Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:42: 7 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: ./CdCuSb.save/ file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 85 24 7 3141 478 75 Max 86 25 8 3144 494 79 Sum 3091 889 253 113131 17477 2741 bravais-lattice index = 14 lattice parameter (alat) = 8.3682 a.u. unit-cell volume = 414.3618 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 639.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.368191 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) Sb 5.00 121.76000 Sb( 1.00) Cu 11.00 63.54600 Cu( 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= 337 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 2) = ( 0.0098039 -0.0056603 0.0080049), wk = 0.0029674 k( 3) = ( 0.0196078 -0.0113206 0.0160097), wk = 0.0029674 k( 4) = ( 0.0294118 -0.0169809 0.0240146), wk = 0.0029674 k( 5) = ( 0.0392157 -0.0226412 0.0320195), wk = 0.0029674 k( 6) = ( 0.0490196 -0.0283015 0.0400243), wk = 0.0029674 k( 7) = ( 0.0588235 -0.0339618 0.0480292), wk = 0.0029674 k( 8) = ( 0.0686275 -0.0396221 0.0560341), wk = 0.0029674 k( 9) = ( 0.0784314 -0.0452824 0.0640389), wk = 0.0029674 k( 10) = ( 0.0882353 -0.0509427 0.0720438), wk = 0.0029674 k( 11) = ( 0.0980392 -0.0566030 0.0800487), wk = 0.0029674 k( 12) = ( 0.1078431 -0.0622633 0.0880536), wk = 0.0029674 k( 13) = ( 0.1176471 -0.0679236 0.0960584), wk = 0.0029674 k( 14) = ( 0.1274510 -0.0735839 0.1040633), wk = 0.0029674 k( 15) = ( 0.1372549 -0.0792442 0.1120682), wk = 0.0029674 k( 16) = ( 0.1470588 -0.0849044 0.1200730), wk = 0.0029674 k( 17) = ( 0.1568627 -0.0905648 0.1280779), wk = 0.0029674 k( 18) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0029674 k( 19) = ( 0.1764706 -0.1018853 0.1440876), wk = 0.0029674 k( 20) = ( 0.1862745 -0.1075456 0.1520925), wk = 0.0029674 k( 21) = ( 0.1960784 -0.1132059 0.1600974), wk = 0.0029674 k( 22) = ( 0.2058823 -0.1188662 0.1681022), wk = 0.0029674 k( 23) = ( 0.2156863 -0.1245265 0.1761071), wk = 0.0029674 k( 24) = ( 0.2254902 -0.1301868 0.1841120), wk = 0.0029674 k( 25) = ( 0.2352941 -0.1358471 0.1921168), wk = 0.0029674 k( 26) = ( 0.2450980 -0.1415074 0.2001217), wk = 0.0029674 k( 27) = ( 0.2549020 -0.1471677 0.2081266), wk = 0.0029674 k( 28) = ( 0.2647059 -0.1528280 0.2161314), wk = 0.0029674 k( 29) = ( 0.2745098 -0.1584883 0.2241363), wk = 0.0029674 k( 30) = ( 0.2843137 -0.1641486 0.2321412), wk = 0.0029674 k( 31) = ( 0.2941177 -0.1698089 0.2401461), wk = 0.0029674 k( 32) = ( 0.3039216 -0.1754692 0.2481509), wk = 0.0029674 k( 33) = ( 0.3137255 -0.1811295 0.2561558), wk = 0.0029674 k( 34) = ( 0.3235294 -0.1867898 0.2641607), wk = 0.0029674 k( 35) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0029674 k( 36) = ( 0.3431373 -0.1981104 0.2801704), wk = 0.0029674 k( 37) = ( 0.3529412 -0.2037707 0.2881753), wk = 0.0029674 k( 38) = ( 0.3627451 -0.2094310 0.2961801), wk = 0.0029674 k( 39) = ( 0.3725490 -0.2150913 0.3041850), wk = 0.0029674 k( 40) = ( 0.3823529 -0.2207516 0.3121899), wk = 0.0029674 k( 41) = ( 0.3921569 -0.2264119 0.3201947), wk = 0.0029674 k( 42) = ( 0.4019608 -0.2320722 0.3281996), wk = 0.0029674 k( 43) = ( 0.4117647 -0.2377325 0.3362045), wk = 0.0029674 k( 44) = ( 0.4215686 -0.2433928 0.3442093), wk = 0.0029674 k( 45) = ( 0.4313726 -0.2490531 0.3522142), wk = 0.0029674 k( 46) = ( 0.4411765 -0.2547134 0.3602191), wk = 0.0029674 k( 47) = ( 0.4509804 -0.2603736 0.3682239), wk = 0.0029674 k( 48) = ( 0.4607843 -0.2660339 0.3762288), wk = 0.0029674 k( 49) = ( 0.4705882 -0.2716942 0.3842337), wk = 0.0029674 k( 50) = ( 0.4803922 -0.2773545 0.3922386), wk = 0.0029674 k( 51) = ( 0.4901961 -0.2830148 0.4002434), wk = 0.0029674 k( 52) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029674 k( 53) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029674 k( 54) = ( 0.5000000 -0.2775723 0.4160992), wk = 0.0029674 k( 55) = ( 0.5000000 -0.2664694 0.4239501), wk = 0.0029674 k( 56) = ( 0.5000000 -0.2553665 0.4318011), wk = 0.0029674 k( 57) = ( 0.5000000 -0.2442636 0.4396520), wk = 0.0029674 k( 58) = ( 0.5000000 -0.2331607 0.4475029), wk = 0.0029674 k( 59) = ( 0.5000000 -0.2220578 0.4553539), wk = 0.0029674 k( 60) = ( 0.5000000 -0.2109549 0.4632048), wk = 0.0029674 k( 61) = ( 0.5000000 -0.1998520 0.4710557), wk = 0.0029674 k( 62) = ( 0.5000000 -0.1887491 0.4789066), wk = 0.0029674 k( 63) = ( 0.5000000 -0.1776462 0.4867576), wk = 0.0029674 k( 64) = ( 0.5000000 -0.1665433 0.4946085), wk = 0.0029674 k( 65) = ( 0.5000000 -0.1554405 0.5024594), wk = 0.0029674 k( 66) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0029674 k( 67) = ( 0.5000000 -0.1332347 0.5181613), wk = 0.0029674 k( 68) = ( 0.5000000 -0.1221318 0.5260122), wk = 0.0029674 k( 69) = ( 0.5000000 -0.1110289 0.5338631), wk = 0.0029674 k( 70) = ( 0.5000000 -0.0999260 0.5417141), wk = 0.0029674 k( 71) = ( 0.5000000 -0.0888231 0.5495650), wk = 0.0029674 k( 72) = ( 0.5000000 -0.0777202 0.5574159), wk = 0.0029674 k( 73) = ( 0.5000000 -0.0666173 0.5652669), wk = 0.0029674 k( 74) = ( 0.5000000 -0.0555144 0.5731178), wk = 0.0029674 k( 75) = ( 0.5000000 -0.0444116 0.5809687), wk = 0.0029674 k( 76) = ( 0.5000000 -0.0333087 0.5888197), wk = 0.0029674 k( 77) = ( 0.5000000 -0.0222058 0.5966706), wk = 0.0029674 k( 78) = ( 0.5000000 -0.0111029 0.6045215), wk = 0.0029674 k( 79) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0029674 k( 80) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0029674 k( 81) = ( 0.4930556 0.0120281 0.6123724), wk = 0.0029674 k( 82) = ( 0.4861111 0.0240563 0.6123724), wk = 0.0029674 k( 83) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0029674 k( 84) = ( 0.4722222 0.0481125 0.6123724), wk = 0.0029674 k( 85) = ( 0.4652778 0.0601406 0.6123724), wk = 0.0029674 k( 86) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0029674 k( 87) = ( 0.4513889 0.0841969 0.6123724), wk = 0.0029674 k( 88) = ( 0.4444444 0.0962251 0.6123724), wk = 0.0029674 k( 89) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0029674 k( 90) = ( 0.4305556 0.1202813 0.6123724), wk = 0.0029674 k( 91) = ( 0.4236111 0.1323094 0.6123724), wk = 0.0029674 k( 92) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0029674 k( 93) = ( 0.4097222 0.1563657 0.6123724), wk = 0.0029674 k( 94) = ( 0.4027778 0.1683938 0.6123724), wk = 0.0029674 k( 95) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0029674 k( 96) = ( 0.3888889 0.1924501 0.6123724), wk = 0.0029674 k( 97) = ( 0.3819444 0.2044782 0.6123724), wk = 0.0029674 k( 98) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029674 k( 99) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029674 k( 100) = ( 0.3680556 0.2124970 0.6010322), wk = 0.0029674 k( 101) = ( 0.3611111 0.2084876 0.5896920), wk = 0.0029674 k( 102) = ( 0.3541667 0.2044782 0.5783517), wk = 0.0029674 k( 103) = ( 0.3472222 0.2004688 0.5670115), wk = 0.0029674 k( 104) = ( 0.3402778 0.1964595 0.5556713), wk = 0.0029674 k( 105) = ( 0.3333333 0.1924501 0.5443311), wk = 0.0029674 k( 106) = ( 0.3263889 0.1884407 0.5329908), wk = 0.0029674 k( 107) = ( 0.3194444 0.1844313 0.5216506), wk = 0.0029674 k( 108) = ( 0.3125000 0.1804220 0.5103104), wk = 0.0029674 k( 109) = ( 0.3055556 0.1764126 0.4989701), wk = 0.0029674 k( 110) = ( 0.2986111 0.1724032 0.4876299), wk = 0.0029674 k( 111) = ( 0.2916667 0.1683938 0.4762897), wk = 0.0029674 k( 112) = ( 0.2847222 0.1643845 0.4649494), wk = 0.0029674 k( 113) = ( 0.2777778 0.1603751 0.4536092), wk = 0.0029674 k( 114) = ( 0.2708333 0.1563657 0.4422690), wk = 0.0029674 k( 115) = ( 0.2638889 0.1523563 0.4309288), wk = 0.0029674 k( 116) = ( 0.2569444 0.1483469 0.4195885), wk = 0.0029674 k( 117) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0029674 k( 118) = ( 0.2430556 0.1403282 0.3969081), wk = 0.0029674 k( 119) = ( 0.2361111 0.1363188 0.3855678), wk = 0.0029674 k( 120) = ( 0.2291667 0.1323094 0.3742276), wk = 0.0029674 k( 121) = ( 0.2222222 0.1283001 0.3628874), wk = 0.0029674 k( 122) = ( 0.2152778 0.1242907 0.3515471), wk = 0.0029674 k( 123) = ( 0.2083333 0.1202813 0.3402069), wk = 0.0029674 k( 124) = ( 0.2013889 0.1162719 0.3288667), wk = 0.0029674 k( 125) = ( 0.1944444 0.1122625 0.3175265), wk = 0.0029674 k( 126) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0029674 k( 127) = ( 0.1805556 0.1042438 0.2948460), wk = 0.0029674 k( 128) = ( 0.1736111 0.1002344 0.2835058), wk = 0.0029674 k( 129) = ( 0.1666667 0.0962250 0.2721655), wk = 0.0029674 k( 130) = ( 0.1597222 0.0922157 0.2608253), wk = 0.0029674 k( 131) = ( 0.1527778 0.0882063 0.2494851), wk = 0.0029674 k( 132) = ( 0.1458333 0.0841969 0.2381448), wk = 0.0029674 k( 133) = ( 0.1388889 0.0801875 0.2268046), wk = 0.0029674 k( 134) = ( 0.1319444 0.0761782 0.2154644), wk = 0.0029674 k( 135) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0029674 k( 136) = ( 0.1180556 0.0681594 0.1927839), wk = 0.0029674 k( 137) = ( 0.1111111 0.0641500 0.1814437), wk = 0.0029674 k( 138) = ( 0.1041667 0.0601407 0.1701034), wk = 0.0029674 k( 139) = ( 0.0972222 0.0561313 0.1587632), wk = 0.0029674 k( 140) = ( 0.0902778 0.0521219 0.1474230), wk = 0.0029674 k( 141) = ( 0.0833333 0.0481125 0.1360828), wk = 0.0029674 k( 142) = ( 0.0763889 0.0441031 0.1247425), wk = 0.0029674 k( 143) = ( 0.0694444 0.0400938 0.1134023), wk = 0.0029674 k( 144) = ( 0.0625000 0.0360844 0.1020621), wk = 0.0029674 k( 145) = ( 0.0555556 0.0320750 0.0907218), wk = 0.0029674 k( 146) = ( 0.0486111 0.0280656 0.0793816), wk = 0.0029674 k( 147) = ( 0.0416667 0.0240563 0.0680414), wk = 0.0029674 k( 148) = ( 0.0347222 0.0200469 0.0567011), wk = 0.0029674 k( 149) = ( 0.0277778 0.0160375 0.0453609), wk = 0.0029674 k( 150) = ( 0.0208333 0.0120281 0.0340207), wk = 0.0029674 k( 151) = ( 0.0138889 0.0080188 0.0226805), wk = 0.0029674 k( 152) = ( 0.0069444 0.0040094 0.0113402), wk = 0.0029674 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 155) = ( 0.0113636 0.0065608 0.0046392), wk = 0.0029674 k( 156) = ( 0.0227273 0.0131216 0.0092784), wk = 0.0029674 k( 157) = ( 0.0340909 0.0196824 0.0139176), wk = 0.0029674 k( 158) = ( 0.0454546 0.0262432 0.0185567), wk = 0.0029674 k( 159) = ( 0.0568182 0.0328040 0.0231959), wk = 0.0029674 k( 160) = ( 0.0681818 0.0393648 0.0278351), wk = 0.0029674 k( 161) = ( 0.0795455 0.0459256 0.0324743), wk = 0.0029674 k( 162) = ( 0.0909091 0.0524864 0.0371135), wk = 0.0029674 k( 163) = ( 0.1022727 0.0590472 0.0417527), wk = 0.0029674 k( 164) = ( 0.1136364 0.0656080 0.0463918), wk = 0.0029674 k( 165) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0029674 k( 166) = ( 0.1363636 0.0787296 0.0556702), wk = 0.0029674 k( 167) = ( 0.1477273 0.0852904 0.0603094), wk = 0.0029674 k( 168) = ( 0.1590909 0.0918512 0.0649486), wk = 0.0029674 k( 169) = ( 0.1704546 0.0984120 0.0695878), wk = 0.0029674 k( 170) = ( 0.1818182 0.1049728 0.0742270), wk = 0.0029674 k( 171) = ( 0.1931818 0.1115336 0.0788661), wk = 0.0029674 k( 172) = ( 0.2045454 0.1180944 0.0835053), wk = 0.0029674 k( 173) = ( 0.2159091 0.1246552 0.0881445), wk = 0.0029674 k( 174) = ( 0.2272727 0.1312160 0.0927837), wk = 0.0029674 k( 175) = ( 0.2386364 0.1377768 0.0974229), wk = 0.0029674 k( 176) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0029674 k( 177) = ( 0.2613636 0.1508984 0.1067013), wk = 0.0029674 k( 178) = ( 0.2727273 0.1574592 0.1113404), wk = 0.0029674 k( 179) = ( 0.2840909 0.1640200 0.1159796), wk = 0.0029674 k( 180) = ( 0.2954545 0.1705808 0.1206188), wk = 0.0029674 k( 181) = ( 0.3068182 0.1771416 0.1252580), wk = 0.0029674 k( 182) = ( 0.3181818 0.1837024 0.1298972), wk = 0.0029674 k( 183) = ( 0.3295455 0.1902632 0.1345364), wk = 0.0029674 k( 184) = ( 0.3409091 0.1968240 0.1391756), wk = 0.0029674 k( 185) = ( 0.3522727 0.2033848 0.1438147), wk = 0.0029674 k( 186) = ( 0.3636364 0.2099456 0.1484539), wk = 0.0029674 k( 187) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0029674 k( 188) = ( 0.3863636 0.2230672 0.1577323), wk = 0.0029674 k( 189) = ( 0.3977273 0.2296279 0.1623715), wk = 0.0029674 k( 190) = ( 0.4090909 0.2361887 0.1670107), wk = 0.0029674 k( 191) = ( 0.4204545 0.2427495 0.1716499), wk = 0.0029674 k( 192) = ( 0.4318182 0.2493103 0.1762890), wk = 0.0029674 k( 193) = ( 0.4431818 0.2558711 0.1809282), wk = 0.0029674 k( 194) = ( 0.4545455 0.2624319 0.1855674), wk = 0.0029674 k( 195) = ( 0.4659091 0.2689927 0.1902066), wk = 0.0029674 k( 196) = ( 0.4772727 0.2755535 0.1948458), wk = 0.0029674 k( 197) = ( 0.4886364 0.2821143 0.1994850), wk = 0.0029674 k( 198) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029674 k( 199) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029674 k( 200) = ( 0.5040323 0.2770350 0.2107088), wk = 0.0029674 k( 201) = ( 0.5080645 0.2653949 0.2172934), wk = 0.0029674 k( 202) = ( 0.5120968 0.2537548 0.2238781), wk = 0.0029674 k( 203) = ( 0.5161290 0.2421146 0.2304627), wk = 0.0029674 k( 204) = ( 0.5201613 0.2304745 0.2370474), wk = 0.0029674 k( 205) = ( 0.5241936 0.2188344 0.2436320), wk = 0.0029674 k( 206) = ( 0.5282258 0.2071943 0.2502167), wk = 0.0029674 k( 207) = ( 0.5322581 0.1955541 0.2568013), wk = 0.0029674 k( 208) = ( 0.5362903 0.1839140 0.2633860), wk = 0.0029674 k( 209) = ( 0.5403226 0.1722739 0.2699706), wk = 0.0029674 k( 210) = ( 0.5443548 0.1606337 0.2765553), wk = 0.0029674 k( 211) = ( 0.5483871 0.1489936 0.2831399), wk = 0.0029674 k( 212) = ( 0.5524193 0.1373535 0.2897246), wk = 0.0029674 k( 213) = ( 0.5564516 0.1257134 0.2963092), wk = 0.0029674 k( 214) = ( 0.5604839 0.1140732 0.3028939), wk = 0.0029674 k( 215) = ( 0.5645161 0.1024331 0.3094785), wk = 0.0029674 k( 216) = ( 0.5685484 0.0907930 0.3160632), wk = 0.0029674 k( 217) = ( 0.5725807 0.0791529 0.3226478), wk = 0.0029674 k( 218) = ( 0.5766129 0.0675127 0.3292325), wk = 0.0029674 k( 219) = ( 0.5806452 0.0558726 0.3358171), wk = 0.0029674 k( 220) = ( 0.5846774 0.0442325 0.3424018), wk = 0.0029674 k( 221) = ( 0.5887097 0.0325924 0.3489864), wk = 0.0029674 k( 222) = ( 0.5927419 0.0209522 0.3555711), wk = 0.0029674 k( 223) = ( 0.5967742 0.0093121 0.3621557), wk = 0.0029674 k( 224) = ( 0.6008064 -0.0023280 0.3687404), wk = 0.0029674 k( 225) = ( 0.6048387 -0.0139682 0.3753250), wk = 0.0029674 k( 226) = ( 0.6088710 -0.0256083 0.3819097), wk = 0.0029674 k( 227) = ( 0.6129032 -0.0372484 0.3884943), wk = 0.0029674 k( 228) = ( 0.6169355 -0.0488885 0.3950790), wk = 0.0029674 k( 229) = ( 0.6209677 -0.0605287 0.4016636), wk = 0.0029674 k( 230) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029674 k( 231) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029674 k( 232) = ( 0.6180556 -0.0681594 0.4195885), wk = 0.0029674 k( 233) = ( 0.6111111 -0.0641500 0.4309288), wk = 0.0029674 k( 234) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0029674 k( 235) = ( 0.5972222 -0.0561313 0.4536092), wk = 0.0029674 k( 236) = ( 0.5902778 -0.0521219 0.4649494), wk = 0.0029674 k( 237) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0029674 k( 238) = ( 0.5763889 -0.0441031 0.4876299), wk = 0.0029674 k( 239) = ( 0.5694444 -0.0400938 0.4989701), wk = 0.0029674 k( 240) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0029674 k( 241) = ( 0.5555556 -0.0320750 0.5216506), wk = 0.0029674 k( 242) = ( 0.5486111 -0.0280656 0.5329908), wk = 0.0029674 k( 243) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0029674 k( 244) = ( 0.5347222 -0.0200469 0.5556713), wk = 0.0029674 k( 245) = ( 0.5277778 -0.0160375 0.5670115), wk = 0.0029674 k( 246) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0029674 k( 247) = ( 0.5138889 -0.0080188 0.5896920), wk = 0.0029674 k( 248) = ( 0.5069444 -0.0040094 0.6010322), wk = 0.0029674 k( 249) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0029674 k( 250) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0029674 k( 251) = ( 0.5000000 0.0080187 0.6010322), wk = 0.0029674 k( 252) = ( 0.5000000 0.0160375 0.5896920), wk = 0.0029674 k( 253) = ( 0.5000000 0.0240563 0.5783518), wk = 0.0029674 k( 254) = ( 0.5000000 0.0320750 0.5670115), wk = 0.0029674 k( 255) = ( 0.5000000 0.0400938 0.5556713), wk = 0.0029674 k( 256) = ( 0.5000000 0.0481125 0.5443310), wk = 0.0029674 k( 257) = ( 0.5000000 0.0561313 0.5329908), wk = 0.0029674 k( 258) = ( 0.5000000 0.0641500 0.5216506), wk = 0.0029674 k( 259) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0029674 k( 260) = ( 0.5000000 0.0801875 0.4989701), wk = 0.0029674 k( 261) = ( 0.5000000 0.0882063 0.4876299), wk = 0.0029674 k( 262) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0029674 k( 263) = ( 0.5000000 0.1042438 0.4649494), wk = 0.0029674 k( 264) = ( 0.5000000 0.1122625 0.4536092), wk = 0.0029674 k( 265) = ( 0.5000000 0.1202813 0.4422690), wk = 0.0029674 k( 266) = ( 0.5000000 0.1283001 0.4309288), wk = 0.0029674 k( 267) = ( 0.5000000 0.1363188 0.4195885), wk = 0.0029674 k( 268) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0029674 k( 269) = ( 0.5000000 0.1523563 0.3969081), wk = 0.0029674 k( 270) = ( 0.5000000 0.1603751 0.3855678), wk = 0.0029674 k( 271) = ( 0.5000000 0.1683938 0.3742276), wk = 0.0029674 k( 272) = ( 0.5000000 0.1764126 0.3628874), wk = 0.0029674 k( 273) = ( 0.5000000 0.1844313 0.3515471), wk = 0.0029674 k( 274) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0029674 k( 275) = ( 0.5000000 0.2004688 0.3288667), wk = 0.0029674 k( 276) = ( 0.5000000 0.2084876 0.3175264), wk = 0.0029674 k( 277) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0029674 k( 278) = ( 0.5000000 0.2245251 0.2948460), wk = 0.0029674 k( 279) = ( 0.5000000 0.2325439 0.2835058), wk = 0.0029674 k( 280) = ( 0.5000000 0.2405626 0.2721655), wk = 0.0029674 k( 281) = ( 0.5000000 0.2485814 0.2608253), wk = 0.0029674 k( 282) = ( 0.5000000 0.2566001 0.2494851), wk = 0.0029674 k( 283) = ( 0.5000000 0.2646189 0.2381448), wk = 0.0029674 k( 284) = ( 0.5000000 0.2726376 0.2268046), wk = 0.0029674 k( 285) = ( 0.5000000 0.2806564 0.2154644), wk = 0.0029674 k( 286) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029674 k( 287) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029674 k( 288) = ( 0.4959677 0.2863471 0.2172935), wk = 0.0029674 k( 289) = ( 0.4919355 0.2840191 0.2304627), wk = 0.0029674 k( 290) = ( 0.4879032 0.2816911 0.2436320), wk = 0.0029674 k( 291) = ( 0.4838710 0.2793630 0.2568013), wk = 0.0029674 k( 292) = ( 0.4798387 0.2770350 0.2699706), wk = 0.0029674 k( 293) = ( 0.4758064 0.2747070 0.2831399), wk = 0.0029674 k( 294) = ( 0.4717742 0.2723790 0.2963092), wk = 0.0029674 k( 295) = ( 0.4677419 0.2700509 0.3094785), wk = 0.0029674 k( 296) = ( 0.4637097 0.2677229 0.3226478), wk = 0.0029674 k( 297) = ( 0.4596774 0.2653949 0.3358171), wk = 0.0029674 k( 298) = ( 0.4556452 0.2630669 0.3489864), wk = 0.0029674 k( 299) = ( 0.4516129 0.2607388 0.3621557), wk = 0.0029674 k( 300) = ( 0.4475807 0.2584108 0.3753250), wk = 0.0029674 k( 301) = ( 0.4435484 0.2560828 0.3884943), wk = 0.0029674 k( 302) = ( 0.4395161 0.2537548 0.4016636), wk = 0.0029674 k( 303) = ( 0.4354839 0.2514267 0.4148329), wk = 0.0029674 k( 304) = ( 0.4314516 0.2490987 0.4280022), wk = 0.0029674 k( 305) = ( 0.4274193 0.2467707 0.4411715), wk = 0.0029674 k( 306) = ( 0.4233871 0.2444427 0.4543408), wk = 0.0029674 k( 307) = ( 0.4193548 0.2421146 0.4675101), wk = 0.0029674 k( 308) = ( 0.4153226 0.2397866 0.4806794), wk = 0.0029674 k( 309) = ( 0.4112903 0.2374586 0.4938487), wk = 0.0029674 k( 310) = ( 0.4072581 0.2351306 0.5070180), wk = 0.0029674 k( 311) = ( 0.4032258 0.2328025 0.5201873), wk = 0.0029674 k( 312) = ( 0.3991936 0.2304745 0.5333566), wk = 0.0029674 k( 313) = ( 0.3951613 0.2281465 0.5465259), wk = 0.0029674 k( 314) = ( 0.3911290 0.2258185 0.5596952), wk = 0.0029674 k( 315) = ( 0.3870968 0.2234904 0.5728645), wk = 0.0029674 k( 316) = ( 0.3830645 0.2211624 0.5860338), wk = 0.0029674 k( 317) = ( 0.3790323 0.2188344 0.5992031), wk = 0.0029674 k( 318) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029674 k( 319) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029674 k( 320) = ( 0.6180556 -0.0841969 0.4082483), wk = 0.0029674 k( 321) = ( 0.6111111 -0.0962250 0.4082483), wk = 0.0029674 k( 322) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0029674 k( 323) = ( 0.5972222 -0.1202813 0.4082483), wk = 0.0029674 k( 324) = ( 0.5902778 -0.1323094 0.4082483), wk = 0.0029674 k( 325) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0029674 k( 326) = ( 0.5763889 -0.1563657 0.4082483), wk = 0.0029674 k( 327) = ( 0.5694444 -0.1683938 0.4082483), wk = 0.0029674 k( 328) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0029674 k( 329) = ( 0.5555556 -0.1924501 0.4082483), wk = 0.0029674 k( 330) = ( 0.5486111 -0.2044782 0.4082483), wk = 0.0029674 k( 331) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0029674 k( 332) = ( 0.5347222 -0.2285345 0.4082483), wk = 0.0029674 k( 333) = ( 0.5277778 -0.2405626 0.4082483), wk = 0.0029674 k( 334) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0029674 k( 335) = ( 0.5138889 -0.2646189 0.4082483), wk = 0.0029674 k( 336) = ( 0.5069444 -0.2766470 0.4082483), wk = 0.0029674 k( 337) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029674 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 2) = ( 0.0098039 -0.0000000 0.0098039), wk = 0.0029674 k( 3) = ( 0.0196078 -0.0000000 0.0196078), wk = 0.0029674 k( 4) = ( 0.0294118 0.0000000 0.0294118), wk = 0.0029674 k( 5) = ( 0.0392157 -0.0000000 0.0392157), wk = 0.0029674 k( 6) = ( 0.0490196 -0.0000000 0.0490196), wk = 0.0029674 k( 7) = ( 0.0588235 -0.0000000 0.0588235), wk = 0.0029674 k( 8) = ( 0.0686275 -0.0000000 0.0686275), wk = 0.0029674 k( 9) = ( 0.0784314 -0.0000000 0.0784314), wk = 0.0029674 k( 10) = ( 0.0882353 -0.0000000 0.0882353), wk = 0.0029674 k( 11) = ( 0.0980392 -0.0000000 0.0980392), wk = 0.0029674 k( 12) = ( 0.1078431 0.0000000 0.1078431), wk = 0.0029674 k( 13) = ( 0.1176471 -0.0000000 0.1176471), wk = 0.0029674 k( 14) = ( 0.1274510 -0.0000000 0.1274510), wk = 0.0029674 k( 15) = ( 0.1372549 -0.0000000 0.1372549), wk = 0.0029674 k( 16) = ( 0.1470588 -0.0000000 0.1470588), wk = 0.0029674 k( 17) = ( 0.1568627 -0.0000000 0.1568627), wk = 0.0029674 k( 18) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0029674 k( 19) = ( 0.1764706 -0.0000000 0.1764706), wk = 0.0029674 k( 20) = ( 0.1862745 -0.0000000 0.1862745), wk = 0.0029674 k( 21) = ( 0.1960784 -0.0000000 0.1960784), wk = 0.0029674 k( 22) = ( 0.2058823 0.0000000 0.2058823), wk = 0.0029674 k( 23) = ( 0.2156863 0.0000000 0.2156863), wk = 0.0029674 k( 24) = ( 0.2254902 -0.0000000 0.2254902), wk = 0.0029674 k( 25) = ( 0.2352941 -0.0000000 0.2352941), wk = 0.0029674 k( 26) = ( 0.2450980 -0.0000000 0.2450980), wk = 0.0029674 k( 27) = ( 0.2549020 -0.0000000 0.2549020), wk = 0.0029674 k( 28) = ( 0.2647059 -0.0000000 0.2647059), wk = 0.0029674 k( 29) = ( 0.2745098 -0.0000000 0.2745098), wk = 0.0029674 k( 30) = ( 0.2843137 -0.0000000 0.2843137), wk = 0.0029674 k( 31) = ( 0.2941177 -0.0000000 0.2941177), wk = 0.0029674 k( 32) = ( 0.3039216 -0.0000000 0.3039216), wk = 0.0029674 k( 33) = ( 0.3137255 -0.0000000 0.3137255), wk = 0.0029674 k( 34) = ( 0.3235294 -0.0000000 0.3235294), wk = 0.0029674 k( 35) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0029674 k( 36) = ( 0.3431373 -0.0000000 0.3431373), wk = 0.0029674 k( 37) = ( 0.3529412 -0.0000000 0.3529412), wk = 0.0029674 k( 38) = ( 0.3627451 -0.0000000 0.3627451), wk = 0.0029674 k( 39) = ( 0.3725490 -0.0000000 0.3725490), wk = 0.0029674 k( 40) = ( 0.3823529 -0.0000000 0.3823529), wk = 0.0029674 k( 41) = ( 0.3921569 -0.0000000 0.3921569), wk = 0.0029674 k( 42) = ( 0.4019608 -0.0000000 0.4019608), wk = 0.0029674 k( 43) = ( 0.4117647 -0.0000000 0.4117647), wk = 0.0029674 k( 44) = ( 0.4215686 0.0000000 0.4215686), wk = 0.0029674 k( 45) = ( 0.4313726 -0.0000000 0.4313725), wk = 0.0029674 k( 46) = ( 0.4411765 0.0000000 0.4411765), wk = 0.0029674 k( 47) = ( 0.4509804 0.0000000 0.4509804), wk = 0.0029674 k( 48) = ( 0.4607843 0.0000000 0.4607843), wk = 0.0029674 k( 49) = ( 0.4705882 -0.0000000 0.4705882), wk = 0.0029674 k( 50) = ( 0.4803922 0.0000000 0.4803922), wk = 0.0029674 k( 51) = ( 0.4901961 -0.0000000 0.4901961), wk = 0.0029674 k( 52) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029674 k( 53) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029674 k( 54) = ( 0.5000000 0.0096154 0.5096154), wk = 0.0029674 k( 55) = ( 0.5000000 0.0192308 0.5192308), wk = 0.0029674 k( 56) = ( 0.5000000 0.0288461 0.5288462), wk = 0.0029674 k( 57) = ( 0.5000000 0.0384615 0.5384615), wk = 0.0029674 k( 58) = ( 0.5000000 0.0480769 0.5480769), wk = 0.0029674 k( 59) = ( 0.5000000 0.0576923 0.5576923), wk = 0.0029674 k( 60) = ( 0.5000000 0.0673077 0.5673077), wk = 0.0029674 k( 61) = ( 0.5000000 0.0769231 0.5769231), wk = 0.0029674 k( 62) = ( 0.5000000 0.0865385 0.5865385), wk = 0.0029674 k( 63) = ( 0.5000000 0.0961538 0.5961538), wk = 0.0029674 k( 64) = ( 0.5000000 0.1057692 0.6057692), wk = 0.0029674 k( 65) = ( 0.5000000 0.1153846 0.6153846), wk = 0.0029674 k( 66) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0029674 k( 67) = ( 0.5000000 0.1346154 0.6346154), wk = 0.0029674 k( 68) = ( 0.5000000 0.1442308 0.6442308), wk = 0.0029674 k( 69) = ( 0.5000000 0.1538461 0.6538462), wk = 0.0029674 k( 70) = ( 0.5000000 0.1634615 0.6634615), wk = 0.0029674 k( 71) = ( 0.5000000 0.1730769 0.6730769), wk = 0.0029674 k( 72) = ( 0.5000000 0.1826923 0.6826923), wk = 0.0029674 k( 73) = ( 0.5000000 0.1923077 0.6923077), wk = 0.0029674 k( 74) = ( 0.5000000 0.2019231 0.7019231), wk = 0.0029674 k( 75) = ( 0.5000000 0.2115385 0.7115385), wk = 0.0029674 k( 76) = ( 0.5000000 0.2211538 0.7211538), wk = 0.0029674 k( 77) = ( 0.5000000 0.2307692 0.7307692), wk = 0.0029674 k( 78) = ( 0.5000000 0.2403846 0.7403846), wk = 0.0029674 k( 79) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029674 k( 80) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029674 k( 81) = ( 0.4930556 0.2569444 0.7500000), wk = 0.0029674 k( 82) = ( 0.4861111 0.2638889 0.7500000), wk = 0.0029674 k( 83) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0029674 k( 84) = ( 0.4722222 0.2777778 0.7500000), wk = 0.0029674 k( 85) = ( 0.4652778 0.2847222 0.7500000), wk = 0.0029674 k( 86) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0029674 k( 87) = ( 0.4513889 0.2986111 0.7500000), wk = 0.0029674 k( 88) = ( 0.4444444 0.3055556 0.7500000), wk = 0.0029674 k( 89) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0029674 k( 90) = ( 0.4305556 0.3194444 0.7500000), wk = 0.0029674 k( 91) = ( 0.4236111 0.3263889 0.7500000), wk = 0.0029674 k( 92) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0029674 k( 93) = ( 0.4097222 0.3402778 0.7500000), wk = 0.0029674 k( 94) = ( 0.4027778 0.3472222 0.7500000), wk = 0.0029674 k( 95) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0029674 k( 96) = ( 0.3888889 0.3611111 0.7500000), wk = 0.0029674 k( 97) = ( 0.3819444 0.3680556 0.7500000), wk = 0.0029674 k( 98) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029674 k( 99) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029674 k( 100) = ( 0.3680556 0.3680556 0.7361111), wk = 0.0029674 k( 101) = ( 0.3611111 0.3611111 0.7222222), wk = 0.0029674 k( 102) = ( 0.3541667 0.3541667 0.7083333), wk = 0.0029674 k( 103) = ( 0.3472222 0.3472222 0.6944444), wk = 0.0029674 k( 104) = ( 0.3402778 0.3402778 0.6805556), wk = 0.0029674 k( 105) = ( 0.3333333 0.3333333 0.6666667), wk = 0.0029674 k( 106) = ( 0.3263889 0.3263889 0.6527778), wk = 0.0029674 k( 107) = ( 0.3194444 0.3194444 0.6388889), wk = 0.0029674 k( 108) = ( 0.3125000 0.3125000 0.6250000), wk = 0.0029674 k( 109) = ( 0.3055556 0.3055556 0.6111111), wk = 0.0029674 k( 110) = ( 0.2986111 0.2986111 0.5972222), wk = 0.0029674 k( 111) = ( 0.2916667 0.2916667 0.5833333), wk = 0.0029674 k( 112) = ( 0.2847222 0.2847222 0.5694444), wk = 0.0029674 k( 113) = ( 0.2777778 0.2777778 0.5555556), wk = 0.0029674 k( 114) = ( 0.2708333 0.2708333 0.5416667), wk = 0.0029674 k( 115) = ( 0.2638889 0.2638889 0.5277778), wk = 0.0029674 k( 116) = ( 0.2569444 0.2569444 0.5138889), wk = 0.0029674 k( 117) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0029674 k( 118) = ( 0.2430556 0.2430556 0.4861111), wk = 0.0029674 k( 119) = ( 0.2361111 0.2361111 0.4722222), wk = 0.0029674 k( 120) = ( 0.2291667 0.2291667 0.4583333), wk = 0.0029674 k( 121) = ( 0.2222222 0.2222222 0.4444444), wk = 0.0029674 k( 122) = ( 0.2152778 0.2152778 0.4305556), wk = 0.0029674 k( 123) = ( 0.2083333 0.2083333 0.4166667), wk = 0.0029674 k( 124) = ( 0.2013889 0.2013889 0.4027778), wk = 0.0029674 k( 125) = ( 0.1944444 0.1944444 0.3888889), wk = 0.0029674 k( 126) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0029674 k( 127) = ( 0.1805556 0.1805556 0.3611111), wk = 0.0029674 k( 128) = ( 0.1736111 0.1736111 0.3472222), wk = 0.0029674 k( 129) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0029674 k( 130) = ( 0.1597222 0.1597222 0.3194444), wk = 0.0029674 k( 131) = ( 0.1527778 0.1527778 0.3055556), wk = 0.0029674 k( 132) = ( 0.1458333 0.1458333 0.2916667), wk = 0.0029674 k( 133) = ( 0.1388889 0.1388889 0.2777778), wk = 0.0029674 k( 134) = ( 0.1319444 0.1319444 0.2638889), wk = 0.0029674 k( 135) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0029674 k( 136) = ( 0.1180556 0.1180556 0.2361111), wk = 0.0029674 k( 137) = ( 0.1111111 0.1111111 0.2222222), wk = 0.0029674 k( 138) = ( 0.1041667 0.1041667 0.2083333), wk = 0.0029674 k( 139) = ( 0.0972222 0.0972222 0.1944444), wk = 0.0029674 k( 140) = ( 0.0902778 0.0902778 0.1805556), wk = 0.0029674 k( 141) = ( 0.0833333 0.0833333 0.1666667), wk = 0.0029674 k( 142) = ( 0.0763889 0.0763889 0.1527778), wk = 0.0029674 k( 143) = ( 0.0694444 0.0694444 0.1388889), wk = 0.0029674 k( 144) = ( 0.0625000 0.0625000 0.1250000), wk = 0.0029674 k( 145) = ( 0.0555556 0.0555556 0.1111111), wk = 0.0029674 k( 146) = ( 0.0486111 0.0486111 0.0972222), wk = 0.0029674 k( 147) = ( 0.0416667 0.0416667 0.0833333), wk = 0.0029674 k( 148) = ( 0.0347222 0.0347222 0.0694444), wk = 0.0029674 k( 149) = ( 0.0277778 0.0277778 0.0555556), wk = 0.0029674 k( 150) = ( 0.0208333 0.0208333 0.0416667), wk = 0.0029674 k( 151) = ( 0.0138889 0.0138889 0.0277778), wk = 0.0029674 k( 152) = ( 0.0069444 0.0069444 0.0138889), wk = 0.0029674 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 155) = ( 0.0113636 0.0113636 0.0113636), wk = 0.0029674 k( 156) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0029674 k( 157) = ( 0.0340909 0.0340909 0.0340909), wk = 0.0029674 k( 158) = ( 0.0454546 0.0454546 0.0454545), wk = 0.0029674 k( 159) = ( 0.0568182 0.0568182 0.0568182), wk = 0.0029674 k( 160) = ( 0.0681818 0.0681818 0.0681818), wk = 0.0029674 k( 161) = ( 0.0795455 0.0795455 0.0795454), wk = 0.0029674 k( 162) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0029674 k( 163) = ( 0.1022727 0.1022727 0.1022727), wk = 0.0029674 k( 164) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0029674 k( 165) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0029674 k( 166) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0029674 k( 167) = ( 0.1477273 0.1477273 0.1477273), wk = 0.0029674 k( 168) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0029674 k( 169) = ( 0.1704546 0.1704546 0.1704545), wk = 0.0029674 k( 170) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0029674 k( 171) = ( 0.1931818 0.1931818 0.1931818), wk = 0.0029674 k( 172) = ( 0.2045454 0.2045454 0.2045454), wk = 0.0029674 k( 173) = ( 0.2159091 0.2159091 0.2159091), wk = 0.0029674 k( 174) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0029674 k( 175) = ( 0.2386364 0.2386364 0.2386364), wk = 0.0029674 k( 176) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029674 k( 177) = ( 0.2613636 0.2613636 0.2613636), wk = 0.0029674 k( 178) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0029674 k( 179) = ( 0.2840909 0.2840909 0.2840909), wk = 0.0029674 k( 180) = ( 0.2954545 0.2954545 0.2954545), wk = 0.0029674 k( 181) = ( 0.3068182 0.3068182 0.3068182), wk = 0.0029674 k( 182) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0029674 k( 183) = ( 0.3295455 0.3295455 0.3295455), wk = 0.0029674 k( 184) = ( 0.3409091 0.3409091 0.3409091), wk = 0.0029674 k( 185) = ( 0.3522727 0.3522727 0.3522727), wk = 0.0029674 k( 186) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0029674 k( 187) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0029674 k( 188) = ( 0.3863636 0.3863636 0.3863636), wk = 0.0029674 k( 189) = ( 0.3977273 0.3977273 0.3977273), wk = 0.0029674 k( 190) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0029674 k( 191) = ( 0.4204545 0.4204545 0.4204545), wk = 0.0029674 k( 192) = ( 0.4318182 0.4318182 0.4318182), wk = 0.0029674 k( 193) = ( 0.4431818 0.4431818 0.4431818), wk = 0.0029674 k( 194) = ( 0.4545455 0.4545455 0.4545455), wk = 0.0029674 k( 195) = ( 0.4659091 0.4659091 0.4659091), wk = 0.0029674 k( 196) = ( 0.4772727 0.4772727 0.4772727), wk = 0.0029674 k( 197) = ( 0.4886364 0.4886364 0.4886364), wk = 0.0029674 k( 198) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 199) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 200) = ( 0.5040323 0.4919355 0.5040323), wk = 0.0029674 k( 201) = ( 0.5080645 0.4838710 0.5080645), wk = 0.0029674 k( 202) = ( 0.5120968 0.4758064 0.5120968), wk = 0.0029674 k( 203) = ( 0.5161290 0.4677419 0.5161290), wk = 0.0029674 k( 204) = ( 0.5201613 0.4596774 0.5201613), wk = 0.0029674 k( 205) = ( 0.5241936 0.4516129 0.5241936), wk = 0.0029674 k( 206) = ( 0.5282258 0.4435484 0.5282258), wk = 0.0029674 k( 207) = ( 0.5322581 0.4354839 0.5322581), wk = 0.0029674 k( 208) = ( 0.5362903 0.4274193 0.5362903), wk = 0.0029674 k( 209) = ( 0.5403226 0.4193548 0.5403226), wk = 0.0029674 k( 210) = ( 0.5443548 0.4112903 0.5443548), wk = 0.0029674 k( 211) = ( 0.5483871 0.4032258 0.5483871), wk = 0.0029674 k( 212) = ( 0.5524193 0.3951613 0.5524193), wk = 0.0029674 k( 213) = ( 0.5564516 0.3870968 0.5564516), wk = 0.0029674 k( 214) = ( 0.5604839 0.3790323 0.5604839), wk = 0.0029674 k( 215) = ( 0.5645161 0.3709677 0.5645161), wk = 0.0029674 k( 216) = ( 0.5685484 0.3629032 0.5685484), wk = 0.0029674 k( 217) = ( 0.5725807 0.3548387 0.5725807), wk = 0.0029674 k( 218) = ( 0.5766129 0.3467742 0.5766129), wk = 0.0029674 k( 219) = ( 0.5806452 0.3387097 0.5806452), wk = 0.0029674 k( 220) = ( 0.5846774 0.3306452 0.5846774), wk = 0.0029674 k( 221) = ( 0.5887097 0.3225807 0.5887097), wk = 0.0029674 k( 222) = ( 0.5927419 0.3145161 0.5927419), wk = 0.0029674 k( 223) = ( 0.5967742 0.3064516 0.5967742), wk = 0.0029674 k( 224) = ( 0.6008064 0.2983871 0.6008064), wk = 0.0029674 k( 225) = ( 0.6048387 0.2903226 0.6048387), wk = 0.0029674 k( 226) = ( 0.6088710 0.2822581 0.6088710), wk = 0.0029674 k( 227) = ( 0.6129032 0.2741935 0.6129032), wk = 0.0029674 k( 228) = ( 0.6169355 0.2661290 0.6169355), wk = 0.0029674 k( 229) = ( 0.6209677 0.2580645 0.6209677), wk = 0.0029674 k( 230) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029674 k( 231) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029674 k( 232) = ( 0.6180556 0.2500000 0.6319444), wk = 0.0029674 k( 233) = ( 0.6111111 0.2500000 0.6388889), wk = 0.0029674 k( 234) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0029674 k( 235) = ( 0.5972222 0.2500000 0.6527778), wk = 0.0029674 k( 236) = ( 0.5902778 0.2500000 0.6597222), wk = 0.0029674 k( 237) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0029674 k( 238) = ( 0.5763889 0.2500000 0.6736111), wk = 0.0029674 k( 239) = ( 0.5694444 0.2500000 0.6805556), wk = 0.0029674 k( 240) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0029674 k( 241) = ( 0.5555556 0.2500000 0.6944444), wk = 0.0029674 k( 242) = ( 0.5486111 0.2500000 0.7013889), wk = 0.0029674 k( 243) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0029674 k( 244) = ( 0.5347222 0.2500000 0.7152778), wk = 0.0029674 k( 245) = ( 0.5277778 0.2500000 0.7222222), wk = 0.0029674 k( 246) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0029674 k( 247) = ( 0.5138889 0.2500000 0.7361111), wk = 0.0029674 k( 248) = ( 0.5069444 0.2500000 0.7430556), wk = 0.0029674 k( 249) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029674 k( 250) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029674 k( 251) = ( 0.5000000 0.2569444 0.7430556), wk = 0.0029674 k( 252) = ( 0.5000000 0.2638889 0.7361111), wk = 0.0029674 k( 253) = ( 0.5000000 0.2708333 0.7291667), wk = 0.0029674 k( 254) = ( 0.5000000 0.2777778 0.7222222), wk = 0.0029674 k( 255) = ( 0.5000000 0.2847222 0.7152778), wk = 0.0029674 k( 256) = ( 0.5000000 0.2916667 0.7083333), wk = 0.0029674 k( 257) = ( 0.5000000 0.2986111 0.7013889), wk = 0.0029674 k( 258) = ( 0.5000000 0.3055556 0.6944444), wk = 0.0029674 k( 259) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0029674 k( 260) = ( 0.5000000 0.3194444 0.6805556), wk = 0.0029674 k( 261) = ( 0.5000000 0.3263889 0.6736111), wk = 0.0029674 k( 262) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0029674 k( 263) = ( 0.5000000 0.3402778 0.6597222), wk = 0.0029674 k( 264) = ( 0.5000000 0.3472222 0.6527778), wk = 0.0029674 k( 265) = ( 0.5000000 0.3541667 0.6458333), wk = 0.0029674 k( 266) = ( 0.5000000 0.3611111 0.6388889), wk = 0.0029674 k( 267) = ( 0.5000000 0.3680556 0.6319444), wk = 0.0029674 k( 268) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0029674 k( 269) = ( 0.5000000 0.3819444 0.6180556), wk = 0.0029674 k( 270) = ( 0.5000000 0.3888889 0.6111111), wk = 0.0029674 k( 271) = ( 0.5000000 0.3958333 0.6041667), wk = 0.0029674 k( 272) = ( 0.5000000 0.4027778 0.5972222), wk = 0.0029674 k( 273) = ( 0.5000000 0.4097222 0.5902778), wk = 0.0029674 k( 274) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0029674 k( 275) = ( 0.5000000 0.4236111 0.5763889), wk = 0.0029674 k( 276) = ( 0.5000000 0.4305556 0.5694444), wk = 0.0029674 k( 277) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0029674 k( 278) = ( 0.5000000 0.4444444 0.5555556), wk = 0.0029674 k( 279) = ( 0.5000000 0.4513889 0.5486111), wk = 0.0029674 k( 280) = ( 0.5000000 0.4583333 0.5416667), wk = 0.0029674 k( 281) = ( 0.5000000 0.4652778 0.5347222), wk = 0.0029674 k( 282) = ( 0.5000000 0.4722222 0.5277778), wk = 0.0029674 k( 283) = ( 0.5000000 0.4791667 0.5208333), wk = 0.0029674 k( 284) = ( 0.5000000 0.4861111 0.5138889), wk = 0.0029674 k( 285) = ( 0.5000000 0.4930556 0.5069444), wk = 0.0029674 k( 286) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 287) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 288) = ( 0.4959677 0.4959677 0.5080645), wk = 0.0029674 k( 289) = ( 0.4919355 0.4919355 0.5161290), wk = 0.0029674 k( 290) = ( 0.4879032 0.4879032 0.5241935), wk = 0.0029674 k( 291) = ( 0.4838710 0.4838710 0.5322581), wk = 0.0029674 k( 292) = ( 0.4798387 0.4798387 0.5403226), wk = 0.0029674 k( 293) = ( 0.4758064 0.4758064 0.5483871), wk = 0.0029674 k( 294) = ( 0.4717742 0.4717742 0.5564516), wk = 0.0029674 k( 295) = ( 0.4677419 0.4677419 0.5645161), wk = 0.0029674 k( 296) = ( 0.4637097 0.4637097 0.5725807), wk = 0.0029674 k( 297) = ( 0.4596774 0.4596774 0.5806452), wk = 0.0029674 k( 298) = ( 0.4556452 0.4556452 0.5887097), wk = 0.0029674 k( 299) = ( 0.4516129 0.4516129 0.5967742), wk = 0.0029674 k( 300) = ( 0.4475807 0.4475807 0.6048387), wk = 0.0029674 k( 301) = ( 0.4435484 0.4435484 0.6129032), wk = 0.0029674 k( 302) = ( 0.4395161 0.4395161 0.6209677), wk = 0.0029674 k( 303) = ( 0.4354839 0.4354839 0.6290323), wk = 0.0029674 k( 304) = ( 0.4314516 0.4314516 0.6370968), wk = 0.0029674 k( 305) = ( 0.4274193 0.4274193 0.6451613), wk = 0.0029674 k( 306) = ( 0.4233871 0.4233871 0.6532258), wk = 0.0029674 k( 307) = ( 0.4193548 0.4193548 0.6612903), wk = 0.0029674 k( 308) = ( 0.4153226 0.4153226 0.6693548), wk = 0.0029674 k( 309) = ( 0.4112903 0.4112903 0.6774193), wk = 0.0029674 k( 310) = ( 0.4072581 0.4072581 0.6854839), wk = 0.0029674 k( 311) = ( 0.4032258 0.4032258 0.6935484), wk = 0.0029674 k( 312) = ( 0.3991936 0.3991936 0.7016129), wk = 0.0029674 k( 313) = ( 0.3951613 0.3951613 0.7096774), wk = 0.0029674 k( 314) = ( 0.3911290 0.3911290 0.7177419), wk = 0.0029674 k( 315) = ( 0.3870968 0.3870968 0.7258064), wk = 0.0029674 k( 316) = ( 0.3830645 0.3830645 0.7338710), wk = 0.0029674 k( 317) = ( 0.3790323 0.3790323 0.7419355), wk = 0.0029674 k( 318) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029674 k( 319) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029674 k( 320) = ( 0.6180556 0.2361111 0.6180556), wk = 0.0029674 k( 321) = ( 0.6111111 0.2222222 0.6111111), wk = 0.0029674 k( 322) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0029674 k( 323) = ( 0.5972222 0.1944444 0.5972222), wk = 0.0029674 k( 324) = ( 0.5902778 0.1805556 0.5902778), wk = 0.0029674 k( 325) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0029674 k( 326) = ( 0.5763889 0.1527778 0.5763889), wk = 0.0029674 k( 327) = ( 0.5694444 0.1388889 0.5694444), wk = 0.0029674 k( 328) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0029674 k( 329) = ( 0.5555556 0.1111111 0.5555556), wk = 0.0029674 k( 330) = ( 0.5486111 0.0972222 0.5486111), wk = 0.0029674 k( 331) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0029674 k( 332) = ( 0.5347222 0.0694444 0.5347222), wk = 0.0029674 k( 333) = ( 0.5277778 0.0555556 0.5277778), wk = 0.0029674 k( 334) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0029674 k( 335) = ( 0.5138889 0.0277778 0.5138889), wk = 0.0029674 k( 336) = ( 0.5069444 0.0138889 0.5069444), wk = 0.0029674 k( 337) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029674 Dense grid: 113131 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 17477 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 124, 36) NL pseudopotentials 0.10 Mb ( 62, 102) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3144) G-vector shells 0.01 Mb ( 693) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.27 Mb ( 124, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.11 Mb ( 102, 2, 36) The potential is recalculated from file : ./CdCuSb.save/charge-density.dat Starting wfc are 44 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.7 secs Computing kpt #: 2 total cpu time spent up to now is 4.1 secs Computing kpt #: 3 total cpu time spent up to now is 4.4 secs Computing kpt #: 4 total cpu time spent up to now is 4.8 secs Computing kpt #: 5 total cpu time spent up to now is 5.1 secs Computing kpt #: 6 total cpu time spent up to now is 5.4 secs Computing kpt #: 7 total cpu time spent up to now is 5.8 secs Computing kpt #: 8 total cpu time spent up to now is 6.1 secs Computing kpt #: 9 total cpu time spent up to now is 6.4 secs Computing kpt #: 10 total cpu time spent up to now is 6.8 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 7.5 secs Computing kpt #: 13 total cpu time spent up to now is 7.8 secs Computing kpt #: 14 total cpu time spent up to now is 8.2 secs Computing kpt #: 15 total cpu time spent up to now is 8.5 secs Computing kpt #: 16 total cpu time spent up to now is 8.9 secs Computing kpt #: 17 total cpu time spent up to now is 9.3 secs Computing kpt #: 18 total cpu time spent up to now is 9.7 secs Computing kpt #: 19 total cpu time spent up to now is 10.1 secs Computing kpt #: 20 total cpu time spent up to now is 10.5 secs Computing kpt #: 21 total cpu time spent up to now is 10.9 secs Computing kpt #: 22 total cpu time spent up to now is 11.3 secs Computing kpt #: 23 total cpu time spent up to now is 11.7 secs Computing kpt #: 24 total cpu time spent up to now is 12.1 secs Computing kpt #: 25 total cpu time spent up to now is 12.5 secs Computing kpt #: 26 total cpu time spent up to now is 12.9 secs Computing kpt #: 27 total cpu time spent up to now is 13.3 secs Computing kpt #: 28 total cpu time spent up to now is 13.7 secs Computing kpt #: 29 total cpu time spent up to now is 14.1 secs Computing kpt #: 30 total cpu time spent up to now is 14.5 secs Computing kpt #: 31 total cpu time spent up to now is 14.9 secs Computing kpt #: 32 total cpu time spent up to now is 15.3 secs Computing kpt #: 33 total cpu time spent up to now is 15.7 secs Computing kpt #: 34 total cpu time spent up to now is 16.1 secs Computing kpt #: 35 total cpu time spent up to now is 16.5 secs Computing kpt #: 36 total cpu time spent up to now is 16.9 secs Computing kpt #: 37 total cpu time spent up to now is 17.2 secs Computing kpt #: 38 total cpu time spent up to now is 17.6 secs Computing kpt #: 39 total cpu time spent up to now is 18.0 secs Computing kpt #: 40 total cpu time spent up to now is 18.4 secs Computing kpt #: 41 total cpu time spent up to now is 18.8 secs Computing kpt #: 42 total cpu time spent up to now is 19.1 secs Computing kpt #: 43 total cpu time spent up to now is 19.5 secs Computing kpt #: 44 total cpu time spent up to now is 19.9 secs Computing kpt #: 45 total cpu time spent up to now is 20.3 secs Computing kpt #: 46 total cpu time spent up to now is 20.7 secs Computing kpt #: 47 total cpu time spent up to now is 21.0 secs Computing kpt #: 48 total cpu time spent up to now is 21.4 secs Computing kpt #: 49 total cpu time spent up to now is 21.8 secs Computing kpt #: 50 total cpu time spent up to now is 22.1 secs Computing kpt #: 51 total cpu time spent up to now is 22.5 secs Computing kpt #: 52 total cpu time spent up to now is 22.9 secs Computing kpt #: 53 total cpu time spent up to now is 23.2 secs Computing kpt #: 54 total cpu time spent up to now is 23.6 secs Computing kpt #: 55 total cpu time spent up to now is 23.9 secs Computing kpt #: 56 total cpu time spent up to now is 24.7 secs Computing kpt #: 57 total cpu time spent up to now is 25.1 secs Computing kpt #: 58 total cpu time spent up to now is 25.5 secs Computing kpt #: 59 total cpu time spent up to now is 25.9 secs Computing kpt #: 60 total cpu time spent up to now is 26.3 secs Computing kpt #: 61 total cpu time spent up to now is 26.7 secs Computing kpt #: 62 total cpu time spent up to now is 27.1 secs Computing kpt #: 63 total cpu time spent up to now is 27.5 secs Computing kpt #: 64 total cpu time spent up to now is 27.9 secs Computing kpt #: 65 total cpu time spent up to now is 28.3 secs Computing kpt #: 66 total cpu time spent up to now is 28.7 secs Computing kpt #: 67 total cpu time spent up to now is 29.1 secs Computing kpt #: 68 total cpu time spent up to now is 29.5 secs Computing kpt #: 69 total cpu time spent up to now is 29.9 secs Computing kpt #: 70 total cpu time spent up to now is 30.3 secs Computing kpt #: 71 total cpu time spent up to now is 30.6 secs Computing kpt #: 72 total cpu time spent up to now is 31.0 secs Computing kpt #: 73 total cpu time spent up to now is 31.3 secs Computing kpt #: 74 total cpu time spent up to now is 31.7 secs Computing kpt #: 75 total cpu time spent up to now is 32.0 secs Computing kpt #: 76 total cpu time spent up to now is 32.4 secs Computing kpt #: 77 total cpu time spent up to now is 32.7 secs Computing kpt #: 78 total cpu time spent up to now is 33.0 secs Computing kpt #: 79 total cpu time spent up to now is 33.4 secs Computing kpt #: 80 total cpu time spent up to now is 33.7 secs Computing kpt #: 81 total cpu time spent up to now is 34.0 secs Computing kpt #: 82 total cpu time spent up to now is 34.4 secs Computing kpt #: 83 total cpu time spent up to now is 34.7 secs Computing kpt #: 84 total cpu time spent up to now is 35.0 secs Computing kpt #: 85 total cpu time spent up to now is 35.4 secs Computing kpt #: 86 total cpu time spent up to now is 35.7 secs Computing kpt #: 87 total cpu time spent up to now is 36.1 secs Computing kpt #: 88 total cpu time spent up to now is 36.5 secs Computing kpt #: 89 total cpu time spent up to now is 36.8 secs Computing kpt #: 90 total cpu time spent up to now is 37.2 secs Computing kpt #: 91 total cpu time spent up to now is 37.5 secs Computing kpt #: 92 total cpu time spent up to now is 37.9 secs Computing kpt #: 93 total cpu time spent up to now is 38.3 secs Computing kpt #: 94 total cpu time spent up to now is 38.7 secs Computing kpt #: 95 total cpu time spent up to now is 39.1 secs Computing kpt #: 96 total cpu time spent up to now is 39.4 secs Computing kpt #: 97 total cpu time spent up to now is 39.8 secs Computing kpt #: 98 total cpu time spent up to now is 40.2 secs Computing kpt #: 99 total cpu time spent up to now is 40.6 secs Computing kpt #: 100 total cpu time spent up to now is 40.9 secs Computing kpt #: 101 total cpu time spent up to now is 41.3 secs Computing kpt #: 102 total cpu time spent up to now is 41.7 secs Computing kpt #: 103 total cpu time spent up to now is 42.0 secs Computing kpt #: 104 total cpu time spent up to now is 42.4 secs Computing kpt #: 105 total cpu time spent up to now is 42.8 secs Computing kpt #: 106 total cpu time spent up to now is 43.2 secs Computing kpt #: 107 total cpu time spent up to now is 43.5 secs Computing kpt #: 108 total cpu time spent up to now is 43.9 secs Computing kpt #: 109 total cpu time spent up to now is 44.2 secs Computing kpt #: 110 total cpu time spent up to now is 44.6 secs Computing kpt #: 111 total cpu time spent up to now is 44.9 secs Computing kpt #: 112 total cpu time spent up to now is 45.3 secs Computing kpt #: 113 total cpu time spent up to now is 45.6 secs Computing kpt #: 114 total cpu time spent up to now is 46.0 secs Computing kpt #: 115 total cpu time spent up to now is 46.3 secs Computing kpt #: 116 total cpu time spent up to now is 46.6 secs Computing kpt #: 117 total cpu time spent up to now is 47.0 secs Computing kpt #: 118 total cpu time spent up to now is 47.3 secs Computing kpt #: 119 total cpu time spent up to now is 47.6 secs Computing kpt #: 120 total cpu time spent up to now is 48.0 secs Computing kpt #: 121 total cpu time spent up to now is 48.3 secs Computing kpt #: 122 total cpu time spent up to now is 48.7 secs Computing kpt #: 123 total cpu time spent up to now is 49.1 secs Computing kpt #: 124 total cpu time spent up to now is 49.4 secs Computing kpt #: 125 total cpu time spent up to now is 49.8 secs Computing kpt #: 126 total cpu time spent up to now is 50.1 secs Computing kpt #: 127 total cpu time spent up to now is 50.4 secs Computing kpt #: 128 total cpu time spent up to now is 50.8 secs Computing kpt #: 129 total cpu time spent up to now is 51.1 secs Computing kpt #: 130 total cpu time spent up to now is 51.5 secs Computing kpt #: 131 total cpu time spent up to now is 51.8 secs Computing kpt #: 132 total cpu time spent up to now is 52.2 secs Computing kpt #: 133 total cpu time spent up to now is 52.5 secs Computing kpt #: 134 total cpu time spent up to now is 52.9 secs Computing kpt #: 135 total cpu time spent up to now is 53.2 secs Computing kpt #: 136 total cpu time spent up to now is 53.5 secs Computing kpt #: 137 total cpu time spent up to now is 53.9 secs Computing kpt #: 138 total cpu time spent up to now is 54.2 secs Computing kpt #: 139 total cpu time spent up to now is 54.6 secs Computing kpt #: 140 total cpu time spent up to now is 54.9 secs Computing kpt #: 141 total cpu time spent up to now is 55.3 secs Computing kpt #: 142 total cpu time spent up to now is 55.6 secs Computing kpt #: 143 total cpu time spent up to now is 55.9 secs Computing kpt #: 144 total cpu time spent up to now is 56.3 secs Computing kpt #: 145 total cpu time spent up to now is 56.6 secs Computing kpt #: 146 total cpu time spent up to now is 57.0 secs Computing kpt #: 147 total cpu time spent up to now is 57.3 secs Computing kpt #: 148 total cpu time spent up to now is 57.7 secs Computing kpt #: 149 total cpu time spent up to now is 58.0 secs Computing kpt #: 150 total cpu time spent up to now is 58.4 secs Computing kpt #: 151 total cpu time spent up to now is 58.7 secs Computing kpt #: 152 total cpu time spent up to now is 59.0 secs Computing kpt #: 153 total cpu time spent up to now is 59.4 secs Computing kpt #: 154 total cpu time spent up to now is 59.7 secs Computing kpt #: 155 total cpu time spent up to now is 60.0 secs Computing kpt #: 156 total cpu time spent up to now is 60.4 secs Computing kpt #: 157 total cpu time spent up to now is 60.8 secs Computing kpt #: 158 total cpu time spent up to now is 61.2 secs Computing kpt #: 159 total cpu time spent up to now is 61.6 secs Computing kpt #: 160 total cpu time spent up to now is 61.9 secs Computing kpt #: 161 total cpu time spent up to now is 62.3 secs Computing kpt #: 162 total cpu time spent up to now is 62.6 secs Computing kpt #: 163 total cpu time spent up to now is 62.9 secs Computing kpt #: 164 total cpu time spent up to now is 63.2 secs Computing kpt #: 165 total cpu time spent up to now is 63.6 secs Computing kpt #: 166 total cpu time spent up to now is 63.9 secs Computing kpt #: 167 total cpu time spent up to now is 64.3 secs Computing kpt #: 168 total cpu time spent up to now is 64.7 secs Computing kpt #: 169 total cpu time spent up to now is 65.0 secs Computing kpt #: 170 total cpu time spent up to now is 65.4 secs Computing kpt #: 171 total cpu time spent up to now is 65.7 secs Computing kpt #: 172 total cpu time spent up to now is 66.1 secs Computing kpt #: 173 total cpu time spent up to now is 66.4 secs Computing kpt #: 174 total cpu time spent up to now is 66.7 secs Computing kpt #: 175 total cpu time spent up to now is 67.1 secs Computing kpt #: 176 total cpu time spent up to now is 67.5 secs Computing kpt #: 177 total cpu time spent up to now is 67.8 secs Computing kpt #: 178 total cpu time spent up to now is 68.2 secs Computing kpt #: 179 total cpu time spent up to now is 68.6 secs Computing kpt #: 180 total cpu time spent up to now is 69.0 secs Computing kpt #: 181 total cpu time spent up to now is 69.4 secs Computing kpt #: 182 total cpu time spent up to now is 69.7 secs Computing kpt #: 183 total cpu time spent up to now is 70.1 secs Computing kpt #: 184 total cpu time spent up to now is 70.5 secs Computing kpt #: 185 total cpu time spent up to now is 70.8 secs Computing kpt #: 186 total cpu time spent up to now is 71.2 secs Computing kpt #: 187 total cpu time spent up to now is 71.5 secs Computing kpt #: 188 total cpu time spent up to now is 71.8 secs Computing kpt #: 189 total cpu time spent up to now is 72.2 secs Computing kpt #: 190 total cpu time spent up to now is 72.5 secs Computing kpt #: 191 total cpu time spent up to now is 72.8 secs Computing kpt #: 192 total cpu time spent up to now is 73.2 secs Computing kpt #: 193 total cpu time spent up to now is 73.5 secs Computing kpt #: 194 total cpu time spent up to now is 73.9 secs Computing kpt #: 195 total cpu time spent up to now is 74.2 secs Computing kpt #: 196 total cpu time spent up to now is 74.6 secs Computing kpt #: 197 total cpu time spent up to now is 74.9 secs Computing kpt #: 198 total cpu time spent up to now is 75.2 secs Computing kpt #: 199 total cpu time spent up to now is 75.6 secs Computing kpt #: 200 total cpu time spent up to now is 75.9 secs Computing kpt #: 201 total cpu time spent up to now is 76.2 secs Computing kpt #: 202 total cpu time spent up to now is 76.6 secs Computing kpt #: 203 total cpu time spent up to now is 76.9 secs Computing kpt #: 204 total cpu time spent up to now is 77.2 secs Computing kpt #: 205 total cpu time spent up to now is 77.6 secs Computing kpt #: 206 total cpu time spent up to now is 77.9 secs Computing kpt #: 207 total cpu time spent up to now is 78.2 secs Computing kpt #: 208 total cpu time spent up to now is 78.6 secs Computing kpt #: 209 total cpu time spent up to now is 78.9 secs Computing kpt #: 210 total cpu time spent up to now is 79.2 secs Computing kpt #: 211 total cpu time spent up to now is 79.6 secs Computing kpt #: 212 total cpu time spent up to now is 79.9 secs Computing kpt #: 213 total cpu time spent up to now is 80.3 secs Computing kpt #: 214 total cpu time spent up to now is 80.6 secs Computing kpt #: 215 total cpu time spent up to now is 80.9 secs Computing kpt #: 216 total cpu time spent up to now is 81.5 secs Computing kpt #: 217 total cpu time spent up to now is 82.0 secs Computing kpt #: 218 total cpu time spent up to now is 82.5 secs Computing kpt #: 219 total cpu time spent up to now is 83.0 secs Computing kpt #: 220 total cpu time spent up to now is 83.4 secs Computing kpt #: 221 total cpu time spent up to now is 83.7 secs Computing kpt #: 222 total cpu time spent up to now is 84.1 secs Computing kpt #: 223 total cpu time spent up to now is 84.5 secs Computing kpt #: 224 total cpu time spent up to now is 84.9 secs Computing kpt #: 225 total cpu time spent up to now is 85.2 secs Computing kpt #: 226 total cpu time spent up to now is 85.6 secs Computing kpt #: 227 total cpu time spent up to now is 86.0 secs Computing kpt #: 228 total cpu time spent up to now is 86.4 secs Computing kpt #: 229 total cpu time spent up to now is 86.8 secs Computing kpt #: 230 total cpu time spent up to now is 87.1 secs Computing kpt #: 231 total cpu time spent up to now is 87.5 secs Computing kpt #: 232 total cpu time spent up to now is 87.9 secs Computing kpt #: 233 total cpu time spent up to now is 88.2 secs Computing kpt #: 234 total cpu time spent up to now is 88.6 secs Computing kpt #: 235 total cpu time spent up to now is 89.0 secs Computing kpt #: 236 total cpu time spent up to now is 89.4 secs Computing kpt #: 237 total cpu time spent up to now is 89.8 secs Computing kpt #: 238 total cpu time spent up to now is 90.2 secs Computing kpt #: 239 total cpu time spent up to now is 90.6 secs Computing kpt #: 240 total cpu time spent up to now is 91.0 secs Computing kpt #: 241 total cpu time spent up to now is 91.3 secs Computing kpt #: 242 total cpu time spent up to now is 91.6 secs Computing kpt #: 243 total cpu time spent up to now is 92.0 secs Computing kpt #: 244 total cpu time spent up to now is 92.3 secs Computing kpt #: 245 total cpu time spent up to now is 92.6 secs Computing kpt #: 246 total cpu time spent up to now is 93.0 secs Computing kpt #: 247 total cpu time spent up to now is 93.3 secs Computing kpt #: 248 total cpu time spent up to now is 93.6 secs Computing kpt #: 249 total cpu time spent up to now is 94.0 secs Computing kpt #: 250 total cpu time spent up to now is 94.3 secs Computing kpt #: 251 total cpu time spent up to now is 94.7 secs Computing kpt #: 252 total cpu time spent up to now is 95.0 secs Computing kpt #: 253 total cpu time spent up to now is 95.4 secs Computing kpt #: 254 total cpu time spent up to now is 95.8 secs Computing kpt #: 255 total cpu time spent up to now is 96.2 secs Computing kpt #: 256 total cpu time spent up to now is 96.6 secs Computing kpt #: 257 total cpu time spent up to now is 96.9 secs Computing kpt #: 258 total cpu time spent up to now is 97.3 secs Computing kpt #: 259 total cpu time spent up to now is 97.6 secs Computing kpt #: 260 total cpu time spent up to now is 98.0 secs Computing kpt #: 261 total cpu time spent up to now is 98.4 secs Computing kpt #: 262 total cpu time spent up to now is 98.7 secs Computing kpt #: 263 total cpu time spent up to now is 99.1 secs Computing kpt #: 264 total cpu time spent up to now is 99.5 secs Computing kpt #: 265 total cpu time spent up to now is 99.9 secs Computing kpt #: 266 total cpu time spent up to now is 100.2 secs Computing kpt #: 267 total cpu time spent up to now is 100.6 secs Computing kpt #: 268 total cpu time spent up to now is 101.0 secs Computing kpt #: 269 total cpu time spent up to now is 101.3 secs Computing kpt #: 270 total cpu time spent up to now is 101.6 secs Computing kpt #: 271 total cpu time spent up to now is 102.0 secs Computing kpt #: 272 total cpu time spent up to now is 102.3 secs Computing kpt #: 273 total cpu time spent up to now is 102.7 secs Computing kpt #: 274 total cpu time spent up to now is 103.0 secs Computing kpt #: 275 total cpu time spent up to now is 103.3 secs Computing kpt #: 276 total cpu time spent up to now is 103.7 secs Computing kpt #: 277 total cpu time spent up to now is 104.0 secs Computing kpt #: 278 total cpu time spent up to now is 104.3 secs Computing kpt #: 279 total cpu time spent up to now is 104.7 secs Computing kpt #: 280 total cpu time spent up to now is 105.0 secs Computing kpt #: 281 total cpu time spent up to now is 105.3 secs Computing kpt #: 282 total cpu time spent up to now is 105.6 secs Computing kpt #: 283 total cpu time spent up to now is 106.0 secs Computing kpt #: 284 total cpu time spent up to now is 106.3 secs Computing kpt #: 285 total cpu time spent up to now is 106.7 secs Computing kpt #: 286 total cpu time spent up to now is 107.0 secs Computing kpt #: 287 total cpu time spent up to now is 107.4 secs Computing kpt #: 288 total cpu time spent up to now is 107.7 secs Computing kpt #: 289 total cpu time spent up to now is 108.0 secs Computing kpt #: 290 total cpu time spent up to now is 108.4 secs Computing kpt #: 291 total cpu time spent up to now is 108.8 secs Computing kpt #: 292 total cpu time spent up to now is 109.1 secs Computing kpt #: 293 total cpu time spent up to now is 109.4 secs Computing kpt #: 294 total cpu time spent up to now is 109.8 secs Computing kpt #: 295 total cpu time spent up to now is 110.1 secs Computing kpt #: 296 total cpu time spent up to now is 110.4 secs Computing kpt #: 297 total cpu time spent up to now is 110.8 secs Computing kpt #: 298 total cpu time spent up to now is 111.1 secs Computing kpt #: 299 total cpu time spent up to now is 111.5 secs Computing kpt #: 300 total cpu time spent up to now is 111.8 secs Computing kpt #: 301 total cpu time spent up to now is 112.1 secs Computing kpt #: 302 total cpu time spent up to now is 112.5 secs Computing kpt #: 303 total cpu time spent up to now is 112.8 secs Computing kpt #: 304 total cpu time spent up to now is 113.2 secs Computing kpt #: 305 total cpu time spent up to now is 113.6 secs Computing kpt #: 306 total cpu time spent up to now is 113.9 secs Computing kpt #: 307 total cpu time spent up to now is 114.3 secs Computing kpt #: 308 total cpu time spent up to now is 114.6 secs Computing kpt #: 309 total cpu time spent up to now is 115.0 secs Computing kpt #: 310 total cpu time spent up to now is 115.5 secs Computing kpt #: 311 total cpu time spent up to now is 115.8 secs Computing kpt #: 312 total cpu time spent up to now is 116.2 secs Computing kpt #: 313 total cpu time spent up to now is 116.6 secs Computing kpt #: 314 total cpu time spent up to now is 116.9 secs Computing kpt #: 315 total cpu time spent up to now is 117.3 secs Computing kpt #: 316 total cpu time spent up to now is 117.7 secs Computing kpt #: 317 total cpu time spent up to now is 118.0 secs Computing kpt #: 318 total cpu time spent up to now is 118.4 secs Computing kpt #: 319 total cpu time spent up to now is 118.8 secs Computing kpt #: 320 total cpu time spent up to now is 119.2 secs Computing kpt #: 321 total cpu time spent up to now is 119.6 secs Computing kpt #: 322 total cpu time spent up to now is 119.9 secs Computing kpt #: 323 total cpu time spent up to now is 120.3 secs Computing kpt #: 324 total cpu time spent up to now is 120.7 secs Computing kpt #: 325 total cpu time spent up to now is 121.1 secs Computing kpt #: 326 total cpu time spent up to now is 121.4 secs Computing kpt #: 327 total cpu time spent up to now is 121.8 secs Computing kpt #: 328 total cpu time spent up to now is 122.2 secs Computing kpt #: 329 total cpu time spent up to now is 122.6 secs Computing kpt #: 330 total cpu time spent up to now is 123.0 secs Computing kpt #: 331 total cpu time spent up to now is 123.5 secs Computing kpt #: 332 total cpu time spent up to now is 123.8 secs Computing kpt #: 333 total cpu time spent up to now is 124.2 secs Computing kpt #: 334 total cpu time spent up to now is 124.6 secs Computing kpt #: 335 total cpu time spent up to now is 124.9 secs Computing kpt #: 336 total cpu time spent up to now is 125.3 secs Computing kpt #: 337 total cpu time spent up to now is 125.7 secs ethr = 3.57E-08, avg # of iterations = 16.4 total cpu time spent up to now is 125.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2133 PWs) bands (ev): -1.7809 -1.7809 -0.0254 -0.0254 -0.0254 -0.0254 0.4850 0.4850 0.7794 0.7794 0.7794 0.7794 7.0335 7.0335 7.0335 7.0335 7.1824 7.1824 7.4204 7.4204 7.4204 7.4204 9.4797 9.4797 9.6938 9.6938 10.3757 10.3757 10.3757 10.3757 13.3872 13.3872 13.7439 13.7439 13.7439 13.7439 k = 0.0098-0.0057 0.0080 ( 2125 PWs) bands (ev): -1.7798 -1.7798 -0.0260 -0.0260 -0.0243 -0.0243 0.4852 0.4852 0.7784 0.7784 0.7806 0.7806 7.0310 7.0310 7.0352 7.0352 7.1818 7.1818 7.4179 7.4179 7.4222 7.4222 9.4461 9.4461 9.7131 9.7131 10.3705 10.3705 10.3892 10.3892 13.3875 13.3875 13.7375 13.7375 13.7478 13.7478 k = 0.0196-0.0113 0.0160 ( 2133 PWs) bands (ev): -1.7766 -1.7766 -0.0267 -0.0267 -0.0231 -0.0231 0.4855 0.4855 0.7771 0.7771 0.7817 0.7817 7.0275 7.0275 7.0361 7.0361 7.1799 7.1799 7.4144 7.4144 7.4232 7.4232 9.3703 9.3703 9.7462 9.7462 10.3553 10.3553 10.4295 10.4295 13.3865 13.3865 13.7206 13.7206 13.7593 13.7593 k = 0.0294-0.0170 0.0240 ( 2149 PWs) bands (ev): -1.7712 -1.7712 -0.0272 -0.0272 -0.0219 -0.0219 0.4859 0.4859 0.7760 0.7760 0.7828 0.7828 7.0229 7.0229 7.0360 7.0360 7.1765 7.1765 7.4097 7.4097 7.4238 7.4238 9.2783 9.2783 9.7687 9.7687 10.3302 10.3302 10.4950 10.4950 13.3782 13.3782 13.7013 13.7013 13.7783 13.7783 k = 0.0392-0.0226 0.0320 ( 2153 PWs) bands (ev): -1.7637 -1.7637 -0.0275 -0.0275 -0.0203 -0.0203 0.4868 0.4868 0.7749 0.7749 0.7840 0.7840 7.0173 7.0173 7.0352 7.0352 7.1720 7.1720 7.4039 7.4039 7.4240 7.4240 9.1801 9.1801 9.7746 9.7746 10.2960 10.2960 10.5820 10.5820 13.3533 13.3533 13.6910 13.6910 13.8047 13.8047 k = 0.0490-0.0283 0.0400 ( 2149 PWs) bands (ev): -1.7541 -1.7541 -0.0274 -0.0274 -0.0183 -0.0183 0.4880 0.4880 0.7739 0.7739 0.7854 0.7854 7.0106 7.0106 7.0338 7.0338 7.1661 7.1661 7.3969 7.3969 7.4240 7.4240 9.0805 9.0805 9.7647 9.7647 10.2534 10.2534 10.6853 10.6853 13.3050 13.3050 13.6992 13.6992 13.8383 13.8383 k = 0.0588-0.0340 0.0480 ( 2157 PWs) bands (ev): -1.7424 -1.7424 -0.0272 -0.0272 -0.0162 -0.0162 0.4893 0.4893 0.7728 0.7728 0.7867 0.7867 7.0022 7.0022 7.0315 7.0315 7.1588 7.1588 7.3885 7.3885 7.4236 7.4236 8.9817 8.9817 9.7416 9.7416 10.2031 10.2031 10.7997 10.7997 13.2345 13.2345 13.7268 13.7268 13.8786 13.8786 k = 0.0686-0.0396 0.0560 ( 2153 PWs) bands (ev): -1.7286 -1.7286 -0.0268 -0.0268 -0.0138 -0.0138 0.4910 0.4910 0.7718 0.7718 0.7882 0.7882 6.9922 6.9922 7.0285 7.0285 7.1502 7.1502 7.3790 7.3790 7.4232 7.4232 8.8854 8.8854 9.7079 9.7079 10.1461 10.1461 10.9210 10.9210 13.1478 13.1478 13.7698 13.7698 13.9256 13.9256 k = 0.0784-0.0453 0.0640 ( 2153 PWs) bands (ev): -1.7129 -1.7129 -0.0261 -0.0261 -0.0111 -0.0111 0.4930 0.4930 0.7709 0.7709 0.7897 0.7897 6.9798 6.9798 7.0247 7.0247 7.1403 7.1403 7.3682 7.3682 7.4226 7.4226 8.7928 8.7928 9.6658 9.6658 10.0832 10.0832 11.0455 11.0455 13.0511 13.0511 13.8239 13.8239 13.9789 13.9789 k = 0.0882-0.0509 0.0720 ( 2153 PWs) bands (ev): -1.6953 -1.6953 -0.0253 -0.0253 -0.0081 -0.0081 0.4952 0.4952 0.7699 0.7699 0.7914 0.7914 6.9646 6.9646 7.0201 7.0201 7.1292 7.1292 7.3565 7.3565 7.4218 7.4218 8.7048 8.7048 9.6168 9.6168 10.0153 10.0153 11.1697 11.1697 12.9492 12.9492 13.8862 13.8862 14.0383 14.0383 k = 0.0980-0.0566 0.0800 ( 2153 PWs) bands (ev): -1.6757 -1.6757 -0.0242 -0.0242 -0.0048 -0.0048 0.4977 0.4977 0.7690 0.7690 0.7932 0.7932 6.9457 6.9457 7.0147 7.0147 7.1173 7.1173 7.3440 7.3440 7.4210 7.4210 8.6219 8.6219 9.5622 9.5622 9.9431 9.9431 11.2897 11.2897 12.8471 12.8471 13.9545 13.9545 14.1035 14.1035 k = 0.1078-0.0623 0.0881 ( 2161 PWs) bands (ev): -1.6544 -1.6544 -0.0230 -0.0230 -0.0012 -0.0012 0.5005 0.5005 0.7680 0.7680 0.7949 0.7949 6.9221 6.9221 7.0086 7.0086 7.1050 7.1050 7.3310 7.3310 7.4199 7.4199 8.5447 8.5447 9.5028 9.5028 9.8675 9.8675 11.4000 11.4000 12.7501 12.7501 14.0275 14.0275 14.1743 14.1743 k = 0.1176-0.0679 0.0961 ( 2161 PWs) bands (ev): -1.6314 -1.6314 -0.0214 -0.0214 0.0028 0.0028 0.5037 0.5037 0.7671 0.7671 0.7970 0.7970 6.8930 6.8930 7.0017 7.0017 7.0927 7.0927 7.3179 7.3179 7.4189 7.4189 8.4737 8.4737 9.4396 9.4396 9.7891 9.7891 11.4930 11.4930 12.6659 12.6659 14.1042 14.1042 14.2503 14.2503 k = 0.1275-0.0736 0.1041 ( 2169 PWs) bands (ev): -1.6068 -1.6068 -0.0197 -0.0197 0.0072 0.0072 0.5070 0.5070 0.7662 0.7662 0.7991 0.7991 6.8576 6.8576 6.9941 6.9941 7.0807 7.0807 7.3047 7.3047 7.4178 7.4178 8.4089 8.4089 9.3731 9.3731 9.7085 9.7085 11.5580 11.5580 12.6043 12.6043 14.1839 14.1839 14.3312 14.3312 k = 0.1373-0.0792 0.1121 ( 2169 PWs) bands (ev): -1.5806 -1.5806 -0.0177 -0.0177 0.0120 0.0120 0.5109 0.5109 0.7655 0.7655 0.8015 0.8015 6.8155 6.8155 6.9860 6.9860 7.0696 7.0696 7.2920 7.2920 7.4166 7.4166 8.3504 8.3504 9.3042 9.3042 9.6263 9.6263 11.5835 11.5835 12.5762 12.5762 14.2663 14.2663 14.4165 14.4165 k = 0.1471-0.0849 0.1201 ( 2169 PWs) bands (ev): -1.5531 -1.5531 -0.0153 -0.0153 0.0174 0.0174 0.5150 0.5150 0.7648 0.7648 0.8040 0.8040 6.7665 6.7665 6.9774 6.9774 7.0593 7.0593 7.2796 7.2796 7.4154 7.4154 8.2980 8.2980 9.2333 9.2333 9.5430 9.5430 11.5631 11.5631 12.5861 12.5861 14.3509 14.3509 14.5056 14.5056 k = 0.1569-0.0906 0.1281 ( 2181 PWs) bands (ev): -1.5243 -1.5243 -0.0129 -0.0129 0.0232 0.0232 0.5195 0.5195 0.7640 0.7640 0.8066 0.8066 6.7110 6.7110 6.9682 6.9682 7.0496 7.0496 7.2676 7.2676 7.4141 7.4141 8.2515 8.2515 9.1608 9.1608 9.4589 9.4589 11.5011 11.5011 12.6278 12.6278 14.4356 14.4356 14.5012 14.5012 k = 0.1667-0.0962 0.1361 ( 2181 PWs) bands (ev): -1.4943 -1.4943 -0.0101 -0.0101 0.0297 0.0297 0.5244 0.5244 0.7635 0.7635 0.8096 0.8096 6.6493 6.6493 6.9589 6.9589 7.0407 7.0407 7.2563 7.2563 7.4128 7.4128 8.2104 8.2104 9.0873 9.0873 9.3745 9.3745 11.4083 11.4083 12.6876 12.6876 14.4369 14.4369 14.5323 14.5323 k = 0.1765-0.1019 0.1441 ( 2181 PWs) bands (ev): -1.4635 -1.4635 -0.0070 -0.0070 0.0369 0.0369 0.5297 0.5297 0.7631 0.7631 0.8128 0.8128 6.5821 6.5821 6.9492 6.9492 7.0322 7.0322 7.2455 7.2455 7.4115 7.4115 8.1743 8.1743 9.0131 9.0131 9.2901 9.2901 11.2953 11.2953 12.7518 12.7518 14.4040 14.4040 14.6234 14.6234 k = 0.1863-0.1075 0.1521 ( 2185 PWs) bands (ev): -1.4318 -1.4318 -0.0038 -0.0038 0.0450 0.0450 0.5354 0.5354 0.7629 0.7629 0.8163 0.8163 6.5100 6.5100 6.9393 6.9393 7.0241 7.0241 7.2351 7.2351 7.4101 7.4101 8.1426 8.1426 8.9385 8.9385 9.2061 9.2061 11.1698 11.1698 12.8093 12.8093 14.3970 14.3970 14.7182 14.7182 k = 0.1961-0.1132 0.1601 ( 2181 PWs) bands (ev): -1.3996 -1.3996 -0.0003 -0.0003 0.0540 0.0540 0.5415 0.5415 0.7628 0.7628 0.8201 0.8201 6.4336 6.4336 6.9292 6.9292 7.0164 7.0164 7.2252 7.2252 7.4088 7.4088 8.1147 8.1147 8.8640 8.8640 9.1226 9.1226 11.0366 11.0366 12.8528 12.8528 14.4192 14.4192 14.8161 14.8161 k = 0.2059-0.1189 0.1681 ( 2181 PWs) bands (ev): -1.3670 -1.3670 0.0033 0.0033 0.0639 0.0639 0.5482 0.5482 0.7629 0.7629 0.8243 0.8243 6.3534 6.3534 6.9191 6.9191 7.0089 7.0089 7.2158 7.2158 7.4075 7.4075 8.0900 8.0900 8.7898 8.7898 9.0401 9.0401 10.8993 10.8993 12.8787 12.8787 14.4713 14.4713 14.9169 14.9169 k = 0.2157-0.1245 0.1761 ( 2181 PWs) bands (ev): -1.3342 -1.3342 0.0070 0.0070 0.0750 0.0750 0.5552 0.5552 0.7632 0.7632 0.8288 0.8288 6.2699 6.2699 6.9089 6.9089 7.0017 7.0017 7.2067 7.2067 7.4061 7.4061 8.0682 8.0682 8.7161 8.7161 8.9585 8.9585 10.7599 10.7599 12.8866 12.8866 14.5513 14.5513 15.0209 15.0209 k = 0.2255-0.1302 0.1841 ( 2185 PWs) bands (ev): -1.3015 -1.3015 0.0108 0.0108 0.0872 0.0872 0.5627 0.5627 0.7637 0.7637 0.8338 0.8338 6.1836 6.1836 6.8986 6.8986 6.9945 6.9945 7.1980 7.1980 7.4047 7.4047 8.0485 8.0485 8.6434 8.6434 8.8783 8.8783 10.6203 10.6203 12.8791 12.8791 14.6550 14.6550 15.1282 15.1282 k = 0.2353-0.1358 0.1921 ( 2181 PWs) bands (ev): -1.2691 -1.2691 0.0147 0.0147 0.1008 0.1008 0.5708 0.5708 0.7646 0.7646 0.8394 0.8394 6.0949 6.0949 6.8883 6.8883 6.9876 6.9876 7.1897 7.1897 7.4034 7.4034 8.0308 8.0308 8.5717 8.5717 8.7995 8.7995 10.4815 10.4815 12.8593 12.8593 14.7777 14.7777 15.2394 15.2394 k = 0.2451-0.1415 0.2001 ( 2181 PWs) bands (ev): -1.2372 -1.2372 0.0186 0.0186 0.1156 0.1156 0.5793 0.5793 0.7657 0.7657 0.8456 0.8456 6.0040 6.0040 6.8782 6.8782 6.9809 6.9809 7.1818 7.1818 7.4020 7.4020 8.0143 8.0143 8.5013 8.5013 8.7224 8.7224 10.3447 10.3447 12.8307 12.8307 14.9143 14.9143 15.3548 15.3548 k = 0.2549-0.1472 0.2081 ( 2181 PWs) bands (ev): -1.2060 -1.2060 0.0224 0.0224 0.1316 0.1316 0.5882 0.5882 0.7672 0.7672 0.8527 0.8527 5.9112 5.9112 6.8681 6.8681 6.9743 6.9743 7.1742 7.1742 7.4007 7.4007 7.9988 7.9988 8.4326 8.4326 8.6470 8.6470 10.2107 10.2107 12.7962 12.7962 15.0603 15.0603 15.4752 15.4752 k = 0.2647-0.1528 0.2161 ( 2181 PWs) bands (ev): -1.1758 -1.1758 0.0263 0.0263 0.1489 0.1489 0.5976 0.5976 0.7691 0.7691 0.8607 0.8607 5.8167 5.8167 6.8581 6.8581 6.9678 6.9678 7.1669 7.1669 7.3994 7.3994 7.9839 7.9839 8.3657 8.3657 8.5735 8.5735 10.0802 10.0802 12.7581 12.7581 15.2118 15.2118 15.6016 15.6016 k = 0.2745-0.1585 0.2241 ( 2177 PWs) bands (ev): -1.1467 -1.1467 0.0301 0.0301 0.1673 0.1673 0.6075 0.6075 0.7715 0.7715 0.8701 0.8701 5.7209 5.7209 6.8484 6.8484 6.9616 6.9616 7.1601 7.1601 7.3982 7.3982 7.9691 7.9691 8.3009 8.3009 8.5021 8.5021 9.9538 9.9538 12.7180 12.7180 15.3652 15.3652 15.7350 15.7350 k = 0.2843-0.1641 0.2321 ( 2169 PWs) bands (ev): -1.1189 -1.1189 0.0339 0.0339 0.1867 0.1867 0.6176 0.6176 0.7744 0.7744 0.8810 0.8810 5.6237 5.6237 6.8388 6.8388 6.9556 6.9556 7.1536 7.1536 7.3969 7.3969 7.9540 7.9540 8.2386 8.2386 8.4329 8.4329 9.8320 9.8320 12.6772 12.6772 15.5173 15.5173 15.8765 15.8765 k = 0.2941-0.1698 0.2401 ( 2177 PWs) bands (ev): -1.0927 -1.0927 0.0374 0.0374 0.2066 0.2066 0.6276 0.6276 0.7777 0.7777 0.8937 0.8937 5.5255 5.5255 6.8294 6.8294 6.9496 6.9496 7.1476 7.1476 7.3956 7.3956 7.9381 7.9381 8.1790 8.1790 8.3659 8.3659 9.7154 9.7154 12.6364 12.6364 15.6659 15.6659 16.0263 16.0263 k = 0.3039-0.1755 0.2482 ( 2177 PWs) bands (ev): -1.0680 -1.0680 0.0409 0.0409 0.2270 0.2270 0.6375 0.6375 0.7815 0.7815 0.9090 0.9090 5.4264 5.4264 6.8204 6.8204 6.9438 6.9438 7.1419 7.1419 7.3945 7.3945 7.9208 7.9208 8.1228 8.1228 8.3014 8.3014 9.6043 9.6043 12.5964 12.5964 15.8099 15.8099 16.1834 16.1834 k = 0.3137-0.1811 0.2562 ( 2181 PWs) bands (ev): -1.0451 -1.0451 0.0441 0.0441 0.2475 0.2475 0.6471 0.6471 0.7858 0.7858 0.9272 0.9272 5.3266 5.3266 6.8116 6.8116 6.9382 6.9382 7.1366 7.1366 7.3934 7.3934 7.9012 7.9012 8.0706 8.0706 8.2394 8.2394 9.4992 9.4992 12.5576 12.5576 15.9491 15.9491 16.3431 16.3431 k = 0.3235-0.1868 0.2642 ( 2181 PWs) bands (ev): -1.0239 -1.0239 0.0474 0.0474 0.2678 0.2678 0.6562 0.6562 0.7905 0.7905 0.9488 0.9488 5.2264 5.2264 6.8032 6.8032 6.9329 6.9329 7.1319 7.1319 7.3923 7.3923 7.8786 7.8786 8.0233 8.0233 8.1801 8.1801 9.4004 9.4004 12.5202 12.5202 16.0845 16.0845 16.4943 16.4943 k = 0.3333-0.1925 0.2722 ( 2181 PWs) bands (ev): -1.0044 -1.0044 0.0504 0.0504 0.2875 0.2875 0.6645 0.6645 0.7955 0.7955 0.9743 0.9743 5.1260 5.1260 6.7951 6.7951 6.9276 6.9276 7.1276 7.1276 7.3913 7.3913 7.8520 7.8520 7.9815 7.9815 8.1237 8.1237 9.3080 9.3080 12.4845 12.4845 16.2166 16.2166 16.6312 16.6312 k = 0.3431-0.1981 0.2802 ( 2181 PWs) bands (ev): -0.9867 -0.9867 0.0534 0.0534 0.3064 0.3064 0.6720 0.6720 0.8006 0.8006 1.0039 1.0039 5.0256 5.0256 6.7874 6.7874 6.9226 6.9226 7.1238 7.1238 7.3904 7.3904 7.8211 7.8211 7.9454 7.9454 8.0703 8.0703 9.2223 9.2223 12.4507 12.4507 16.3464 16.3464 16.7617 16.7617 k = 0.3529-0.2038 0.2882 ( 2181 PWs) bands (ev): -0.9707 -0.9707 0.0561 0.0561 0.3241 0.3241 0.6786 0.6786 0.8057 0.8057 1.0377 1.0377 4.9257 4.9257 6.7802 6.7802 6.9177 6.9177 7.1205 7.1205 7.3895 7.3895 7.7870 7.7870 7.9141 7.9141 8.0202 8.0202 9.1435 9.1435 12.4187 12.4187 16.4741 16.4741 16.8900 16.8900 k = 0.3627-0.2094 0.2962 ( 2177 PWs) bands (ev): -0.9563 -0.9563 0.0588 0.0588 0.3406 0.3406 0.6843 0.6843 0.8106 0.8106 1.0756 1.0756 4.8265 4.8265 6.7735 6.7735 6.9130 6.9130 7.1178 7.1178 7.3888 7.3888 7.7511 7.7511 7.8856 7.8856 7.9737 7.9737 9.0714 9.0714 12.3888 12.3888 16.6000 16.6000 17.0172 17.0172 k = 0.3725-0.2151 0.3042 ( 2185 PWs) bands (ev): -0.9435 -0.9435 0.0611 0.0611 0.3557 0.3557 0.6891 0.6891 0.8153 0.8153 1.1171 1.1171 4.7286 4.7286 6.7671 6.7671 6.9084 6.9084 7.1156 7.1156 7.3881 7.3881 7.7150 7.7150 7.8582 7.8582 7.9313 7.9313 9.0062 9.0062 12.3610 12.3610 16.7240 16.7240 17.1433 17.1433 k = 0.3824-0.2208 0.3122 ( 2169 PWs) bands (ev): -0.9321 -0.9321 0.0635 0.0635 0.3696 0.3696 0.6934 0.6934 0.8199 0.8199 1.1620 1.1620 4.6325 4.6325 6.7614 6.7614 6.9040 6.9040 7.1141 7.1141 7.3876 7.3876 7.6799 7.6799 7.8306 7.8306 7.8935 7.8935 8.9477 8.9477 12.3352 12.3352 16.8459 16.8459 17.2680 17.2680 k = 0.3922-0.2264 0.3202 ( 2168 PWs) bands (ev): -0.9221 -0.9221 0.0656 0.0656 0.3819 0.3819 0.6970 0.6970 0.8240 0.8240 1.2091 1.2091 4.5386 4.5386 6.7561 6.7561 6.8997 6.8997 7.1129 7.1129 7.3872 7.3872 7.6463 7.6463 7.8022 7.8022 7.8605 7.8605 8.8956 8.8956 12.3115 12.3115 16.9652 16.9652 17.3909 17.3909 k = 0.4020-0.2321 0.3282 ( 2176 PWs) bands (ev): -0.9134 -0.9134 0.0675 0.0675 0.3928 0.3928 0.7000 0.7000 0.8278 0.8278 1.2578 1.2578 4.4478 4.4478 6.7513 6.7513 6.8956 6.8956 7.1123 7.1123 7.3869 7.3869 7.6148 7.6148 7.7734 7.7734 7.8318 7.8318 8.8498 8.8498 12.2899 12.2899 17.0813 17.0813 17.5110 17.5110 k = 0.4118-0.2377 0.3362 ( 2176 PWs) bands (ev): -0.9059 -0.9059 0.0692 0.0692 0.4024 0.4024 0.7026 0.7026 0.8312 0.8312 1.3074 1.3074 4.3608 4.3608 6.7470 6.7470 6.8916 6.8916 7.1122 7.1122 7.3868 7.3868 7.5855 7.5855 7.7452 7.7452 7.8064 7.8064 8.8098 8.8098 12.2704 12.2704 17.1934 17.1934 17.6276 17.6276 k = 0.4216-0.2434 0.3442 ( 2176 PWs) bands (ev): -0.8994 -0.8994 0.0708 0.0708 0.4109 0.4109 0.7047 0.7047 0.8344 0.8344 1.3566 1.3566 4.2784 4.2784 6.7433 6.7433 6.8878 6.8878 7.1126 7.1126 7.3869 7.3869 7.5587 7.5587 7.7187 7.7187 7.7838 7.7838 8.7754 8.7754 12.2530 12.2530 17.3004 17.3004 17.7396 17.7396 k = 0.4314-0.2491 0.3522 ( 2184 PWs) bands (ev): -0.8940 -0.8940 0.0721 0.0721 0.4180 0.4180 0.7065 0.7065 0.8370 0.8370 1.4043 1.4043 4.2016 4.2016 6.7400 6.7400 6.8843 6.8843 7.1132 7.1132 7.3871 7.3871 7.5344 7.5344 7.6946 7.6946 7.7633 7.7633 8.7461 8.7461 12.2377 12.2377 17.4012 17.4012 17.8455 17.8455 k = 0.4412-0.2547 0.3602 ( 2184 PWs) bands (ev): -0.8894 -0.8894 0.0732 0.0732 0.4241 0.4241 0.7081 0.7081 0.8394 0.8394 1.4495 1.4495 4.1315 4.1315 6.7373 6.7373 6.8810 6.8810 7.1143 7.1143 7.3877 7.3877 7.5127 7.5127 7.6734 7.6734 7.7451 7.7451 8.7217 8.7217 12.2244 12.2244 17.4942 17.4942 17.9437 17.9437 k = 0.4510-0.2604 0.3682 ( 2192 PWs) bands (ev): -0.8856 -0.8856 0.0741 0.0741 0.4292 0.4292 0.7092 0.7092 0.8414 0.8414 1.4908 1.4908 4.0693 4.0693 6.7350 6.7350 6.8780 6.8780 7.1156 7.1156 7.3885 7.3885 7.4937 7.4937 7.6553 7.6553 7.7290 7.7290 8.7016 8.7016 12.2132 12.2132 17.5777 17.5777 18.0325 18.0325 k = 0.4608-0.2660 0.3762 ( 2192 PWs) bands (ev): -0.8826 -0.8826 0.0749 0.0749 0.4332 0.4332 0.7102 0.7102 0.8431 0.8431 1.5270 1.5270 4.0161 4.0161 6.7332 6.7332 6.8755 6.8755 7.1169 7.1169 7.3895 7.3895 7.4775 7.4775 7.6405 7.6405 7.7155 7.7155 8.6856 8.6856 12.2040 12.2040 17.6499 17.6499 18.1095 18.1095 k = 0.4706-0.2717 0.3842 ( 2196 PWs) bands (ev): -0.8804 -0.8804 0.0755 0.0755 0.4363 0.4363 0.7109 0.7109 0.8444 0.8444 1.5567 1.5567 3.9732 3.9732 6.7319 6.7319 6.8735 6.8735 7.1181 7.1181 7.3908 7.3908 7.4642 7.4642 7.6290 7.6290 7.7047 7.7047 8.6735 8.6735 12.1969 12.1969 17.7087 17.7087 18.1727 18.1727 k = 0.4804-0.2774 0.3922 ( 2200 PWs) bands (ev): -0.8788 -0.8788 0.0759 0.0759 0.4385 0.4385 0.7114 0.7114 0.8453 0.8453 1.5788 1.5788 3.9417 3.9417 6.7309 6.7309 6.8720 6.8720 7.1191 7.1191 7.3922 7.3922 7.4542 7.4542 7.6208 7.6208 7.6967 7.6967 8.6650 8.6650 12.1918 12.1918 17.7524 17.7524 18.2198 18.2198 k = 0.4902-0.2830 0.4002 ( 2200 PWs) bands (ev): -0.8778 -0.8778 0.0761 0.0761 0.4399 0.4399 0.7117 0.7117 0.8458 0.8458 1.5926 1.5926 3.9224 3.9224 6.7303 6.7303 6.8710 6.8710 7.1198 7.1198 7.3932 7.3932 7.4479 7.4479 7.6159 7.6159 7.6919 7.6919 8.6600 8.6600 12.1888 12.1888 17.7793 17.7793 18.2490 18.2490 k = 0.5000-0.2887 0.4082 ( 2200 PWs) bands (ev): -0.8775 -0.8775 0.0762 0.0762 0.4403 0.4403 0.7118 0.7118 0.8460 0.8460 1.5972 1.5972 3.9158 3.9158 6.7301 6.7301 6.8707 6.8707 7.1200 7.1200 7.3936 7.3936 7.4458 7.4458 7.6143 7.6143 7.6903 7.6903 8.6583 8.6583 12.1878 12.1878 17.7884 17.7884 18.2588 18.2588 k = 0.5000-0.2887 0.4082 ( 2200 PWs) bands (ev): -0.8775 -0.8775 0.0762 0.0762 0.4403 0.4403 0.7118 0.7118 0.8460 0.8460 1.5972 1.5972 3.9158 3.9158 6.7301 6.7301 6.8707 6.8707 7.1200 7.1200 7.3936 7.3936 7.4458 7.4458 7.6143 7.6143 7.6903 7.6903 8.6583 8.6583 12.1878 12.1878 17.7884 17.7884 18.2588 18.2588 k = 0.5000-0.2776 0.4161 ( 2200 PWs) bands (ev): -0.8806 -0.8744 0.0743 0.0783 0.4276 0.4526 0.7091 0.7148 0.8412 0.8503 1.5938 1.6028 3.9125 3.9198 6.7141 6.7330 6.8584 6.8678 7.1216 7.1233 7.3887 7.4012 7.4442 7.4455 7.6131 7.6150 7.6881 7.6924 8.6649 8.6789 12.1896 12.1956 17.7656 17.7898 18.2374 18.2531 k = 0.5000-0.2665 0.4240 ( 2200 PWs) bands (ev): -0.8837 -0.8712 0.0724 0.0804 0.4145 0.4645 0.7067 0.7179 0.8359 0.8541 1.5927 1.6105 3.9096 3.9243 6.6853 6.7212 6.8328 6.8519 7.1272 7.1312 7.3870 7.4104 7.4412 7.4437 7.6119 7.6149 7.6862 7.6939 8.6986 8.7252 12.2012 12.2132 17.7206 17.7654 18.1905 18.2271 k = 0.5000-0.2554 0.4318 ( 2196 PWs) bands (ev): -0.8866 -0.8679 0.0706 0.0825 0.4011 0.4759 0.7045 0.7213 0.8301 0.8573 1.5939 1.6203 3.9074 3.9294 6.6436 6.6928 6.7985 6.8283 7.1353 7.1423 7.3883 7.4194 7.4381 7.4407 7.6112 7.6141 7.6849 7.6945 8.7573 8.7944 12.2224 12.2403 17.6494 17.7076 18.1268 18.1937 k = 0.5000-0.2443 0.4397 ( 2194 PWs) bands (ev): -0.8894 -0.8647 0.0689 0.0847 0.3875 0.4867 0.7026 0.7249 0.8239 0.8601 1.5972 1.6320 3.9057 3.9350 6.5892 6.6473 6.7599 6.8021 7.1446 7.1551 7.3921 7.4232 7.4368 7.4394 7.6111 7.6128 7.6840 7.6941 8.8380 8.8832 12.2531 12.2770 17.5471 17.6107 18.0567 18.1651 k = 0.5000-0.2332 0.4475 ( 2194 PWs) bands (ev): -0.8923 -0.8615 0.0673 0.0868 0.3738 0.4970 0.7008 0.7287 0.8173 0.8623 1.6026 1.6455 3.9045 3.9411 6.5237 6.5873 6.7198 6.7752 7.1543 7.1686 7.3978 7.4200 7.4325 7.4471 7.6112 7.6118 7.6835 7.6930 8.9374 8.9884 12.2930 12.3229 17.4128 17.4766 17.9867 18.1451 k = 0.5000-0.2221 0.4554 ( 2194 PWs) bands (ev): -0.8950 -0.8583 0.0659 0.0890 0.3600 0.5067 0.6993 0.7327 0.8103 0.8640 1.6101 1.6606 3.9038 3.9476 6.4495 6.5168 6.6792 6.7476 7.1639 7.1822 7.4044 7.4149 7.4283 7.4563 7.6095 7.6130 7.6833 7.6913 9.0521 9.1074 12.3421 12.3778 17.2506 17.3129 17.9171 18.1295 k = 0.5000-0.2110 0.4632 ( 2194 PWs) bands (ev): -0.8976 -0.8550 0.0645 0.0911 0.3463 0.5158 0.6980 0.7369 0.8030 0.8653 1.6195 1.6772 3.9037 3.9547 6.3694 6.4396 6.6384 6.7190 7.1731 7.1955 7.4096 7.4108 7.4251 7.4654 7.6078 7.6147 7.6831 7.6893 9.1797 9.2379 12.4000 12.4416 17.0668 17.1276 17.8441 18.1094 k = 0.5000-0.1999 0.4711 ( 2190 PWs) bands (ev): -0.9001 -0.8518 0.0634 0.0932 0.3327 0.5244 0.6970 0.7412 0.7956 0.8661 1.6307 1.6952 3.9039 3.9621 6.2858 6.3585 6.5976 6.6892 7.1819 7.2082 7.4046 7.4134 7.4264 7.4739 7.6062 7.6166 7.6831 7.6871 9.3178 9.3779 12.4664 12.5139 16.8673 16.9271 17.7635 18.0697 k = 0.5000-0.1887 0.4789 ( 2198 PWs) bands (ev): -0.9026 -0.8488 0.0623 0.0951 0.3192 0.5324 0.6960 0.7456 0.7878 0.8665 1.6433 1.7141 3.9046 3.9699 6.2006 6.2756 6.5567 6.6585 7.1900 7.2199 7.3999 7.4109 7.4330 7.4818 7.6048 7.6185 7.6829 7.6847 9.4648 9.5261 12.5410 12.5944 16.6568 16.7157 17.6722 17.9934 k = 0.5000-0.1776 0.4868 ( 2186 PWs) bands (ev): -0.9048 -0.8457 0.0616 0.0973 0.3061 0.5401 0.6954 0.7503 0.7801 0.8666 1.6575 1.7340 3.9057 3.9780 6.1153 6.1924 6.5162 6.6272 7.1976 7.2310 7.3959 7.4073 7.4413 7.4891 7.6036 7.6206 7.6823 7.6830 9.6195 9.6815 12.6234 12.6827 16.4385 16.4968 17.5682 17.8789 k = 0.5000-0.1665 0.4946 ( 2190 PWs) bands (ev): -0.9070 -0.8427 0.0608 0.0991 0.2932 0.5472 0.6948 0.7549 0.7721 0.8662 1.6728 1.7545 3.9071 3.9862 6.0310 6.1101 6.4761 6.5957 7.2046 7.2410 7.3921 7.4035 7.4497 7.4959 7.6026 7.6225 7.6798 7.6829 9.7806 9.8430 12.7133 12.7786 16.2149 16.2727 17.4511 17.7380 k = 0.5000-0.1554 0.5025 ( 2190 PWs) bands (ev): -0.9091 -0.8398 0.0602 0.1008 0.2808 0.5540 0.6943 0.7597 0.7642 0.8655 1.6890 1.7755 3.9088 3.9947 5.9488 6.0297 6.4367 6.5643 7.2109 7.2502 7.3887 7.3997 7.4580 7.5021 7.6018 7.6243 7.6772 7.6828 9.9476 10.0101 12.8101 12.8817 15.9878 16.0451 17.3218 17.5808 k = 0.5000-0.1443 0.5103 ( 2196 PWs) bands (ev): -0.9110 -0.8371 0.0597 0.1025 0.2687 0.5603 0.6938 0.7562 0.7644 0.8644 1.7058 1.7966 3.9107 4.0032 5.8693 5.9520 6.3984 6.5334 7.2167 7.2586 7.3857 7.3961 7.4660 7.5077 7.6012 7.6259 7.6746 7.6827 10.1196 10.1820 12.9135 12.9916 15.7584 15.8152 17.1816 17.4130 k = 0.5000-0.1332 0.5182 ( 2186 PWs) bands (ev): -0.9127 -0.8344 0.0595 0.1041 0.2574 0.5666 0.6936 0.7485 0.7693 0.8632 1.7232 1.8178 3.9128 4.0117 5.7933 5.8776 6.3614 6.5033 7.2220 7.2663 7.3832 7.3928 7.4737 7.5130 7.6009 7.6273 7.6722 7.6827 10.2962 10.3584 13.0230 13.1079 15.5278 15.5840 17.0325 17.2380 k = 0.5000-0.1221 0.5260 ( 2186 PWs) bands (ev): -0.9144 -0.8319 0.0594 0.1055 0.2466 0.5725 0.6933 0.7408 0.7742 0.8616 1.7405 1.8385 3.9150 4.0201 5.7213 5.8071 6.3261 6.4744 7.2267 7.2732 7.3809 7.3897 7.4809 7.5178 7.6007 7.6285 7.6696 7.6826 10.4770 10.5387 13.1379 13.2302 15.2970 15.3525 16.8763 17.0583 k = 0.5000-0.1110 0.5339 ( 2186 PWs) bands (ev): -0.9159 -0.8295 0.0593 0.1068 0.2364 0.5782 0.6931 0.7332 0.7790 0.8597 1.7577 1.8587 3.9172 4.0282 5.6537 5.7410 6.2927 6.4468 7.2309 7.2795 7.3788 7.3867 7.4875 7.5221 7.6007 7.6295 7.6672 7.6825 10.6614 10.7226 13.2577 13.3581 15.0667 15.1212 16.7149 16.8755 k = 0.5000-0.0999 0.5417 ( 2188 PWs) bands (ev): -0.9173 -0.8274 0.0594 0.1080 0.2269 0.5836 0.6929 0.7259 0.7838 0.8576 1.7744 1.8780 3.9195 4.0360 5.5911 5.6797 6.2614 6.4211 7.2347 7.2851 7.3770 7.3839 7.4935 7.5260 7.6008 7.6302 7.6648 7.6825 10.8490 10.9097 13.3813 13.4911 14.8379 14.8909 16.5500 16.6911 k = 0.5000-0.0888 0.5496 ( 2188 PWs) bands (ev): -0.9185 -0.8254 0.0596 0.1091 0.2182 0.5889 0.6927 0.7188 0.7886 0.8552 1.7904 1.8962 3.9217 4.0434 5.5339 5.6238 6.2327 6.3972 7.2380 7.2901 7.3755 7.3813 7.4990 7.5295 7.6011 7.6308 7.6625 7.6824 11.0395 11.0995 13.5074 13.6287 14.6117 14.6621 16.3835 16.5061 k = 0.5000-0.0777 0.5574 ( 2184 PWs) bands (ev): -0.9196 -0.8236 0.0600 0.1101 0.2104 0.5940 0.6926 0.7120 0.7934 0.8527 1.8053 1.9130 3.9237 4.0503 5.4824 5.5735 6.2066 6.3756 7.2409 7.2947 7.3742 7.3790 7.5038 7.5326 7.6015 7.6312 7.6603 7.6824 11.2323 11.2915 13.6333 13.7701 14.3907 14.4356 16.2171 16.3219 k = 0.5000-0.0666 0.5653 ( 2184 PWs) bands (ev): -0.9205 -0.8220 0.0603 0.1109 0.2034 0.5989 0.6925 0.7056 0.7980 0.8500 1.8189 1.9282 3.9257 4.0565 5.4371 5.5291 6.1836 6.3565 7.2434 7.2986 7.3730 7.3768 7.5079 7.5354 7.6020 7.6315 7.6583 7.6824 11.4268 11.4850 13.7502 13.9142 14.1830 14.2125 16.0526 16.1397 k = 0.5000-0.0555 0.5731 ( 2188 PWs) bands (ev): -0.9213 -0.8206 0.0606 0.1115 0.1973 0.6034 0.6923 0.6998 0.8025 0.8471 1.8308 1.9414 3.9274 4.0620 5.3981 5.4911 6.1637 6.3399 7.2454 7.3020 7.3721 7.3749 7.5114 7.5377 7.6025 7.6316 7.6564 7.6824 11.6218 11.6787 13.8023 13.9872 14.0435 14.0666 15.8926 15.9610 k = 0.5000-0.0444 0.5810 ( 2194 PWs) bands (ev): -0.9220 -0.8195 0.0609 0.1120 0.1923 0.6074 0.6918 0.6948 0.8066 0.8441 1.8410 1.9526 3.9288 4.0666 5.3658 5.4595 6.1471 6.3262 7.2470 7.3048 7.3713 7.3732 7.5143 7.5395 7.6030 7.6317 7.6549 7.6824 11.8156 11.8708 13.6720 13.7778 14.0890 14.2091 15.7402 15.7880 k = 0.5000-0.0333 0.5888 ( 2194 PWs) bands (ev): -0.9225 -0.8186 0.0612 0.1124 0.1883 0.6110 0.6892 0.6928 0.8106 0.8412 1.8491 1.9615 3.9300 4.0703 5.3404 5.4348 6.1340 6.3153 7.2483 7.3071 7.3708 7.3718 7.5165 7.5410 7.6035 7.6317 7.6536 7.6824 12.0046 12.0574 13.4836 13.5751 14.1938 14.3511 15.6008 15.6249 k = 0.5000-0.0222 0.5967 ( 2194 PWs) bands (ev): -0.9229 -0.8180 0.0615 0.1128 0.1854 0.6139 0.6860 0.6925 0.8140 0.8385 1.8550 1.9680 3.9308 4.0729 5.3222 5.4169 6.1246 6.3075 7.2492 7.3087 7.3703 7.3708 7.5181 7.5420 7.6038 7.6317 7.6526 7.6824 12.1808 12.2299 13.3016 13.3910 14.2930 14.4815 15.4794 15.4830 k = 0.5000-0.0111 0.6045 ( 2194 PWs) bands (ev): -0.9231 -0.8176 0.0617 0.1129 0.1836 0.6157 0.6838 0.6924 0.8165 0.8364 1.8586 1.9719 3.9313 4.0746 5.3111 5.4062 6.1189 6.3028 7.2498 7.3097 7.3701 7.3702 7.5190 7.5427 7.6041 7.6317 7.6520 7.6824 12.3230 12.3670 13.1548 13.2469 14.3654 14.5829 15.3690 15.4005 k = 0.5000 0.0000 0.6124 ( 2180 PWs) bands (ev): -0.9231 -0.8174 0.0619 0.1131 0.1832 0.6165 0.6832 0.6925 0.8176 0.8357 1.8600 1.9734 3.9315 4.0751 5.3075 5.4026 6.1171 6.3012 7.2500 7.3102 7.3701 7.3701 7.5194 7.5430 7.6043 7.6317 7.6519 7.6825 12.3835 12.4241 13.0926 13.1874 14.3925 14.6238 15.3250 15.3701 k = 0.5000 0.0000 0.6124 ( 2180 PWs) bands (ev): -0.9231 -0.8174 0.0619 0.1131 0.1832 0.6165 0.6832 0.6925 0.8176 0.8357 1.8600 1.9734 3.9315 4.0751 5.3075 5.4026 6.1171 6.3012 7.2500 7.3102 7.3701 7.3701 7.5194 7.5430 7.6043 7.6317 7.6519 7.6825 12.3835 12.4241 13.0926 13.1874 14.3925 14.6238 15.3250 15.3701 k = 0.4931 0.0120 0.6124 ( 2195 PWs) bands (ev): -0.9232 -0.8177 0.0617 0.1129 0.1834 0.6159 0.6833 0.6924 0.8170 0.8360 1.8584 1.9718 3.9311 4.0745 5.3087 5.4046 6.1208 6.3041 7.2502 7.3099 7.3702 7.3709 7.5191 7.5438 7.6035 7.6329 7.6521 7.6834 12.3487 12.3916 13.1243 13.2172 14.3817 14.6055 15.3509 15.3891 k = 0.4861 0.0241 0.6124 ( 2195 PWs) bands (ev): -0.9233 -0.8181 0.0614 0.1125 0.1844 0.6147 0.6841 0.6924 0.8156 0.8372 1.8543 1.9678 3.9294 4.0726 5.3118 5.4094 6.1326 6.3128 7.2509 7.3093 7.3713 7.3729 7.5183 7.5466 7.6022 7.6362 7.6530 7.6866 12.2559 12.3032 13.2081 13.2977 14.3542 14.5600 15.4184 15.4410 k = 0.4792 0.0361 0.6124 ( 2195 PWs) bands (ev): -0.9234 -0.8188 0.0609 0.1120 0.1861 0.6129 0.6853 0.6924 0.8136 0.8389 1.8482 1.9617 3.9264 4.0691 5.3158 5.4158 6.1528 6.3277 7.2521 7.3084 7.3732 7.3760 7.5169 7.5517 7.6013 7.6404 7.6549 7.6922 12.1271 12.1782 13.3220 13.4098 14.3189 14.5026 15.5105 15.5191 k = 0.4722 0.0481 0.6124 ( 2195 PWs) bands (ev): -0.9236 -0.8198 0.0604 0.1113 0.1883 0.6104 0.6868 0.6926 0.8112 0.8409 1.8405 1.9541 3.9219 4.0643 5.3200 5.4221 6.1814 6.3484 7.2537 7.3071 7.3756 7.3800 7.5151 7.5588 7.6016 7.6439 7.6594 7.7005 11.9781 12.0317 13.4497 13.5387 14.2840 14.4441 15.6072 15.6249 k = 0.4653 0.0601 0.6124 ( 2197 PWs) bands (ev): -0.9237 -0.8210 0.0596 0.1106 0.1909 0.6075 0.6884 0.6929 0.8085 0.8431 1.8317 1.9452 3.9161 4.0583 5.3236 5.4274 6.2178 6.3745 7.2556 7.3054 7.3784 7.3848 7.5131 7.5673 7.6042 7.6460 7.6673 7.7123 11.8176 11.8727 13.5793 13.6743 14.2582 14.3917 15.7109 15.7440 k = 0.4583 0.0722 0.6124 ( 2193 PWs) bands (ev): -0.9239 -0.8223 0.0588 0.1099 0.1940 0.6044 0.6897 0.6937 0.8058 0.8454 1.8221 1.9356 3.9092 4.0512 5.3263 5.4312 6.2606 6.4051 7.2576 7.3034 7.3813 7.3901 7.5112 7.5755 7.6099 7.6474 7.6793 7.7284 11.6506 11.7067 13.6984 13.8083 14.2521 14.3529 15.8214 15.8692 k = 0.4514 0.0842 0.6124 ( 2191 PWs) bands (ev): -0.9240 -0.8238 0.0579 0.1092 0.1973 0.6011 0.6904 0.6951 0.8030 0.8476 1.8122 1.9256 3.9015 4.0434 5.3278 5.4333 6.3081 6.4389 7.2598 7.3012 7.3842 7.3954 7.5096 7.5817 7.6188 7.6486 7.6968 7.7499 11.4806 11.5374 13.7894 13.9271 14.2788 14.3436 15.9356 15.9979 k = 0.4444 0.0962 0.6124 ( 2191 PWs) bands (ev): -0.9241 -0.8253 0.0569 0.1086 0.2008 0.5976 0.6908 0.6969 0.8002 0.8498 1.8022 1.9154 3.8933 4.0353 5.3281 5.4337 6.3583 6.4744 7.2618 7.2986 7.3868 7.4003 7.5083 7.5860 7.6281 7.6502 7.7222 7.7775 11.3103 11.3677 13.8395 14.0067 14.3425 14.3951 16.0510 16.1280 k = 0.4375 0.1083 0.6124 ( 2196 PWs) bands (ev): -0.9243 -0.8269 0.0559 0.1080 0.2044 0.5941 0.6910 0.6987 0.7975 0.8518 1.7924 1.9054 3.8849 4.0270 5.3273 5.4328 6.4090 6.5102 7.2638 7.2959 7.3890 7.4046 7.5075 7.5891 7.6354 7.6524 7.7568 7.8116 11.1418 11.1999 13.8548 14.0326 14.4489 14.5085 16.1650 16.2580 k = 0.4306 0.1203 0.6124 ( 2194 PWs) bands (ev): -0.9244 -0.8285 0.0549 0.1076 0.2080 0.5906 0.6912 0.7006 0.7950 0.8538 1.7831 1.8959 3.8766 4.0188 5.3257 5.4309 6.4582 6.5449 7.2656 7.2932 7.3909 7.4080 7.5071 7.5916 7.6398 7.6555 7.8004 7.8526 10.9775 11.0365 13.8513 14.0263 14.5904 14.6527 16.2743 16.3857 k = 0.4236 0.1323 0.6124 ( 2194 PWs) bands (ev): -0.9244 -0.8300 0.0539 0.1072 0.2114 0.5873 0.6914 0.7023 0.7926 0.8556 1.7744 1.8870 3.8687 4.0111 5.3234 5.4285 6.5041 6.5772 7.2673 7.2905 7.3924 7.4106 7.5072 7.5937 7.6423 7.6589 7.8513 7.8996 10.8196 10.8798 13.8398 14.0089 14.7498 14.8118 16.3744 16.5083 k = 0.4167 0.1443 0.6124 ( 2196 PWs) bands (ev): -0.9245 -0.8314 0.0530 0.1069 0.2146 0.5843 0.6915 0.7039 0.7904 0.8572 1.7666 1.8789 3.8614 4.0039 5.3209 5.4257 6.5454 6.6062 7.2687 7.2878 7.3935 7.4124 7.5075 7.5955 7.6437 7.6619 7.9073 7.9515 10.6708 10.7324 13.8258 13.9893 14.9183 14.9788 16.4579 16.6208 k = 0.4097 0.1564 0.6124 ( 2192 PWs) bands (ev): -0.9245 -0.8326 0.0523 0.1067 0.2176 0.5816 0.6917 0.7052 0.7886 0.8586 1.7598 1.8719 3.8549 3.9976 5.3183 5.4229 6.5809 6.6314 7.2701 7.2853 7.3944 7.4136 7.5080 7.5970 7.6446 7.6646 7.9655 8.0060 10.5340 10.5974 13.8120 13.9708 15.0918 15.1501 16.5126 16.7090 k = 0.4028 0.1684 0.6124 ( 2184 PWs) bands (ev): -0.9245 -0.8337 0.0517 0.1065 0.2202 0.5793 0.6919 0.7064 0.7870 0.8599 1.7541 1.8660 3.8494 3.9922 5.3158 5.4203 6.6102 6.6523 7.2713 7.2830 7.3950 7.4143 7.5085 7.5983 7.6453 7.6667 8.0222 8.0600 10.4128 10.4782 13.7998 13.9549 15.2681 15.3233 16.5197 16.7207 k = 0.3958 0.1804 0.6124 ( 2180 PWs) bands (ev): -0.9245 -0.8346 0.0511 0.1064 0.2223 0.5775 0.6921 0.7073 0.7858 0.8609 1.7495 1.8612 3.8450 3.9879 5.3137 5.4181 6.6328 6.6689 7.2723 7.2810 7.3955 7.4146 7.5091 7.5992 7.6458 7.6683 8.0733 8.1094 10.3114 10.3787 13.7898 13.9422 15.4450 15.4956 16.4645 16.6132 k = 0.3889 0.1925 0.6124 ( 2188 PWs) bands (ev): -0.9245 -0.8353 0.0506 0.1063 0.2237 0.5760 0.6921 0.7078 0.7849 0.8615 1.7462 1.8577 3.8418 3.9848 5.3121 5.4164 6.6487 6.6808 7.2732 7.2792 7.3957 7.4146 7.5094 7.5999 7.6461 7.6694 8.1143 8.1495 10.2342 10.3034 13.7825 13.9330 15.6190 15.6623 16.3556 16.4646 k = 0.3819 0.2045 0.6124 ( 2186 PWs) bands (ev): -0.9245 -0.8356 0.0504 0.1063 0.2246 0.5752 0.6922 0.7082 0.7843 0.8619 1.7442 1.8557 3.8398 3.9829 5.3111 5.4154 6.6581 6.6881 7.2741 7.2778 7.3959 7.4147 7.5096 7.6003 7.6462 7.6701 8.1409 8.1759 10.1857 10.2561 13.7780 13.9275 15.7796 15.8093 16.2234 16.3251 k = 0.3750 0.2165 0.6124 ( 2201 PWs) bands (ev): -0.9245 -0.8358 0.0502 0.1061 0.2247 0.5747 0.6921 0.7081 0.7840 0.8618 1.7435 1.8549 3.8391 3.9822 5.3108 5.4151 6.6611 6.6905 7.2745 7.2771 7.3958 7.4146 7.5096 7.6003 7.6462 7.6703 8.1501 8.1851 10.1692 10.2400 13.7765 13.9256 15.8688 15.8820 16.1419 16.2547 k = 0.3750 0.2165 0.6124 ( 2201 PWs) bands (ev): -0.9245 -0.8358 0.0502 0.1061 0.2247 0.5747 0.6921 0.7081 0.7840 0.8618 1.7435 1.8549 3.8391 3.9822 5.3108 5.4151 6.6611 6.6905 7.2745 7.2771 7.3958 7.4146 7.5096 7.6003 7.6462 7.6703 8.1501 8.1851 10.1692 10.2400 13.7765 13.9256 15.8688 15.8820 16.1419 16.2547 k = 0.3681 0.2125 0.6010 ( 2181 PWs) bands (ev): -0.9271 -0.8363 0.0495 0.1051 0.2186 0.5774 0.6925 0.7000 0.7876 0.8607 1.7422 1.8573 3.8312 3.9768 5.2761 5.3823 6.6579 6.6888 7.2811 7.2833 7.3991 7.4183 7.5142 7.6048 7.6452 7.6722 8.2166 8.2499 10.2437 10.3133 13.9213 14.0902 15.7449 15.7460 16.0234 16.1487 k = 0.3611 0.2085 0.5897 ( 2185 PWs) bands (ev): -0.9299 -0.8373 0.0487 0.1032 0.2130 0.5795 0.6917 0.6927 0.7908 0.8593 1.7359 1.8546 3.8255 3.9718 5.2529 5.3596 6.6557 6.6881 7.2872 7.2887 7.4026 7.4220 7.5187 7.6088 7.6452 7.6746 8.2850 8.3169 10.3158 10.3839 14.0541 14.2458 15.6122 15.6229 15.9190 16.0595 k = 0.3542 0.2045 0.5784 ( 2187 PWs) bands (ev): -0.9329 -0.8389 0.0478 0.1008 0.2081 0.5810 0.6836 0.6929 0.7937 0.8578 1.7242 1.8466 3.8230 3.9683 5.2407 5.3467 6.6545 6.6883 7.2929 7.2932 7.4066 7.4258 7.5232 7.6120 7.6470 7.6777 8.3554 8.3861 10.3859 10.4524 14.1675 14.3832 15.4808 15.5020 15.8357 15.9919 k = 0.3472 0.2005 0.5670 ( 2187 PWs) bands (ev): -0.9361 -0.8412 0.0471 0.0978 0.2040 0.5822 0.6757 0.6933 0.7964 0.8564 1.7066 1.8327 3.8249 3.9677 5.2388 5.3429 6.6543 6.6895 7.2970 7.2982 7.4107 7.4297 7.5279 7.6139 7.6512 7.6817 8.4276 8.4573 10.4544 10.5192 14.2534 14.4897 15.3517 15.3815 15.7821 15.9488 k = 0.3403 0.1965 0.5557 ( 2185 PWs) bands (ev): -0.9395 -0.8440 0.0463 0.0944 0.2004 0.5828 0.6681 0.6936 0.7989 0.8548 1.6829 1.8129 3.8321 3.9711 5.2464 5.3477 6.6551 6.6917 7.3001 7.3032 7.4151 7.4337 7.5327 7.6143 7.6579 7.6866 8.5014 8.5304 10.5218 10.5846 14.3056 14.5524 15.2245 15.2608 15.7641 15.9260 k = 0.3333 0.1925 0.5443 ( 2185 PWs) bands (ev): -0.9433 -0.8475 0.0456 0.0906 0.1972 0.5827 0.6608 0.6940 0.8011 0.8532 1.6532 1.7871 3.8455 3.9797 5.2626 5.3604 6.6568 6.6948 7.3025 7.3077 7.4194 7.4376 7.5378 7.6137 7.6667 7.6925 8.5768 8.6051 10.5882 10.6490 14.3221 14.5655 15.0991 15.1400 15.7743 15.9075 k = 0.3264 0.1884 0.5330 ( 2185 PWs) bands (ev): -0.9474 -0.8518 0.0448 0.0865 0.1943 0.5820 0.6539 0.6944 0.8030 0.8515 1.6177 1.7554 3.8655 3.9943 5.2863 5.3802 6.6594 6.6989 7.3042 7.3118 7.4235 7.4416 7.5431 7.6127 7.6772 7.6997 8.6535 8.6814 10.6542 10.7128 14.3063 14.5343 14.9754 15.0191 15.7869 15.8719 k = 0.3194 0.1844 0.5217 ( 2189 PWs) bands (ev): -0.9520 -0.8569 0.0441 0.0821 0.1915 0.5802 0.6473 0.6948 0.8046 0.8497 1.5767 1.7183 3.8927 4.0155 5.3168 5.4064 6.6629 6.7038 7.3052 7.3154 7.4273 7.4455 7.5488 7.6114 7.6893 7.7082 8.7315 8.7590 10.7199 10.7762 14.2646 14.4712 14.8533 14.8986 15.7733 15.8096 k = 0.3125 0.1804 0.5103 ( 2185 PWs) bands (ev): -0.9570 -0.8627 0.0434 0.0778 0.1887 0.5776 0.6414 0.6952 0.8060 0.8479 1.5311 1.6763 3.9269 4.0436 5.3534 5.4385 6.6674 6.7096 7.3058 7.3187 7.4307 7.4493 7.5548 7.6103 7.7027 7.7181 8.8106 8.8378 10.7856 10.8395 14.2042 14.3878 14.7332 14.7792 15.7259 15.7265 k = 0.3056 0.1764 0.4990 ( 2189 PWs) bands (ev): -0.9625 -0.8696 0.0426 0.0732 0.1858 0.5738 0.6360 0.6955 0.8070 0.8459 1.4815 1.6301 3.9682 4.0787 5.3952 5.4759 6.6726 6.7163 7.3058 7.3214 7.4335 7.4530 7.5611 7.6094 7.7173 7.7296 8.8906 8.9176 10.8515 10.9028 14.1311 14.2922 14.6154 14.6612 15.6312 15.6544 k = 0.2986 0.1724 0.4876 ( 2189 PWs) bands (ev): -0.9687 -0.8773 0.0419 0.0687 0.1827 0.5687 0.6313 0.6958 0.8077 0.8438 1.4288 1.5805 4.0164 4.1207 5.4417 5.5179 6.6787 6.7239 7.3055 7.3238 7.4358 7.4566 7.5678 7.6090 7.7333 7.7426 8.9713 8.9982 10.9178 10.9664 14.0498 14.1896 14.5001 14.5451 15.5300 15.5695 k = 0.2917 0.1684 0.4763 ( 2179 PWs) bands (ev): -0.9755 -0.8860 0.0412 0.0643 0.1793 0.5625 0.6271 0.6961 0.8082 0.8419 1.3739 1.5284 4.0711 4.1694 5.4922 5.5642 6.6857 6.7324 7.3047 7.3257 7.4373 7.4600 7.5749 7.6091 7.7506 7.7576 9.0525 9.0795 10.9847 11.0303 13.9634 14.0833 14.3879 14.4315 15.4263 15.4780 k = 0.2847 0.1644 0.4649 ( 2181 PWs) bands (ev): -0.9832 -0.8959 0.0404 0.0598 0.1755 0.5549 0.6233 0.6962 0.8083 0.8396 1.3176 1.4745 4.1320 4.2244 5.5464 5.6141 6.6933 6.7415 7.3036 7.3271 7.4382 7.4630 7.5823 7.6099 7.7692 7.7743 9.1340 9.1611 11.0522 11.0946 13.8743 13.9753 14.2789 14.3205 15.3223 15.3837 k = 0.2778 0.1604 0.4536 ( 2183 PWs) bands (ev): -0.9916 -0.9070 0.0396 0.0553 0.1712 0.5458 0.6197 0.6962 0.8081 0.8372 1.2610 1.4197 4.1987 4.2854 5.6036 5.6674 6.7017 6.7514 7.3021 7.3281 7.4384 7.4656 7.5900 7.6115 7.7893 7.7929 9.2156 9.2429 11.1204 11.1594 13.7840 13.8668 14.1735 14.2126 15.2191 15.2888 k = 0.2708 0.1564 0.4423 ( 2183 PWs) bands (ev): -1.0010 -0.9192 0.0388 0.0510 0.1664 0.5353 0.6162 0.6961 0.8076 0.8346 1.2051 1.3648 4.2709 4.3520 5.6635 5.7235 6.7108 6.7620 7.3003 7.3288 7.4380 7.4678 7.5979 7.6140 7.8110 7.8137 9.2969 9.3245 11.1893 11.2245 13.6938 13.7588 14.0721 14.1083 15.1176 15.1948 k = 0.2639 0.1524 0.4309 ( 2191 PWs) bands (ev): -1.0115 -0.9329 0.0378 0.0466 0.1611 0.5230 0.6126 0.6956 0.8068 0.8318 1.1506 1.3105 4.3480 4.4238 5.7256 5.7819 6.7204 6.7733 7.2981 7.3290 7.4371 7.4694 7.6060 7.6173 7.8345 7.8368 9.3777 9.4056 11.2588 11.2900 13.6046 13.6519 13.9751 14.0077 15.0184 15.1024 k = 0.2569 0.1483 0.4196 ( 2189 PWs) bands (ev): -1.0230 -0.9478 0.0369 0.0425 0.1553 0.5091 0.6089 0.6949 0.8058 0.8288 1.0987 1.2575 4.4298 4.5005 5.7896 5.8425 6.7307 6.7852 7.2959 7.3289 7.4357 7.4704 7.6143 7.6216 7.8602 7.8624 9.4577 9.4860 11.3290 11.3556 13.5171 13.5467 13.8826 13.9113 14.9218 15.0123 k = 0.2500 0.1443 0.4082 ( 2181 PWs) bands (ev): -1.0356 -0.9641 0.0360 0.0385 0.1490 0.4933 0.6049 0.6939 0.8046 0.8257 1.0502 1.2066 4.5160 4.5817 5.8549 5.9046 6.7417 6.7979 7.2933 7.3286 7.4338 7.4709 7.6228 7.6269 7.8882 7.8908 9.5364 9.5653 11.3996 11.4210 13.4319 13.4436 13.7950 13.8196 14.8281 14.9249 k = 0.2431 0.1403 0.3969 ( 2185 PWs) bands (ev): -1.0496 -0.9820 0.0345 0.0349 0.1421 0.4751 0.6006 0.6923 0.8030 0.8222 1.0055 1.1580 4.6062 4.6671 5.9211 5.9680 6.7531 6.8110 7.2906 7.3279 7.4314 7.4708 7.6313 7.6329 7.9186 7.9219 9.6136 9.6430 11.4703 11.4858 13.3430 13.3497 13.7128 13.7329 14.7376 14.8406 k = 0.2361 0.1363 0.3856 ( 2187 PWs) bands (ev): -1.0648 -1.0013 0.0306 0.0337 0.1347 0.4545 0.5959 0.6901 0.8013 0.8185 0.9656 1.1126 4.7000 4.7564 5.9879 6.0321 6.7650 6.8247 7.2877 7.3270 7.4288 7.4702 7.6397 7.6399 7.9519 7.9560 9.6888 9.7188 11.5408 11.5496 13.2454 13.2711 13.6361 13.6516 14.6506 14.7596 k = 0.2292 0.1323 0.3742 ( 2187 PWs) bands (ev): -1.0815 -1.0222 0.0269 0.0325 0.1268 0.4316 0.5909 0.6871 0.7993 0.8145 0.9306 1.0706 4.7973 4.8493 6.0548 6.0966 6.7774 6.8389 7.2846 7.3260 7.4258 7.4691 7.6472 7.6486 7.9884 7.9934 9.7615 9.7921 11.6105 11.6115 13.1513 13.1967 13.5655 13.5763 14.5673 14.6823 k = 0.2222 0.1283 0.3629 ( 2183 PWs) bands (ev): -1.0996 -1.0446 0.0232 0.0313 0.1186 0.4065 0.5858 0.6833 0.7972 0.8103 0.9007 1.0325 4.8977 4.9455 6.1214 6.1612 6.7902 6.8535 7.2815 7.3248 7.4227 7.4677 7.6553 7.6574 8.0283 8.0343 9.8314 9.8626 11.6707 11.6787 13.0616 13.1275 13.5011 13.5074 14.4878 14.6088 k = 0.2153 0.1243 0.3515 ( 2179 PWs) bands (ev): -1.1192 -1.0686 0.0196 0.0300 0.1101 0.3795 0.5805 0.6783 0.7948 0.8059 0.8758 0.9986 5.0009 5.0447 6.1872 6.2252 6.8033 6.8686 7.2784 7.3236 7.4192 7.4659 7.6640 7.6664 8.0719 8.0789 9.8978 9.9297 11.7259 11.7442 12.9772 13.0644 13.4435 13.4453 14.4125 14.5394 k = 0.2083 0.1203 0.3402 ( 2179 PWs) bands (ev): -1.1402 -1.0939 0.0161 0.0286 0.1013 0.3512 0.5751 0.6720 0.7922 0.8014 0.8553 0.9688 5.1067 5.1465 6.2519 6.2885 6.8167 6.8839 7.2751 7.3223 7.4155 7.4639 7.6733 7.6756 8.1194 8.1274 9.9604 9.9930 11.7755 11.8053 12.8995 13.0088 13.3906 13.3928 14.3415 14.4744 k = 0.2014 0.1163 0.3289 ( 2169 PWs) bands (ev): -1.1627 -1.1207 0.0128 0.0273 0.0925 0.3222 0.5697 0.6644 0.7895 0.7971 0.8390 0.9435 5.2147 5.2509 6.3150 6.3506 6.8305 6.8997 7.2720 7.3210 7.4118 7.4617 7.6831 7.6853 8.1712 8.1798 10.0187 10.0519 11.8176 11.8600 12.8305 12.9622 13.3437 13.3494 14.2751 14.4140 k = 0.1944 0.1123 0.3175 ( 2169 PWs) bands (ev): -1.1866 -1.1488 0.0094 0.0257 0.0835 0.2930 0.5643 0.6553 0.7866 0.7928 0.8259 0.9221 5.3246 5.3573 6.3762 6.4110 6.8444 6.9156 7.2688 7.3198 7.4079 7.4594 7.6937 7.6954 8.2272 8.2363 10.0722 10.1059 11.8502 11.9050 12.7729 12.9263 13.3048 13.3135 14.2136 14.3584 k = 0.1875 0.1083 0.3062 ( 2175 PWs) bands (ev): -1.2117 -1.1780 0.0060 0.0241 0.0747 0.2641 0.5590 0.6450 0.7836 0.7889 0.8156 0.9043 5.4361 5.4654 6.4351 6.4696 6.8583 6.9315 7.2658 7.3187 7.4039 7.4569 7.7051 7.7062 8.2876 8.2969 10.1205 10.1548 11.8712 11.9368 12.7302 12.9024 13.2742 13.2853 14.1575 14.3080 k = 0.1806 0.1042 0.2948 ( 2179 PWs) bands (ev): -1.2381 -1.2082 0.0028 0.0224 0.0659 0.2362 0.5538 0.6338 0.7806 0.7855 0.8076 0.8895 5.5488 5.5749 6.4914 6.5261 6.8724 6.9475 7.2630 7.3177 7.3998 7.4545 7.7174 7.7179 8.3524 8.3616 10.1633 10.1980 11.8794 11.9515 12.7055 12.8914 13.2521 13.2648 14.1069 14.2630 k = 0.1736 0.1002 0.2835 ( 2179 PWs) bands (ev): -1.2656 -1.2392 -0.0003 0.0207 0.0575 0.2096 0.5488 0.6220 0.7778 0.7828 0.8013 0.8774 5.6622 5.6853 6.5449 6.5801 6.8866 6.9636 7.2604 7.3171 7.3959 7.4521 7.7309 7.7310 8.4216 8.4304 10.2005 10.2355 11.8741 11.9470 12.7003 12.8929 13.2384 13.2519 14.0624 14.2237 k = 0.1667 0.0962 0.2722 ( 2171 PWs) bands (ev): -1.2939 -1.2709 -0.0033 0.0190 0.0496 0.1846 0.5440 0.6100 0.7754 0.7808 0.7963 0.8673 5.7759 5.7963 6.5955 6.6316 6.9009 6.9797 7.2584 7.3168 7.3920 7.4498 7.7454 7.7462 8.4951 8.5031 10.2319 10.2671 11.8562 11.9241 12.7133 12.9055 13.2330 13.2464 14.0245 14.1903 k = 0.1597 0.0922 0.2608 ( 2175 PWs) bands (ev): -1.3230 -1.3031 -0.0063 0.0171 0.0419 0.1611 0.5393 0.5980 0.7732 0.7791 0.7922 0.8587 5.8892 5.9071 6.6428 6.6803 6.9151 6.9954 7.2567 7.3168 7.3883 7.4476 7.7618 7.7633 8.5724 8.5793 10.2575 10.2929 11.8270 11.8860 12.7407 12.9268 13.2355 13.2480 13.9935 14.1631 k = 0.1528 0.0882 0.2495 ( 2175 PWs) bands (ev): -1.3526 -1.3355 -0.0092 0.0152 0.0348 0.1394 0.5348 0.5865 0.7714 0.7780 0.7888 0.8514 6.0015 6.0171 6.6870 6.7262 6.9293 7.0109 7.2558 7.3173 7.3848 7.4456 7.7807 7.7828 8.6534 8.6588 10.2775 10.3129 11.7885 11.8364 12.7779 12.9538 13.2452 13.2561 13.9699 14.1420 k = 0.1458 0.0842 0.2381 ( 2175 PWs) bands (ev): -1.3825 -1.3680 -0.0119 0.0132 0.0282 0.1195 0.5305 0.5755 0.7700 0.7772 0.7859 0.8449 6.1119 6.1255 6.7279 6.7691 6.9434 7.0259 7.2556 7.3184 7.3816 7.4437 7.8028 7.8055 8.7376 8.7412 10.2923 10.3275 11.7426 11.7791 12.8205 12.9840 13.2613 13.2701 13.9539 14.1271 k = 0.1389 0.0802 0.2268 ( 2175 PWs) bands (ev): -1.4126 -1.4003 -0.0145 0.0112 0.0220 0.1014 0.5263 0.5651 0.7690 0.7767 0.7834 0.8392 6.2196 6.2315 6.7655 6.8091 6.9575 7.0404 7.2565 7.3200 7.3788 7.4420 7.8287 7.8320 8.8244 8.8260 10.3021 10.3371 11.6908 11.7164 12.8653 13.0150 13.2826 13.2892 13.9455 14.1179 k = 0.1319 0.0762 0.2155 ( 2175 PWs) bands (ev): -1.4425 -1.4322 -0.0170 0.0092 0.0164 0.0850 0.5224 0.5555 0.7683 0.7765 0.7812 0.8341 6.3234 6.3340 6.7998 6.8461 6.9716 7.0541 7.2586 7.3224 7.3764 7.4405 7.8594 7.8632 8.9125 8.9133 10.3076 10.3423 11.6346 11.6502 12.9101 13.0454 13.3078 13.3124 13.9441 14.1137 k = 0.1250 0.0722 0.2041 ( 2183 PWs) bands (ev): -1.4722 -1.4636 -0.0194 0.0071 0.0112 0.0700 0.5186 0.5465 0.7679 0.7765 0.7792 0.8292 6.4220 6.4318 6.8308 6.8799 6.9856 7.0669 7.2621 7.3254 7.3744 7.4391 7.8957 7.8999 9.0001 9.0035 10.3092 10.3437 11.5747 11.5816 12.9535 13.0742 13.3356 13.3389 13.9487 14.1133 k = 0.1181 0.0682 0.1928 ( 2175 PWs) bands (ev): -1.5013 -1.4942 -0.0215 0.0051 0.0066 0.0568 0.5151 0.5384 0.7678 0.7767 0.7777 0.8249 6.5145 6.5238 6.8589 6.9106 6.9998 7.0789 7.2674 7.3294 7.3732 7.4381 7.9389 7.9433 9.0882 9.0943 10.3077 10.3418 11.5113 11.5118 12.9947 13.1013 13.3648 13.3676 13.9575 14.1149 k = 0.1111 0.0642 0.1814 ( 2165 PWs) bands (ev): -1.5297 -1.5240 -0.0232 0.0024 0.0032 0.0450 0.5119 0.5311 0.7680 0.7764 0.7770 0.8210 6.5995 6.6086 6.8838 6.9379 7.0142 7.0900 7.2745 7.3342 7.3727 7.4372 7.9898 7.9942 9.1758 9.1848 10.3038 10.3375 11.4397 11.4464 13.0336 13.1268 13.3942 13.3974 13.9681 14.1165 k = 0.1042 0.0601 0.1701 ( 2159 PWs) bands (ev): -1.5573 -1.5527 -0.0249 -0.0014 0.0011 0.0346 0.5088 0.5245 0.7682 0.7754 0.7773 0.8173 6.6761 6.6851 6.9059 6.9618 7.0289 7.1001 7.2834 7.3397 7.3730 7.4366 8.0493 8.0534 9.2621 9.2740 10.2982 10.3315 11.3670 11.3786 13.0703 13.1511 13.4232 13.4273 13.9778 14.1155 k = 0.0972 0.0561 0.1588 ( 2157 PWs) bands (ev): -1.5838 -1.5802 -0.0264 -0.0048 -0.0009 0.0253 0.5058 0.5185 0.7685 0.7745 0.7777 0.8137 6.7437 6.7525 6.9251 6.9821 7.0439 7.1093 7.2939 7.3460 7.3739 7.4360 8.1179 8.1216 9.3461 9.3608 10.2916 10.3245 11.2933 11.3087 13.1053 13.1750 13.4511 13.4566 13.9839 14.1095 k = 0.0903 0.0521 0.1474 ( 2157 PWs) bands (ev): -1.6091 -1.6063 -0.0277 -0.0080 -0.0030 0.0171 0.5030 0.5131 0.7690 0.7738 0.7781 0.8103 6.8020 6.8103 6.9419 6.9990 7.0592 7.1178 7.3058 7.3530 7.3755 7.4354 8.1960 8.1989 9.4265 9.4441 10.2850 10.3174 11.2185 11.2367 13.1392 13.1990 13.4773 13.4846 13.9841 14.0965 k = 0.0833 0.0481 0.1361 ( 2157 PWs) bands (ev): -1.6331 -1.6309 -0.0287 -0.0109 -0.0051 0.0099 0.5004 0.5083 0.7694 0.7734 0.7785 0.8070 6.8514 6.8586 6.9564 7.0124 7.0749 7.1257 7.3187 7.3604 7.3778 7.4350 8.2830 8.2850 9.5024 9.5224 10.2792 10.3108 11.1426 11.1625 13.1726 13.2237 13.5017 13.5107 13.9769 14.0752 k = 0.0764 0.0441 0.1247 ( 2157 PWs) bands (ev): -1.6556 -1.6540 -0.0295 -0.0135 -0.0071 0.0036 0.4980 0.5040 0.7699 0.7733 0.7789 0.8040 6.8927 6.8979 6.9689 7.0227 7.0905 7.1330 7.3319 7.3682 7.3807 7.4346 8.3783 8.3793 9.5723 9.5942 10.2751 10.3058 11.0656 11.0862 13.2057 13.2493 13.5242 13.5348 13.9618 14.0456 k = 0.0694 0.0401 0.1134 ( 2157 PWs) bands (ev): -1.6765 -1.6753 -0.0301 -0.0158 -0.0091 -0.0019 0.4958 0.5003 0.7703 0.7734 0.7792 0.8010 6.9266 6.9293 6.9797 7.0303 7.1059 7.1400 7.3451 7.3761 7.3842 7.4342 8.4808 8.4808 9.6350 9.6580 10.2738 10.3029 10.9875 11.0079 13.2387 13.2757 13.5450 13.5570 13.9396 14.0090 k = 0.0625 0.0361 0.1021 ( 2157 PWs) bands (ev): -1.6958 -1.6949 -0.0305 -0.0179 -0.0112 -0.0065 0.4938 0.4971 0.7707 0.7737 0.7795 0.7983 6.9541 6.9542 6.9890 7.0356 7.1204 7.1465 7.3576 7.3838 7.3881 7.4337 8.5881 8.5890 9.6891 9.7122 10.2761 10.3031 10.9084 10.9278 13.2712 13.3023 13.5647 13.5776 13.9121 13.9675 k = 0.0556 0.0321 0.0907 ( 2157 PWs) bands (ev): -1.7132 -1.7126 -0.0306 -0.0197 -0.0132 -0.0105 0.4920 0.4942 0.7712 0.7743 0.7797 0.7956 6.9735 6.9762 6.9972 7.0391 7.1338 7.1527 7.3692 7.3912 7.3922 7.4331 8.7000 8.7016 9.7332 9.7552 10.2825 10.3066 10.8286 10.8463 13.3022 13.3278 13.5842 13.5972 13.8817 13.9242 k = 0.0486 0.0281 0.0794 ( 2159 PWs) bands (ev): -1.7288 -1.7284 -0.0306 -0.0213 -0.0152 -0.0138 0.4904 0.4919 0.7717 0.7749 0.7799 0.7930 6.9886 6.9935 7.0043 7.0412 7.1456 7.1586 7.3798 7.3965 7.3980 7.4323 8.8149 8.8170 9.7665 9.7860 10.2931 10.3136 10.7488 10.7642 13.3304 13.3505 13.6047 13.6168 13.8509 13.8818 k = 0.0417 0.0241 0.0680 ( 2159 PWs) bands (ev): -1.7424 -1.7422 -0.0303 -0.0227 -0.0176 -0.0162 0.4889 0.4899 0.7723 0.7755 0.7800 0.7907 7.0005 7.0069 7.0105 7.0421 7.1558 7.1640 7.3892 7.4008 7.4042 7.4314 8.9312 8.9335 9.7881 9.8041 10.3071 10.3236 10.6701 10.6828 13.3539 13.3685 13.6273 13.6374 13.8222 13.8433 k = 0.0347 0.0200 0.0567 ( 2159 PWs) bands (ev): -1.7541 -1.7539 -0.0299 -0.0238 -0.0198 -0.0181 0.4877 0.4882 0.7731 0.7762 0.7800 0.7884 7.0097 7.0162 7.0169 7.0421 7.1643 7.1690 7.3972 7.4051 7.4095 7.4303 9.0471 9.0495 9.7976 9.8096 10.3230 10.3355 10.5944 10.6042 13.3713 13.3807 13.6522 13.6597 13.7972 13.8105 k = 0.0278 0.0160 0.0454 ( 2155 PWs) bands (ev): -1.7637 -1.7636 -0.0293 -0.0247 -0.0217 -0.0198 0.4867 0.4870 0.7740 0.7769 0.7801 0.7863 7.0168 7.0213 7.0242 7.0414 7.1710 7.1734 7.4039 7.4093 7.4139 7.4289 9.1606 9.1626 9.7943 9.8022 10.3391 10.3480 10.5244 10.5311 13.3820 13.3871 13.6785 13.6832 13.7771 13.7847 k = 0.0208 0.0120 0.0340 ( 2147 PWs) bands (ev): -1.7712 -1.7711 -0.0285 -0.0252 -0.0231 -0.0213 0.4859 0.4861 0.7752 0.7777 0.7801 0.7844 7.0223 7.0258 7.0292 7.0401 7.1761 7.1771 7.4093 7.4133 7.4173 7.4273 9.2689 9.2703 9.7778 9.7821 10.3536 10.3595 10.4635 10.4677 13.3869 13.3891 13.7037 13.7062 13.7620 13.7658 k = 0.0139 0.0080 0.0227 ( 2131 PWs) bands (ev): -1.7766 -1.7765 -0.0275 -0.0254 -0.0241 -0.0226 0.4855 0.4855 0.7766 0.7784 0.7801 0.7827 7.0268 7.0295 7.0323 7.0384 7.1797 7.1800 7.4137 7.4166 7.4196 7.4254 9.3672 9.3679 9.7487 9.7504 10.3651 10.3686 10.4161 10.4182 13.3880 13.3886 13.7249 13.7259 13.7517 13.7534 k = 0.0069 0.0040 0.0113 ( 2123 PWs) bands (ev): -1.7798 -1.7798 -0.0264 -0.0254 -0.0247 -0.0240 0.4852 0.4852 0.7780 0.7790 0.7798 0.7811 7.0304 7.0322 7.0337 7.0362 7.1818 7.1818 7.4174 7.4191 7.4206 7.4231 9.4457 9.4458 9.7134 9.7137 10.3726 10.3742 10.3859 10.3867 13.3876 13.3876 13.7390 13.7393 13.7458 13.7463 k = 0.0000 0.0000 0.0000 ( 2133 PWs) bands (ev): -1.7809 -1.7809 -0.0254 -0.0254 -0.0254 -0.0254 0.4850 0.4850 0.7794 0.7794 0.7794 0.7794 7.0335 7.0335 7.0335 7.0335 7.1824 7.1824 7.4204 7.4204 7.4204 7.4204 9.4797 9.4797 9.6938 9.6938 10.3757 10.3757 10.3757 10.3757 13.3872 13.3872 13.7439 13.7439 13.7439 13.7439 k = 0.0000 0.0000 0.0000 ( 2133 PWs) bands (ev): -1.7809 -1.7809 -0.0254 -0.0254 -0.0254 -0.0254 0.4850 0.4850 0.7794 0.7794 0.7794 0.7794 7.0335 7.0335 7.0335 7.0335 7.1824 7.1824 7.4204 7.4204 7.4204 7.4204 9.4797 9.4797 9.6938 9.6938 10.3757 10.3757 10.3757 10.3757 13.3872 13.3872 13.7439 13.7439 13.7439 13.7439 k = 0.0114 0.0066 0.0046 ( 2127 PWs) bands (ev): -1.7798 -1.7798 -0.0265 -0.0251 -0.0251 -0.0240 0.4852 0.4852 0.7780 0.7794 0.7794 0.7811 7.0303 7.0329 7.0329 7.0363 7.1818 7.1818 7.4173 7.4198 7.4198 7.4233 9.4455 9.4455 9.7137 9.7137 10.3738 10.3756 10.3850 10.3850 13.3876 13.3876 13.7399 13.7399 13.7449 13.7455 k = 0.0227 0.0131 0.0093 ( 2142 PWs) bands (ev): -1.7765 -1.7765 -0.0277 -0.0249 -0.0249 -0.0227 0.4854 0.4854 0.7764 0.7791 0.7791 0.7828 7.0267 7.0306 7.0306 7.0387 7.1798 7.1798 7.4137 7.4179 7.4179 7.4256 9.3663 9.3663 9.7509 9.7509 10.3699 10.3736 10.4119 10.4119 13.3889 13.3889 13.7284 13.7284 13.7482 13.7494 k = 0.0341 0.0197 0.0139 ( 2148 PWs) bands (ev): -1.7711 -1.7711 -0.0287 -0.0241 -0.0241 -0.0212 0.4860 0.4860 0.7751 0.7788 0.7788 0.7846 7.0227 7.0269 7.0269 7.0406 7.1766 7.1766 7.4099 7.4148 7.4148 7.4276 9.2660 9.2660 9.7845 9.7846 10.3642 10.3696 10.4537 10.4537 13.3907 13.3907 13.7112 13.7112 13.7538 13.7554 k = 0.0455 0.0262 0.0186 ( 2157 PWs) bands (ev): -1.7636 -1.7636 -0.0296 -0.0230 -0.0230 -0.0197 0.4868 0.4868 0.7740 0.7784 0.7784 0.7866 7.0183 7.0212 7.0212 7.0421 7.1723 7.1723 7.4057 7.4105 7.4105 7.4293 9.1542 9.1542 9.8094 9.8094 10.3567 10.3639 10.5063 10.5063 13.3929 13.3929 13.6907 13.6907 13.7611 13.7633 k = 0.0568 0.0328 0.0232 ( 2157 PWs) bands (ev): -1.7539 -1.7539 -0.0304 -0.0215 -0.0215 -0.0181 0.4880 0.4880 0.7731 0.7780 0.7780 0.7888 7.0132 7.0132 7.0136 7.0432 7.1669 7.1669 7.4014 7.4051 7.4051 7.4307 9.0353 9.0353 9.8260 9.8260 10.3476 10.3564 10.5652 10.5652 13.3949 13.3949 13.6693 13.6693 13.7698 13.7725 k = 0.0682 0.0394 0.0278 ( 2157 PWs) bands (ev): -1.7422 -1.7422 -0.0310 -0.0196 -0.0196 -0.0164 0.4894 0.4894 0.7725 0.7775 0.7775 0.7911 7.0021 7.0021 7.0085 7.0437 7.1606 7.1606 7.3969 7.3986 7.3986 7.4319 8.9122 8.9122 9.8357 9.8357 10.3369 10.3474 10.6265 10.6265 13.3967 13.3967 13.6492 13.6492 13.7792 13.7824 k = 0.0795 0.0459 0.0325 ( 2169 PWs) bands (ev): -1.7284 -1.7284 -0.0316 -0.0174 -0.0174 -0.0148 0.4910 0.4910 0.7720 0.7769 0.7769 0.7934 6.9869 6.9869 7.0028 7.0436 7.1535 7.1535 7.3911 7.3911 7.3923 7.4328 8.7871 8.7871 9.8404 9.8404 10.3248 10.3369 10.6871 10.6871 13.3983 13.3983 13.6321 13.6321 13.7886 13.7922 k = 0.0909 0.0525 0.0371 ( 2163 PWs) bands (ev): -1.7127 -1.7127 -0.0319 -0.0146 -0.0146 -0.0128 0.4931 0.4931 0.7717 0.7764 0.7764 0.7960 6.9666 6.9666 6.9968 7.0429 7.1460 7.1460 7.3829 7.3829 7.3877 7.4335 8.6621 8.6621 9.8414 9.8414 10.3116 10.3251 10.7446 10.7446 13.4002 13.4002 13.6184 13.6184 13.7972 13.8012 k = 0.1023 0.0590 0.0418 ( 2157 PWs) bands (ev): -1.6951 -1.6951 -0.0321 -0.0113 -0.0113 -0.0110 0.4955 0.4955 0.7718 0.7759 0.7759 0.7987 6.9398 6.9398 6.9903 7.0415 7.1381 7.1381 7.3740 7.3740 7.3833 7.4342 8.5391 8.5391 9.8395 9.8395 10.2973 10.3123 10.7974 10.7974 13.4032 13.4032 13.6080 13.6080 13.8040 13.8084 k = 0.1136 0.0656 0.0464 ( 2157 PWs) bands (ev): -1.6757 -1.6757 -0.0322 -0.0091 -0.0075 -0.0075 0.4982 0.4982 0.7720 0.7753 0.7753 0.8014 6.9049 6.9049 6.9833 7.0393 7.1301 7.1301 7.3645 7.3645 7.3790 7.4347 8.4201 8.4201 9.8357 9.8357 10.2823 10.2986 10.8443 10.8443 13.4083 13.4083 13.6000 13.6000 13.8082 13.8129 k = 0.1250 0.0722 0.0510 ( 2163 PWs) bands (ev): -1.6546 -1.6546 -0.0322 -0.0072 -0.0033 -0.0033 0.5011 0.5011 0.7723 0.7747 0.7747 0.8041 6.8604 6.8604 6.9758 7.0361 7.1219 7.1219 7.3547 7.3547 7.3750 7.4350 8.3071 8.3071 9.8303 9.8303 10.2666 10.2842 10.8847 10.8847 13.4163 13.4163 13.5934 13.5934 13.8089 13.8139 k = 0.1364 0.0787 0.0557 ( 2163 PWs) bands (ev): -1.6319 -1.6319 -0.0320 -0.0054 0.0018 0.0018 0.5045 0.5045 0.7729 0.7742 0.7742 0.8069 6.8051 6.8051 6.9677 7.0321 7.1134 7.1134 7.3450 7.3450 7.3714 7.4354 8.2019 8.2019 9.8238 9.8238 10.2504 10.2692 10.9180 10.9180 13.4273 13.4273 13.5875 13.5875 13.8051 13.8105 k = 0.1477 0.0853 0.0603 ( 2163 PWs) bands (ev): -1.6076 -1.6076 -0.0318 -0.0035 0.0075 0.0075 0.5082 0.5082 0.7737 0.7738 0.7738 0.8098 6.7377 6.7377 6.9592 7.0270 7.1044 7.1044 7.3356 7.3356 7.3684 7.4359 8.1063 8.1063 9.8166 9.8166 10.2340 10.2538 10.9444 10.9444 13.4405 13.4405 13.5823 13.5823 13.7964 13.8021 k = 0.1591 0.0919 0.0649 ( 2169 PWs) bands (ev): -1.5821 -1.5821 -0.0315 -0.0017 0.0140 0.0140 0.5123 0.5123 0.7735 0.7735 0.7746 0.8126 6.6576 6.6576 6.9501 7.0209 7.0947 7.0947 7.3266 7.3266 7.3658 7.4363 8.0212 8.0212 9.8088 9.8088 10.2175 10.2383 10.9639 10.9639 13.4531 13.4531 13.5793 13.5793 13.7823 13.7883 k = 0.1705 0.0984 0.0696 ( 2169 PWs) bands (ev): -1.5553 -1.5553 -0.0310 0.0000 0.0214 0.0214 0.5168 0.5168 0.7733 0.7733 0.7759 0.8155 6.5648 6.5648 6.9405 7.0137 7.0842 7.0842 7.3186 7.3186 7.3640 7.4370 7.9473 7.9473 9.8007 9.8007 10.2010 10.2227 10.9770 10.9770 13.4605 13.4605 13.5821 13.5821 13.7625 13.7689 k = 0.1818 0.1050 0.0742 ( 2169 PWs) bands (ev): -1.5274 -1.5274 -0.0304 0.0018 0.0297 0.0297 0.5218 0.5218 0.7734 0.7734 0.7773 0.8185 6.4600 6.4600 6.9304 7.0054 7.0727 7.0727 7.3116 7.3116 7.3629 7.4377 7.8841 7.8841 9.7925 9.7925 10.1848 10.2072 10.9842 10.9842 13.4578 13.4578 13.5941 13.5941 13.7371 13.7439 k = 0.1932 0.1115 0.0789 ( 2163 PWs) bands (ev): -1.4987 -1.4987 -0.0297 0.0035 0.0391 0.0391 0.5272 0.5272 0.7739 0.7739 0.7790 0.8215 6.3442 6.3442 6.9199 6.9962 7.0601 7.0601 7.3057 7.3057 7.3625 7.4387 7.8312 7.8312 9.7842 9.7842 10.1688 10.1919 10.9860 10.9860 13.4441 13.4441 13.6150 13.6150 13.7064 13.7136 k = 0.2045 0.1181 0.0835 ( 2166 PWs) bands (ev): -1.4692 -1.4692 -0.0289 0.0051 0.0495 0.0495 0.5330 0.5330 0.7747 0.7747 0.7809 0.8244 6.2193 6.2193 6.9090 6.9859 7.0464 7.0464 7.3009 7.3009 7.3628 7.4397 7.7868 7.7868 9.7760 9.7760 10.1533 10.1770 10.9832 10.9832 13.4217 13.4217 13.6411 13.6411 13.6708 13.6783 k = 0.2159 0.1247 0.0881 ( 2166 PWs) bands (ev): -1.4393 -1.4393 -0.0280 0.0066 0.0610 0.0610 0.5392 0.5392 0.7760 0.7760 0.7829 0.8273 6.0868 6.0868 6.8976 6.9747 7.0316 7.0316 7.2974 7.2974 7.3639 7.4410 7.7500 7.7500 9.7680 9.7680 10.1384 10.1625 10.9765 10.9765 13.3932 13.3932 13.6310 13.6388 13.6690 13.6690 k = 0.2273 0.1312 0.0928 ( 2166 PWs) bands (ev): -1.4091 -1.4091 -0.0271 0.0080 0.0738 0.0738 0.5459 0.5459 0.7780 0.7780 0.7852 0.8302 5.9483 5.9483 6.8860 6.9627 7.0159 7.0159 7.2948 7.2948 7.3656 7.4424 7.7195 7.7195 9.7603 9.7603 10.1240 10.1485 10.9664 10.9664 13.3600 13.3600 13.5876 13.5957 13.6963 13.6963 k = 0.2386 0.1378 0.0974 ( 2172 PWs) bands (ev): -1.3788 -1.3788 -0.0261 0.0093 0.0877 0.0877 0.5529 0.5529 0.7807 0.7807 0.7875 0.8330 5.8053 5.8053 6.8740 6.9499 6.9994 6.9994 7.2932 7.2932 7.3679 7.4439 7.6943 7.6943 9.7529 9.7529 10.1104 10.1351 10.9537 10.9537 13.3232 13.3232 13.5412 13.5496 13.7212 13.7212 k = 0.2500 0.1443 0.1021 ( 2178 PWs) bands (ev): -1.3487 -1.3487 -0.0251 0.0104 0.1028 0.1028 0.5603 0.5603 0.7844 0.7844 0.7901 0.8357 5.6590 5.6590 6.8619 6.9364 6.9822 6.9822 7.2924 7.2924 7.3708 7.4456 7.6732 7.6732 9.7458 9.7458 10.0975 10.1223 10.9388 10.9388 13.2837 13.2837 13.4926 13.5012 13.7427 13.7427 k = 0.2614 0.1509 0.1067 ( 2178 PWs) bands (ev): -1.3189 -1.3189 -0.0239 0.0115 0.1192 0.1192 0.5679 0.5679 0.7895 0.7895 0.7929 0.8384 5.5105 5.5105 6.8496 6.9225 6.9646 6.9646 7.2923 7.2923 7.3743 7.4475 7.6557 7.6557 9.7392 9.7392 10.0854 10.1103 10.9222 10.9222 13.2423 13.2423 13.4424 13.4512 13.7600 13.7600 k = 0.2727 0.1575 0.1113 ( 2184 PWs) bands (ev): -1.2897 -1.2897 -0.0227 0.0124 0.1366 0.1366 0.5758 0.5758 0.7957 0.7962 0.7962 0.8409 5.3607 5.3607 6.8373 6.9082 6.9468 6.9468 7.2927 7.2927 7.3781 7.4494 7.6410 7.6410 9.7330 9.7330 10.0741 10.0989 10.9045 10.9045 13.1995 13.1995 13.3913 13.4002 13.7730 13.7730 k = 0.2841 0.1640 0.1160 ( 2178 PWs) bands (ev): -1.2614 -1.2614 -0.0214 0.0133 0.1550 0.1550 0.5837 0.5837 0.7988 0.8051 0.8051 0.8435 5.2106 5.2106 6.8251 6.8936 6.9288 6.9288 7.2937 7.2937 7.3825 7.4515 7.6289 7.6289 9.7272 9.7272 10.0637 10.0883 10.8859 10.8859 13.1559 13.1559 13.3398 13.3487 13.7816 13.7816 k = 0.2955 0.1706 0.1206 ( 2178 PWs) bands (ev): -1.2340 -1.2340 -0.0201 0.0140 0.1742 0.1742 0.5914 0.5914 0.8019 0.8163 0.8163 0.8458 5.0606 5.0606 6.8129 6.8789 6.9108 6.9108 7.2950 7.2950 7.3871 7.4536 7.6186 7.6186 9.7219 9.7219 10.0542 10.0784 10.8669 10.8669 13.1121 13.1121 13.2884 13.2973 13.7862 13.7862 k = 0.3068 0.1771 0.1253 ( 2172 PWs) bands (ev): -1.2078 -1.2078 -0.0186 0.0146 0.1939 0.1939 0.5988 0.5988 0.8053 0.8306 0.8306 0.8482 4.9115 4.9115 6.8010 6.8642 6.8931 6.8931 7.2966 7.2966 7.3921 7.4558 7.6100 7.6100 9.7171 9.7171 10.0455 10.0693 10.8478 10.8478 13.0684 13.0684 13.2376 13.2465 13.7871 13.7871 k = 0.3182 0.1837 0.1299 ( 2178 PWs) bands (ev): -1.1829 -1.1829 -0.0172 0.0150 0.2138 0.2138 0.6056 0.6056 0.8085 0.8482 0.8482 0.8502 4.7639 4.7639 6.7893 6.8495 6.8756 6.8756 7.2982 7.2982 7.3971 7.4579 7.6027 7.6027 9.7126 9.7126 10.0376 10.0609 10.8287 10.8287 13.0253 13.0253 13.1879 13.1966 13.7850 13.7850 k = 0.3295 0.1903 0.1345 ( 2181 PWs) bands (ev): -1.1595 -1.1595 -0.0158 0.0153 0.2335 0.2335 0.6118 0.6118 0.8118 0.8521 0.8696 0.8696 4.6181 4.6181 6.7780 6.8351 6.8586 6.8586 7.3000 7.3000 7.4023 7.4600 7.5966 7.5966 9.7087 9.7087 10.0306 10.0532 10.8099 10.8099 12.9832 12.9832 13.1395 13.1481 13.7804 13.7804 k = 0.3409 0.1968 0.1392 ( 2178 PWs) bands (ev): -1.1377 -1.1377 -0.0143 0.0155 0.2530 0.2530 0.6172 0.6172 0.8153 0.8539 0.8952 0.8952 4.4749 4.4749 6.7671 6.8210 6.8422 6.8422 7.3019 7.3019 7.4076 7.4620 7.5916 7.5916 9.7051 9.7051 10.0245 10.0461 10.7916 10.7916 12.9424 12.9424 13.0928 13.1012 13.7739 13.7739 k = 0.3523 0.2034 0.1438 ( 2181 PWs) bands (ev): -1.1175 -1.1175 -0.0128 0.0156 0.2717 0.2717 0.6217 0.6217 0.8187 0.8555 0.9249 0.9249 4.3347 4.3347 6.7568 6.8072 6.8264 6.8264 7.3037 7.3037 7.4129 7.4640 7.5873 7.5873 9.7020 9.7020 10.0190 10.0398 10.7741 10.7741 12.9033 12.9033 13.0482 13.0563 13.7659 13.7659 k = 0.3636 0.2099 0.1485 ( 2175 PWs) bands (ev): -1.0989 -1.0989 -0.0112 0.0156 0.2895 0.2895 0.6254 0.6254 0.8222 0.8569 0.9589 0.9589 4.1981 4.1981 6.7471 6.7939 6.8115 6.8115 7.3056 7.3056 7.4183 7.4658 7.5839 7.5839 9.6992 9.6992 10.0144 10.0341 10.7573 10.7573 12.8660 12.8660 13.0060 13.0137 13.7570 13.7570 k = 0.3750 0.2165 0.1531 ( 2184 PWs) bands (ev): -1.0820 -1.0820 -0.0098 0.0153 0.3059 0.3059 0.6283 0.6283 0.8255 0.8580 0.9967 0.9967 4.0658 4.0658 6.7379 6.7811 6.7973 6.7973 7.3072 7.3072 7.4235 7.4674 7.5810 7.5810 9.6968 9.6968 10.0104 10.0289 10.7415 10.7415 12.8308 12.8308 12.9662 12.9736 13.7476 13.7476 k = 0.3864 0.2231 0.1577 ( 2183 PWs) bands (ev): -1.0668 -1.0668 -0.0082 0.0150 0.3210 0.3210 0.6306 0.6306 0.8288 0.8589 1.0380 1.0380 3.9383 3.9383 6.7296 6.7691 6.7841 6.7841 7.3088 7.3088 7.4286 7.4687 7.5788 7.5788 9.6947 9.6947 10.0071 10.0243 10.7268 10.7268 12.7981 12.7981 12.9293 12.9362 13.7380 13.7380 k = 0.3977 0.2296 0.1624 ( 2195 PWs) bands (ev): -1.0534 -1.0534 -0.0067 0.0145 0.3346 0.3346 0.6323 0.6323 0.8320 0.8595 1.0818 1.0818 3.8164 3.8164 6.7220 6.7578 6.7719 6.7719 7.3102 7.3102 7.4335 7.4698 7.5768 7.5768 9.6929 9.6929 10.0044 10.0202 10.7132 10.7132 12.7679 12.7679 12.8953 12.9017 13.7285 13.7285 k = 0.4091 0.2362 0.1670 ( 2195 PWs) bands (ev): -1.0414 -1.0414 -0.0052 0.0140 0.3467 0.3467 0.6336 0.6336 0.8351 0.8600 1.1277 1.1277 3.7012 3.7012 6.7153 6.7472 6.7609 6.7609 7.3116 7.3116 7.4382 7.4707 7.5753 7.5753 9.6915 9.6915 10.0022 10.0166 10.7008 10.7008 12.7404 12.7404 12.8645 12.8703 13.7195 13.7195 k = 0.4205 0.2427 0.1716 ( 2195 PWs) bands (ev): -1.0310 -1.0310 -0.0036 0.0133 0.3573 0.3573 0.6345 0.6345 0.8382 0.8602 1.1743 1.1743 3.5937 3.5937 6.7095 6.7376 6.7510 6.7510 7.3128 7.3128 7.4427 7.4713 7.5742 7.5742 9.6902 9.6902 10.0006 10.0134 10.6898 10.6898 12.7158 12.7158 12.8369 12.8422 13.7111 13.7111 k = 0.4318 0.2493 0.1763 ( 2189 PWs) bands (ev): -1.0222 -1.0222 -0.0021 0.0126 0.3665 0.3665 0.6352 0.6352 0.8412 0.8603 1.2204 1.2204 3.4952 3.4952 6.7047 6.7288 6.7424 6.7424 7.3139 7.3139 7.4470 7.4716 7.5733 7.5733 9.6892 9.6892 9.9994 10.0106 10.6801 10.6801 12.6942 12.6942 12.8129 12.8175 13.7035 13.7035 k = 0.4432 0.2559 0.1809 ( 2177 PWs) bands (ev): -1.0148 -1.0148 -0.0004 0.0119 0.3744 0.3744 0.6357 0.6357 0.8441 0.8603 1.2642 1.2642 3.4072 3.4072 6.7010 6.7211 6.7350 6.7350 7.3148 7.3148 7.4511 7.4717 7.5727 7.5727 9.6884 9.6884 9.9987 10.0081 10.6718 10.6718 12.6757 12.6757 12.7924 12.7963 13.6968 13.6968 k = 0.4545 0.2624 0.1856 ( 2177 PWs) bands (ev): -1.0088 -1.0088 0.0010 0.0110 0.3806 0.3806 0.6359 0.6359 0.8467 0.8597 1.3040 1.3040 3.3313 3.3313 6.6981 6.7143 6.7289 6.7289 7.3156 7.3156 7.4548 7.4713 7.5722 7.5722 9.6878 9.6878 9.9983 10.0059 10.6650 10.6650 12.6605 12.6605 12.7756 12.7787 13.6912 13.6912 k = 0.4659 0.2690 0.1902 ( 2168 PWs) bands (ev): -1.0041 -1.0041 0.0025 0.0100 0.3855 0.3855 0.6361 0.6361 0.8493 0.8591 1.3380 1.3380 3.2695 3.2695 6.6964 6.7085 6.7241 6.7241 7.3162 7.3162 7.4582 7.4706 7.5720 7.5720 9.6873 9.6873 9.9983 10.0040 10.6596 10.6596 12.6486 12.6486 12.7625 12.7649 13.6868 13.6868 k = 0.4773 0.2756 0.1948 ( 2174 PWs) bands (ev): -1.0009 -1.0009 0.0038 0.0088 0.3888 0.3888 0.6361 0.6361 0.8514 0.8580 1.3640 1.3640 3.2236 3.2236 6.6957 6.7038 6.7207 6.7207 7.3166 7.3166 7.4611 7.4694 7.5718 7.5718 9.6869 9.6869 9.9986 10.0024 10.6558 10.6558 12.6400 12.6400 12.7532 12.7548 13.6836 13.6836 k = 0.4886 0.2821 0.1995 ( 2186 PWs) bands (ev): -0.9990 -0.9990 0.0050 0.0075 0.3906 0.3906 0.6361 0.6361 0.8532 0.8565 1.3803 1.3803 3.1953 3.1953 6.6960 6.7000 6.7186 6.7186 7.3167 7.3167 7.4636 7.4677 7.5716 7.5716 9.6867 9.6867 9.9991 10.0010 10.6535 10.6535 12.6348 12.6348 12.7478 12.7486 13.6816 13.6816 k = 0.5000 0.2887 0.2041 ( 2186 PWs) bands (ev): -0.9983 -0.9983 0.0063 0.0063 0.3913 0.3913 0.6361 0.6361 0.8549 0.8549 1.3859 1.3859 3.1857 3.1857 6.6975 6.6975 6.7179 6.7179 7.3168 7.3168 7.4658 7.4658 7.5715 7.5715 9.6867 9.6867 9.9999 9.9999 10.6527 10.6527 12.6331 12.6331 12.7462 12.7462 13.6810 13.6810 k = 0.5000 0.2887 0.2041 ( 2186 PWs) bands (ev): -0.9983 -0.9983 0.0063 0.0063 0.3913 0.3913 0.6361 0.6361 0.8549 0.8549 1.3859 1.3859 3.1857 3.1857 6.6975 6.6975 6.7179 6.7179 7.3168 7.3168 7.4658 7.4658 7.5715 7.5715 9.6867 9.6867 9.9999 9.9999 10.6527 10.6527 12.6331 12.6331 12.7462 12.7462 13.6810 13.6810 k = 0.5040 0.2770 0.2107 ( 2182 PWs) bands (ev): -1.0006 -0.9954 0.0065 0.0065 0.3802 0.4025 0.6335 0.6389 0.8548 0.8548 1.3809 1.3922 3.1862 3.1881 6.6965 6.6965 6.7159 6.7179 7.3147 7.3187 7.4658 7.4658 7.5704 7.5726 9.6725 9.6728 9.9787 9.9787 10.6801 10.6830 12.6185 12.6394 12.7408 12.7432 13.6952 13.7146 k = 0.5081 0.2654 0.2173 ( 2170 PWs) bands (ev): -1.0022 -0.9918 0.0070 0.0070 0.3693 0.4137 0.6312 0.6418 0.8546 0.8547 1.3774 1.3999 3.1895 3.1932 6.6929 6.6933 6.7122 6.7167 7.3125 7.3204 7.4657 7.4657 7.5692 7.5734 9.6297 9.6297 9.9274 9.9280 10.7535 10.7590 12.5859 12.6301 12.7371 12.7481 13.7547 13.7897 k = 0.5121 0.2538 0.2239 ( 2170 PWs) bands (ev): -1.0032 -0.9877 0.0076 0.0077 0.3583 0.4248 0.6290 0.6448 0.8539 0.8542 1.3752 1.4087 3.1956 3.2012 6.6854 6.6864 6.7081 6.7150 7.3100 7.3217 7.4654 7.4654 7.5678 7.5740 9.5565 9.5578 9.8667 9.8688 10.8520 10.8598 12.5337 12.5916 12.7583 12.7732 13.8500 13.8960 k = 0.5161 0.2421 0.2305 ( 2170 PWs) bands (ev): -1.0037 -0.9829 0.0083 0.0086 0.3475 0.4358 0.6269 0.6478 0.8530 0.8536 1.3745 1.4186 3.2044 3.2120 6.6735 6.6745 6.7046 6.7137 7.3074 7.3227 7.4650 7.4650 7.5664 7.5744 9.4585 9.4616 9.8068 9.8108 10.9600 10.9695 12.4737 12.5372 12.8020 12.8169 13.9708 14.0245 k = 0.5202 0.2305 0.2370 ( 2178 PWs) bands (ev): -1.0035 -0.9777 0.0092 0.0098 0.3366 0.4466 0.6250 0.6508 0.8516 0.8527 1.3753 1.4296 3.2159 3.2255 6.6568 6.6573 6.7019 6.7127 7.3047 7.3233 7.4643 7.4643 7.5648 7.5745 9.3442 9.3492 9.7483 9.7542 11.0669 11.0771 12.4181 12.4829 12.8613 12.8756 14.1096 14.1688 k = 0.5242 0.2188 0.2436 ( 2179 PWs) bands (ev): -1.0028 -0.9719 0.0104 0.0114 0.3261 0.4572 0.6234 0.6539 0.8500 0.8518 1.3777 1.4417 3.2300 3.2419 6.6352 6.6353 6.6996 6.7119 7.3020 7.3237 7.4636 7.4636 7.5633 7.5744 9.2213 9.2281 9.6890 9.6966 11.1642 11.1733 12.3772 12.4400 12.9332 12.9468 14.2610 14.3246 k = 0.5282 0.2072 0.2502 ( 2181 PWs) bands (ev): -1.0015 -0.9656 0.0118 0.0133 0.3158 0.4677 0.6220 0.6570 0.8481 0.8509 1.3815 1.4547 3.2467 3.2610 6.6081 6.6090 6.6973 6.7113 7.2993 7.3238 7.4628 7.4629 7.5618 7.5740 9.0951 9.1034 9.6276 9.6367 11.2440 11.2491 12.3609 12.4177 13.0158 13.0288 14.4211 14.4888 k = 0.5323 0.1956 0.2568 ( 2183 PWs) bands (ev): -0.9997 -0.9590 0.0132 0.0155 0.3058 0.4781 0.6210 0.6600 0.8460 0.8500 1.3870 1.4686 3.2659 3.2828 6.5757 6.5775 6.6951 6.7106 7.2968 7.3237 7.4620 7.4620 7.5604 7.5734 8.9689 8.9786 9.5638 9.5742 11.2969 11.2989 12.3769 12.4237 13.1079 13.1202 14.5871 14.6589 k = 0.5363 0.1839 0.2634 ( 2187 PWs) bands (ev): -0.9975 -0.9519 0.0148 0.0180 0.2961 0.4881 0.6202 0.6630 0.8436 0.8492 1.3940 1.4835 3.2875 3.3072 6.5378 6.5408 6.6928 6.7098 7.2944 7.3233 7.4610 7.4610 7.5591 7.5725 8.8450 8.8560 9.4975 9.5091 11.3135 11.3252 12.4286 12.4623 13.2083 13.2199 14.7565 14.8327 k = 0.5403 0.1723 0.2700 ( 2183 PWs) bands (ev): -0.9949 -0.9446 0.0166 0.0209 0.2868 0.4979 0.6200 0.6660 0.8410 0.8485 1.4026 1.4993 3.3113 3.3342 6.4943 6.4988 6.6905 6.7090 7.2922 7.3227 7.4599 7.4600 7.5579 7.5713 8.7249 8.7372 9.4292 9.4418 11.3021 11.3238 12.5128 12.5323 13.3161 13.3268 14.9264 15.0080 k = 0.5444 0.1606 0.2766 ( 2179 PWs) bands (ev): -0.9919 -0.9371 0.0185 0.0242 0.2779 0.5073 0.6201 0.6690 0.8383 0.8479 1.4127 1.5159 3.3373 3.3636 6.4448 6.4511 6.6882 6.7081 7.2902 7.3220 7.4588 7.4589 7.5569 7.5699 8.6100 8.6234 9.3594 9.3730 11.2694 11.3001 12.6226 12.6284 13.4303 13.4400 15.0939 15.1818 k = 0.5484 0.1490 0.2831 ( 2181 PWs) bands (ev): -0.9886 -0.9294 0.0204 0.0278 0.2694 0.5163 0.6206 0.6717 0.8354 0.8473 1.4244 1.5333 3.3653 3.3953 6.3893 6.3977 6.6857 6.7070 7.2886 7.3211 7.4576 7.4577 7.5561 7.5682 8.5010 8.5156 9.2885 9.3030 11.2227 11.2606 12.7436 12.7507 13.5501 13.5587 15.2550 15.3505 k = 0.5524 0.1374 0.2897 ( 2184 PWs) bands (ev): -0.9850 -0.9217 0.0224 0.0317 0.2613 0.5248 0.6216 0.6743 0.8323 0.8469 1.4375 1.5513 3.3952 3.4292 6.3279 6.3388 6.6832 6.7058 7.2872 7.3200 7.4563 7.4564 7.5556 7.5663 8.3988 8.4145 9.2170 9.2324 11.1672 11.2108 12.8721 12.8914 13.6748 13.6820 15.4046 15.5088 k = 0.5565 0.1257 0.2963 ( 2184 PWs) bands (ev): -0.9812 -0.9139 0.0244 0.0360 0.2538 0.5328 0.6232 0.6768 0.8292 0.8467 1.4520 1.5702 3.4267 3.4651 6.2608 6.2748 6.6806 6.7046 7.2861 7.3189 7.4548 7.4549 7.5553 7.5641 8.3038 8.3205 9.1453 9.1615 11.1069 11.1549 13.0092 13.0404 13.8038 13.8094 15.5357 15.6485 k = 0.5605 0.1141 0.3029 ( 2187 PWs) bands (ev): -0.9773 -0.9062 0.0264 0.0406 0.2467 0.5402 0.6253 0.6790 0.8260 0.8467 1.4679 1.5896 3.4595 3.5029 6.1884 6.2059 6.6780 6.7032 7.2852 7.3176 7.4532 7.4533 7.5554 7.5617 8.2164 8.2340 9.0738 9.0910 11.0442 11.0957 13.1514 13.1949 13.9364 13.9401 15.6398 15.7582 k = 0.5645 0.1024 0.3095 ( 2193 PWs) bands (ev): -0.9732 -0.8987 0.0284 0.0454 0.2401 0.5468 0.6280 0.6811 0.8228 0.8468 1.4851 1.6097 3.4935 3.5422 6.1114 6.1329 6.6755 6.7018 7.2847 7.3162 7.4514 7.4515 7.5558 7.5590 8.1367 8.1549 9.0029 9.0209 10.9805 11.0348 13.2959 13.3525 14.0720 14.0734 15.7086 15.8240 k = 0.5685 0.0908 0.3161 ( 2189 PWs) bands (ev): -0.9691 -0.8914 0.0305 0.0506 0.2341 0.5529 0.6315 0.6830 0.8197 0.8472 1.5036 1.6303 3.5283 3.5829 6.0306 6.0568 6.6730 6.7004 7.2845 7.3148 7.4495 7.4496 7.5562 7.5567 8.0646 8.0832 8.9329 8.9518 10.9170 10.9736 13.4402 13.5114 14.2088 14.2101 15.7381 15.8379 k = 0.5726 0.0792 0.3226 ( 2198 PWs) bands (ev): -0.9650 -0.8843 0.0325 0.0559 0.2286 0.5580 0.6355 0.6847 0.8164 0.8476 1.5231 1.6514 3.5635 3.6245 5.9472 5.9785 6.6705 6.6989 7.2845 7.3132 7.4473 7.4474 7.5531 7.5579 7.9999 8.0185 8.8639 8.8838 10.8543 10.9127 13.5815 13.6694 14.3454 14.3500 15.7323 15.8054 k = 0.5766 0.0675 0.3292 ( 2198 PWs) bands (ev): -0.9609 -0.8776 0.0345 0.0614 0.2239 0.5625 0.6402 0.6862 0.8134 0.8483 1.5436 1.6728 3.5987 3.6666 5.8623 5.8993 6.6681 6.6974 7.2848 7.3115 7.4447 7.4451 7.5499 7.5597 7.9424 7.9606 8.7964 8.8171 10.7927 10.8527 13.7170 13.8241 14.4826 14.4911 15.7022 15.7431 k = 0.5806 0.0559 0.3358 ( 2196 PWs) bands (ev): -0.9568 -0.8713 0.0364 0.0670 0.2198 0.5663 0.6453 0.6875 0.8104 0.8492 1.5648 1.6944 3.6334 3.7088 5.7773 5.8207 6.6659 6.6959 7.2852 7.3096 7.4418 7.4427 7.5465 7.5619 7.8917 7.9089 8.7304 8.7522 10.7324 10.7939 13.8429 13.9723 14.6195 14.6326 15.6608 15.6678 k = 0.5847 0.0442 0.3424 ( 2196 PWs) bands (ev): -0.9529 -0.8654 0.0383 0.0725 0.2164 0.5694 0.6509 0.6886 0.8075 0.8503 1.5866 1.7160 3.6670 3.7505 5.6938 5.7442 6.6638 6.6945 7.2858 7.3076 7.4384 7.4401 7.5430 7.5646 7.8475 7.8630 8.6661 8.6890 10.6738 10.7364 13.9544 14.1090 14.7549 14.7735 15.5939 15.6208 k = 0.5887 0.0326 0.3490 ( 2186 PWs) bands (ev): -0.9490 -0.8599 0.0401 0.0781 0.2138 0.5720 0.6568 0.6897 0.8049 0.8515 1.6087 1.7375 3.6988 3.7909 5.6135 5.6714 6.6620 6.6931 7.2865 7.3054 7.4346 7.4376 7.5395 7.5679 7.8094 7.8225 8.6038 8.6277 10.6167 10.6804 14.0459 14.2271 14.8874 14.9123 15.5343 15.5934 k = 0.5927 0.0210 0.3556 ( 2185 PWs) bands (ev): -0.9454 -0.8550 0.0418 0.0833 0.2119 0.5741 0.6628 0.6905 0.8022 0.8527 1.6307 1.7584 3.7283 3.8293 5.5381 5.6039 6.6604 6.6919 7.2870 7.3028 7.4302 7.4348 7.5358 7.5716 7.7769 7.7868 8.5435 8.5686 10.5612 10.6259 14.1114 14.3167 15.0156 15.0473 15.5025 15.5888 k = 0.5968 0.0093 0.3622 ( 2187 PWs) bands (ev): -0.9419 -0.8507 0.0433 0.0881 0.2108 0.5757 0.6688 0.6911 0.7996 0.8540 1.6522 1.7784 3.7547 3.8649 5.4695 5.5434 6.6590 6.6908 7.2874 7.3000 7.4254 7.4320 7.5321 7.5757 7.7496 7.7554 8.4854 8.5117 10.5073 10.5729 14.1466 14.3673 15.1385 15.1761 15.5099 15.6144 k = 0.6008-0.0023 0.3687 ( 2190 PWs) bands (ev): -0.9387 -0.8469 0.0447 0.0925 0.2105 0.5768 0.6748 0.6915 0.7971 0.8553 1.6728 1.7973 3.7775 3.8965 5.4096 5.4914 6.6580 6.6899 7.2876 7.2969 7.4203 7.4293 7.5285 7.5802 7.7271 7.7281 8.4297 8.4572 10.4549 10.5214 14.1506 14.3743 15.2566 15.2967 15.5598 15.6725 k = 0.6048-0.0140 0.3753 ( 2184 PWs) bands (ev): -0.9356 -0.8436 0.0460 0.0964 0.2111 0.5775 0.6809 0.6919 0.7949 0.8566 1.6920 1.8145 3.7962 3.9235 5.3602 5.4495 6.6573 6.6892 7.2875 7.2937 7.4151 7.4266 7.5250 7.5851 7.7047 7.7090 8.3764 8.4052 10.4040 10.4713 14.1264 14.3425 15.3723 15.4089 15.6432 15.7586 k = 0.6089-0.0256 0.3819 ( 2185 PWs) bands (ev): -0.9328 -0.8409 0.0471 0.0996 0.2126 0.5778 0.6868 0.6921 0.7926 0.8579 1.7091 1.8295 3.8108 3.9451 5.3230 5.4188 6.6571 6.6888 7.2868 7.2901 7.4100 7.4239 7.5216 7.5902 7.6847 7.6949 8.3256 8.3557 10.3545 10.4226 14.0797 14.2825 15.4863 15.5140 15.7461 15.8631 k = 0.6129-0.0372 0.3885 ( 2189 PWs) bands (ev): -0.9303 -0.8388 0.0481 0.1022 0.2147 0.5777 0.6922 0.6924 0.7904 0.8590 1.7235 1.8416 3.8215 3.9612 5.2992 5.3999 6.6573 6.6886 7.2854 7.2863 7.4053 7.4214 7.5184 7.5950 7.6684 7.6844 8.2774 8.3088 10.3064 10.3751 14.0167 14.2045 15.5967 15.6130 15.8561 15.9747 k = 0.6169-0.0489 0.3951 ( 2189 PWs) bands (ev): -0.9281 -0.8372 0.0490 0.1041 0.2176 0.5771 0.6923 0.6979 0.7883 0.8602 1.7346 1.8504 3.8290 3.9720 5.2894 5.3932 6.6580 6.6889 7.2825 7.2834 7.4013 7.4190 7.5153 7.5991 7.6559 7.6770 8.2321 8.2647 10.2595 10.3290 13.9426 14.1160 15.7010 15.7059 15.9636 16.0829 k = 0.6210-0.0605 0.4017 ( 2191 PWs) bands (ev): -0.9261 -0.8362 0.0497 0.1054 0.2210 0.5762 0.6923 0.7032 0.7862 0.8611 1.7414 1.8550 3.8344 3.9784 5.2935 5.3984 6.6593 6.6895 7.2785 7.2806 7.3981 7.4167 7.5124 7.6013 7.6483 7.6724 8.1896 8.2235 10.2138 10.2839 13.8616 14.0220 15.7916 15.7968 16.0608 16.1784 k = 0.6250-0.0722 0.4082 ( 2201 PWs) bands (ev): -0.9245 -0.8358 0.0502 0.1061 0.2247 0.5747 0.6921 0.7081 0.7840 0.8618 1.7435 1.8549 3.8391 3.9822 5.3108 5.4151 6.6611 6.6905 7.2745 7.2771 7.3958 7.4146 7.5096 7.6003 7.6462 7.6703 8.1501 8.1851 10.1692 10.2400 13.7765 13.9256 15.8688 15.8820 16.1419 16.2547 k = 0.6250-0.0722 0.4082 ( 2201 PWs) bands (ev): -0.9245 -0.8358 0.0502 0.1061 0.2247 0.5747 0.6921 0.7081 0.7840 0.8618 1.7435 1.8549 3.8391 3.9822 5.3108 5.4151 6.6611 6.6905 7.2745 7.2771 7.3958 7.4146 7.5096 7.6003 7.6462 7.6703 8.1501 8.1851 10.1692 10.2400 13.7765 13.9256 15.8688 15.8820 16.1419 16.2547 k = 0.6181-0.0682 0.4196 ( 2186 PWs) bands (ev): -0.9245 -0.8356 0.0504 0.1063 0.2246 0.5752 0.6922 0.7082 0.7843 0.8619 1.7442 1.8557 3.8398 3.9829 5.3111 5.4154 6.6581 6.6881 7.2741 7.2778 7.3959 7.4147 7.5096 7.6003 7.6462 7.6701 8.1409 8.1759 10.1857 10.2561 13.7780 13.9275 15.7796 15.8093 16.2234 16.3251 k = 0.6111-0.0642 0.4309 ( 2188 PWs) bands (ev): -0.9245 -0.8353 0.0506 0.1063 0.2237 0.5760 0.6921 0.7078 0.7849 0.8615 1.7462 1.8577 3.8418 3.9848 5.3121 5.4164 6.6487 6.6808 7.2732 7.2792 7.3957 7.4146 7.5094 7.5999 7.6461 7.6694 8.1143 8.1495 10.2342 10.3034 13.7825 13.9330 15.6190 15.6623 16.3556 16.4646 k = 0.6042-0.0601 0.4423 ( 2180 PWs) bands (ev): -0.9245 -0.8346 0.0511 0.1064 0.2223 0.5775 0.6921 0.7073 0.7858 0.8609 1.7495 1.8612 3.8450 3.9879 5.3137 5.4181 6.6328 6.6689 7.2723 7.2810 7.3955 7.4146 7.5091 7.5992 7.6458 7.6683 8.0733 8.1094 10.3114 10.3787 13.7898 13.9422 15.4450 15.4956 16.4645 16.6132 k = 0.5972-0.0561 0.4536 ( 2184 PWs) bands (ev): -0.9245 -0.8337 0.0517 0.1065 0.2202 0.5793 0.6919 0.7064 0.7870 0.8599 1.7541 1.8660 3.8494 3.9922 5.3158 5.4203 6.6102 6.6523 7.2713 7.2830 7.3950 7.4143 7.5085 7.5983 7.6453 7.6667 8.0222 8.0600 10.4128 10.4782 13.7998 13.9549 15.2681 15.3233 16.5197 16.7207 k = 0.5903-0.0521 0.4649 ( 2192 PWs) bands (ev): -0.9245 -0.8326 0.0523 0.1067 0.2176 0.5816 0.6917 0.7052 0.7886 0.8586 1.7598 1.8719 3.8549 3.9976 5.3183 5.4229 6.5809 6.6314 7.2701 7.2853 7.3944 7.4136 7.5080 7.5970 7.6446 7.6646 7.9655 8.0060 10.5340 10.5974 13.8120 13.9708 15.0918 15.1501 16.5126 16.7090 k = 0.5833-0.0481 0.4763 ( 2196 PWs) bands (ev): -0.9245 -0.8314 0.0530 0.1069 0.2146 0.5843 0.6915 0.7039 0.7904 0.8572 1.7666 1.8789 3.8614 4.0039 5.3209 5.4257 6.5454 6.6062 7.2687 7.2878 7.3935 7.4124 7.5075 7.5955 7.6437 7.6619 7.9073 7.9515 10.6708 10.7324 13.8258 13.9893 14.9183 14.9788 16.4579 16.6208 k = 0.5764-0.0441 0.4876 ( 2194 PWs) bands (ev): -0.9244 -0.8300 0.0539 0.1072 0.2114 0.5873 0.6914 0.7023 0.7926 0.8556 1.7744 1.8870 3.8687 4.0111 5.3234 5.4285 6.5041 6.5772 7.2673 7.2905 7.3924 7.4106 7.5072 7.5937 7.6423 7.6589 7.8513 7.8996 10.8196 10.8798 13.8398 14.0089 14.7498 14.8118 16.3744 16.5083 k = 0.5694-0.0401 0.4990 ( 2194 PWs) bands (ev): -0.9244 -0.8285 0.0549 0.1076 0.2080 0.5906 0.6912 0.7006 0.7950 0.8538 1.7831 1.8959 3.8766 4.0188 5.3257 5.4309 6.4582 6.5449 7.2656 7.2932 7.3909 7.4080 7.5071 7.5916 7.6398 7.6555 7.8004 7.8526 10.9775 11.0365 13.8513 14.0263 14.5904 14.6527 16.2743 16.3857 k = 0.5625-0.0361 0.5103 ( 2196 PWs) bands (ev): -0.9243 -0.8269 0.0559 0.1080 0.2044 0.5941 0.6910 0.6987 0.7975 0.8518 1.7924 1.9054 3.8849 4.0270 5.3273 5.4328 6.4090 6.5102 7.2638 7.2959 7.3890 7.4046 7.5075 7.5891 7.6354 7.6524 7.7568 7.8116 11.1418 11.1999 13.8548 14.0326 14.4489 14.5085 16.1650 16.2580 k = 0.5556-0.0321 0.5217 ( 2191 PWs) bands (ev): -0.9241 -0.8253 0.0569 0.1086 0.2008 0.5976 0.6908 0.6969 0.8002 0.8498 1.8022 1.9154 3.8933 4.0353 5.3281 5.4337 6.3583 6.4744 7.2618 7.2986 7.3868 7.4003 7.5083 7.5860 7.6281 7.6502 7.7222 7.7775 11.3103 11.3677 13.8395 14.0067 14.3425 14.3951 16.0510 16.1280 k = 0.5486-0.0281 0.5330 ( 2191 PWs) bands (ev): -0.9240 -0.8238 0.0579 0.1092 0.1973 0.6011 0.6904 0.6951 0.8030 0.8476 1.8122 1.9256 3.9015 4.0434 5.3278 5.4333 6.3081 6.4389 7.2598 7.3012 7.3842 7.3954 7.5096 7.5817 7.6188 7.6486 7.6968 7.7499 11.4806 11.5374 13.7894 13.9272 14.2788 14.3436 15.9356 15.9979 k = 0.5417-0.0241 0.5443 ( 2193 PWs) bands (ev): -0.9239 -0.8223 0.0588 0.1099 0.1940 0.6044 0.6897 0.6937 0.8058 0.8454 1.8221 1.9356 3.9092 4.0512 5.3263 5.4312 6.2606 6.4051 7.2576 7.3034 7.3813 7.3901 7.5112 7.5755 7.6099 7.6474 7.6793 7.7284 11.6506 11.7067 13.6984 13.8083 14.2521 14.3529 15.8214 15.8692 k = 0.5347-0.0200 0.5557 ( 2197 PWs) bands (ev): -0.9237 -0.8210 0.0596 0.1106 0.1909 0.6075 0.6884 0.6929 0.8085 0.8431 1.8317 1.9452 3.9161 4.0583 5.3236 5.4274 6.2178 6.3745 7.2556 7.3054 7.3784 7.3848 7.5131 7.5673 7.6042 7.6460 7.6673 7.7123 11.8176 11.8727 13.5793 13.6743 14.2582 14.3917 15.7109 15.7440 k = 0.5278-0.0160 0.5670 ( 2195 PWs) bands (ev): -0.9236 -0.8198 0.0604 0.1113 0.1883 0.6104 0.6868 0.6926 0.8112 0.8409 1.8405 1.9541 3.9219 4.0643 5.3200 5.4221 6.1814 6.3484 7.2537 7.3071 7.3756 7.3800 7.5151 7.5588 7.6016 7.6439 7.6594 7.7005 11.9781 12.0317 13.4497 13.5387 14.2840 14.4441 15.6072 15.6249 k = 0.5208-0.0120 0.5784 ( 2195 PWs) bands (ev): -0.9234 -0.8188 0.0609 0.1120 0.1861 0.6129 0.6853 0.6924 0.8136 0.8389 1.8482 1.9617 3.9264 4.0691 5.3158 5.4158 6.1528 6.3277 7.2521 7.3084 7.3732 7.3760 7.5169 7.5517 7.6013 7.6404 7.6549 7.6922 12.1271 12.1782 13.3220 13.4098 14.3189 14.5026 15.5105 15.5191 k = 0.5139-0.0080 0.5897 ( 2195 PWs) bands (ev): -0.9233 -0.8181 0.0614 0.1125 0.1844 0.6147 0.6841 0.6924 0.8156 0.8372 1.8543 1.9678 3.9294 4.0726 5.3118 5.4094 6.1326 6.3128 7.2509 7.3093 7.3713 7.3729 7.5183 7.5466 7.6022 7.6362 7.6530 7.6866 12.2559 12.3032 13.2081 13.2977 14.3542 14.5600 15.4184 15.4410 k = 0.5069-0.0040 0.6010 ( 2195 PWs) bands (ev): -0.9232 -0.8177 0.0617 0.1129 0.1834 0.6159 0.6833 0.6924 0.8170 0.8360 1.8584 1.9718 3.9311 4.0745 5.3087 5.4046 6.1208 6.3041 7.2502 7.3099 7.3702 7.3709 7.5191 7.5438 7.6035 7.6329 7.6521 7.6834 12.3487 12.3916 13.1243 13.2172 14.3817 14.6055 15.3509 15.3891 k = 0.5000 0.0000 0.6124 ( 2180 PWs) bands (ev): -0.9231 -0.8174 0.0619 0.1131 0.1832 0.6165 0.6832 0.6925 0.8176 0.8357 1.8600 1.9734 3.9315 4.0751 5.3075 5.4026 6.1171 6.3012 7.2500 7.3102 7.3701 7.3701 7.5194 7.5430 7.6043 7.6317 7.6519 7.6825 12.3835 12.4241 13.0926 13.1874 14.3925 14.6238 15.3250 15.3701 k = 0.5000 0.0000 0.6124 ( 2180 PWs) bands (ev): -0.9231 -0.8174 0.0619 0.1131 0.1832 0.6165 0.6832 0.6925 0.8176 0.8357 1.8600 1.9734 3.9315 4.0751 5.3075 5.4026 6.1171 6.3012 7.2500 7.3102 7.3701 7.3701 7.5194 7.5430 7.6043 7.6317 7.6519 7.6825 12.3835 12.4241 13.0926 13.1874 14.3925 14.6238 15.3250 15.3701 k = 0.5000 0.0080 0.6010 ( 2194 PWs) bands (ev): -0.9233 -0.8177 0.0616 0.1128 0.1831 0.6162 0.6828 0.6924 0.8176 0.8356 1.8580 1.9716 3.9310 4.0746 5.3065 5.4032 6.1223 6.3051 7.2506 7.3101 7.3704 7.3714 7.5193 7.5447 7.6028 7.6341 7.6524 7.6844 12.3813 12.4225 13.0869 13.1809 14.3982 14.6292 15.3315 15.3773 k = 0.5000 0.0160 0.5897 ( 2194 PWs) bands (ev): -0.9238 -0.8183 0.0613 0.1122 0.1834 0.6157 0.6821 0.6923 0.8177 0.8354 1.8526 1.9666 3.9292 4.0729 5.3043 5.4051 6.1375 6.3165 7.2526 7.3101 7.3726 7.3746 7.5192 7.5501 7.5997 7.6404 7.6545 7.6899 12.3750 12.4177 13.0698 13.1618 14.4149 14.6452 15.3507 15.3985 k = 0.5000 0.0241 0.5784 ( 2194 PWs) bands (ev): -0.9245 -0.8193 0.0607 0.1112 0.1838 0.6148 0.6810 0.6922 0.8180 0.8352 1.8437 1.9585 3.9260 4.0695 5.3024 5.4089 6.1615 6.3345 7.2555 7.3102 7.3763 7.3795 7.5192 7.5593 7.5964 7.6490 7.6596 7.6985 12.3646 12.4099 13.0424 13.1313 14.4415 14.6710 15.3824 15.4332 k = 0.5000 0.0321 0.5670 ( 2194 PWs) bands (ev): -0.9255 -0.8206 0.0599 0.1097 0.1844 0.6137 0.6793 0.6922 0.8184 0.8348 1.8315 1.9474 3.9209 4.0637 5.3028 5.4153 6.1927 6.3580 7.2592 7.3104 7.3812 7.3861 7.5194 7.5717 7.5943 7.6586 7.6696 7.7096 12.3508 12.3991 13.0058 13.0909 14.4765 14.7058 15.4260 15.4806 k = 0.5000 0.0401 0.5557 ( 2196 PWs) bands (ev): -0.9268 -0.8224 0.0589 0.1078 0.1852 0.6122 0.6773 0.6921 0.8189 0.8344 1.8165 1.9336 3.9135 4.0549 5.3076 5.4253 6.2291 6.3854 7.2631 7.3105 7.3866 7.3943 7.5199 7.5809 7.6010 7.6694 7.6850 7.7230 12.3338 12.3854 12.9614 13.0425 14.5185 14.7484 15.4807 15.5398 k = 0.5000 0.0481 0.5443 ( 2198 PWs) bands (ev): -0.9284 -0.8246 0.0577 0.1055 0.1862 0.6104 0.6748 0.6919 0.8195 0.8339 1.7989 1.9175 3.9032 4.0421 5.3187 5.4402 6.2688 6.4153 7.2670 7.3107 7.3924 7.4035 7.5207 7.5805 7.6236 7.6827 7.7059 7.7388 12.3142 12.3693 12.9107 12.9876 14.5657 14.7975 15.5456 15.6094 k = 0.5000 0.0561 0.5330 ( 2200 PWs) bands (ev): -0.9302 -0.8272 0.0563 0.1027 0.1875 0.6083 0.6719 0.6918 0.8201 0.8334 1.7791 1.8993 3.8898 4.0250 5.3373 5.4607 6.3100 6.4463 7.2705 7.3109 7.3982 7.4129 7.5218 7.5780 7.6553 7.6990 7.7331 7.7573 12.2925 12.3511 12.8550 12.9279 14.6167 14.8518 15.6195 15.6883 k = 0.5000 0.0642 0.5217 ( 2200 PWs) bands (ev): -0.9324 -0.8303 0.0548 0.0996 0.1892 0.6059 0.6687 0.6917 0.8208 0.8329 1.7576 1.8794 3.8730 4.0032 5.3642 5.4876 6.3512 6.4771 7.2735 7.3112 7.4037 7.4219 7.5233 7.5752 7.6931 7.7190 7.7676 7.7798 12.2692 12.3311 12.7957 12.8646 14.6698 14.9099 15.7012 15.7751 k = 0.5000 0.0722 0.5103 ( 2200 PWs) bands (ev): -0.9348 -0.8337 0.0531 0.0960 0.1912 0.6032 0.6651 0.6915 0.8215 0.8325 1.7347 1.8583 3.8527 3.9768 5.3997 5.5212 6.3911 6.5069 7.2759 7.3115 7.4089 7.4297 7.5250 7.5726 7.7299 7.7472 7.8051 7.8137 12.2448 12.3097 12.7336 12.7987 14.7235 14.9702 15.7892 15.8684 k = 0.5000 0.0802 0.4990 ( 2198 PWs) bands (ev): -0.9374 -0.8376 0.0512 0.0921 0.1935 0.6002 0.6614 0.6913 0.8223 0.8322 1.7109 1.8361 3.8289 3.9462 5.4434 5.5615 6.4287 6.5350 7.2778 7.3118 7.4139 7.4363 7.5271 7.5702 7.7578 7.7863 7.8451 7.8655 12.2197 12.2873 12.6698 12.7310 14.7756 15.0305 15.8812 15.9664 k = 0.5000 0.0882 0.4876 ( 2200 PWs) bands (ev): -0.9403 -0.8420 0.0492 0.0879 0.1962 0.5969 0.6573 0.6910 0.8231 0.8320 1.6865 1.8131 3.8020 3.9118 5.4947 5.6083 6.4634 6.5608 7.2792 7.3121 7.4184 7.4414 7.5294 7.5680 7.7851 7.8228 7.9003 7.9273 12.1945 12.2644 12.6050 12.6624 14.8239 15.0881 15.9741 16.0667 k = 0.5000 0.0962 0.4763 ( 2202 PWs) bands (ev): -0.9435 -0.8468 0.0471 0.0833 0.1993 0.5932 0.6532 0.6906 0.8238 0.8320 1.6618 1.7898 3.7724 3.8743 5.5528 5.6610 6.4948 6.5841 7.2802 7.3124 7.4227 7.4454 7.5320 7.5661 7.8147 7.8567 7.9687 7.9982 12.1693 12.2412 12.5399 12.5933 14.8651 15.1390 16.0612 16.1649 k = 0.5000 0.1042 0.4649 ( 2204 PWs) bands (ev): -0.9468 -0.8520 0.0450 0.0785 0.2028 0.5893 0.6490 0.6900 0.8245 0.8321 1.6372 1.7662 3.7404 3.8345 5.6166 5.7189 6.5228 6.6049 7.2809 7.3128 7.4267 7.4484 7.5346 7.5645 7.8475 7.8912 8.0462 8.0773 12.1447 12.2181 12.4751 12.5242 14.8949 15.1773 16.1286 16.2517 k = 0.5000 0.1123 0.4536 ( 2204 PWs) bands (ev): -0.9503 -0.8577 0.0427 0.0736 0.2067 0.5849 0.6449 0.6893 0.8252 0.8326 1.6129 1.7427 3.7066 3.7930 5.6851 5.7811 6.5475 6.6233 7.2815 7.3133 7.4305 7.4506 7.5372 7.5633 7.8839 7.9282 8.1307 8.1635 12.1210 12.1951 12.4111 12.4556 14.9080 15.1941 16.1508 16.3014 k = 0.5000 0.1203 0.4423 ( 2204 PWs) bands (ev): -0.9540 -0.8637 0.0404 0.0686 0.2110 0.5801 0.6408 0.6884 0.8259 0.8332 1.5891 1.7193 3.6715 3.7504 5.7570 5.8467 6.5690 6.6393 7.2819 7.3138 7.4340 7.4522 7.5398 7.5624 7.9244 7.9685 8.2211 8.2558 12.0982 12.1720 12.3487 12.3881 14.8982 15.1780 16.1184 16.2738 k = 0.5000 0.1283 0.4309 ( 2202 PWs) bands (ev): -0.9578 -0.8701 0.0381 0.0635 0.2158 0.5750 0.6370 0.6874 0.8268 0.8340 1.5661 1.6962 3.6356 3.7073 5.8312 5.9147 6.5877 6.6531 7.2822 7.3144 7.4373 7.4535 7.5423 7.5618 7.9693 8.0129 8.3164 8.3531 12.0764 12.1482 12.2886 12.3227 14.8595 15.1190 16.0641 16.1895 k = 0.5000 0.1363 0.4196 ( 2198 PWs) bands (ev): -0.9618 -0.8768 0.0358 0.0585 0.2210 0.5693 0.6335 0.6862 0.8278 0.8350 1.5440 1.6736 3.5992 3.6642 5.9067 5.9839 6.6039 6.6650 7.2825 7.3152 7.4404 7.4545 7.5446 7.5616 8.0192 8.0621 8.4157 8.4544 12.0549 12.1219 12.2315 12.2622 14.7885 15.0155 16.0153 16.0931 k = 0.5000 0.1443 0.4082 ( 2204 PWs) bands (ev): -0.9658 -0.8839 0.0335 0.0534 0.2266 0.5631 0.6302 0.6846 0.8288 0.8359 1.5229 1.6514 3.5629 3.6216 5.9824 6.0535 6.6178 6.6750 7.2828 7.3159 7.4432 7.4553 7.5467 7.5618 8.0745 8.1163 8.5183 8.5585 12.0316 12.0901 12.1763 12.2132 14.6858 14.8759 15.9713 15.9980 k = 0.5000 0.1524 0.3969 ( 2192 PWs) bands (ev): -0.9698 -0.8912 0.0313 0.0487 0.2327 0.5565 0.6276 0.6831 0.8302 0.8372 1.5031 1.6299 3.5270 3.5798 6.0572 6.1225 6.6298 6.6835 7.2833 7.3168 7.4459 7.4560 7.5485 7.5625 8.1357 8.1764 8.6231 8.6647 12.0015 12.0513 12.1250 12.1813 14.5565 14.7126 15.9003 15.9190 k = 0.5000 0.1604 0.3856 ( 2190 PWs) bands (ev): -0.9738 -0.8987 0.0290 0.0440 0.2392 0.5494 0.6252 0.6812 0.8317 0.8384 1.4845 1.6089 3.4918 3.5392 6.1301 6.1897 6.6402 6.6905 7.2839 7.3177 7.4484 7.4567 7.5500 7.5635 8.2032 8.2425 8.7294 8.7719 11.9589 12.0034 12.0886 12.1635 14.4075 14.5361 15.7945 15.8448 k = 0.5000 0.1684 0.3742 ( 2190 PWs) bands (ev): -0.9778 -0.9064 0.0268 0.0394 0.2461 0.5417 0.6232 0.6791 0.8334 0.8397 1.4671 1.5886 3.4576 3.5000 6.2003 6.2545 6.6491 6.6963 7.2847 7.3186 7.4506 7.4574 7.5514 7.5648 8.2772 8.3151 8.8361 8.8791 11.9056 11.9448 12.0714 12.1555 14.2460 14.3536 15.6748 15.7443 k = 0.5000 0.1764 0.3629 ( 2182 PWs) bands (ev): -0.9816 -0.9142 0.0246 0.0352 0.2536 0.5338 0.6218 0.6768 0.8353 0.8411 1.4513 1.5692 3.4247 3.4624 6.2670 6.3160 6.6570 6.7011 7.2857 7.3196 7.4528 7.4581 7.5527 7.5663 8.3582 8.3945 8.9424 8.9855 11.8457 11.8797 12.0674 12.1551 14.0777 14.1702 15.5406 15.6194 k = 0.5000 0.1844 0.3515 ( 2182 PWs) bands (ev): -0.9853 -0.9220 0.0225 0.0311 0.2614 0.5253 0.6207 0.6743 0.8372 0.8424 1.4368 1.5503 3.3933 3.4268 6.3296 6.3737 6.6638 6.7049 7.2870 7.3205 7.4546 7.4588 7.5538 7.5678 8.4461 8.4808 9.0473 9.0900 11.7813 11.8105 12.0727 12.1618 13.9076 13.9895 15.3938 15.4757 k = 0.5000 0.1925 0.3402 ( 2180 PWs) bands (ev): -0.9888 -0.9298 0.0204 0.0274 0.2696 0.5164 0.6200 0.6717 0.8392 0.8438 1.4237 1.5323 3.3636 3.3931 6.3876 6.4271 6.6697 6.7079 7.2885 7.3214 7.4563 7.4595 7.5550 7.5692 8.5411 8.5739 9.1499 9.1918 11.7126 11.7377 12.0858 12.1753 13.7397 13.8141 15.2375 15.3190 k = 0.5000 0.2005 0.3289 ( 2182 PWs) bands (ev): -0.9921 -0.9375 0.0184 0.0239 0.2782 0.5071 0.6197 0.6688 0.8412 0.8451 1.4122 1.5150 3.3358 3.3617 6.4406 6.4758 6.6750 6.7102 7.2903 7.3222 7.4578 7.4602 7.5563 7.5705 8.6427 8.6736 9.2491 9.2897 11.6392 11.6611 12.1068 12.1960 13.5772 13.6464 15.0748 15.1542 k = 0.5000 0.2085 0.3175 ( 2180 PWs) bands (ev): -0.9950 -0.9450 0.0166 0.0207 0.2872 0.4976 0.6198 0.6659 0.8433 0.8465 1.4022 1.4985 3.3100 3.3326 6.4886 6.5196 6.6797 6.7119 7.2923 7.3229 7.4593 7.4610 7.5576 7.5717 8.7507 8.7796 9.3441 9.3829 11.5604 11.5800 12.1357 12.2240 13.4232 13.4884 14.9084 14.9851 k = 0.5000 0.2165 0.3062 ( 2180 PWs) bands (ev): -0.9976 -0.9523 0.0148 0.0179 0.2966 0.4878 0.6202 0.6629 0.8453 0.8478 1.3937 1.4828 3.2864 3.3059 6.5313 6.5585 6.6838 6.7130 7.2945 7.3234 7.4605 7.4617 7.5589 7.5728 8.8642 8.8909 9.4341 9.4704 11.4753 11.4934 12.1727 12.2598 13.2803 13.3419 14.7409 14.8145 k = 0.5000 0.2245 0.2948 ( 2182 PWs) bands (ev): -0.9998 -0.9592 0.0131 0.0153 0.3062 0.4777 0.6210 0.6599 0.8472 0.8491 1.3867 1.4680 3.2650 3.2818 6.5689 6.5924 6.6876 6.7138 7.2969 7.3237 7.4616 7.4625 7.5604 7.5735 8.9824 9.0066 9.5184 9.5518 11.3836 11.4005 12.2179 12.3032 13.1508 13.2086 14.5745 14.6449 k = 0.5000 0.2325 0.2835 ( 2176 PWs) bands (ev): -1.0015 -0.9659 0.0118 0.0132 0.3162 0.4674 0.6221 0.6569 0.8489 0.8503 1.3814 1.4542 3.2460 3.2602 6.6015 6.6216 6.6911 6.7143 7.2995 7.3239 7.4627 7.4632 7.5619 7.5741 9.1037 9.1251 9.5967 9.6264 11.2852 11.3010 12.2710 12.3540 13.0364 13.0899 14.4114 14.4784 k = 0.5000 0.2406 0.2722 ( 2178 PWs) bands (ev): -1.0028 -0.9721 0.0104 0.0113 0.3264 0.4569 0.6234 0.6538 0.8505 0.8514 1.3776 1.4412 3.2295 3.2413 6.6291 6.6458 6.6945 6.7145 7.3021 7.3237 7.4635 7.4638 7.5634 7.5744 9.2259 9.2443 9.6690 9.6944 11.1805 11.1949 12.3313 12.4113 12.9384 12.9869 14.2538 14.3171 k = 0.5000 0.2486 0.2608 ( 2172 PWs) bands (ev): -1.0035 -0.9778 0.0093 0.0098 0.3370 0.4463 0.6251 0.6508 0.8519 0.8525 1.3753 1.4293 3.2156 3.2251 6.6521 6.6653 6.6979 6.7147 7.3048 7.3234 7.4643 7.4645 7.5649 7.5746 9.3460 9.3607 9.7362 9.7566 11.0710 11.0837 12.3971 12.4732 12.8578 12.9004 14.1046 14.1636 k = 0.5000 0.2566 0.2495 ( 2168 PWs) bands (ev): -1.0036 -0.9830 0.0084 0.0086 0.3477 0.4356 0.6269 0.6477 0.8531 0.8534 1.3746 1.4184 3.2042 3.2117 6.6703 6.6798 6.7020 6.7149 7.3075 7.3227 7.4649 7.4650 7.5664 7.5744 9.4586 9.4691 9.8004 9.8149 10.9595 10.9700 12.4655 12.5362 12.7952 12.8310 13.9675 14.0210 k = 0.5000 0.2646 0.2381 ( 2166 PWs) bands (ev): -1.0032 -0.9877 0.0076 0.0077 0.3585 0.4246 0.6290 0.6448 0.8540 0.8542 1.3753 1.4085 3.1955 3.2010 6.6837 6.6891 6.7070 6.7156 7.3101 7.3217 7.4654 7.4655 7.5679 7.5740 9.5561 9.5620 9.8639 9.8723 10.8505 10.8587 12.5313 12.5934 12.7524 12.7801 13.8480 13.8939 k = 0.5000 0.2726 0.2268 ( 2170 PWs) bands (ev): -1.0022 -0.9919 0.0070 0.0070 0.3694 0.4136 0.6313 0.6418 0.8546 0.8546 1.3775 1.3998 3.1895 3.1931 6.6923 6.6941 6.7120 6.7168 7.3125 7.3204 7.4657 7.4657 7.5692 7.5734 9.6293 9.6315 9.9267 9.9299 10.7525 10.7580 12.5857 12.6311 12.7345 12.7504 13.7538 13.7886 k = 0.5000 0.2807 0.2155 ( 2182 PWs) bands (ev): -1.0006 -0.9954 0.0065 0.0065 0.3803 0.4024 0.6336 0.6389 0.8548 0.8548 1.3810 1.3922 3.1862 3.1880 6.6964 6.6966 6.7159 6.7179 7.3147 7.3187 7.4658 7.4658 7.5704 7.5726 9.6726 9.6731 9.9787 9.9792 10.6798 10.6827 12.6186 12.6395 12.7406 12.7436 13.6950 13.7142 k = 0.5000 0.2887 0.2041 ( 2186 PWs) bands (ev): -0.9983 -0.9983 0.0063 0.0063 0.3913 0.3913 0.6361 0.6361 0.8549 0.8549 1.3859 1.3859 3.1857 3.1857 6.6975 6.6975 6.7179 6.7179 7.3168 7.3168 7.4658 7.4658 7.5715 7.5715 9.6867 9.6867 9.9999 9.9999 10.6527 10.6527 12.6331 12.6331 12.7462 12.7462 13.6810 13.6810 k = 0.5000 0.2887 0.2041 ( 2186 PWs) bands (ev): -0.9983 -0.9983 0.0063 0.0063 0.3913 0.3913 0.6361 0.6361 0.8549 0.8549 1.3859 1.3859 3.1857 3.1857 6.6975 6.6975 6.7179 6.7179 7.3168 7.3168 7.4658 7.4658 7.5715 7.5715 9.6867 9.6867 9.9999 9.9999 10.6527 10.6527 12.6331 12.6331 12.7462 12.7462 13.6810 13.6810 k = 0.4960 0.2863 0.2173 ( 2182 PWs) bands (ev): -1.0006 -0.9954 0.0065 0.0065 0.3802 0.4025 0.6335 0.6389 0.8548 0.8548 1.3809 1.3922 3.1862 3.1881 6.6965 6.6965 6.7159 6.7179 7.3147 7.3187 7.4658 7.4658 7.5704 7.5726 9.6725 9.6728 9.9787 9.9787 10.6801 10.6830 12.6185 12.6394 12.7408 12.7432 13.6952 13.7146 k = 0.4919 0.2840 0.2305 ( 2170 PWs) bands (ev): -1.0022 -0.9918 0.0070 0.0070 0.3693 0.4137 0.6312 0.6418 0.8546 0.8547 1.3774 1.3999 3.1895 3.1932 6.6929 6.6933 6.7122 6.7167 7.3125 7.3204 7.4657 7.4657 7.5692 7.5734 9.6297 9.6297 9.9274 9.9280 10.7535 10.7590 12.5859 12.6301 12.7371 12.7481 13.7547 13.7897 k = 0.4879 0.2817 0.2436 ( 2170 PWs) bands (ev): -1.0032 -0.9877 0.0076 0.0077 0.3583 0.4248 0.6290 0.6448 0.8539 0.8542 1.3752 1.4087 3.1956 3.2012 6.6854 6.6864 6.7081 6.7150 7.3100 7.3217 7.4654 7.4654 7.5678 7.5740 9.5565 9.5578 9.8667 9.8688 10.8520 10.8598 12.5337 12.5916 12.7583 12.7732 13.8500 13.8960 k = 0.4839 0.2794 0.2568 ( 2170 PWs) bands (ev): -1.0037 -0.9829 0.0083 0.0086 0.3475 0.4358 0.6269 0.6478 0.8530 0.8536 1.3745 1.4186 3.2044 3.2120 6.6735 6.6745 6.7046 6.7137 7.3074 7.3227 7.4650 7.4650 7.5664 7.5744 9.4585 9.4616 9.8068 9.8108 10.9600 10.9695 12.4737 12.5372 12.8020 12.8169 13.9708 14.0245 k = 0.4798 0.2770 0.2700 ( 2178 PWs) bands (ev): -1.0035 -0.9777 0.0092 0.0098 0.3366 0.4466 0.6250 0.6508 0.8516 0.8527 1.3753 1.4296 3.2159 3.2255 6.6568 6.6573 6.7019 6.7127 7.3047 7.3233 7.4643 7.4643 7.5648 7.5745 9.3442 9.3492 9.7483 9.7542 11.0669 11.0771 12.4181 12.4829 12.8613 12.8756 14.1096 14.1688 k = 0.4758 0.2747 0.2831 ( 2179 PWs) bands (ev): -1.0028 -0.9719 0.0104 0.0114 0.3261 0.4572 0.6234 0.6539 0.8500 0.8518 1.3777 1.4417 3.2300 3.2419 6.6352 6.6353 6.6996 6.7119 7.3020 7.3237 7.4636 7.4636 7.5633 7.5744 9.2213 9.2281 9.6890 9.6966 11.1642 11.1733 12.3772 12.4400 12.9332 12.9468 14.2610 14.3246 k = 0.4718 0.2724 0.2963 ( 2181 PWs) bands (ev): -1.0015 -0.9656 0.0118 0.0133 0.3158 0.4677 0.6220 0.6570 0.8481 0.8509 1.3815 1.4547 3.2467 3.2610 6.6081 6.6090 6.6973 6.7113 7.2993 7.3238 7.4628 7.4629 7.5618 7.5740 9.0951 9.1034 9.6276 9.6367 11.2440 11.2491 12.3609 12.4177 13.0158 13.0288 14.4211 14.4888 k = 0.4677 0.2701 0.3095 ( 2183 PWs) bands (ev): -0.9997 -0.9590 0.0132 0.0155 0.3058 0.4781 0.6210 0.6600 0.8460 0.8500 1.3870 1.4686 3.2659 3.2828 6.5757 6.5775 6.6951 6.7106 7.2968 7.3237 7.4620 7.4620 7.5604 7.5734 8.9689 8.9786 9.5638 9.5742 11.2969 11.2989 12.3769 12.4237 13.1079 13.1202 14.5871 14.6589 k = 0.4637 0.2677 0.3226 ( 2187 PWs) bands (ev): -0.9975 -0.9519 0.0148 0.0180 0.2961 0.4881 0.6202 0.6630 0.8436 0.8492 1.3940 1.4835 3.2875 3.3072 6.5378 6.5408 6.6928 6.7098 7.2944 7.3233 7.4610 7.4610 7.5591 7.5725 8.8450 8.8560 9.4975 9.5091 11.3135 11.3252 12.4286 12.4623 13.2083 13.2199 14.7565 14.8327 k = 0.4597 0.2654 0.3358 ( 2183 PWs) bands (ev): -0.9949 -0.9446 0.0166 0.0209 0.2868 0.4979 0.6200 0.6660 0.8410 0.8485 1.4026 1.4993 3.3113 3.3342 6.4943 6.4988 6.6905 6.7090 7.2922 7.3227 7.4599 7.4600 7.5579 7.5713 8.7249 8.7372 9.4292 9.4418 11.3021 11.3238 12.5128 12.5323 13.3161 13.3268 14.9264 15.0080 k = 0.4556 0.2631 0.3490 ( 2179 PWs) bands (ev): -0.9919 -0.9371 0.0185 0.0242 0.2779 0.5073 0.6201 0.6690 0.8383 0.8479 1.4127 1.5159 3.3373 3.3636 6.4448 6.4511 6.6882 6.7081 7.2902 7.3220 7.4588 7.4589 7.5569 7.5699 8.6100 8.6234 9.3594 9.3730 11.2694 11.3001 12.6226 12.6284 13.4303 13.4400 15.0939 15.1818 k = 0.4516 0.2607 0.3622 ( 2181 PWs) bands (ev): -0.9886 -0.9294 0.0204 0.0278 0.2694 0.5163 0.6206 0.6717 0.8354 0.8473 1.4244 1.5333 3.3653 3.3953 6.3893 6.3977 6.6857 6.7070 7.2886 7.3211 7.4576 7.4577 7.5561 7.5682 8.5010 8.5156 9.2885 9.3030 11.2227 11.2606 12.7436 12.7507 13.5501 13.5587 15.2550 15.3505 k = 0.4476 0.2584 0.3753 ( 2184 PWs) bands (ev): -0.9850 -0.9217 0.0224 0.0317 0.2613 0.5248 0.6216 0.6743 0.8323 0.8469 1.4375 1.5513 3.3952 3.4292 6.3279 6.3388 6.6832 6.7058 7.2872 7.3200 7.4563 7.4564 7.5556 7.5663 8.3988 8.4145 9.2170 9.2324 11.1672 11.2108 12.8721 12.8914 13.6748 13.6820 15.4046 15.5088 k = 0.4435 0.2561 0.3885 ( 2184 PWs) bands (ev): -0.9812 -0.9139 0.0244 0.0360 0.2538 0.5328 0.6232 0.6768 0.8292 0.8467 1.4520 1.5702 3.4267 3.4651 6.2608 6.2748 6.6806 6.7046 7.2861 7.3189 7.4548 7.4549 7.5553 7.5641 8.3038 8.3205 9.1453 9.1615 11.1069 11.1549 13.0092 13.0404 13.8038 13.8094 15.5357 15.6485 k = 0.4395 0.2538 0.4017 ( 2187 PWs) bands (ev): -0.9773 -0.9062 0.0264 0.0406 0.2467 0.5402 0.6253 0.6790 0.8260 0.8467 1.4679 1.5896 3.4595 3.5029 6.1884 6.2059 6.6780 6.7032 7.2852 7.3176 7.4532 7.4533 7.5554 7.5617 8.2164 8.2340 9.0738 9.0910 11.0442 11.0957 13.1514 13.1949 13.9364 13.9401 15.6398 15.7582 k = 0.4355 0.2514 0.4148 ( 2193 PWs) bands (ev): -0.9732 -0.8987 0.0284 0.0454 0.2401 0.5468 0.6280 0.6811 0.8228 0.8468 1.4851 1.6097 3.4935 3.5422 6.1114 6.1329 6.6755 6.7018 7.2847 7.3162 7.4514 7.4515 7.5558 7.5590 8.1367 8.1549 9.0029 9.0209 10.9805 11.0348 13.2959 13.3525 14.0720 14.0734 15.7086 15.8240 k = 0.4315 0.2491 0.4280 ( 2189 PWs) bands (ev): -0.9691 -0.8914 0.0305 0.0506 0.2341 0.5529 0.6315 0.6830 0.8197 0.8472 1.5036 1.6303 3.5283 3.5829 6.0306 6.0568 6.6730 6.7004 7.2845 7.3148 7.4495 7.4496 7.5562 7.5567 8.0646 8.0832 8.9329 8.9518 10.9170 10.9736 13.4402 13.5114 14.2088 14.2101 15.7381 15.8379 k = 0.4274 0.2468 0.4412 ( 2198 PWs) bands (ev): -0.9650 -0.8843 0.0325 0.0559 0.2286 0.5580 0.6355 0.6847 0.8164 0.8476 1.5231 1.6514 3.5635 3.6245 5.9472 5.9785 6.6705 6.6989 7.2845 7.3132 7.4473 7.4474 7.5531 7.5579 7.9999 8.0185 8.8639 8.8838 10.8543 10.9127 13.5815 13.6694 14.3454 14.3500 15.7323 15.8054 k = 0.4234 0.2444 0.4543 ( 2198 PWs) bands (ev): -0.9609 -0.8776 0.0345 0.0614 0.2239 0.5625 0.6402 0.6862 0.8134 0.8483 1.5436 1.6728 3.5987 3.6666 5.8623 5.8993 6.6681 6.6974 7.2848 7.3115 7.4447 7.4451 7.5499 7.5597 7.9424 7.9606 8.7964 8.8171 10.7927 10.8527 13.7170 13.8241 14.4826 14.4911 15.7022 15.7431 k = 0.4194 0.2421 0.4675 ( 2196 PWs) bands (ev): -0.9568 -0.8713 0.0364 0.0670 0.2198 0.5663 0.6453 0.6875 0.8104 0.8492 1.5648 1.6944 3.6334 3.7088 5.7773 5.8207 6.6659 6.6959 7.2852 7.3096 7.4418 7.4427 7.5465 7.5619 7.8917 7.9089 8.7304 8.7522 10.7324 10.7939 13.8429 13.9723 14.6195 14.6326 15.6608 15.6678 k = 0.4153 0.2398 0.4807 ( 2196 PWs) bands (ev): -0.9529 -0.8654 0.0383 0.0725 0.2164 0.5694 0.6509 0.6886 0.8075 0.8503 1.5866 1.7160 3.6670 3.7505 5.6938 5.7442 6.6638 6.6945 7.2858 7.3076 7.4384 7.4401 7.5430 7.5646 7.8475 7.8630 8.6661 8.6890 10.6738 10.7364 13.9544 14.1090 14.7549 14.7735 15.5939 15.6208 k = 0.4113 0.2375 0.4938 ( 2186 PWs) bands (ev): -0.9490 -0.8599 0.0401 0.0781 0.2138 0.5720 0.6568 0.6897 0.8049 0.8515 1.6087 1.7375 3.6988 3.7909 5.6135 5.6714 6.6620 6.6931 7.2865 7.3054 7.4346 7.4376 7.5395 7.5679 7.8094 7.8225 8.6038 8.6277 10.6167 10.6804 14.0459 14.2271 14.8874 14.9123 15.5343 15.5934 k = 0.4073 0.2351 0.5070 ( 2185 PWs) bands (ev): -0.9454 -0.8550 0.0418 0.0833 0.2119 0.5741 0.6628 0.6905 0.8022 0.8527 1.6307 1.7584 3.7283 3.8293 5.5381 5.6039 6.6604 6.6919 7.2870 7.3028 7.4302 7.4348 7.5358 7.5716 7.7769 7.7868 8.5435 8.5686 10.5612 10.6259 14.1114 14.3167 15.0156 15.0473 15.5025 15.5888 k = 0.4032 0.2328 0.5202 ( 2187 PWs) bands (ev): -0.9419 -0.8507 0.0433 0.0881 0.2108 0.5757 0.6688 0.6911 0.7996 0.8540 1.6522 1.7784 3.7547 3.8649 5.4695 5.5434 6.6590 6.6908 7.2874 7.3000 7.4254 7.4320 7.5321 7.5757 7.7496 7.7554 8.4854 8.5117 10.5073 10.5729 14.1466 14.3673 15.1385 15.1761 15.5099 15.6144 k = 0.3992 0.2305 0.5334 ( 2190 PWs) bands (ev): -0.9387 -0.8469 0.0447 0.0925 0.2105 0.5768 0.6748 0.6915 0.7971 0.8553 1.6728 1.7973 3.7775 3.8965 5.4096 5.4914 6.6580 6.6899 7.2876 7.2969 7.4203 7.4293 7.5285 7.5802 7.7271 7.7281 8.4297 8.4572 10.4549 10.5214 14.1506 14.3743 15.2566 15.2967 15.5598 15.6725 k = 0.3952 0.2281 0.5465 ( 2184 PWs) bands (ev): -0.9356 -0.8436 0.0460 0.0964 0.2111 0.5775 0.6809 0.6919 0.7949 0.8566 1.6920 1.8145 3.7962 3.9235 5.3602 5.4495 6.6573 6.6892 7.2875 7.2937 7.4151 7.4266 7.5250 7.5851 7.7047 7.7090 8.3764 8.4052 10.4040 10.4713 14.1264 14.3425 15.3723 15.4089 15.6432 15.7586 k = 0.3911 0.2258 0.5597 ( 2185 PWs) bands (ev): -0.9328 -0.8409 0.0471 0.0996 0.2126 0.5778 0.6868 0.6921 0.7926 0.8579 1.7091 1.8295 3.8108 3.9451 5.3230 5.4188 6.6571 6.6888 7.2868 7.2901 7.4100 7.4239 7.5216 7.5902 7.6847 7.6949 8.3256 8.3557 10.3545 10.4226 14.0797 14.2825 15.4863 15.5140 15.7461 15.8631 k = 0.3871 0.2235 0.5729 ( 2189 PWs) bands (ev): -0.9303 -0.8388 0.0481 0.1022 0.2147 0.5777 0.6922 0.6924 0.7904 0.8591 1.7235 1.8416 3.8215 3.9612 5.2992 5.3999 6.6573 6.6886 7.2854 7.2863 7.4053 7.4214 7.5184 7.5950 7.6684 7.6844 8.2774 8.3088 10.3064 10.3751 14.0167 14.2045 15.5967 15.6130 15.8561 15.9747 k = 0.3831 0.2212 0.5860 ( 2189 PWs) bands (ev): -0.9281 -0.8372 0.0490 0.1041 0.2176 0.5771 0.6923 0.6979 0.7883 0.8602 1.7346 1.8504 3.8290 3.9720 5.2894 5.3932 6.6580 6.6889 7.2825 7.2834 7.4013 7.4190 7.5153 7.5991 7.6559 7.6770 8.2321 8.2647 10.2595 10.3290 13.9426 14.1160 15.7010 15.7059 15.9636 16.0829 k = 0.3790 0.2188 0.5992 ( 2191 PWs) bands (ev): -0.9261 -0.8362 0.0497 0.1054 0.2210 0.5762 0.6923 0.7032 0.7862 0.8611 1.7414 1.8550 3.8344 3.9784 5.2935 5.3984 6.6593 6.6895 7.2785 7.2806 7.3981 7.4167 7.5124 7.6013 7.6483 7.6724 8.1896 8.2235 10.2138 10.2839 13.8616 14.0220 15.7916 15.7968 16.0608 16.1784 k = 0.3750 0.2165 0.6124 ( 2201 PWs) bands (ev): -0.9245 -0.8358 0.0502 0.1061 0.2247 0.5747 0.6921 0.7081 0.7840 0.8618 1.7435 1.8549 3.8391 3.9822 5.3108 5.4151 6.6611 6.6905 7.2745 7.2771 7.3958 7.4146 7.5096 7.6003 7.6462 7.6703 8.1501 8.1851 10.1692 10.2400 13.7765 13.9256 15.8688 15.8820 16.1419 16.2547 k = 0.6250-0.0722 0.4082 ( 2201 PWs) bands (ev): -0.9245 -0.8358 0.0502 0.1061 0.2247 0.5747 0.6921 0.7081 0.7840 0.8618 1.7435 1.8549 3.8391 3.9822 5.3108 5.4151 6.6611 6.6905 7.2745 7.2771 7.3958 7.4146 7.5096 7.6003 7.6462 7.6703 8.1501 8.1851 10.1692 10.2400 13.7765 13.9256 15.8688 15.8820 16.1419 16.2547 k = 0.6181-0.0842 0.4082 ( 2191 PWs) bands (ev): -0.9220 -0.8358 0.0512 0.1068 0.2322 0.5720 0.6921 0.7167 0.7805 0.8632 1.7406 1.8484 3.8482 3.9869 5.3571 5.4582 6.6655 6.6933 7.2677 7.2704 7.3932 7.4113 7.5052 7.5962 7.6480 7.6690 8.0860 8.1229 10.0918 10.1637 13.6259 13.7583 15.9947 16.0201 16.2699 16.3728 k = 0.6111-0.0962 0.4082 ( 2191 PWs) bands (ev): -0.9196 -0.8362 0.0522 0.1068 0.2404 0.5686 0.6921 0.7253 0.7766 0.8643 1.7340 1.8383 3.8574 3.9903 5.4148 5.5117 6.6707 6.6970 7.2604 7.2630 7.3911 7.4083 7.5006 7.5923 7.6499 7.6680 8.0243 8.0634 10.0113 10.0839 13.4741 13.5924 16.1228 16.1597 16.4044 16.4996 k = 0.6042-0.1083 0.4082 ( 2199 PWs) bands (ev): -0.9172 -0.8371 0.0532 0.1062 0.2493 0.5647 0.6922 0.7338 0.7726 0.8652 1.7246 1.8251 3.8662 3.9920 5.4833 5.5752 6.6770 6.7015 7.2528 7.2551 7.3895 7.4056 7.4957 7.5887 7.6518 7.6672 7.9651 8.0068 9.9272 10.0003 13.3246 13.4310 16.2526 16.3005 16.5432 16.6323 k = 0.5972-0.1203 0.4082 ( 2199 PWs) bands (ev): -0.9149 -0.8384 0.0543 0.1053 0.2592 0.5605 0.6924 0.7425 0.7685 0.8660 1.7130 1.8096 3.8741 3.9918 5.5618 5.6481 6.6843 6.7071 7.2448 7.2467 7.3884 7.4033 7.4905 7.5856 7.6536 7.6666 7.9088 7.9535 9.8392 9.9124 13.1800 13.2761 16.3839 16.4418 16.6850 16.7692 k = 0.5903-0.1323 0.4082 ( 2193 PWs) bands (ev): -0.9126 -0.8399 0.0555 0.1041 0.2698 0.5559 0.6928 0.7511 0.7644 0.8668 1.7000 1.7924 3.8809 3.9898 5.6492 5.7297 6.6927 6.7135 7.2366 7.2380 7.3879 7.4015 7.4849 7.5828 7.6550 7.6661 7.8559 7.9037 9.7473 9.8202 13.0422 13.1293 16.5159 16.5831 16.8286 16.9088 k = 0.5833-0.1443 0.4082 ( 2189 PWs) bands (ev): -0.9102 -0.8418 0.0568 0.1025 0.2812 0.5508 0.6933 0.7581 0.7618 0.8674 1.6861 1.7739 3.8864 3.9862 5.7441 5.8190 6.7021 6.7207 7.2280 7.2290 7.3878 7.4003 7.4788 7.5802 7.6554 7.6655 7.8070 7.8578 9.6514 9.7236 12.9128 12.9917 16.6480 16.7235 16.9730 17.0498 k = 0.5764-0.1564 0.4082 ( 2185 PWs) bands (ev): -0.9079 -0.8440 0.0581 0.1007 0.2931 0.5451 0.6939 0.7551 0.7690 0.8677 1.6718 1.7548 3.8908 3.9813 5.8451 5.9147 6.7124 6.7287 7.2192 7.2198 7.3883 7.3997 7.4719 7.5773 7.6539 7.6645 7.7636 7.8163 9.5517 9.6228 12.7930 12.8642 16.7793 16.8623 17.1174 17.1912 k = 0.5694-0.1684 0.4082 ( 2185 PWs) bands (ev): -0.9055 -0.8465 0.0594 0.0987 0.3055 0.5388 0.6946 0.7508 0.7773 0.8677 1.6577 1.7353 3.8942 3.9755 5.9506 6.0154 6.7236 6.7372 7.2099 7.2102 7.3893 7.3997 7.4643 7.5734 7.6483 7.6631 7.7287 7.7797 9.4486 9.5181 12.6834 12.7474 16.9090 16.9984 17.2607 17.3319 k = 0.5625-0.1804 0.4082 ( 2193 PWs) bands (ev): -0.9031 -0.8492 0.0607 0.0965 0.3183 0.5318 0.6954 0.7463 0.7856 0.8673 1.6441 1.7159 3.8968 3.9690 6.0589 6.1197 6.7358 6.7462 7.2003 7.2005 7.3907 7.4003 7.4560 7.5670 7.6362 7.6605 7.7064 7.7486 9.3430 9.4104 12.5846 12.6417 17.0360 17.1304 17.4021 17.4706 k = 0.5556-0.1925 0.4082 ( 2193 PWs) bands (ev): -0.9006 -0.8520 0.0622 0.0942 0.3315 0.5243 0.6964 0.7419 0.7937 0.8668 1.6316 1.6971 3.8988 3.9622 6.1681 6.2257 6.7489 6.7556 7.1904 7.1906 7.3925 7.4018 7.4473 7.5552 7.6212 7.6563 7.6964 7.7241 9.2360 9.3008 12.4969 12.5473 17.1592 17.2568 17.5401 17.6060 k = 0.5486-0.2045 0.4082 ( 2195 PWs) bands (ev): -0.8980 -0.8550 0.0637 0.0919 0.3451 0.5161 0.6975 0.7375 0.8016 0.8658 1.6204 1.6791 3.9005 3.9553 6.2759 6.3311 6.7629 6.7653 7.1801 7.1805 7.3942 7.4040 7.4391 7.5361 7.6109 7.6496 7.6929 7.7067 9.1292 9.1907 12.4204 12.4643 17.2770 17.3756 17.6734 17.7363 k = 0.5417-0.2165 0.4082 ( 2195 PWs) bands (ev): -0.8953 -0.8581 0.0652 0.0896 0.3588 0.5072 0.6989 0.7333 0.8092 0.8644 1.6109 1.6623 3.9019 3.9484 6.3796 6.4334 6.7751 6.7780 7.1696 7.1704 7.3951 7.4071 7.4326 7.5128 7.6064 7.6410 7.6922 7.6961 9.0247 9.0822 12.3551 12.3925 17.3879 17.4847 17.8002 17.8595 k = 0.5347-0.2285 0.4082 ( 2193 PWs) bands (ev): -0.8925 -0.8612 0.0669 0.0873 0.3727 0.4977 0.7005 0.7292 0.8165 0.8626 1.6032 1.6469 3.9034 3.9418 6.4759 6.5289 6.7853 6.7944 7.1588 7.1601 7.3941 7.4106 7.4298 7.4893 7.6054 7.6321 7.6903 7.6927 8.9254 8.9779 12.3008 12.3318 17.4900 17.5812 17.9182 17.9727 k = 0.5278-0.2406 0.4082 ( 2197 PWs) bands (ev): -0.8897 -0.8645 0.0686 0.0850 0.3865 0.4874 0.7023 0.7253 0.8233 0.8603 1.5975 1.6329 3.9051 3.9355 6.5609 6.6130 6.7970 6.8125 7.1478 7.1498 7.3911 7.4138 7.4312 7.4685 7.6065 7.6247 7.6874 7.6934 8.8350 8.8810 12.2573 12.2820 17.5812 17.6626 18.0246 18.0727 k = 0.5208-0.2526 0.4082 ( 2195 PWs) bands (ev): -0.8867 -0.8677 0.0704 0.0827 0.4003 0.4765 0.7043 0.7216 0.8297 0.8576 1.5940 1.6209 3.9071 3.9298 6.6303 6.6785 6.8126 6.8325 7.1374 7.1398 7.3881 7.4145 7.4354 7.4534 7.6085 7.6195 7.6863 7.6939 8.7581 8.7957 12.2244 12.2429 17.6591 17.7260 18.1159 18.1554 k = 0.5139-0.2646 0.4082 ( 2200 PWs) bands (ev): -0.8838 -0.8711 0.0723 0.0805 0.4139 0.4650 0.7066 0.7181 0.8356 0.8542 1.5927 1.6108 3.9095 3.9245 6.6810 6.7181 6.8349 6.8526 7.1281 7.1305 7.3869 7.4098 7.4402 7.4466 7.6109 7.6165 7.6866 7.6936 8.6998 8.7269 12.2020 12.2143 17.7212 17.7689 18.1881 18.2165 k = 0.5069-0.2766 0.4082 ( 2200 PWs) bands (ev): -0.8807 -0.8743 0.0742 0.0783 0.4273 0.4529 0.7091 0.7148 0.8411 0.8504 1.5938 1.6029 3.9124 3.9199 6.7134 6.7328 6.8581 6.8677 7.1218 7.1233 7.3886 7.4014 7.4440 7.4458 7.6130 7.6152 7.6881 7.6924 8.6653 8.6796 12.1898 12.1959 17.7650 17.7899 18.2369 18.2519 k = 0.5000-0.2887 0.4082 ( 2200 PWs) bands (ev): -0.8775 -0.8775 0.0762 0.0762 0.4403 0.4403 0.7118 0.7118 0.8460 0.8460 1.5972 1.5972 3.9158 3.9158 6.7301 6.7301 6.8707 6.8707 7.1200 7.1200 7.3936 7.3936 7.4458 7.4458 7.6143 7.6143 7.6903 7.6903 8.6583 8.6583 12.1878 12.1878 17.7884 17.7884 18.2588 18.2588 Writing output data file CdCuSb.save init_run : 1.34s CPU 0.79s WALL ( 1 calls) electrons : 216.11s CPU 122.39s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.15s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 216.10s CPU 122.38s 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 : 0.02s CPU 0.01s WALL ( 1 calls) newd : 0.36s CPU 0.20s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.23s WALL ( 337 calls) cegterg : 195.15s CPU 109.93s WALL ( 345 calls) Called by sum_band: Called by *egterg: h_psi : 125.04s CPU 69.07s WALL ( 6220 calls) s_psi : 5.60s CPU 3.09s WALL ( 6220 calls) g_psi : 0.14s CPU 0.09s WALL ( 5538 calls) cdiaghg : 68.80s CPU 39.81s WALL ( 5875 calls) cegterg:over : 5.40s CPU 2.98s WALL ( 5538 calls) cegterg:upda : 3.38s CPU 1.99s WALL ( 5538 calls) cegterg:last : 1.80s CPU 1.05s WALL ( 1021 calls) cdiaghg:chol : 3.42s CPU 2.11s WALL ( 5875 calls) cdiaghg:inve : 1.89s CPU 1.10s WALL ( 5875 calls) cdiaghg:para : 3.66s CPU 2.11s WALL ( 11750 calls) Called by h_psi: h_psi:vloc : 112.13s CPU 62.14s WALL ( 6220 calls) h_psi:vnl : 12.78s CPU 6.84s WALL ( 6220 calls) add_vuspsi : 8.18s CPU 4.24s WALL ( 6220 calls) General routines calbec : 4.54s CPU 2.57s WALL ( 6220 calls) fft : 0.08s CPU 0.04s WALL ( 19 calls) ffts : 0.02s CPU 0.01s WALL ( 4 calls) fftw : 103.69s CPU 57.28s WALL ( 513372 calls) interpolate : 0.03s CPU 0.02s WALL ( 4 calls) davcio : 0.29s CPU 0.34s WALL ( 674 calls) Parallel routines fft_scatter : 43.61s CPU 24.25s WALL ( 513395 calls) PWSCF : 3m47.64s CPU 2m27.21s WALL This run was terminated on: 15:44:35 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=