11.7272 13.3922 13.4609 13.5422 13.5956 13.9076 13.9089 k = 0.5000 0.2887 0.2041 ( 4850 PWs) bands (ev): -66.7188 -66.7188 -36.5103 -36.5103 -35.3101 -35.3101 -35.3093 -35.3093 1.1932 1.1932 5.2687 5.2687 6.1577 6.1577 6.7074 6.7074 7.1484 7.1484 8.1105 8.1105 8.1709 8.1709 10.2288 10.2288 10.3064 10.3064 11.6029 11.6029 11.6331 11.6331 11.7270 11.7270 13.4471 13.4471 13.5598 13.5598 13.9042 13.9042 k = 0.5000 0.2887 0.2041 ( 4850 PWs) bands (ev): -66.7188 -66.7188 -36.5103 -36.5103 -35.3101 -35.3101 -35.3093 -35.3093 1.1932 1.1932 5.2687 5.2687 6.1577 6.1577 6.7074 6.7074 7.1484 7.1484 8.1105 8.1105 8.1709 8.1709 10.2288 10.2288 10.3064 10.3064 11.6029 11.6029 11.6331 11.6331 11.7270 11.7270 13.4471 13.4471 13.5598 13.5598 13.9042 13.9042 k = 0.4961 0.2864 0.2169 ( 4852 PWs) bands (ev): -66.7190 -66.7190 -36.5104 -36.5103 -35.3101 -35.3101 -35.3093 -35.3093 1.1925 1.1952 5.2666 5.2722 6.1580 6.1580 6.7051 6.7100 7.1430 7.1536 8.1108 8.1108 8.1643 8.1770 10.2246 10.2281 10.3043 10.3043 11.6010 11.6030 11.6325 11.6326 11.7255 11.7279 13.3941 13.4614 13.5429 13.5952 13.9086 13.9088 k = 0.4922 0.2842 0.2296 ( 4866 PWs) bands (ev): -66.7204 -66.7204 -36.5104 -36.5104 -35.3101 -35.3101 -35.3093 -35.3093 1.1930 1.1986 5.2659 5.2770 6.1585 6.1586 6.7029 6.7126 7.1373 7.1586 8.1112 8.1114 8.1572 8.1826 10.2156 10.2227 10.2980 10.2981 11.5893 11.5944 11.6244 11.6258 11.7238 11.7287 13.3282 13.4212 13.5584 13.6226 13.9229 13.9243 k = 0.4883 0.2819 0.2424 ( 4867 PWs) bands (ev): -66.7205 -66.7205 -36.5104 -36.5104 -35.3101 -35.3101 -35.3093 -35.3093 1.1949 1.2032 5.2666 5.2833 6.1596 6.1598 6.7011 6.7158 7.1315 7.1637 8.1125 8.1130 8.1500 8.1882 10.2038 10.2141 10.2900 10.2905 11.5824 11.5900 11.6212 11.6228 11.7245 11.7314 13.2578 13.3652 13.5692 13.6361 13.9520 13.9558 k = 0.4844 0.2797 0.2552 ( 4864 PWs) bands (ev): -66.7202 -66.7202 -36.5104 -36.5103 -35.3101 -35.3101 -35.3093 -35.3093 1.1981 1.2091 5.2688 5.2911 6.1612 6.1616 6.6998 6.7195 7.1252 7.1689 8.1138 8.1153 8.1428 8.1936 10.1873 10.2006 10.2803 10.2814 11.5748 11.5858 11.6197 11.6221 11.7258 11.7346 13.1833 13.3033 13.5657 13.6353 13.9938 14.0008 k = 0.4805 0.2774 0.2679 ( 4866 PWs) bands (ev): -66.7204 -66.7204 -36.5104 -36.5103 -35.3101 -35.3101 -35.3093 -35.3093 1.2025 1.2163 5.2723 5.3003 6.1631 6.1638 6.6986 6.7234 7.1186 7.1741 8.1145 8.1183 8.1360 8.1988 10.1656 10.1810 10.2676 10.2702 11.5604 11.5758 11.6181 11.6226 11.7267 11.7379 13.1062 13.2384 13.5457 13.6188 14.0446 14.0549 k = 0.4766 0.2751 0.2807 ( 4863 PWs) bands (ev): -66.7201 -66.7201 -36.5104 -36.5103 -35.3102 -35.3101 -35.3093 -35.3093 1.2082 1.2246 5.2770 5.3108 6.1654 6.1667 6.6978 6.7280 7.1115 7.1795 8.1128 8.1221 8.1317 8.2039 10.1399 10.1568 10.2542 10.2588 11.5472 11.5672 11.6198 11.6257 11.7249 11.7377 13.0300 13.1732 13.5148 13.5916 14.1030 14.1163 k = 0.4727 0.2729 0.2934 ( 4861 PWs) bands (ev): -66.7199 -66.7199 -36.5104 -36.5103 -35.3102 -35.3101 -35.3093 -35.3093 1.2150 1.2342 5.2831 5.3228 6.1679 6.1699 6.6972 6.7331 7.1039 7.1851 8.1065 8.1264 8.1316 8.2091 10.1089 10.1266 10.2384 10.2456 11.5324 11.5564 11.6197 11.6264 11.7266 11.7410 12.9534 13.1068 13.4734 13.5540 14.1652 14.1808 k = 0.4688 0.2706 0.3062 ( 4865 PWs) bands (ev): -66.7203 -66.7203 -36.5104 -36.5103 -35.3102 -35.3101 -35.3093 -35.3093 1.2230 1.2448 5.2905 5.3361 6.1706 6.1736 6.6968 6.7385 7.0957 7.1908 8.0970 8.1313 8.1343 8.2143 10.0718 10.0897 10.2201 10.2305 11.5153 11.5434 11.6202 11.6275 11.7271 11.7430 12.8744 13.0371 13.4234 13.5078 14.2287 14.2453 k = 0.4648 0.2684 0.3189 ( 4865 PWs) bands (ev): -66.7203 -66.7203 -36.5105 -36.5103 -35.3102 -35.3101 -35.3093 -35.3093 1.2321 1.2565 5.2990 5.3507 6.1735 6.1777 6.6968 6.7447 7.0870 7.1969 8.0859 8.1368 8.1385 8.2197 10.0305 10.0481 10.2013 10.2155 11.4989 11.5312 11.6219 11.6298 11.7282 11.7457 12.7968 12.9674 13.3690 13.4568 14.2931 14.3097 k = 0.4609 0.2661 0.3317 ( 4863 PWs) bands (ev): -66.7201 -66.7200 -36.5105 -36.5103 -35.3102 -35.3101 -35.3093 -35.3093 1.2423 1.2692 5.3086 5.3666 6.1765 6.1822 6.6971 6.7515 7.0777 7.2032 8.0737 8.1429 8.1436 8.2255 9.9857 10.0025 10.1812 10.1994 11.4824 11.5188 11.6240 11.6322 11.7300 11.7488 12.7224 12.8994 13.3097 13.4005 14.3569 14.3722 k = 0.4570 0.2639 0.3445 ( 4862 PWs) bands (ev): -66.7199 -66.7199 -36.5105 -36.5103 -35.3102 -35.3101 -35.3093 -35.3093 1.2534 1.2828 5.3192 5.3836 6.1798 6.1871 6.6978 6.7592 7.0678 7.2096 8.0604 8.1492 8.1492 8.2317 9.9362 9.9519 10.1597 10.1824 11.4674 11.5081 11.6263 11.6347 11.7308 11.7512 12.6483 12.8301 13.2470 13.3403 14.4192 14.4321 k = 0.4531 0.2616 0.3572 ( 4863 PWs) bands (ev): -66.7200 -66.7200 -36.5105 -36.5103 -35.3102 -35.3101 -35.3094 -35.3094 1.2655 1.2973 5.3308 5.4017 6.1830 6.1924 6.6988 6.7676 7.0572 7.2162 8.0460 8.1555 8.1557 8.2386 9.8824 9.8968 10.1371 10.1644 11.4509 11.4953 11.6298 11.6388 11.7326 11.7549 12.5736 12.7591 13.1813 13.2767 14.4784 14.4877 k = 0.4492 0.2594 0.3700 ( 4859 PWs) bands (ev): -66.7196 -66.7196 -36.5105 -36.5103 -35.3102 -35.3101 -35.3094 -35.3094 1.2784 1.3125 5.3431 5.4208 6.1864 6.1980 6.7001 6.7769 7.0461 7.2230 8.0309 8.1625 8.1625 8.2463 9.8266 9.8391 10.1145 10.1468 11.4373 11.4856 11.6337 11.6426 11.7340 11.7578 12.5033 12.6910 13.1154 13.2123 14.5342 14.5389 k = 0.4453 0.2571 0.3827 ( 4866 PWs) bands (ev): -66.7203 -66.7203 -36.5105 -36.5103 -35.3102 -35.3101 -35.3094 -35.3094 1.2920 1.3284 5.3560 5.4405 6.1898 6.2039 6.7017 6.7870 7.0344 7.2297 8.0147 8.1690 8.1700 8.2546 9.7679 9.7783 10.0886 10.1263 11.4194 11.4713 11.6361 11.6450 11.7332 11.7586 12.4351 12.6237 13.0435 13.1419 14.5846 14.5851 k = 0.4414 0.2548 0.3955 ( 4866 PWs) bands (ev): -66.7203 -66.7203 -36.5105 -36.5103 -35.3102 -35.3101 -35.3094 -35.3094 1.3062 1.3449 5.3694 5.4610 6.1935 6.2103 6.7037 6.7980 7.0221 7.2363 7.9978 8.1754 8.1782 8.2641 9.7075 9.7154 10.0630 10.1063 11.4081 11.4632 11.6390 11.6476 11.7340 11.7608 12.3690 12.5576 12.9726 13.0720 14.6252 14.6315 k = 0.4375 0.2526 0.4082 ( 4858 PWs) bands (ev): -66.7195 -66.7195 -36.5105 -36.5103 -35.3102 -35.3100 -35.3094 -35.3094 1.3210 1.3618 5.3832 5.4819 6.1975 6.2173 6.7062 6.8102 7.0096 7.2428 7.9803 8.1816 8.1872 8.2749 9.6467 9.6516 10.0380 10.0873 11.3970 11.4551 11.6446 11.6528 11.7356 11.7647 12.3111 12.4978 12.9033 13.0034 14.6602 14.6724 k = 0.4336 0.2503 0.4210 ( 4867 PWs) bands (ev): -66.7204 -66.7204 -36.5105 -36.5103 -35.3102 -35.3101 -35.3095 -35.3094 1.3363 1.3791 5.3970 5.5029 6.2018 6.2247 6.7086 6.8229 6.9965 7.2488 7.9619 8.1870 8.1966 8.2862 9.5840 9.5858 10.0096 10.0650 11.3842 11.4451 11.6459 11.6535 11.7346 11.7653 12.2499 12.4344 12.8283 12.9290 14.6893 14.7076 k = 0.4297 0.2481 0.4338 ( 4875 PWs) bands (ev): -66.7212 -66.7212 -36.5105 -36.5103 -35.3102 -35.3101 -35.3095 -35.3095 1.3519 1.3965 5.4107 5.5239 6.2066 6.2329 6.7112 6.8366 6.9833 7.2542 7.9430 8.1920 8.2067 8.2984 9.5199 9.5213 9.9807 10.0424 11.3727 11.4361 11.6470 11.6541 11.7334 11.7667 12.1934 12.3744 12.7532 12.8543 14.7131 14.7372 k = 0.4258 0.2458 0.4465 ( 4876 PWs) bands (ev): -66.7213 -66.7212 -36.5105 -36.5103 -35.3102 -35.3101 -35.3095 -35.3095 1.3676 1.4141 5.4240 5.5444 6.2122 6.2421 6.7140 6.8512 6.9701 7.2589 7.9239 8.1966 8.2175 8.3114 9.4545 9.4599 9.9520 10.0201 11.3656 11.4316 11.6510 11.6570 11.7338 11.7691 12.1424 12.3187 12.6790 12.7804 14.7319 14.7616 k = 0.4219 0.2436 0.4593 ( 4868 PWs) bands (ev): -66.7205 -66.7205 -36.5105 -36.5103 -35.3102 -35.3100 -35.3096 -35.3095 1.3835 1.4316 5.4368 5.5642 6.2188 6.2525 6.7167 6.8666 6.9573 7.2628 7.9049 8.2008 8.2292 8.3250 9.3902 9.4001 9.9243 9.9991 11.3635 11.4314 11.6560 11.6609 11.7363 11.7751 12.0971 12.2672 12.6077 12.7091 14.7463 14.7813 k = 0.4180 0.2413 0.4720 ( 4865 PWs) bands (ev): -66.7202 -66.7201 -36.5105 -36.5103 -35.3102 -35.3100 -35.3096 -35.3095 1.3993 1.4489 5.4486 5.5826 6.2263 6.2644 6.7191 6.8825 6.9450 7.2658 7.8860 8.2044 8.2414 8.3386 9.3273 9.3422 9.8967 9.9783 11.3589 11.4284 11.6604 11.6638 11.7359 11.7787 12.0551 12.2182 12.5377 12.6392 14.7561 14.7958 k = 0.4141 0.2391 0.4848 ( 4861 PWs) bands (ev): -66.7198 -66.7198 -36.5105 -36.5103 -35.3102 -35.3100 -35.3096 -35.3095 1.4149 1.4658 5.4590 5.5991 6.2352 6.2780 6.7208 6.8989 6.9337 7.2676 7.8678 8.2075 8.2543 8.3520 9.2662 9.2873 9.8698 9.9583 11.3560 11.4269 11.6648 11.6666 11.7355 11.7819 12.0150 12.1707 12.4708 12.5722 14.7620 14.8061 k = 0.4102 0.2368 0.4976 ( 4857 PWs) bands (ev): -66.7194 -66.7194 -36.5105 -36.5103 -35.3102 -35.3100 -35.3096 -35.3095 1.4301 1.4822 5.4679 5.6135 6.2455 6.2939 6.7217 6.9155 6.9238 7.2683 7.8506 8.2099 8.2676 8.3647 9.2079 9.2363 9.8424 9.9377 11.3561 11.4277 11.6691 11.6695 11.7339 11.7854 11.9805 12.1275 12.4030 12.5047 14.7645 14.8126 k = 0.4062 0.2345 0.5103 ( 4859 PWs) bands (ev): -66.7196 -66.7195 -36.5105 -36.5103 -35.3102 -35.3100 -35.3096 -35.3095 1.4448 1.4979 5.4750 5.6250 6.2574 6.3121 6.7213 6.9158 6.9319 7.2680 7.8345 8.2114 8.2811 8.3762 9.1526 9.1897 9.8150 9.9168 11.3537 11.4256 11.6701 11.6730 11.7308 11.7877 11.9485 12.0866 12.3357 12.4380 14.7636 14.8153 k = 0.4023 0.2323 0.5231 ( 4859 PWs) bands (ev): -66.7196 -66.7195 -36.5105 -36.5103 -35.3102 -35.3099 -35.3096 -35.3095 1.4589 1.5128 5.4800 5.6333 6.2710 6.3332 6.7198 6.9100 6.9481 7.2668 7.8200 8.2119 8.2947 8.3862 9.1010 9.1485 9.7885 9.8965 11.3536 11.4257 11.6706 11.6764 11.7270 11.7907 11.9215 12.0490 12.2713 12.3743 14.7598 14.8148 k = 0.3984 0.2300 0.5358 ( 4857 PWs) bands (ev): -66.7194 -66.7193 -36.5105 -36.5103 -35.3102 -35.3099 -35.3096 -35.3095 1.4721 1.5266 5.4827 5.6380 6.2863 6.3571 6.7171 6.9064 6.9636 7.2654 7.8073 8.2114 8.3082 8.3943 9.0540 9.1139 9.7624 9.8763 11.3561 11.4279 11.6703 11.6791 11.7219 11.7941 11.9014 12.0175 12.2078 12.3125 14.7538 14.8118 k = 0.3945 0.2278 0.5486 ( 4859 PWs) bands (ev): -66.7196 -66.7195 -36.5106 -36.5103 -35.3102 -35.3099 -35.3097 -35.3095 1.4843 1.5393 5.4830 5.6389 6.3031 6.3839 6.7135 6.9053 6.9781 7.2640 7.7965 8.2094 8.3209 8.3999 9.0116 9.0859 9.7371 9.8564 11.3587 11.4298 11.6682 11.6811 11.7145 11.7963 11.8836 11.9872 12.1467 12.2538 14.7451 14.8060 k = 0.3906 0.2255 0.5613 ( 4865 PWs) bands (ev): -66.7201 -66.7201 -36.5106 -36.5103 -35.3102 -35.3099 -35.3097 -35.3095 1.4954 1.5506 5.4808 5.6359 6.3212 6.4133 6.7096 6.9063 6.9914 7.2634 7.7877 8.2058 8.3325 8.4031 8.9746 9.0650 9.7126 9.8366 11.3601 11.4303 11.6641 11.6801 11.7054 11.7985 11.8692 11.9601 12.0882 12.1980 14.7342 14.7978 k = 0.3867 0.2233 0.5741 ( 4869 PWs) bands (ev): -66.7205 -66.7205 -36.5106 -36.5103 -35.3102 -35.3099 -35.3097 -35.3095 1.5051 1.5604 5.4761 5.6289 6.3403 6.4449 6.7063 6.9092 7.0032 7.2643 7.7809 8.2003 8.3422 8.4037 8.9438 9.0516 9.6903 9.8182 11.3648 11.4336 11.6583 11.6792 11.6941 11.7989 11.8574 11.9345 12.0365 12.1497 14.7211 14.7873 k = 0.3828 0.2210 0.5869 ( 4873 PWs) bands (ev): -66.7209 -66.7209 -36.5106 -36.5103 -35.3102 -35.3099 -35.3097 -35.3096 1.5134 1.5684 5.4689 5.6183 6.3601 6.4777 6.7049 6.9136 7.0135 7.2675 7.7761 8.1928 8.3498 8.4023 8.9200 9.0457 9.6693 9.8003 11.3687 11.4358 11.6517 11.6746 11.6816 11.7988 11.8493 11.9151 11.9906 12.1070 14.7064 14.7752 k = 0.3789 0.2188 0.5996 ( 4870 PWs) bands (ev): -66.7206 -66.7206 -36.5106 -36.5103 -35.3102 -35.3099 -35.3098 -35.3096 1.5200 1.5746 5.4596 5.6042 6.3800 6.5102 6.7071 6.9193 7.0226 7.2734 7.7731 8.1834 8.3548 8.3996 8.9037 9.0470 9.6504 9.7835 11.3778 11.4429 11.6449 11.6666 11.6689 11.7997 11.8449 11.9003 11.9541 12.0727 14.6906 14.7620 k = 0.3750 0.2165 0.6124 ( 4882 PWs) bands (ev): -66.7218 -66.7218 -36.5106 -36.5103 -35.3102 -35.3100 -35.3098 -35.3096 1.5248 1.5788 5.4481 5.5871 6.3993 6.5398 6.7150 6.9260 7.0306 7.2822 7.7717 8.1717 8.3564 8.3955 8.8949 9.0539 9.6323 9.7661 11.3826 11.4451 11.6289 11.6489 11.6546 11.7952 11.8385 11.8854 11.9245 12.0421 14.6727 14.7468 k = 0.6250-0.0722 0.4082 ( 4882 PWs) bands (ev): -66.7218 -66.7218 -36.5106 -36.5103 -35.3102 -35.3100 -35.3098 -35.3096 1.5248 1.5788 5.4481 5.5871 6.3993 6.5398 6.7150 6.9260 7.0306 7.2822 7.7717 8.1717 8.3564 8.3955 8.8949 9.0539 9.6323 9.7661 11.3826 11.4451 11.6289 11.6489 11.6546 11.7952 11.8385 11.8854 11.9245 12.0421 14.6727 14.7468 k = 0.6181-0.0842 0.4082 ( 4872 PWs) bands (ev): -66.7208 -66.7208 -36.5106 -36.5103 -35.3102 -35.3099 -35.3098 -35.3096 1.5310 1.5835 5.4257 5.5540 6.4332 6.5857 6.7379 6.9423 7.0429 7.3035 7.7721 8.1476 8.3553 8.3907 8.8895 9.0729 9.6047 9.7386 11.3991 11.4568 11.5977 11.6198 11.6474 11.7950 11.8378 11.8663 11.8985 12.0059 14.6385 14.7174 k = 0.6111-0.0962 0.4082 ( 4878 PWs) bands (ev): -66.7214 -66.7214 -36.5106 -36.5103 -35.3102 -35.3099 -35.3098 -35.3096 1.5360 1.5868 5.4025 5.5205 6.4666 6.6235 6.7647 6.9655 7.0515 7.3298 7.7750 8.1196 8.3508 8.3902 8.8897 9.0925 9.5758 9.7096 11.4126 11.4629 11.5540 11.5796 11.6385 11.7890 11.8326 11.8439 11.8808 11.9740 14.5995 14.6830 k = 0.6042-0.1083 0.4082 ( 4894 PWs) bands (ev): -66.7231 -66.7230 -36.5106 -36.5104 -35.3103 -35.3100 -35.3098 -35.3096 1.5401 1.5889 5.3792 5.4872 6.4988 6.6531 6.7926 6.9976 7.0569 7.3602 7.7804 8.0894 8.3434 8.3930 8.8951 9.1123 9.5467 9.6800 11.4179 11.4578 11.5055 11.5366 11.6311 11.7802 11.8256 11.8268 11.8659 11.9473 14.5557 14.6434 k = 0.5972-0.1203 0.4082 ( 4890 PWs) bands (ev): -66.7227 -66.7227 -36.5106 -36.5104 -35.3103 -35.3100 -35.3098 -35.3096 1.5433 1.5900 5.3562 5.4547 6.5299 6.6766 6.8179 7.0400 7.0596 7.3937 7.7886 8.0587 8.3338 8.3980 8.9068 9.1339 9.5188 9.6511 11.4285 11.4461 11.4644 11.5122 11.6310 11.7746 11.8191 11.8233 11.8577 11.9277 14.5087 14.6005 k = 0.5903-0.1323 0.4082 ( 4882 PWs) bands (ev): -66.7219 -66.7219 -36.5106 -36.5104 -35.3102 -35.3100 -35.3098 -35.3096 1.5458 1.5901 5.3338 5.4232 6.5596 6.6962 6.8383 7.0598 7.0913 7.4286 7.7996 8.0280 8.3225 8.4045 8.9239 9.1562 9.4913 9.6221 11.4142 11.4154 11.4480 11.5074 11.6357 11.7701 11.8149 11.8226 11.8542 11.9124 14.4580 14.5532 k = 0.5833-0.1443 0.4082 ( 4870 PWs) bands (ev): -66.7208 -66.7207 -36.5106 -36.5103 -35.3102 -35.3100 -35.3098 -35.3096 1.5478 1.5894 5.3123 5.3931 6.5877 6.7138 6.8538 7.0578 7.1491 7.4637 7.8133 7.9977 8.3101 8.4116 8.9462 9.1793 9.4647 9.5933 11.3751 11.3765 11.4582 11.5118 11.6411 11.7677 11.8130 11.8220 11.8542 11.9040 14.4039 14.5017 k = 0.5764-0.1564 0.4082 ( 4866 PWs) bands (ev): -66.7204 -66.7204 -36.5105 -36.5103 -35.3102 -35.3100 -35.3097 -35.3096 1.5493 1.5881 5.2919 5.3645 6.6141 6.7301 6.8652 7.0536 7.2105 7.4976 7.8293 7.9682 8.2972 8.4187 8.9728 9.2022 9.4382 9.5637 11.3341 11.3354 11.4672 11.5166 11.6470 11.7645 11.8079 11.8195 11.8531 11.8936 14.3472 14.4464 k = 0.5694-0.1684 0.4082 ( 4870 PWs) bands (ev): -66.7208 -66.7208 -36.5105 -36.5104 -35.3102 -35.3100 -35.3097 -35.3096 1.5505 1.5863 5.2729 5.3377 6.6388 6.7459 6.8731 7.0475 7.2731 7.5293 7.8466 7.9398 8.2849 8.4253 9.0029 9.2243 9.4127 9.5341 11.2937 11.2944 11.4724 11.5180 11.6514 11.7616 11.8016 11.8151 11.8494 11.8834 14.2888 14.3881 k = 0.5625-0.1804 0.4082 ( 4878 PWs) bands (ev): -66.7216 -66.7216 -36.5105 -36.5104 -35.3102 -35.3100 -35.3098 -35.3096 1.5514 1.5841 5.2554 5.3128 6.6622 6.7616 6.8782 7.0394 7.3355 7.5584 7.8641 7.9128 8.2745 8.4310 9.0359 9.2453 9.3888 9.5047 11.2535 11.2537 11.4750 11.5171 11.6560 11.7586 11.7964 11.8103 11.8449 11.8745 14.2302 14.3279 k = 0.5556-0.1925 0.4082 ( 4870 PWs) bands (ev): -66.7208 -66.7208 -36.5105 -36.5104 -35.3102 -35.3100 -35.3097 -35.3096 1.5522 1.5816 5.2397 5.2899 6.6844 6.7775 6.8808 7.0298 7.3970 7.5848 7.8803 7.8877 8.2673 8.4353 9.0712 9.2652 9.3678 9.4765 11.2246 11.2250 11.4789 11.5182 11.6666 11.7596 11.7957 11.8098 11.8445 11.8697 14.1733 14.2675 k = 0.5486-0.2045 0.4082 ( 4870 PWs) bands (ev): -66.7208 -66.7208 -36.5105 -36.5104 -35.3102 -35.3100 -35.3097 -35.3096 1.5530 1.5789 5.2259 5.2692 6.7055 6.7935 6.8810 7.0187 7.4565 7.6084 7.8641 7.8928 8.2646 8.4376 9.1076 9.2823 9.3497 9.4486 11.1942 11.1949 11.4815 11.5176 11.6764 11.7586 11.7941 11.8074 11.8423 11.8633 14.1194 14.2081 k = 0.5417-0.2165 0.4082 ( 4856 PWs) bands (ev): -66.7194 -66.7194 -36.5105 -36.5104 -35.3102 -35.3100 -35.3097 -35.3096 1.5538 1.5762 5.2141 5.2507 6.7257 6.8098 6.8791 7.0064 7.5138 7.6296 7.8424 7.9000 8.2674 8.4376 9.1446 9.2950 9.3372 9.4223 11.1740 11.1749 11.4846 11.5180 11.6910 11.7580 11.7985 11.8099 11.8459 11.8608 14.0702 14.1514 k = 0.5347-0.2285 0.4082 ( 4856 PWs) bands (ev): -66.7195 -66.7194 -36.5105 -36.5104 -35.3101 -35.3100 -35.3096 -35.3096 1.5546 1.5734 5.2043 5.2346 6.7448 6.8264 6.8750 6.9927 7.5678 7.6487 7.8221 7.8996 8.2762 8.4346 9.1804 9.2987 9.3330 9.3972 11.1514 11.1523 11.4867 11.5156 11.7006 11.7562 11.8002 11.8088 11.8422 11.8549 14.0270 14.0986 k = 0.5278-0.2406 0.4082 ( 4850 PWs) bands (ev): -66.7189 -66.7189 -36.5105 -36.5104 -35.3101 -35.3101 -35.3096 -35.3095 1.5556 1.5707 5.1967 5.2208 6.7631 6.8430 6.8691 6.9781 7.6187 7.6662 7.8036 7.8921 8.2904 8.4284 9.2144 9.2958 9.3356 9.3740 11.1374 11.1383 11.4909 11.5151 11.7096 11.7517 11.8040 11.8090 11.8396 11.8493 13.9914 14.0513 k = 0.5208-0.2526 0.4082 ( 4854 PWs) bands (ev): -66.7193 -66.7193 -36.5105 -36.5104 -35.3101 -35.3101 -35.3096 -35.3096 1.5567 1.5681 5.1914 5.2093 6.7804 6.8566 6.8644 6.9625 7.6650 7.6823 7.7872 7.8772 8.3086 8.4187 9.2450 9.2924 9.3376 9.3532 11.1208 11.1215 11.4928 11.5114 11.7173 11.7487 11.8067 11.8084 11.8332 11.8420 13.9644 14.0110 k = 0.5139-0.2646 0.4082 ( 4854 PWs) bands (ev): -66.7193 -66.7193 -36.5104 -36.5104 -35.3101 -35.3101 -35.3096 -35.3096 1.5580 1.5657 5.1884 5.2003 6.7967 6.8499 6.8785 6.9463 7.6975 7.7047 7.7749 7.8561 8.3291 8.4058 9.2714 9.2918 9.3357 9.3363 11.1105 11.1110 11.4952 11.5079 11.7248 11.7454 11.8105 11.8117 11.8280 11.8359 13.9469 13.9788 k = 0.5069-0.2766 0.4082 ( 4862 PWs) bands (ev): -66.7201 -66.7201 -36.5104 -36.5104 -35.3101 -35.3101 -35.3096 -35.3096 1.5596 1.5634 5.1878 5.1937 6.8119 6.8387 6.8954 6.9296 7.7115 7.7271 7.7765 7.8298 8.3503 8.3896 9.2911 9.2942 9.3234 9.3306 11.1023 11.1025 11.4962 11.5026 11.7283 11.7381 11.8116 11.8149 11.8213 11.8275 13.9395 13.9557 k = 0.5000-0.2887 0.4082 ( 4880 PWs) bands (ev): -66.7219 -66.7219 -36.5105 -36.5105 -35.3102 -35.3102 -35.3097 -35.3097 1.5614 1.5614 5.1896 5.1896 6.8257 6.8257 6.9125 6.9125 7.7234 7.7234 7.8003 7.8003 8.3709 8.3709 9.2971 9.2971 9.3225 9.3225 11.0952 11.0952 11.4955 11.4955 11.7292 11.7292 11.8096 11.8096 11.8157 11.8157 13.9423 13.9423 Writing output data file MnSbPt.save init_run : 0.90s CPU 0.53s WALL ( 1 calls) electrons : 237.63s CPU 147.92s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.12s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 237.62s CPU 147.91s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.22s CPU 0.12s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.42s WALL ( 339 calls) cegterg : 210.14s CPU 131.27s WALL ( 387 calls) Called by sum_band: Called by *egterg: h_psi : 150.52s CPU 88.13s WALL ( 6119 calls) s_psi : 5.56s CPU 3.32s WALL ( 6119 calls) g_psi : 0.40s CPU 0.22s WALL ( 5393 calls) cdiaghg : 53.09s CPU 37.15s WALL ( 5732 calls) cegterg:over : 8.48s CPU 5.44s WALL ( 5393 calls) cegterg:upda : 7.07s CPU 4.61s WALL ( 5393 calls) cegterg:last : 3.66s CPU 2.41s WALL ( 1270 calls) cdiaghg:chol : 3.12s CPU 2.13s WALL ( 5732 calls) cdiaghg:inve : 1.47s CPU 1.06s WALL ( 5732 calls) cdiaghg:para : 2.91s CPU 2.06s WALL ( 11464 calls) Called by h_psi: h_psi:vloc : 134.39s CPU 78.29s WALL ( 6119 calls) h_psi:vnl : 15.84s CPU 9.63s WALL ( 6119 calls) add_vuspsi : 9.25s CPU 5.57s WALL ( 6119 calls) General routines calbec : 6.54s CPU 4.04s WALL ( 6119 calls) fft : 0.03s CPU 0.02s WALL ( 19 calls) ffts : 0.03s CPU 0.02s WALL ( 4 calls) fftw : 125.06s CPU 72.70s WALL ( 601372 calls) interpolate : 0.03s CPU 0.02s WALL ( 4 calls) davcio : 0.51s CPU 0.81s WALL ( 678 calls) Parallel routines fft_scatter : 55.06s CPU 33.49s WALL ( 601395 calls) PWSCF : 4m12.36s CPU 2m55.37s WALL This run was terminated on: 4:16:41 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=