Program PWSCF v.5.1.1 starts on 27Aug2015 at 17:43:47 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./MnSb.save/ file Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 79 22 6 3230 475 75 Max 80 23 7 3236 496 80 Sum 3805 1069 313 155101 23409 3695 bravais-lattice index = 14 lattice parameter (alat) = 8.2954 a.u. unit-cell volume = 403.6376 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 803.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.295366 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Mn read from file: /home/autes/Pseudo/Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5689fa97e257199ddb8f72ed56aebbb6 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1187 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Sb 5.00 121.76000 Sb( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 337 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 2) = ( 0.0098039 -0.0056603 0.0080049), wk = 0.0029674 k( 3) = ( 0.0196078 -0.0113206 0.0160097), wk = 0.0029674 k( 4) = ( 0.0294118 -0.0169809 0.0240146), wk = 0.0029674 k( 5) = ( 0.0392157 -0.0226412 0.0320195), wk = 0.0029674 k( 6) = ( 0.0490196 -0.0283015 0.0400243), wk = 0.0029674 k( 7) = ( 0.0588235 -0.0339618 0.0480292), wk = 0.0029674 k( 8) = ( 0.0686275 -0.0396221 0.0560341), wk = 0.0029674 k( 9) = ( 0.0784314 -0.0452824 0.0640389), wk = 0.0029674 k( 10) = ( 0.0882353 -0.0509427 0.0720438), wk = 0.0029674 k( 11) = ( 0.0980392 -0.0566030 0.0800487), wk = 0.0029674 k( 12) = ( 0.1078431 -0.0622633 0.0880536), wk = 0.0029674 k( 13) = ( 0.1176471 -0.0679236 0.0960584), wk = 0.0029674 k( 14) = ( 0.1274510 -0.0735839 0.1040633), wk = 0.0029674 k( 15) = ( 0.1372549 -0.0792442 0.1120682), wk = 0.0029674 k( 16) = ( 0.1470588 -0.0849044 0.1200730), wk = 0.0029674 k( 17) = ( 0.1568627 -0.0905648 0.1280779), wk = 0.0029674 k( 18) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0029674 k( 19) = ( 0.1764706 -0.1018853 0.1440876), wk = 0.0029674 k( 20) = ( 0.1862745 -0.1075456 0.1520925), wk = 0.0029674 k( 21) = ( 0.1960784 -0.1132059 0.1600974), wk = 0.0029674 k( 22) = ( 0.2058823 -0.1188662 0.1681022), wk = 0.0029674 k( 23) = ( 0.2156863 -0.1245265 0.1761071), wk = 0.0029674 k( 24) = ( 0.2254902 -0.1301868 0.1841120), wk = 0.0029674 k( 25) = ( 0.2352941 -0.1358471 0.1921168), wk = 0.0029674 k( 26) = ( 0.2450980 -0.1415074 0.2001217), wk = 0.0029674 k( 27) = ( 0.2549020 -0.1471677 0.2081266), wk = 0.0029674 k( 28) = ( 0.2647059 -0.1528280 0.2161314), wk = 0.0029674 k( 29) = ( 0.2745098 -0.1584883 0.2241363), wk = 0.0029674 k( 30) = ( 0.2843137 -0.1641486 0.2321412), wk = 0.0029674 k( 31) = ( 0.2941177 -0.1698089 0.2401461), wk = 0.0029674 k( 32) = ( 0.3039216 -0.1754692 0.2481509), wk = 0.0029674 k( 33) = ( 0.3137255 -0.1811295 0.2561558), wk = 0.0029674 k( 34) = ( 0.3235294 -0.1867898 0.2641607), wk = 0.0029674 k( 35) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0029674 k( 36) = ( 0.3431373 -0.1981104 0.2801704), wk = 0.0029674 k( 37) = ( 0.3529412 -0.2037707 0.2881753), wk = 0.0029674 k( 38) = ( 0.3627451 -0.2094310 0.2961801), wk = 0.0029674 k( 39) = ( 0.3725490 -0.2150913 0.3041850), wk = 0.0029674 k( 40) = ( 0.3823529 -0.2207516 0.3121899), wk = 0.0029674 k( 41) = ( 0.3921569 -0.2264119 0.3201947), wk = 0.0029674 k( 42) = ( 0.4019608 -0.2320722 0.3281996), wk = 0.0029674 k( 43) = ( 0.4117647 -0.2377325 0.3362045), wk = 0.0029674 k( 44) = ( 0.4215686 -0.2433928 0.3442093), wk = 0.0029674 k( 45) = ( 0.4313726 -0.2490531 0.3522142), wk = 0.0029674 k( 46) = ( 0.4411765 -0.2547134 0.3602191), wk = 0.0029674 k( 47) = ( 0.4509804 -0.2603736 0.3682239), wk = 0.0029674 k( 48) = ( 0.4607843 -0.2660339 0.3762288), wk = 0.0029674 k( 49) = ( 0.4705882 -0.2716942 0.3842337), wk = 0.0029674 k( 50) = ( 0.4803922 -0.2773545 0.3922386), wk = 0.0029674 k( 51) = ( 0.4901961 -0.2830148 0.4002434), wk = 0.0029674 k( 52) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029674 k( 53) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029674 k( 54) = ( 0.5000000 -0.2775723 0.4160992), wk = 0.0029674 k( 55) = ( 0.5000000 -0.2664694 0.4239501), wk = 0.0029674 k( 56) = ( 0.5000000 -0.2553665 0.4318011), wk = 0.0029674 k( 57) = ( 0.5000000 -0.2442636 0.4396520), wk = 0.0029674 k( 58) = ( 0.5000000 -0.2331607 0.4475029), wk = 0.0029674 k( 59) = ( 0.5000000 -0.2220578 0.4553539), wk = 0.0029674 k( 60) = ( 0.5000000 -0.2109549 0.4632048), wk = 0.0029674 k( 61) = ( 0.5000000 -0.1998520 0.4710557), wk = 0.0029674 k( 62) = ( 0.5000000 -0.1887491 0.4789066), wk = 0.0029674 k( 63) = ( 0.5000000 -0.1776462 0.4867576), wk = 0.0029674 k( 64) = ( 0.5000000 -0.1665433 0.4946085), wk = 0.0029674 k( 65) = ( 0.5000000 -0.1554405 0.5024594), wk = 0.0029674 k( 66) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0029674 k( 67) = ( 0.5000000 -0.1332347 0.5181613), wk = 0.0029674 k( 68) = ( 0.5000000 -0.1221318 0.5260122), wk = 0.0029674 k( 69) = ( 0.5000000 -0.1110289 0.5338631), wk = 0.0029674 k( 70) = ( 0.5000000 -0.0999260 0.5417141), wk = 0.0029674 k( 71) = ( 0.5000000 -0.0888231 0.5495650), wk = 0.0029674 k( 72) = ( 0.5000000 -0.0777202 0.5574159), wk = 0.0029674 k( 73) = ( 0.5000000 -0.0666173 0.5652669), wk = 0.0029674 k( 74) = ( 0.5000000 -0.0555144 0.5731178), wk = 0.0029674 k( 75) = ( 0.5000000 -0.0444116 0.5809687), wk = 0.0029674 k( 76) = ( 0.5000000 -0.0333087 0.5888197), wk = 0.0029674 k( 77) = ( 0.5000000 -0.0222058 0.5966706), wk = 0.0029674 k( 78) = ( 0.5000000 -0.0111029 0.6045215), wk = 0.0029674 k( 79) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029674 k( 80) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029674 k( 81) = ( 0.4930556 0.0120281 0.6123724), wk = 0.0029674 k( 82) = ( 0.4861111 0.0240563 0.6123724), wk = 0.0029674 k( 83) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0029674 k( 84) = ( 0.4722222 0.0481125 0.6123724), wk = 0.0029674 k( 85) = ( 0.4652778 0.0601406 0.6123724), wk = 0.0029674 k( 86) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0029674 k( 87) = ( 0.4513889 0.0841969 0.6123724), wk = 0.0029674 k( 88) = ( 0.4444444 0.0962251 0.6123724), wk = 0.0029674 k( 89) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0029674 k( 90) = ( 0.4305556 0.1202813 0.6123724), wk = 0.0029674 k( 91) = ( 0.4236111 0.1323094 0.6123724), wk = 0.0029674 k( 92) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0029674 k( 93) = ( 0.4097222 0.1563657 0.6123724), wk = 0.0029674 k( 94) = ( 0.4027778 0.1683938 0.6123724), wk = 0.0029674 k( 95) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0029674 k( 96) = ( 0.3888889 0.1924501 0.6123724), wk = 0.0029674 k( 97) = ( 0.3819444 0.2044782 0.6123724), wk = 0.0029674 k( 98) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029674 k( 99) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029674 k( 100) = ( 0.3680556 0.2124970 0.6010322), wk = 0.0029674 k( 101) = ( 0.3611111 0.2084876 0.5896920), wk = 0.0029674 k( 102) = ( 0.3541667 0.2044782 0.5783517), wk = 0.0029674 k( 103) = ( 0.3472222 0.2004688 0.5670115), wk = 0.0029674 k( 104) = ( 0.3402778 0.1964595 0.5556713), wk = 0.0029674 k( 105) = ( 0.3333333 0.1924501 0.5443311), wk = 0.0029674 k( 106) = ( 0.3263889 0.1884407 0.5329908), wk = 0.0029674 k( 107) = ( 0.3194444 0.1844313 0.5216506), wk = 0.0029674 k( 108) = ( 0.3125000 0.1804220 0.5103104), wk = 0.0029674 k( 109) = ( 0.3055556 0.1764126 0.4989701), wk = 0.0029674 k( 110) = ( 0.2986111 0.1724032 0.4876299), wk = 0.0029674 k( 111) = ( 0.2916667 0.1683938 0.4762897), wk = 0.0029674 k( 112) = ( 0.2847222 0.1643845 0.4649494), wk = 0.0029674 k( 113) = ( 0.2777778 0.1603751 0.4536092), wk = 0.0029674 k( 114) = ( 0.2708333 0.1563657 0.4422690), wk = 0.0029674 k( 115) = ( 0.2638889 0.1523563 0.4309288), wk = 0.0029674 k( 116) = ( 0.2569444 0.1483469 0.4195885), wk = 0.0029674 k( 117) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0029674 k( 118) = ( 0.2430556 0.1403282 0.3969081), wk = 0.0029674 k( 119) = ( 0.2361111 0.1363188 0.3855678), wk = 0.0029674 k( 120) = ( 0.2291667 0.1323094 0.3742276), wk = 0.0029674 k( 121) = ( 0.2222222 0.1283001 0.3628874), wk = 0.0029674 k( 122) = ( 0.2152778 0.1242907 0.3515471), wk = 0.0029674 k( 123) = ( 0.2083333 0.1202813 0.3402069), wk = 0.0029674 k( 124) = ( 0.2013889 0.1162719 0.3288667), wk = 0.0029674 k( 125) = ( 0.1944444 0.1122625 0.3175265), wk = 0.0029674 k( 126) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0029674 k( 127) = ( 0.1805556 0.1042438 0.2948460), wk = 0.0029674 k( 128) = ( 0.1736111 0.1002344 0.2835058), wk = 0.0029674 k( 129) = ( 0.1666667 0.0962250 0.2721655), wk = 0.0029674 k( 130) = ( 0.1597222 0.0922157 0.2608253), wk = 0.0029674 k( 131) = ( 0.1527778 0.0882063 0.2494851), wk = 0.0029674 k( 132) = ( 0.1458333 0.0841969 0.2381448), wk = 0.0029674 k( 133) = ( 0.1388889 0.0801875 0.2268046), wk = 0.0029674 k( 134) = ( 0.1319444 0.0761782 0.2154644), wk = 0.0029674 k( 135) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0029674 k( 136) = ( 0.1180556 0.0681594 0.1927839), wk = 0.0029674 k( 137) = ( 0.1111111 0.0641500 0.1814437), wk = 0.0029674 k( 138) = ( 0.1041667 0.0601407 0.1701034), wk = 0.0029674 k( 139) = ( 0.0972222 0.0561313 0.1587632), wk = 0.0029674 k( 140) = ( 0.0902778 0.0521219 0.1474230), wk = 0.0029674 k( 141) = ( 0.0833333 0.0481125 0.1360828), wk = 0.0029674 k( 142) = ( 0.0763889 0.0441031 0.1247425), wk = 0.0029674 k( 143) = ( 0.0694444 0.0400938 0.1134023), wk = 0.0029674 k( 144) = ( 0.0625000 0.0360844 0.1020621), wk = 0.0029674 k( 145) = ( 0.0555556 0.0320750 0.0907218), wk = 0.0029674 k( 146) = ( 0.0486111 0.0280656 0.0793816), wk = 0.0029674 k( 147) = ( 0.0416667 0.0240563 0.0680414), wk = 0.0029674 k( 148) = ( 0.0347222 0.0200469 0.0567011), wk = 0.0029674 k( 149) = ( 0.0277778 0.0160375 0.0453609), wk = 0.0029674 k( 150) = ( 0.0208333 0.0120281 0.0340207), wk = 0.0029674 k( 151) = ( 0.0138889 0.0080188 0.0226805), wk = 0.0029674 k( 152) = ( 0.0069444 0.0040094 0.0113402), wk = 0.0029674 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 155) = ( 0.0113636 0.0065608 0.0046392), wk = 0.0029674 k( 156) = ( 0.0227273 0.0131216 0.0092784), wk = 0.0029674 k( 157) = ( 0.0340909 0.0196824 0.0139176), wk = 0.0029674 k( 158) = ( 0.0454546 0.0262432 0.0185567), wk = 0.0029674 k( 159) = ( 0.0568182 0.0328040 0.0231959), wk = 0.0029674 k( 160) = ( 0.0681818 0.0393648 0.0278351), wk = 0.0029674 k( 161) = ( 0.0795455 0.0459256 0.0324743), wk = 0.0029674 k( 162) = ( 0.0909091 0.0524864 0.0371135), wk = 0.0029674 k( 163) = ( 0.1022727 0.0590472 0.0417527), wk = 0.0029674 k( 164) = ( 0.1136364 0.0656080 0.0463918), wk = 0.0029674 k( 165) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0029674 k( 166) = ( 0.1363636 0.0787296 0.0556702), wk = 0.0029674 k( 167) = ( 0.1477273 0.0852904 0.0603094), wk = 0.0029674 k( 168) = ( 0.1590909 0.0918512 0.0649486), wk = 0.0029674 k( 169) = ( 0.1704546 0.0984120 0.0695878), wk = 0.0029674 k( 170) = ( 0.1818182 0.1049728 0.0742270), wk = 0.0029674 k( 171) = ( 0.1931818 0.1115336 0.0788661), wk = 0.0029674 k( 172) = ( 0.2045454 0.1180944 0.0835053), wk = 0.0029674 k( 173) = ( 0.2159091 0.1246552 0.0881445), wk = 0.0029674 k( 174) = ( 0.2272727 0.1312160 0.0927837), wk = 0.0029674 k( 175) = ( 0.2386364 0.1377768 0.0974229), wk = 0.0029674 k( 176) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0029674 k( 177) = ( 0.2613636 0.1508984 0.1067013), wk = 0.0029674 k( 178) = ( 0.2727273 0.1574592 0.1113404), wk = 0.0029674 k( 179) = ( 0.2840909 0.1640200 0.1159796), wk = 0.0029674 k( 180) = ( 0.2954545 0.1705808 0.1206188), wk = 0.0029674 k( 181) = ( 0.3068182 0.1771416 0.1252580), wk = 0.0029674 k( 182) = ( 0.3181818 0.1837024 0.1298972), wk = 0.0029674 k( 183) = ( 0.3295455 0.1902632 0.1345364), wk = 0.0029674 k( 184) = ( 0.3409091 0.1968240 0.1391756), wk = 0.0029674 k( 185) = ( 0.3522727 0.2033848 0.1438147), wk = 0.0029674 k( 186) = ( 0.3636364 0.2099456 0.1484539), wk = 0.0029674 k( 187) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0029674 k( 188) = ( 0.3863636 0.2230672 0.1577323), wk = 0.0029674 k( 189) = ( 0.3977273 0.2296279 0.1623715), wk = 0.0029674 k( 190) = ( 0.4090909 0.2361887 0.1670107), wk = 0.0029674 k( 191) = ( 0.4204545 0.2427495 0.1716499), wk = 0.0029674 k( 192) = ( 0.4318182 0.2493103 0.1762890), wk = 0.0029674 k( 193) = ( 0.4431818 0.2558711 0.1809282), wk = 0.0029674 k( 194) = ( 0.4545455 0.2624319 0.1855674), wk = 0.0029674 k( 195) = ( 0.4659091 0.2689927 0.1902066), wk = 0.0029674 k( 196) = ( 0.4772727 0.2755535 0.1948458), wk = 0.0029674 k( 197) = ( 0.4886364 0.2821143 0.1994850), wk = 0.0029674 k( 198) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029674 k( 199) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029674 k( 200) = ( 0.5040323 0.2770350 0.2107088), wk = 0.0029674 k( 201) = ( 0.5080645 0.2653949 0.2172934), wk = 0.0029674 k( 202) = ( 0.5120968 0.2537548 0.2238781), wk = 0.0029674 k( 203) = ( 0.5161290 0.2421146 0.2304627), wk = 0.0029674 k( 204) = ( 0.5201613 0.2304745 0.2370474), wk = 0.0029674 k( 205) = ( 0.5241936 0.2188344 0.2436320), wk = 0.0029674 k( 206) = ( 0.5282258 0.2071943 0.2502167), wk = 0.0029674 k( 207) = ( 0.5322581 0.1955541 0.2568013), wk = 0.0029674 k( 208) = ( 0.5362903 0.1839140 0.2633860), wk = 0.0029674 k( 209) = ( 0.5403226 0.1722739 0.2699706), wk = 0.0029674 k( 210) = ( 0.5443548 0.1606337 0.2765553), wk = 0.0029674 k( 211) = ( 0.5483871 0.1489936 0.2831399), wk = 0.0029674 k( 212) = ( 0.5524193 0.1373535 0.2897246), wk = 0.0029674 k( 213) = ( 0.5564516 0.1257134 0.2963092), wk = 0.0029674 k( 214) = ( 0.5604839 0.1140732 0.3028939), wk = 0.0029674 k( 215) = ( 0.5645161 0.1024331 0.3094785), wk = 0.0029674 k( 216) = ( 0.5685484 0.0907930 0.3160632), wk = 0.0029674 k( 217) = ( 0.5725807 0.0791529 0.3226478), wk = 0.0029674 k( 218) = ( 0.5766129 0.0675127 0.3292325), wk = 0.0029674 k( 219) = ( 0.5806452 0.0558726 0.3358171), wk = 0.0029674 k( 220) = ( 0.5846774 0.0442325 0.3424018), wk = 0.0029674 k( 221) = ( 0.5887097 0.0325924 0.3489864), wk = 0.0029674 k( 222) = ( 0.5927419 0.0209522 0.3555711), wk = 0.0029674 k( 223) = ( 0.5967742 0.0093121 0.3621557), wk = 0.0029674 k( 224) = ( 0.6008064 -0.0023280 0.3687404), wk = 0.0029674 k( 225) = ( 0.6048387 -0.0139682 0.3753250), wk = 0.0029674 k( 226) = ( 0.6088710 -0.0256083 0.3819097), wk = 0.0029674 k( 227) = ( 0.6129032 -0.0372484 0.3884943), wk = 0.0029674 k( 228) = ( 0.6169355 -0.0488885 0.3950790), wk = 0.0029674 k( 229) = ( 0.6209677 -0.0605287 0.4016636), wk = 0.0029674 k( 230) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029674 k( 231) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029674 k( 232) = ( 0.6180556 -0.0681594 0.4195885), wk = 0.0029674 k( 233) = ( 0.6111111 -0.0641500 0.4309288), wk = 0.0029674 k( 234) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0029674 k( 235) = ( 0.5972222 -0.0561313 0.4536092), wk = 0.0029674 k( 236) = ( 0.5902778 -0.0521219 0.4649494), wk = 0.0029674 k( 237) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0029674 k( 238) = ( 0.5763889 -0.0441031 0.4876299), wk = 0.0029674 k( 239) = ( 0.5694444 -0.0400938 0.4989701), wk = 0.0029674 k( 240) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0029674 k( 241) = ( 0.5555556 -0.0320750 0.5216506), wk = 0.0029674 k( 242) = ( 0.5486111 -0.0280656 0.5329908), wk = 0.0029674 k( 243) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0029674 k( 244) = ( 0.5347222 -0.0200469 0.5556713), wk = 0.0029674 k( 245) = ( 0.5277778 -0.0160375 0.5670115), wk = 0.0029674 k( 246) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0029674 k( 247) = ( 0.5138889 -0.0080188 0.5896920), wk = 0.0029674 k( 248) = ( 0.5069444 -0.0040094 0.6010322), wk = 0.0029674 k( 249) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029674 k( 250) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029674 k( 251) = ( 0.5000000 0.0080187 0.6010322), wk = 0.0029674 k( 252) = ( 0.5000000 0.0160375 0.5896920), wk = 0.0029674 k( 253) = ( 0.5000000 0.0240563 0.5783518), wk = 0.0029674 k( 254) = ( 0.5000000 0.0320750 0.5670115), wk = 0.0029674 k( 255) = ( 0.5000000 0.0400938 0.5556713), wk = 0.0029674 k( 256) = ( 0.5000000 0.0481125 0.5443310), wk = 0.0029674 k( 257) = ( 0.5000000 0.0561313 0.5329908), wk = 0.0029674 k( 258) = ( 0.5000000 0.0641500 0.5216506), wk = 0.0029674 k( 259) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0029674 k( 260) = ( 0.5000000 0.0801875 0.4989701), wk = 0.0029674 k( 261) = ( 0.5000000 0.0882063 0.4876299), wk = 0.0029674 k( 262) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0029674 k( 263) = ( 0.5000000 0.1042438 0.4649494), wk = 0.0029674 k( 264) = ( 0.5000000 0.1122625 0.4536092), wk = 0.0029674 k( 265) = ( 0.5000000 0.1202813 0.4422690), wk = 0.0029674 k( 266) = ( 0.5000000 0.1283001 0.4309288), wk = 0.0029674 k( 267) = ( 0.5000000 0.1363188 0.4195885), wk = 0.0029674 k( 268) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0029674 k( 269) = ( 0.5000000 0.1523563 0.3969081), wk = 0.0029674 k( 270) = ( 0.5000000 0.1603751 0.3855678), wk = 0.0029674 k( 271) = ( 0.5000000 0.1683938 0.3742276), wk = 0.0029674 k( 272) = ( 0.5000000 0.1764126 0.3628874), wk = 0.0029674 k( 273) = ( 0.5000000 0.1844313 0.3515471), wk = 0.0029674 k( 274) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0029674 k( 275) = ( 0.5000000 0.2004688 0.3288667), wk = 0.0029674 k( 276) = ( 0.5000000 0.2084876 0.3175264), wk = 0.0029674 k( 277) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0029674 k( 278) = ( 0.5000000 0.2245251 0.2948460), wk = 0.0029674 k( 279) = ( 0.5000000 0.2325439 0.2835058), wk = 0.0029674 k( 280) = ( 0.5000000 0.2405626 0.2721655), wk = 0.0029674 k( 281) = ( 0.5000000 0.2485814 0.2608253), wk = 0.0029674 k( 282) = ( 0.5000000 0.2566001 0.2494851), wk = 0.0029674 k( 283) = ( 0.5000000 0.2646189 0.2381448), wk = 0.0029674 k( 284) = ( 0.5000000 0.2726376 0.2268046), wk = 0.0029674 k( 285) = ( 0.5000000 0.2806564 0.2154644), wk = 0.0029674 k( 286) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029674 k( 287) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029674 k( 288) = ( 0.4959677 0.2863471 0.2172935), wk = 0.0029674 k( 289) = ( 0.4919355 0.2840191 0.2304627), wk = 0.0029674 k( 290) = ( 0.4879032 0.2816911 0.2436320), wk = 0.0029674 k( 291) = ( 0.4838710 0.2793630 0.2568013), wk = 0.0029674 k( 292) = ( 0.4798387 0.2770350 0.2699706), wk = 0.0029674 k( 293) = ( 0.4758064 0.2747070 0.2831399), wk = 0.0029674 k( 294) = ( 0.4717742 0.2723790 0.2963092), wk = 0.0029674 k( 295) = ( 0.4677419 0.2700509 0.3094785), wk = 0.0029674 k( 296) = ( 0.4637097 0.2677229 0.3226478), wk = 0.0029674 k( 297) = ( 0.4596774 0.2653949 0.3358171), wk = 0.0029674 k( 298) = ( 0.4556452 0.2630669 0.3489864), wk = 0.0029674 k( 299) = ( 0.4516129 0.2607388 0.3621557), wk = 0.0029674 k( 300) = ( 0.4475807 0.2584108 0.3753250), wk = 0.0029674 k( 301) = ( 0.4435484 0.2560828 0.3884943), wk = 0.0029674 k( 302) = ( 0.4395161 0.2537548 0.4016636), wk = 0.0029674 k( 303) = ( 0.4354839 0.2514267 0.4148329), wk = 0.0029674 k( 304) = ( 0.4314516 0.2490987 0.4280022), wk = 0.0029674 k( 305) = ( 0.4274193 0.2467707 0.4411715), wk = 0.0029674 k( 306) = ( 0.4233871 0.2444427 0.4543408), wk = 0.0029674 k( 307) = ( 0.4193548 0.2421146 0.4675101), wk = 0.0029674 k( 308) = ( 0.4153226 0.2397866 0.4806794), wk = 0.0029674 k( 309) = ( 0.4112903 0.2374586 0.4938487), wk = 0.0029674 k( 310) = ( 0.4072581 0.2351306 0.5070180), wk = 0.0029674 k( 311) = ( 0.4032258 0.2328025 0.5201873), wk = 0.0029674 k( 312) = ( 0.3991936 0.2304745 0.5333566), wk = 0.0029674 k( 313) = ( 0.3951613 0.2281465 0.5465259), wk = 0.0029674 k( 314) = ( 0.3911290 0.2258185 0.5596952), wk = 0.0029674 k( 315) = ( 0.3870968 0.2234904 0.5728645), wk = 0.0029674 k( 316) = ( 0.3830645 0.2211624 0.5860338), wk = 0.0029674 k( 317) = ( 0.3790323 0.2188344 0.5992031), wk = 0.0029674 k( 318) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029674 k( 319) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029674 k( 320) = ( 0.6180556 -0.0841969 0.4082483), wk = 0.0029674 k( 321) = ( 0.6111111 -0.0962250 0.4082483), wk = 0.0029674 k( 322) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0029674 k( 323) = ( 0.5972222 -0.1202813 0.4082483), wk = 0.0029674 k( 324) = ( 0.5902778 -0.1323094 0.4082483), wk = 0.0029674 k( 325) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0029674 k( 326) = ( 0.5763889 -0.1563657 0.4082483), wk = 0.0029674 k( 327) = ( 0.5694444 -0.1683938 0.4082483), wk = 0.0029674 k( 328) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0029674 k( 329) = ( 0.5555556 -0.1924501 0.4082483), wk = 0.0029674 k( 330) = ( 0.5486111 -0.2044782 0.4082483), wk = 0.0029674 k( 331) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0029674 k( 332) = ( 0.5347222 -0.2285345 0.4082483), wk = 0.0029674 k( 333) = ( 0.5277778 -0.2405626 0.4082483), wk = 0.0029674 k( 334) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0029674 k( 335) = ( 0.5138889 -0.2646189 0.4082483), wk = 0.0029674 k( 336) = ( 0.5069444 -0.2766470 0.4082483), wk = 0.0029674 k( 337) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029674 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 2) = ( 0.0098039 -0.0000000 0.0098039), wk = 0.0029674 k( 3) = ( 0.0196078 -0.0000000 0.0196078), wk = 0.0029674 k( 4) = ( 0.0294118 0.0000000 0.0294118), wk = 0.0029674 k( 5) = ( 0.0392157 -0.0000000 0.0392157), wk = 0.0029674 k( 6) = ( 0.0490196 0.0000000 0.0490196), wk = 0.0029674 k( 7) = ( 0.0588235 -0.0000000 0.0588235), wk = 0.0029674 k( 8) = ( 0.0686275 0.0000000 0.0686275), wk = 0.0029674 k( 9) = ( 0.0784314 -0.0000000 0.0784314), wk = 0.0029674 k( 10) = ( 0.0882353 0.0000000 0.0882353), wk = 0.0029674 k( 11) = ( 0.0980392 0.0000000 0.0980392), wk = 0.0029674 k( 12) = ( 0.1078431 0.0000000 0.1078431), wk = 0.0029674 k( 13) = ( 0.1176471 -0.0000000 0.1176471), wk = 0.0029674 k( 14) = ( 0.1274510 0.0000000 0.1274510), wk = 0.0029674 k( 15) = ( 0.1372549 0.0000000 0.1372549), wk = 0.0029674 k( 16) = ( 0.1470588 0.0000000 0.1470588), wk = 0.0029674 k( 17) = ( 0.1568627 -0.0000000 0.1568627), wk = 0.0029674 k( 18) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0029674 k( 19) = ( 0.1764706 0.0000000 0.1764706), wk = 0.0029674 k( 20) = ( 0.1862745 -0.0000000 0.1862745), wk = 0.0029674 k( 21) = ( 0.1960784 0.0000000 0.1960784), wk = 0.0029674 k( 22) = ( 0.2058823 0.0000000 0.2058823), wk = 0.0029674 k( 23) = ( 0.2156863 0.0000000 0.2156863), wk = 0.0029674 k( 24) = ( 0.2254902 0.0000000 0.2254902), wk = 0.0029674 k( 25) = ( 0.2352941 -0.0000000 0.2352941), wk = 0.0029674 k( 26) = ( 0.2450980 -0.0000000 0.2450980), wk = 0.0029674 k( 27) = ( 0.2549020 0.0000000 0.2549020), wk = 0.0029674 k( 28) = ( 0.2647059 0.0000000 0.2647059), wk = 0.0029674 k( 29) = ( 0.2745098 0.0000000 0.2745098), wk = 0.0029674 k( 30) = ( 0.2843137 0.0000000 0.2843137), wk = 0.0029674 k( 31) = ( 0.2941177 0.0000000 0.2941177), wk = 0.0029674 k( 32) = ( 0.3039216 0.0000000 0.3039216), wk = 0.0029674 k( 33) = ( 0.3137255 0.0000000 0.3137255), wk = 0.0029674 k( 34) = ( 0.3235294 -0.0000000 0.3235294), wk = 0.0029674 k( 35) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0029674 k( 36) = ( 0.3431373 -0.0000000 0.3431372), 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 0.5961539), 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 0.2211539 0.7211539), wk = 0.0029674 k( 77) = ( 0.5000000 0.2307692 0.7307692), wk = 0.0029674 k( 78) = ( 0.5000000 0.2403846 0.7403846), wk = 0.0029674 k( 79) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029674 k( 80) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029674 k( 81) = ( 0.4930556 0.2569444 0.7500000), wk = 0.0029674 k( 82) = ( 0.4861111 0.2638889 0.7500000), wk = 0.0029674 k( 83) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0029674 k( 84) = ( 0.4722222 0.2777778 0.7500000), wk = 0.0029674 k( 85) = ( 0.4652778 0.2847222 0.7500000), wk = 0.0029674 k( 86) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0029674 k( 87) = ( 0.4513889 0.2986111 0.7500000), wk = 0.0029674 k( 88) = ( 0.4444444 0.3055556 0.7500000), wk = 0.0029674 k( 89) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0029674 k( 90) = ( 0.4305556 0.3194444 0.7500000), wk = 0.0029674 k( 91) = ( 0.4236111 0.3263889 0.7500000), wk = 0.0029674 k( 92) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0029674 k( 93) = ( 0.4097222 0.3402778 0.7500000), wk = 0.0029674 k( 94) = ( 0.4027778 0.3472222 0.7500000), wk = 0.0029674 k( 95) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0029674 k( 96) = ( 0.3888889 0.3611111 0.7500000), wk = 0.0029674 k( 97) = ( 0.3819444 0.3680556 0.7500000), wk = 0.0029674 k( 98) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029674 k( 99) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029674 k( 100) = ( 0.3680556 0.3680556 0.7361111), wk = 0.0029674 k( 101) = ( 0.3611111 0.3611111 0.7222222), wk = 0.0029674 k( 102) = ( 0.3541667 0.3541667 0.7083333), wk = 0.0029674 k( 103) = ( 0.3472222 0.3472222 0.6944444), wk = 0.0029674 k( 104) = ( 0.3402778 0.3402778 0.6805556), wk = 0.0029674 k( 105) = ( 0.3333333 0.3333333 0.6666667), wk = 0.0029674 k( 106) = ( 0.3263889 0.3263889 0.6527778), wk = 0.0029674 k( 107) = ( 0.3194444 0.3194444 0.6388889), wk = 0.0029674 k( 108) = ( 0.3125000 0.3125000 0.6250000), wk = 0.0029674 k( 109) = ( 0.3055556 0.3055556 0.6111111), wk = 0.0029674 k( 110) = ( 0.2986111 0.2986111 0.5972222), wk = 0.0029674 k( 111) = ( 0.2916667 0.2916667 0.5833333), wk = 0.0029674 k( 112) = ( 0.2847222 0.2847222 0.5694444), wk = 0.0029674 k( 113) = ( 0.2777778 0.2777778 0.5555556), wk = 0.0029674 k( 114) = ( 0.2708333 0.2708333 0.5416667), wk = 0.0029674 k( 115) = ( 0.2638889 0.2638889 0.5277778), wk = 0.0029674 k( 116) = ( 0.2569444 0.2569444 0.5138889), wk = 0.0029674 k( 117) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0029674 k( 118) = ( 0.2430556 0.2430556 0.4861111), wk = 0.0029674 k( 119) = ( 0.2361111 0.2361111 0.4722222), wk = 0.0029674 k( 120) = ( 0.2291667 0.2291667 0.4583333), wk = 0.0029674 k( 121) = ( 0.2222222 0.2222222 0.4444444), wk = 0.0029674 k( 122) = ( 0.2152778 0.2152778 0.4305556), wk = 0.0029674 k( 123) = ( 0.2083333 0.2083333 0.4166667), wk = 0.0029674 k( 124) = ( 0.2013889 0.2013889 0.4027778), wk = 0.0029674 k( 125) = ( 0.1944444 0.1944444 0.3888889), wk = 0.0029674 k( 126) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0029674 k( 127) = ( 0.1805556 0.1805556 0.3611111), wk = 0.0029674 k( 128) = ( 0.1736111 0.1736111 0.3472222), wk = 0.0029674 k( 129) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0029674 k( 130) = ( 0.1597222 0.1597222 0.3194444), wk = 0.0029674 k( 131) = ( 0.1527778 0.1527778 0.3055556), wk = 0.0029674 k( 132) = ( 0.1458333 0.1458333 0.2916667), wk = 0.0029674 k( 133) = ( 0.1388889 0.1388889 0.2777778), wk = 0.0029674 k( 134) = ( 0.1319444 0.1319444 0.2638889), wk = 0.0029674 k( 135) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0029674 k( 136) = ( 0.1180556 0.1180556 0.2361111), wk = 0.0029674 k( 137) = ( 0.1111111 0.1111111 0.2222222), wk = 0.0029674 k( 138) = ( 0.1041667 0.1041667 0.2083333), wk = 0.0029674 k( 139) = ( 0.0972222 0.0972222 0.1944444), wk = 0.0029674 k( 140) = ( 0.0902778 0.0902778 0.1805556), wk = 0.0029674 k( 141) = ( 0.0833333 0.0833333 0.1666667), wk = 0.0029674 k( 142) = ( 0.0763889 0.0763889 0.1527778), wk = 0.0029674 k( 143) = ( 0.0694444 0.0694444 0.1388889), wk = 0.0029674 k( 144) = ( 0.0625000 0.0625000 0.1250000), wk = 0.0029674 k( 145) = ( 0.0555556 0.0555556 0.1111111), wk = 0.0029674 k( 146) = ( 0.0486111 0.0486111 0.0972222), wk = 0.0029674 k( 147) = ( 0.0416667 0.0416667 0.0833333), wk = 0.0029674 k( 148) = ( 0.0347222 0.0347222 0.0694444), wk = 0.0029674 k( 149) = ( 0.0277778 0.0277778 0.0555556), wk = 0.0029674 k( 150) = ( 0.0208333 0.0208333 0.0416667), wk = 0.0029674 k( 151) = ( 0.0138889 0.0138889 0.0277778), wk = 0.0029674 k( 152) = ( 0.0069444 0.0069444 0.0138889), wk = 0.0029674 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 155) = ( 0.0113636 0.0113636 0.0113636), wk = 0.0029674 k( 156) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0029674 k( 157) = ( 0.0340909 0.0340909 0.0340909), wk = 0.0029674 k( 158) = ( 0.0454546 0.0454546 0.0454546), 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 0.0795455 0.0795455), wk = 0.0029674 k( 162) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0029674 k( 163) = ( 0.1022727 0.1022727 0.1022727), wk = 0.0029674 k( 164) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0029674 k( 165) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0029674 k( 166) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0029674 k( 167) = ( 0.1477273 0.1477273 0.1477273), wk = 0.0029674 k( 168) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0029674 k( 169) = ( 0.1704546 0.1704546 0.1704546), wk = 0.0029674 k( 170) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0029674 k( 171) = ( 0.1931818 0.1931818 0.1931818), wk = 0.0029674 k( 172) = ( 0.2045454 0.2045455 0.2045455), wk = 0.0029674 k( 173) = ( 0.2159091 0.2159091 0.2159091), wk = 0.0029674 k( 174) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0029674 k( 175) = ( 0.2386364 0.2386364 0.2386364), wk = 0.0029674 k( 176) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029674 k( 177) = ( 0.2613636 0.2613636 0.2613636), wk = 0.0029674 k( 178) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0029674 k( 179) = ( 0.2840909 0.2840909 0.2840909), wk = 0.0029674 k( 180) = ( 0.2954545 0.2954545 0.2954546), wk = 0.0029674 k( 181) = ( 0.3068182 0.3068182 0.3068182), wk = 0.0029674 k( 182) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0029674 k( 183) = ( 0.3295455 0.3295455 0.3295455), wk = 0.0029674 k( 184) = ( 0.3409091 0.3409091 0.3409091), wk = 0.0029674 k( 185) = ( 0.3522727 0.3522727 0.3522727), wk = 0.0029674 k( 186) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0029674 k( 187) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0029674 k( 188) = ( 0.3863636 0.3863636 0.3863636), wk = 0.0029674 k( 189) = ( 0.3977273 0.3977273 0.3977273), wk = 0.0029674 k( 190) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0029674 k( 191) = ( 0.4204545 0.4204545 0.4204545), wk = 0.0029674 k( 192) = ( 0.4318182 0.4318182 0.4318182), wk = 0.0029674 k( 193) = ( 0.4431818 0.4431818 0.4431818), wk = 0.0029674 k( 194) = ( 0.4545455 0.4545455 0.4545455), wk = 0.0029674 k( 195) = ( 0.4659091 0.4659091 0.4659091), wk = 0.0029674 k( 196) = ( 0.4772727 0.4772727 0.4772727), wk = 0.0029674 k( 197) = ( 0.4886364 0.4886364 0.4886364), wk = 0.0029674 k( 198) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 199) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 200) = ( 0.5040323 0.4919355 0.5040323), wk = 0.0029674 k( 201) = ( 0.5080645 0.4838710 0.5080645), wk = 0.0029674 k( 202) = ( 0.5120968 0.4758065 0.5120968), wk = 0.0029674 k( 203) = ( 0.5161290 0.4677419 0.5161290), wk = 0.0029674 k( 204) = ( 0.5201613 0.4596774 0.5201613), wk = 0.0029674 k( 205) = ( 0.5241936 0.4516129 0.5241936), wk = 0.0029674 k( 206) = ( 0.5282258 0.4435484 0.5282258), wk = 0.0029674 k( 207) = ( 0.5322581 0.4354839 0.5322581), wk = 0.0029674 k( 208) = ( 0.5362903 0.4274193 0.5362903), wk = 0.0029674 k( 209) = ( 0.5403226 0.4193548 0.5403226), wk = 0.0029674 k( 210) = ( 0.5443548 0.4112903 0.5443548), wk = 0.0029674 k( 211) = ( 0.5483871 0.4032258 0.5483871), wk = 0.0029674 k( 212) = ( 0.5524193 0.3951613 0.5524193), wk = 0.0029674 k( 213) = ( 0.5564516 0.3870968 0.5564516), wk = 0.0029674 k( 214) = ( 0.5604839 0.3790323 0.5604839), wk = 0.0029674 k( 215) = ( 0.5645161 0.3709677 0.5645161), wk = 0.0029674 k( 216) = ( 0.5685484 0.3629032 0.5685484), wk = 0.0029674 k( 217) = ( 0.5725807 0.3548387 0.5725807), wk = 0.0029674 k( 218) = ( 0.5766129 0.3467742 0.5766129), wk = 0.0029674 k( 219) = ( 0.5806452 0.3387097 0.5806452), wk = 0.0029674 k( 220) = ( 0.5846774 0.3306452 0.5846774), wk = 0.0029674 k( 221) = ( 0.5887097 0.3225807 0.5887097), wk = 0.0029674 k( 222) = ( 0.5927419 0.3145161 0.5927419), wk = 0.0029674 k( 223) = ( 0.5967742 0.3064516 0.5967742), wk = 0.0029674 k( 224) = ( 0.6008064 0.2983871 0.6008065), 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 0.2741936 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 0.6774194), wk = 0.0029674 k( 310) = ( 0.4072581 0.4072581 0.6854839), wk = 0.0029674 k( 311) = ( 0.4032258 0.4032258 0.6935484), wk = 0.0029674 k( 312) = ( 0.3991936 0.3991936 0.7016129), wk = 0.0029674 k( 313) = ( 0.3951613 0.3951613 0.7096774), wk = 0.0029674 k( 314) = ( 0.3911290 0.3911290 0.7177419), wk = 0.0029674 k( 315) = ( 0.3870968 0.3870968 0.7258064), wk = 0.0029674 k( 316) = ( 0.3830645 0.3830645 0.7338710), wk = 0.0029674 k( 317) = ( 0.3790323 0.3790323 0.7419355), wk = 0.0029674 k( 318) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029674 k( 319) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029674 k( 320) = ( 0.6180556 0.2361111 0.6180556), wk = 0.0029674 k( 321) = ( 0.6111111 0.2222222 0.6111111), wk = 0.0029674 k( 322) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0029674 k( 323) = ( 0.5972222 0.1944444 0.5972222), wk = 0.0029674 k( 324) = ( 0.5902778 0.1805556 0.5902778), wk = 0.0029674 k( 325) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0029674 k( 326) = ( 0.5763889 0.1527778 0.5763889), wk = 0.0029674 k( 327) = ( 0.5694444 0.1388889 0.5694444), wk = 0.0029674 k( 328) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0029674 k( 329) = ( 0.5555556 0.1111111 0.5555556), wk = 0.0029674 k( 330) = ( 0.5486111 0.0972222 0.5486111), wk = 0.0029674 k( 331) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0029674 k( 332) = ( 0.5347222 0.0694444 0.5347222), wk = 0.0029674 k( 333) = ( 0.5277778 0.0555556 0.5277778), wk = 0.0029674 k( 334) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0029674 k( 335) = ( 0.5138889 0.0277778 0.5138889), wk = 0.0029674 k( 336) = ( 0.5069444 0.0138889 0.5069444), wk = 0.0029674 k( 337) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029674 Dense grid: 155101 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 23409 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 124, 28) NL pseudopotentials 0.06 Mb ( 62, 68) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 3231) G-vector shells 0.01 Mb ( 819) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.21 Mb ( 124, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.06 Mb ( 68, 2, 28) The potential is recalculated from file : ./MnSb.save/charge-density.dat Starting wfc are 28 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 42.4 secs Computing kpt #: 2 total cpu time spent up to now is 42.9 secs Computing kpt #: 3 total cpu time spent up to now is 43.4 secs Computing kpt #: 4 total cpu time spent up to now is 43.8 secs Computing kpt #: 5 total cpu time spent up to now is 44.3 secs Computing kpt #: 6 total cpu time spent up to now is 44.7 secs Computing kpt #: 7 total cpu time spent up to now is 45.2 secs Computing kpt #: 8 total cpu time spent up to now is 45.6 secs Computing kpt #: 9 total cpu time spent up to now is 46.2 secs Computing kpt #: 10 total cpu time spent up to now is 47.0 secs Computing kpt #: 11 total cpu time spent up to now is 47.6 secs Computing kpt #: 12 total cpu time spent up to now is 48.1 secs Computing kpt #: 13 total cpu time spent up to now is 48.7 secs Computing kpt #: 14 total cpu time spent up to now is 49.3 secs Computing kpt #: 15 total cpu time spent up to now is 49.8 secs Computing kpt #: 16 total cpu time spent up to now is 50.4 secs Computing kpt #: 17 total cpu time spent up to now is 51.0 secs Computing kpt #: 18 total cpu time spent up to now is 51.7 secs Computing kpt #: 19 total cpu time spent up to now is 52.4 secs Computing kpt #: 20 total cpu time spent up to now is 53.2 secs Computing kpt #: 21 total cpu time spent up to now is 53.9 secs Computing kpt #: 22 total cpu time spent up to now is 54.5 secs Computing kpt #: 23 total cpu time spent up to now is 55.0 secs Computing kpt #: 24 total cpu time spent up to now is 55.5 secs Computing kpt #: 25 total cpu time spent up to now is 56.1 secs Computing kpt #: 26 total cpu time spent up to now is 56.6 secs Computing kpt #: 27 total cpu time spent up to now is 57.2 secs Computing kpt #: 28 total cpu time spent up to now is 57.8 secs Computing kpt #: 29 total cpu time spent up to now is 58.4 secs Computing kpt #: 30 total cpu time spent up to now is 59.0 secs Computing kpt #: 31 total cpu time spent up to now is 59.6 secs Computing kpt #: 32 total cpu time spent up to now is 60.0 secs Computing kpt #: 33 total cpu time spent up to now is 60.5 secs Computing kpt #: 34 total cpu time spent up to now is 61.0 secs Computing kpt #: 35 total cpu time spent up to now is 61.5 secs Computing kpt #: 36 total cpu time spent up to now is 62.1 secs Computing kpt #: 37 total cpu time spent up to now is 62.5 secs Computing kpt #: 38 total cpu time spent up to now is 63.0 secs Computing kpt #: 39 total cpu time spent up to now is 63.5 secs Computing kpt #: 40 total cpu time spent up to now is 64.0 secs Computing kpt #: 41 total cpu time spent up to now is 64.5 secs Computing kpt #: 42 total cpu time spent up to now is 65.1 secs Computing kpt #: 43 total cpu time spent up to now is 65.6 secs Computing kpt #: 44 total cpu time spent up to now is 66.0 secs Computing kpt #: 45 total cpu time spent up to now is 66.5 secs Computing kpt #: 46 total cpu time spent up to now is 66.9 secs Computing kpt #: 47 total cpu time spent up to now is 67.4 secs Computing kpt #: 48 total cpu time spent up to now is 67.8 secs Computing kpt #: 49 total cpu time spent up to now is 68.3 secs Computing kpt #: 50 total cpu time spent up to now is 68.8 secs Computing kpt #: 51 total cpu time spent up to now is 69.4 secs Computing kpt #: 52 total cpu time spent up to now is 70.0 secs Computing kpt #: 53 total cpu time spent up to now is 70.8 secs Computing kpt #: 54 total cpu time spent up to now is 71.5 secs Computing kpt #: 55 total cpu time spent up to now is 72.3 secs Computing kpt #: 56 total cpu time spent up to now is 72.9 secs Computing kpt #: 57 total cpu time spent up to now is 73.6 secs Computing kpt #: 58 total cpu time spent up to now is 74.1 secs Computing kpt #: 59 total cpu time spent up to now is 74.6 secs Computing kpt #: 60 total cpu time spent up to now is 75.1 secs Computing kpt #: 61 total cpu time spent up to now is 75.6 secs Computing kpt #: 62 total cpu time spent up to now is 76.1 secs Computing kpt #: 63 total cpu time spent up to now is 76.8 secs Computing kpt #: 64 total cpu time spent up to now is 77.5 secs Computing kpt #: 65 total cpu time spent up to now is 78.2 secs Computing kpt #: 66 total cpu time spent up to now is 79.1 secs Computing kpt #: 67 total cpu time spent up to now is 79.6 secs Computing kpt #: 68 total cpu time spent up to now is 80.3 secs Computing kpt #: 69 total cpu time spent up to now is 81.2 secs Computing kpt #: 70 total cpu time spent up to now is 81.8 secs Computing kpt #: 71 total cpu time spent up to now is 82.6 secs Computing kpt #: 72 total cpu time spent up to now is 83.2 secs Computing kpt #: 73 total cpu time spent up to now is 84.0 secs Computing kpt #: 74 total cpu time spent up to now is 84.6 secs Computing kpt #: 75 total cpu time spent up to now is 85.3 secs Computing kpt #: 76 total cpu time spent up to now is 85.9 secs Computing kpt #: 77 total cpu time spent up to now is 86.7 secs Computing kpt #: 78 total cpu time spent up to now is 87.1 secs Computing kpt #: 79 total cpu time spent up to now is 87.8 secs Computing kpt #: 80 total cpu time spent up to now is 88.5 secs Computing kpt #: 81 total cpu time spent up to now is 89.2 secs Computing kpt #: 82 total cpu time spent up to now is 89.7 secs Computing kpt #: 83 total cpu time spent up to now is 90.3 secs Computing kpt #: 84 total cpu time spent up to now is 90.9 secs Computing kpt #: 85 total cpu time spent up to now is 91.5 secs Computing kpt #: 86 total cpu time spent up to now is 92.0 secs Computing kpt #: 87 total cpu time spent up to now is 92.5 secs Computing kpt #: 88 total cpu time spent up to now is 93.1 secs Computing kpt #: 89 total cpu time spent up to now is 93.6 secs Computing kpt #: 90 total cpu time spent up to now is 94.2 secs Computing kpt #: 91 total cpu time spent up to now is 94.8 secs Computing kpt #: 92 total cpu time spent up to now is 95.2 secs Computing kpt #: 93 total cpu time spent up to now is 95.7 secs Computing kpt #: 94 total cpu time spent up to now is 96.1 secs Computing kpt #: 95 total cpu time spent up to now is 96.6 secs Computing kpt #: 96 total cpu time spent up to now is 97.1 secs Computing kpt #: 97 total cpu time spent up to now is 97.5 secs Computing kpt #: 98 total cpu time spent up to now is 98.0 secs Computing kpt #: 99 total cpu time spent up to now is 98.4 secs Computing kpt #: 100 total cpu time spent up to now is 98.8 secs Computing kpt #: 101 total cpu time spent up to now is 99.3 secs Computing kpt #: 102 total cpu time spent up to now is 99.7 secs Computing kpt #: 103 total cpu time spent up to now is 100.1 secs Computing kpt #: 104 total cpu time spent up to now is 100.5 secs Computing kpt #: 105 total cpu time spent up to now is 101.0 secs Computing kpt #: 106 total cpu time spent up to now is 101.5 secs Computing kpt #: 107 total cpu time spent up to now is 102.0 secs Computing kpt #: 108 total cpu time spent up to now is 102.5 secs Computing kpt #: 109 total cpu time spent up to now is 102.9 secs Computing kpt #: 110 total cpu time spent up to now is 103.4 secs Computing kpt #: 111 total cpu time spent up to now is 103.9 secs Computing kpt #: 112 total cpu time spent up to now is 104.4 secs Computing kpt #: 113 total cpu time spent up to now is 104.9 secs Computing kpt #: 114 total cpu time spent up to now is 105.4 secs Computing kpt #: 115 total cpu time spent up to now is 106.0 secs Computing kpt #: 116 total cpu time spent up to now is 106.6 secs Computing kpt #: 117 total cpu time spent up to now is 107.2 secs Computing kpt #: 118 total cpu time spent up to now is 107.8 secs Computing kpt #: 119 total cpu time spent up to now is 108.4 secs Computing kpt #: 120 total cpu time spent up to now is 109.0 secs Computing kpt #: 121 total cpu time spent up to now is 109.6 secs Computing kpt #: 122 total cpu time spent up to now is 110.2 secs Computing kpt #: 123 total cpu time spent up to now is 110.7 secs Computing kpt #: 124 total cpu time spent up to now is 111.2 secs Computing kpt #: 125 total cpu time spent up to now is 111.9 secs Computing kpt #: 126 total cpu time spent up to now is 112.5 secs Computing kpt #: 127 total cpu time spent up to now is 113.1 secs Computing kpt #: 128 total cpu time spent up to now is 114.0 secs Computing kpt #: 129 total cpu time spent up to now is 114.5 secs Computing kpt #: 130 total cpu time spent up to now is 115.1 secs Computing kpt #: 131 total cpu time spent up to now is 115.7 secs Computing kpt #: 132 total cpu time spent up to now is 116.3 secs Computing kpt #: 133 total cpu time spent up to now is 116.8 secs Computing kpt #: 134 total cpu time spent up to now is 117.2 secs Computing kpt #: 135 total cpu time spent up to now is 117.7 secs Computing kpt #: 136 total cpu time spent up to now is 118.2 secs Computing kpt #: 137 total cpu time spent up to now is 118.7 secs Computing kpt #: 138 total cpu time spent up to now is 119.3 secs Computing kpt #: 139 total cpu time spent up to now is 119.8 secs Computing kpt #: 140 total cpu time spent up to now is 120.4 secs Computing kpt #: 141 total cpu time spent up to now is 120.8 secs Computing kpt #: 142 total cpu time spent up to now is 121.4 secs Computing kpt #: 143 total cpu time spent up to now is 121.8 secs Computing kpt #: 144 total cpu time spent up to now is 122.2 secs Computing kpt #: 145 total cpu time spent up to now is 122.8 secs Computing kpt #: 146 total cpu time spent up to now is 123.2 secs Computing kpt #: 147 total cpu time spent up to now is 123.7 secs Computing kpt #: 148 total cpu time spent up to now is 124.4 secs Computing kpt #: 149 total cpu time spent up to now is 124.9 secs Computing kpt #: 150 total cpu time spent up to now is 125.3 secs Computing kpt #: 151 total cpu time spent up to now is 125.7 secs Computing kpt #: 152 total cpu time spent up to now is 126.3 secs Computing kpt #: 153 total cpu time spent up to now is 126.7 secs Computing kpt #: 154 total cpu time spent up to now is 127.2 secs Computing kpt #: 155 total cpu time spent up to now is 127.6 secs Computing kpt #: 156 total cpu time spent up to now is 128.0 secs Computing kpt #: 157 total cpu time spent up to now is 128.6 secs Computing kpt #: 158 total cpu time spent up to now is 129.0 secs Computing kpt #: 159 total cpu time spent up to now is 129.4 secs Computing kpt #: 160 total cpu time spent up to now is 130.0 secs Computing kpt #: 161 total cpu time spent up to now is 130.4 secs Computing kpt #: 162 total cpu time spent up to now is 131.0 secs Computing kpt #: 163 total cpu time spent up to now is 131.5 secs Computing kpt #: 164 total cpu time spent up to now is 132.0 secs Computing kpt #: 165 total cpu time spent up to now is 132.5 secs Computing kpt #: 166 total cpu time spent up to now is 132.9 secs Computing kpt #: 167 total cpu time spent up to now is 133.3 secs Computing kpt #: 168 total cpu time spent up to now is 133.7 secs Computing kpt #: 169 total cpu time spent up to now is 134.2 secs Computing kpt #: 170 total cpu time spent up to now is 134.6 secs Computing kpt #: 171 total cpu time spent up to now is 135.0 secs Computing kpt #: 172 total cpu time spent up to now is 135.4 secs Computing kpt #: 173 total cpu time spent up to now is 135.9 secs Computing kpt #: 174 total cpu time spent up to now is 136.3 secs Computing kpt #: 175 total cpu time spent up to now is 136.7 secs Computing kpt #: 176 total cpu time spent up to now is 137.2 secs Computing kpt #: 177 total cpu time spent up to now is 137.7 secs Computing kpt #: 178 total cpu time spent up to now is 138.2 secs Computing kpt #: 179 total cpu time spent up to now is 138.7 secs Computing kpt #: 180 total cpu time spent up to now is 139.1 secs Computing kpt #: 181 total cpu time spent up to now is 139.6 secs Computing kpt #: 182 total cpu time spent up to now is 140.1 secs Computing kpt #: 183 total cpu time spent up to now is 140.6 secs Computing kpt #: 184 total cpu time spent up to now is 141.0 secs Computing kpt #: 185 total cpu time spent up to now is 141.5 secs Computing kpt #: 186 total cpu time spent up to now is 141.9 secs Computing kpt #: 187 total cpu time spent up to now is 142.4 secs Computing kpt #: 188 total cpu time spent up to now is 142.8 secs Computing kpt #: 189 total cpu time spent up to now is 143.2 secs Computing kpt #: 190 total cpu time spent up to now is 143.6 secs Computing kpt #: 191 total cpu time spent up to now is 144.0 secs Computing kpt #: 192 total cpu time spent up to now is 144.4 secs Computing kpt #: 193 total cpu time spent up to now is 144.9 secs Computing kpt #: 194 total cpu time spent up to now is 145.3 secs Computing kpt #: 195 total cpu time spent up to now is 145.8 secs Computing kpt #: 196 total cpu time spent up to now is 146.2 secs Computing kpt #: 197 total cpu time spent up to now is 146.7 secs Computing kpt #: 198 total cpu time spent up to now is 147.1 secs Computing kpt #: 199 total cpu time spent up to now is 147.5 secs Computing kpt #: 200 total cpu time spent up to now is 147.9 secs Computing kpt #: 201 total cpu time spent up to now is 148.3 secs Computing kpt #: 202 total cpu time spent up to now is 148.8 secs Computing kpt #: 203 total cpu time spent up to now is 149.2 secs Computing kpt #: 204 total cpu time spent up to now is 149.7 secs Computing kpt #: 205 total cpu time spent up to now is 150.3 secs Computing kpt #: 206 total cpu time spent up to now is 150.7 secs Computing kpt #: 207 total cpu time spent up to now is 151.5 secs Computing kpt #: 208 total cpu time spent up to now is 152.0 secs Computing kpt #: 209 total cpu time spent up to now is 152.5 secs Computing kpt #: 210 total cpu time spent up to now is 153.0 secs Computing kpt #: 211 total cpu time spent up to now is 153.4 secs Computing kpt #: 212 total cpu time spent up to now is 154.0 secs Computing kpt #: 213 total cpu time spent up to now is 154.7 secs Computing kpt #: 214 total cpu time spent up to now is 155.5 secs Computing kpt #: 215 total cpu time spent up to now is 156.1 secs Computing kpt #: 216 total cpu time spent up to now is 156.7 secs Computing kpt #: 217 total cpu time spent up to now is 157.3 secs Computing kpt #: 218 total cpu time spent up to now is 157.7 secs Computing kpt #: 219 total cpu time spent up to now is 158.2 secs Computing kpt #: 220 total cpu time spent up to now is 158.9 secs Computing kpt #: 221 total cpu time spent up to now is 159.4 secs Computing kpt #: 222 total cpu time spent up to now is 159.8 secs Computing kpt #: 223 total cpu time spent up to now is 160.3 secs Computing kpt #: 224 total cpu time spent up to now is 160.9 secs Computing kpt #: 225 total cpu time spent up to now is 161.4 secs Computing kpt #: 226 total cpu time spent up to now is 161.9 secs Computing kpt #: 227 total cpu time spent up to now is 162.4 secs Computing kpt #: 228 total cpu time spent up to now is 162.8 secs Computing kpt #: 229 total cpu time spent up to now is 163.2 secs Computing kpt #: 230 total cpu time spent up to now is 163.7 secs Computing kpt #: 231 total cpu time spent up to now is 164.1 secs Computing kpt #: 232 total cpu time spent up to now is 164.5 secs Computing kpt #: 233 total cpu time spent up to now is 164.9 secs Computing kpt #: 234 total cpu time spent up to now is 165.4 secs Computing kpt #: 235 total cpu time spent up to now is 165.9 secs Computing kpt #: 236 total cpu time spent up to now is 166.5 secs Computing kpt #: 237 total cpu time spent up to now is 167.3 secs Computing kpt #: 238 total cpu time spent up to now is 167.8 secs Computing kpt #: 239 total cpu time spent up to now is 168.2 secs Computing kpt #: 240 total cpu time spent up to now is 168.7 secs Computing kpt #: 241 total cpu time spent up to now is 169.1 secs Computing kpt #: 242 total cpu time spent up to now is 169.6 secs Computing kpt #: 243 total cpu time spent up to now is 170.1 secs Computing kpt #: 244 total cpu time spent up to now is 170.6 secs Computing kpt #: 245 total cpu time spent up to now is 171.1 secs Computing kpt #: 246 total cpu time spent up to now is 171.6 secs Computing kpt #: 247 total cpu time spent up to now is 172.2 secs Computing kpt #: 248 total cpu time spent up to now is 172.7 secs Computing kpt #: 249 total cpu time spent up to now is 173.2 secs Computing kpt #: 250 total cpu time spent up to now is 173.7 secs Computing kpt #: 251 total cpu time spent up to now is 174.3 secs Computing kpt #: 252 total cpu time spent up to now is 174.8 secs Computing kpt #: 253 total cpu time spent up to now is 175.5 secs Computing kpt #: 254 total cpu time spent up to now is 176.0 secs Computing kpt #: 255 total cpu time spent up to now is 176.6 secs Computing kpt #: 256 total cpu time spent up to now is 177.2 secs Computing kpt #: 257 total cpu time spent up to now is 177.7 secs Computing kpt #: 258 total cpu time spent up to now is 178.3 secs Computing kpt #: 259 total cpu time spent up to now is 178.9 secs Computing kpt #: 260 total cpu time spent up to now is 179.5 secs Computing kpt #: 261 total cpu time spent up to now is 180.2 secs Computing kpt #: 262 total cpu time spent up to now is 180.8 secs Computing kpt #: 263 total cpu time spent up to now is 181.5 secs Computing kpt #: 264 total cpu time spent up to now is 182.1 secs Computing kpt #: 265 total cpu time spent up to now is 182.8 secs Computing kpt #: 266 total cpu time spent up to now is 183.5 secs Computing kpt #: 267 total cpu time spent up to now is 184.2 secs Computing kpt #: 268 total cpu time spent up to now is 184.7 secs Computing kpt #: 269 total cpu time spent up to now is 185.3 secs Computing kpt #: 270 total cpu time spent up to now is 185.9 secs Computing kpt #: 271 total cpu time spent up to now is 186.4 secs Computing kpt #: 272 total cpu time spent up to now is 187.1 secs Computing kpt #: 273 total cpu time spent up to now is 187.7 secs Computing kpt #: 274 total cpu time spent up to now is 188.2 secs Computing kpt #: 275 total cpu time spent up to now is 188.7 secs Computing kpt #: 276 total cpu time spent up to now is 189.3 secs Computing kpt #: 277 total cpu time spent up to now is 189.7 secs Computing kpt #: 278 total cpu time spent up to now is 190.2 secs Computing kpt #: 279 total cpu time spent up to now is 190.6 secs Computing kpt #: 280 total cpu time spent up to now is 191.1 secs Computing kpt #: 281 total cpu time spent up to now is 191.8 secs Computing kpt #: 282 total cpu time spent up to now is 192.3 secs Computing kpt #: 283 total cpu time spent up to now is 192.9 secs Computing kpt #: 284 total cpu time spent up to now is 193.4 secs Computing kpt #: 285 total cpu time spent up to now is 193.8 secs Computing kpt #: 286 total cpu time spent up to now is 194.2 secs Computing kpt #: 287 total cpu time spent up to now is 194.6 secs Computing kpt #: 288 total cpu time spent up to now is 195.0 secs Computing kpt #: 289 total cpu time spent up to now is 195.4 secs Computing kpt #: 290 total cpu time spent up to now is 195.9 secs Computing kpt #: 291 total cpu time spent up to now is 196.4 secs Computing kpt #: 292 total cpu time spent up to now is 196.9 secs Computing kpt #: 293 total cpu time spent up to now is 197.9 secs Computing kpt #: 294 total cpu time spent up to now is 198.7 secs Computing kpt #: 295 total cpu time spent up to now is 199.2 secs Computing kpt #: 296 total cpu time spent up to now is 199.7 secs Computing kpt #: 297 total cpu time spent up to now is 200.1 secs Computing kpt #: 298 total cpu time spent up to now is 200.6 secs Computing kpt #: 299 total cpu time spent up to now is 201.1 secs Computing kpt #: 300 total cpu time spent up to now is 201.6 secs Computing kpt #: 301 total cpu time spent up to now is 202.1 secs Computing kpt #: 302 total cpu time spent up to now is 202.6 secs Computing kpt #: 303 total cpu time spent up to now is 203.3 secs Computing kpt #: 304 total cpu time spent up to now is 203.9 secs Computing kpt #: 305 total cpu time spent up to now is 204.5 secs Computing kpt #: 306 total cpu time spent up to now is 204.9 secs Computing kpt #: 307 total cpu time spent up to now is 205.4 secs Computing kpt #: 308 total cpu time spent up to now is 205.8 secs Computing kpt #: 309 total cpu time spent up to now is 206.2 secs Computing kpt #: 310 total cpu time spent up to now is 206.7 secs Computing kpt #: 311 total cpu time spent up to now is 207.1 secs Computing kpt #: 312 total cpu time spent up to now is 207.5 secs Computing kpt #: 313 total cpu time spent up to now is 208.2 secs Computing kpt #: 314 total cpu time spent up to now is 208.7 secs Computing kpt #: 315 total cpu time spent up to now is 209.2 secs Computing kpt #: 316 total cpu time spent up to now is 209.7 secs Computing kpt #: 317 total cpu time spent up to now is 210.2 secs Computing kpt #: 318 total cpu time spent up to now is 210.7 secs Computing kpt #: 319 total cpu time spent up to now is 211.1 secs Computing kpt #: 320 total cpu time spent up to now is 211.6 secs Computing kpt #: 321 total cpu time spent up to now is 212.0 secs Computing kpt #: 322 total cpu time spent up to now is 212.5 secs Computing kpt #: 323 total cpu time spent up to now is 212.9 secs Computing kpt #: 324 total cpu time spent up to now is 213.4 secs Computing kpt #: 325 total cpu time spent up to now is 213.9 secs Computing kpt #: 326 total cpu time spent up to now is 214.5 secs Computing kpt #: 327 total cpu time spent up to now is 215.0 secs Computing kpt #: 328 total cpu time spent up to now is 215.5 secs Computing kpt #: 329 total cpu time spent up to now is 216.0 secs Computing kpt #: 330 total cpu time spent up to now is 216.6 secs Computing kpt #: 331 total cpu time spent up to now is 217.1 secs Computing kpt #: 332 total cpu time spent up to now is 217.6 secs Computing kpt #: 333 total cpu time spent up to now is 218.1 secs Computing kpt #: 334 total cpu time spent up to now is 218.6 secs Computing kpt #: 335 total cpu time spent up to now is 219.0 secs Computing kpt #: 336 total cpu time spent up to now is 219.5 secs Computing kpt #: 337 total cpu time spent up to now is 219.9 secs ethr = 5.00E-11, avg # of iterations = 19.9 total cpu time spent up to now is 220.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2891 PWs) bands (ev): -73.3581 -73.3581 -42.9869 -42.9869 -41.7263 -41.7263 -41.7263 -41.7263 -4.3381 -4.3381 3.4610 3.4610 3.7234 3.7234 3.7234 3.7234 5.0741 5.0741 5.0741 5.0741 8.2234 8.2234 8.7407 8.7407 8.7407 8.7407 9.0259 9.0259 k = 0.0098-0.0057 0.0080 ( 2891 PWs) bands (ev): -73.3581 -73.3581 -42.9869 -42.9869 -41.7263 -41.7263 -41.7263 -41.7263 -4.3372 -4.3372 3.4605 3.4605 3.7223 3.7223 3.7237 3.7237 5.0734 5.0734 5.0747 5.0747 8.2167 8.2167 8.7142 8.7142 8.7345 8.7345 9.0562 9.0562 k = 0.0196-0.0113 0.0160 ( 2891 PWs) bands (ev): -73.3581 -73.3581 -42.9869 -42.9869 -41.7263 -41.7263 -41.7263 -41.7263 -4.3342 -4.3342 3.4589 3.4589 3.7191 3.7191 3.7242 3.7242 5.0720 5.0720 5.0752 5.0752 8.1968 8.1968 8.6546 8.6546 8.7161 8.7161 9.1271 9.1271 k = 0.0294-0.0170 0.0240 ( 2895 PWs) bands (ev): -73.3581 -73.3581 -42.9869 -42.9869 -41.7263 -41.7263 -41.7263 -41.7263 -4.3293 -4.3293 3.4560 3.4560 3.7140 3.7140 3.7250 3.7250 5.0699 5.0699 5.0759 5.0759 8.1646 8.1646 8.5839 8.5839 8.6862 8.6862 9.2160 9.2160 k = 0.0392-0.0226 0.0320 ( 2907 PWs) bands (ev): -73.3581 -73.3581 -42.9869 -42.9869 -41.7263 -41.7263 -41.7263 -41.7263 -4.3225 -4.3225 3.4518 3.4518 3.7071 3.7071 3.7261 3.7261 5.0672 5.0672 5.0768 5.0768 8.1215 8.1215 8.5102 8.5102 8.6458 8.6458 9.3137 9.3137 k = 0.0490-0.0283 0.0400 ( 2914 PWs) bands (ev): -73.3581 -73.3581 -42.9869 -42.9869 -41.7263 -41.7263 -41.7263 -41.7263 -4.3138 -4.3138 3.4460 3.4460 3.6988 3.6988 3.7275 3.7275 5.0637 5.0637 5.0780 5.0780 8.0693 8.0693 8.4359 8.4359 8.5959 8.5959 9.4163 9.4163 k = 0.0588-0.0340 0.0480 ( 2914 PWs) bands (ev): -73.3581 -73.3581 -42.9869 -42.9869 -41.7264 -41.7264 -41.7263 -41.7263 -4.3031 -4.3031 3.4382 3.4382 3.6894 3.6894 3.7293 3.7293 5.0596 5.0596 5.0794 5.0794 8.0100 8.0100 8.3614 8.3614 8.5380 8.5380 9.5220 9.5220 k = 0.0686-0.0396 0.0560 ( 2914 PWs) bands (ev): -73.3581 -73.3581 -42.9869 -42.9869 -41.7264 -41.7264 -41.7263 -41.7263 -4.2905 -4.2905 3.4282 3.4282 3.6794 3.6794 3.7315 3.7315 5.0546 5.0546 5.0811 5.0811 7.9455 7.9455 8.2864 8.2864 8.4731 8.4731 9.6292 9.6292 k = 0.0784-0.0453 0.0640 ( 2906 PWs) bands (ev): -73.3581 -73.3581 -42.9869 -42.9869 -41.7264 -41.7264 -41.7263 -41.7263 -4.2761 -4.2761 3.4156 3.4156 3.6694 3.6694 3.7341 3.7341 5.0491 5.0491 5.0830 5.0830 7.8774 7.8774 8.2105 8.2105 8.4026 8.4026 9.7369 9.7369 k = 0.0882-0.0509 0.0720 ( 2906 PWs) bands (ev): -73.3581 -73.3581 -42.9870 -42.9870 -41.7264 -41.7264 -41.7264 -41.7264 -4.2598 -4.2598 3.3998 3.3998 3.6599 3.6599 3.7370 3.7370 5.0427 5.0427 5.0851 5.0851 7.8069 7.8069 8.1334 8.1334 8.3274 8.3274 9.8435 9.8435 k = 0.0980-0.0566 0.0800 ( 2910 PWs) bands (ev): -73.3581 -73.3581 -42.9870 -42.9870 -41.7264 -41.7264 -41.7264 -41.7264 -4.2417 -4.2417 3.3807 3.3807 3.6511 3.6511 3.7402 3.7402 5.0357 5.0357 5.0875 5.0875 7.7350 7.7350 8.0551 8.0551 8.2485 8.2485 9.9471 9.9471 k = 0.1078-0.0623 0.0881 ( 2918 PWs) bands (ev): -73.3581 -73.3581 -42.9870 -42.9870 -41.7264 -41.7264 -41.7264 -41.7264 -4.2218 -4.2218 3.3579 3.3579 3.6436 3.6436 3.7438 3.7438 5.0281 5.0281 5.0900 5.0900 7.6623 7.6623 7.9755 7.9755 8.1666 8.1666 10.0453 10.0453 k = 0.1176-0.0679 0.0961 ( 2910 PWs) bands (ev): -73.3581 -73.3581 -42.9870 -42.9870 -41.7265 -41.7265 -41.7264 -41.7264 -4.2001 -4.2001 3.3316 3.3316 3.6376 3.6376 3.7479 3.7479 5.0200 5.0200 5.0929 5.0929 7.5893 7.5893 7.8949 7.8949 8.0826 8.0826 10.1336 10.1336 k = 0.1275-0.0736 0.1041 ( 2918 PWs) bands (ev): -73.3581 -73.3581 -42.9870 -42.9870 -41.7265 -41.7265 -41.7264 -41.7264 -4.1767 -4.1767 3.3017 3.3017 3.6329 3.6329 3.7523 3.7523 5.0113 5.0113 5.0958 5.0958 7.5161 7.5161 7.8133 7.8133 7.9969 7.9969 10.2054 10.2054 k = 0.1373-0.0792 0.1121 ( 2918 PWs) bands (ev): -73.3581 -73.3581 -42.9870 -42.9870 -41.7265 -41.7265 -41.7264 -41.7264 -4.1516 -4.1516 3.2685 3.2685 3.6298 3.6298 3.7571 3.7571 5.0022 5.0022 5.0990 5.0990 7.4431 7.4431 7.7310 7.7310 7.9102 7.9102 10.2507 10.2507 k = 0.1471-0.0849 0.1201 ( 2918 PWs) bands (ev): -73.3581 -73.3581 -42.9871 -42.9871 -41.7266 -41.7266 -41.7264 -41.7264 -4.1250 -4.1250 3.2322 3.2322 3.6279 3.6279 3.7623 3.7623 4.9926 4.9926 5.1023 5.1023 7.3701 7.3701 7.6483 7.6483 7.8227 7.8227 10.2617 10.2617 k = 0.1569-0.0906 0.1281 ( 2918 PWs) bands (ev): -73.3581 -73.3581 -42.9871 -42.9871 -41.7266 -41.7266 -41.7265 -41.7265 -4.0967 -4.0967 3.1932 3.1932 3.6273 3.6273 3.7680 3.7680 4.9826 4.9826 5.1058 5.1058 7.2973 7.2973 7.5653 7.5653 7.7350 7.7350 10.2412 10.2412 k = 0.1667-0.0962 0.1361 ( 2910 PWs) bands (ev): -73.3581 -73.3581 -42.9871 -42.9871 -41.7266 -41.7266 -41.7265 -41.7265 -4.0669 -4.0669 3.1518 3.1518 3.6278 3.6278 3.7741 3.7741 4.9723 4.9723 5.1095 5.1095 7.2247 7.2247 7.4822 7.4822 7.6474 7.6474 10.2004 10.2004 k = 0.1765-0.1019 0.1441 ( 2910 PWs) bands (ev): -73.3581 -73.3581 -42.9871 -42.9871 -41.7267 -41.7267 -41.7265 -41.7265 -4.0357 -4.0357 3.1082 3.1082 3.6292 3.6292 3.7807 3.7807 4.9616 4.9616 5.1133 5.1133 7.1521 7.1521 7.3992 7.3992 7.5600 7.5600 10.1489 10.1489 k = 0.1863-0.1075 0.1521 ( 2898 PWs) bands (ev): -73.3581 -73.3581 -42.9871 -42.9871 -41.7267 -41.7267 -41.7265 -41.7265 -4.0031 -4.0031 3.0627 3.0627 3.6315 3.6315 3.7877 3.7877 4.9508 4.9508 5.1173 5.1173 7.0796 7.0796 7.3165 7.3165 7.4731 7.4731 10.0923 10.0923 k = 0.1961-0.1132 0.1601 ( 2898 PWs) bands (ev): -73.3581 -73.3581 -42.9872 -42.9872 -41.7267 -41.7267 -41.7265 -41.7265 -3.9692 -3.9692 3.0156 3.0156 3.6346 3.6346 3.7952 3.7952 4.9398 4.9398 5.1213 5.1213 7.0071 7.0071 7.2342 7.2342 7.3870 7.3870 10.0338 10.0338 k = 0.2059-0.1189 0.1681 ( 2898 PWs) bands (ev): -73.3581 -73.3581 -42.9872 -42.9872 -41.7268 -41.7268 -41.7265 -41.7265 -3.9340 -3.9340 2.9671 2.9671 3.6384 3.6384 3.8031 3.8031 4.9287 4.9287 5.1255 5.1255 6.9345 6.9345 7.1524 7.1524 7.3018 7.3018 9.9753 9.9753 k = 0.2157-0.1245 0.1761 ( 2898 PWs) bands (ev): -73.3580 -73.3580 -42.9872 -42.9872 -41.7268 -41.7268 -41.7266 -41.7266 -3.8977 -3.8977 2.9175 2.9175 3.6429 3.6429 3.8115 3.8115 4.9176 4.9176 5.1297 5.1297 6.8618 6.8618 7.0714 7.0714 7.2176 7.2176 9.9177 9.9177 k = 0.2255-0.1302 0.1841 ( 2902 PWs) bands (ev): -73.3581 -73.3581 -42.9872 -42.9872 -41.7268 -41.7268 -41.7266 -41.7266 -3.8604 -3.8604 2.8669 2.8669 3.6480 3.6480 3.8203 3.8203 4.9065 4.9065 5.1338 5.1338 6.7890 6.7890 6.9913 6.9913 7.1347 7.1347 9.8618 9.8618 k = 0.2353-0.1358 0.1921 ( 2902 PWs) bands (ev): -73.3580 -73.3580 -42.9873 -42.9873 -41.7269 -41.7269 -41.7266 -41.7266 -3.8221 -3.8221 2.8155 2.8155 3.6536 3.6536 3.8296 3.8296 4.8956 4.8956 5.1381 5.1381 6.7161 6.7161 6.9121 6.9121 7.0532 7.0532 9.8081 9.8081 k = 0.2451-0.1415 0.2001 ( 2906 PWs) bands (ev): -73.3581 -73.3581 -42.9873 -42.9873 -41.7269 -41.7269 -41.7266 -41.7266 -3.7829 -3.7829 2.7636 2.7636 3.6598 3.6598 3.8394 3.8394 4.8848 4.8848 5.1425 5.1425 6.6430 6.6430 6.8342 6.8342 6.9732 6.9732 9.7569 9.7569 k = 0.2549-0.1472 0.2081 ( 2906 PWs) bands (ev): -73.3580 -73.3580 -42.9873 -42.9873 -41.7270 -41.7270 -41.7266 -41.7266 -3.7430 -3.7430 2.7114 2.7114 3.6665 3.6665 3.8496 3.8496 4.8744 4.8744 5.1468 5.1468 6.5699 6.5699 6.7576 6.7576 6.8948 6.8948 9.7084 9.7084 k = 0.2647-0.1528 0.2161 ( 2906 PWs) bands (ev): -73.3580 -73.3580 -42.9873 -42.9873 -41.7270 -41.7270 -41.7267 -41.7267 -3.7026 -3.7026 2.6589 2.6589 3.6736 3.6736 3.8603 3.8603 4.8643 4.8643 5.1512 5.1512 6.4966 6.4967 6.6825 6.6825 6.8181 6.8181 9.6627 9.6627 k = 0.2745-0.1585 0.2241 ( 2906 PWs) bands (ev): -73.3580 -73.3580 -42.9874 -42.9874 -41.7270 -41.7270 -41.7267 -41.7267 -3.6616 -3.6616 2.6065 2.6065 3.6812 3.6812 3.8714 3.8714 4.8547 4.8547 5.1555 5.1555 6.4234 6.4234 6.6092 6.6092 6.7432 6.7432 9.6200 9.6200 k = 0.2843-0.1641 0.2321 ( 2914 PWs) bands (ev): -73.3580 -73.3580 -42.9874 -42.9874 -41.7271 -41.7271 -41.7267 -41.7267 -3.6203 -3.6203 2.5542 2.5542 3.6891 3.6891 3.8829 3.8829 4.8456 4.8456 5.1598 5.1598 6.3502 6.3502 6.5377 6.5377 6.6702 6.6702 9.5802 9.5802 k = 0.2941-0.1698 0.2401 ( 2922 PWs) bands (ev): -73.3581 -73.3581 -42.9874 -42.9874 -41.7271 -41.7271 -41.7267 -41.7267 -3.5789 -3.5789 2.5023 2.5023 3.6974 3.6974 3.8947 3.8947 4.8371 4.8371 5.1640 5.1640 6.2772 6.2772 6.4682 6.4682 6.5993 6.5993 9.5435 9.5435 k = 0.3039-0.1755 0.2482 ( 2918 PWs) bands (ev): -73.3580 -73.3580 -42.9874 -42.9874 -41.7272 -41.7272 -41.7267 -41.7267 -3.5374 -3.5374 2.4510 2.4510 3.7060 3.7060 3.9069 3.9069 4.8294 4.8294 5.1681 5.1681 6.2045 6.2045 6.4010 6.4010 6.5305 6.5305 9.5097 9.5097 k = 0.3137-0.1811 0.2562 ( 2918 PWs) bands (ev): -73.3580 -73.3580 -42.9875 -42.9875 -41.7272 -41.7272 -41.7268 -41.7268 -3.4960 -3.4960 2.4003 2.4003 3.7149 3.7149 3.9195 3.9195 4.8225 4.8225 5.1722 5.1722 6.1323 6.1323 6.3360 6.3360 6.4640 6.4640 9.4787 9.4787 k = 0.3235-0.1868 0.2642 ( 2918 PWs) bands (ev): -73.3580 -73.3580 -42.9875 -42.9875 -41.7272 -41.7272 -41.7268 -41.7268 -3.4549 -3.4549 2.3505 2.3505 3.7240 3.7240 3.9323 3.9323 4.8164 4.8164 5.1762 5.1762 6.0609 6.0609 6.2734 6.2734 6.3999 6.3999 9.4506 9.4506 k = 0.3333-0.1925 0.2722 ( 2918 PWs) bands (ev): -73.3580 -73.3580 -42.9875 -42.9875 -41.7273 -41.7273 -41.7268 -41.7268 -3.4144 -3.4144 2.3017 2.3017 3.7333 3.7333 3.9453 3.9453 4.8112 4.8112 5.1801 5.1801 5.9904 5.9904 6.2133 6.2133 6.3382 6.3382 9.4252 9.4252 k = 0.3431-0.1981 0.2802 ( 2918 PWs) bands (ev): -73.3580 -73.3580 -42.9875 -42.9875 -41.7273 -41.7273 -41.7268 -41.7268 -3.3745 -3.3745 2.2542 2.2542 3.7427 3.7427 3.9585 3.9585 4.8072 4.8072 5.1838 5.1838 5.9212 5.9212 6.1557 6.1557 6.2791 6.2791 9.4024 9.4024 k = 0.3529-0.2038 0.2882 ( 2918 PWs) bands (ev): -73.3580 -73.3580 -42.9876 -42.9876 -41.7273 -41.7273 -41.7268 -41.7268 -3.3355 -3.3355 2.2082 2.2082 3.7521 3.7521 3.9717 3.9717 4.8042 4.8042 5.1874 5.1874 5.8535 5.8535 6.1008 6.1008 6.2226 6.2226 9.3821 9.3821 k = 0.3627-0.2094 0.2962 ( 2934 PWs) bands (ev): -73.3581 -73.3581 -42.9876 -42.9876 -41.7274 -41.7274 -41.7268 -41.7268 -3.2977 -3.2977 2.1637 2.1637 3.7615 3.7615 3.9849 3.9849 4.8024 4.8024 5.1907 5.1907 5.7875 5.7875 6.0484 6.0484 6.1689 6.1689 9.3641 9.3641 k = 0.3725-0.2151 0.3042 ( 2930 PWs) bands (ev): -73.3580 -73.3580 -42.9876 -42.9876 -41.7274 -41.7274 -41.7269 -41.7269 -3.2611 -3.2611 2.1212 2.1212 3.7708 3.7708 3.9981 3.9981 4.8019 4.8019 5.1939 5.1939 5.7235 5.7235 5.9990 5.9990 6.1183 6.1183 9.3483 9.3483 k = 0.3824-0.2208 0.3122 ( 2926 PWs) bands (ev): -73.3580 -73.3580 -42.9876 -42.9876 -41.7274 -41.7274 -41.7269 -41.7269 -3.2261 -3.2261 2.0806 2.0806 3.7800 3.7800 4.0111 4.0111 4.8026 4.8026 5.1970 5.1970 5.6618 5.6618 5.9524 5.9524 6.0707 6.0707 9.3346 9.3346 k = 0.3922-0.2264 0.3202 ( 2926 PWs) bands (ev): -73.3580 -73.3580 -42.9876 -42.9876 -41.7275 -41.7275 -41.7269 -41.7269 -3.1928 -3.1928 2.0423 2.0423 3.7889 3.7889 4.0237 4.0237 4.8046 4.8046 5.1998 5.1998 5.6026 5.6026 5.9088 5.9088 6.0263 6.0263 9.3227 9.3227 k = 0.4020-0.2321 0.3282 ( 2926 PWs) bands (ev): -73.3580 -73.3580 -42.9876 -42.9876 -41.7275 -41.7275 -41.7269 -41.7269 -3.1614 -3.1614 2.0065 2.0065 3.7974 3.7974 4.0359 4.0359 4.8079 4.8079 5.2025 5.2025 5.5461 5.5461 5.8684 5.8684 5.9852 5.9852 9.3126 9.3126 k = 0.4118-0.2377 0.3362 ( 2938 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9877 -41.7275 -41.7275 -41.7269 -41.7269 -3.1323 -3.1323 1.9733 1.9733 3.8055 3.8055 4.0476 4.0476 4.8125 4.8125 5.2049 5.2049 5.4927 5.4927 5.8311 5.8311 5.9475 5.9475 9.3041 9.3041 k = 0.4216-0.2434 0.3442 ( 2946 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9877 -41.7275 -41.7275 -41.7269 -41.7269 -3.1055 -3.1055 1.9429 1.9429 3.8131 3.8131 4.0585 4.0585 4.8183 4.8183 5.2070 5.2070 5.4426 5.4426 5.7973 5.7973 5.9135 5.9135 9.2970 9.2970 k = 0.4314-0.2491 0.3522 ( 2938 PWs) bands (ev): -73.3580 -73.3580 -42.9877 -42.9877 -41.7275 -41.7275 -41.7269 -41.7269 -3.0814 -3.0814 1.9157 1.9157 3.8200 3.8200 4.0687 4.0687 4.8252 4.8252 5.2089 5.2089 5.3962 5.3962 5.7670 5.7670 5.8831 5.8831 9.2912 9.2912 k = 0.4412-0.2547 0.3602 ( 2946 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9877 -41.7276 -41.7276 -41.7269 -41.7269 -3.0600 -3.0600 1.8916 1.8916 3.8263 3.8263 4.0778 4.0778 4.8329 4.8329 5.2106 5.2106 5.3538 5.3538 5.7403 5.7403 5.8565 5.8565 9.2865 9.2865 k = 0.4510-0.2604 0.3682 ( 2938 PWs) bands (ev): -73.3580 -73.3580 -42.9877 -42.9877 -41.7276 -41.7276 -41.7269 -41.7269 -3.0416 -3.0416 1.8709 1.8709 3.8317 3.8317 4.0859 4.0859 4.8412 4.8412 5.2120 5.2120 5.3160 5.3160 5.7175 5.7175 5.8339 5.8339 9.2828 9.2828 k = 0.4608-0.2660 0.3762 ( 2942 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9877 -41.7276 -41.7276 -41.7269 -41.7269 -3.0263 -3.0263 1.8538 1.8538 3.8363 3.8363 4.0926 4.0926 4.8495 4.8495 5.2132 5.2132 5.2834 5.2834 5.6986 5.6986 5.8152 5.8152 9.2800 9.2800 k = 0.4706-0.2717 0.3842 ( 2942 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9877 -41.7276 -41.7276 -41.7270 -41.7270 -3.0143 -3.0143 1.8403 1.8403 3.8399 3.8399 4.0980 4.0980 4.8573 4.8573 5.2141 5.2141 5.2566 5.2566 5.6837 5.6837 5.8005 5.8005 9.2779 9.2779 k = 0.4804-0.2774 0.3922 ( 2946 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9877 -41.7276 -41.7276 -41.7270 -41.7270 -3.0056 -3.0056 1.8306 1.8306 3.8425 3.8425 4.1020 4.1020 4.8637 4.8637 5.2149 5.2149 5.2364 5.2364 5.6730 5.6730 5.7900 5.7900 9.2764 9.2764 k = 0.4902-0.2830 0.4002 ( 2954 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9877 -41.7276 -41.7276 -41.7270 -41.7270 -3.0004 -3.0004 1.8248 1.8248 3.8441 3.8441 4.1043 4.1043 4.8680 4.8680 5.2154 5.2154 5.2237 5.2237 5.6665 5.6665 5.7837 5.7837 9.2756 9.2756 k = 0.5000-0.2887 0.4082 ( 2954 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9877 -41.7276 -41.7276 -41.7270 -41.7270 -2.9986 -2.9986 1.8228 1.8228 3.8447 3.8447 4.1051 4.1051 4.8695 4.8695 5.2157 5.2157 5.2193 5.2193 5.6644 5.6644 5.7816 5.7816 9.2753 9.2753 k = 0.5000-0.2887 0.4082 ( 2954 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9877 -41.7276 -41.7276 -41.7270 -41.7270 -2.9986 -2.9986 1.8228 1.8228 3.8447 3.8447 4.1051 4.1051 4.8695 4.8695 5.2157 5.2157 5.2193 5.2193 5.6644 5.6644 5.7816 5.7816 9.2753 9.2753 k = 0.5000-0.2776 0.4161 ( 2954 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9877 -41.7276 -41.7276 -41.7270 -41.7270 -2.9989 -2.9983 1.8227 1.8254 3.8428 3.8430 4.1033 4.1034 4.8685 4.8700 5.2075 5.2178 5.2183 5.2223 5.6642 5.6669 5.7825 5.7826 9.2793 9.2812 k = 0.5000-0.2665 0.4240 ( 2950 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9877 -41.7276 -41.7276 -41.7270 -41.7270 -2.9991 -2.9979 1.8251 1.8305 3.8374 3.8378 4.0981 4.0982 4.8669 4.8701 5.1953 5.2179 5.2180 5.2231 5.6664 5.6707 5.7853 5.7860 9.2932 9.2969 k = 0.5000-0.2554 0.4318 ( 2942 PWs) bands (ev): -73.3581 -73.3581 -42.9878 -42.9877 -41.7276 -41.7276 -41.7270 -41.7270 -2.9992 -2.9975 1.8300 1.8381 3.8282 3.8289 4.0897 4.0901 4.8650 4.8696 5.1805 5.2166 5.2177 5.2214 5.6704 5.6742 5.7904 5.7926 9.3168 9.3223 k = 0.5000-0.2443 0.4397 ( 2932 PWs) bands (ev): -73.3580 -73.3580 -42.9878 -42.9877 -41.7277 -41.7275 -41.7270 -41.7270 -2.9992 -2.9970 1.8373 1.8481 3.8149 3.8157 4.0784 4.0797 4.8625 4.8687 5.1643 5.2112 5.2175 5.2205 5.6746 5.6758 5.7985 5.8031 9.3500 9.3572 k = 0.5000-0.2332 0.4475 ( 2932 PWs) bands (ev): -73.3580 -73.3580 -42.9878 -42.9877 -41.7277 -41.7275 -41.7270 -41.7270 -2.9992 -2.9964 1.8470 1.8607 3.7973 3.7980 4.0652 4.0675 4.8596 4.8673 5.1474 5.2024 5.2172 5.2203 5.6748 5.6775 5.8101 5.8173 9.3925 9.4014 k = 0.5000-0.2221 0.4554 ( 2936 PWs) bands (ev): -73.3580 -73.3580 -42.9878 -42.9876 -41.7277 -41.7275 -41.7270 -41.7270 -2.9991 -2.9958 1.8591 1.8758 3.7749 3.7753 4.0506 4.0543 4.8562 4.8654 5.1306 5.1917 5.2169 5.2204 5.6711 5.6781 5.8254 5.8347 9.4440 9.4545 k = 0.5000-0.2110 0.4632 ( 2936 PWs) bands (ev): -73.3580 -73.3580 -42.9878 -42.9876 -41.7277 -41.7275 -41.7270 -41.7270 -2.9989 -2.9952 1.8736 1.8934 3.7473 3.7476 4.0355 4.0408 4.8525 4.8632 5.1144 5.1801 5.2166 5.2206 5.6652 5.6764 5.8438 5.8543 9.5044 9.5164 k = 0.5000-0.1999 0.4711 ( 2942 PWs) bands (ev): -73.3581 -73.3581 -42.9878 -42.9876 -41.7277 -41.7275 -41.7270 -41.7270 -2.9987 -2.9945 1.8904 1.9134 3.7137 3.7153 4.0205 4.0275 4.8485 4.8606 5.0991 5.1682 5.2163 5.2208 5.6576 5.6725 5.8642 5.8751 9.5731 9.5866 k = 0.5000-0.1887 0.4789 ( 2942 PWs) bands (ev): -73.3581 -73.3581 -42.9878 -42.9876 -41.7277 -41.7275 -41.7270 -41.7270 -2.9985 -2.9938 1.9095 1.9359 3.6747 3.6784 4.0061 4.0147 4.8444 4.8578 5.0851 5.1565 5.2161 5.2211 5.6490 5.6670 5.8857 5.8963 9.6499 9.6648 k = 0.5000-0.1776 0.4868 ( 2938 PWs) bands (ev): -73.3580 -73.3580 -42.9878 -42.9876 -41.7277 -41.7274 -41.7270 -41.7270 -2.9982 -2.9930 1.9307 1.9608 3.6307 3.6371 3.9925 4.0026 4.8400 4.8548 5.0724 5.1453 5.2159 5.2214 5.6396 5.6604 5.9077 5.9174 9.7344 9.7506 k = 0.5000-0.1665 0.4946 ( 2934 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9876 -41.7277 -41.7274 -41.7270 -41.7270 -2.9979 -2.9922 1.9541 1.9882 3.5821 3.5921 3.9799 3.9912 4.8356 4.8516 5.0609 5.1348 5.2156 5.2217 5.6299 5.6530 5.9294 5.9380 9.8261 9.8436 k = 0.5000-0.1554 0.5025 ( 2932 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9876 -41.7277 -41.7274 -41.7270 -41.7270 -2.9975 -2.9915 1.9796 2.0180 3.5296 3.5438 3.9681 3.9805 4.8311 4.8484 5.0507 5.1250 5.2153 5.2219 5.6202 5.6453 5.9504 5.9577 9.9246 9.9433 k = 0.5000-0.1443 0.5103 ( 2934 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9876 -41.7277 -41.7274 -41.7270 -41.7270 -2.9972 -2.9907 2.0070 2.0501 3.4738 3.4930 3.9572 3.9705 4.8266 4.8450 5.0417 5.1161 5.2151 5.2222 5.6105 5.6373 5.9704 5.9763 10.0295 10.0493 k = 0.5000-0.1332 0.5182 ( 2934 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9876 -41.7277 -41.7274 -41.7270 -41.7270 -2.9968 -2.9899 2.0362 2.0845 3.4154 3.4402 3.9470 3.9612 4.8222 4.8417 5.0338 5.1081 5.2148 5.2224 5.6011 5.6294 5.9892 5.9937 10.1404 10.1613 k = 0.5000-0.1221 0.5260 ( 2938 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9876 -41.7278 -41.7274 -41.7270 -41.7270 -2.9964 -2.9892 2.0670 2.1213 3.3548 3.3861 3.9376 3.9525 4.8180 4.8385 5.0269 5.1009 5.2145 5.2226 5.5922 5.6217 6.0066 6.0098 10.2567 10.2786 k = 0.5000-0.1110 0.5339 ( 2942 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9876 -41.7278 -41.7273 -41.7270 -41.7270 -2.9960 -2.9885 2.0993 2.1603 3.2927 3.3313 3.9288 3.9444 4.8139 4.8353 5.0209 5.0944 5.2142 5.2229 5.5838 5.6143 6.0226 6.0245 10.3779 10.4009 k = 0.5000-0.0999 0.5417 ( 2942 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7273 -41.7270 -41.7270 -2.9957 -2.9878 2.1328 2.2016 3.2295 3.2764 3.9208 3.9369 4.8101 4.8324 5.0157 5.0888 5.2140 5.2231 5.5761 5.6074 6.0370 6.0377 10.5034 10.5274 k = 0.5000-0.0888 0.5496 ( 2942 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7273 -41.7270 -41.7270 -2.9953 -2.9872 2.1672 2.2450 3.1655 3.2222 3.9135 3.9301 4.8066 4.8295 5.0113 5.0839 5.2138 5.2233 5.5690 5.6011 6.0496 6.0499 10.6323 10.6574 k = 0.5000-0.0777 0.5574 ( 2942 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7273 -41.7270 -41.7270 -2.9950 -2.9866 2.2019 2.2905 3.1013 3.1692 3.9070 3.9240 4.8034 4.8270 5.0075 5.0797 5.2136 5.2235 5.5628 5.5954 6.0600 6.0612 10.7638 10.7900 k = 0.5000-0.0666 0.5653 ( 2946 PWs) bands (ev): -73.3581 -73.3581 -42.9879 -42.9875 -41.7278 -41.7273 -41.7271 -41.7270 -2.9947 -2.9861 2.2365 2.3380 3.0370 3.1185 3.9012 3.9185 4.8006 4.8247 5.0044 5.0761 5.2133 5.2235 5.5573 5.5904 6.0689 6.0710 10.8965 10.9238 k = 0.5000-0.0555 0.5731 ( 2938 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7273 -41.7271 -41.7270 -2.9944 -2.9857 2.2699 2.3875 2.9730 3.0710 3.8962 3.9139 4.7982 4.8228 5.0018 5.0732 5.2132 5.2238 5.5526 5.5862 6.0765 6.0792 11.0282 11.0569 k = 0.5000-0.0444 0.5810 ( 2946 PWs) bands (ev): -73.3581 -73.3581 -42.9879 -42.9875 -41.7278 -41.7273 -41.7271 -41.7270 -2.9942 -2.9853 2.3012 2.4388 2.9095 3.0280 3.8921 3.9100 4.7961 4.8211 4.9998 5.0708 5.2131 5.2239 5.5487 5.5825 6.0826 6.0859 11.1558 11.1860 k = 0.5000-0.0333 0.5888 ( 2958 PWs) bands (ev): -73.3581 -73.3581 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7270 -2.9941 -2.9850 2.3288 2.4919 2.8469 2.9913 3.8888 3.9069 4.7944 4.8197 4.9982 5.0690 5.2129 5.2239 5.5456 5.5797 6.0874 6.0910 11.2742 11.3061 k = 0.5000-0.0222 0.5967 ( 2948 PWs) bands (ev): -73.3581 -73.3581 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7270 -2.9939 -2.9848 2.3507 2.5463 2.7855 2.9626 3.8865 3.9047 4.7933 4.8188 4.9971 5.0677 5.2128 5.2240 5.5435 5.5777 6.0908 6.0948 11.3750 11.4088 k = 0.5000-0.0111 0.6045 ( 2936 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7270 -2.9938 -2.9847 2.3651 2.6013 2.7264 2.9443 3.8851 3.9034 4.7927 4.8183 4.9965 5.0670 5.2129 5.2241 5.5424 5.5766 6.0929 6.0970 11.4455 11.4808 k = 0.5000-0.0000 0.6124 ( 2936 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7270 -2.9938 -2.9846 2.3701 2.6422 2.6841 2.9379 3.8846 3.9030 4.7925 4.8181 4.9963 5.0667 5.2128 5.2241 5.5419 5.5762 6.0936 6.0977 11.4713 11.5073 k = 0.5000-0.0000 0.6124 ( 2936 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7270 -2.9938 -2.9846 2.3701 2.6422 2.6841 2.9379 3.8846 3.9030 4.7925 4.8181 4.9963 5.0667 5.2128 5.2241 5.5419 5.5762 6.0936 6.0977 11.4713 11.5073 k = 0.4931 0.0120 0.6124 ( 2936 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7270 -2.9942 -2.9850 2.3674 2.6164 2.7104 2.9412 3.8849 3.9033 4.7926 4.8187 4.9970 5.0675 5.2134 5.2247 5.5421 5.5769 6.0939 6.0985 11.4548 11.4905 k = 0.4861 0.0241 0.6124 ( 2953 PWs) bands (ev): -73.3581 -73.3581 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7270 -2.9953 -2.9861 2.3596 2.5788 2.7493 2.9503 3.8856 3.9042 4.7926 4.8202 4.9993 5.0698 5.2147 5.2264 5.5427 5.5788 6.0950 6.1008 11.4031 11.4379 k = 0.4792 0.0361 0.6124 ( 2947 PWs) bands (ev): -73.3581 -73.3581 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7270 -2.9969 -2.9878 2.3477 2.5415 2.7881 2.9640 3.8870 3.9058 4.7924 4.8224 5.0034 5.0741 5.2170 5.2296 5.5439 5.5822 6.0971 6.1044 11.3174 11.3510 k = 0.4722 0.0481 0.6124 ( 2945 PWs) bands (ev): -73.3581 -73.3581 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7270 -2.9990 -2.9900 2.3328 2.5059 2.8255 2.9809 3.8889 3.9079 4.7920 4.8248 5.0092 5.0799 5.2198 5.2343 5.5457 5.5870 6.1001 6.1091 11.2041 11.2366 k = 0.4653 0.0601 0.6124 ( 2949 PWs) bands (ev): -73.3581 -73.3581 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7270 -3.0015 -2.9926 2.3158 2.4723 2.8606 2.9998 3.8915 3.9105 4.7913 4.8270 5.0167 5.0871 5.2231 5.2405 5.5484 5.5931 6.1041 6.1150 11.0725 11.1038 k = 0.4583 0.0722 0.6124 ( 2949 PWs) bands (ev): -73.3581 -73.3581 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7270 -3.0042 -2.9954 2.2978 2.4408 2.8933 3.0194 3.8946 3.9135 4.7904 4.8289 5.0254 5.0952 5.2272 5.2482 5.5523 5.6007 6.1092 6.1220 10.9312 10.9611 k = 0.4514 0.0842 0.6124 ( 2941 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7270 -3.0071 -2.9984 2.2794 2.4115 2.9232 3.0388 3.8982 3.9169 4.7893 4.8305 5.0348 5.1034 5.2322 5.2573 5.5577 5.6096 6.1153 6.1300 10.7865 10.8153 k = 0.4444 0.0962 0.6124 ( 2937 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7270 -3.0101 -3.0015 2.2612 2.3846 2.9501 3.0575 3.9022 3.9204 4.7882 4.8317 5.0444 5.1113 5.2382 5.2674 5.5646 5.6197 6.1225 6.1390 10.6433 10.6708 k = 0.4375 0.1083 0.6124 ( 2943 PWs) bands (ev): -73.3581 -73.3581 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7270 -3.0130 -3.0045 2.2438 2.3600 2.9741 3.0748 3.9064 3.9241 4.7870 4.8324 5.0536 5.1182 5.2448 5.2780 5.5731 5.6307 6.1306 6.1489 10.5050 10.5311 k = 0.4306 0.1203 0.6124 ( 2945 PWs) bands (ev): -73.3581 -73.3581 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7270 -3.0158 -3.0075 2.2275 2.3379 2.9951 3.0905 3.9106 3.9277 4.7858 4.8329 5.0622 5.1240 5.2522 5.2885 5.5833 5.6424 6.1396 6.1595 10.3742 10.3990 k = 0.4236 0.1323 0.6124 ( 2944 PWs) bands (ev): -73.3581 -73.3581 -42.9879 -42.9875 -41.7278 -41.7273 -41.7271 -41.7270 -3.0185 -3.0102 2.2126 2.3183 3.0132 3.1045 3.9147 3.9311 4.7848 4.8332 5.0697 5.1286 5.2599 5.2984 5.5947 5.6545 6.1495 6.1706 10.2533 10.2766 k = 0.4167 0.1443 0.6124 ( 2940 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7273 -41.7271 -41.7269 -3.0209 -3.0128 2.1993 2.3013 3.0285 3.1165 3.9187 3.9343 4.7839 4.8334 5.0763 5.1321 5.2675 5.3072 5.6068 5.6664 6.1598 6.1818 10.1441 10.1657 k = 0.4097 0.1564 0.6124 ( 2938 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7273 -41.7271 -41.7269 -3.0230 -3.0150 2.1878 2.2868 3.0412 3.1266 3.9222 3.9371 4.7831 4.8334 5.0816 5.1346 5.2746 5.3146 5.6189 5.6775 6.1702 6.1928 10.0483 10.0683 k = 0.4028 0.1684 0.6124 ( 2935 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7273 -41.7271 -41.7269 -3.0248 -3.0169 2.1783 2.2749 3.0513 3.1348 3.9253 3.9395 4.7824 4.8335 5.0859 5.1364 5.2810 5.3206 5.6303 5.6875 6.1802 6.2029 9.9677 9.9858 k = 0.3958 0.1804 0.6124 ( 2931 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7273 -41.7271 -41.7269 -3.0263 -3.0184 2.1707 2.2656 3.0590 3.1410 3.9278 3.9414 4.7819 4.8335 5.0892 5.1376 5.2862 5.3250 5.6400 5.6958 6.1890 6.2115 9.9034 9.9199 k = 0.3889 0.1925 0.6124 ( 2931 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7273 -41.7271 -41.7269 -3.0274 -3.0195 2.1653 2.2590 3.0644 3.1455 3.9297 3.9428 4.7815 4.8335 5.0915 5.1383 5.2900 5.3280 5.6475 5.7020 6.1959 6.2182 9.8567 9.8717 k = 0.3819 0.2045 0.6124 ( 2934 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7273 -41.7271 -41.7269 -3.0280 -3.0202 2.1620 2.2550 3.0677 3.1481 3.9308 3.9436 4.7813 4.8335 5.0928 5.1387 5.2924 5.3298 5.6522 5.7058 6.2004 6.2223 9.8283 9.8423 k = 0.3750 0.2165 0.6124 ( 2932 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7273 -41.7271 -41.7269 -3.0282 -3.0204 2.1609 2.2537 3.0687 3.1490 3.9311 3.9439 4.7812 4.8335 5.0932 5.1388 5.2932 5.3303 5.6538 5.7071 6.2020 6.2238 9.8188 9.8324 k = 0.3750 0.2165 0.6124 ( 2932 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7273 -41.7271 -41.7269 -3.0282 -3.0204 2.1609 2.2537 3.0687 3.1490 3.9311 3.9439 4.7812 4.8335 5.0932 5.1388 5.2932 5.3303 5.6538 5.7071 6.2020 6.2238 9.8188 9.8324 k = 0.3681 0.2125 0.6010 ( 2938 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7269 -3.0356 -3.0277 2.1915 2.2984 3.0033 3.0993 3.9252 3.9382 4.7849 4.8381 5.0863 5.1316 5.3161 5.3530 5.6438 5.7000 6.2505 6.2723 9.8546 9.8675 k = 0.3611 0.2085 0.5897 ( 2938 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7269 -3.0442 -3.0362 2.2209 2.3446 2.9404 3.0548 3.9194 3.9327 4.7905 4.8445 5.0792 5.1243 5.3399 5.3771 5.6333 5.6926 6.3008 6.3225 9.8917 9.9039 k = 0.3542 0.2045 0.5784 ( 2928 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7269 -3.0541 -3.0460 2.2482 2.3919 2.8808 3.0168 3.9139 3.9274 4.7978 4.8526 5.0723 5.1171 5.3646 5.4025 5.6224 5.6852 6.3528 6.3744 9.9302 9.9417 k = 0.3472 0.2005 0.5670 ( 2928 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7269 -3.0655 -3.0573 2.2726 2.4400 2.8251 2.9864 3.9086 3.9223 4.8069 4.8624 5.0653 5.1099 5.3900 5.4291 5.6113 5.6778 6.4064 6.4277 9.9701 9.9809 k = 0.3403 0.1965 0.5557 ( 2940 PWs) bands (ev): -73.3581 -73.3581 -42.9879 -42.9875 -41.7278 -41.7271 -41.7271 -41.7269 -3.0783 -3.0702 2.2931 2.4879 2.7743 2.9647 3.9034 3.9173 4.8176 4.8739 5.0583 5.1027 5.4158 5.4568 5.5999 5.6709 6.4614 6.4825 10.0115 10.0215 k = 0.3333 0.1925 0.5443 ( 2950 PWs) bands (ev): -73.3581 -73.3581 -42.9879 -42.9875 -41.7278 -41.7271 -41.7271 -41.7269 -3.0927 -3.0847 2.3092 2.5338 2.7307 2.9524 3.8984 3.9125 4.8300 4.8872 5.0515 5.0957 5.4418 5.4853 5.5888 5.6647 6.5178 6.5387 10.0543 10.0636 k = 0.3264 0.1884 0.5330 ( 2946 PWs) bands (ev): -73.3581 -73.3581 -42.9879 -42.9875 -41.7278 -41.7271 -41.7271 -41.7269 -3.1087 -3.1008 2.3207 2.5712 2.7007 2.9498 3.8936 3.9078 4.8442 4.9022 5.0450 5.0890 5.4675 5.5143 5.5787 5.6601 6.5754 6.5961 10.0986 10.1071 k = 0.3194 0.1844 0.5217 ( 2946 PWs) bands (ev): -73.3581 -73.3581 -42.9878 -42.9875 -41.7277 -41.7271 -41.7271 -41.7269 -3.1264 -3.1186 2.3279 2.5831 2.7013 2.9566 3.8889 3.9032 4.8598 4.9187 5.0388 5.0826 5.4924 5.5403 5.5729 5.6578 6.6343 6.6547 10.1443 10.1520 k = 0.3125 0.1804 0.5103 ( 2942 PWs) bands (ev): -73.3581 -73.3581 -42.9878 -42.9875 -41.7277 -41.7271 -41.7270 -41.7268 -3.1458 -3.1382 2.3315 2.5671 2.7348 2.9720 3.8843 3.8987 4.8769 4.9365 5.0330 5.0765 5.5154 5.5475 5.5878 5.6592 6.6942 6.7144 10.1913 10.1981 k = 0.3056 0.1764 0.4990 ( 2942 PWs) bands (ev): -73.3581 -73.3581 -42.9878 -42.9874 -41.7277 -41.7271 -41.7270 -41.7268 -3.1669 -3.1594 2.3328 2.5431 2.7812 2.9946 3.8799 3.8942 4.8952 4.9551 5.0281 5.0710 5.5350 5.5412 5.6183 5.6658 6.7551 6.7750 10.2396 10.2455 k = 0.2986 0.1724 0.4876 ( 2942 PWs) bands (ev): -73.3581 -73.3581 -42.9878 -42.9874 -41.7277 -41.7271 -41.7270 -41.7268 -3.1896 -3.1824 2.3331 2.5199 2.8317 3.0230 3.8755 3.8898 4.9142 4.9734 5.0251 5.0662 5.5340 5.5503 5.6522 5.6792 6.8168 6.8365 10.2891 10.2939 k = 0.2917 0.1684 0.4763 ( 2950 PWs) bands (ev): -73.3581 -73.3581 -42.9878 -42.9874 -41.7277 -41.7271 -41.7270 -41.7268 -3.2141 -3.2072 2.3335 2.5001 2.8834 3.0558 3.8711 3.8855 4.9335 4.9877 5.0271 5.0623 5.5281 5.5616 5.6878 5.6995 6.8793 6.8987 10.3395 10.3431 k = 0.2847 0.1644 0.4649 ( 2942 PWs) bands (ev): -73.3581 -73.3581 -42.9878 -42.9874 -41.7277 -41.7271 -41.7269 -41.7268 -3.2401 -3.2335 2.3351 2.4844 2.9352 3.0919 3.8668 3.8811 4.9524 4.9936 5.0385 5.0601 5.5247 5.5706 5.7251 5.7259 6.9424 6.9616 10.3906 10.3930 k = 0.2778 0.1604 0.4536 ( 2938 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9874 -41.7276 -41.7271 -41.7269 -41.7268 -3.2678 -3.2615 2.3385 2.4733 2.9866 3.1300 3.8626 3.8768 4.9694 4.9929 5.0565 5.0603 5.5246 5.5794 5.7565 5.7637 7.0061 7.0250 10.4421 10.4431 k = 0.2708 0.1564 0.4423 ( 2942 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9874 -41.7276 -41.7271 -41.7269 -41.7268 -3.2969 -3.2910 2.3445 2.4667 3.0371 3.1693 3.8583 3.8724 4.9829 4.9899 5.0638 5.0761 5.5287 5.5901 5.7904 5.8039 7.0701 7.0888 10.4930 10.4937 k = 0.2639 0.1524 0.4309 ( 2946 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9874 -41.7276 -41.7271 -41.7269 -41.7267 -3.3275 -3.3219 2.3533 2.4648 3.0863 3.2091 3.8541 3.8680 4.9864 4.9918 5.0713 5.0947 5.5383 5.6042 5.8270 5.8457 7.1343 7.1528 10.5422 10.5449 k = 0.2569 0.1483 0.4196 ( 2942 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9874 -41.7275 -41.7271 -41.7268 -41.7267 -3.3594 -3.3541 2.3653 2.4675 3.1340 3.2486 3.8498 3.8636 4.9830 4.9965 5.0821 5.1111 5.5543 5.6229 5.8658 5.8892 7.1987 7.2169 10.5901 10.5949 k = 0.2500 0.1443 0.4082 ( 2952 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9874 -41.7275 -41.7271 -41.7268 -41.7267 -3.3925 -3.3875 2.3805 2.4746 3.1798 3.2875 3.8455 3.8591 4.9797 4.9980 5.0938 5.1241 5.5776 5.6474 5.9068 5.9345 7.2631 7.2811 10.6357 10.6432 k = 0.2431 0.1403 0.3969 ( 2936 PWs) bands (ev): -73.3581 -73.3581 -42.9876 -42.9874 -41.7275 -41.7271 -41.7268 -41.7267 -3.4267 -3.4221 2.3992 2.4860 3.2236 3.3251 3.8412 3.8546 4.9769 4.9981 5.1050 5.1335 5.6086 5.6784 5.9499 5.9820 7.3274 7.3451 10.6780 10.6886 k = 0.2361 0.1363 0.3856 ( 2936 PWs) bands (ev): -73.3581 -73.3581 -42.9876 -42.9873 -41.7274 -41.7271 -41.7268 -41.7267 -3.4619 -3.4576 2.4212 2.5015 3.2651 3.3612 3.8369 3.8500 4.9744 4.9973 5.1144 5.1392 5.6472 5.7162 5.9952 6.0315 7.3913 7.4087 10.7159 10.7301 k = 0.2292 0.1323 0.3742 ( 2936 PWs) bands (ev): -73.3581 -73.3581 -42.9876 -42.9873 -41.7274 -41.7270 -41.7267 -41.7267 -3.4978 -3.4939 2.4464 2.5210 3.3042 3.3955 3.8325 3.8454 4.9724 4.9963 5.1214 5.1416 5.6928 5.7609 6.0428 6.0836 7.4547 7.4719 10.7478 10.7662 k = 0.2222 0.1283 0.3629 ( 2932 PWs) bands (ev): -73.3581 -73.3581 -42.9876 -42.9873 -41.7274 -41.7270 -41.7267 -41.7266 -3.5345 -3.5308 2.4748 2.5441 3.3408 3.4277 3.8281 3.8407 4.9710 4.9953 5.1261 5.1414 5.7450 5.8122 6.0929 6.1382 7.5176 7.5345 10.7724 10.7954 k = 0.2153 0.1243 0.3515 ( 2930 PWs) bands (ev): -73.3581 -73.3581 -42.9875 -42.9873 -41.7273 -41.7270 -41.7267 -41.7266 -3.5716 -3.5683 2.5061 2.5708 3.3747 3.4575 3.8237 3.8360 4.9700 4.9945 5.1287 5.1391 5.8027 5.8695 6.1459 6.1958 7.5797 7.5964 10.7882 10.8161 k = 0.2083 0.1203 0.3402 ( 2938 PWs) bands (ev): -73.3581 -73.3581 -42.9875 -42.9873 -41.7273 -41.7270 -41.7267 -41.7266 -3.6092 -3.6062 2.5403 2.6007 3.4058 3.4850 3.8191 3.8312 4.9696 4.9940 5.1294 5.1353 5.8653 5.9322 6.2019 6.2566 7.6408 7.6572 10.7941 10.8270 k = 0.2014 0.1163 0.3289 ( 2930 PWs) bands (ev): -73.3581 -73.3581 -42.9875 -42.9873 -41.7272 -41.7270 -41.7266 -41.7266 -3.6470 -3.6443 2.5770 2.6335 3.4343 3.5099 3.8147 3.8265 4.9697 4.9939 5.1288 5.1306 5.9320 5.9994 6.2615 6.3208 7.7009 7.7171 10.7896 10.8270 k = 0.1944 0.1123 0.3175 ( 2926 PWs) bands (ev): -73.3581 -73.3581 -42.9874 -42.9873 -41.7272 -41.7269 -41.7266 -41.7266 -3.6849 -3.6824 2.6161 2.6689 3.4601 3.5323 3.8102 3.8218 4.9704 4.9942 5.1251 5.1269 6.0022 6.0703 6.3251 6.3888 7.7598 7.7757 10.7748 10.8158 k = 0.1875 0.1083 0.3062 ( 2924 PWs) bands (ev): -73.3581 -73.3581 -42.9874 -42.9872 -41.7271 -41.7269 -41.7266 -41.7266 -3.7227 -3.7205 2.6573 2.7068 3.4832 3.5521 3.8057 3.8171 4.9717 4.9950 5.1195 5.1243 6.0751 6.1438 6.3932 6.4607 7.8174 7.8329 10.7505 10.7939 k = 0.1806 0.1042 0.2948 ( 2924 PWs) bands (ev): -73.3581 -73.3581 -42.9874 -42.9872 -41.7271 -41.7269 -41.7266 -41.7265 -3.7604 -3.7584 2.7003 2.7466 3.5037 3.5695 3.8013 3.8125 4.9735 4.9963 5.1137 5.1211 6.1504 6.2193 6.4663 6.5367 7.8734 7.8887 10.7177 10.7622 k = 0.1736 0.1002 0.2835 ( 2926 PWs) bands (ev): -73.3581 -73.3581 -42.9873 -42.9872 -41.7271 -41.7269 -41.7266 -41.7265 -3.7977 -3.7959 2.7447 2.7883 3.5218 3.5843 3.7968 3.8080 4.9757 4.9979 5.1081 5.1176 6.2275 6.2959 6.5447 6.6169 7.9278 7.9428 10.6778 10.7220 k = 0.1667 0.0962 0.2722 ( 2918 PWs) bands (ev): -73.3581 -73.3581 -42.9873 -42.9872 -41.7270 -41.7268 -41.7265 -41.7265 -3.8345 -3.8330 2.7905 2.8313 3.5377 3.5970 3.7925 3.8036 4.9785 5.0000 5.1028 5.1140 6.3063 6.3733 6.6286 6.7013 7.9805 7.9951 10.6321 10.6749 k = 0.1597 0.0922 0.2608 ( 2920 PWs) bands (ev): -73.3581 -73.3581 -42.9873 -42.9872 -41.7270 -41.7268 -41.7265 -41.7265 -3.8708 -3.8694 2.8371 2.8754 3.5513 3.6074 3.7882 3.7993 4.9818 5.0025 5.0977 5.1103 6.3865 6.4512 6.7175 6.7897 8.0313 8.0456 10.5818 10.6223 k = 0.1528 0.0882 0.2495 ( 2916 PWs) bands (ev): -73.3581 -73.3581 -42.9873 -42.9872 -41.7269 -41.7268 -41.7265 -41.7265 -3.9064 -3.9052 2.8843 2.9203 3.5630 3.6158 3.7839 3.7951 4.9854 5.0055 5.0932 5.1067 6.4681 6.5297 6.8113 6.8817 8.0802 8.0942 10.5279 10.5655 k = 0.1458 0.0842 0.2381 ( 2924 PWs) bands (ev): -73.3581 -73.3581 -42.9872 -42.9871 -41.7269 -41.7267 -41.7265 -41.7265 -3.9411 -3.9401 2.9318 2.9655 3.5730 3.6225 3.7797 3.7910 4.9894 5.0087 5.0890 5.1033 6.5511 6.6090 6.9091 6.9770 8.1271 8.1407 10.4712 10.5054 k = 0.1389 0.0802 0.2268 ( 2912 PWs) bands (ev): -73.3581 -73.3581 -42.9872 -42.9871 -41.7268 -41.7267 -41.7265 -41.7265 -3.9749 -3.9740 2.9792 3.0108 3.5814 3.6277 3.7756 3.7870 4.9939 5.0123 5.0853 5.1001 6.6357 6.6896 7.0102 7.0751 8.1721 8.1853 10.4124 10.4429 k = 0.1319 0.0762 0.2155 ( 2912 PWs) bands (ev): -73.3581 -73.3581 -42.9872 -42.9871 -41.7268 -41.7267 -41.7265 -41.7264 -4.0076 -4.0069 3.0262 3.0557 3.5886 3.6316 3.7715 3.7829 4.9986 5.0161 5.0821 5.0971 6.7219 6.7717 7.1139 7.1753 8.2149 8.2278 10.3520 10.3788 k = 0.1250 0.0722 0.2041 ( 2912 PWs) bands (ev): -73.3581 -73.3581 -42.9871 -42.9871 -41.7267 -41.7267 -41.7264 -41.7264 -4.0393 -4.0386 3.0724 3.0998 3.5948 3.6346 3.7675 3.7789 5.0035 5.0202 5.0794 5.0944 6.8098 6.8555 7.2194 7.2771 8.2558 8.2682 10.2903 10.3133 k = 0.1181 0.0682 0.1928 ( 2912 PWs) bands (ev): -73.3581 -73.3581 -42.9871 -42.9871 -41.7267 -41.7266 -41.7264 -41.7264 -4.0697 -4.0691 3.1174 3.1429 3.6003 3.6369 3.7636 3.7749 5.0086 5.0245 5.0771 5.0920 6.8996 6.9412 7.3259 7.3798 8.2946 8.3066 10.2276 10.2470 k = 0.1111 0.0642 0.1814 ( 2906 PWs) bands (ev): -73.3581 -73.3581 -42.9871 -42.9871 -41.7267 -41.7266 -41.7264 -41.7264 -4.0988 -4.0983 3.1610 3.1844 3.6054 3.6388 3.7597 3.7709 5.0139 5.0289 5.0752 5.0898 6.9914 7.0290 7.4326 7.4826 8.3315 8.3431 10.1640 10.1800 k = 0.1042 0.0601 0.1701 ( 2898 PWs) bands (ev): -73.3581 -73.3581 -42.9871 -42.9870 -41.7266 -41.7266 -41.7264 -41.7264 -4.1265 -4.1261 3.2026 3.2240 3.6104 3.6406 3.7559 3.7669 5.0193 5.0334 5.0737 5.0879 7.0852 7.1190 7.5387 7.5849 8.3666 8.3777 10.0996 10.1125 k = 0.0972 0.0561 0.1588 ( 2900 PWs) bands (ev): -73.3581 -73.3581 -42.9871 -42.9870 -41.7266 -41.7265 -41.7264 -41.7264 -4.1527 -4.1524 3.2419 3.2612 3.6156 3.6426 3.7521 3.7628 5.0246 5.0378 5.0725 5.0862 7.1808 7.2110 7.6435 7.6858 8.4000 8.4107 10.0344 10.0444 k = 0.0903 0.0521 0.1474 ( 2896 PWs) bands (ev): -73.3581 -73.3581 -42.9870 -42.9870 -41.7265 -41.7265 -41.7264 -41.7264 -4.1774 -4.1772 3.2785 3.2957 3.6213 3.6452 3.7485 3.7587 5.0300 5.0422 5.0716 5.0847 7.2781 7.3049 7.7462 7.7846 8.4319 8.4422 9.9682 9.9757 k = 0.0833 0.0481 0.1361 ( 2888 PWs) bands (ev): -73.3581 -73.3581 -42.9870 -42.9870 -41.7265 -41.7265 -41.7264 -41.7264 -4.2006 -4.2004 3.3120 3.3269 3.6278 3.6485 3.7450 3.7547 5.0353 5.0466 5.0711 5.0834 7.3770 7.4005 7.8459 7.8804 8.4626 8.4725 9.9009 9.9062 k = 0.0764 0.0441 0.1247 ( 2892 PWs) bands (ev): -73.3581 -73.3581 -42.9870 -42.9870 -41.7265 -41.7265 -41.7264 -41.7264 -4.2220 -4.2219 3.3420 3.3545 3.6354 3.6529 3.7416 3.7508 5.0403 5.0508 5.0707 5.0822 7.4769 7.4973 7.9419 7.9724 8.4923 8.5018 9.8322 9.8357 k = 0.0694 0.0401 0.1134 ( 2900 PWs) bands (ev): -73.3581 -73.3581 -42.9870 -42.9870 -41.7264 -41.7264 -41.7264 -41.7263 -4.2418 -4.2417 3.3683 3.3784 3.6440 3.6585 3.7384 3.7469 5.0451 5.0547 5.0705 5.0811 7.5773 7.5948 8.0334 8.0599 8.5213 8.5304 9.7617 9.7639 k = 0.0625 0.0361 0.1021 ( 2902 PWs) bands (ev): -73.3581 -73.3581 -42.9870 -42.9870 -41.7264 -41.7264 -41.7263 -41.7263 -4.2598 -4.2598 3.3907 3.3985 3.6538 3.6653 3.7354 3.7432 5.0498 5.0583 5.0705 5.0802 7.6773 7.6920 8.1199 8.1424 8.5500 8.5588 9.6892 9.6904 k = 0.0556 0.0321 0.0907 ( 2902 PWs) bands (ev): -73.3581 -73.3581 -42.9870 -42.9869 -41.7264 -41.7264 -41.7263 -41.7263 -4.2761 -4.2760 3.4092 3.4150 3.6643 3.6732 3.7327 3.7397 5.0541 5.0618 5.0707 5.0794 7.7758 7.7878 8.2013 8.2198 8.5786 8.5870 9.6144 9.6148 k = 0.0486 0.0281 0.0794 ( 2906 PWs) bands (ev): -73.3581 -73.3581 -42.9869 -42.9869 -41.7264 -41.7264 -41.7263 -41.7263 -4.2905 -4.2904 3.4241 3.4281 3.6753 3.6818 3.7302 3.7365 5.0581 5.0648 5.0710 5.0787 7.8708 7.8802 8.2779 8.2925 8.6072 8.6150 9.5370 9.5370 k = 0.0417 0.0241 0.0680 ( 2912 PWs) bands (ev): -73.3581 -73.3581 -42.9869 -42.9869 -41.7264 -41.7264 -41.7263 -41.7263 -4.3030 -4.3030 3.4358 3.4383 3.6862 3.6908 3.7281 3.7335 5.0616 5.0674 5.0713 5.0780 7.9599 7.9667 8.3511 8.3620 8.6354 8.6426 9.4566 9.4569 k = 0.0347 0.0200 0.0567 ( 2916 PWs) bands (ev): -73.3581 -73.3581 -42.9869 -42.9869 -41.7263 -41.7263 -41.7263 -41.7263 -4.3137 -4.3137 3.4446 3.4461 3.6964 3.6995 3.7263 3.7309 5.0648 5.0696 5.0717 5.0773 8.0399 8.0443 8.4232 8.4306 8.6626 8.6689 9.3740 9.3743 k = 0.0278 0.0160 0.0454 ( 2912 PWs) bands (ev): -73.3581 -73.3581 -42.9869 -42.9869 -41.7263 -41.7263 -41.7263 -41.7263 -4.3225 -4.3225 3.4511 3.4519 3.7055 3.7075 3.7249 3.7286 5.0676 5.0715 5.0722 5.0767 8.1072 8.1097 8.4964 8.5010 8.6876 8.6929 9.2896 9.2898 k = 0.0208 0.0120 0.0340 ( 2902 PWs) bands (ev): -73.3581 -73.3581 -42.9869 -42.9869 -41.7263 -41.7263 -41.7263 -41.7263 -4.3293 -4.3293 3.4558 3.4561 3.7130 3.7142 3.7239 3.7267 5.0700 5.0728 5.0729 5.0761 8.1594 8.1605 8.5719 8.5744 8.7091 8.7132 9.2049 9.2051 k = 0.0139 0.0080 0.0227 ( 2891 PWs) bands (ev): -73.3581 -73.3581 -42.9869 -42.9869 -41.7263 -41.7263 -41.7263 -41.7263 -4.3342 -4.3342 3.4588 3.4589 3.7186 3.7193 3.7234 3.7252 5.0718 5.0733 5.0738 5.0755 8.1956 8.1960 8.6469 8.6481 8.7258 8.7286 9.1238 9.1238 k = 0.0069 0.0040 0.0113 ( 2891 PWs) bands (ev): -73.3581 -73.3581 -42.9869 -42.9869 -41.7263 -41.7263 -41.7263 -41.7263 -4.3371 -4.3371 3.4605 3.4605 3.7221 3.7224 3.7232 3.7241 5.0732 5.0738 5.0742 5.0749 8.2166 8.2167 8.7116 8.7120 8.7365 8.7380 9.0559 9.0559 k = 0.0000 0.0000 0.0000 ( 2891 PWs) bands (ev): -73.3581 -73.3581 -42.9869 -42.9869 -41.7263 -41.7263 -41.7263 -41.7263 -4.3381 -4.3381 3.4610 3.4610 3.7234 3.7234 3.7234 3.7234 5.0741 5.0741 5.0741 5.0741 8.2234 8.2234 8.7407 8.7407 8.7407 8.7407 9.0259 9.0259 k = 0.0000 0.0000 0.0000 ( 2891 PWs) bands (ev): -73.3581 -73.3581 -42.9869 -42.9869 -41.7263 -41.7263 -41.7263 -41.7263 -4.3381 -4.3381 3.4610 3.4610 3.7234 3.7234 3.7234 3.7234 5.0741 5.0741 5.0741 5.0741 8.2234 8.2234 8.7407 8.7407 8.7407 8.7407 9.0259 9.0259 k = 0.0114 0.0066 0.0046 ( 2891 PWs) bands (ev): -73.3581 -73.3581 -42.9869 -42.9869 -41.7263 -41.7263 -41.7263 -41.7263 -4.3371 -4.3371 3.4605 3.4605 3.7223 3.7223 3.7231 3.7241 5.0732 5.0740 5.0740 5.0749 8.2166 8.2166 8.7110 8.7110 8.7373 8.7388 9.0559 9.0559 k = 0.0227 0.0131 0.0093 ( 2891 PWs) bands (ev): -73.3581 -73.3581 -42.9869 -42.9869 -41.7263 -41.7263 -41.7263 -41.7263 -4.3342 -4.3342 3.4588 3.4588 3.7189 3.7189 3.7233 3.7253 5.0720 5.0735 5.0735 5.0754 8.1953 8.1953 8.6457 8.6457 8.7286 8.7317 9.1229 9.1229 k = 0.0341 0.0197 0.0139 ( 2900 PWs) bands (ev): -73.3581 -73.3581 -42.9869 -42.9869 -41.7263 -41.7263 -41.7263 -41.7263 -4.3293 -4.3293 3.4559 3.4559 3.7134 3.7134 3.7240 3.7270 5.0706 5.0728 5.0728 5.0757 8.1578 8.1578 8.5719 8.5719 8.7149 8.7195 9.2015 9.2015 k = 0.0455 0.0262 0.0186 ( 2906 PWs) bands (ev): -73.3581 -73.3581 -42.9869 -42.9869 -41.7263 -41.7263 -41.7263 -41.7263 -4.3224 -4.3224 3.4514 3.4514 3.7062 3.7062 3.7251 3.7291 5.0690 5.0716 5.0716 5.0758 8.1023 8.1023 8.5020 8.5020 8.6964 8.7024 9.2814 9.2814 k = 0.0568 0.0328 0.0232 ( 2918 PWs) bands (ev): -73.3581 -73.3581 -42.9869 -42.9869 -41.7263 -41.7263 -41.7263 -41.7263 -4.3136 -4.3136 3.4451 3.4451 3.6975 3.6975 3.7266 3.7316 5.0672 5.0703 5.0703 5.0757 8.0285 8.0285 8.4406 8.4406 8.6734 8.6808 9.3584 9.3584 k = 0.0682 0.0394 0.0278 ( 2912 PWs) bands (ev): -73.3581 -73.3581 -42.9869 -42.9869 -41.7264 -41.7264 -41.7263 -41.7263 -4.3029 -4.3029 3.4364 3.4364 3.6880 3.6880 3.7286 3.7345 5.0653 5.0687 5.0687 5.0755 7.9389 7.9389 8.3876 8.3876 8.6464 8.6550 9.4302 9.4302 k = 0.0795 0.0459 0.0325 ( 2912 PWs) bands (ev): -73.3581 -73.3581 -42.9869 -42.9869 -41.7264 -41.7264 -41.7263 -41.7263 -4.2903 -4.2903 3.4249 3.4249 3.6781 3.6781 3.7310 3.7379 5.0634 5.0670 5.0670 5.0752 7.8376 7.8376 8.3405 8.3405 8.6156 8.6254 9.4956 9.4956 k = 0.0909 0.0525 0.0371 ( 2912 PWs) bands (ev): -73.3581 -73.3581 -42.9870 -42.9870 -41.7264 -41.7264 -41.7263 -41.7263 -4.2758 -4.2758 3.4099 3.4099 3.6685 3.6685 3.7337 3.7415 5.0613 5.0651 5.0651 5.0748 7.7283 7.7283 8.2968 8.2968 8.5815 8.5924 9.5538 9.5538 k = 0.1023 0.0590 0.0418 ( 2897 PWs) bands (ev): -73.3581 -73.3581 -42.9870 -42.9870 -41.7264 -41.7264 -41.7263 -41.7263 -4.2596 -4.2596 3.3910 3.3910 3.6597 3.6597 3.7369 3.7456 5.0594 5.0631 5.0631 5.0744 7.6141 7.6141 8.2547 8.2547 8.5445 8.5565 9.6043 9.6043 k = 0.1136 0.0656 0.0464 ( 2903 PWs) bands (ev): -73.3581 -73.3581 -42.9870 -42.9870 -41.7264 -41.7264 -41.7263 -41.7263 -4.2415 -4.2415 3.3676 3.3676 3.6523 3.6523 3.7404 3.7500 5.0573 5.0609 5.0609 5.0738 7.4969 7.4969 8.2130 8.2130 8.5051 8.5181 9.6472 9.6472 k = 0.1250 0.0722 0.0510 ( 2912 PWs) bands (ev): -73.3581 -73.3581 -42.9870 -42.9870 -41.7265 -41.7265 -41.7264 -41.7263 -4.2217 -4.2217 3.3398 3.3398 3.6463 3.6463 3.7441 3.7546 5.0553 5.0587 5.0587 5.0733 7.3784 7.3784 8.1712 8.1712 8.4636 8.4774 9.6826 9.6826 k = 0.1364 0.0787 0.0557 ( 2906 PWs) bands (ev): -73.3581 -73.3581 -42.9870 -42.9870 -41.7265 -41.7265 -41.7264 -41.7264 -4.2002 -4.2002 3.3074 3.3074 3.6421 3.6421 3.7482 3.7595 5.0534 5.0565 5.0565 5.0728 7.2595 7.2595 8.1290 8.1290 8.4204 8.4350 9.7109 9.7109 k = 0.1477 0.0853 0.0603 ( 2905 PWs) bands (ev): -73.3581 -73.3581 -42.9870 -42.9870 -41.7265 -41.7265 -41.7264 -41.7264 -4.1771 -4.1771 3.2706 3.2706 3.6394 3.6394 3.7525 3.7646 5.0516 5.0543 5.0543 5.0724 7.1413 7.1413 8.0862 8.0862 8.3758 8.3911 9.7327 9.7327 k = 0.1591 0.0919 0.0649 ( 2911 PWs) bands (ev): -73.3581 -73.3581 -42.9870 -42.9870 -41.7266 -41.7266 -41.7264 -41.7264 -4.1525 -4.1525 3.2298 3.2298 3.6381 3.6381 3.7569 3.7698 5.0500 5.0522 5.0522 5.0721 7.0242 7.0242 8.0430 8.0430 8.3301 8.3460 9.7486 9.7486 k = 0.1705 0.0984 0.0696 ( 2911 PWs) bands (ev): -73.3581 -73.3581 -42.9871 -42.9871 -41.7266 -41.7266 -41.7264 -41.7264 -4.1263 -4.1263 3.1852 3.1852 3.6379 3.6379 3.7616 3.7752 5.0487 5.0503 5.0503 5.0721 6.9089 6.9089 7.9993 7.9993 8.2836 8.3001 9.7595 9.7595 k = 0.1818 0.1050 0.0742 ( 2917 PWs) bands (ev): -73.3581 -73.3581 -42.9871 -42.9871 -41.7266 -41.7266 -41.7264 -41.7264 -4.0988 -4.0988 3.1371 3.1371 3.6387 3.6387 3.7663 3.7806 5.0477 5.0485 5.0485 5.0722 6.7959 6.7959 7.9553 7.9553 8.2366 8.2536 9.7659 9.7659 k = 0.1932 0.1115 0.0789 ( 2923 PWs) bands (ev): -73.3581 -73.3581 -42.9871 -42.9871 -41.7267 -41.7267 -41.7264 -41.7264 -4.0699 -4.0699 3.0859 3.0859 3.6403 3.6403 3.7712 3.7860 5.0470 5.0470 5.0471 5.0726 6.6856 6.6856 7.9111 7.9111 8.1892 8.2067 9.7687 9.7687 k = 0.2045 0.1181 0.0835 ( 2917 PWs) bands (ev): -73.3581 -73.3581 -42.9871 -42.9871 -41.7267 -41.7267 -41.7264 -41.7264 -4.0398 -4.0398 3.0319 3.0319 3.6426 3.6426 3.7761 3.7915 5.0458 5.0458 5.0469 5.0733 6.5783 6.5783 7.8669 7.8669 8.1418 8.1596 9.7684 9.7684 k = 0.2159 0.1247 0.0881 ( 2917 PWs) bands (ev): -73.3581 -73.3581 -42.9871 -42.9871 -41.7268 -41.7268 -41.7264 -41.7264 -4.0085 -4.0085 2.9754 2.9754 3.6452 3.6452 3.7811 3.7969 5.0449 5.0449 5.0471 5.0744 6.4743 6.4743 7.8227 7.8227 8.0945 8.1126 9.7656 9.7656 k = 0.2273 0.1312 0.0928 ( 2917 PWs) bands (ev): -73.3581 -73.3581 -42.9872 -42.9872 -41.7268 -41.7268 -41.7264 -41.7264 -3.9763 -3.9763 2.9167 2.9167 3.6483 3.6483 3.7860 3.8021 5.0445 5.0445 5.0478 5.0758 6.3739 6.3739 7.7788 7.7788 8.0474 8.0657 9.7607 9.7607 k = 0.2386 0.1378 0.0974 ( 2923 PWs) bands (ev): -73.3581 -73.3581 -42.9872 -42.9872 -41.7268 -41.7268 -41.7264 -41.7264 -3.9431 -3.9431 2.8561 2.8561 3.6515 3.6515 3.7908 3.8073 5.0443 5.0443 5.0490 5.0776 6.2772 6.2772 7.7352 7.7352 8.0007 8.0192 9.7543 9.7543 k = 0.2500 0.1443 0.1021 ( 2926 PWs) bands (ev): -73.3581 -73.3581 -42.9872 -42.9872 -41.7269 -41.7269 -41.7264 -41.7264 -3.9092 -3.9092 2.7940 2.7940 3.6550 3.6550 3.7955 3.8122 5.0446 5.0446 5.0507 5.0798 6.1845 6.1845 7.6922 7.6922 7.9547 7.9732 9.7465 9.7465 k = 0.2614 0.1509 0.1067 ( 2917 PWs) bands (ev): -73.3581 -73.3581 -42.9872 -42.9872 -41.7269 -41.7269 -41.7265 -41.7264 -3.8747 -3.8747 2.7307 2.7307 3.6585 3.6585 3.8002 3.8170 5.0454 5.0454 5.0531 5.0825 6.0960 6.0960 7.6497 7.6497 7.9094 7.9279 9.7379 9.7379 k = 0.2727 0.1575 0.1113 ( 2923 PWs) bands (ev): -73.3581 -73.3581 -42.9872 -42.9872 -41.7270 -41.7270 -41.7265 -41.7265 -3.8397 -3.8397 2.6665 2.6665 3.6621 3.6621 3.8046 3.8215 5.0466 5.0466 5.0559 5.0855 6.0116 6.0116 7.6080 7.6080 7.8649 7.8834 9.7285 9.7285 k = 0.2841 0.1640 0.1160 ( 2926 PWs) bands (ev): -73.3581 -73.3581 -42.9873 -42.9873 -41.7270 -41.7270 -41.7265 -41.7265 -3.8044 -3.8044 2.6019 2.6019 3.6656 3.6656 3.8089 3.8257 5.0482 5.0482 5.0593 5.0889 5.9316 5.9316 7.5672 7.5672 7.8215 7.8399 9.7186 9.7186 k = 0.2955 0.1706 0.1206 ( 2926 PWs) bands (ev): -73.3581 -73.3581 -42.9873 -42.9873 -41.7270 -41.7270 -41.7265 -41.7265 -3.7690 -3.7690 2.5371 2.5371 3.6690 3.6690 3.8131 3.8297 5.0503 5.0503 5.0632 5.0927 5.8560 5.8560 7.5273 7.5273 7.7792 7.7974 9.7085 9.7085 k = 0.3068 0.1771 0.1253 ( 2923 PWs) bands (ev): -73.3581 -73.3581 -42.9873 -42.9873 -41.7271 -41.7271 -41.7265 -41.7265 -3.7336 -3.7336 2.4725 2.4725 3.6723 3.6723 3.8170 3.8333 5.0528 5.0528 5.0677 5.0968 5.7847 5.7847 7.4886 7.4886 7.7382 7.7561 9.6982 9.6982 k = 0.3182 0.1837 0.1299 ( 2929 PWs) bands (ev): -73.3581 -73.3581 -42.9873 -42.9873 -41.7271 -41.7271 -41.7265 -41.7265 -3.6985 -3.6985 2.4086 2.4086 3.6754 3.6754 3.8207 3.8367 5.0555 5.0555 5.0726 5.1013 5.7179 5.7179 7.4512 7.4512 7.6986 7.7161 9.6880 9.6880 k = 0.3295 0.1903 0.1345 ( 2929 PWs) bands (ev): -73.3581 -73.3581 -42.9873 -42.9873 -41.7272 -41.7272 -41.7265 -41.7265 -3.6638 -3.6638 2.3457 2.3457 3.6784 3.6784 3.8241 3.8397 5.0587 5.0587 5.0780 5.1060 5.6555 5.6555 7.4151 7.4151 7.6606 7.6776 9.6779 9.6779 k = 0.3409 0.1968 0.1392 ( 2929 PWs) bands (ev): -73.3581 -73.3581 -42.9874 -42.9874 -41.7272 -41.7272 -41.7265 -41.7265 -3.6299 -3.6299 2.2843 2.2843 3.6812 3.6812 3.8274 3.8423 5.0620 5.0620 5.0838 5.1109 5.5976 5.5976 7.3805 7.3805 7.6242 7.6407 9.6681 9.6681 k = 0.3523 0.2034 0.1438 ( 2929 PWs) bands (ev): -73.3581 -73.3581 -42.9874 -42.9874 -41.7272 -41.7272 -41.7265 -41.7265 -3.5968 -3.5968 2.2247 2.2247 3.6838 3.6838 3.8304 3.8447 5.0656 5.0656 5.0898 5.1159 5.5441 5.5441 7.3475 7.3475 7.5897 7.6055 9.6586 9.6586 k = 0.3636 0.2099 0.1485 ( 2923 PWs) bands (ev): -73.3581 -73.3581 -42.9874 -42.9874 -41.7273 -41.7273 -41.7265 -41.7265 -3.5648 -3.5648 2.1675 2.1675 3.6862 3.6862 3.8332 3.8468 5.0692 5.0692 5.0961 5.1210 5.4950 5.4950 7.3163 7.3163 7.5571 7.5722 9.6495 9.6495 k = 0.3750 0.2165 0.1531 ( 2935 PWs) bands (ev): -73.3581 -73.3581 -42.9874 -42.9874 -41.7273 -41.7273 -41.7265 -41.7265 -3.5342 -3.5342 2.1129 2.1129 3.6883 3.6883 3.8357 3.8485 5.0728 5.0728 5.1024 5.1260 5.4501 5.4501 7.2869 7.2869 7.5265 7.5408 9.6409 9.6409 k = 0.3864 0.2231 0.1577 ( 2947 PWs) bands (ev): -73.3581 -73.3581 -42.9874 -42.9874 -41.7273 -41.7273 -41.7266 -41.7265 -3.5052 -3.5052 2.0614 2.0614 3.6902 3.6902 3.8381 3.8499 5.0762 5.0762 5.1088 5.1308 5.4096 5.4096 7.2596 7.2596 7.4981 7.5115 9.6328 9.6328 k = 0.3977 0.2296 0.1624 ( 2944 PWs) bands (ev): -73.3581 -73.3581 -42.9874 -42.9874 -41.7274 -41.7274 -41.7266 -41.7266 -3.4781 -3.4781 2.0135 2.0135 3.6920 3.6920 3.8402 3.8511 5.0794 5.0794 5.1151 5.1354 5.3735 5.3735 7.2344 7.2344 7.4721 7.4844 9.6254 9.6254 k = 0.4091 0.2362 0.1670 ( 2944 PWs) bands (ev): -73.3581 -73.3581 -42.9875 -42.9875 -41.7274 -41.7274 -41.7266 -41.7266 -3.4530 -3.4530 1.9694 1.9694 3.6935 3.6935 3.8422 3.8520 5.0823 5.0823 5.1213 5.1398 5.3417 5.3417 7.2115 7.2115 7.4485 7.4597 9.6186 9.6186 k = 0.4205 0.2427 0.1716 ( 2938 PWs) bands (ev): -73.3581 -73.3581 -42.9875 -42.9875 -41.7274 -41.7274 -41.7266 -41.7266 -3.4303 -3.4303 1.9296 1.9296 3.6948 3.6948 3.8440 3.8527 5.0848 5.0848 5.1273 5.1438 5.3141 5.3141 7.1909 7.1909 7.4275 7.4375 9.6126 9.6126 k = 0.4318 0.2493 0.1763 ( 2929 PWs) bands (ev): -73.3581 -73.3581 -42.9875 -42.9875 -41.7274 -41.7274 -41.7266 -41.7266 -3.4101 -3.4101 1.8943 1.8943 3.6959 3.6959 3.8456 3.8532 5.0868 5.0868 5.1329 5.1473 5.2907 5.2907 7.1729 7.1729 7.4092 7.4179 9.6073 9.6073 k = 0.4432 0.2559 0.1809 ( 2923 PWs) bands (ev): -73.3581 -73.3581 -42.9875 -42.9875 -41.7274 -41.7274 -41.7266 -41.7266 -3.3926 -3.3926 1.8639 1.8639 3.6969 3.6969 3.8470 3.8534 5.0883 5.0883 5.1381 5.1502 5.2714 5.2714 7.1574 7.1574 7.3936 7.4010 9.6027 9.6027 k = 0.4545 0.2624 0.1856 ( 2923 PWs) bands (ev): -73.3581 -73.3581 -42.9875 -42.9875 -41.7274 -41.7274 -41.7266 -41.7266 -3.3780 -3.3780 1.8386 1.8386 3.6976 3.6976 3.8483 3.8535 5.0891 5.0891 5.1426 5.1524 5.2561 5.2561 7.1446 7.1446 7.3809 7.3869 9.5990 9.5990 k = 0.4659 0.2690 0.1902 ( 2926 PWs) bands (ev): -73.3581 -73.3581 -42.9875 -42.9875 -41.7275 -41.7275 -41.7266 -41.7266 -3.3665 -3.3665 1.8188 1.8188 3.6982 3.6982 3.8495 3.8534 5.0895 5.0895 5.1465 5.1539 5.2445 5.2445 7.1346 7.1346 7.3711 7.3756 9.5960 9.5960 k = 0.4773 0.2756 0.1948 ( 2926 PWs) bands (ev): -73.3581 -73.3581 -42.9875 -42.9875 -41.7275 -41.7275 -41.7266 -41.7266 -3.3582 -3.3582 1.8044 1.8044 3.6986 3.6986 3.8505 3.8531 5.0896 5.0896 5.1497 5.1547 5.2365 5.2365 7.1274 7.1274 7.3643 7.3673 9.5939 9.5939 k = 0.4886 0.2821 0.1995 ( 2926 PWs) bands (ev): -73.3581 -73.3581 -42.9875 -42.9875 -41.7275 -41.7275 -41.7266 -41.7266 -3.3532 -3.3532 1.7958 1.7958 3.6988 3.6988 3.8513 3.8527 5.0896 5.0896 5.1521 5.1546 5.2317 5.2317 7.1230 7.1230 7.3605 7.3620 9.5926 9.5926 k = 0.5000 0.2887 0.2041 ( 2914 PWs) bands (ev): -73.3580 -73.3580 -42.9875 -42.9875 -41.7275 -41.7275 -41.7266 -41.7266 -3.3515 -3.3515 1.7929 1.7929 3.6990 3.6990 3.8521 3.8521 5.0896 5.0896 5.1538 5.1538 5.2303 5.2303 7.1216 7.1216 7.3597 7.3597 9.5922 9.5922 k = 0.5000 0.2887 0.2041 ( 2914 PWs) bands (ev): -73.3580 -73.3580 -42.9875 -42.9875 -41.7275 -41.7275 -41.7266 -41.7266 -3.3515 -3.3515 1.7929 1.7929 3.6990 3.6990 3.8521 3.8521 5.0896 5.0896 5.1538 5.1538 5.2303 5.2303 7.1216 7.1216 7.3597 7.3597 9.5922 9.5922 k = 0.5040 0.2770 0.2107 ( 2924 PWs) bands (ev): -73.3581 -73.3581 -42.9875 -42.9875 -41.7275 -41.7275 -41.7266 -41.7266 -3.3511 -3.3507 1.7927 1.7953 3.6965 3.6997 3.8514 3.8514 5.0858 5.0928 5.1536 5.1536 5.2265 5.2339 7.1159 7.1182 7.3540 7.3540 9.5989 9.6043 k = 0.5081 0.2654 0.2173 ( 2924 PWs) bands (ev): -73.3581 -73.3581 -42.9875 -42.9875 -41.7275 -41.7274 -41.7266 -41.7266 -3.3494 -3.3486 1.7947 1.7999 3.6922 3.6989 3.8494 3.8495 5.0815 5.0954 5.1530 5.1532 5.2228 5.2376 7.1009 7.1055 7.3375 7.3376 9.6241 9.6347 k = 0.5121 0.2538 0.2239 ( 2924 PWs) bands (ev): -73.3581 -73.3581 -42.9875 -42.9875 -41.7275 -41.7274 -41.7266 -41.7266 -3.3465 -3.3454 1.7988 1.8068 3.6860 3.6961 3.8464 3.8466 5.0767 5.0975 5.1519 5.1525 5.2194 5.2412 7.0763 7.0828 7.3122 7.3124 9.6661 9.6816 k = 0.5161 0.2421 0.2305 ( 2923 PWs) bands (ev): -73.3581 -73.3581 -42.9876 -42.9875 -41.7275 -41.7274 -41.7266 -41.7266 -3.3424 -3.3409 1.8052 1.8159 3.6774 3.6912 3.8427 3.8432 5.0712 5.0990 5.1500 5.1516 5.2165 5.2447 7.0415 7.0496 7.2809 7.2811 9.7226 9.7427 k = 0.5202 0.2305 0.2370 ( 2930 PWs) bands (ev): -73.3581 -73.3581 -42.9876 -42.9875 -41.7275 -41.7274 -41.7266 -41.7266 -3.3372 -3.3352 1.8137 1.8272 3.6660 3.6835 3.8387 3.8395 5.0652 5.0998 5.1471 5.1504 5.2143 5.2481 6.9963 7.0055 7.2461 7.2462 9.7907 9.8149 k = 0.5242 0.2188 0.2436 ( 2932 PWs) bands (ev): -73.3581 -73.3581 -42.9876 -42.9875 -41.7275 -41.7274 -41.7266 -41.7266 -3.3307 -3.3284 1.8242 1.8407 3.6515 3.6726 3.8351 3.8361 5.0586 5.0999 5.1431 5.1489 5.2132 5.2516 6.9414 6.9511 7.2094 7.2099 9.8671 9.8948 k = 0.5282 0.2072 0.2502 ( 2932 PWs) bands (ev): -73.3581 -73.3581 -42.9876 -42.9875 -41.7276 -41.7274 -41.7266 -41.7266 -3.3232 -3.3205 1.8369 1.8563 3.6333 3.6581 3.8324 3.8334 5.0513 5.0994 5.1378 5.1473 5.2132 5.2551 6.8784 6.8878 7.1717 7.1731 9.9482 9.9786 k = 0.5323 0.1956 0.2568 ( 2932 PWs) bands (ev): -73.3581 -73.3581 -42.9876 -42.9874 -41.7276 -41.7274 -41.7266 -41.7266 -3.3145 -3.3114 1.8515 1.8740 3.6115 3.6398 3.8307 3.8316 5.0433 5.0980 5.1314 5.1455 5.2146 5.2587 6.8092 6.8179 7.1332 7.1358 10.0299 10.0622 k = 0.5363 0.1839 0.2634 ( 2930 PWs) bands (ev): -73.3581 -73.3581 -42.9876 -42.9874 -41.7276 -41.7274 -41.7267 -41.7266 -3.3049 -3.3014 1.8680 1.8938 3.5858 3.6176 3.8303 3.8308 5.0346 5.0956 5.1241 5.1435 5.2172 5.2625 6.7356 6.7433 7.0939 7.0977 10.1081 10.1410 k = 0.5403 0.1723 0.2700 ( 2932 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9874 -41.7276 -41.7274 -41.7267 -41.7267 -3.2942 -3.2904 1.8863 1.9157 3.5565 3.5916 3.8311 3.8311 5.0251 5.0916 5.1166 5.1414 5.2209 5.2665 6.6595 6.6660 7.0535 7.0586 10.1781 10.2101 k = 0.5444 0.1606 0.2766 ( 2932 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9874 -41.7276 -41.7273 -41.7267 -41.7267 -3.2827 -3.2785 1.9063 1.9394 3.5236 3.5622 3.8324 3.8332 5.0149 5.0854 5.1098 5.1391 5.2256 5.2706 6.5824 6.5875 7.0122 7.0185 10.2356 10.2648 k = 0.5484 0.1490 0.2831 ( 2936 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9874 -41.7276 -41.7273 -41.7267 -41.7267 -3.2703 -3.2658 1.9279 1.9650 3.4875 3.5295 3.8346 3.8362 5.0039 5.0764 5.1044 5.1368 5.2313 5.2751 6.5055 6.5090 6.9699 6.9774 10.2772 10.3021 k = 0.5524 0.1374 0.2897 ( 2938 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9874 -41.7276 -41.7273 -41.7267 -41.7267 -3.2572 -3.2523 1.9509 1.9923 3.4484 3.4942 3.8376 3.8401 4.9921 5.0650 5.1001 5.1345 5.2377 5.2798 6.4296 6.4314 6.9267 6.9354 10.3014 10.3210 k = 0.5565 0.1257 0.2963 ( 2934 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9874 -41.7276 -41.7273 -41.7268 -41.7267 -3.2434 -3.2382 1.9752 2.0211 3.4067 3.4565 3.8413 3.8447 4.9797 5.0520 5.0966 5.1322 5.2449 5.2848 6.3557 6.3557 6.8828 6.8926 10.3089 10.3230 k = 0.5605 0.1141 0.3029 ( 2924 PWs) bands (ev): -73.3580 -73.3580 -42.9877 -42.9874 -41.7277 -41.7273 -41.7268 -41.7267 -3.2291 -3.2235 2.0005 2.0514 3.3629 3.4169 3.8456 3.8499 4.9666 5.0377 5.0936 5.1300 5.2528 5.2900 6.2823 6.2842 6.8384 6.8492 10.3023 10.3114 k = 0.5645 0.1024 0.3095 ( 2930 PWs) bands (ev): -73.3580 -73.3580 -42.9878 -42.9874 -41.7277 -41.7273 -41.7268 -41.7268 -3.2142 -3.2084 2.0266 2.0829 3.3174 3.3761 3.8503 3.8555 4.9528 5.0225 5.0908 5.1279 5.2612 5.2954 6.2116 6.2157 6.7935 6.8054 10.2848 10.2895 k = 0.5685 0.0908 0.3161 ( 2932 PWs) bands (ev): -73.3580 -73.3580 -42.9878 -42.9874 -41.7277 -41.7273 -41.7268 -41.7268 -3.1991 -3.1929 2.0530 2.1153 3.2707 3.3345 3.8555 3.8616 4.9385 5.0067 5.0881 5.1260 5.2702 5.3011 6.1441 6.1504 6.7485 6.7614 10.2595 10.2607 k = 0.5726 0.0792 0.3226 ( 2928 PWs) bands (ev): -73.3580 -73.3580 -42.9878 -42.9875 -41.7277 -41.7273 -41.7269 -41.7268 -3.1837 -3.1772 2.0795 2.1482 3.2236 3.2929 3.8610 3.8680 4.9239 4.9905 5.0858 5.1242 5.2796 5.3068 6.0800 6.0888 6.7035 6.7174 10.2273 10.2290 k = 0.5766 0.0675 0.3292 ( 2934 PWs) bands (ev): -73.3581 -73.3580 -42.9878 -42.9875 -41.7277 -41.7273 -41.7269 -41.7268 -3.1681 -3.1615 2.1055 2.1812 3.1767 3.2521 3.8667 3.8745 4.9091 4.9740 5.0837 5.1228 5.2894 5.3124 6.0193 6.0310 6.6587 6.6735 10.1914 10.1954 k = 0.5806 0.0559 0.3358 ( 2938 PWs) bands (ev): -73.3581 -73.3581 -42.9878 -42.9875 -41.7277 -41.7272 -41.7269 -41.7268 -3.1527 -3.1457 2.1305 2.2136 3.1310 3.2130 3.8726 3.8812 4.8941 4.9575 5.0818 5.1216 5.2993 5.3179 5.9624 5.9773 6.6143 6.6300 10.1543 10.1600 k = 0.5847 0.0442 0.3424 ( 2934 PWs) bands (ev): -73.3580 -73.3580 -42.9878 -42.9875 -41.7277 -41.7272 -41.7269 -41.7268 -3.1373 -3.1302 2.1537 2.2446 3.0877 3.1765 3.8786 3.8880 4.8793 4.9412 5.0804 5.1208 5.3095 5.3231 5.9094 5.9278 6.5706 6.5871 10.1169 10.1242 k = 0.5887 0.0326 0.3490 ( 2934 PWs) bands (ev): -73.3580 -73.3580 -42.9878 -42.9875 -41.7277 -41.7272 -41.7270 -41.7269 -3.1223 -3.1150 2.1743 2.2732 3.0480 3.1438 3.8847 3.8948 4.8648 4.9253 5.0793 5.1204 5.3194 5.3277 5.8603 5.8826 6.5276 6.5450 10.0801 10.0885 k = 0.5927 0.0210 0.3556 ( 2938 PWs) bands (ev): -73.3581 -73.3581 -42.9878 -42.9875 -41.7277 -41.7272 -41.7270 -41.7269 -3.1078 -3.1003 2.1916 2.2980 3.0137 3.1159 3.8907 3.9015 4.8508 4.9099 5.0787 5.1204 5.3290 5.3314 5.8153 5.8421 6.4855 6.5037 10.0442 10.0536 k = 0.5968 0.0093 0.3622 ( 2934 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7272 -41.7270 -41.7269 -3.0939 -3.0863 2.2047 2.3174 2.9866 3.0942 3.8967 3.9080 4.8374 4.8954 5.0786 5.1210 5.3339 5.3379 5.7748 5.8064 6.4445 6.4635 10.0097 10.0198 k = 0.6008-0.0023 0.3687 ( 2932 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7272 -41.7270 -41.7269 -3.0808 -3.0731 2.2128 2.3299 2.9686 3.0794 3.9025 3.9143 4.8251 4.8819 5.0789 5.1220 5.3348 5.3455 5.7390 5.7758 6.4049 6.4244 9.9768 9.9876 k = 0.6048-0.0140 0.3753 ( 2927 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7272 -41.7270 -41.7269 -3.0687 -3.0608 2.2156 2.3344 2.9610 3.0725 3.9081 3.9203 4.8138 4.8697 5.0799 5.1236 5.3338 5.3512 5.7085 5.7505 6.3666 6.3868 9.9456 9.9570 k = 0.6089-0.0256 0.3819 ( 2932 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7269 -3.0577 -3.0498 2.2130 2.3304 2.9645 3.0735 3.9135 3.9260 4.8038 4.8588 5.0814 5.1256 5.3303 5.3542 5.6840 5.7308 6.3299 6.3506 9.9163 9.9282 k = 0.6129-0.0372 0.3885 ( 2931 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7269 -3.0480 -3.0401 2.2053 2.3187 2.9785 3.0824 3.9185 3.9312 4.7954 4.8496 5.0835 5.1282 5.3244 5.3539 5.6660 5.7168 6.2949 6.3161 9.8890 9.9013 k = 0.6169-0.0489 0.3951 ( 2934 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7269 -3.0397 -3.0318 2.1934 2.3008 3.0017 3.0986 3.9231 3.9360 4.7887 4.8422 5.0862 5.1312 5.3161 5.3497 5.6550 5.7084 6.2618 6.2833 9.8636 9.8764 k = 0.6210-0.0605 0.4017 ( 2934 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7269 -3.0331 -3.0252 2.1782 2.2785 3.0324 3.1211 3.9274 3.9402 4.7840 4.8368 5.0895 5.1348 5.3055 5.3417 5.6512 5.7054 6.2308 6.2525 9.8402 9.8534 k = 0.6250-0.0722 0.4082 ( 2932 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7273 -41.7271 -41.7269 -3.0282 -3.0204 2.1609 2.2537 3.0687 3.1490 3.9311 3.9439 4.7812 4.8335 5.0932 5.1388 5.2932 5.3303 5.6538 5.7071 6.2020 6.2238 9.8188 9.8324 k = 0.6250-0.0722 0.4082 ( 2932 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7273 -41.7271 -41.7269 -3.0282 -3.0204 2.1609 2.2537 3.0687 3.1490 3.9311 3.9439 4.7812 4.8335 5.0932 5.1388 5.2932 5.3303 5.6538 5.7071 6.2020 6.2238 9.8188 9.8324 k = 0.6181-0.0682 0.4196 ( 2934 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7273 -41.7271 -41.7269 -3.0280 -3.0202 2.1620 2.2550 3.0677 3.1481 3.9308 3.9436 4.7813 4.8335 5.0928 5.1387 5.2924 5.3298 5.6522 5.7058 6.2004 6.2223 9.8283 9.8423 k = 0.6111-0.0642 0.4309 ( 2931 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7273 -41.7271 -41.7269 -3.0274 -3.0195 2.1653 2.2590 3.0644 3.1455 3.9297 3.9428 4.7815 4.8335 5.0915 5.1383 5.2900 5.3280 5.6475 5.7020 6.1959 6.2182 9.8567 9.8717 k = 0.6042-0.0601 0.4423 ( 2931 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7273 -41.7271 -41.7269 -3.0263 -3.0184 2.1707 2.2656 3.0590 3.1410 3.9278 3.9414 4.7819 4.8335 5.0892 5.1376 5.2862 5.3250 5.6400 5.6958 6.1890 6.2115 9.9034 9.9199 k = 0.5972-0.0561 0.4536 ( 2935 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7273 -41.7271 -41.7269 -3.0248 -3.0169 2.1783 2.2749 3.0513 3.1348 3.9253 3.9395 4.7824 4.8335 5.0859 5.1364 5.2810 5.3206 5.6303 5.6875 6.1802 6.2029 9.9677 9.9858 k = 0.5903-0.0521 0.4649 ( 2938 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7273 -41.7271 -41.7269 -3.0230 -3.0150 2.1878 2.2868 3.0412 3.1266 3.9222 3.9371 4.7831 4.8334 5.0816 5.1346 5.2746 5.3146 5.6189 5.6775 6.1702 6.1928 10.0483 10.0683 k = 0.5833-0.0481 0.4763 ( 2940 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7273 -41.7271 -41.7269 -3.0209 -3.0128 2.1993 2.3013 3.0285 3.1165 3.9187 3.9343 4.7839 4.8334 5.0763 5.1321 5.2675 5.3072 5.6068 5.6663 6.1598 6.1818 10.1441 10.1657 k = 0.5764-0.0441 0.4876 ( 2944 PWs) bands (ev): -73.3581 -73.3581 -42.9879 -42.9875 -41.7278 -41.7273 -41.7271 -41.7270 -3.0185 -3.0102 2.2126 2.3183 3.0132 3.1045 3.9147 3.9311 4.7848 4.8332 5.0697 5.1286 5.2599 5.2984 5.5947 5.6545 6.1495 6.1706 10.2533 10.2766 k = 0.5694-0.0401 0.4990 ( 2945 PWs) bands (ev): -73.3581 -73.3581 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7270 -3.0158 -3.0075 2.2275 2.3379 2.9951 3.0906 3.9106 3.9277 4.7858 4.8329 5.0622 5.1240 5.2522 5.2885 5.5833 5.6424 6.1396 6.1595 10.3742 10.3990 k = 0.5625-0.0361 0.5103 ( 2943 PWs) bands (ev): -73.3581 -73.3581 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7270 -3.0130 -3.0045 2.2438 2.3600 2.9741 3.0748 3.9064 3.9241 4.7870 4.8324 5.0536 5.1182 5.2448 5.2780 5.5731 5.6307 6.1306 6.1489 10.5050 10.5311 k = 0.5556-0.0321 0.5217 ( 2937 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7270 -3.0101 -3.0015 2.2612 2.3846 2.9501 3.0575 3.9022 3.9204 4.7882 4.8317 5.0444 5.1113 5.2382 5.2674 5.5646 5.6197 6.1225 6.1390 10.6433 10.6708 k = 0.5486-0.0281 0.5330 ( 2941 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7270 -3.0071 -2.9984 2.2794 2.4115 2.9232 3.0388 3.8982 3.9169 4.7893 4.8305 5.0348 5.1034 5.2322 5.2573 5.5577 5.6096 6.1153 6.1300 10.7865 10.8153 k = 0.5417-0.0241 0.5443 ( 2949 PWs) bands (ev): -73.3581 -73.3581 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7270 -3.0042 -2.9954 2.2978 2.4408 2.8933 3.0194 3.8946 3.9135 4.7904 4.8289 5.0254 5.0952 5.2272 5.2482 5.5523 5.6007 6.1092 6.1220 10.9312 10.9611 k = 0.5347-0.0200 0.5557 ( 2949 PWs) bands (ev): -73.3581 -73.3581 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7270 -3.0015 -2.9926 2.3158 2.4723 2.8606 2.9998 3.8915 3.9105 4.7913 4.8270 5.0167 5.0871 5.2231 5.2405 5.5484 5.5931 6.1041 6.1150 11.0725 11.1038 k = 0.5278-0.0160 0.5670 ( 2945 PWs) bands (ev): -73.3581 -73.3581 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7270 -2.9990 -2.9900 2.3328 2.5059 2.8255 2.9809 3.8889 3.9079 4.7920 4.8248 5.0092 5.0799 5.2198 5.2343 5.5457 5.5870 6.1001 6.1091 11.2041 11.2366 k = 0.5208-0.0120 0.5784 ( 2947 PWs) bands (ev): -73.3581 -73.3581 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7270 -2.9969 -2.9878 2.3477 2.5415 2.7881 2.9640 3.8870 3.9058 4.7924 4.8224 5.0034 5.0741 5.2170 5.2296 5.5439 5.5822 6.0971 6.1044 11.3174 11.3510 k = 0.5139-0.0080 0.5897 ( 2953 PWs) bands (ev): -73.3581 -73.3581 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7270 -2.9953 -2.9861 2.3596 2.5788 2.7493 2.9503 3.8856 3.9042 4.7926 4.8202 4.9993 5.0698 5.2147 5.2264 5.5427 5.5788 6.0950 6.1008 11.4031 11.4379 k = 0.5069-0.0040 0.6010 ( 2936 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7270 -2.9942 -2.9850 2.3674 2.6164 2.7104 2.9412 3.8849 3.9033 4.7926 4.8187 4.9970 5.0675 5.2134 5.2247 5.5421 5.5769 6.0939 6.0985 11.4548 11.4905 k = 0.5000-0.0000 0.6124 ( 2936 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7270 -2.9938 -2.9846 2.3701 2.6422 2.6841 2.9379 3.8846 3.9030 4.7925 4.8181 4.9963 5.0667 5.2128 5.2241 5.5419 5.5762 6.0936 6.0977 11.4713 11.5073 k = 0.5000-0.0000 0.6124 ( 2936 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7270 -2.9938 -2.9846 2.3701 2.6422 2.6841 2.9379 3.8846 3.9030 4.7925 4.8181 4.9963 5.0667 5.2128 5.2241 5.5419 5.5762 6.0936 6.0977 11.4713 11.5073 k = 0.5000 0.0080 0.6010 ( 2936 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7270 -2.9946 -2.9854 2.3698 2.6416 2.6843 2.9380 3.8846 3.9031 4.7925 4.8192 4.9974 5.0679 5.2140 5.2253 5.5419 5.5771 6.0950 6.1001 11.4678 11.5038 k = 0.5000 0.0160 0.5897 ( 2952 PWs) bands (ev): -73.3581 -73.3581 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7270 -2.9969 -2.9878 2.3687 2.6386 2.6864 2.9384 3.8844 3.9035 4.7928 4.8220 5.0005 5.0710 5.2173 5.2287 5.5420 5.5796 6.0996 6.1068 11.4574 11.4935 k = 0.5000 0.0241 0.5784 ( 2954 PWs) bands (ev): -73.3581 -73.3581 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7270 -3.0008 -2.9917 2.3668 2.6303 2.6933 2.9396 3.8842 3.9041 4.7937 4.8265 5.0055 5.0760 5.2226 5.2348 5.5427 5.5840 6.1077 6.1176 11.4411 11.4771 k = 0.5000 0.0321 0.5670 ( 2954 PWs) bands (ev): -73.3581 -73.3581 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7270 -3.0061 -2.9970 2.3635 2.6159 2.7059 2.9420 3.8838 3.9047 4.7955 4.8323 5.0118 5.0820 5.2295 5.2433 5.5449 5.5904 6.1193 6.1324 11.4198 11.4555 k = 0.5000 0.0401 0.5557 ( 2950 PWs) bands (ev): -73.3581 -73.3581 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7270 -3.0129 -3.0039 2.3584 2.5962 2.7238 2.9463 3.8833 3.9052 4.7985 4.8391 5.0189 5.0885 5.2378 5.2542 5.5495 5.5994 6.1344 6.1510 11.3949 11.4297 k = 0.5000 0.0481 0.5443 ( 2944 PWs) bands (ev): -73.3581 -73.3581 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7270 -3.0210 -3.0121 2.3511 2.5722 2.7464 2.9532 3.8826 3.9053 4.8028 4.8469 5.0263 5.0949 5.2469 5.2667 5.5578 5.6114 6.1529 6.1732 11.3673 11.4008 k = 0.5000 0.0561 0.5330 ( 2946 PWs) bands (ev): -73.3581 -73.3581 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7270 -3.0304 -3.0216 2.3412 2.5445 2.7731 2.9634 3.8815 3.9050 4.8083 4.8557 5.0335 5.1008 5.2561 5.2793 5.5710 5.6270 6.1746 6.1991 11.3382 11.3698 k = 0.5000 0.0642 0.5217 ( 2946 PWs) bands (ev): -73.3581 -73.3581 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7269 -3.0409 -3.0323 2.3284 2.5139 2.8035 2.9774 3.8801 3.9042 4.8151 4.8653 5.0404 5.1060 5.2649 5.2908 5.5904 5.6470 6.1995 6.2284 11.3082 11.3374 k = 0.5000 0.0722 0.5103 ( 2946 PWs) bands (ev): -73.3581 -73.3581 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7269 -3.0525 -3.0440 2.3126 2.4810 2.8373 2.9954 3.8784 3.9028 4.8231 4.8758 5.0466 5.1106 5.2725 5.3001 5.6168 5.6720 6.2276 6.2611 11.2779 11.3045 k = 0.5000 0.0802 0.4990 ( 2944 PWs) bands (ev): -73.3581 -73.3581 -42.9879 -42.9875 -41.7278 -41.7272 -41.7270 -41.7269 -3.0651 -3.0567 2.2939 2.4462 2.8742 3.0176 3.8762 3.9008 4.8322 4.8871 5.0522 5.1145 5.2784 5.3067 5.6504 5.7021 6.2588 6.2970 11.2472 11.2715 k = 0.5000 0.0882 0.4876 ( 2940 PWs) bands (ev): -73.3581 -73.3580 -42.9879 -42.9875 -41.7278 -41.7272 -41.7270 -41.7269 -3.0785 -3.0703 2.2726 2.4101 2.9137 3.0437 3.8736 3.8982 4.8424 4.8992 5.0573 5.1179 5.2822 5.3106 5.6905 5.7375 6.2931 6.3361 11.2157 11.2393 k = 0.5000 0.0962 0.4763 ( 2944 PWs) bands (ev): -73.3581 -73.3581 -42.9879 -42.9875 -41.7277 -41.7272 -41.7270 -41.7269 -3.0926 -3.0846 2.2491 2.3731 2.9554 3.0735 3.8707 3.8950 4.8533 4.9120 5.0619 5.1207 5.2838 5.3121 5.7361 5.7781 6.3302 6.3779 11.1821 11.2084 k = 0.5000 0.1042 0.4649 ( 2948 PWs) bands (ev): -73.3581 -73.3581 -42.9879 -42.9875 -41.7277 -41.7272 -41.7270 -41.7269 -3.1072 -3.0995 2.2236 2.3355 2.9992 3.1065 3.8674 3.8912 4.8650 4.9253 5.0660 5.1233 5.2834 5.3120 5.7863 5.8237 6.3702 6.4224 11.1452 11.1785 k = 0.5000 0.1123 0.4536 ( 2944 PWs) bands (ev): -73.3581 -73.3581 -42.9878 -42.9875 -41.7277 -41.7272 -41.7270 -41.7269 -3.1223 -3.1148 2.1967 2.2978 3.0444 3.1423 3.8638 3.8871 4.8774 4.9393 5.0698 5.1256 5.2812 5.3107 5.8399 5.8740 6.4129 6.4693 11.1038 11.1470 k = 0.5000 0.1203 0.4423 ( 2950 PWs) bands (ev): -73.3581 -73.3581 -42.9878 -42.9875 -41.7277 -41.7272 -41.7269 -41.7268 -3.1378 -3.1305 2.1688 2.2601 3.0908 3.1803 3.8599 3.8825 4.8901 4.9536 5.0733 5.1276 5.2776 5.3083 5.8962 5.9288 6.4581 6.5182 11.0571 11.1095 k = 0.5000 0.1283 0.4309 ( 2948 PWs) bands (ev): -73.3581 -73.3581 -42.9878 -42.9875 -41.7277 -41.7273 -41.7269 -41.7268 -3.1534 -3.1464 2.1402 2.2229 3.1379 3.2199 3.8559 3.8777 4.9033 4.9683 5.0766 5.1295 5.2729 5.3054 5.9548 5.9877 6.5055 6.5688 11.0043 11.0613 k = 0.5000 0.1363 0.4196 ( 2946 PWs) bands (ev): -73.3581 -73.3581 -42.9878 -42.9875 -41.7277 -41.7273 -41.7269 -41.7268 -3.1691 -3.1623 2.1115 2.1863 3.1852 3.2607 3.8518 3.8727 4.9166 4.9831 5.0798 5.1313 5.2676 5.3020 6.0155 6.0499 6.5549 6.6207 10.9453 11.0015 k = 0.5000 0.1443 0.4082 ( 2938 PWs) bands (ev): -73.3581 -73.3581 -42.9878 -42.9875 -41.7277 -41.7273 -41.7269 -41.7268 -3.1847 -3.1783 2.0828 2.1506 3.2325 3.3021 3.8477 3.8675 4.9301 4.9980 5.0829 5.1331 5.2617 5.2982 6.0784 6.1150 6.6058 6.6734 10.8804 10.9333 k = 0.5000 0.1524 0.3969 ( 2940 PWs) bands (ev): -73.3581 -73.3581 -42.9878 -42.9874 -41.7277 -41.7273 -41.7268 -41.7268 -3.2002 -3.1940 2.0545 2.1159 3.2793 3.3435 3.8436 3.8623 4.9434 5.0128 5.0859 5.1347 5.2556 5.2942 6.1437 6.1825 6.6579 6.7264 10.8104 10.8596 k = 0.5000 0.1604 0.3856 ( 2938 PWs) bands (ev): -73.3581 -73.3581 -42.9878 -42.9874 -41.7277 -41.7273 -41.7268 -41.7268 -3.2153 -3.2095 2.0268 2.0824 3.3250 3.3844 3.8397 3.8573 4.9565 5.0273 5.0889 5.1363 5.2495 5.2901 6.2112 6.2521 6.7107 6.7792 10.7358 10.7824 k = 0.5000 0.1684 0.3742 ( 2940 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9874 -41.7277 -41.7273 -41.7268 -41.7267 -3.2301 -3.2246 2.0001 2.0503 3.3695 3.4244 3.8361 3.8524 4.9694 5.0414 5.0919 5.1378 5.2434 5.2859 6.2810 6.3234 6.7637 6.8315 10.6573 10.7021 k = 0.5000 0.1764 0.3629 ( 2936 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9874 -41.7276 -41.7273 -41.7268 -41.7267 -3.2444 -3.2392 1.9743 2.0197 3.4122 3.4629 3.8329 3.8478 4.9818 5.0548 5.0951 5.1393 5.2376 5.2817 6.3530 6.3963 6.8165 6.8826 10.5754 10.6189 k = 0.5000 0.1844 0.3515 ( 2938 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9874 -41.7276 -41.7273 -41.7267 -41.7267 -3.2581 -3.2533 1.9499 1.9908 3.4528 3.4996 3.8301 3.8437 4.9937 5.0672 5.0985 5.1408 5.2321 5.2775 6.4268 6.4704 6.8686 6.9323 10.4904 10.5330 k = 0.5000 0.1925 0.3402 ( 2926 PWs) bands (ev): -73.3580 -73.3580 -42.9877 -42.9874 -41.7276 -41.7273 -41.7267 -41.7267 -3.2711 -3.2666 1.9268 1.9635 3.4909 3.5340 3.8279 3.8401 5.0051 5.0781 5.1027 5.1423 5.2271 5.2735 6.5023 6.5453 6.9198 6.9802 10.4027 10.4444 k = 0.5000 0.2005 0.3289 ( 2932 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9874 -41.7276 -41.7273 -41.7267 -41.7267 -3.2834 -3.2792 1.9052 1.9380 3.5262 3.5657 3.8265 3.8372 5.0158 5.0867 5.1081 5.1436 5.2226 5.2695 6.5787 6.6203 6.9696 7.0259 10.3129 10.3534 k = 0.5000 0.2085 0.3175 ( 2934 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9874 -41.7276 -41.7274 -41.7267 -41.7267 -3.2948 -3.2910 1.8853 1.9145 3.5584 3.5944 3.8260 3.8351 5.0257 5.0925 5.1150 5.1450 5.2188 5.2657 6.6553 6.6947 7.0179 7.0693 10.2217 10.2606 k = 0.5000 0.2165 0.3062 ( 2930 PWs) bands (ev): -73.3581 -73.3581 -42.9876 -42.9874 -41.7276 -41.7274 -41.7267 -41.7266 -3.3054 -3.3019 1.8671 1.8928 3.5873 3.6196 3.8264 3.8340 5.0351 5.0961 5.1228 5.1463 5.2159 5.2620 6.7311 6.7675 7.0647 7.1103 10.1300 10.1669 k = 0.5000 0.2245 0.2948 ( 2934 PWs) bands (ev): -73.3581 -73.3581 -42.9876 -42.9874 -41.7276 -41.7274 -41.7266 -41.7266 -3.3149 -3.3119 1.8508 1.8732 3.6125 3.6412 3.8280 3.8340 5.0437 5.0983 5.1303 5.1476 5.2138 5.2584 6.8048 6.8372 7.1101 7.1491 10.0391 10.0735 k = 0.5000 0.2325 0.2835 ( 2928 PWs) bands (ev): -73.3581 -73.3581 -42.9876 -42.9875 -41.7276 -41.7274 -41.7266 -41.7266 -3.3235 -3.3208 1.8363 1.8557 3.6341 3.6591 3.8306 3.8352 5.0516 5.0995 5.1370 5.1488 5.2129 5.2549 6.8747 6.9022 7.1542 7.1858 9.9507 9.9822 k = 0.5000 0.2406 0.2722 ( 2930 PWs) bands (ev): -73.3581 -73.3581 -42.9876 -42.9875 -41.7275 -41.7274 -41.7266 -41.7266 -3.3310 -3.3286 1.8239 1.8402 3.6520 3.6732 3.8341 3.8373 5.0588 5.1000 5.1425 5.1499 5.2130 5.2514 6.9388 6.9607 7.1971 7.2208 9.8667 9.8948 k = 0.5000 0.2486 0.2608 ( 2928 PWs) bands (ev): -73.3581 -73.3581 -42.9876 -42.9875 -41.7275 -41.7274 -41.7266 -41.7266 -3.3373 -3.3354 1.8134 1.8269 3.6664 3.6838 3.8382 3.8402 5.0654 5.0998 5.1467 5.1509 5.2143 5.2480 6.9948 7.0111 7.2384 7.2543 9.7894 9.8137 k = 0.5000 0.2566 0.2495 ( 2926 PWs) bands (ev): -73.3581 -73.3581 -42.9876 -42.9875 -41.7275 -41.7274 -41.7266 -41.7266 -3.3426 -3.3410 1.8050 1.8157 3.6776 3.6913 3.8424 3.8435 5.0714 5.0989 5.1498 5.1519 5.2165 5.2446 7.0410 7.0522 7.2769 7.2861 9.7214 9.7414 k = 0.5000 0.2646 0.2381 ( 2926 PWs) bands (ev): -73.3581 -73.3581 -42.9875 -42.9875 -41.7275 -41.7274 -41.7266 -41.7266 -3.3466 -3.3454 1.7987 1.8067 3.6861 3.6962 3.8463 3.8468 5.0767 5.0975 5.1518 5.1526 5.2194 5.2411 7.0764 7.0838 7.3107 7.3149 9.6653 9.6807 k = 0.5000 0.2726 0.2268 ( 2926 PWs) bands (ev): -73.3581 -73.3581 -42.9875 -42.9875 -41.7275 -41.7274 -41.7266 -41.7266 -3.3495 -3.3487 1.7946 1.7999 3.6923 3.6989 3.8494 3.8496 5.0815 5.0954 5.1530 5.1532 5.2228 5.2375 7.1011 7.1057 7.3371 7.3384 9.6237 9.6342 k = 0.5000 0.2807 0.2155 ( 2926 PWs) bands (ev): -73.3581 -73.3581 -42.9875 -42.9875 -41.7275 -41.7275 -41.7266 -41.7266 -3.3511 -3.3507 1.7926 1.7953 3.6965 3.6997 3.8514 3.8514 5.0858 5.0928 5.1536 5.1536 5.2265 5.2339 7.1159 7.1182 7.3540 7.3541 9.5988 9.6042 k = 0.5000 0.2887 0.2041 ( 2914 PWs) bands (ev): -73.3580 -73.3580 -42.9875 -42.9875 -41.7275 -41.7275 -41.7266 -41.7266 -3.3515 -3.3515 1.7929 1.7929 3.6990 3.6990 3.8521 3.8521 5.0896 5.0896 5.1538 5.1538 5.2303 5.2303 7.1216 7.1216 7.3597 7.3597 9.5922 9.5922 k = 0.5000 0.2887 0.2041 ( 2914 PWs) bands (ev): -73.3580 -73.3580 -42.9875 -42.9875 -41.7275 -41.7275 -41.7266 -41.7266 -3.3515 -3.3515 1.7929 1.7929 3.6990 3.6990 3.8521 3.8521 5.0896 5.0896 5.1538 5.1538 5.2303 5.2303 7.1216 7.1216 7.3597 7.3597 9.5922 9.5922 k = 0.4960 0.2863 0.2173 ( 2924 PWs) bands (ev): -73.3581 -73.3581 -42.9875 -42.9875 -41.7275 -41.7275 -41.7266 -41.7266 -3.3511 -3.3507 1.7927 1.7953 3.6965 3.6997 3.8514 3.8514 5.0858 5.0928 5.1536 5.1536 5.2265 5.2339 7.1159 7.1182 7.3540 7.3540 9.5989 9.6043 k = 0.4919 0.2840 0.2305 ( 2924 PWs) bands (ev): -73.3581 -73.3581 -42.9875 -42.9875 -41.7275 -41.7274 -41.7266 -41.7266 -3.3494 -3.3486 1.7947 1.7999 3.6922 3.6989 3.8494 3.8495 5.0815 5.0954 5.1530 5.1532 5.2228 5.2376 7.1009 7.1055 7.3375 7.3376 9.6241 9.6347 k = 0.4879 0.2817 0.2436 ( 2924 PWs) bands (ev): -73.3581 -73.3581 -42.9875 -42.9875 -41.7275 -41.7274 -41.7266 -41.7266 -3.3465 -3.3454 1.7988 1.8068 3.6860 3.6961 3.8464 3.8466 5.0767 5.0975 5.1519 5.1525 5.2194 5.2412 7.0763 7.0828 7.3122 7.3124 9.6661 9.6816 k = 0.4839 0.2794 0.2568 ( 2923 PWs) bands (ev): -73.3581 -73.3581 -42.9876 -42.9875 -41.7275 -41.7274 -41.7266 -41.7266 -3.3424 -3.3409 1.8052 1.8159 3.6774 3.6912 3.8427 3.8432 5.0712 5.0990 5.1500 5.1516 5.2165 5.2447 7.0415 7.0496 7.2809 7.2811 9.7226 9.7427 k = 0.4798 0.2770 0.2700 ( 2930 PWs) bands (ev): -73.3581 -73.3581 -42.9876 -42.9875 -41.7275 -41.7274 -41.7266 -41.7266 -3.3372 -3.3352 1.8137 1.8272 3.6660 3.6835 3.8387 3.8395 5.0652 5.0998 5.1471 5.1504 5.2143 5.2481 6.9963 7.0055 7.2461 7.2462 9.7907 9.8149 k = 0.4758 0.2747 0.2831 ( 2932 PWs) bands (ev): -73.3581 -73.3581 -42.9876 -42.9875 -41.7275 -41.7274 -41.7266 -41.7266 -3.3307 -3.3284 1.8242 1.8407 3.6515 3.6726 3.8351 3.8361 5.0586 5.0999 5.1431 5.1489 5.2132 5.2516 6.9414 6.9511 7.2094 7.2099 9.8671 9.8948 k = 0.4718 0.2724 0.2963 ( 2932 PWs) bands (ev): -73.3581 -73.3581 -42.9876 -42.9875 -41.7276 -41.7274 -41.7266 -41.7266 -3.3232 -3.3205 1.8369 1.8563 3.6333 3.6581 3.8324 3.8334 5.0513 5.0994 5.1378 5.1473 5.2132 5.2551 6.8784 6.8878 7.1717 7.1731 9.9482 9.9786 k = 0.4677 0.2701 0.3095 ( 2932 PWs) bands (ev): -73.3581 -73.3581 -42.9876 -42.9874 -41.7276 -41.7274 -41.7266 -41.7266 -3.3145 -3.3114 1.8515 1.8740 3.6115 3.6398 3.8307 3.8316 5.0433 5.0980 5.1314 5.1455 5.2146 5.2587 6.8092 6.8179 7.1332 7.1358 10.0299 10.0622 k = 0.4637 0.2677 0.3226 ( 2930 PWs) bands (ev): -73.3581 -73.3581 -42.9876 -42.9874 -41.7276 -41.7274 -41.7267 -41.7266 -3.3049 -3.3014 1.8680 1.8938 3.5858 3.6176 3.8303 3.8308 5.0346 5.0956 5.1241 5.1435 5.2172 5.2625 6.7356 6.7433 7.0939 7.0977 10.1081 10.1410 k = 0.4597 0.2654 0.3358 ( 2932 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9874 -41.7276 -41.7274 -41.7267 -41.7267 -3.2942 -3.2904 1.8863 1.9157 3.5565 3.5916 3.8311 3.8311 5.0251 5.0916 5.1166 5.1414 5.2209 5.2665 6.6595 6.6660 7.0535 7.0586 10.1781 10.2101 k = 0.4556 0.2631 0.3490 ( 2932 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9874 -41.7276 -41.7273 -41.7267 -41.7267 -3.2827 -3.2785 1.9063 1.9394 3.5236 3.5622 3.8324 3.8332 5.0149 5.0854 5.1098 5.1391 5.2256 5.2706 6.5824 6.5875 7.0122 7.0185 10.2356 10.2648 k = 0.4516 0.2607 0.3622 ( 2936 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9874 -41.7276 -41.7273 -41.7267 -41.7267 -3.2703 -3.2658 1.9279 1.9650 3.4875 3.5295 3.8346 3.8362 5.0039 5.0764 5.1044 5.1368 5.2313 5.2751 6.5055 6.5090 6.9699 6.9774 10.2772 10.3021 k = 0.4476 0.2584 0.3753 ( 2938 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9874 -41.7276 -41.7273 -41.7267 -41.7267 -3.2572 -3.2523 1.9509 1.9923 3.4484 3.4942 3.8376 3.8401 4.9921 5.0650 5.1001 5.1345 5.2377 5.2798 6.4296 6.4314 6.9267 6.9354 10.3014 10.3210 k = 0.4435 0.2561 0.3885 ( 2934 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9874 -41.7276 -41.7273 -41.7268 -41.7267 -3.2434 -3.2382 1.9752 2.0211 3.4067 3.4565 3.8413 3.8447 4.9797 5.0520 5.0966 5.1322 5.2449 5.2848 6.3557 6.3557 6.8828 6.8926 10.3089 10.3230 k = 0.4395 0.2538 0.4017 ( 2924 PWs) bands (ev): -73.3580 -73.3580 -42.9877 -42.9874 -41.7277 -41.7273 -41.7268 -41.7267 -3.2291 -3.2235 2.0005 2.0514 3.3629 3.4169 3.8456 3.8499 4.9666 5.0377 5.0936 5.1300 5.2528 5.2900 6.2823 6.2842 6.8384 6.8492 10.3023 10.3114 k = 0.4355 0.2514 0.4148 ( 2930 PWs) bands (ev): -73.3580 -73.3580 -42.9878 -42.9874 -41.7277 -41.7273 -41.7268 -41.7268 -3.2142 -3.2084 2.0266 2.0829 3.3174 3.3761 3.8503 3.8555 4.9528 5.0225 5.0908 5.1279 5.2612 5.2954 6.2116 6.2157 6.7935 6.8054 10.2848 10.2895 k = 0.4315 0.2491 0.4280 ( 2932 PWs) bands (ev): -73.3580 -73.3580 -42.9878 -42.9874 -41.7277 -41.7273 -41.7268 -41.7268 -3.1991 -3.1929 2.0530 2.1153 3.2707 3.3345 3.8555 3.8616 4.9385 5.0067 5.0881 5.1260 5.2702 5.3011 6.1441 6.1504 6.7485 6.7614 10.2595 10.2607 k = 0.4274 0.2468 0.4412 ( 2928 PWs) bands (ev): -73.3580 -73.3580 -42.9878 -42.9875 -41.7277 -41.7273 -41.7269 -41.7268 -3.1837 -3.1772 2.0795 2.1482 3.2236 3.2929 3.8610 3.8680 4.9239 4.9905 5.0858 5.1242 5.2796 5.3068 6.0800 6.0888 6.7035 6.7174 10.2273 10.2290 k = 0.4234 0.2444 0.4543 ( 2934 PWs) bands (ev): -73.3581 -73.3580 -42.9878 -42.9875 -41.7277 -41.7273 -41.7269 -41.7268 -3.1681 -3.1615 2.1055 2.1812 3.1767 3.2521 3.8667 3.8745 4.9091 4.9740 5.0837 5.1228 5.2894 5.3124 6.0193 6.0310 6.6587 6.6735 10.1914 10.1954 k = 0.4194 0.2421 0.4675 ( 2938 PWs) bands (ev): -73.3581 -73.3581 -42.9878 -42.9875 -41.7277 -41.7272 -41.7269 -41.7268 -3.1527 -3.1457 2.1305 2.2136 3.1310 3.2130 3.8726 3.8812 4.8941 4.9575 5.0818 5.1216 5.2993 5.3179 5.9624 5.9773 6.6143 6.6300 10.1543 10.1600 k = 0.4153 0.2398 0.4807 ( 2934 PWs) bands (ev): -73.3580 -73.3580 -42.9878 -42.9875 -41.7277 -41.7272 -41.7269 -41.7268 -3.1373 -3.1302 2.1537 2.2446 3.0877 3.1765 3.8786 3.8880 4.8793 4.9412 5.0804 5.1208 5.3095 5.3231 5.9094 5.9278 6.5706 6.5871 10.1169 10.1242 k = 0.4113 0.2375 0.4938 ( 2934 PWs) bands (ev): -73.3580 -73.3580 -42.9878 -42.9875 -41.7277 -41.7272 -41.7270 -41.7269 -3.1223 -3.1150 2.1743 2.2732 3.0480 3.1438 3.8847 3.8948 4.8648 4.9253 5.0793 5.1204 5.3194 5.3277 5.8603 5.8827 6.5276 6.5450 10.0801 10.0885 k = 0.4073 0.2351 0.5070 ( 2938 PWs) bands (ev): -73.3581 -73.3581 -42.9878 -42.9875 -41.7277 -41.7272 -41.7270 -41.7269 -3.1078 -3.1003 2.1916 2.2980 3.0137 3.1159 3.8907 3.9015 4.8508 4.9099 5.0787 5.1204 5.3290 5.3314 5.8153 5.8421 6.4855 6.5037 10.0442 10.0536 k = 0.4032 0.2328 0.5202 ( 2934 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7277 -41.7272 -41.7270 -41.7269 -3.0939 -3.0863 2.2047 2.3174 2.9866 3.0942 3.8967 3.9080 4.8374 4.8954 5.0786 5.1210 5.3339 5.3379 5.7748 5.8064 6.4445 6.4635 10.0097 10.0198 k = 0.3992 0.2305 0.5334 ( 2932 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7272 -41.7270 -41.7269 -3.0808 -3.0731 2.2128 2.3299 2.9686 3.0794 3.9025 3.9143 4.8251 4.8819 5.0789 5.1220 5.3348 5.3455 5.7390 5.7758 6.4049 6.4244 9.9768 9.9876 k = 0.3952 0.2281 0.5465 ( 2927 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7272 -41.7270 -41.7269 -3.0687 -3.0608 2.2156 2.3344 2.9610 3.0725 3.9081 3.9203 4.8138 4.8697 5.0799 5.1236 5.3338 5.3512 5.7085 5.7505 6.3666 6.3868 9.9456 9.9570 k = 0.3911 0.2258 0.5597 ( 2932 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7269 -3.0577 -3.0498 2.2130 2.3304 2.9645 3.0735 3.9135 3.9260 4.8038 4.8588 5.0814 5.1256 5.3303 5.3542 5.6840 5.7308 6.3299 6.3506 9.9163 9.9282 k = 0.3871 0.2235 0.5729 ( 2931 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7269 -3.0480 -3.0401 2.2053 2.3187 2.9785 3.0824 3.9185 3.9312 4.7954 4.8496 5.0835 5.1282 5.3244 5.3539 5.6660 5.7168 6.2949 6.3161 9.8890 9.9013 k = 0.3831 0.2212 0.5860 ( 2934 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7269 -3.0397 -3.0318 2.1934 2.3008 3.0017 3.0986 3.9231 3.9360 4.7887 4.8422 5.0862 5.1312 5.3161 5.3497 5.6550 5.7084 6.2618 6.2833 9.8636 9.8764 k = 0.3790 0.2188 0.5992 ( 2934 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7269 -3.0331 -3.0252 2.1782 2.2785 3.0324 3.1211 3.9274 3.9402 4.7840 4.8368 5.0895 5.1348 5.3055 5.3417 5.6512 5.7054 6.2308 6.2525 9.8402 9.8534 k = 0.3750 0.2165 0.6124 ( 2932 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7273 -41.7271 -41.7269 -3.0282 -3.0204 2.1609 2.2537 3.0687 3.1490 3.9311 3.9439 4.7812 4.8335 5.0932 5.1388 5.2932 5.3303 5.6538 5.7071 6.2020 6.2238 9.8188 9.8324 k = 0.6250-0.0722 0.4082 ( 2932 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7273 -41.7271 -41.7269 -3.0282 -3.0204 2.1609 2.2537 3.0687 3.1490 3.9311 3.9439 4.7812 4.8335 5.0932 5.1388 5.2932 5.3303 5.6538 5.7071 6.2020 6.2238 9.8188 9.8324 k = 0.6181-0.0842 0.4082 ( 2932 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7273 -41.7271 -41.7269 -3.0220 -3.0144 2.1297 2.2106 3.1361 3.2029 3.9374 3.9499 4.7793 4.8305 5.1002 5.1460 5.2715 5.3092 5.6630 5.7137 6.1553 6.1771 9.7841 9.7984 k = 0.6111-0.0962 0.4082 ( 2940 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7273 -41.7270 -41.7269 -3.0168 -3.0094 2.0986 2.1693 3.2048 3.2599 3.9440 3.9562 4.7791 4.8291 5.1069 5.1530 5.2510 5.2896 5.6715 5.7197 6.1106 6.1323 9.7505 9.7655 k = 0.6042-0.1083 0.4082 ( 2940 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9876 -41.7278 -41.7273 -41.7270 -41.7269 -3.0125 -3.0054 2.0679 2.1300 3.2740 3.3189 3.9510 3.9628 4.7806 4.8292 5.1136 5.1598 5.2321 5.2720 5.6790 5.7250 6.0680 6.0895 9.7177 9.7334 k = 0.5972-0.1203 0.4082 ( 2936 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9876 -41.7278 -41.7273 -41.7270 -41.7270 -3.0090 -3.0022 2.0382 2.0928 3.3429 3.3789 3.9585 3.9698 4.7840 4.8308 5.1201 5.1661 5.2152 5.2565 5.6857 5.7293 6.0277 6.0490 9.6856 9.7019 k = 0.5903-0.1323 0.4082 ( 2932 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9876 -41.7277 -41.7274 -41.7270 -41.7270 -3.0063 -2.9998 2.0097 2.0577 3.4107 3.4388 3.9666 3.9774 4.7890 4.8336 5.1265 5.1710 5.2012 5.2433 5.6912 5.7326 5.9899 6.0107 9.6539 9.6708 k = 0.5833-0.1443 0.4082 ( 2924 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9876 -41.7277 -41.7274 -41.7270 -41.7270 -3.0041 -2.9981 1.9826 2.0248 3.4762 3.4975 3.9753 3.9856 4.7955 4.8374 5.1327 5.1718 5.1933 5.2325 5.6954 5.7347 5.9547 5.9748 9.6222 9.6396 k = 0.5764-0.1564 0.4082 ( 2930 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9876 -41.7277 -41.7274 -41.7270 -41.7270 -3.0025 -2.9969 1.9572 1.9942 3.5385 3.5539 3.9849 3.9945 4.8033 4.8419 5.1387 5.1661 5.1938 5.2244 5.6982 5.7351 5.9225 5.9416 9.5902 9.6079 k = 0.5694-0.1684 0.4082 ( 2940 PWs) bands (ev): -73.3580 -73.3580 -42.9878 -42.9876 -41.7277 -41.7274 -41.7270 -41.7270 -3.0014 -2.9961 1.9337 1.9660 3.5965 3.6070 3.9955 4.0042 4.8121 4.8469 5.1448 5.1590 5.1980 5.2189 5.6995 5.7338 5.8935 5.9112 9.5574 9.5751 k = 0.5625-0.1804 0.4082 ( 2942 PWs) bands (ev): -73.3581 -73.3581 -42.9878 -42.9876 -41.7277 -41.7274 -41.7270 -41.7270 -3.0006 -2.9958 1.9121 1.9402 3.6492 3.6557 4.0073 4.0150 4.8214 4.8519 5.1512 5.1539 5.2030 5.2159 5.6991 5.7306 5.8681 5.8839 9.5236 9.5410 k = 0.5556-0.1925 0.4082 ( 2942 PWs) bands (ev): -73.3581 -73.3581 -42.9878 -42.9876 -41.7277 -41.7275 -41.7270 -41.7270 -3.0000 -2.9957 1.8927 1.9169 3.6957 3.6992 4.0203 4.0268 4.8309 4.8567 5.1518 5.1583 5.2079 5.2150 5.6971 5.7251 5.8466 5.8599 9.4885 9.5050 k = 0.5486-0.2045 0.4082 ( 2942 PWs) bands (ev): -73.3581 -73.3581 -42.9878 -42.9876 -41.7277 -41.7275 -41.7270 -41.7270 -2.9997 -2.9959 1.8755 1.8961 3.7354 3.7367 4.0343 4.0396 4.8400 4.8609 5.1531 5.1663 5.2124 5.2158 5.6933 5.7176 5.8291 5.8395 9.4522 9.4673 k = 0.5417-0.2165 0.4082 ( 2938 PWs) bands (ev): -73.3580 -73.3580 -42.9878 -42.9876 -41.7277 -41.7275 -41.7270 -41.7270 -2.9995 -2.9962 1.8606 1.8779 3.7680 3.7681 4.0490 4.0529 4.8480 4.8643 5.1579 5.1750 5.2163 5.2177 5.6882 5.7084 5.8152 5.8225 9.4153 9.4285 k = 0.5347-0.2285 0.4082 ( 2932 PWs) bands (ev): -73.3580 -73.3580 -42.9878 -42.9877 -41.7277 -41.7275 -41.7270 -41.7270 -2.9994 -2.9966 1.8480 1.8622 3.7934 3.7939 4.0637 4.0663 4.8548 4.8669 5.1658 5.1843 5.2196 5.2201 5.6822 5.6984 5.8044 5.8090 9.3790 9.3900 k = 0.5278-0.2406 0.4082 ( 2942 PWs) bands (ev): -73.3581 -73.3581 -42.9878 -42.9877 -41.7277 -41.7275 -41.7270 -41.7270 -2.9993 -2.9970 1.8380 1.8491 3.8129 3.8136 4.0772 4.0788 4.8601 4.8687 5.1758 5.1933 5.2217 5.2223 5.6759 5.6885 5.7961 5.7986 9.3452 9.3537 k = 0.5208-0.2526 0.4082 ( 2946 PWs) bands (ev): -73.3581 -73.3581 -42.9878 -42.9877 -41.7276 -41.7276 -41.7270 -41.7270 -2.9992 -2.9975 1.8304 1.8386 3.8272 3.8279 4.0888 4.0896 4.8640 4.8697 5.1871 5.2017 5.2228 5.2238 5.6704 5.6796 5.7898 5.7909 9.3159 9.3221 k = 0.5139-0.2646 0.4082 ( 2946 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9877 -41.7276 -41.7276 -41.7270 -41.7270 -2.9991 -2.9979 1.8253 1.8308 3.8370 3.8375 4.0977 4.0980 4.8667 4.8702 5.1984 5.2089 5.2229 5.2237 5.6662 5.6723 5.7854 5.7856 9.2934 9.2974 k = 0.5069-0.2766 0.4082 ( 2954 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9877 -41.7276 -41.7276 -41.7270 -41.7270 -2.9989 -2.9983 1.8228 1.8255 3.8427 3.8430 4.1032 4.1033 4.8684 4.8700 5.2083 5.2144 5.2214 5.2216 5.6641 5.6672 5.7826 5.7826 9.2795 9.2814 k = 0.5000-0.2887 0.4082 ( 2954 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9877 -41.7276 -41.7276 -41.7270 -41.7270 -2.9986 -2.9986 1.8228 1.8228 3.8447 3.8447 4.1051 4.1051 4.8695 4.8695 5.2157 5.2157 5.2193 5.2193 5.6644 5.6644 5.7816 5.7816 9.2753 9.2753 Writing output data file MnSb.save init_run : 3.72s CPU 13.69s WALL ( 1 calls) electrons : 175.55s CPU 181.07s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.35s CPU 1.45s WALL ( 1 calls) Called by electrons: c_bands : 175.54s CPU 180.80s WALL ( 1 calls) v_of_rho : 0.19s CPU 1.03s WALL ( 1 calls) v_h : 0.01s CPU 0.08s WALL ( 1 calls) v_xc : 0.17s CPU 0.62s WALL ( 1 calls) newd : 0.38s CPU 0.60s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.05s WALL ( 337 calls) cegterg : 150.85s CPU 152.02s WALL ( 434 calls) Called by sum_band: Called by *egterg: h_psi : 84.62s CPU 88.55s WALL ( 7475 calls) s_psi : 6.35s CPU 6.72s WALL ( 7475 calls) g_psi : 0.18s CPU 0.31s WALL ( 6704 calls) cdiaghg : 41.29s CPU 39.95s WALL ( 7041 calls) cegterg:over : 12.68s CPU 11.08s WALL ( 6704 calls) cegterg:upda : 1.00s CPU 2.44s WALL ( 6704 calls) cegterg:last : 1.33s CPU 1.91s WALL ( 1535 calls) Called by h_psi: h_psi:vloc : 72.66s CPU 76.02s WALL ( 7475 calls) h_psi:vnl : 11.90s CPU 12.30s WALL ( 7475 calls) add_vuspsi : 3.15s CPU 4.77s WALL ( 7475 calls) General routines calbec : 8.70s CPU 7.48s WALL ( 7475 calls) fft : 0.29s CPU 1.07s WALL ( 19 calls) ffts : 0.00s CPU 0.01s WALL ( 4 calls) fftw : 65.52s CPU 67.72s WALL ( 549176 calls) interpolate : 0.02s CPU 0.03s WALL ( 4 calls) davcio : 0.05s CPU 2.72s WALL ( 674 calls) Parallel routines fft_scatter : 44.56s CPU 46.15s WALL ( 549199 calls) PWSCF : 3m29.47s CPU 4m56.76s WALL This run was terminated on: 17:48:43 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=