Program PWSCF v.5.4.0 starts on 15Mar2017 at 12:47: 5 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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: ./MgAgAs.save/ file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 25 15 4 725 342 51 Max 26 16 5 730 354 57 Sum 1843 1135 313 52345 25101 3839 bravais-lattice index = 14 lattice parameter (alat) = 8.3381 a.u. unit-cell volume = 409.9117 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.338126 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd 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 1237 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 As 5.00 74.92160 As( 1.00) Mg 10.00 24.30500 Mg( 1.00) Ag 11.00 107.86820 Ag( 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 0.0686274), 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 0.3431372), 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 0.4313726), 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 0.0454545 0.0454546), 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 0.0795454 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 0.1704545 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 0.4545454 0.4545454), 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 0.5725806), wk = 0.0029674 k( 218) = ( 0.5766129 0.3467742 0.5766129), wk = 0.0029674 k( 219) = ( 0.5806452 0.3387097 0.5806452), wk = 0.0029674 k( 220) = ( 0.5846774 0.3306452 0.5846774), wk = 0.0029674 k( 221) = ( 0.5887097 0.3225806 0.5887097), wk = 0.0029674 k( 222) = ( 0.5927419 0.3145161 0.5927419), wk = 0.0029674 k( 223) = ( 0.5967742 0.3064516 0.5967742), wk = 0.0029674 k( 224) = ( 0.6008064 0.2983871 0.6008064), wk = 0.0029674 k( 225) = ( 0.6048387 0.2903226 0.6048387), wk = 0.0029674 k( 226) = ( 0.6088710 0.2822581 0.6088710), wk = 0.0029674 k( 227) = ( 0.6129032 0.2741935 0.6129032), wk = 0.0029674 k( 228) = ( 0.6169355 0.2661290 0.6169355), wk = 0.0029674 k( 229) = ( 0.6209677 0.2580645 0.6209677), wk = 0.0029674 k( 230) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029674 k( 231) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029674 k( 232) = ( 0.6180556 0.2500000 0.6319444), wk = 0.0029674 k( 233) = ( 0.6111111 0.2500000 0.6388889), wk = 0.0029674 k( 234) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0029674 k( 235) = ( 0.5972222 0.2500000 0.6527778), wk = 0.0029674 k( 236) = ( 0.5902778 0.2500000 0.6597222), wk = 0.0029674 k( 237) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0029674 k( 238) = ( 0.5763889 0.2500000 0.6736111), wk = 0.0029674 k( 239) = ( 0.5694444 0.2500000 0.6805556), wk = 0.0029674 k( 240) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0029674 k( 241) = ( 0.5555556 0.2500000 0.6944444), wk = 0.0029674 k( 242) = ( 0.5486111 0.2500000 0.7013889), wk = 0.0029674 k( 243) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0029674 k( 244) = ( 0.5347222 0.2500000 0.7152778), wk = 0.0029674 k( 245) = ( 0.5277778 0.2500000 0.7222222), wk = 0.0029674 k( 246) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0029674 k( 247) = ( 0.5138889 0.2500000 0.7361111), wk = 0.0029674 k( 248) = ( 0.5069444 0.2500000 0.7430556), wk = 0.0029674 k( 249) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029674 k( 250) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029674 k( 251) = ( 0.5000000 0.2569444 0.7430556), wk = 0.0029674 k( 252) = ( 0.5000000 0.2638889 0.7361111), wk = 0.0029674 k( 253) = ( 0.5000000 0.2708333 0.7291667), wk = 0.0029674 k( 254) = ( 0.5000000 0.2777778 0.7222222), wk = 0.0029674 k( 255) = ( 0.5000000 0.2847222 0.7152778), wk = 0.0029674 k( 256) = ( 0.5000000 0.2916667 0.7083333), wk = 0.0029674 k( 257) = ( 0.5000000 0.2986111 0.7013889), wk = 0.0029674 k( 258) = ( 0.5000000 0.3055556 0.6944444), wk = 0.0029674 k( 259) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0029674 k( 260) = ( 0.5000000 0.3194444 0.6805556), wk = 0.0029674 k( 261) = ( 0.5000000 0.3263889 0.6736111), wk = 0.0029674 k( 262) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0029674 k( 263) = ( 0.5000000 0.3402778 0.6597222), wk = 0.0029674 k( 264) = ( 0.5000000 0.3472222 0.6527778), wk = 0.0029674 k( 265) = ( 0.5000000 0.3541667 0.6458333), wk = 0.0029674 k( 266) = ( 0.5000000 0.3611111 0.6388889), wk = 0.0029674 k( 267) = ( 0.5000000 0.3680556 0.6319444), wk = 0.0029674 k( 268) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0029674 k( 269) = ( 0.5000000 0.3819444 0.6180556), wk = 0.0029674 k( 270) = ( 0.5000000 0.3888889 0.6111111), wk = 0.0029674 k( 271) = ( 0.5000000 0.3958333 0.6041667), wk = 0.0029674 k( 272) = ( 0.5000000 0.4027778 0.5972222), wk = 0.0029674 k( 273) = ( 0.5000000 0.4097222 0.5902778), wk = 0.0029674 k( 274) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0029674 k( 275) = ( 0.5000000 0.4236111 0.5763889), wk = 0.0029674 k( 276) = ( 0.5000000 0.4305556 0.5694444), wk = 0.0029674 k( 277) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0029674 k( 278) = ( 0.5000000 0.4444444 0.5555556), wk = 0.0029674 k( 279) = ( 0.5000000 0.4513889 0.5486111), wk = 0.0029674 k( 280) = ( 0.5000000 0.4583333 0.5416667), wk = 0.0029674 k( 281) = ( 0.5000000 0.4652778 0.5347222), wk = 0.0029674 k( 282) = ( 0.5000000 0.4722222 0.5277778), wk = 0.0029674 k( 283) = ( 0.5000000 0.4791667 0.5208333), wk = 0.0029674 k( 284) = ( 0.5000000 0.4861111 0.5138889), wk = 0.0029674 k( 285) = ( 0.5000000 0.4930556 0.5069444), wk = 0.0029674 k( 286) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 287) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 288) = ( 0.4959677 0.4959677 0.5080645), wk = 0.0029674 k( 289) = ( 0.4919355 0.4919355 0.5161290), wk = 0.0029674 k( 290) = ( 0.4879032 0.4879032 0.5241936), wk = 0.0029674 k( 291) = ( 0.4838710 0.4838710 0.5322581), wk = 0.0029674 k( 292) = ( 0.4798387 0.4798387 0.5403226), wk = 0.0029674 k( 293) = ( 0.4758064 0.4758064 0.5483871), wk = 0.0029674 k( 294) = ( 0.4717742 0.4717742 0.5564516), wk = 0.0029674 k( 295) = ( 0.4677419 0.4677419 0.5645161), wk = 0.0029674 k( 296) = ( 0.4637097 0.4637097 0.5725807), 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 0.3991935 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: 52345 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 25101 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 98, 34) NL pseudopotentials 0.05 Mb ( 49, 62) Each V/rho on FFT grid 0.04 Mb ( 2916) Each G-vector array 0.01 Mb ( 726) G-vector shells 0.00 Mb ( 342) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.20 Mb ( 98, 136) Each subspace H/S matrix 0.01 Mb ( 22, 22) Each matrix 0.06 Mb ( 62, 2, 34) Check: negative/imaginary core charge= -0.000006 0.000000 The potential is recalculated from file : ./MgAgAs.save/charge-density.dat Starting wfc are 36 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.9 secs Computing kpt #: 2 total cpu time spent up to now is 3.4 secs Computing kpt #: 3 total cpu time spent up to now is 3.9 secs Computing kpt #: 4 total cpu time spent up to now is 4.3 secs Computing kpt #: 5 total cpu time spent up to now is 4.7 secs Computing kpt #: 6 total cpu time spent up to now is 5.1 secs Computing kpt #: 7 total cpu time spent up to now is 5.7 secs Computing kpt #: 8 total cpu time spent up to now is 6.3 secs Computing kpt #: 9 total cpu time spent up to now is 6.8 secs Computing kpt #: 10 total cpu time spent up to now is 7.3 secs Computing kpt #: 11 total cpu time spent up to now is 7.7 secs Computing kpt #: 12 total cpu time spent up to now is 8.2 secs Computing kpt #: 13 total cpu time spent up to now is 8.7 secs Computing kpt #: 14 total cpu time spent up to now is 9.2 secs Computing kpt #: 15 total cpu time spent up to now is 9.7 secs Computing kpt #: 16 total cpu time spent up to now is 10.2 secs Computing kpt #: 17 total cpu time spent up to now is 10.7 secs Computing kpt #: 18 total cpu time spent up to now is 11.5 secs Computing kpt #: 19 total cpu time spent up to now is 12.1 secs Computing kpt #: 20 total cpu time spent up to now is 12.9 secs Computing kpt #: 21 total cpu time spent up to now is 13.4 secs Computing kpt #: 22 total cpu time spent up to now is 14.0 secs Computing kpt #: 23 total cpu time spent up to now is 14.5 secs Computing kpt #: 24 total cpu time spent up to now is 15.2 secs Computing kpt #: 25 total cpu time spent up to now is 15.8 secs Computing kpt #: 26 total cpu time spent up to now is 16.4 secs Computing kpt #: 27 total cpu time spent up to now is 16.9 secs Computing kpt #: 28 total cpu time spent up to now is 17.4 secs Computing kpt #: 29 total cpu time spent up to now is 18.0 secs Computing kpt #: 30 total cpu time spent up to now is 18.7 secs Computing kpt #: 31 total cpu time spent up to now is 19.3 secs Computing kpt #: 32 total cpu time spent up to now is 19.9 secs Computing kpt #: 33 total cpu time spent up to now is 20.5 secs Computing kpt #: 34 total cpu time spent up to now is 21.1 secs Computing kpt #: 35 total cpu time spent up to now is 21.6 secs Computing kpt #: 36 total cpu time spent up to now is 22.2 secs Computing kpt #: 37 total cpu time spent up to now is 23.0 secs Computing kpt #: 38 total cpu time spent up to now is 23.6 secs Computing kpt #: 39 total cpu time spent up to now is 24.1 secs Computing kpt #: 40 total cpu time spent up to now is 24.7 secs Computing kpt #: 41 total cpu time spent up to now is 25.4 secs Computing kpt #: 42 total cpu time spent up to now is 26.1 secs Computing kpt #: 43 total cpu time spent up to now is 26.8 secs Computing kpt #: 44 total cpu time spent up to now is 27.6 secs Computing kpt #: 45 total cpu time spent up to now is 28.1 secs Computing kpt #: 46 total cpu time spent up to now is 28.6 secs Computing kpt #: 47 total cpu time spent up to now is 29.3 secs Computing kpt #: 48 total cpu time spent up to now is 30.0 secs Computing kpt #: 49 total cpu time spent up to now is 30.6 secs Computing kpt #: 50 total cpu time spent up to now is 31.2 secs Computing kpt #: 51 total cpu time spent up to now is 31.7 secs Computing kpt #: 52 total cpu time spent up to now is 32.3 secs Computing kpt #: 53 total cpu time spent up to now is 32.8 secs Computing kpt #: 54 total cpu time spent up to now is 33.4 secs Computing kpt #: 55 total cpu time spent up to now is 34.2 secs Computing kpt #: 56 total cpu time spent up to now is 34.9 secs Computing kpt #: 57 total cpu time spent up to now is 35.5 secs Computing kpt #: 58 total cpu time spent up to now is 36.1 secs Computing kpt #: 59 total cpu time spent up to now is 36.6 secs Computing kpt #: 60 total cpu time spent up to now is 37.2 secs Computing kpt #: 61 total cpu time spent up to now is 37.7 secs Computing kpt #: 62 total cpu time spent up to now is 38.2 secs Computing kpt #: 63 total cpu time spent up to now is 38.7 secs Computing kpt #: 64 total cpu time spent up to now is 39.1 secs Computing kpt #: 65 total cpu time spent up to now is 39.6 secs Computing kpt #: 66 total cpu time spent up to now is 40.1 secs Computing kpt #: 67 total cpu time spent up to now is 40.6 secs Computing kpt #: 68 total cpu time spent up to now is 41.1 secs Computing kpt #: 69 total cpu time spent up to now is 41.6 secs Computing kpt #: 70 total cpu time spent up to now is 42.2 secs Computing kpt #: 71 total cpu time spent up to now is 42.7 secs Computing kpt #: 72 total cpu time spent up to now is 43.2 secs Computing kpt #: 73 total cpu time spent up to now is 43.7 secs Computing kpt #: 74 total cpu time spent up to now is 44.1 secs Computing kpt #: 75 total cpu time spent up to now is 44.8 secs Computing kpt #: 76 total cpu time spent up to now is 45.3 secs Computing kpt #: 77 total cpu time spent up to now is 45.8 secs Computing kpt #: 78 total cpu time spent up to now is 46.3 secs Computing kpt #: 79 total cpu time spent up to now is 46.8 secs Computing kpt #: 80 total cpu time spent up to now is 47.3 secs Computing kpt #: 81 total cpu time spent up to now is 47.7 secs Computing kpt #: 82 total cpu time spent up to now is 48.2 secs Computing kpt #: 83 total cpu time spent up to now is 48.7 secs Computing kpt #: 84 total cpu time spent up to now is 49.2 secs Computing kpt #: 85 total cpu time spent up to now is 49.8 secs Computing kpt #: 86 total cpu time spent up to now is 50.4 secs Computing kpt #: 87 total cpu time spent up to now is 50.9 secs Computing kpt #: 88 total cpu time spent up to now is 51.4 secs Computing kpt #: 89 total cpu time spent up to now is 52.0 secs Computing kpt #: 90 total cpu time spent up to now is 52.5 secs Computing kpt #: 91 total cpu time spent up to now is 53.2 secs Computing kpt #: 92 total cpu time spent up to now is 53.7 secs Computing kpt #: 93 total cpu time spent up to now is 54.3 secs Computing kpt #: 94 total cpu time spent up to now is 54.8 secs Computing kpt #: 95 total cpu time spent up to now is 55.4 secs Computing kpt #: 96 total cpu time spent up to now is 56.1 secs Computing kpt #: 97 total cpu time spent up to now is 56.8 secs Computing kpt #: 98 total cpu time spent up to now is 57.3 secs Computing kpt #: 99 total cpu time spent up to now is 57.8 secs Computing kpt #: 100 total cpu time spent up to now is 58.3 secs Computing kpt #: 101 total cpu time spent up to now is 59.0 secs Computing kpt #: 102 total cpu time spent up to now is 59.6 secs Computing kpt #: 103 total cpu time spent up to now is 60.1 secs Computing kpt #: 104 total cpu time spent up to now is 60.7 secs Computing kpt #: 105 total cpu time spent up to now is 61.2 secs Computing kpt #: 106 total cpu time spent up to now is 61.8 secs Computing kpt #: 107 total cpu time spent up to now is 62.4 secs Computing kpt #: 108 total cpu time spent up to now is 62.8 secs Computing kpt #: 109 total cpu time spent up to now is 63.3 secs Computing kpt #: 110 total cpu time spent up to now is 63.8 secs Computing kpt #: 111 total cpu time spent up to now is 64.2 secs Computing kpt #: 112 total cpu time spent up to now is 64.8 secs Computing kpt #: 113 total cpu time spent up to now is 65.5 secs Computing kpt #: 114 total cpu time spent up to now is 66.0 secs Computing kpt #: 115 total cpu time spent up to now is 66.6 secs Computing kpt #: 116 total cpu time spent up to now is 67.1 secs Computing kpt #: 117 total cpu time spent up to now is 67.6 secs Computing kpt #: 118 total cpu time spent up to now is 68.1 secs Computing kpt #: 119 total cpu time spent up to now is 68.6 secs Computing kpt #: 120 total cpu time spent up to now is 69.1 secs Computing kpt #: 121 total cpu time spent up to now is 69.6 secs Computing kpt #: 122 total cpu time spent up to now is 70.0 secs Computing kpt #: 123 total cpu time spent up to now is 70.4 secs Computing kpt #: 124 total cpu time spent up to now is 71.0 secs Computing kpt #: 125 total cpu time spent up to now is 71.5 secs Computing kpt #: 126 total cpu time spent up to now is 72.0 secs Computing kpt #: 127 total cpu time spent up to now is 72.6 secs Computing kpt #: 128 total cpu time spent up to now is 73.1 secs Computing kpt #: 129 total cpu time spent up to now is 73.6 secs Computing kpt #: 130 total cpu time spent up to now is 74.1 secs Computing kpt #: 131 total cpu time spent up to now is 74.6 secs Computing kpt #: 132 total cpu time spent up to now is 75.1 secs Computing kpt #: 133 total cpu time spent up to now is 75.5 secs Computing kpt #: 134 total cpu time spent up to now is 76.2 secs Computing kpt #: 135 total cpu time spent up to now is 76.8 secs Computing kpt #: 136 total cpu time spent up to now is 77.4 secs Computing kpt #: 137 total cpu time spent up to now is 77.8 secs Computing kpt #: 138 total cpu time spent up to now is 78.3 secs Computing kpt #: 139 total cpu time spent up to now is 78.7 secs Computing kpt #: 140 total cpu time spent up to now is 79.1 secs Computing kpt #: 141 total cpu time spent up to now is 79.7 secs Computing kpt #: 142 total cpu time spent up to now is 80.2 secs Computing kpt #: 143 total cpu time spent up to now is 80.6 secs Computing kpt #: 144 total cpu time spent up to now is 81.1 secs Computing kpt #: 145 total cpu time spent up to now is 81.5 secs Computing kpt #: 146 total cpu time spent up to now is 81.8 secs Computing kpt #: 147 total cpu time spent up to now is 82.3 secs Computing kpt #: 148 total cpu time spent up to now is 82.7 secs Computing kpt #: 149 total cpu time spent up to now is 83.2 secs Computing kpt #: 150 total cpu time spent up to now is 83.6 secs Computing kpt #: 151 total cpu time spent up to now is 84.0 secs Computing kpt #: 152 total cpu time spent up to now is 84.5 secs Computing kpt #: 153 total cpu time spent up to now is 84.9 secs Computing kpt #: 154 total cpu time spent up to now is 85.4 secs Computing kpt #: 155 total cpu time spent up to now is 85.9 secs Computing kpt #: 156 total cpu time spent up to now is 86.4 secs Computing kpt #: 157 total cpu time spent up to now is 87.0 secs Computing kpt #: 158 total cpu time spent up to now is 87.4 secs Computing kpt #: 159 total cpu time spent up to now is 87.9 secs Computing kpt #: 160 total cpu time spent up to now is 88.3 secs Computing kpt #: 161 total cpu time spent up to now is 88.7 secs Computing kpt #: 162 total cpu time spent up to now is 89.2 secs Computing kpt #: 163 total cpu time spent up to now is 89.8 secs Computing kpt #: 164 total cpu time spent up to now is 90.3 secs Computing kpt #: 165 total cpu time spent up to now is 90.7 secs Computing kpt #: 166 total cpu time spent up to now is 91.3 secs Computing kpt #: 167 total cpu time spent up to now is 91.7 secs Computing kpt #: 168 total cpu time spent up to now is 92.2 secs Computing kpt #: 169 total cpu time spent up to now is 92.8 secs Computing kpt #: 170 total cpu time spent up to now is 93.2 secs Computing kpt #: 171 total cpu time spent up to now is 93.8 secs Computing kpt #: 172 total cpu time spent up to now is 94.3 secs Computing kpt #: 173 total cpu time spent up to now is 94.7 secs Computing kpt #: 174 total cpu time spent up to now is 95.2 secs Computing kpt #: 175 total cpu time spent up to now is 95.8 secs Computing kpt #: 176 total cpu time spent up to now is 96.3 secs Computing kpt #: 177 total cpu time spent up to now is 96.9 secs Computing kpt #: 178 total cpu time spent up to now is 97.4 secs Computing kpt #: 179 total cpu time spent up to now is 97.9 secs Computing kpt #: 180 total cpu time spent up to now is 98.3 secs Computing kpt #: 181 total cpu time spent up to now is 98.8 secs Computing kpt #: 182 total cpu time spent up to now is 99.2 secs Computing kpt #: 183 total cpu time spent up to now is 99.7 secs Computing kpt #: 184 total cpu time spent up to now is 100.2 secs Computing kpt #: 185 total cpu time spent up to now is 100.7 secs Computing kpt #: 186 total cpu time spent up to now is 101.2 secs Computing kpt #: 187 total cpu time spent up to now is 101.7 secs Computing kpt #: 188 total cpu time spent up to now is 102.2 secs Computing kpt #: 189 total cpu time spent up to now is 102.6 secs Computing kpt #: 190 total cpu time spent up to now is 103.1 secs Computing kpt #: 191 total cpu time spent up to now is 103.6 secs Computing kpt #: 192 total cpu time spent up to now is 104.2 secs Computing kpt #: 193 total cpu time spent up to now is 104.7 secs Computing kpt #: 194 total cpu time spent up to now is 105.1 secs Computing kpt #: 195 total cpu time spent up to now is 105.7 secs Computing kpt #: 196 total cpu time spent up to now is 106.2 secs Computing kpt #: 197 total cpu time spent up to now is 106.8 secs Computing kpt #: 198 total cpu time spent up to now is 107.3 secs Computing kpt #: 199 total cpu time spent up to now is 107.8 secs Computing kpt #: 200 total cpu time spent up to now is 108.2 secs Computing kpt #: 201 total cpu time spent up to now is 108.7 secs Computing kpt #: 202 total cpu time spent up to now is 109.2 secs Computing kpt #: 203 total cpu time spent up to now is 109.8 secs Computing kpt #: 204 total cpu time spent up to now is 110.2 secs Computing kpt #: 205 total cpu time spent up to now is 110.9 secs Computing kpt #: 206 total cpu time spent up to now is 111.4 secs Computing kpt #: 207 total cpu time spent up to now is 111.9 secs Computing kpt #: 208 total cpu time spent up to now is 112.4 secs Computing kpt #: 209 total cpu time spent up to now is 112.8 secs Computing kpt #: 210 total cpu time spent up to now is 113.3 secs Computing kpt #: 211 total cpu time spent up to now is 113.9 secs Computing kpt #: 212 total cpu time spent up to now is 114.4 secs Computing kpt #: 213 total cpu time spent up to now is 114.9 secs Computing kpt #: 214 total cpu time spent up to now is 115.4 secs Computing kpt #: 215 total cpu time spent up to now is 116.0 secs Computing kpt #: 216 total cpu time spent up to now is 116.6 secs Computing kpt #: 217 total cpu time spent up to now is 117.3 secs Computing kpt #: 218 total cpu time spent up to now is 117.8 secs Computing kpt #: 219 total cpu time spent up to now is 118.3 secs Computing kpt #: 220 total cpu time spent up to now is 118.9 secs Computing kpt #: 221 total cpu time spent up to now is 119.5 secs Computing kpt #: 222 total cpu time spent up to now is 120.0 secs Computing kpt #: 223 total cpu time spent up to now is 120.5 secs Computing kpt #: 224 total cpu time spent up to now is 121.1 secs Computing kpt #: 225 total cpu time spent up to now is 121.7 secs Computing kpt #: 226 total cpu time spent up to now is 122.2 secs Computing kpt #: 227 total cpu time spent up to now is 122.8 secs Computing kpt #: 228 total cpu time spent up to now is 123.5 secs Computing kpt #: 229 total cpu time spent up to now is 124.2 secs Computing kpt #: 230 total cpu time spent up to now is 124.7 secs Computing kpt #: 231 total cpu time spent up to now is 125.3 secs Computing kpt #: 232 total cpu time spent up to now is 126.1 secs Computing kpt #: 233 total cpu time spent up to now is 126.7 secs Computing kpt #: 234 total cpu time spent up to now is 127.2 secs Computing kpt #: 235 total cpu time spent up to now is 127.8 secs Computing kpt #: 236 total cpu time spent up to now is 128.4 secs Computing kpt #: 237 total cpu time spent up to now is 129.0 secs Computing kpt #: 238 total cpu time spent up to now is 129.5 secs Computing kpt #: 239 total cpu time spent up to now is 130.1 secs Computing kpt #: 240 total cpu time spent up to now is 130.5 secs Computing kpt #: 241 total cpu time spent up to now is 131.0 secs Computing kpt #: 242 total cpu time spent up to now is 131.5 secs Computing kpt #: 243 total cpu time spent up to now is 132.1 secs Computing kpt #: 244 total cpu time spent up to now is 132.7 secs Computing kpt #: 245 total cpu time spent up to now is 133.2 secs Computing kpt #: 246 total cpu time spent up to now is 133.8 secs Computing kpt #: 247 total cpu time spent up to now is 134.3 secs Computing kpt #: 248 total cpu time spent up to now is 134.8 secs Computing kpt #: 249 total cpu time spent up to now is 135.4 secs Computing kpt #: 250 total cpu time spent up to now is 135.9 secs Computing kpt #: 251 total cpu time spent up to now is 136.4 secs Computing kpt #: 252 total cpu time spent up to now is 136.9 secs Computing kpt #: 253 total cpu time spent up to now is 137.4 secs Computing kpt #: 254 total cpu time spent up to now is 137.9 secs Computing kpt #: 255 total cpu time spent up to now is 138.4 secs Computing kpt #: 256 total cpu time spent up to now is 139.0 secs Computing kpt #: 257 total cpu time spent up to now is 139.5 secs Computing kpt #: 258 total cpu time spent up to now is 140.2 secs Computing kpt #: 259 total cpu time spent up to now is 140.7 secs Computing kpt #: 260 total cpu time spent up to now is 141.3 secs Computing kpt #: 261 total cpu time spent up to now is 141.9 secs Computing kpt #: 262 total cpu time spent up to now is 142.5 secs Computing kpt #: 263 total cpu time spent up to now is 143.0 secs Computing kpt #: 264 total cpu time spent up to now is 143.7 secs Computing kpt #: 265 total cpu time spent up to now is 144.3 secs Computing kpt #: 266 total cpu time spent up to now is 144.8 secs Computing kpt #: 267 total cpu time spent up to now is 145.3 secs Computing kpt #: 268 total cpu time spent up to now is 145.9 secs Computing kpt #: 269 total cpu time spent up to now is 146.4 secs Computing kpt #: 270 total cpu time spent up to now is 146.9 secs Computing kpt #: 271 total cpu time spent up to now is 147.5 secs Computing kpt #: 272 total cpu time spent up to now is 147.9 secs Computing kpt #: 273 total cpu time spent up to now is 148.4 secs Computing kpt #: 274 total cpu time spent up to now is 148.9 secs Computing kpt #: 275 total cpu time spent up to now is 149.4 secs Computing kpt #: 276 total cpu time spent up to now is 149.9 secs Computing kpt #: 277 total cpu time spent up to now is 150.4 secs Computing kpt #: 278 total cpu time spent up to now is 150.8 secs Computing kpt #: 279 total cpu time spent up to now is 151.3 secs Computing kpt #: 280 total cpu time spent up to now is 151.8 secs Computing kpt #: 281 total cpu time spent up to now is 152.3 secs Computing kpt #: 282 total cpu time spent up to now is 152.7 secs Computing kpt #: 283 total cpu time spent up to now is 153.4 secs Computing kpt #: 284 total cpu time spent up to now is 153.8 secs Computing kpt #: 285 total cpu time spent up to now is 154.4 secs Computing kpt #: 286 total cpu time spent up to now is 154.9 secs Computing kpt #: 287 total cpu time spent up to now is 155.4 secs Computing kpt #: 288 total cpu time spent up to now is 155.9 secs Computing kpt #: 289 total cpu time spent up to now is 156.4 secs Computing kpt #: 290 total cpu time spent up to now is 156.8 secs Computing kpt #: 291 total cpu time spent up to now is 157.4 secs Computing kpt #: 292 total cpu time spent up to now is 157.9 secs Computing kpt #: 293 total cpu time spent up to now is 158.4 secs Computing kpt #: 294 total cpu time spent up to now is 159.0 secs Computing kpt #: 295 total cpu time spent up to now is 159.5 secs Computing kpt #: 296 total cpu time spent up to now is 160.0 secs Computing kpt #: 297 total cpu time spent up to now is 160.5 secs Computing kpt #: 298 total cpu time spent up to now is 161.0 secs Computing kpt #: 299 total cpu time spent up to now is 161.4 secs Computing kpt #: 300 total cpu time spent up to now is 161.9 secs Computing kpt #: 301 total cpu time spent up to now is 162.4 secs Computing kpt #: 302 total cpu time spent up to now is 163.0 secs Computing kpt #: 303 total cpu time spent up to now is 163.5 secs Computing kpt #: 304 total cpu time spent up to now is 164.0 secs Computing kpt #: 305 total cpu time spent up to now is 164.5 secs Computing kpt #: 306 total cpu time spent up to now is 165.1 secs Computing kpt #: 307 total cpu time spent up to now is 165.7 secs Computing kpt #: 308 total cpu time spent up to now is 166.4 secs Computing kpt #: 309 total cpu time spent up to now is 166.9 secs Computing kpt #: 310 total cpu time spent up to now is 167.5 secs Computing kpt #: 311 total cpu time spent up to now is 168.0 secs Computing kpt #: 312 total cpu time spent up to now is 168.8 secs Computing kpt #: 313 total cpu time spent up to now is 169.3 secs Computing kpt #: 314 total cpu time spent up to now is 169.8 secs Computing kpt #: 315 total cpu time spent up to now is 170.3 secs Computing kpt #: 316 total cpu time spent up to now is 170.9 secs Computing kpt #: 317 total cpu time spent up to now is 171.5 secs Computing kpt #: 318 total cpu time spent up to now is 172.1 secs Computing kpt #: 319 total cpu time spent up to now is 172.6 secs Computing kpt #: 320 total cpu time spent up to now is 173.1 secs Computing kpt #: 321 total cpu time spent up to now is 173.7 secs Computing kpt #: 322 total cpu time spent up to now is 174.3 secs Computing kpt #: 323 total cpu time spent up to now is 175.0 secs Computing kpt #: 324 total cpu time spent up to now is 175.5 secs Computing kpt #: 325 total cpu time spent up to now is 176.0 secs Computing kpt #: 326 total cpu time spent up to now is 176.5 secs Computing kpt #: 327 total cpu time spent up to now is 177.0 secs Computing kpt #: 328 total cpu time spent up to now is 177.5 secs Computing kpt #: 329 total cpu time spent up to now is 178.0 secs Computing kpt #: 330 total cpu time spent up to now is 178.5 secs Computing kpt #: 331 total cpu time spent up to now is 179.1 secs Computing kpt #: 332 total cpu time spent up to now is 179.6 secs Computing kpt #: 333 total cpu time spent up to now is 180.1 secs Computing kpt #: 334 total cpu time spent up to now is 180.8 secs Computing kpt #: 335 total cpu time spent up to now is 181.3 secs Computing kpt #: 336 total cpu time spent up to now is 182.0 secs Computing kpt #: 337 total cpu time spent up to now is 182.7 secs ethr = 3.85E-08, avg # of iterations = 14.0 total cpu time spent up to now is 182.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3119 PWs) bands (ev): -68.2155 -68.2155 -35.1571 -35.1571 -34.8690 -34.8690 -34.8690 -34.8690 -3.3988 -3.3988 2.1986 2.1986 2.1986 2.1986 2.4893 2.4893 3.1711 3.1711 3.1711 3.1711 7.1001 7.1001 8.6860 8.6860 8.8996 8.8996 8.8996 8.8996 11.8159 11.8159 12.1358 12.1358 12.1358 12.1358 k = 0.0098-0.0057 0.0080 ( 3127 PWs) bands (ev): -68.2155 -68.2155 -35.1571 -35.1571 -34.8690 -34.8690 -34.8690 -34.8690 -3.3979 -3.3979 2.1975 2.1975 2.1997 2.1997 2.4892 2.4892 3.1694 3.1694 3.1726 3.1726 7.0958 7.0958 8.6845 8.6845 8.8937 8.8937 8.9019 8.9019 11.8183 11.8183 12.1337 12.1337 12.1409 12.1409 k = 0.0196-0.0113 0.0160 ( 3127 PWs) bands (ev): -68.2155 -68.2155 -35.1571 -35.1571 -34.8690 -34.8690 -34.8690 -34.8690 -3.3953 -3.3953 2.1962 2.1962 2.2011 2.2011 2.4892 2.4892 3.1676 3.1676 3.1740 3.1740 7.0829 7.0829 8.6787 8.6787 8.8768 8.8768 8.9096 8.9096 11.8242 11.8242 12.1286 12.1286 12.1563 12.1563 k = 0.0294-0.0170 0.0240 ( 3127 PWs) bands (ev): -68.2155 -68.2155 -35.1571 -35.1571 -34.8690 -34.8690 -34.8690 -34.8690 -3.3909 -3.3909 2.1946 2.1946 2.2029 2.2029 2.4893 2.4893 3.1655 3.1655 3.1754 3.1754 7.0620 7.0620 8.6657 8.6657 8.8492 8.8492 8.9254 8.9254 11.8298 11.8298 12.1245 12.1245 12.1814 12.1814 k = 0.0392-0.0226 0.0320 ( 3127 PWs) bands (ev): -68.2155 -68.2155 -35.1571 -35.1571 -34.8690 -34.8690 -34.8690 -34.8690 -3.3848 -3.3848 2.1926 2.1926 2.2054 2.2054 2.4895 2.4895 3.1632 3.1632 3.1767 3.1767 7.0339 7.0339 8.6430 8.6430 8.8116 8.8116 8.9513 8.9513 11.8287 11.8287 12.1277 12.1277 12.2160 12.2160 k = 0.0490-0.0283 0.0400 ( 3127 PWs) bands (ev): -68.2155 -68.2155 -35.1571 -35.1571 -34.8690 -34.8690 -34.8690 -34.8690 -3.3769 -3.3769 2.1899 2.1899 2.2084 2.2084 2.4898 2.4898 3.1605 3.1605 3.1782 3.1782 6.9993 6.9993 8.6099 8.6099 8.7647 8.7647 8.9878 8.9878 11.8139 11.8139 12.1452 12.1452 12.2592 12.2592 k = 0.0588-0.0340 0.0480 ( 3127 PWs) bands (ev): -68.2155 -68.2155 -35.1571 -35.1571 -34.8690 -34.8690 -34.8690 -34.8690 -3.3673 -3.3673 2.1867 2.1867 2.2120 2.2120 2.4904 2.4904 3.1575 3.1575 3.1797 3.1797 6.9592 6.9592 8.5669 8.5669 8.7096 8.7096 9.0334 9.0334 11.7828 11.7828 12.1799 12.1799 12.3105 12.3105 k = 0.0686-0.0396 0.0560 ( 3123 PWs) bands (ev): -68.2155 -68.2155 -35.1571 -35.1571 -34.8690 -34.8690 -34.8690 -34.8690 -3.3561 -3.3561 2.1827 2.1827 2.2163 2.2163 2.4913 2.4913 3.1543 3.1543 3.1813 3.1813 6.9146 6.9146 8.5153 8.5153 8.6473 8.6473 9.0866 9.0866 11.7370 11.7370 12.2300 12.2300 12.3689 12.3689 k = 0.0784-0.0453 0.0640 ( 3135 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8690 -34.8690 -34.8690 -34.8690 -3.3431 -3.3431 2.1780 2.1780 2.2211 2.2211 2.4926 2.4926 3.1505 3.1505 3.1831 3.1831 6.8661 6.8661 8.4564 8.4564 8.5787 8.5787 9.1453 9.1453 11.6802 11.6802 12.2924 12.2924 12.4337 12.4337 k = 0.0882-0.0509 0.0720 ( 3143 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -3.3286 -3.3286 2.1725 2.1725 2.2265 2.2265 2.4945 2.4945 3.1465 3.1465 3.1850 3.1850 6.8144 6.8144 8.3914 8.3914 8.5048 8.5048 9.2078 9.2078 11.6157 11.6157 12.3639 12.3639 12.5041 12.5041 k = 0.0980-0.0566 0.0800 ( 3143 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -3.3124 -3.3124 2.1662 2.1662 2.2326 2.2326 2.4971 2.4971 3.1422 3.1422 3.1871 3.1871 6.7602 6.7602 8.3213 8.3213 8.4265 8.4265 9.2724 9.2724 11.5461 11.5461 12.4425 12.4425 12.5793 12.5793 k = 0.1078-0.0623 0.0881 ( 3143 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -3.2947 -3.2947 2.1592 2.1592 2.2394 2.2394 2.5004 2.5004 3.1375 3.1375 3.1894 3.1894 6.7039 6.7039 8.2468 8.2468 8.3445 8.3445 9.3374 9.3374 11.4737 11.4737 12.5265 12.5265 12.6588 12.6588 k = 0.1176-0.0679 0.0961 ( 3139 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -3.2755 -3.2755 2.1513 2.1513 2.2467 2.2467 2.5045 2.5045 3.1325 3.1325 3.1920 3.1920 6.6458 6.6458 8.1688 8.1688 8.2596 8.2596 9.4010 9.4010 11.4006 11.4006 12.6147 12.6147 12.7418 12.7418 k = 0.1275-0.0736 0.1041 ( 3139 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -3.2548 -3.2548 2.1428 2.1428 2.2546 2.2546 2.5094 2.5094 3.1273 3.1273 3.1947 3.1947 6.5862 6.5862 8.0879 8.0879 8.1722 8.1722 9.4611 9.4611 11.3286 11.3286 12.7061 12.7061 12.8278 12.8278 k = 0.1373-0.0792 0.1121 ( 3139 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -3.2327 -3.2327 2.1336 2.1336 2.2631 2.2631 2.5152 2.5152 3.1217 3.1217 3.1976 3.1976 6.5252 6.5252 8.0048 8.0048 8.0831 8.0831 9.5158 9.5158 11.2600 11.2600 12.8000 12.8000 12.9165 12.9165 k = 0.1471-0.0849 0.1201 ( 3135 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -3.2093 -3.2093 2.1238 2.1238 2.2722 2.2722 2.5219 2.5219 3.1160 3.1160 3.2007 3.2007 6.4631 6.4631 7.9199 7.9199 7.9927 7.9927 9.5626 9.5626 11.1967 11.1967 12.8957 12.8957 13.0073 13.0073 k = 0.1569-0.0906 0.1281 ( 3143 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -3.1845 -3.1845 2.1135 2.1135 2.2817 2.2817 2.5295 2.5295 3.1099 3.1099 3.2041 3.2041 6.3999 6.3999 7.8336 7.8336 7.9013 7.9013 9.5991 9.5991 11.1407 11.1407 12.9924 12.9924 13.0998 13.0998 k = 0.1667-0.0962 0.1361 ( 3143 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -3.1586 -3.1586 2.1028 2.1028 2.2918 2.2918 2.5380 2.5380 3.1038 3.1038 3.2076 3.2076 6.3355 6.3355 7.7465 7.7465 7.8094 7.8094 9.6232 9.6232 11.0939 11.0939 13.0834 13.0834 13.1169 13.1169 k = 0.1765-0.1019 0.1441 ( 3147 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8691 -34.8691 -3.1315 -3.1315 2.0920 2.0920 2.3024 2.3024 2.5473 2.5473 3.0975 3.0975 3.2114 3.2114 6.2701 6.2701 7.6588 7.6588 7.7173 7.7173 9.6330 9.6330 11.0572 11.0572 13.0355 13.0355 13.1920 13.1920 k = 0.1863-0.1075 0.1521 ( 3147 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8691 -34.8691 -3.1034 -3.1034 2.0810 2.0810 2.3135 2.3135 2.5574 2.5574 3.0911 3.0911 3.2154 3.2154 6.2036 6.2036 7.5708 7.5708 7.6252 7.6252 9.6277 9.6277 11.0308 11.0308 12.9778 12.9778 13.2908 13.2908 k = 0.1961-0.1132 0.1601 ( 3135 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -3.0743 -3.0743 2.0702 2.0702 2.3251 2.3251 2.5685 2.5685 3.0848 3.0848 3.2196 3.2196 6.1359 6.1359 7.4829 7.4829 7.5336 7.5336 9.6075 9.6075 11.0136 11.0136 12.9342 12.9342 13.3905 13.3905 k = 0.2059-0.1189 0.1681 ( 3135 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -3.0442 -3.0442 2.0595 2.0595 2.3371 2.3371 2.5802 2.5802 3.0784 3.0784 3.2239 3.2239 6.0671 6.0671 7.3953 7.3953 7.4425 7.4425 9.5737 9.5737 11.0036 11.0036 12.9061 12.9061 13.4904 13.4904 k = 0.2157-0.1245 0.1761 ( 3142 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8691 -34.8691 -3.0134 -3.0134 2.0492 2.0492 2.3494 2.3494 2.5925 2.5925 3.0721 3.0721 3.2285 3.2285 5.9970 5.9970 7.3081 7.3081 7.3521 7.3521 9.5284 9.5284 10.9981 10.9981 12.8944 12.8944 13.5905 13.5905 k = 0.2255-0.1302 0.1841 ( 3154 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8692 -34.8692 -34.8691 -34.8691 -2.9820 -2.9820 2.0393 2.0393 2.3620 2.3620 2.6055 2.6055 3.0658 3.0658 3.2332 3.2332 5.9257 5.9257 7.2218 7.2218 7.2628 7.2628 9.4740 9.4740 10.9942 10.9942 12.8996 12.8996 13.6908 13.6908 k = 0.2353-0.1358 0.1921 ( 3146 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8692 -34.8692 -34.8691 -34.8691 -2.9499 -2.9499 2.0302 2.0302 2.3750 2.3750 2.6191 2.6191 3.0599 3.0599 3.2381 3.2381 5.8531 5.8531 7.1363 7.1363 7.1746 7.1746 9.4128 9.4128 10.9897 10.9897 12.9220 12.9220 13.7913 13.7913 k = 0.2451-0.1415 0.2001 ( 3122 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -2.9173 -2.9173 2.0218 2.0218 2.3884 2.3884 2.6333 2.6333 3.0543 3.0543 3.2432 3.2432 5.7792 5.7792 7.0521 7.0521 7.0878 7.0878 9.3470 9.3470 10.9828 10.9828 12.9613 12.9613 13.8919 13.8919 k = 0.2549-0.1472 0.2081 ( 3122 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -2.8844 -2.8844 2.0143 2.0143 2.4018 2.4018 2.6478 2.6478 3.0489 3.0489 3.2484 3.2484 5.7040 5.7040 6.9690 6.9690 7.0025 7.0025 9.2783 9.2783 10.9727 10.9727 13.0162 13.0162 13.9927 13.9927 k = 0.2647-0.1528 0.2161 ( 3126 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -2.8513 -2.8513 2.0078 2.0078 2.4155 2.4155 2.6626 2.6626 3.0439 3.0439 3.2537 3.2537 5.6276 5.6276 6.8874 6.8874 6.9188 6.9188 9.2084 9.2084 10.9588 10.9588 13.0857 13.0857 14.0937 14.0937 k = 0.2745-0.1585 0.2241 ( 3126 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -2.8180 -2.8180 2.0025 2.0025 2.4292 2.4292 2.6776 2.6776 3.0394 3.0394 3.2591 3.2591 5.5500 5.5500 6.8073 6.8073 6.8370 6.8370 9.1384 9.1384 10.9415 10.9415 13.1685 13.1685 14.1949 14.1949 k = 0.2843-0.1641 0.2321 ( 3122 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8691 -34.8691 -2.7848 -2.7848 1.9984 1.9984 2.4431 2.4431 2.6928 2.6928 3.0355 3.0355 3.2646 3.2646 5.4714 5.4714 6.7290 6.7290 6.7572 6.7572 9.0693 9.0693 10.9213 10.9213 13.2628 13.2628 14.2963 14.2963 k = 0.2941-0.1698 0.2401 ( 3122 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8691 -34.8691 -2.7517 -2.7517 1.9956 1.9956 2.4570 2.4570 2.7080 2.7080 3.0322 3.0322 3.2703 3.2703 5.3918 5.3918 6.6525 6.6525 6.6794 6.6794 9.0019 9.0019 10.8986 10.8986 13.3672 13.3672 14.3978 14.3978 k = 0.3039-0.1755 0.2482 ( 3130 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8692 -34.8692 -34.8691 -34.8691 -2.7190 -2.7190 1.9942 1.9942 2.4708 2.4708 2.7230 2.7230 3.0296 3.0296 3.2760 3.2760 5.3115 5.3115 6.5780 6.5780 6.6040 6.6040 8.9366 8.9366 10.8742 10.8742 13.4802 13.4802 14.4995 14.4995 k = 0.3137-0.1811 0.2562 ( 3122 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8692 -34.8692 -34.8691 -34.8691 -2.6866 -2.6866 1.9943 1.9943 2.4846 2.4846 2.7378 2.7378 3.0279 3.0279 3.2819 3.2819 5.2308 5.2308 6.5056 6.5056 6.5310 6.5310 8.8741 8.8741 10.8487 10.8487 13.6005 13.6005 14.6013 14.6013 k = 0.3235-0.1868 0.2642 ( 3122 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8692 -34.8692 -34.8691 -34.8691 -2.6548 -2.6548 1.9958 1.9958 2.4982 2.4982 2.7521 2.7521 3.0270 3.0270 3.2878 3.2878 5.1498 5.1498 6.4354 6.4354 6.4606 6.4606 8.8144 8.8144 10.8226 10.8226 13.7267 13.7267 14.7030 14.7030 k = 0.3333-0.1925 0.2722 ( 3126 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8692 -34.8692 -34.8691 -34.8691 -2.6238 -2.6238 1.9988 1.9988 2.5116 2.5116 2.7658 2.7658 3.0271 3.0271 3.2937 3.2937 5.0689 5.0689 6.3676 6.3676 6.3929 6.3929 8.7580 8.7580 10.7964 10.7964 13.8578 13.8578 14.8046 14.8046 k = 0.3431-0.1981 0.2802 ( 3126 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8692 -34.8692 -34.8691 -34.8691 -2.5936 -2.5936 2.0033 2.0033 2.5249 2.5249 2.7787 2.7787 3.0283 3.0283 3.2997 3.2997 4.9885 4.9885 6.3024 6.3024 6.3280 6.3280 8.7050 8.7050 10.7705 10.7705 13.9927 13.9927 14.9058 14.9058 k = 0.3529-0.2038 0.2882 ( 3134 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8692 -34.8692 -34.8691 -34.8691 -2.5644 -2.5644 2.0091 2.0091 2.5379 2.5379 2.7907 2.7907 3.0306 3.0306 3.3057 3.3057 4.9087 4.9087 6.2399 6.2399 6.2661 6.2661 8.6554 8.6554 10.7453 10.7453 14.1305 14.1305 15.0064 15.0064 k = 0.3627-0.2094 0.2962 ( 3126 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8692 -34.8692 -34.8691 -34.8691 -2.5363 -2.5363 2.0163 2.0163 2.5508 2.5508 2.8016 2.8016 3.0339 3.0339 3.3117 3.3117 4.8302 4.8302 6.1802 6.1802 6.2074 6.2074 8.6093 8.6093 10.7209 10.7209 14.2702 14.2702 15.1062 15.1062 k = 0.3725-0.2151 0.3042 ( 3138 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.5095 -2.5095 2.0246 2.0246 2.5633 2.5633 2.8113 2.8113 3.0383 3.0383 3.3176 3.3176 4.7534 4.7534 6.1236 6.1236 6.1518 6.1518 8.5667 8.5667 10.6977 10.6977 14.4108 14.4108 15.2048 15.2048 k = 0.3824-0.2208 0.3122 ( 3146 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.4841 -2.4841 2.0340 2.0340 2.5757 2.5757 2.8196 2.8196 3.0436 3.0436 3.3235 3.3235 4.6786 4.6786 6.0702 6.0702 6.0997 6.0997 8.5277 8.5277 10.6757 10.6757 14.5513 14.5513 15.3019 15.3019 k = 0.3922-0.2264 0.3202 ( 3142 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.4602 -2.4602 2.0443 2.0443 2.5879 2.5879 2.8266 2.8266 3.0497 3.0497 3.3293 3.3293 4.6065 4.6065 6.0202 6.0202 6.0511 6.0511 8.4921 8.4921 10.6552 10.6552 14.6906 14.6906 15.3969 15.3969 k = 0.4020-0.2321 0.3282 ( 3130 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.4380 -2.4380 2.0551 2.0551 2.5999 2.5999 2.8322 2.8322 3.0566 3.0566 3.3350 3.3350 4.5377 4.5377 5.9738 5.9738 6.0061 6.0061 8.4599 8.4599 10.6363 10.6363 14.8277 14.8277 15.4894 15.4894 k = 0.4118-0.2377 0.3362 ( 3130 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.4175 -2.4175 2.0663 2.0663 2.6117 2.6117 2.8364 2.8364 3.0638 3.0638 3.3405 3.3405 4.4725 4.4725 5.9311 5.9311 5.9649 5.9649 8.4310 8.4310 10.6189 10.6189 14.9611 14.9611 15.5785 15.5785 k = 0.4216-0.2434 0.3442 ( 3130 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.3989 -2.3989 2.0776 2.0776 2.6232 2.6232 2.8391 2.8391 3.0712 3.0712 3.3457 3.3457 4.4118 4.4118 5.8924 5.8924 5.9276 5.9276 8.4054 8.4054 10.6033 10.6033 15.0892 15.0892 15.6636 15.6636 k = 0.4314-0.2491 0.3522 ( 3138 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.3822 -2.3822 2.0885 2.0885 2.6345 2.6345 2.8406 2.8406 3.0785 3.0785 3.3505 3.3505 4.3560 4.3560 5.8578 5.8578 5.8943 5.8943 8.3830 8.3830 10.5894 10.5894 15.2102 15.2102 15.7436 15.7436 k = 0.4412-0.2547 0.3602 ( 3138 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.3676 -2.3676 2.0989 2.0989 2.6453 2.6453 2.8409 2.8409 3.0854 3.0854 3.3550 3.3550 4.3060 4.3060 5.8274 5.8274 5.8652 5.8652 8.3637 8.3637 10.5773 10.5773 15.3223 15.3223 15.8177 15.8177 k = 0.4510-0.2604 0.3682 ( 3142 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.3551 -2.3551 2.1083 2.1083 2.6555 2.6555 2.8402 2.8402 3.0918 3.0918 3.3590 3.3590 4.2621 4.2621 5.8014 5.8014 5.8403 5.8403 8.3476 8.3476 10.5670 10.5670 15.4229 15.4229 15.8844 15.8844 k = 0.4608-0.2660 0.3762 ( 3142 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.3448 -2.3448 2.1165 2.1165 2.6648 2.6648 2.8388 2.8388 3.0973 3.0973 3.3625 3.3625 4.2253 4.2253 5.7800 5.7800 5.8199 5.8199 8.3344 8.3344 10.5585 10.5585 15.5099 15.5099 15.9423 15.9423 k = 0.4706-0.2717 0.3842 ( 3146 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8694 -34.8694 -34.8691 -34.8691 -2.3367 -2.3367 2.1232 2.1232 2.6729 2.6729 2.8370 2.8370 3.1019 3.1019 3.3653 3.3653 4.1958 4.1958 5.7632 5.7632 5.8038 5.8038 8.3242 8.3242 10.5519 10.5519 15.5806 15.5806 15.9899 15.9899 k = 0.4804-0.2774 0.3922 ( 3138 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.3309 -2.3309 2.1282 2.1282 2.6791 2.6791 2.8353 2.8353 3.1053 3.1053 3.3674 3.3674 4.1744 4.1744 5.7511 5.7511 5.7923 5.7923 8.3170 8.3170 10.5472 10.5472 15.6330 15.6330 16.0256 16.0256 k = 0.4902-0.2830 0.4002 ( 3138 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.3274 -2.3274 2.1313 2.1313 2.6831 2.6831 2.8340 2.8340 3.1074 3.1074 3.3686 3.3686 4.1615 4.1615 5.7438 5.7438 5.7854 5.7854 8.3127 8.3127 10.5444 10.5444 15.6652 15.6652 16.0478 16.0478 k = 0.5000-0.2887 0.4082 ( 3138 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.3262 -2.3262 2.1323 2.1323 2.6845 2.6845 2.8336 2.8336 3.1081 3.1081 3.3691 3.3691 4.1571 4.1571 5.7414 5.7414 5.7831 5.7831 8.3112 8.3112 10.5435 10.5435 15.6761 15.6761 16.0553 16.0553 k = 0.5000-0.2887 0.4082 ( 3138 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.3262 -2.3262 2.1323 2.1323 2.6845 2.6845 2.8336 2.8336 3.1081 3.1081 3.3691 3.3691 4.1571 4.1571 5.7414 5.7414 5.7831 5.7831 8.3112 8.3112 10.5435 10.5435 15.6761 15.6761 16.0553 16.0553 k = 0.5000-0.2776 0.4161 ( 3138 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.3264 -2.3260 2.1310 2.1353 2.6722 2.6956 2.8318 2.8369 3.0964 3.1210 3.3686 3.3690 4.1558 4.1563 5.7376 5.7389 5.7769 5.7843 8.3146 8.3228 10.5472 10.5495 15.6574 15.6827 16.0260 16.0384 k = 0.5000-0.2665 0.4240 ( 3138 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.3266 -2.3257 2.1313 2.1398 2.6592 2.7048 2.8322 2.8412 3.0857 3.1350 3.3677 3.3684 4.1524 4.1535 5.7249 5.7307 5.7685 5.7800 8.3329 8.3491 10.5606 10.5653 15.6278 15.6746 15.9483 15.9549 k = 0.5000-0.2554 0.4318 ( 3150 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8694 -34.8693 -34.8691 -34.8691 -2.3267 -2.3253 2.1332 2.1460 2.6458 2.7116 2.8353 2.8462 3.0761 3.1503 3.3663 3.3672 4.1470 4.1488 5.7012 5.7155 5.7607 5.7718 8.3656 8.3894 10.5837 10.5908 15.5854 15.6459 15.8207 15.8455 k = 0.5000-0.2443 0.4397 ( 3158 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1574 -34.8694 -34.8694 -34.8692 -34.8692 -2.3267 -2.3249 2.1366 2.1539 2.6323 2.7155 2.8415 2.8516 3.0674 3.1667 3.3646 3.3655 4.1396 4.1421 5.6677 5.6920 5.7535 5.7620 8.4122 8.4429 10.6163 10.6257 15.5196 15.5774 15.6858 15.7350 k = 0.5000-0.2332 0.4475 ( 3154 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8694 -34.8693 -34.8691 -34.8691 -2.3267 -2.3245 2.1416 2.1634 2.6191 2.7168 2.8505 2.8573 3.0597 3.1844 3.3625 3.3631 4.1303 4.1338 5.6264 5.6601 5.7460 5.7517 8.4718 8.5085 10.6581 10.6698 15.4034 15.4477 15.5804 15.6577 k = 0.5000-0.2221 0.4554 ( 3152 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8694 -34.8693 -34.8691 -34.8691 -2.3267 -2.3240 2.1479 2.1744 2.6061 2.7159 2.8619 2.8631 3.0528 3.2034 3.3601 3.3602 4.1192 4.1238 5.5788 5.6207 5.7380 5.7413 8.5432 8.5852 10.7088 10.7230 15.2402 15.2809 15.5071 15.5970 k = 0.5000-0.2110 0.4632 ( 3144 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8694 -34.8693 -34.8691 -34.8691 -2.3266 -2.3235 2.1557 2.1871 2.5936 2.7134 2.8690 2.8749 3.0467 3.2235 3.3565 3.3576 4.1064 4.1125 5.5265 5.5753 5.7291 5.7306 8.6253 8.6719 10.7682 10.7848 15.0571 15.0991 15.4418 15.5360 k = 0.5000-0.1999 0.4711 ( 3148 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8694 -34.8693 -34.8691 -34.8691 -2.3264 -2.3230 2.1648 2.2012 2.5814 2.7097 2.8749 2.8886 3.0413 3.2447 3.3520 3.3550 4.0921 4.0999 5.4704 5.5251 5.7195 5.7197 8.7172 8.7676 10.8358 10.8548 14.8657 14.9097 15.3751 15.4697 k = 0.5000-0.1887 0.4789 ( 3148 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8694 -34.8693 -34.8691 -34.8691 -2.3263 -2.3224 2.1751 2.2168 2.5696 2.7054 2.8809 2.9024 3.0367 3.2669 3.3469 3.3524 4.0765 4.0864 5.4117 5.4713 5.7083 5.7098 8.8178 8.8713 10.9113 10.9328 14.6700 14.7162 15.3042 15.3969 k = 0.5000-0.1776 0.4868 ( 3148 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8694 -34.8693 -34.8691 -34.8691 -2.3261 -2.3219 2.1866 2.2338 2.5584 2.7009 2.8870 2.9157 3.0328 3.2900 3.3410 3.3502 4.0599 4.0721 5.3512 5.4150 5.6969 5.6995 8.9262 8.9822 10.9941 11.0182 14.4719 14.5203 15.2280 15.3173 k = 0.5000-0.1665 0.4946 ( 3148 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8694 -34.8693 -34.8691 -34.8691 -2.3259 -2.3213 2.1990 2.2520 2.5476 2.6963 2.8931 2.9277 3.0296 3.3133 3.3350 3.3485 4.0424 4.0574 5.2898 5.3571 5.6856 5.6892 9.0416 9.0997 11.0839 11.1107 14.2728 14.3232 15.1458 15.2307 k = 0.5000-0.1554 0.5025 ( 3150 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8694 -34.8693 -34.8691 -34.8691 -2.3256 -2.3207 2.2123 2.2715 2.5373 2.6918 2.8993 2.9379 3.0270 3.3234 3.3420 3.3476 4.0244 4.0426 5.2281 5.2983 5.6744 5.6789 9.1634 9.2231 11.1801 11.2098 14.0732 14.1255 15.0575 15.1370 k = 0.5000-0.1443 0.5103 ( 3150 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8694 -34.8693 -34.8691 -34.8691 -2.3254 -2.3201 2.2263 2.2919 2.5276 2.6878 2.9057 2.9457 3.0250 3.3159 3.3479 3.3664 4.0061 4.0279 5.1669 5.2395 5.6635 5.6687 9.2909 9.3518 11.2822 11.3149 13.8739 13.9279 14.9629 15.0363 k = 0.5000-0.1332 0.5182 ( 3152 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8694 -34.8693 -34.8691 -34.8691 -2.3251 -2.3196 2.2409 2.3132 2.5183 2.6842 2.9123 2.9506 3.0234 3.3064 3.3498 3.3922 3.9878 4.0135 5.1067 5.1813 5.6530 5.6589 9.4235 9.4853 11.3897 11.4256 13.6753 13.7309 14.8621 14.9290 k = 0.5000-0.1221 0.5260 ( 3148 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.3248 -2.3190 2.2559 2.3352 2.5095 2.6814 2.9192 2.9525 3.0220 3.2957 3.3533 3.4185 3.9699 3.9999 5.0480 5.1243 5.6431 5.6496 9.5609 9.6231 11.5019 11.5414 13.4778 13.5349 14.7555 14.8153 k = 0.5000-0.1110 0.5339 ( 3148 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.3246 -2.3185 2.2711 2.3575 2.5011 2.6793 2.9263 2.9512 3.0205 3.2842 3.3586 3.4449 3.9525 3.9871 4.9916 5.0692 5.6337 5.6408 9.7024 9.7649 11.6182 11.6617 13.2816 13.3403 14.6435 14.6958 k = 0.5000-0.0999 0.5417 ( 3154 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8694 -34.8693 -34.8692 -34.8691 -2.3243 -2.3180 2.2863 2.3799 2.4931 2.6784 2.9338 2.9468 3.0186 3.2718 3.3657 3.4711 3.9359 3.9754 4.9379 5.0164 5.6251 5.6326 9.8477 9.9102 11.7378 11.7858 13.0874 13.1474 14.5267 14.5714 k = 0.5000-0.0888 0.5496 ( 3154 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8694 -34.8693 -34.8692 -34.8691 -2.3241 -2.3175 2.3013 2.4020 2.4855 2.6787 2.9394 2.9415 3.0166 3.2587 3.3742 3.4966 3.9204 3.9650 4.8874 4.9666 5.6173 5.6252 9.9964 10.0586 11.8598 11.9129 12.8954 12.9567 14.4062 14.4427 k = 0.5000-0.0777 0.5574 ( 3154 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8694 -34.8693 -34.8692 -34.8691 -2.3238 -2.3171 2.3160 2.4232 2.4783 2.6805 2.9291 2.9495 3.0145 3.2453 3.3836 3.5212 3.9061 3.9560 4.8407 4.9205 5.6102 5.6186 10.1478 10.2095 11.9827 12.0420 12.7063 12.7687 14.2833 14.3112 k = 0.5000-0.0666 0.5653 ( 3148 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8694 -34.8693 -34.8691 -34.8691 -2.3236 -2.3167 2.3300 2.4430 2.4713 2.6842 2.9162 2.9577 3.0125 3.2319 3.3935 3.5442 3.8933 3.9484 4.7985 4.8786 5.6041 5.6127 10.3015 10.3623 12.1041 12.1715 12.5218 12.5844 14.1596 14.1782 k = 0.5000-0.0555 0.5731 ( 3150 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.3234 -2.3164 2.3431 2.4609 2.4647 2.6898 2.9013 2.9658 3.0107 3.2187 3.4032 3.5653 3.8820 3.9423 4.7612 4.8415 5.5989 5.6077 10.4563 10.5158 12.2123 12.2957 12.3523 12.4089 14.0375 14.0458 k = 0.5000-0.0444 0.5810 ( 3146 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.3233 -2.3161 2.3550 2.4585 2.4762 2.6974 2.8850 2.9735 3.0093 3.2065 3.4121 3.5838 3.8725 3.9376 4.7297 4.8100 5.5946 5.6036 10.6109 10.6685 12.1445 12.2229 12.3591 12.4328 13.9169 13.9202 k = 0.5000-0.0333 0.5888 ( 3142 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8692 -34.8691 -34.8691 -2.3231 -2.3159 2.3654 2.4527 2.4883 2.7065 2.8685 2.9805 3.0082 3.1957 3.4197 3.5991 3.8649 3.9341 4.7043 4.7847 5.5912 5.6004 10.7621 10.8170 11.9819 12.0593 12.4593 12.5488 13.7964 13.8127 k = 0.5000-0.0222 0.5967 ( 3142 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8692 -34.8691 -34.8691 -2.3231 -2.3157 2.3738 2.4479 2.4971 2.7161 2.8535 2.9862 3.0074 3.1872 3.4254 3.6106 3.8593 3.9318 4.6858 4.7661 5.5888 5.5981 10.9031 10.9541 11.8298 11.9103 12.5469 12.6506 13.6921 13.7226 k = 0.5000-0.0111 0.6045 ( 3156 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8693 -34.8693 -34.8692 -34.8692 -2.3230 -2.3156 2.3794 2.4443 2.5024 2.7239 2.8422 2.9898 3.0069 3.1816 3.4290 3.6177 3.8558 3.9304 4.6744 4.7547 5.5873 5.5967 11.0168 11.0625 11.7090 11.7946 12.6078 12.7239 13.6175 13.6606 k = 0.5000-0.0000 0.6124 ( 3156 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8693 -34.8693 -34.8692 -34.8692 -2.3230 -2.3156 2.3813 2.4431 2.5041 2.7271 2.8379 2.9911 3.0067 3.1797 3.4302 3.6201 3.8547 3.9300 4.6706 4.7509 5.5869 5.5962 11.0649 11.1073 11.6585 11.7474 12.6299 12.7513 13.5896 13.6382 k = 0.5000-0.0000 0.6124 ( 3156 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8693 -34.8693 -34.8692 -34.8692 -2.3230 -2.3156 2.3813 2.4431 2.5041 2.7271 2.8379 2.9911 3.0067 3.1797 3.4302 3.6201 3.8547 3.9300 4.6706 4.7509 5.5869 5.5962 11.0649 11.1073 11.6585 11.7474 12.6299 12.7513 13.5896 13.6382 k = 0.4931 0.0120 0.6124 ( 3156 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8693 -34.8693 -34.8692 -34.8692 -2.3232 -2.3158 2.3803 2.4430 2.5034 2.7251 2.8405 2.9872 3.0101 3.1803 3.4295 3.6184 3.8528 3.9303 4.6737 4.7540 5.5900 5.5997 11.0374 11.0817 11.6834 11.7699 12.6215 12.7398 13.6070 13.6531 k = 0.4861 0.0241 0.6124 ( 3144 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8692 -34.8691 -34.8691 -2.3239 -2.3166 2.3771 2.4427 2.5019 2.7201 2.8474 2.9800 3.0158 3.1820 3.4279 3.6138 3.8474 3.9300 4.6823 4.7626 5.6000 5.6106 10.9633 11.0114 11.7499 11.8310 12.6007 12.7106 13.6541 13.6942 k = 0.4792 0.0361 0.6124 ( 3140 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8692 -34.8691 -34.8691 -2.3250 -2.3177 2.3720 2.4415 2.5003 2.7137 2.8571 2.9719 3.0211 3.1848 3.4258 3.6072 3.8385 3.9272 4.6957 4.7750 5.6173 5.6294 10.8594 10.9107 11.8408 11.9155 12.5748 12.6729 13.7221 13.7548 k = 0.4722 0.0481 0.6124 ( 3142 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8692 -34.8691 -34.8691 -2.3264 -2.3192 2.3651 2.4389 2.4994 2.7073 2.8682 2.9638 3.0253 3.1888 3.4236 3.5995 3.8268 3.9210 4.7125 4.7896 5.6423 5.6565 10.7383 10.7916 11.9424 12.0097 12.5523 12.6353 13.8032 13.8291 k = 0.4653 0.0601 0.6124 ( 3147 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.3281 -2.3209 2.3568 2.4347 2.4994 2.7021 2.8796 2.9557 3.0282 3.1941 3.4217 3.5911 3.8129 3.9114 4.7312 4.8047 5.6752 5.6920 10.6077 10.6619 12.0438 12.1010 12.5436 12.6062 13.8917 13.9123 k = 0.4583 0.0722 0.6124 ( 3137 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8692 -34.8691 -34.8691 -2.3299 -2.3227 2.3475 2.4289 2.5006 2.6987 2.8904 2.9479 3.0300 3.2008 3.4205 3.5825 3.7973 3.8987 4.7505 4.8192 5.7159 5.7357 10.4720 10.5263 12.1312 12.1765 12.5629 12.5961 13.9834 14.0011 k = 0.4514 0.0842 0.6124 ( 3140 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8692 -34.8691 -34.8691 -2.3318 -2.3247 2.3374 2.4219 2.5026 2.6974 2.8996 2.9405 3.0309 3.2086 3.4199 3.5739 3.7806 3.8834 4.7692 4.8321 5.7637 5.7866 10.3345 10.3884 12.1844 12.2284 12.6195 12.6225 14.0749 14.0930 k = 0.4444 0.0962 0.6124 ( 3142 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8692 -34.8691 -34.8691 -2.3337 -2.3268 2.3270 2.4139 2.5052 2.6985 2.9056 2.9342 3.0314 3.2175 3.4202 3.5656 3.7632 3.8663 4.7865 4.8431 5.8179 5.8435 10.1980 10.2508 12.1998 12.2537 12.6872 12.7172 14.1641 14.1853 k = 0.4375 0.1083 0.6124 ( 3146 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8692 -34.8691 -2.3357 -2.3288 2.3167 2.4055 2.5080 2.7019 2.9065 2.9308 3.0319 3.2272 3.4215 3.5578 3.7455 3.8481 4.8019 4.8521 5.8769 5.9048 10.0646 10.1160 12.1950 12.2553 12.7898 12.8351 14.2489 14.2755 k = 0.4306 0.1203 0.6124 ( 3145 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.3376 -2.3308 2.3067 2.3971 2.5110 2.7074 2.9017 2.9303 3.0332 3.2374 3.4237 3.5506 3.7281 3.8293 4.8153 4.8591 5.9391 5.9687 9.9365 9.9861 12.1820 12.2443 12.9132 12.9659 14.3273 14.3611 k = 0.4236 0.1323 0.6124 ( 3147 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8692 -34.8691 -2.3393 -2.3326 2.2974 2.3888 2.5139 2.7148 2.8936 2.9303 3.0352 3.2478 3.4269 3.5439 3.7112 3.8107 4.8266 4.8643 6.0026 6.0330 9.8159 9.8632 12.1666 12.2287 13.0482 13.1043 14.3960 14.4393 k = 0.4167 0.1443 0.6124 ( 3159 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8694 -34.8693 -34.8692 -34.8691 -2.3410 -2.3343 2.2888 2.3811 2.5167 2.7238 2.8837 2.9293 3.0380 3.2580 3.4307 3.5379 3.6953 3.7928 4.8361 4.8679 6.0650 6.0954 9.7050 9.7496 12.1514 12.2125 13.1899 13.2474 14.4511 14.5065 k = 0.4097 0.1564 0.6124 ( 3153 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8693 -34.8693 -34.8692 -34.8691 -2.3424 -2.3358 2.2814 2.3742 2.5193 2.7342 2.8728 2.9275 3.0413 3.2677 3.4351 3.5326 3.6809 3.7763 4.8440 4.8703 6.1241 6.1538 9.6059 9.6476 12.1375 12.1974 13.3358 13.3935 14.4859 14.5568 k = 0.4028 0.1684 0.6124 ( 3155 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8693 -34.8693 -34.8692 -34.8691 -2.3436 -2.3371 2.2751 2.3682 2.5215 2.7456 2.8610 2.9252 3.0446 3.2766 3.4397 3.5280 3.6682 3.7615 4.8505 4.8717 6.1774 6.2056 9.5210 9.5594 12.1257 12.1844 13.4839 13.5410 14.4907 14.5770 k = 0.3958 0.1804 0.6124 ( 3159 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8694 -34.8693 -34.8692 -34.8691 -2.3446 -2.3381 2.2701 2.3635 2.5234 2.7576 2.8488 2.9229 3.0476 3.2840 3.4441 3.5241 3.6578 3.7493 4.8557 4.8721 6.2224 6.2487 9.4523 9.4875 12.1163 12.1740 13.6324 13.6880 14.4551 14.5449 k = 0.3889 0.1925 0.6124 ( 3153 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8693 -34.8693 -34.8692 -34.8691 -2.3453 -2.3389 2.2664 2.3600 2.5247 2.7696 2.8367 2.9211 3.0499 3.2897 3.4478 3.5212 3.6500 3.7400 4.8597 4.8719 6.2566 6.2811 9.4018 9.4340 12.1094 12.1665 13.7784 13.8306 14.3789 14.4576 k = 0.3819 0.2045 0.6124 ( 3158 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8693 -34.8693 -34.8692 -34.8692 -2.3457 -2.3393 2.2642 2.3578 2.5256 2.7802 2.8261 2.9198 3.0514 3.2933 3.4503 3.5193 3.6451 3.7343 4.8625 4.8714 6.2781 6.3011 9.3708 9.4010 12.1053 12.1619 13.9140 13.9561 14.2827 14.3485 k = 0.3750 0.2165 0.6124 ( 3150 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8693 -34.8693 -34.8692 -34.8691 -2.3458 -2.3395 2.2635 2.3571 2.5259 2.7852 2.8211 2.9194 3.0519 3.2946 3.4512 3.5187 3.6435 3.7323 4.8636 4.8711 6.2855 6.3079 9.3604 9.3899 12.1039 12.1604 14.0021 14.0042 14.2288 14.2818 k = 0.3750 0.2165 0.6124 ( 3150 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8693 -34.8693 -34.8692 -34.8691 -2.3458 -2.3395 2.2635 2.3571 2.5259 2.7852 2.8211 2.9194 3.0519 3.2946 3.4512 3.5187 3.6435 3.7323 4.8636 4.8711 6.2855 6.3079 9.3604 9.3899 12.1039 12.1604 14.0021 14.0042 14.2288 14.2818 k = 0.3681 0.2125 0.6010 ( 3156 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8693 -34.8693 -34.8692 -34.8691 -2.3508 -2.3442 2.2716 2.3632 2.5299 2.7816 2.8358 2.9097 3.0448 3.2869 3.4592 3.5180 3.6063 3.7162 4.8515 4.8540 6.3401 6.3636 9.4204 9.4474 12.2239 12.2901 13.8972 13.8977 14.1519 14.2200 k = 0.3611 0.2085 0.5897 ( 3146 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8692 -34.8691 -2.3565 -2.3499 2.2790 2.3665 2.5341 2.7793 2.8504 2.8998 3.0329 3.2781 3.4482 3.4980 3.5949 3.7219 4.8440 4.8460 6.3967 6.4211 9.4795 9.5040 12.3260 12.4026 13.7933 13.7962 14.0952 14.1789 k = 0.3542 0.2045 0.5784 ( 3142 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8692 -34.8692 -34.8691 -2.3632 -2.3565 2.2856 2.3676 2.5369 2.7786 2.8630 2.8911 3.0154 3.2673 3.4195 3.4663 3.6094 3.7439 4.8406 4.8467 6.4552 6.4805 9.5377 9.5599 12.4038 12.4898 13.6927 13.6973 14.0624 14.1607 k = 0.3472 0.2005 0.5670 ( 3146 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8692 -34.8692 -34.8691 -2.3709 -2.3641 2.2914 2.3669 2.5372 2.7798 2.8658 2.8906 2.9919 3.2535 3.3865 3.4323 3.6383 3.7747 4.8437 4.8532 6.5153 6.5416 9.5953 9.6152 12.4523 12.5446 13.5955 13.6011 14.0522 14.1614 k = 0.3403 0.1965 0.5557 ( 3146 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8692 -34.8692 -34.8691 -2.3796 -2.3728 2.2965 2.3647 2.5339 2.7827 2.8556 2.9003 2.9633 3.2357 3.3568 3.4020 3.6747 3.8104 4.8532 4.8654 6.5770 6.6043 9.6526 9.6701 12.4700 12.5641 13.5016 13.5077 14.0527 14.1649 k = 0.3333 0.1925 0.5443 ( 3150 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8692 -34.8692 -34.8691 -2.3895 -2.3827 2.3007 2.3615 2.5267 2.7867 2.8397 2.9078 2.9353 3.2136 3.3330 3.3785 3.7160 3.8492 4.8690 4.8831 6.6402 6.6683 9.7095 9.7247 12.4591 12.5505 13.4112 13.4172 14.0414 14.1468 k = 0.3264 0.1884 0.5330 ( 3148 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8692 -34.8692 -34.8691 -2.4005 -2.3937 2.3041 2.3572 2.5157 2.7912 2.8178 2.8902 2.9323 3.1887 3.3151 3.3621 3.7613 3.8903 4.8909 4.9063 6.7047 6.7338 9.7661 9.7791 12.4244 12.5098 13.3242 13.3298 14.0040 14.0985 k = 0.3194 0.1844 0.5217 ( 3148 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8692 -34.8692 -34.8691 -2.4127 -2.4060 2.3067 2.3520 2.5012 2.7869 2.7952 2.8646 2.9418 3.1633 3.3022 3.3513 3.8100 3.9333 4.9190 4.9349 6.7705 6.8004 9.8224 9.8332 12.3716 12.4493 13.2406 13.2456 13.9445 14.0294 k = 0.3125 0.1804 0.5103 ( 3156 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8693 -34.8693 -34.8692 -34.8691 -2.4262 -2.4196 2.3083 2.3458 2.4840 2.7477 2.7978 2.8441 2.9516 3.1398 3.2931 3.3446 3.8619 3.9781 4.9530 4.9687 6.8374 6.8681 9.8783 9.8869 12.3059 12.3753 13.1605 13.1647 13.8720 13.9496 k = 0.3056 0.1764 0.4990 ( 3134 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1572 -34.8693 -34.8692 -34.8691 -34.8691 -2.4410 -2.4346 2.3090 2.3385 2.4650 2.7042 2.7984 2.8276 2.9609 3.1196 3.2868 3.3406 3.9168 4.0249 4.9931 5.0079 6.9052 6.9368 9.9336 9.9401 12.2317 12.2929 13.0841 13.0874 13.7928 13.8648 k = 0.2986 0.1724 0.4876 ( 3134 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1572 -34.8693 -34.8692 -34.8691 -34.8691 -2.4572 -2.4508 2.3084 2.3294 2.4452 2.6597 2.7965 2.8131 2.9692 3.1034 3.2822 3.3382 3.9745 4.0737 5.0389 5.0523 6.9738 7.0063 9.9880 9.9924 12.1523 12.2056 13.0112 13.0135 13.7102 13.7777 k = 0.2917 0.1684 0.4763 ( 3132 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1572 -34.8693 -34.8692 -34.8691 -34.8691 -2.4746 -2.4684 2.3064 2.3183 2.4258 2.6163 2.7921 2.7996 2.9766 3.0912 3.2785 3.3368 4.0349 4.1245 5.0904 5.1018 7.0432 7.0764 10.0410 10.0433 12.0705 12.1163 12.9418 12.9431 13.6262 13.6899 k = 0.2847 0.1644 0.4649 ( 3124 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1572 -34.8692 -34.8692 -34.8691 -34.8691 -2.4934 -2.4874 2.3028 2.3047 2.4080 2.5754 2.7856 2.7866 2.9834 3.0827 3.2754 3.3360 4.0980 4.1777 5.1475 5.1564 7.1131 7.1472 10.0923 10.0925 11.9885 12.0273 12.8761 12.8764 13.5420 13.6024 k = 0.2778 0.1604 0.4536 ( 3130 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1572 -34.8693 -34.8692 -34.8691 -34.8691 -2.5135 -2.5077 2.2884 2.2972 2.3924 2.5380 2.7740 2.7774 2.9895 3.0770 3.2722 3.3353 4.1635 4.2332 5.2099 5.2159 7.1834 7.2183 10.1389 10.1407 11.9083 11.9406 12.8134 12.8140 13.4583 13.5158 k = 0.2708 0.1564 0.4423 ( 3130 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1572 -34.8692 -34.8692 -34.8691 -34.8691 -2.5349 -2.5293 2.2698 2.2893 2.3794 2.5049 2.7616 2.7680 2.9951 3.0737 3.2690 3.3345 4.2315 4.2912 5.2774 5.2804 7.2540 7.2897 10.1817 10.1855 11.8318 11.8581 12.7541 12.7556 13.3756 13.4304 k = 0.2639 0.1524 0.4309 ( 3130 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1572 -34.8692 -34.8692 -34.8691 -34.8691 -2.5575 -2.5522 2.2498 2.2790 2.3685 2.4764 2.7494 2.7577 3.0003 3.0721 3.2654 3.3333 4.3017 4.3518 5.3496 5.3499 7.3247 7.3611 10.2196 10.2252 11.7611 11.7817 12.6984 12.7008 13.2942 13.3466 k = 0.2569 0.1483 0.4196 ( 3126 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1572 -34.8692 -34.8692 -34.8691 -34.8690 -2.5814 -2.5763 2.2293 2.2662 2.3592 2.4528 2.7374 2.7468 3.0053 3.0717 3.2613 3.3316 4.3741 4.4151 5.4235 5.4271 7.3953 7.4325 10.2510 10.2583 11.6982 11.7136 12.6466 12.6498 13.2145 13.2645 k = 0.2500 0.1443 0.4082 ( 3134 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1572 -34.8692 -34.8692 -34.8691 -34.8691 -2.6063 -2.6015 2.2090 2.2513 2.3511 2.4337 2.7255 2.7357 3.0101 3.0721 3.2568 3.3294 4.4485 4.4809 5.5019 5.5088 7.4657 7.5037 10.2742 10.2829 11.6452 11.6560 12.5984 12.6024 13.1366 13.1844 k = 0.2431 0.1403 0.3969 ( 3126 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1572 -34.8692 -34.8692 -34.8691 -34.8690 -2.6324 -2.6278 2.1898 2.2352 2.3438 2.4184 2.7137 2.7243 3.0148 3.0732 3.2520 3.3265 4.5248 4.5493 5.5846 5.5948 7.5357 7.5744 10.2874 10.2970 11.6042 11.6110 12.5539 12.5587 13.0609 13.1065 k = 0.2361 0.1363 0.3856 ( 3124 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8692 -34.8692 -34.8690 -34.8690 -2.6594 -2.6551 2.1719 2.2186 2.3369 2.4061 2.7020 2.7129 3.0195 3.0748 3.2467 3.3230 4.6030 4.6202 5.6715 5.6848 7.6052 7.6446 10.2890 10.2990 11.5769 11.5805 12.5132 12.5187 12.9874 13.0308 k = 0.2292 0.1323 0.3742 ( 3124 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8692 -34.8692 -34.8690 -34.8690 -2.6873 -2.6833 2.1556 2.2025 2.3304 2.3959 2.6904 2.7014 3.0242 3.0768 3.2410 3.3190 4.6829 4.6935 5.7623 5.7787 7.6739 7.7140 10.2783 10.2878 11.5644 11.5655 12.4761 12.4821 12.9164 12.9576 k = 0.2222 0.1283 0.3629 ( 3124 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8692 -34.8692 -34.8690 -34.8690 -2.7160 -2.7122 2.1412 2.1873 2.3241 2.3872 2.6789 2.6899 3.0289 3.0791 3.2351 3.3143 4.7645 4.7692 5.8569 5.8762 7.7416 7.7824 10.2550 10.2634 11.5663 11.5668 12.4426 12.4491 12.8479 12.8869 k = 0.2153 0.1243 0.3515 ( 3128 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8692 -34.8692 -34.8690 -34.8690 -2.7454 -2.7419 2.1288 2.1736 2.3180 2.3793 2.6676 2.6785 3.0337 3.0816 3.2290 3.3092 4.8472 4.8477 5.9551 5.9771 7.8083 7.8497 10.2202 10.2267 11.5818 11.5832 12.4125 12.4193 12.7823 12.8189 k = 0.2083 0.1203 0.3402 ( 3126 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8692 -34.8692 -34.8690 -34.8690 -2.7753 -2.7721 2.1183 2.1615 2.3119 2.3721 2.6563 2.6671 3.0386 3.0844 3.2229 3.3037 4.9272 4.9323 6.0567 6.0812 7.8737 7.9157 10.1753 10.1795 11.6102 11.6120 12.3859 12.3928 12.7198 12.7537 k = 0.2014 0.1163 0.3289 ( 3118 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8692 -34.8691 -34.8690 -34.8690 -2.8057 -2.8027 2.1099 2.1513 2.3059 2.3651 2.6452 2.6557 3.0436 3.0875 3.2168 3.2980 5.0093 5.0184 6.1613 6.1882 7.9376 7.9802 10.1222 10.1237 11.6494 11.6513 12.3625 12.3692 12.6606 12.6915 k = 0.1944 0.1123 0.3175 ( 3122 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8692 -34.8691 -34.8690 -34.8690 -2.8364 -2.8337 2.1034 2.1429 2.3000 2.3583 2.6342 2.6444 3.0487 3.0907 3.2107 3.2920 5.0933 5.1057 6.2689 6.2979 7.9999 8.0430 10.0613 10.0628 11.6968 11.6989 12.3421 12.3482 12.6052 12.6324 k = 0.1875 0.1083 0.3062 ( 3126 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8692 -34.8691 -34.8690 -34.8690 -2.8673 -2.8648 2.0987 2.1364 2.2940 2.3515 2.6233 2.6331 3.0539 3.0940 3.2048 3.2858 5.1790 5.1943 6.3790 6.4101 8.0604 8.1039 9.9943 9.9987 11.7503 11.7527 12.3245 12.3295 12.5541 12.5769 k = 0.1806 0.1042 0.2948 ( 3122 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8692 -34.8691 -34.8690 -34.8690 -2.8983 -2.8960 2.0958 2.1317 2.2881 2.3448 2.6126 2.6220 3.0592 3.0976 3.1992 3.2796 5.2663 5.2840 6.4914 6.5244 8.1189 8.1628 9.9240 9.9316 11.8075 11.8107 12.3095 12.3126 12.5080 12.5252 k = 0.1736 0.1002 0.2835 ( 3128 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8692 -34.8692 -34.8690 -34.8690 -2.9292 -2.9272 2.0946 2.1287 2.2823 2.3379 2.6021 2.6110 3.0646 3.1013 3.1938 3.2733 5.3550 5.3747 6.6060 6.6407 8.1753 8.2195 9.8518 9.8624 11.8659 11.8706 12.2969 12.2970 12.4682 12.4780 k = 0.1667 0.0962 0.2722 ( 3128 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8692 -34.8691 -34.8690 -34.8690 -2.9600 -2.9582 2.0949 2.1273 2.2764 2.3309 2.5918 2.6003 3.0701 3.1051 3.1888 3.2670 5.4451 5.4662 6.7222 6.7586 8.2294 8.2739 9.7788 9.7923 11.9225 11.9299 12.2824 12.2866 12.4362 12.4363 k = 0.1597 0.0922 0.2608 ( 3132 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8692 -34.8692 -34.8690 -34.8690 -2.9905 -2.9889 2.0966 2.1272 2.2707 2.3239 2.5818 2.5897 3.0756 3.1090 3.1841 3.2608 5.5362 5.5584 6.8398 6.8779 8.2811 8.3258 9.7056 9.7222 11.9735 11.9853 12.2689 12.2785 12.4015 12.4141 k = 0.1528 0.0882 0.2495 ( 3126 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -3.0205 -3.0191 2.0995 2.1285 2.2650 2.3167 2.5721 2.5795 3.0812 3.1131 3.1799 3.2548 5.6283 5.6512 6.9586 6.9981 8.3304 8.3753 9.6332 9.6525 12.0138 12.0319 12.2577 12.2725 12.3771 12.4039 k = 0.1458 0.0842 0.2381 ( 3122 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -3.0501 -3.0489 2.1035 2.1309 2.2594 2.3096 2.5627 2.5696 3.0868 3.1172 3.1760 3.2490 5.7211 5.7444 7.0779 7.1190 8.3771 8.4221 9.5620 9.5840 12.0385 12.0640 12.2501 12.2673 12.3684 12.4076 k = 0.1389 0.0802 0.2268 ( 3126 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -3.0790 -3.0779 2.1084 2.1342 2.2538 2.3023 2.5537 2.5600 3.0924 3.1213 3.1726 3.2433 5.8143 5.8376 7.1976 7.2400 8.4212 8.4662 9.4924 9.5172 12.0462 12.0782 12.2454 12.2599 12.3799 12.4254 k = 0.1319 0.0762 0.2155 ( 3134 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -3.1072 -3.1063 2.1139 2.1382 2.2484 2.2951 2.5452 2.5509 3.0979 3.1253 3.1696 3.2377 5.9076 5.9307 7.3171 7.3609 8.4625 8.5076 9.4251 9.4523 12.0406 12.0769 12.2409 12.2498 12.4077 12.4541 k = 0.1250 0.0722 0.2041 ( 3130 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -3.1345 -3.1337 2.1201 2.1429 2.2432 2.2878 2.5372 2.5424 3.1035 3.1295 3.1670 3.2325 6.0009 6.0235 7.4360 7.4812 8.5012 8.5463 9.3603 9.3898 12.0275 12.0659 12.2350 12.2384 12.4428 12.4879 k = 0.1181 0.0682 0.1928 ( 3136 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -3.1609 -3.1603 2.1266 2.1479 2.2381 2.2807 2.5297 2.5344 3.1090 3.1336 3.1648 3.2274 6.0937 6.1155 7.5537 7.6002 8.5371 8.5823 9.2984 9.3300 12.0109 12.0501 12.2263 12.2273 12.4772 12.5207 k = 0.1111 0.0642 0.1814 ( 3144 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -3.1863 -3.1857 2.1333 2.1532 2.2331 2.2735 2.5228 2.5269 3.1144 3.1375 3.1631 3.2226 6.1857 6.2064 7.6697 7.7175 8.5702 8.6155 9.2399 9.2733 11.9933 12.0325 12.2138 12.2180 12.5059 12.5478 k = 0.1042 0.0601 0.1701 ( 3138 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -3.2106 -3.2101 2.1402 2.1587 2.2285 2.2666 2.5166 2.5202 3.1197 3.1415 3.1617 3.2180 6.2764 6.2958 7.7834 7.8325 8.6007 8.6462 9.1850 9.2200 11.9762 12.0148 12.2011 12.2076 12.5251 12.5654 k = 0.0972 0.0561 0.1588 ( 3136 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -3.2336 -3.2333 2.1470 2.1641 2.2240 2.2598 2.5111 2.5142 3.1249 3.1453 3.1607 3.2136 6.3654 6.3833 7.8942 7.9445 8.6284 8.6743 9.1341 9.1702 11.9603 11.9979 12.1882 12.1964 12.5327 12.5711 k = 0.0903 0.0521 0.1474 ( 3137 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -3.2554 -3.2551 2.1536 2.1693 2.2198 2.2532 2.5062 2.5088 3.1299 3.1489 3.1600 3.2095 6.4522 6.4684 8.0013 8.0527 8.6535 8.6999 9.0876 9.1243 11.9459 11.9820 12.1755 12.1848 12.5275 12.5636 k = 0.0833 0.0481 0.1361 ( 3137 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -3.2759 -3.2756 2.1599 2.1742 2.2159 2.2469 2.5021 2.5043 3.1347 3.1524 3.1597 3.2055 6.5362 6.5506 8.1040 8.1563 8.6760 8.7232 9.0459 9.0824 11.9331 11.9673 12.1634 12.1733 12.5097 12.5431 k = 0.0764 0.0441 0.1247 ( 3145 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -3.2949 -3.2948 2.1658 2.1788 2.2123 2.2407 2.4986 2.5004 3.1392 3.1556 3.1596 3.2018 6.6167 6.6292 8.2014 8.2543 8.6960 8.7442 9.0092 9.0449 11.9217 11.9535 12.1523 12.1623 12.4807 12.5108 k = 0.0694 0.0401 0.1134 ( 3141 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -3.3125 -3.3124 2.1713 2.1829 2.2090 2.2349 2.4958 2.4972 3.1436 3.1586 3.1598 3.1982 6.6933 6.7038 8.2927 8.3457 8.7139 8.7632 8.9779 9.0118 11.9114 11.9403 12.1427 12.1524 12.4428 12.4691 k = 0.0625 0.0361 0.1021 ( 3141 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -3.3286 -3.3285 2.1762 2.1866 2.2061 2.2294 2.4936 2.4947 3.1476 3.1603 3.1613 3.1949 6.7651 6.7736 8.3768 8.4291 8.7301 8.7804 8.9523 8.9834 11.9017 11.9270 12.1351 12.1439 12.3989 12.4212 k = 0.0556 0.0321 0.0907 ( 3143 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -3.3431 -3.3430 2.1806 2.1897 2.2035 2.2243 2.4920 2.4928 3.1513 3.1611 3.1638 3.1916 6.8316 6.8382 8.4525 8.5027 8.7458 8.7962 8.9324 8.9597 11.8922 11.9132 12.1297 12.1373 12.3523 12.3703 k = 0.0486 0.0281 0.0794 ( 3135 PWs) bands (ev): -68.2155 -68.2155 -35.1571 -35.1571 -34.8690 -34.8690 -34.8690 -34.8690 -3.3560 -3.3560 2.1845 2.1924 2.2014 2.2196 2.4909 2.4914 3.1547 3.1621 3.1659 3.1886 6.8919 6.8968 8.5186 8.5643 8.7629 8.8112 8.9180 8.9408 11.8822 11.8986 12.1267 12.1327 12.3060 12.3197 k = 0.0417 0.0241 0.0680 ( 3135 PWs) bands (ev): -68.2155 -68.2155 -35.1571 -35.1571 -34.8690 -34.8690 -34.8690 -34.8690 -3.3673 -3.3672 2.1878 2.1946 2.1997 2.2152 2.4901 2.4904 3.1577 3.1634 3.1678 3.1857 6.9456 6.9489 8.5737 8.6113 8.7837 8.8262 8.9083 8.9265 11.8713 11.8831 12.1258 12.1301 12.2626 12.2722 k = 0.0347 0.0200 0.0567 ( 3131 PWs) bands (ev): -68.2155 -68.2155 -35.1571 -35.1571 -34.8690 -34.8690 -34.8690 -34.8690 -3.3769 -3.3768 2.1906 2.1962 2.1985 2.2113 2.4896 2.4898 3.1604 3.1648 3.1692 3.1830 6.9919 6.9940 8.6166 8.6431 8.8090 8.8419 8.9025 8.9162 11.8594 11.8670 12.1267 12.1295 12.2243 12.2304 k = 0.0278 0.0160 0.0454 ( 3131 PWs) bands (ev): -68.2155 -68.2155 -35.1571 -35.1571 -34.8690 -34.8690 -34.8690 -34.8690 -3.3847 -3.3847 2.1929 2.1975 2.1977 2.2078 2.4894 2.4895 3.1627 3.1664 3.1704 3.1804 7.0304 7.0316 8.6474 8.6626 8.8364 8.8584 8.8995 8.9094 11.8471 11.8513 12.1288 12.1303 12.1924 12.1956 k = 0.0208 0.0120 0.0340 ( 3131 PWs) bands (ev): -68.2155 -68.2155 -35.1571 -35.1571 -34.8690 -34.8690 -34.8690 -34.8690 -3.3909 -3.3909 2.1947 2.1973 2.1983 2.2048 2.4893 2.4893 3.1648 3.1679 3.1711 3.1779 7.0608 7.0613 8.6673 8.6741 8.8616 8.8746 8.8983 8.9051 11.8352 11.8370 12.1313 12.1319 12.1676 12.1689 k = 0.0139 0.0080 0.0227 ( 3131 PWs) bands (ev): -68.2155 -68.2155 -35.1571 -35.1571 -34.8690 -34.8690 -34.8690 -34.8690 -3.3953 -3.3953 2.1961 2.1975 2.1987 2.2023 2.4892 2.4892 3.1669 3.1692 3.1715 3.1755 7.0826 7.0827 8.6788 8.6809 8.8815 8.8882 8.8982 8.9025 11.8251 11.8257 12.1337 12.1338 12.1499 12.1502 k = 0.0069 0.0040 0.0113 ( 3129 PWs) bands (ev): -68.2155 -68.2155 -35.1571 -35.1571 -34.8690 -34.8690 -34.8690 -34.8690 -3.3979 -3.3979 2.1972 2.1980 2.1988 2.2002 2.4892 2.4892 3.1689 3.1703 3.1715 3.1732 7.0957 7.0957 8.6844 8.6847 8.8943 8.8971 8.8988 8.9008 11.8183 11.8184 12.1352 12.1352 12.1393 12.1393 k = 0.0000 0.0000 0.0000 ( 3119 PWs) bands (ev): -68.2155 -68.2155 -35.1571 -35.1571 -34.8690 -34.8690 -34.8690 -34.8690 -3.3988 -3.3988 2.1986 2.1986 2.1986 2.1986 2.4893 2.4893 3.1711 3.1711 3.1711 3.1711 7.1001 7.1001 8.6860 8.6860 8.8996 8.8996 8.8996 8.8996 11.8159 11.8159 12.1358 12.1358 12.1358 12.1358 k = 0.0000 0.0000 0.0000 ( 3119 PWs) bands (ev): -68.2155 -68.2155 -35.1571 -35.1571 -34.8690 -34.8690 -34.8690 -34.8690 -3.3988 -3.3988 2.1986 2.1986 2.1986 2.1986 2.4893 2.4893 3.1711 3.1711 3.1711 3.1711 7.1001 7.1001 8.6860 8.6860 8.8996 8.8996 8.8996 8.8996 11.8159 11.8159 12.1358 12.1358 12.1358 12.1358 k = 0.0114 0.0066 0.0046 ( 3125 PWs) bands (ev): -68.2155 -68.2155 -35.1571 -35.1571 -34.8690 -34.8690 -34.8690 -34.8690 -3.3979 -3.3979 2.1972 2.1984 2.1984 2.2003 2.4892 2.4892 3.1689 3.1709 3.1709 3.1733 7.0957 7.0957 8.6846 8.6846 8.8954 8.8982 8.8982 8.8991 11.8184 11.8184 12.1363 12.1363 12.1383 12.1384 k = 0.0227 0.0131 0.0093 ( 3125 PWs) bands (ev): -68.2155 -68.2155 -35.1571 -35.1571 -34.8690 -34.8690 -34.8690 -34.8690 -3.3953 -3.3953 2.1964 2.1979 2.1979 2.2024 2.4893 2.4893 3.1669 3.1703 3.1703 3.1757 7.0825 7.0825 8.6803 8.6803 8.8867 8.8941 8.8943 8.8943 11.8258 11.8258 12.1377 12.1377 12.1457 12.1459 k = 0.0341 0.0197 0.0139 ( 3131 PWs) bands (ev): -68.2155 -68.2155 -35.1571 -35.1571 -34.8690 -34.8690 -34.8690 -34.8690 -3.3908 -3.3908 2.1959 2.1971 2.1971 2.2049 2.4893 2.4893 3.1649 3.1693 3.1693 3.1782 7.0605 7.0605 8.6731 8.6731 8.8736 8.8846 8.8883 8.8883 11.8379 11.8379 12.1403 12.1403 12.1578 12.1582 k = 0.0455 0.0262 0.0186 ( 3131 PWs) bands (ev): -68.2155 -68.2155 -35.1571 -35.1571 -34.8690 -34.8690 -34.8690 -34.8690 -3.3847 -3.3847 2.1959 2.1960 2.1960 2.2078 2.4894 2.4894 3.1631 3.1679 3.1679 3.1808 7.0297 7.0297 8.6629 8.6629 8.8563 8.8707 8.8806 8.8806 11.8544 11.8544 12.1443 12.1443 12.1743 12.1750 k = 0.0568 0.0328 0.0232 ( 3131 PWs) bands (ev): -68.2155 -68.2155 -35.1571 -35.1571 -34.8690 -34.8690 -34.8690 -34.8690 -3.3768 -3.3768 2.1946 2.1946 2.1963 2.2112 2.4897 2.4897 3.1615 3.1662 3.1662 3.1835 6.9902 6.9902 8.6494 8.6494 8.8349 8.8528 8.8721 8.8721 11.8748 11.8748 12.1499 12.1499 12.1947 12.1957 k = 0.0682 0.0394 0.0278 ( 3134 PWs) bands (ev): -68.2155 -68.2155 -35.1571 -35.1571 -34.8690 -34.8690 -34.8690 -34.8690 -3.3671 -3.3671 2.1927 2.1927 2.1972 2.2149 2.4903 2.4903 3.1601 3.1641 3.1641 3.1863 6.9420 6.9420 8.6325 8.6325 8.8098 8.8309 8.8635 8.8635 11.8986 11.8986 12.1576 12.1576 12.2183 12.2197 k = 0.0795 0.0459 0.0325 ( 3140 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8690 -34.8690 -34.8690 -34.8690 -3.3558 -3.3558 2.1903 2.1903 2.1984 2.2189 2.4911 2.4911 3.1588 3.1617 3.1617 3.1892 6.8852 6.8852 8.6119 8.6119 8.7813 8.8054 8.8558 8.8558 11.9253 11.9253 12.1674 12.1674 12.2443 12.2462 k = 0.0909 0.0525 0.0371 ( 3137 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8690 -34.8690 -34.8690 -34.8690 -3.3429 -3.3429 2.1876 2.1876 2.2000 2.2232 2.4924 2.4924 3.1578 3.1590 3.1590 3.1922 6.8202 6.8202 8.5875 8.5875 8.7496 8.7766 8.8496 8.8496 11.9542 11.9542 12.1794 12.1794 12.2720 12.2744 k = 0.1023 0.0590 0.0418 ( 3149 PWs) bands (ev): -68.2156 -68.2156 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -3.3283 -3.3283 2.1843 2.1843 2.2018 2.2278 2.4940 2.4940 3.1560 3.1560 3.1570 3.1953 6.7472 6.7472 8.5595 8.5595 8.7151 8.7448 8.8454 8.8454 11.9848 11.9848 12.1936 12.1936 12.3003 12.3033 k = 0.1136 0.0656 0.0464 ( 3131 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8690 -34.8690 -34.8690 -34.8690 -3.3122 -3.3122 2.1807 2.1807 2.2042 2.2326 2.4964 2.4964 3.1528 3.1528 3.1566 3.1987 6.6668 6.6668 8.5282 8.5282 8.6781 8.7104 8.8436 8.8436 12.0169 12.0169 12.2097 12.2097 12.3283 12.3318 k = 0.1250 0.0722 0.0510 ( 3143 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -3.2946 -3.2946 2.1766 2.1766 2.2067 2.2377 2.4993 2.4993 3.1492 3.1492 3.1563 3.2021 6.5794 6.5794 8.4937 8.4937 8.6390 8.6736 8.8439 8.8439 12.0499 12.0499 12.2270 12.2270 12.3547 12.3587 k = 0.1364 0.0787 0.0557 ( 3131 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -3.2755 -3.2755 2.1721 2.1721 2.2096 2.2429 2.5029 2.5029 3.1456 3.1456 3.1565 3.2057 6.4856 6.4856 8.4565 8.4565 8.5982 8.6349 8.8465 8.8465 12.0838 12.0838 12.2450 12.2450 12.3786 12.3829 k = 0.1477 0.0853 0.0603 ( 3131 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -3.2551 -3.2551 2.1674 2.1674 2.2128 2.2482 2.5071 2.5071 3.1417 3.1417 3.1570 3.2095 6.3861 6.3861 8.4171 8.4171 8.5558 8.5944 8.8511 8.8511 12.1182 12.1182 12.2629 12.2629 12.3988 12.4033 k = 0.1591 0.0919 0.0649 ( 3128 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -3.2333 -3.2333 2.1623 2.1623 2.2161 2.2537 2.5120 2.5120 3.1377 3.1377 3.1578 3.2134 6.2815 6.2815 8.3758 8.3758 8.5121 8.5525 8.8574 8.8574 12.1528 12.1528 12.2802 12.2802 12.4145 12.4190 k = 0.1705 0.0984 0.0696 ( 3122 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8690 -34.8690 -34.8690 -34.8690 -3.2103 -3.2103 2.1573 2.1573 2.2197 2.2591 2.5176 2.5176 3.1336 3.1336 3.1591 3.2175 6.1724 6.1724 8.3331 8.3331 8.4676 8.5094 8.8653 8.8653 12.1865 12.1865 12.2970 12.2970 12.4249 12.4292 k = 0.1818 0.1050 0.0742 ( 3128 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -3.1861 -3.1861 2.1521 2.1521 2.2234 2.2646 2.5238 2.5238 3.1294 3.1294 3.1607 3.2217 6.0596 6.0596 8.2893 8.2893 8.4224 8.4655 8.8742 8.8742 12.2170 12.2170 12.3148 12.3148 12.4296 12.4333 k = 0.1932 0.1115 0.0789 ( 3122 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -3.1609 -3.1609 2.1471 2.1471 2.2273 2.2700 2.5306 2.5306 3.1252 3.1252 3.1629 3.2261 5.9436 5.9436 8.2447 8.2447 8.3767 8.4210 8.8841 8.8841 12.2404 12.2404 12.3369 12.3369 12.4284 12.4313 k = 0.2045 0.1181 0.0835 ( 3122 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -3.1347 -3.1347 2.1423 2.1423 2.2313 2.2754 2.5379 2.5379 3.1210 3.1210 3.1654 3.2307 5.8251 5.8251 8.1996 8.1996 8.3309 8.3760 8.8946 8.8946 12.2532 12.2532 12.3664 12.3664 12.4213 12.4234 k = 0.2159 0.1247 0.0881 ( 3122 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -3.1077 -3.1077 2.1381 2.1381 2.2354 2.2806 2.5457 2.5457 3.1167 3.1167 3.1684 3.2355 5.7047 5.7047 8.1543 8.1543 8.2851 8.3309 8.9055 8.9055 12.2558 12.2558 12.4025 12.4025 12.4088 12.4098 k = 0.2273 0.1312 0.0928 ( 3131 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -3.0799 -3.0799 2.1343 2.1343 2.2395 2.2856 2.5538 2.5538 3.1125 3.1125 3.1719 3.2403 5.5830 5.5830 8.1089 8.1089 8.2395 8.2857 8.9165 8.9165 12.2506 12.2506 12.3912 12.3914 12.4427 12.4427 k = 0.2386 0.1378 0.0974 ( 3125 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8691 -34.8691 -34.8690 -34.8690 -3.0514 -3.0514 2.1314 2.1314 2.2437 2.2904 2.5622 2.5622 3.1085 3.1085 3.1760 3.2454 5.4604 5.4604 8.0638 8.0638 8.1943 8.2408 8.9276 8.9276 12.2395 12.2395 12.3685 12.3698 12.4849 12.4849 k = 0.2500 0.1443 0.1021 ( 3134 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8692 -34.8692 -34.8690 -34.8690 -3.0225 -3.0225 2.1294 2.1294 2.2479 2.2949 2.5708 2.5708 3.1044 3.1044 3.1805 3.2506 5.3376 5.3376 8.0190 8.0190 8.1497 8.1963 8.9385 8.9385 12.2240 12.2240 12.3423 12.3447 12.5278 12.5278 k = 0.2614 0.1509 0.1067 ( 3134 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8692 -34.8692 -34.8690 -34.8690 -2.9932 -2.9932 2.1285 2.1285 2.2521 2.2992 2.5796 2.5796 3.1005 3.1005 3.1855 3.2558 5.2150 5.2150 7.9749 7.9749 8.1059 8.1523 8.9490 8.9490 12.2049 12.2049 12.3134 12.3169 12.5702 12.5702 k = 0.2727 0.1575 0.1113 ( 3143 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8692 -34.8692 -34.8690 -34.8690 -2.9637 -2.9637 2.1288 2.1288 2.2562 2.3032 2.5883 2.5883 3.0967 3.0967 3.1908 3.2611 5.0931 5.0931 7.9316 7.9316 8.0631 8.1090 8.9592 8.9592 12.1832 12.1832 12.2826 12.2871 12.6114 12.6114 k = 0.2841 0.1640 0.1160 ( 3137 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8692 -34.8692 -34.8690 -34.8690 -2.9341 -2.9341 2.1305 2.1305 2.2603 2.3068 2.5971 2.5971 3.0930 3.0930 3.1967 3.2665 4.9723 4.9723 7.8892 7.8892 8.0213 8.0666 8.9689 8.9689 12.1596 12.1596 12.2506 12.2559 12.6507 12.6507 k = 0.2955 0.1706 0.1206 ( 3137 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8692 -34.8692 -34.8690 -34.8690 -2.9046 -2.9046 2.1337 2.1337 2.2643 2.3102 2.6057 2.6057 3.0894 3.0894 3.2029 3.2719 4.8530 4.8530 7.8479 7.8479 7.9807 8.0253 8.9780 8.9780 12.1347 12.1347 12.2180 12.2239 12.6875 12.6875 k = 0.3068 0.1771 0.1253 ( 3143 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8692 -34.8692 -34.8690 -34.8690 -2.8753 -2.8753 2.1384 2.1384 2.2682 2.3132 2.6141 2.6141 3.0858 3.0858 3.2095 3.2772 4.7357 4.7357 7.8079 7.8079 7.9416 7.9851 8.9864 8.9864 12.1090 12.1090 12.1852 12.1916 12.7212 12.7212 k = 0.3182 0.1837 0.1299 ( 3131 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8692 -34.8692 -34.8690 -34.8690 -2.8464 -2.8464 2.1450 2.1450 2.2721 2.3159 2.6222 2.6222 3.0824 3.0824 3.2165 3.2825 4.6208 4.6208 7.7693 7.7693 7.9040 7.9463 8.9943 8.9943 12.0831 12.0831 12.1528 12.1596 12.7516 12.7516 k = 0.3295 0.1903 0.1345 ( 3124 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8692 -34.8692 -34.8690 -34.8690 -2.8181 -2.8181 2.1533 2.1533 2.2759 2.3182 2.6300 2.6300 3.0789 3.0789 3.2237 3.2877 4.5088 4.5088 7.7322 7.7322 7.8680 7.9089 9.0015 9.0015 12.0572 12.0572 12.1211 12.1281 12.7784 12.7784 k = 0.3409 0.1968 0.1392 ( 3124 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8692 -34.8692 -34.8690 -34.8690 -2.7906 -2.7906 2.1635 2.1635 2.2795 2.3201 2.6374 2.6374 3.0753 3.0753 3.2310 3.2927 4.4000 4.4000 7.6969 7.6969 7.8338 7.8731 9.0080 9.0080 12.0318 12.0318 12.0904 12.0976 12.8017 12.8017 k = 0.3523 0.2034 0.1438 ( 3130 PWs) bands (ev): -68.2155 -68.2155 -35.1572 -35.1572 -34.8692 -34.8692 -34.8690 -34.8690 -2.7639 -2.7639 2.1756 2.1756 2.2830 2.3217 2.6443 2.6443 3.0714 3.0714 3.2385 3.2974 4.2950 4.2950 7.6633 7.6633 7.8016 7.8390 9.0139 9.0139 12.0072 12.0072 12.0610 12.0681 12.8215 12.8215 k = 0.3636 0.2099 0.1485 ( 3148 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8692 -34.8692 -34.8691 -34.8691 -2.7384 -2.7384 2.1896 2.1896 2.2863 2.3229 2.6507 2.6507 3.0671 3.0671 3.2460 3.3018 4.1942 4.1942 7.6317 7.6317 7.7713 7.8067 9.0191 9.0191 11.9835 11.9835 12.0331 12.0401 12.8381 12.8381 k = 0.3750 0.2165 0.1531 ( 3142 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8692 -34.8692 -34.8691 -34.8691 -2.7141 -2.7141 2.2055 2.2055 2.2896 2.3238 2.6566 2.6566 3.0625 3.0625 3.2536 3.3060 4.0982 4.0982 7.6021 7.6021 7.7432 7.7763 9.0238 9.0238 11.9613 11.9613 12.0070 12.0138 12.8517 12.8517 k = 0.3864 0.2231 0.1577 ( 3142 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8692 -34.8692 -34.8691 -34.8691 -2.6912 -2.6912 2.2232 2.2232 2.2927 2.3244 2.6619 2.6619 3.0571 3.0571 3.2610 3.3097 4.0076 4.0076 7.5747 7.5747 7.7173 7.7481 9.0279 9.0279 11.9404 11.9404 11.9827 11.9892 12.8627 12.8627 k = 0.3977 0.2296 0.1624 ( 3157 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.6700 -2.6700 2.2424 2.2424 2.2957 2.3247 2.6666 2.6666 3.0508 3.0508 3.2683 3.3130 3.9229 3.9229 7.5496 7.5496 7.6937 7.7219 9.0315 9.0315 11.9211 11.9211 11.9605 11.9666 12.8714 12.8714 k = 0.4091 0.2362 0.1670 ( 3148 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.6505 -2.6505 2.2630 2.2630 2.2986 2.3248 2.6708 2.6708 3.0435 3.0435 3.2754 3.3158 3.8450 3.8450 7.5268 7.5268 7.6726 7.6981 9.0346 9.0346 11.9036 11.9036 11.9404 11.9460 12.8781 12.8781 k = 0.4205 0.2427 0.1716 ( 3148 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.6329 -2.6329 2.2845 2.2845 2.3014 2.3245 2.6743 2.6743 3.0351 3.0351 3.2822 3.3181 3.7745 3.7745 7.5065 7.5065 7.6540 7.6766 9.0372 9.0372 11.8879 11.8879 11.9226 11.9276 12.8833 12.8833 k = 0.4318 0.2493 0.1763 ( 3148 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8690 -34.8690 -2.6173 -2.6173 2.3040 2.3063 2.3063 2.3241 2.6772 2.6772 3.0254 3.0254 3.2886 3.3197 3.7123 3.7123 7.4887 7.4887 7.6379 7.6576 9.0394 9.0394 11.8742 11.8742 11.9071 11.9115 12.8872 12.8872 k = 0.4432 0.2559 0.1809 ( 3145 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8690 -34.8690 -2.6040 -2.6040 2.3065 2.3234 2.3278 2.3278 2.6796 2.6796 3.0149 3.0149 3.2945 3.3208 3.6589 3.6589 7.4736 7.4736 7.6245 7.6410 9.0412 9.0412 11.8624 11.8624 11.8939 11.8977 12.8900 12.8900 k = 0.4545 0.2624 0.1856 ( 3145 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8690 -34.8690 -2.5928 -2.5928 2.3089 2.3225 2.3479 2.3479 2.6813 2.6813 3.0040 3.0040 3.3000 3.3212 3.6149 3.6149 7.4611 7.4611 7.6137 7.6271 9.0427 9.0427 11.8527 11.8527 11.8832 11.8862 12.8921 12.8921 k = 0.4659 0.2690 0.1902 ( 3145 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8690 -34.8690 -2.5841 -2.5841 2.3111 2.3214 2.3656 2.3656 2.6825 2.6825 2.9936 2.9936 3.3049 3.3209 3.5806 3.5806 7.4513 7.4513 7.6057 7.6158 9.0438 9.0438 11.8452 11.8452 11.8749 11.8772 12.8934 12.8934 k = 0.4773 0.2756 0.1948 ( 3142 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8690 -34.8690 -2.5778 -2.5778 2.3132 2.3201 2.3795 2.3795 2.6833 2.6833 2.9848 2.9848 3.3092 3.3199 3.5562 3.5562 7.4443 7.4443 7.6005 7.6072 9.0445 9.0445 11.8397 11.8397 11.8690 11.8706 12.8943 12.8943 k = 0.4886 0.2821 0.1995 ( 3142 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8690 -34.8690 -2.5740 -2.5740 2.3152 2.3186 2.3885 2.3885 2.6837 2.6837 2.9789 2.9789 3.3129 3.3183 3.5416 3.5416 7.4401 7.4401 7.5980 7.6014 9.0450 9.0450 11.8364 11.8364 11.8657 11.8664 12.8948 12.8948 k = 0.5000 0.2887 0.2041 ( 3142 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8690 -34.8690 -2.5728 -2.5728 2.3170 2.3170 2.3916 2.3916 2.6838 2.6838 2.9768 2.9768 3.3159 3.3159 3.5367 3.5367 7.4387 7.4387 7.5983 7.5983 9.0451 9.0451 11.8353 11.8353 11.8648 11.8648 12.8950 12.8950 k = 0.5000 0.2887 0.2041 ( 3142 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8690 -34.8690 -2.5728 -2.5728 2.3170 2.3170 2.3916 2.3916 2.6838 2.6838 2.9768 2.9768 3.3159 3.3159 3.5367 3.5367 7.4387 7.4387 7.5983 7.5983 9.0451 9.0451 11.8353 11.8353 11.8648 11.8648 12.8950 12.8950 k = 0.5040 0.2770 0.2107 ( 3142 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8690 -34.8690 -2.5725 -2.5721 2.3166 2.3167 2.3874 2.3977 2.6843 2.6846 2.9702 2.9838 3.3161 3.3161 3.5358 3.5374 7.4281 7.4326 7.5892 7.5895 9.0575 9.0609 11.8282 11.8296 11.8623 11.8623 12.9110 12.9131 k = 0.5081 0.2654 0.2173 ( 3146 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8690 -34.8690 -2.5713 -2.5706 2.3157 2.3158 2.3851 2.4056 2.6858 2.6865 2.9638 2.9911 3.3167 3.3168 3.5347 3.5379 7.3988 7.4087 7.5647 7.5668 9.0964 9.1027 11.7971 11.7991 11.8686 11.8692 12.9586 12.9625 k = 0.5121 0.2538 0.2239 ( 3142 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8690 -34.8690 -2.5692 -2.5681 2.3142 2.3145 2.3846 2.4152 2.6885 2.6898 2.9578 2.9987 3.3176 3.3180 3.5334 3.5382 7.3474 7.3633 7.5327 7.5380 9.1577 9.1662 11.7453 11.7474 11.8868 11.8881 13.0315 13.0369 k = 0.5161 0.2421 0.2305 ( 3141 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8690 -34.8690 -2.5662 -2.5648 2.3124 2.3130 2.3855 2.4263 2.6921 2.6942 2.9522 3.0067 3.3189 3.3198 3.5319 3.5383 7.2739 7.2951 7.4996 7.5079 9.2360 9.2460 11.6825 11.6845 11.9139 11.9158 13.1227 13.1291 k = 0.5202 0.2305 0.2370 ( 3143 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8690 -34.8690 -2.5624 -2.5606 2.3106 2.3113 2.3877 2.4387 2.6966 2.6999 2.9468 3.0150 3.3205 3.3223 3.5303 3.5383 7.1828 7.2077 7.4668 7.4774 9.3259 9.3366 11.6152 11.6170 11.9489 11.9513 13.2262 13.2334 k = 0.5242 0.2188 0.2436 ( 3143 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8690 -34.8690 -2.5577 -2.5555 2.3090 2.3095 2.3910 2.4523 2.7019 2.7067 2.9419 3.0237 3.3225 3.3256 3.5285 3.5381 7.0790 7.1065 7.4332 7.4454 9.4224 9.4334 11.5485 11.5500 11.9913 11.9942 13.3372 13.3448 k = 0.5282 0.2072 0.2502 ( 3136 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8690 -34.8690 -2.5522 -2.5497 2.3078 2.3078 2.3950 2.4671 2.7078 2.7148 2.9374 3.0327 3.3248 3.3298 3.5266 3.5378 6.9666 6.9960 7.3976 7.4111 9.5214 9.5324 11.4862 11.4875 12.0406 12.0439 13.4518 13.4596 k = 0.5323 0.1956 0.2568 ( 3138 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8690 -34.8690 -2.5459 -2.5430 2.3061 2.3069 2.3997 2.4829 2.7142 2.7239 2.9333 3.0421 3.3275 3.3350 3.5246 3.5374 6.8485 6.8792 7.3595 7.3741 9.6187 9.6294 11.4318 11.4330 12.0964 12.1000 13.5665 13.5740 k = 0.5363 0.1839 0.2634 ( 3140 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8690 -34.8690 -2.5389 -2.5357 2.3045 2.3066 2.4050 2.4996 2.7210 2.7340 2.9298 3.0519 3.3305 3.3414 3.5225 3.5369 6.7266 6.7585 7.3187 7.3344 9.7105 9.7208 11.3888 11.3902 12.1582 12.1621 13.6777 13.6848 k = 0.5403 0.1723 0.2700 ( 3138 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8690 -34.8690 -2.5312 -2.5277 2.3030 2.3069 2.4107 2.5173 2.7280 2.7450 2.9267 3.0619 3.3340 3.3490 3.5205 3.5365 6.6025 6.6352 7.2754 7.2921 9.7927 9.8027 11.3608 11.3627 12.2256 12.2296 13.7817 13.7882 k = 0.5444 0.1606 0.2766 ( 3142 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.5229 -2.5190 2.3016 2.3078 2.4169 2.5357 2.7350 2.7567 2.9243 3.0724 3.3379 3.3580 3.5186 3.5361 6.4774 6.5107 7.2299 7.2474 9.8614 9.8712 11.3509 11.3538 12.2980 12.3021 13.8747 13.8802 k = 0.5484 0.1490 0.2831 ( 3142 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.5140 -2.5098 2.3003 2.3092 2.4235 2.5549 2.7419 2.7691 2.9225 3.0831 3.3422 3.3683 3.5169 3.5359 6.3521 6.3858 7.1823 7.2007 9.9135 9.9233 11.3620 11.3663 12.3750 12.3791 13.9521 13.9569 k = 0.5524 0.1374 0.2897 ( 3144 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.5046 -2.5001 2.2990 2.3112 2.4303 2.5747 2.7486 2.7819 2.9215 3.0942 3.3470 3.3800 3.5156 3.5359 6.2275 6.2614 7.1330 7.1523 9.9471 9.9573 11.3952 11.4017 12.4561 12.4601 14.0100 14.0143 k = 0.5565 0.1257 0.2963 ( 3142 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.4947 -2.4900 2.2979 2.3137 2.4375 2.5952 2.7548 2.7949 2.9214 3.1056 3.3521 3.3929 3.5150 3.5363 6.1041 6.1380 7.0823 7.1024 9.9625 9.9732 11.4498 11.4592 12.5407 12.5445 14.0451 14.0500 k = 0.5605 0.1141 0.3029 ( 3138 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.4845 -2.4795 2.2968 2.3167 2.4450 2.6161 2.7606 2.8078 2.9224 3.1172 3.3577 3.4067 3.5155 3.5371 5.9827 6.0162 7.0307 7.0514 9.9615 9.9729 11.5233 11.5364 12.6284 12.6319 14.0563 14.0633 k = 0.5645 0.1024 0.3095 ( 3141 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.4740 -2.4687 2.2957 2.3200 2.4527 2.6373 2.7657 2.8202 2.9247 3.1292 3.3636 3.4207 3.5177 3.5385 5.8637 5.8967 6.9782 6.9997 9.9471 9.9593 11.6120 11.6295 12.7186 12.7216 14.0448 14.0558 k = 0.5685 0.0908 0.3161 ( 3141 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.4632 -2.4578 2.2947 2.3237 2.4606 2.6588 2.7702 2.8317 2.9284 3.1415 3.3698 3.4341 3.5225 3.5406 5.7479 5.7800 6.9254 6.9474 9.9223 9.9355 11.7116 11.7344 12.8108 12.8131 14.0143 14.0311 k = 0.5726 0.0792 0.3226 ( 3147 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.4524 -2.4467 2.2936 2.3276 2.4685 2.6804 2.7738 2.8420 2.9339 3.1541 3.3762 3.4456 3.5310 3.5435 5.6357 5.6666 6.8724 6.8949 9.8901 9.9042 11.8177 11.8469 12.9045 12.9060 13.9697 13.9942 k = 0.5766 0.0675 0.3292 ( 3147 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.4415 -2.4357 2.2925 2.3318 2.4766 2.7019 2.7767 2.8507 2.9412 3.1671 3.3828 3.4545 3.5439 3.5472 5.5280 5.5573 6.8195 6.8425 9.8528 9.8679 11.9262 11.9628 12.9991 12.9995 13.9168 13.9504 k = 0.5806 0.0559 0.3358 ( 3141 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8692 -34.8691 -34.8691 -2.4307 -2.4247 2.2913 2.3361 2.4846 2.7233 2.7788 2.8578 2.9503 3.1803 3.3895 3.4609 3.5517 3.5607 5.4252 5.4526 6.7671 6.7905 9.8122 9.8283 12.0326 12.0779 13.0931 13.0942 13.8616 13.9053 k = 0.5847 0.0442 0.3424 ( 3145 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.4201 -2.4139 2.2900 2.3403 2.4924 2.7441 2.7802 2.8634 2.9609 3.1936 3.3964 3.4658 3.5568 3.5803 5.3283 5.3533 6.7153 6.7390 9.7695 9.7867 12.1323 12.1873 13.1862 13.1892 13.8103 13.8647 k = 0.5887 0.0326 0.3490 ( 3145 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8692 -34.8691 -34.8691 -2.4097 -2.4034 2.2886 2.3445 2.4999 2.7641 2.7810 2.8678 2.9725 3.2071 3.4036 3.4700 3.5624 3.6013 5.2381 5.2602 6.6645 6.6884 9.7259 9.7442 12.2199 12.2852 13.2781 13.2835 13.7695 13.8344 k = 0.5927 0.0210 0.3556 ( 3147 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.3997 -2.3933 2.2871 2.3486 2.5069 2.7812 2.7830 2.8714 2.9845 3.2204 3.4112 3.4743 3.5680 3.6226 5.1554 5.1744 6.6148 6.6389 9.6819 9.7013 12.2903 12.3652 13.3682 13.3765 13.7465 13.8205 k = 0.5968 0.0093 0.3622 ( 3149 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.3902 -2.3838 2.2853 2.3523 2.5133 2.7810 2.8001 2.8746 2.9966 3.2333 3.4193 3.4793 3.5735 3.6430 5.0813 5.0968 6.5665 6.5907 9.6383 9.6588 12.3385 12.4207 13.4562 13.4675 13.7476 13.8277 k = 0.6008-0.0023 0.3687 ( 3155 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8693 -34.8693 -34.8692 -34.8691 -2.3813 -2.3748 2.2833 2.3557 2.5188 2.7807 2.8146 2.8782 3.0082 3.2456 3.4279 3.4853 3.5785 3.6617 5.0165 5.0287 6.5198 6.5441 9.5952 9.6169 12.3619 12.4474 13.5424 13.5556 13.7761 13.8589 k = 0.6048-0.0140 0.3753 ( 3153 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8693 -34.8693 -34.8692 -34.8691 -2.3731 -2.3665 2.2810 2.3586 2.5232 2.7804 2.8256 2.8830 3.0189 3.2571 3.4370 3.4926 3.5831 3.6779 4.9622 4.9711 6.4750 6.4992 9.5530 9.5759 12.3604 12.4451 13.6272 13.6402 13.8306 13.9132 k = 0.6089-0.0256 0.3819 ( 3153 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8693 -34.8693 -34.8692 -34.8691 -2.3656 -2.3590 2.2784 2.3607 2.5263 2.7803 2.8323 2.8894 3.0285 3.2673 3.4459 3.5007 3.5879 3.6910 4.9190 4.9253 6.4322 6.4562 9.5120 9.5361 12.3367 12.4173 13.7105 13.7209 13.9054 13.9860 k = 0.6129-0.0372 0.3885 ( 3155 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8693 -34.8693 -34.8692 -34.8691 -2.3591 -2.3525 2.2755 2.3619 2.5281 2.7807 2.8344 2.8973 3.0366 3.2762 3.4533 3.5091 3.5943 3.7014 4.8875 4.8921 6.3916 6.4154 9.4721 9.4975 12.2951 12.3698 13.7910 13.7975 13.9928 14.0695 k = 0.6169-0.0489 0.3951 ( 3153 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8693 -34.8693 -34.8692 -34.8691 -2.3535 -2.3470 2.2720 2.3619 2.5285 2.7816 2.8329 2.9055 3.0433 3.2836 3.4575 3.5164 3.6045 3.7102 4.8679 4.8720 6.3535 6.3770 9.4335 9.4602 12.2399 12.3082 13.8672 13.8700 14.0836 14.1540 k = 0.6210-0.0605 0.4017 ( 3154 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8693 -34.8693 -34.8692 -34.8691 -2.3491 -2.3426 2.2681 2.3604 2.5276 2.7831 2.8283 2.9131 3.0483 3.2897 3.4569 3.5204 3.6205 3.7196 4.8601 4.8652 6.3181 6.3411 9.3963 9.4243 12.1752 12.2373 13.9383 13.9384 14.1662 14.2281 k = 0.6250-0.0722 0.4082 ( 3150 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8693 -34.8693 -34.8692 -34.8691 -2.3458 -2.3395 2.2635 2.3571 2.5259 2.7852 2.8211 2.9194 3.0519 3.2946 3.4512 3.5187 3.6435 3.7323 4.8636 4.8711 6.2855 6.3079 9.3604 9.3899 12.1039 12.1604 14.0021 14.0042 14.2288 14.2818 k = 0.6250-0.0722 0.4082 ( 3150 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8693 -34.8693 -34.8692 -34.8691 -2.3458 -2.3395 2.2635 2.3571 2.5259 2.7852 2.8211 2.9194 3.0519 3.2946 3.4512 3.5187 3.6435 3.7323 4.8636 4.8711 6.2855 6.3079 9.3604 9.3899 12.1039 12.1604 14.0021 14.0042 14.2288 14.2818 k = 0.6181-0.0682 0.4196 ( 3158 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8693 -34.8693 -34.8692 -34.8692 -2.3457 -2.3393 2.2642 2.3578 2.5256 2.7802 2.8261 2.9198 3.0514 3.2933 3.4503 3.5193 3.6451 3.7343 4.8625 4.8714 6.2781 6.3011 9.3708 9.4010 12.1053 12.1619 13.9140 13.9561 14.2827 14.3485 k = 0.6111-0.0642 0.4309 ( 3153 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8693 -34.8693 -34.8692 -34.8691 -2.3453 -2.3389 2.2664 2.3600 2.5247 2.7696 2.8367 2.9211 3.0499 3.2897 3.4478 3.5212 3.6500 3.7400 4.8597 4.8719 6.2566 6.2811 9.4018 9.4340 12.1094 12.1665 13.7784 13.8306 14.3789 14.4576 k = 0.6042-0.0601 0.4423 ( 3159 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8694 -34.8693 -34.8692 -34.8691 -2.3446 -2.3381 2.2701 2.3635 2.5234 2.7576 2.8488 2.9229 3.0476 3.2840 3.4441 3.5241 3.6578 3.7493 4.8557 4.8721 6.2224 6.2487 9.4523 9.4875 12.1163 12.1740 13.6324 13.6880 14.4551 14.5449 k = 0.5972-0.0561 0.4536 ( 3155 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8693 -34.8693 -34.8692 -34.8691 -2.3436 -2.3371 2.2751 2.3682 2.5215 2.7456 2.8610 2.9252 3.0446 3.2766 3.4397 3.5280 3.6682 3.7615 4.8505 4.8716 6.1774 6.2056 9.5210 9.5594 12.1257 12.1844 13.4839 13.5410 14.4907 14.5770 k = 0.5903-0.0521 0.4649 ( 3153 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8693 -34.8693 -34.8692 -34.8691 -2.3424 -2.3358 2.2814 2.3742 2.5193 2.7342 2.8728 2.9275 3.0413 3.2677 3.4351 3.5326 3.6809 3.7763 4.8440 4.8703 6.1241 6.1538 9.6059 9.6476 12.1375 12.1974 13.3358 13.3935 14.4859 14.5568 k = 0.5833-0.0481 0.4763 ( 3159 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8694 -34.8693 -34.8692 -34.8691 -2.3410 -2.3343 2.2888 2.3811 2.5167 2.7238 2.8837 2.9293 3.0380 3.2580 3.4307 3.5379 3.6953 3.7928 4.8361 4.8679 6.0650 6.0954 9.7050 9.7496 12.1514 12.2125 13.1899 13.2474 14.4511 14.5065 k = 0.5764-0.0441 0.4876 ( 3147 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8692 -34.8691 -2.3393 -2.3326 2.2974 2.3888 2.5139 2.7148 2.8936 2.9303 3.0352 3.2478 3.4269 3.5439 3.7112 3.8107 4.8266 4.8643 6.0026 6.0330 9.8159 9.8632 12.1666 12.2287 13.0482 13.1043 14.3960 14.4393 k = 0.5694-0.0401 0.4990 ( 3145 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.3376 -2.3308 2.3067 2.3971 2.5110 2.7074 2.9017 2.9303 3.0332 3.2374 3.4237 3.5506 3.7281 3.8293 4.8153 4.8591 5.9391 5.9687 9.9365 9.9861 12.1820 12.2443 12.9132 12.9659 14.3273 14.3611 k = 0.5625-0.0361 0.5103 ( 3146 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8692 -34.8691 -2.3357 -2.3288 2.3167 2.4055 2.5080 2.7019 2.9065 2.9308 3.0319 3.2272 3.4215 3.5578 3.7455 3.8481 4.8019 4.8521 5.8769 5.9048 10.0646 10.1160 12.1950 12.2553 12.7898 12.8351 14.2489 14.2755 k = 0.5556-0.0321 0.5217 ( 3142 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8692 -34.8691 -34.8691 -2.3337 -2.3268 2.3270 2.4139 2.5052 2.6985 2.9056 2.9342 3.0314 3.2175 3.4202 3.5656 3.7632 3.8663 4.7865 4.8431 5.8179 5.8435 10.1980 10.2508 12.1998 12.2537 12.6872 12.7172 14.1641 14.1853 k = 0.5486-0.0281 0.5330 ( 3140 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8692 -34.8691 -34.8691 -2.3318 -2.3247 2.3374 2.4219 2.5026 2.6974 2.8996 2.9405 3.0309 3.2086 3.4199 3.5739 3.7806 3.8834 4.7692 4.8321 5.7637 5.7866 10.3345 10.3884 12.1844 12.2284 12.6195 12.6225 14.0749 14.0930 k = 0.5417-0.0241 0.5443 ( 3137 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8692 -34.8691 -34.8691 -2.3299 -2.3227 2.3475 2.4289 2.5006 2.6987 2.8904 2.9479 3.0300 3.2008 3.4205 3.5825 3.7973 3.8987 4.7505 4.8192 5.7159 5.7357 10.4720 10.5263 12.1312 12.1765 12.5629 12.5961 13.9834 14.0011 k = 0.5347-0.0200 0.5557 ( 3147 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.3281 -2.3209 2.3568 2.4347 2.4994 2.7021 2.8796 2.9557 3.0282 3.1941 3.4217 3.5911 3.8129 3.9114 4.7312 4.8047 5.6752 5.6920 10.6077 10.6619 12.0438 12.1010 12.5436 12.6062 13.8917 13.9123 k = 0.5278-0.0160 0.5670 ( 3142 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8692 -34.8691 -34.8691 -2.3264 -2.3192 2.3651 2.4389 2.4994 2.7073 2.8682 2.9638 3.0253 3.1888 3.4236 3.5995 3.8268 3.9210 4.7125 4.7896 5.6423 5.6565 10.7383 10.7916 11.9424 12.0097 12.5523 12.6353 13.8032 13.8291 k = 0.5208-0.0120 0.5784 ( 3140 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8692 -34.8691 -34.8691 -2.3250 -2.3177 2.3720 2.4415 2.5003 2.7137 2.8571 2.9719 3.0211 3.1848 3.4258 3.6072 3.8385 3.9272 4.6957 4.7750 5.6173 5.6294 10.8594 10.9107 11.8408 11.9155 12.5748 12.6729 13.7221 13.7548 k = 0.5139-0.0080 0.5897 ( 3144 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8692 -34.8691 -34.8691 -2.3239 -2.3166 2.3771 2.4427 2.5019 2.7201 2.8474 2.9800 3.0158 3.1820 3.4279 3.6138 3.8474 3.9300 4.6823 4.7626 5.6000 5.6106 10.9633 11.0114 11.7499 11.8310 12.6007 12.7106 13.6541 13.6942 k = 0.5069-0.0040 0.6010 ( 3156 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8693 -34.8693 -34.8692 -34.8692 -2.3232 -2.3158 2.3803 2.4430 2.5034 2.7251 2.8405 2.9872 3.0101 3.1803 3.4295 3.6184 3.8528 3.9303 4.6737 4.7540 5.5900 5.5997 11.0374 11.0817 11.6834 11.7699 12.6215 12.7398 13.6070 13.6531 k = 0.5000-0.0000 0.6124 ( 3156 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8693 -34.8693 -34.8692 -34.8692 -2.3230 -2.3156 2.3813 2.4431 2.5041 2.7271 2.8379 2.9911 3.0067 3.1797 3.4302 3.6201 3.8547 3.9300 4.6706 4.7509 5.5869 5.5962 11.0649 11.1073 11.6585 11.7474 12.6299 12.7513 13.5896 13.6382 k = 0.5000-0.0000 0.6124 ( 3156 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8693 -34.8693 -34.8692 -34.8692 -2.3230 -2.3156 2.3813 2.4431 2.5041 2.7271 2.8379 2.9911 3.0067 3.1797 3.4302 3.6201 3.8547 3.9300 4.6706 4.7509 5.5869 5.5962 11.0649 11.1073 11.6585 11.7474 12.6299 12.7513 13.5896 13.6382 k = 0.5000 0.0080 0.6010 ( 3156 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8693 -34.8693 -34.8692 -34.8692 -2.3235 -2.3161 2.3814 2.4418 2.5043 2.7264 2.8386 2.9850 3.0130 3.1788 3.4300 3.6188 3.8502 3.9307 4.6729 4.7535 5.5925 5.6024 11.0637 11.1061 11.6521 11.7400 12.6351 12.7559 13.5961 13.6455 k = 0.5000 0.0160 0.5897 ( 3146 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8692 -34.8692 -34.8692 -2.3250 -2.3176 2.3814 2.4380 2.5046 2.7244 2.8405 2.9747 3.0236 3.1760 3.4294 3.6148 3.8383 3.9314 4.6801 4.7614 5.6092 5.6208 11.0603 11.1026 11.6332 11.7185 12.6503 12.7693 13.6157 13.6673 k = 0.5000 0.0241 0.5784 ( 3142 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8692 -34.8691 -34.8691 -2.3276 -2.3202 2.3814 2.4322 2.5048 2.7211 2.8435 2.9637 3.0348 3.1713 3.4283 3.6083 3.8216 3.9292 4.6931 4.7748 5.6365 5.6505 11.0547 11.0969 11.6031 11.6844 12.6741 12.7908 13.6478 13.7027 k = 0.5000 0.0321 0.5670 ( 3144 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8692 -34.8691 -34.8691 -2.3311 -2.3238 2.3814 2.4248 2.5044 2.7170 2.8475 2.9525 3.0460 3.1647 3.4270 3.5996 3.8020 3.9220 4.7133 4.7940 5.6735 5.6905 11.0470 11.0892 11.5633 11.6399 12.7048 12.8191 13.6916 13.7507 k = 0.5000 0.0401 0.5557 ( 3140 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8692 -34.8691 -34.8691 -2.3356 -2.3283 2.3813 2.4162 2.5032 2.7124 2.8522 2.9411 3.0568 3.1564 3.4255 3.5893 3.7806 3.9089 4.7413 4.8193 5.7192 5.7395 11.0375 11.0798 11.5156 11.5873 12.7407 12.8531 13.7463 13.8098 k = 0.5000 0.0481 0.5443 ( 3138 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8692 -34.8691 -34.8691 -2.3410 -2.3338 2.3812 2.4068 2.5011 2.7076 2.8574 2.9294 3.0671 3.1463 3.4239 3.5778 3.7581 3.8899 4.7777 4.8512 5.7724 5.7962 11.0263 11.0690 11.4619 11.5284 12.7802 12.8914 13.8103 13.8785 k = 0.5000 0.0561 0.5330 ( 3140 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8692 -34.8691 -34.8691 -2.3473 -2.3401 2.3808 2.3970 2.4979 2.7028 2.8628 2.9174 3.0765 3.1345 3.4222 3.5658 3.7350 3.8656 4.8224 4.8900 5.8322 5.8595 11.0135 11.0572 11.4037 11.4651 12.8221 12.9328 13.8823 13.9553 k = 0.5000 0.0642 0.5217 ( 3146 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.3543 -2.3472 2.3803 2.3869 2.4937 2.6983 2.8679 2.9053 3.0848 3.1213 3.4205 3.5537 3.7116 3.8369 4.8748 4.9357 5.8976 5.9282 10.9991 11.0446 11.3427 11.3988 12.8651 12.9761 13.9604 14.0383 k = 0.5000 0.0722 0.5103 ( 3142 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8692 -34.8691 -34.8691 -2.3621 -2.3551 2.3766 2.3798 2.4886 2.6943 2.8716 2.8939 3.0905 3.1080 3.4187 3.5421 3.6886 3.8049 4.9344 4.9885 5.9676 6.0013 10.9828 11.0313 11.2802 11.3309 12.9079 13.0198 14.0424 14.1254 k = 0.5000 0.0802 0.4990 ( 3144 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.3706 -2.3637 2.3667 2.3786 2.4827 2.6908 2.8693 2.8877 3.0846 3.1037 3.4168 3.5314 3.6660 3.7707 5.0006 5.0481 6.0413 6.0780 10.9638 11.0173 11.2177 11.2632 12.9490 13.0625 14.1254 14.2140 k = 0.5000 0.0882 0.4876 ( 3140 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8692 -34.8691 -34.8691 -2.3797 -2.3729 2.3571 2.3773 2.4764 2.6876 2.8584 2.8891 3.0679 3.1076 3.4146 3.5218 3.6445 3.7353 5.0727 5.1145 6.1182 6.1574 10.9405 11.0016 11.1572 11.1982 12.9868 13.1021 14.2048 14.3002 k = 0.5000 0.0962 0.4763 ( 3148 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.3893 -2.3826 2.3479 2.3754 2.4697 2.6847 2.8446 2.8925 3.0486 3.1116 3.4120 3.5135 3.6242 3.6997 5.1502 5.1873 6.1973 6.2388 10.9101 10.9810 11.1015 11.1407 13.0191 13.1361 14.2732 14.3770 k = 0.5000 0.1042 0.4649 ( 3140 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8692 -34.8691 -34.8691 -2.3993 -2.3927 2.3392 2.3731 2.4630 2.6818 2.8300 2.8958 3.0282 3.1147 3.4089 3.5066 3.6053 3.6647 5.2325 5.2663 6.2782 6.3216 10.8697 10.9475 11.0574 11.0959 13.0435 13.1614 14.3197 14.4329 k = 0.5000 0.1123 0.4536 ( 3138 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8692 -34.8691 -34.8691 -2.4097 -2.4033 2.3312 2.3703 2.4564 2.6785 2.8152 2.8985 3.0069 3.1167 3.4052 3.5008 3.5877 3.6315 5.3192 5.3510 6.3602 6.4051 10.8184 10.8946 11.0316 11.0658 13.0570 13.1740 14.3329 14.4533 k = 0.5000 0.1203 0.4423 ( 3140 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8692 -34.8691 -34.8691 -2.4204 -2.4141 2.3238 2.3670 2.4501 2.6743 2.8006 2.9003 2.9853 3.1176 3.4008 3.4956 3.5705 3.6021 5.4102 5.4411 6.4427 6.4888 10.7580 10.8279 11.0198 11.0482 13.0566 13.1699 14.3140 14.4345 k = 0.5000 0.1283 0.4309 ( 3142 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8692 -34.8691 -34.8691 -2.4312 -2.4251 2.3172 2.3631 2.4442 2.6689 2.7868 2.9008 2.9641 3.1174 3.3957 3.4901 3.5519 3.5796 5.5051 5.5360 6.5252 6.5721 10.6909 10.7543 11.0160 11.0401 13.0396 13.1454 14.2782 14.3921 k = 0.5000 0.1363 0.4196 ( 3138 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8692 -34.8691 -34.8691 -2.4422 -2.4363 2.3114 2.3589 2.4388 2.6616 2.7744 2.8991 2.9447 3.1162 3.3899 3.4822 3.5332 3.5650 5.6039 5.6354 6.6071 6.6544 10.6193 10.6768 11.0180 11.0394 13.0044 13.0991 14.2411 14.3436 k = 0.5000 0.1443 0.4082 ( 3128 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1572 -34.8693 -34.8692 -34.8691 -34.8690 -2.4531 -2.4474 2.3064 2.3543 2.4338 2.6520 2.7636 2.8925 2.9300 3.1138 3.3837 3.4688 3.5200 3.5554 5.7064 5.7387 6.6880 6.7354 10.5441 10.5964 11.0251 11.0448 12.9513 13.0322 14.2097 14.2979 k = 0.5000 0.1524 0.3969 ( 3140 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.4640 -2.4585 2.3022 2.3495 2.4291 2.6400 2.7545 2.8787 2.9226 3.1102 3.3771 3.4505 3.5138 3.5487 5.8122 5.8455 6.7673 6.8145 10.4657 10.5133 11.0374 11.0560 12.8824 12.9486 14.1834 14.2563 k = 0.5000 0.1604 0.3856 ( 3138 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.4748 -2.4695 2.2988 2.3447 2.4249 2.6256 2.7473 2.8606 2.9199 3.1055 3.3705 3.4308 3.5117 3.5441 5.9213 5.9555 6.8446 6.8911 10.3844 10.4277 11.0549 11.0727 12.8014 12.8534 14.1574 14.2160 k = 0.5000 0.1684 0.3742 ( 3138 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8690 -2.4852 -2.4803 2.2963 2.3399 2.4208 2.6095 2.7413 2.8414 2.9194 3.0998 3.3639 3.4119 3.5116 3.5409 6.0332 6.0683 6.9194 6.9649 10.3001 10.3393 11.0780 11.0950 12.7121 12.7518 14.1260 14.1723 k = 0.5000 0.1764 0.3629 ( 3138 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8690 -2.4954 -2.4907 2.2945 2.3353 2.4170 2.5920 2.7362 2.8223 2.9197 3.0931 3.3576 3.3948 3.5126 3.5388 6.1477 6.1833 6.9912 7.0354 10.2126 10.2480 11.1068 11.1231 12.6184 12.6478 14.0839 14.1203 k = 0.5000 0.1844 0.3515 ( 3140 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.5052 -2.5008 2.2936 2.3310 2.4133 2.5737 2.7315 2.8038 2.9207 3.0855 3.3516 3.3798 3.5141 3.5376 6.2643 6.3004 7.0597 7.1022 10.1219 10.1536 11.1415 11.1569 12.5238 12.5450 14.0280 14.0568 k = 0.5000 0.1925 0.3402 ( 3134 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1572 -34.8693 -34.8693 -34.8690 -34.8690 -2.5146 -2.5104 2.2934 2.3272 2.4096 2.5551 2.7271 2.7863 2.9223 3.0773 3.3461 3.3670 3.5161 3.5370 6.3826 6.4188 7.1245 7.1650 10.0280 10.0562 11.1822 11.1967 12.4308 12.4460 13.9573 13.9804 k = 0.5000 0.2005 0.3289 ( 3130 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1572 -34.8693 -34.8693 -34.8690 -34.8690 -2.5234 -2.5196 2.2940 2.3237 2.4061 2.5364 2.7227 2.7700 2.9244 3.0686 3.3411 3.3561 3.5181 3.5368 6.5021 6.5382 7.1853 7.2235 9.9310 9.9559 11.2289 11.2424 12.3415 12.3525 13.8727 13.8915 k = 0.5000 0.2085 0.3175 ( 3132 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1572 -34.8693 -34.8693 -34.8690 -34.8690 -2.5317 -2.5281 2.2951 2.3208 2.4025 2.5181 2.7181 2.7549 2.9270 3.0595 3.3365 3.3471 3.5203 3.5369 6.6219 6.6577 7.2419 7.2776 9.8311 9.8530 11.2814 11.2938 12.2574 12.2659 13.7764 13.7919 k = 0.5000 0.2165 0.3062 ( 3140 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8690 -34.8690 -2.5393 -2.5361 2.2969 2.3183 2.3991 2.5003 2.7135 2.7411 2.9300 3.0503 3.3324 3.3396 3.5224 3.5372 6.7414 6.7764 7.2941 7.3269 9.7291 9.7482 11.3395 11.3506 12.1798 12.1871 13.6712 13.6842 k = 0.5000 0.2245 0.2948 ( 3132 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1572 -34.8693 -34.8693 -34.8690 -34.8690 -2.5462 -2.5434 2.2992 2.3165 2.3957 2.4834 2.7088 2.7289 2.9336 3.0411 3.3288 3.3336 3.5246 3.5375 6.8593 6.8933 7.3419 7.3717 9.6258 9.6425 11.4027 11.4125 12.1098 12.1166 13.5602 13.5714 k = 0.5000 0.2325 0.2835 ( 3128 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1572 -34.8693 -34.8693 -34.8690 -34.8690 -2.5524 -2.5499 2.3020 2.3153 2.3925 2.4673 2.7041 2.7181 2.9377 3.0321 3.3258 3.3288 3.5266 3.5379 6.9742 7.0066 7.3855 7.4119 9.5225 9.5372 11.4700 11.4786 12.0478 12.0543 13.4464 13.4561 k = 0.5000 0.2406 0.2722 ( 3134 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1572 -34.8693 -34.8693 -34.8690 -34.8690 -2.5579 -2.5557 2.3049 2.3146 2.3895 2.4523 2.6996 2.7087 2.9421 3.0233 3.3231 3.3249 3.5285 3.5382 7.0841 7.1142 7.4253 7.4479 9.4210 9.4341 11.5402 11.5475 11.9943 12.0003 13.3328 13.3414 k = 0.5000 0.2486 0.2608 ( 3134 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1572 -34.8693 -34.8693 -34.8690 -34.8690 -2.5625 -2.5607 2.3080 2.3144 2.3871 2.4386 2.6953 2.7009 2.9470 3.0147 3.3209 3.3219 3.5303 3.5383 7.1859 7.2130 7.4620 7.4804 9.3238 9.3355 11.6115 11.6176 11.9494 11.9548 13.2229 13.2305 k = 0.5000 0.2566 0.2495 ( 3138 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8690 -34.8690 -2.5663 -2.5649 2.3110 2.3147 2.3853 2.4261 2.6915 2.6946 2.9523 3.0065 3.3191 3.3196 3.5320 3.5384 7.2757 7.2983 7.4970 7.5105 9.2342 9.2445 11.6811 11.6861 11.9132 11.9177 13.1203 13.1269 k = 0.5000 0.2646 0.2381 ( 3148 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8690 -34.8690 -2.5693 -2.5682 2.3135 2.3153 2.3845 2.4151 2.6882 2.6899 2.9579 2.9986 3.3177 3.3179 3.5334 3.5382 7.3482 7.3648 7.5317 7.5396 9.1565 9.1651 11.7450 11.7489 11.8857 11.8892 13.0300 13.0354 k = 0.5000 0.2726 0.2268 ( 3142 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8690 -34.8690 -2.5713 -2.5706 2.3155 2.3160 2.3851 2.4055 2.6858 2.6866 2.9639 2.9910 3.3167 3.3168 3.5347 3.5379 7.3992 7.4091 7.5646 7.5675 9.0958 9.1021 11.7971 11.8000 11.8678 11.8699 12.9579 12.9618 k = 0.5000 0.2807 0.2155 ( 3142 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8690 -34.8690 -2.5725 -2.5721 2.3166 2.3167 2.3875 2.3977 2.6843 2.6846 2.9702 2.9838 3.3161 3.3161 3.5358 3.5374 7.4282 7.4327 7.5892 7.5896 9.0573 9.0607 11.8283 11.8298 11.8620 11.8626 12.9108 12.9129 k = 0.5000 0.2887 0.2041 ( 3142 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8690 -34.8690 -2.5728 -2.5728 2.3170 2.3170 2.3916 2.3916 2.6838 2.6838 2.9768 2.9768 3.3159 3.3159 3.5367 3.5367 7.4387 7.4387 7.5983 7.5983 9.0451 9.0451 11.8353 11.8353 11.8648 11.8648 12.8950 12.8950 k = 0.5000 0.2887 0.2041 ( 3142 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8690 -34.8690 -2.5728 -2.5728 2.3170 2.3170 2.3916 2.3916 2.6838 2.6838 2.9768 2.9768 3.3159 3.3159 3.5367 3.5367 7.4387 7.4387 7.5983 7.5983 9.0451 9.0451 11.8353 11.8353 11.8648 11.8648 12.8950 12.8950 k = 0.4960 0.2863 0.2173 ( 3142 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8690 -34.8690 -2.5725 -2.5721 2.3166 2.3167 2.3874 2.3977 2.6843 2.6846 2.9702 2.9838 3.3161 3.3161 3.5358 3.5374 7.4281 7.4326 7.5892 7.5895 9.0575 9.0609 11.8282 11.8296 11.8623 11.8623 12.9110 12.9131 k = 0.4919 0.2840 0.2305 ( 3146 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8690 -34.8690 -2.5713 -2.5706 2.3157 2.3158 2.3851 2.4056 2.6858 2.6865 2.9638 2.9911 3.3167 3.3168 3.5347 3.5379 7.3988 7.4087 7.5647 7.5668 9.0964 9.1027 11.7971 11.7991 11.8686 11.8692 12.9586 12.9625 k = 0.4879 0.2817 0.2436 ( 3142 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8690 -34.8690 -2.5692 -2.5681 2.3142 2.3145 2.3846 2.4152 2.6885 2.6898 2.9578 2.9987 3.3176 3.3180 3.5334 3.5382 7.3474 7.3633 7.5327 7.5380 9.1577 9.1662 11.7453 11.7474 11.8868 11.8881 13.0315 13.0369 k = 0.4839 0.2794 0.2568 ( 3141 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8690 -34.8690 -2.5662 -2.5648 2.3124 2.3130 2.3855 2.4263 2.6921 2.6942 2.9522 3.0067 3.3189 3.3198 3.5319 3.5383 7.2739 7.2951 7.4996 7.5079 9.2360 9.2460 11.6825 11.6845 11.9139 11.9158 13.1227 13.1291 k = 0.4798 0.2770 0.2700 ( 3143 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8690 -34.8690 -2.5624 -2.5606 2.3106 2.3113 2.3877 2.4387 2.6966 2.6999 2.9468 3.0150 3.3205 3.3223 3.5303 3.5383 7.1828 7.2077 7.4668 7.4774 9.3259 9.3366 11.6152 11.6170 11.9489 11.9513 13.2262 13.2334 k = 0.4758 0.2747 0.2831 ( 3143 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8690 -34.8690 -2.5577 -2.5555 2.3090 2.3095 2.3910 2.4523 2.7019 2.7067 2.9419 3.0237 3.3225 3.3256 3.5285 3.5381 7.0790 7.1065 7.4332 7.4454 9.4224 9.4334 11.5485 11.5500 11.9913 11.9942 13.3372 13.3448 k = 0.4718 0.2724 0.2963 ( 3136 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8690 -34.8690 -2.5522 -2.5497 2.3078 2.3078 2.3950 2.4671 2.7078 2.7148 2.9374 3.0327 3.3248 3.3298 3.5266 3.5378 6.9666 6.9960 7.3976 7.4111 9.5214 9.5324 11.4862 11.4875 12.0406 12.0439 13.4518 13.4596 k = 0.4677 0.2701 0.3095 ( 3138 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8690 -34.8690 -2.5459 -2.5430 2.3061 2.3069 2.3997 2.4829 2.7142 2.7239 2.9333 3.0421 3.3275 3.3350 3.5246 3.5374 6.8485 6.8792 7.3595 7.3741 9.6187 9.6294 11.4318 11.4330 12.0964 12.1000 13.5665 13.5740 k = 0.4637 0.2677 0.3226 ( 3140 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8690 -34.8690 -2.5389 -2.5357 2.3045 2.3066 2.4050 2.4996 2.7210 2.7340 2.9298 3.0519 3.3305 3.3414 3.5225 3.5369 6.7266 6.7585 7.3187 7.3344 9.7105 9.7208 11.3888 11.3902 12.1582 12.1621 13.6777 13.6848 k = 0.4597 0.2654 0.3358 ( 3138 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8690 -34.8690 -2.5312 -2.5277 2.3030 2.3069 2.4107 2.5173 2.7280 2.7450 2.9267 3.0619 3.3340 3.3490 3.5205 3.5365 6.6025 6.6352 7.2754 7.2921 9.7927 9.8027 11.3608 11.3627 12.2256 12.2296 13.7817 13.7882 k = 0.4556 0.2631 0.3490 ( 3142 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.5229 -2.5190 2.3016 2.3078 2.4169 2.5357 2.7350 2.7567 2.9243 3.0724 3.3379 3.3580 3.5186 3.5361 6.4774 6.5107 7.2299 7.2474 9.8614 9.8712 11.3509 11.3538 12.2980 12.3021 13.8747 13.8802 k = 0.4516 0.2607 0.3622 ( 3142 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.5140 -2.5098 2.3003 2.3092 2.4235 2.5549 2.7419 2.7691 2.9225 3.0831 3.3422 3.3683 3.5169 3.5359 6.3521 6.3858 7.1823 7.2007 9.9135 9.9233 11.3620 11.3663 12.3750 12.3791 13.9521 13.9569 k = 0.4476 0.2584 0.3753 ( 3144 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.5046 -2.5001 2.2990 2.3112 2.4303 2.5747 2.7486 2.7819 2.9215 3.0942 3.3470 3.3800 3.5156 3.5359 6.2275 6.2614 7.1330 7.1523 9.9471 9.9573 11.3952 11.4017 12.4561 12.4601 14.0100 14.0143 k = 0.4435 0.2561 0.3885 ( 3142 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.4947 -2.4900 2.2979 2.3137 2.4375 2.5952 2.7548 2.7949 2.9214 3.1056 3.3521 3.3929 3.5150 3.5363 6.1041 6.1380 7.0823 7.1024 9.9625 9.9732 11.4498 11.4592 12.5407 12.5445 14.0451 14.0500 k = 0.4395 0.2538 0.4017 ( 3138 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.4845 -2.4795 2.2968 2.3167 2.4450 2.6161 2.7606 2.8078 2.9224 3.1172 3.3577 3.4067 3.5155 3.5371 5.9827 6.0162 7.0307 7.0514 9.9615 9.9729 11.5233 11.5364 12.6284 12.6319 14.0563 14.0633 k = 0.4355 0.2514 0.4148 ( 3141 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.4740 -2.4687 2.2957 2.3200 2.4527 2.6373 2.7657 2.8202 2.9247 3.1292 3.3636 3.4207 3.5177 3.5385 5.8637 5.8967 6.9782 6.9997 9.9471 9.9593 11.6120 11.6295 12.7186 12.7216 14.0448 14.0558 k = 0.4315 0.2491 0.4280 ( 3141 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.4632 -2.4578 2.2947 2.3237 2.4606 2.6588 2.7702 2.8317 2.9284 3.1415 3.3698 3.4341 3.5225 3.5406 5.7479 5.7800 6.9254 6.9474 9.9223 9.9355 11.7116 11.7344 12.8108 12.8131 14.0143 14.0311 k = 0.4274 0.2468 0.4412 ( 3147 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.4524 -2.4467 2.2936 2.3276 2.4685 2.6804 2.7738 2.8420 2.9339 3.1541 3.3762 3.4456 3.5310 3.5435 5.6357 5.6666 6.8724 6.8949 9.8901 9.9042 11.8177 11.8469 12.9045 12.9060 13.9697 13.9942 k = 0.4234 0.2444 0.4543 ( 3147 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.4415 -2.4357 2.2925 2.3318 2.4766 2.7019 2.7767 2.8507 2.9412 3.1671 3.3828 3.4545 3.5439 3.5472 5.5280 5.5573 6.8195 6.8425 9.8528 9.8679 11.9262 11.9628 12.9991 12.9995 13.9168 13.9504 k = 0.4194 0.2421 0.4675 ( 3141 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8692 -34.8691 -34.8691 -2.4307 -2.4247 2.2913 2.3361 2.4846 2.7233 2.7788 2.8578 2.9503 3.1803 3.3895 3.4609 3.5517 3.5607 5.4252 5.4526 6.7671 6.7905 9.8122 9.8283 12.0326 12.0779 13.0931 13.0942 13.8616 13.9053 k = 0.4153 0.2398 0.4807 ( 3145 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.4201 -2.4139 2.2900 2.3403 2.4924 2.7441 2.7802 2.8634 2.9609 3.1936 3.3964 3.4658 3.5568 3.5802 5.3283 5.3533 6.7153 6.7390 9.7695 9.7867 12.1323 12.1873 13.1862 13.1892 13.8103 13.8647 k = 0.4113 0.2375 0.4938 ( 3145 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8692 -34.8691 -34.8691 -2.4097 -2.4034 2.2886 2.3445 2.4999 2.7641 2.7810 2.8678 2.9725 3.2071 3.4036 3.4700 3.5624 3.6013 5.2381 5.2602 6.6645 6.6884 9.7259 9.7442 12.2199 12.2852 13.2781 13.2835 13.7695 13.8344 k = 0.4073 0.2351 0.5070 ( 3147 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.3997 -2.3933 2.2871 2.3486 2.5069 2.7812 2.7830 2.8714 2.9845 3.2204 3.4112 3.4743 3.5680 3.6226 5.1554 5.1744 6.6148 6.6389 9.6819 9.7013 12.2903 12.3652 13.3682 13.3765 13.7465 13.8205 k = 0.4032 0.2328 0.5202 ( 3149 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.3902 -2.3838 2.2853 2.3523 2.5133 2.7810 2.8001 2.8746 2.9966 3.2333 3.4193 3.4793 3.5735 3.6430 5.0813 5.0968 6.5665 6.5907 9.6383 9.6588 12.3385 12.4207 13.4562 13.4675 13.7476 13.8277 k = 0.3992 0.2305 0.5334 ( 3155 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8693 -34.8693 -34.8692 -34.8691 -2.3813 -2.3748 2.2833 2.3557 2.5188 2.7807 2.8146 2.8782 3.0082 3.2456 3.4279 3.4853 3.5785 3.6617 5.0165 5.0287 6.5198 6.5441 9.5952 9.6169 12.3619 12.4474 13.5424 13.5556 13.7761 13.8589 k = 0.3952 0.2281 0.5465 ( 3153 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8693 -34.8693 -34.8692 -34.8691 -2.3731 -2.3665 2.2810 2.3586 2.5232 2.7804 2.8256 2.8830 3.0189 3.2571 3.4370 3.4926 3.5831 3.6779 4.9622 4.9711 6.4750 6.4992 9.5530 9.5759 12.3604 12.4451 13.6272 13.6402 13.8306 13.9132 k = 0.3911 0.2258 0.5597 ( 3153 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8693 -34.8693 -34.8692 -34.8691 -2.3656 -2.3590 2.2784 2.3607 2.5263 2.7803 2.8323 2.8894 3.0285 3.2673 3.4459 3.5007 3.5879 3.6910 4.9190 4.9253 6.4322 6.4562 9.5120 9.5361 12.3367 12.4173 13.7105 13.7209 13.9054 13.9860 k = 0.3871 0.2235 0.5729 ( 3155 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8693 -34.8693 -34.8692 -34.8691 -2.3591 -2.3525 2.2755 2.3619 2.5281 2.7807 2.8344 2.8973 3.0366 3.2762 3.4533 3.5091 3.5943 3.7014 4.8875 4.8921 6.3916 6.4154 9.4721 9.4975 12.2951 12.3698 13.7910 13.7975 13.9928 14.0695 k = 0.3831 0.2212 0.5860 ( 3153 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8693 -34.8693 -34.8692 -34.8691 -2.3535 -2.3470 2.2720 2.3619 2.5285 2.7816 2.8329 2.9055 3.0433 3.2836 3.4575 3.5164 3.6045 3.7102 4.8679 4.8720 6.3535 6.3770 9.4335 9.4602 12.2399 12.3082 13.8672 13.8700 14.0836 14.1540 k = 0.3790 0.2188 0.5992 ( 3154 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8693 -34.8693 -34.8692 -34.8691 -2.3491 -2.3426 2.2681 2.3604 2.5276 2.7831 2.8283 2.9131 3.0483 3.2897 3.4569 3.5204 3.6205 3.7196 4.8601 4.8652 6.3181 6.3411 9.3963 9.4243 12.1752 12.2373 13.9383 13.9384 14.1662 14.2281 k = 0.3750 0.2165 0.6124 ( 3150 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8693 -34.8693 -34.8692 -34.8691 -2.3458 -2.3395 2.2635 2.3571 2.5259 2.7852 2.8211 2.9194 3.0519 3.2946 3.4512 3.5187 3.6435 3.7323 4.8636 4.8711 6.2855 6.3079 9.3604 9.3899 12.1039 12.1604 14.0021 14.0042 14.2288 14.2818 k = 0.6250-0.0722 0.4082 ( 3150 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8693 -34.8693 -34.8692 -34.8691 -2.3458 -2.3395 2.2635 2.3571 2.5259 2.7852 2.8211 2.9194 3.0519 3.2946 3.4512 3.5187 3.6435 3.7323 4.8636 4.8711 6.2855 6.3079 9.3604 9.3899 12.1039 12.1604 14.0021 14.0042 14.2288 14.2818 k = 0.6181-0.0842 0.4082 ( 3150 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8693 -34.8693 -34.8692 -34.8691 -2.3417 -2.3355 2.2547 2.3482 2.5230 2.7897 2.8069 2.9286 3.0549 3.3015 3.4352 3.5030 3.6933 3.7658 4.8824 4.8952 6.2329 6.2543 9.2993 9.3312 11.9723 12.0204 14.1094 14.1144 14.3210 14.3600 k = 0.6111-0.0962 0.4082 ( 3154 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8694 -34.8693 -34.8692 -34.8691 -2.3382 -2.3322 2.2453 2.3363 2.5220 2.7936 2.7946 2.9369 3.0545 3.3080 3.4181 3.4786 3.7474 3.8078 4.9083 4.9267 6.1825 6.2028 9.2366 9.2709 11.8346 11.8757 14.2197 14.2276 14.4244 14.4505 k = 0.6042-0.1083 0.4082 ( 3170 PWs) bands (ev): -68.2156 -68.2156 -35.1574 -35.1573 -34.8694 -34.8693 -34.8692 -34.8692 -2.3354 -2.3297 2.2353 2.3219 2.5232 2.7814 2.7996 2.9442 3.0513 3.3142 3.4025 3.4504 3.8016 3.8521 4.9416 4.9656 6.1344 6.1535 9.1722 9.2088 11.6949 11.7304 14.3327 14.3436 14.5359 14.5496 k = 0.5972-0.1203 0.4082 ( 3166 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8694 -34.8693 -34.8692 -34.8692 -2.3331 -2.3276 2.2249 2.3058 2.5265 2.7705 2.8047 2.9502 3.0461 3.3202 3.3893 3.4209 3.8537 3.8956 4.9826 5.0117 6.0888 6.1067 9.1060 9.1447 11.5566 11.5878 14.4486 14.4623 14.6529 14.6548 k = 0.5903-0.1323 0.4082 ( 3162 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8694 -34.8693 -34.8692 -34.8691 -2.3313 -2.3261 2.2143 2.2886 2.5317 2.7611 2.8096 2.9540 3.0400 3.3259 3.3789 3.3912 3.9022 3.9366 5.0310 5.0649 6.0457 6.0624 9.0377 9.0783 11.4225 11.4502 14.5670 14.5836 14.7638 14.7735 k = 0.5833-0.1443 0.4082 ( 3164 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8694 -34.8693 -34.8692 -34.8691 -2.3300 -2.3250 2.2036 2.2708 2.5386 2.7530 2.8140 2.9547 3.0345 3.3309 3.3625 3.3712 3.9463 3.9741 5.0865 5.1243 6.0053 6.0206 8.9673 9.0096 11.2945 11.3194 14.6871 14.7072 14.8750 14.8959 k = 0.5764-0.1564 0.4082 ( 3156 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8694 -34.8693 -34.8692 -34.8691 -2.3289 -2.3243 2.1930 2.2530 2.5468 2.7464 2.8180 2.9513 3.0311 3.3284 3.3418 3.3658 3.9856 4.0076 5.1482 5.1890 5.9677 5.9817 8.8951 8.9386 11.1743 11.1970 14.8085 14.8328 14.9871 15.0188 k = 0.5694-0.1684 0.4082 ( 3146 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8694 -34.8693 -34.8691 -34.8691 -2.3282 -2.3239 2.1826 2.2356 2.5564 2.7410 2.8215 2.9434 3.0308 3.3042 3.3438 3.3626 4.0199 4.0371 5.2153 5.2579 5.9330 5.9456 8.8215 8.8656 11.0633 11.0840 14.9300 14.9598 15.0993 15.1405 k = 0.5625-0.1804 0.4082 ( 3146 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8694 -34.8693 -34.8691 -34.8691 -2.3276 -2.3238 2.1728 2.2190 2.5669 2.7367 2.8244 2.9319 3.0332 3.2783 3.3482 3.3609 4.0495 4.0627 5.2861 5.3293 5.9014 5.9124 8.7471 8.7911 10.9622 10.9811 15.0496 15.0876 15.2114 15.2593 k = 0.5556-0.1925 0.4082 ( 3146 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8694 -34.8693 -34.8691 -34.8691 -2.3273 -2.3238 2.1635 2.2034 2.5784 2.7332 2.8266 2.9180 3.0376 3.2535 3.3525 3.3605 4.0746 4.0845 5.3590 5.4016 5.8730 5.8823 8.6730 8.7162 10.8718 10.8889 15.1651 15.2147 15.3240 15.3733 k = 0.5486-0.2045 0.4082 ( 3150 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8694 -34.8693 -34.8691 -34.8691 -2.3271 -2.3240 2.1551 2.1890 2.5906 2.7301 2.8283 2.9031 3.0434 3.2301 3.3564 3.3609 4.0956 4.1030 5.4321 5.4727 5.8479 5.8554 8.6005 8.6420 10.7925 10.8077 15.2727 15.3387 15.4381 15.4807 k = 0.5417-0.2165 0.4082 ( 3150 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8694 -34.8693 -34.8691 -34.8691 -2.3269 -2.3243 2.1478 2.1760 2.6035 2.7271 2.8293 2.8882 3.0502 3.2082 3.3598 3.3620 4.1129 4.1183 5.5033 5.5405 5.8263 5.8319 8.5315 8.5703 10.7243 10.7377 15.3695 15.4537 15.5546 15.5813 k = 0.5347-0.2285 0.4082 ( 3150 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8694 -34.8693 -34.8691 -34.8691 -2.3268 -2.3246 2.1416 2.1646 2.6169 2.7236 2.8299 2.8740 3.0578 3.1878 3.3628 3.3634 4.1269 4.1308 5.5702 5.6025 5.8085 5.8118 8.4680 8.5029 10.6673 10.6787 15.4532 15.5490 15.6726 15.6803 k = 0.5278-0.2406 0.4082 ( 3150 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8694 -34.8693 -34.8691 -34.8691 -2.3268 -2.3250 2.1367 2.1547 2.6306 2.7192 2.8302 2.8614 3.0661 3.1689 3.3649 3.3652 4.1379 4.1407 5.6303 5.6560 5.7948 5.7953 8.4123 8.4421 10.6213 10.6306 15.5236 15.6152 15.7830 15.7887 k = 0.5208-0.2526 0.4082 ( 3154 PWs) bands (ev): -68.2155 -68.2155 -35.1574 -35.1573 -34.8694 -34.8694 -34.8691 -34.8691 -2.3267 -2.3253 2.1332 2.1465 2.6445 2.7132 2.8303 2.8509 3.0752 3.1516 3.3664 3.3670 4.1463 4.1481 5.6808 5.6980 5.7831 5.7860 8.3668 8.3904 10.5861 10.5932 15.5807 15.6555 15.8829 15.8974 k = 0.5139-0.2646 0.4082 ( 3138 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.3266 -2.3257 2.1313 2.1401 2.6585 2.7055 2.8307 2.8428 3.0852 3.1358 3.3678 3.3683 4.1522 4.1533 5.7180 5.7253 5.7763 5.7831 8.3337 8.3501 10.5616 10.5663 15.6250 15.6767 15.9671 15.9891 k = 0.5069-0.2766 0.4082 ( 3138 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.3264 -2.3260 2.1310 2.1353 2.6719 2.6958 2.8316 2.8371 3.0961 3.1213 3.3686 3.3690 4.1557 4.1563 5.7374 5.7379 5.7775 5.7844 8.3148 8.3232 10.5474 10.5498 15.6567 15.6830 16.0253 16.0474 k = 0.5000-0.2887 0.4082 ( 3138 PWs) bands (ev): -68.2155 -68.2155 -35.1573 -35.1573 -34.8693 -34.8693 -34.8691 -34.8691 -2.3262 -2.3262 2.1323 2.1323 2.6845 2.6845 2.8336 2.8336 3.1081 3.1081 3.3691 3.3691 4.1571 4.1571 5.7414 5.7414 5.7831 5.7831 8.3112 8.3112 10.5435 10.5435 15.6761 15.6761 16.0553 16.0553 Writing output data file MgAgAs.save init_run : 0.92s CPU 0.56s WALL ( 1 calls) electrons : 267.94s CPU 180.26s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.20s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 267.93s CPU 180.25s 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 : 0.14s CPU 0.08s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.20s WALL ( 337 calls) cegterg : 236.04s CPU 162.04s WALL ( 339 calls) Called by sum_band: Called by *egterg: h_psi : 165.28s CPU 104.79s WALL ( 5402 calls) s_psi : 1.56s CPU 1.00s WALL ( 5402 calls) g_psi : 0.08s CPU 0.06s WALL ( 4726 calls) cdiaghg : 82.03s CPU 60.98s WALL ( 5063 calls) cegterg:over : 7.46s CPU 5.14s WALL ( 4726 calls) cegterg:upda : 3.61s CPU 2.39s WALL ( 4726 calls) cegterg:last : 2.07s CPU 1.55s WALL ( 1013 calls) cdiaghg:chol : 2.92s CPU 2.20s WALL ( 5063 calls) cdiaghg:inve : 0.96s CPU 0.65s WALL ( 5063 calls) cdiaghg:para : 6.49s CPU 5.00s WALL ( 10126 calls) Called by h_psi: h_psi:vloc : 160.22s CPU 101.53s WALL ( 5402 calls) h_psi:vnl : 5.00s CPU 3.22s WALL ( 5402 calls) add_vuspsi : 2.40s CPU 1.46s WALL ( 5402 calls) General routines calbec : 2.57s CPU 1.74s WALL ( 5402 calls) fft : 0.08s CPU 0.05s WALL ( 19 calls) ffts : 0.04s CPU 0.02s WALL ( 4 calls) fftw : 156.88s CPU 99.58s WALL ( 431044 calls) interpolate : 0.05s CPU 0.03s WALL ( 4 calls) davcio : 0.22s CPU 0.25s WALL ( 674 calls) Parallel routines fft_scatter : 116.82s CPU 75.24s WALL ( 431067 calls) PWSCF : 4m54.59s CPU 3m39.86s WALL This run was terminated on: 12:50:45 15Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=