Program PWSCF v.5.1.1 starts on 27Aug2015 at 2:15:43 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: ./CrTe.save/ file Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 46 19 5 1430 391 63 Max 47 20 6 1433 411 67 Sum 2221 955 283 68681 19195 3119 bravais-lattice index = 14 lattice parameter (alat) = 8.3689 a.u. unit-cell volume = 414.4611 (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 = 49.0000 Ry charge density cutoff = 457.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.368859 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 Cr read from file: /home/autes/Pseudo/Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5eb7f017135fb502322d448d1515490d Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1183 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 Te read from file: /home/autes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 Cr 14.00 51.99610 Cr( 1.00) Te 6.00 127.60000 Te( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 337 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 2) = ( 0.0098039 -0.0056603 0.0080049), wk = 0.0029674 k( 3) = ( 0.0196078 -0.0113206 0.0160097), wk = 0.0029674 k( 4) = ( 0.0294118 -0.0169809 0.0240146), wk = 0.0029674 k( 5) = ( 0.0392157 -0.0226412 0.0320195), wk = 0.0029674 k( 6) = ( 0.0490196 -0.0283015 0.0400243), wk = 0.0029674 k( 7) = ( 0.0588235 -0.0339618 0.0480292), wk = 0.0029674 k( 8) = ( 0.0686275 -0.0396221 0.0560341), wk = 0.0029674 k( 9) = ( 0.0784314 -0.0452824 0.0640389), wk = 0.0029674 k( 10) = ( 0.0882353 -0.0509427 0.0720438), wk = 0.0029674 k( 11) = ( 0.0980392 -0.0566030 0.0800487), wk = 0.0029674 k( 12) = ( 0.1078431 -0.0622633 0.0880536), wk = 0.0029674 k( 13) = ( 0.1176471 -0.0679236 0.0960584), wk = 0.0029674 k( 14) = ( 0.1274510 -0.0735839 0.1040633), wk = 0.0029674 k( 15) = ( 0.1372549 -0.0792442 0.1120682), wk = 0.0029674 k( 16) = ( 0.1470588 -0.0849044 0.1200730), wk = 0.0029674 k( 17) = ( 0.1568627 -0.0905648 0.1280779), wk = 0.0029674 k( 18) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0029674 k( 19) = ( 0.1764706 -0.1018853 0.1440876), wk = 0.0029674 k( 20) = ( 0.1862745 -0.1075456 0.1520925), wk = 0.0029674 k( 21) = ( 0.1960784 -0.1132059 0.1600974), wk = 0.0029674 k( 22) = ( 0.2058823 -0.1188662 0.1681022), wk = 0.0029674 k( 23) = ( 0.2156863 -0.1245265 0.1761071), wk = 0.0029674 k( 24) = ( 0.2254902 -0.1301868 0.1841120), wk = 0.0029674 k( 25) = ( 0.2352941 -0.1358471 0.1921168), wk = 0.0029674 k( 26) = ( 0.2450980 -0.1415074 0.2001217), wk = 0.0029674 k( 27) = ( 0.2549020 -0.1471677 0.2081266), wk = 0.0029674 k( 28) = ( 0.2647059 -0.1528280 0.2161314), wk = 0.0029674 k( 29) = ( 0.2745098 -0.1584883 0.2241363), wk = 0.0029674 k( 30) = ( 0.2843137 -0.1641486 0.2321412), wk = 0.0029674 k( 31) = ( 0.2941177 -0.1698089 0.2401461), wk = 0.0029674 k( 32) = ( 0.3039216 -0.1754692 0.2481509), wk = 0.0029674 k( 33) = ( 0.3137255 -0.1811295 0.2561558), wk = 0.0029674 k( 34) = ( 0.3235294 -0.1867898 0.2641607), wk = 0.0029674 k( 35) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0029674 k( 36) = ( 0.3431373 -0.1981104 0.2801704), wk = 0.0029674 k( 37) = ( 0.3529412 -0.2037707 0.2881753), wk = 0.0029674 k( 38) = ( 0.3627451 -0.2094310 0.2961801), wk = 0.0029674 k( 39) = ( 0.3725490 -0.2150913 0.3041850), wk = 0.0029674 k( 40) = ( 0.3823529 -0.2207516 0.3121899), wk = 0.0029674 k( 41) = ( 0.3921569 -0.2264119 0.3201947), wk = 0.0029674 k( 42) = ( 0.4019608 -0.2320722 0.3281996), wk = 0.0029674 k( 43) = ( 0.4117647 -0.2377325 0.3362045), wk = 0.0029674 k( 44) = ( 0.4215686 -0.2433928 0.3442093), wk = 0.0029674 k( 45) = ( 0.4313726 -0.2490531 0.3522142), wk = 0.0029674 k( 46) = ( 0.4411765 -0.2547134 0.3602191), wk = 0.0029674 k( 47) = ( 0.4509804 -0.2603736 0.3682239), wk = 0.0029674 k( 48) = ( 0.4607843 -0.2660339 0.3762288), wk = 0.0029674 k( 49) = ( 0.4705882 -0.2716942 0.3842337), wk = 0.0029674 k( 50) = ( 0.4803922 -0.2773545 0.3922386), wk = 0.0029674 k( 51) = ( 0.4901961 -0.2830148 0.4002434), wk = 0.0029674 k( 52) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029674 k( 53) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029674 k( 54) = ( 0.5000000 -0.2775723 0.4160992), wk = 0.0029674 k( 55) = ( 0.5000000 -0.2664694 0.4239501), wk = 0.0029674 k( 56) = ( 0.5000000 -0.2553665 0.4318011), wk = 0.0029674 k( 57) = ( 0.5000000 -0.2442636 0.4396520), wk = 0.0029674 k( 58) = ( 0.5000000 -0.2331607 0.4475029), wk = 0.0029674 k( 59) = ( 0.5000000 -0.2220578 0.4553539), wk = 0.0029674 k( 60) = ( 0.5000000 -0.2109549 0.4632048), wk = 0.0029674 k( 61) = ( 0.5000000 -0.1998520 0.4710557), wk = 0.0029674 k( 62) = ( 0.5000000 -0.1887491 0.4789066), wk = 0.0029674 k( 63) = ( 0.5000000 -0.1776462 0.4867576), wk = 0.0029674 k( 64) = ( 0.5000000 -0.1665433 0.4946085), wk = 0.0029674 k( 65) = ( 0.5000000 -0.1554405 0.5024594), wk = 0.0029674 k( 66) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0029674 k( 67) = ( 0.5000000 -0.1332347 0.5181613), wk = 0.0029674 k( 68) = ( 0.5000000 -0.1221318 0.5260122), wk = 0.0029674 k( 69) = ( 0.5000000 -0.1110289 0.5338631), wk = 0.0029674 k( 70) = ( 0.5000000 -0.0999260 0.5417141), wk = 0.0029674 k( 71) = ( 0.5000000 -0.0888231 0.5495650), wk = 0.0029674 k( 72) = ( 0.5000000 -0.0777202 0.5574159), wk = 0.0029674 k( 73) = ( 0.5000000 -0.0666173 0.5652669), wk = 0.0029674 k( 74) = ( 0.5000000 -0.0555144 0.5731178), wk = 0.0029674 k( 75) = ( 0.5000000 -0.0444116 0.5809687), wk = 0.0029674 k( 76) = ( 0.5000000 -0.0333087 0.5888197), wk = 0.0029674 k( 77) = ( 0.5000000 -0.0222058 0.5966706), wk = 0.0029674 k( 78) = ( 0.5000000 -0.0111029 0.6045215), wk = 0.0029674 k( 79) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0029674 k( 80) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0029674 k( 81) = ( 0.4930556 0.0120281 0.6123724), wk = 0.0029674 k( 82) = ( 0.4861111 0.0240563 0.6123724), wk = 0.0029674 k( 83) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0029674 k( 84) = ( 0.4722222 0.0481125 0.6123724), wk = 0.0029674 k( 85) = ( 0.4652778 0.0601406 0.6123724), wk = 0.0029674 k( 86) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0029674 k( 87) = ( 0.4513889 0.0841969 0.6123724), wk = 0.0029674 k( 88) = ( 0.4444444 0.0962251 0.6123724), wk = 0.0029674 k( 89) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0029674 k( 90) = ( 0.4305556 0.1202813 0.6123724), wk = 0.0029674 k( 91) = ( 0.4236111 0.1323094 0.6123724), wk = 0.0029674 k( 92) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0029674 k( 93) = ( 0.4097222 0.1563657 0.6123724), wk = 0.0029674 k( 94) = ( 0.4027778 0.1683938 0.6123724), wk = 0.0029674 k( 95) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0029674 k( 96) = ( 0.3888889 0.1924501 0.6123724), wk = 0.0029674 k( 97) = ( 0.3819444 0.2044782 0.6123724), wk = 0.0029674 k( 98) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029674 k( 99) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029674 k( 100) = ( 0.3680556 0.2124970 0.6010322), wk = 0.0029674 k( 101) = ( 0.3611111 0.2084876 0.5896920), wk = 0.0029674 k( 102) = ( 0.3541667 0.2044782 0.5783517), wk = 0.0029674 k( 103) = ( 0.3472222 0.2004688 0.5670115), wk = 0.0029674 k( 104) = ( 0.3402778 0.1964595 0.5556713), wk = 0.0029674 k( 105) = ( 0.3333333 0.1924501 0.5443311), wk = 0.0029674 k( 106) = ( 0.3263889 0.1884407 0.5329908), wk = 0.0029674 k( 107) = ( 0.3194444 0.1844313 0.5216506), wk = 0.0029674 k( 108) = ( 0.3125000 0.1804220 0.5103104), wk = 0.0029674 k( 109) = ( 0.3055556 0.1764126 0.4989701), wk = 0.0029674 k( 110) = ( 0.2986111 0.1724032 0.4876299), wk = 0.0029674 k( 111) = ( 0.2916667 0.1683938 0.4762897), wk = 0.0029674 k( 112) = ( 0.2847222 0.1643845 0.4649494), wk = 0.0029674 k( 113) = ( 0.2777778 0.1603751 0.4536092), wk = 0.0029674 k( 114) = ( 0.2708333 0.1563657 0.4422690), wk = 0.0029674 k( 115) = ( 0.2638889 0.1523563 0.4309288), wk = 0.0029674 k( 116) = ( 0.2569444 0.1483469 0.4195885), wk = 0.0029674 k( 117) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0029674 k( 118) = ( 0.2430556 0.1403282 0.3969081), wk = 0.0029674 k( 119) = ( 0.2361111 0.1363188 0.3855678), wk = 0.0029674 k( 120) = ( 0.2291667 0.1323094 0.3742276), wk = 0.0029674 k( 121) = ( 0.2222222 0.1283001 0.3628874), wk = 0.0029674 k( 122) = ( 0.2152778 0.1242907 0.3515471), wk = 0.0029674 k( 123) = ( 0.2083333 0.1202813 0.3402069), wk = 0.0029674 k( 124) = ( 0.2013889 0.1162719 0.3288667), wk = 0.0029674 k( 125) = ( 0.1944444 0.1122625 0.3175265), wk = 0.0029674 k( 126) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0029674 k( 127) = ( 0.1805556 0.1042438 0.2948460), wk = 0.0029674 k( 128) = ( 0.1736111 0.1002344 0.2835058), wk = 0.0029674 k( 129) = ( 0.1666667 0.0962250 0.2721655), wk = 0.0029674 k( 130) = ( 0.1597222 0.0922157 0.2608253), wk = 0.0029674 k( 131) = ( 0.1527778 0.0882063 0.2494851), wk = 0.0029674 k( 132) = ( 0.1458333 0.0841969 0.2381448), wk = 0.0029674 k( 133) = ( 0.1388889 0.0801875 0.2268046), wk = 0.0029674 k( 134) = ( 0.1319444 0.0761782 0.2154644), wk = 0.0029674 k( 135) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0029674 k( 136) = ( 0.1180556 0.0681594 0.1927839), wk = 0.0029674 k( 137) = ( 0.1111111 0.0641500 0.1814437), wk = 0.0029674 k( 138) = ( 0.1041667 0.0601407 0.1701034), wk = 0.0029674 k( 139) = ( 0.0972222 0.0561313 0.1587632), wk = 0.0029674 k( 140) = ( 0.0902778 0.0521219 0.1474230), wk = 0.0029674 k( 141) = ( 0.0833333 0.0481125 0.1360828), wk = 0.0029674 k( 142) = ( 0.0763889 0.0441031 0.1247425), wk = 0.0029674 k( 143) = ( 0.0694444 0.0400938 0.1134023), wk = 0.0029674 k( 144) = ( 0.0625000 0.0360844 0.1020621), wk = 0.0029674 k( 145) = ( 0.0555556 0.0320750 0.0907218), wk = 0.0029674 k( 146) = ( 0.0486111 0.0280656 0.0793816), wk = 0.0029674 k( 147) = ( 0.0416667 0.0240563 0.0680414), wk = 0.0029674 k( 148) = ( 0.0347222 0.0200469 0.0567011), wk = 0.0029674 k( 149) = ( 0.0277778 0.0160375 0.0453609), wk = 0.0029674 k( 150) = ( 0.0208333 0.0120281 0.0340207), wk = 0.0029674 k( 151) = ( 0.0138889 0.0080188 0.0226805), wk = 0.0029674 k( 152) = ( 0.0069444 0.0040094 0.0113402), wk = 0.0029674 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 155) = ( 0.0113636 0.0065608 0.0046392), wk = 0.0029674 k( 156) = ( 0.0227273 0.0131216 0.0092784), wk = 0.0029674 k( 157) = ( 0.0340909 0.0196824 0.0139176), wk = 0.0029674 k( 158) = ( 0.0454546 0.0262432 0.0185567), wk = 0.0029674 k( 159) = ( 0.0568182 0.0328040 0.0231959), wk = 0.0029674 k( 160) = ( 0.0681818 0.0393648 0.0278351), wk = 0.0029674 k( 161) = ( 0.0795455 0.0459256 0.0324743), wk = 0.0029674 k( 162) = ( 0.0909091 0.0524864 0.0371135), wk = 0.0029674 k( 163) = ( 0.1022727 0.0590472 0.0417527), wk = 0.0029674 k( 164) = ( 0.1136364 0.0656080 0.0463918), wk = 0.0029674 k( 165) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0029674 k( 166) = ( 0.1363636 0.0787296 0.0556702), wk = 0.0029674 k( 167) = ( 0.1477273 0.0852904 0.0603094), wk = 0.0029674 k( 168) = ( 0.1590909 0.0918512 0.0649486), wk = 0.0029674 k( 169) = ( 0.1704546 0.0984120 0.0695878), wk = 0.0029674 k( 170) = ( 0.1818182 0.1049728 0.0742270), wk = 0.0029674 k( 171) = ( 0.1931818 0.1115336 0.0788661), wk = 0.0029674 k( 172) = ( 0.2045454 0.1180944 0.0835053), wk = 0.0029674 k( 173) = ( 0.2159091 0.1246552 0.0881445), wk = 0.0029674 k( 174) = ( 0.2272727 0.1312160 0.0927837), wk = 0.0029674 k( 175) = ( 0.2386364 0.1377768 0.0974229), wk = 0.0029674 k( 176) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0029674 k( 177) = ( 0.2613636 0.1508984 0.1067013), wk = 0.0029674 k( 178) = ( 0.2727273 0.1574592 0.1113404), wk = 0.0029674 k( 179) = ( 0.2840909 0.1640200 0.1159796), wk = 0.0029674 k( 180) = ( 0.2954545 0.1705808 0.1206188), wk = 0.0029674 k( 181) = ( 0.3068182 0.1771416 0.1252580), wk = 0.0029674 k( 182) = ( 0.3181818 0.1837024 0.1298972), wk = 0.0029674 k( 183) = ( 0.3295455 0.1902632 0.1345364), wk = 0.0029674 k( 184) = ( 0.3409091 0.1968240 0.1391756), wk = 0.0029674 k( 185) = ( 0.3522727 0.2033848 0.1438147), wk = 0.0029674 k( 186) = ( 0.3636364 0.2099456 0.1484539), wk = 0.0029674 k( 187) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0029674 k( 188) = ( 0.3863636 0.2230672 0.1577323), wk = 0.0029674 k( 189) = ( 0.3977273 0.2296279 0.1623715), wk = 0.0029674 k( 190) = ( 0.4090909 0.2361887 0.1670107), wk = 0.0029674 k( 191) = ( 0.4204545 0.2427495 0.1716499), wk = 0.0029674 k( 192) = ( 0.4318182 0.2493103 0.1762890), wk = 0.0029674 k( 193) = ( 0.4431818 0.2558711 0.1809282), wk = 0.0029674 k( 194) = ( 0.4545455 0.2624319 0.1855674), wk = 0.0029674 k( 195) = ( 0.4659091 0.2689927 0.1902066), wk = 0.0029674 k( 196) = ( 0.4772727 0.2755535 0.1948458), wk = 0.0029674 k( 197) = ( 0.4886364 0.2821143 0.1994850), wk = 0.0029674 k( 198) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029674 k( 199) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029674 k( 200) = ( 0.5040323 0.2770350 0.2107088), wk = 0.0029674 k( 201) = ( 0.5080645 0.2653949 0.2172934), wk = 0.0029674 k( 202) = ( 0.5120968 0.2537548 0.2238781), wk = 0.0029674 k( 203) = ( 0.5161290 0.2421146 0.2304627), wk = 0.0029674 k( 204) = ( 0.5201613 0.2304745 0.2370474), wk = 0.0029674 k( 205) = ( 0.5241936 0.2188344 0.2436320), wk = 0.0029674 k( 206) = ( 0.5282258 0.2071943 0.2502167), wk = 0.0029674 k( 207) = ( 0.5322581 0.1955541 0.2568013), wk = 0.0029674 k( 208) = ( 0.5362903 0.1839140 0.2633860), wk = 0.0029674 k( 209) = ( 0.5403226 0.1722739 0.2699706), wk = 0.0029674 k( 210) = ( 0.5443548 0.1606337 0.2765553), wk = 0.0029674 k( 211) = ( 0.5483871 0.1489936 0.2831399), wk = 0.0029674 k( 212) = ( 0.5524193 0.1373535 0.2897246), wk = 0.0029674 k( 213) = ( 0.5564516 0.1257134 0.2963092), wk = 0.0029674 k( 214) = ( 0.5604839 0.1140732 0.3028939), wk = 0.0029674 k( 215) = ( 0.5645161 0.1024331 0.3094785), wk = 0.0029674 k( 216) = ( 0.5685484 0.0907930 0.3160632), wk = 0.0029674 k( 217) = ( 0.5725807 0.0791529 0.3226478), wk = 0.0029674 k( 218) = ( 0.5766129 0.0675127 0.3292325), wk = 0.0029674 k( 219) = ( 0.5806452 0.0558726 0.3358171), wk = 0.0029674 k( 220) = ( 0.5846774 0.0442325 0.3424018), wk = 0.0029674 k( 221) = ( 0.5887097 0.0325924 0.3489864), wk = 0.0029674 k( 222) = ( 0.5927419 0.0209522 0.3555711), wk = 0.0029674 k( 223) = ( 0.5967742 0.0093121 0.3621557), wk = 0.0029674 k( 224) = ( 0.6008064 -0.0023280 0.3687404), wk = 0.0029674 k( 225) = ( 0.6048387 -0.0139682 0.3753250), wk = 0.0029674 k( 226) = ( 0.6088710 -0.0256083 0.3819097), wk = 0.0029674 k( 227) = ( 0.6129032 -0.0372484 0.3884943), wk = 0.0029674 k( 228) = ( 0.6169355 -0.0488885 0.3950790), wk = 0.0029674 k( 229) = ( 0.6209677 -0.0605287 0.4016636), wk = 0.0029674 k( 230) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029674 k( 231) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029674 k( 232) = ( 0.6180556 -0.0681594 0.4195885), wk = 0.0029674 k( 233) = ( 0.6111111 -0.0641500 0.4309288), wk = 0.0029674 k( 234) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0029674 k( 235) = ( 0.5972222 -0.0561313 0.4536092), wk = 0.0029674 k( 236) = ( 0.5902778 -0.0521219 0.4649494), wk = 0.0029674 k( 237) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0029674 k( 238) = ( 0.5763889 -0.0441031 0.4876299), wk = 0.0029674 k( 239) = ( 0.5694444 -0.0400938 0.4989701), wk = 0.0029674 k( 240) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0029674 k( 241) = ( 0.5555556 -0.0320750 0.5216506), wk = 0.0029674 k( 242) = ( 0.5486111 -0.0280656 0.5329908), wk = 0.0029674 k( 243) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0029674 k( 244) = ( 0.5347222 -0.0200469 0.5556713), wk = 0.0029674 k( 245) = ( 0.5277778 -0.0160375 0.5670115), wk = 0.0029674 k( 246) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0029674 k( 247) = ( 0.5138889 -0.0080188 0.5896920), wk = 0.0029674 k( 248) = ( 0.5069444 -0.0040094 0.6010322), wk = 0.0029674 k( 249) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0029674 k( 250) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0029674 k( 251) = ( 0.5000000 0.0080187 0.6010322), wk = 0.0029674 k( 252) = ( 0.5000000 0.0160375 0.5896920), wk = 0.0029674 k( 253) = ( 0.5000000 0.0240563 0.5783518), wk = 0.0029674 k( 254) = ( 0.5000000 0.0320750 0.5670115), wk = 0.0029674 k( 255) = ( 0.5000000 0.0400938 0.5556713), wk = 0.0029674 k( 256) = ( 0.5000000 0.0481125 0.5443310), wk = 0.0029674 k( 257) = ( 0.5000000 0.0561313 0.5329908), wk = 0.0029674 k( 258) = ( 0.5000000 0.0641500 0.5216506), wk = 0.0029674 k( 259) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0029674 k( 260) = ( 0.5000000 0.0801875 0.4989701), wk = 0.0029674 k( 261) = ( 0.5000000 0.0882063 0.4876299), wk = 0.0029674 k( 262) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0029674 k( 263) = ( 0.5000000 0.1042438 0.4649494), wk = 0.0029674 k( 264) = ( 0.5000000 0.1122625 0.4536092), wk = 0.0029674 k( 265) = ( 0.5000000 0.1202813 0.4422690), wk = 0.0029674 k( 266) = ( 0.5000000 0.1283001 0.4309288), wk = 0.0029674 k( 267) = ( 0.5000000 0.1363188 0.4195885), wk = 0.0029674 k( 268) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0029674 k( 269) = ( 0.5000000 0.1523563 0.3969081), wk = 0.0029674 k( 270) = ( 0.5000000 0.1603751 0.3855678), wk = 0.0029674 k( 271) = ( 0.5000000 0.1683938 0.3742276), wk = 0.0029674 k( 272) = ( 0.5000000 0.1764126 0.3628874), wk = 0.0029674 k( 273) = ( 0.5000000 0.1844313 0.3515471), wk = 0.0029674 k( 274) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0029674 k( 275) = ( 0.5000000 0.2004688 0.3288667), wk = 0.0029674 k( 276) = ( 0.5000000 0.2084876 0.3175264), wk = 0.0029674 k( 277) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0029674 k( 278) = ( 0.5000000 0.2245251 0.2948460), wk = 0.0029674 k( 279) = ( 0.5000000 0.2325439 0.2835058), wk = 0.0029674 k( 280) = ( 0.5000000 0.2405626 0.2721655), wk = 0.0029674 k( 281) = ( 0.5000000 0.2485814 0.2608253), wk = 0.0029674 k( 282) = ( 0.5000000 0.2566001 0.2494851), wk = 0.0029674 k( 283) = ( 0.5000000 0.2646189 0.2381448), wk = 0.0029674 k( 284) = ( 0.5000000 0.2726376 0.2268046), wk = 0.0029674 k( 285) = ( 0.5000000 0.2806564 0.2154644), wk = 0.0029674 k( 286) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029674 k( 287) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029674 k( 288) = ( 0.4959677 0.2863471 0.2172935), wk = 0.0029674 k( 289) = ( 0.4919355 0.2840191 0.2304627), wk = 0.0029674 k( 290) = ( 0.4879032 0.2816911 0.2436320), wk = 0.0029674 k( 291) = ( 0.4838710 0.2793630 0.2568013), wk = 0.0029674 k( 292) = ( 0.4798387 0.2770350 0.2699706), wk = 0.0029674 k( 293) = ( 0.4758064 0.2747070 0.2831399), wk = 0.0029674 k( 294) = ( 0.4717742 0.2723790 0.2963092), wk = 0.0029674 k( 295) = ( 0.4677419 0.2700509 0.3094785), wk = 0.0029674 k( 296) = ( 0.4637097 0.2677229 0.3226478), wk = 0.0029674 k( 297) = ( 0.4596774 0.2653949 0.3358171), wk = 0.0029674 k( 298) = ( 0.4556452 0.2630669 0.3489864), wk = 0.0029674 k( 299) = ( 0.4516129 0.2607388 0.3621557), wk = 0.0029674 k( 300) = ( 0.4475807 0.2584108 0.3753250), wk = 0.0029674 k( 301) = ( 0.4435484 0.2560828 0.3884943), wk = 0.0029674 k( 302) = ( 0.4395161 0.2537548 0.4016636), wk = 0.0029674 k( 303) = ( 0.4354839 0.2514267 0.4148329), wk = 0.0029674 k( 304) = ( 0.4314516 0.2490987 0.4280022), wk = 0.0029674 k( 305) = ( 0.4274193 0.2467707 0.4411715), wk = 0.0029674 k( 306) = ( 0.4233871 0.2444427 0.4543408), wk = 0.0029674 k( 307) = ( 0.4193548 0.2421146 0.4675101), wk = 0.0029674 k( 308) = ( 0.4153226 0.2397866 0.4806794), wk = 0.0029674 k( 309) = ( 0.4112903 0.2374586 0.4938487), wk = 0.0029674 k( 310) = ( 0.4072581 0.2351306 0.5070180), wk = 0.0029674 k( 311) = ( 0.4032258 0.2328025 0.5201873), wk = 0.0029674 k( 312) = ( 0.3991936 0.2304745 0.5333566), wk = 0.0029674 k( 313) = ( 0.3951613 0.2281465 0.5465259), wk = 0.0029674 k( 314) = ( 0.3911290 0.2258185 0.5596952), wk = 0.0029674 k( 315) = ( 0.3870968 0.2234904 0.5728645), wk = 0.0029674 k( 316) = ( 0.3830645 0.2211624 0.5860338), wk = 0.0029674 k( 317) = ( 0.3790323 0.2188344 0.5992031), wk = 0.0029674 k( 318) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029674 k( 319) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029674 k( 320) = ( 0.6180556 -0.0841969 0.4082483), wk = 0.0029674 k( 321) = ( 0.6111111 -0.0962250 0.4082483), wk = 0.0029674 k( 322) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0029674 k( 323) = ( 0.5972222 -0.1202813 0.4082483), wk = 0.0029674 k( 324) = ( 0.5902778 -0.1323094 0.4082483), wk = 0.0029674 k( 325) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0029674 k( 326) = ( 0.5763889 -0.1563657 0.4082483), wk = 0.0029674 k( 327) = ( 0.5694444 -0.1683938 0.4082483), wk = 0.0029674 k( 328) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0029674 k( 329) = ( 0.5555556 -0.1924501 0.4082483), wk = 0.0029674 k( 330) = ( 0.5486111 -0.2044782 0.4082483), wk = 0.0029674 k( 331) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0029674 k( 332) = ( 0.5347222 -0.2285345 0.4082483), wk = 0.0029674 k( 333) = ( 0.5277778 -0.2405626 0.4082483), wk = 0.0029674 k( 334) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0029674 k( 335) = ( 0.5138889 -0.2646189 0.4082483), wk = 0.0029674 k( 336) = ( 0.5069444 -0.2766470 0.4082483), wk = 0.0029674 k( 337) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029674 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 2) = ( 0.0098039 0.0000000 0.0098039), wk = 0.0029674 k( 3) = ( 0.0196078 0.0000000 0.0196078), wk = 0.0029674 k( 4) = ( 0.0294118 0.0000000 0.0294118), wk = 0.0029674 k( 5) = ( 0.0392157 0.0000000 0.0392157), wk = 0.0029674 k( 6) = ( 0.0490196 -0.0000000 0.0490196), wk = 0.0029674 k( 7) = ( 0.0588235 -0.0000000 0.0588235), wk = 0.0029674 k( 8) = ( 0.0686275 0.0000000 0.0686275), wk = 0.0029674 k( 9) = ( 0.0784314 0.0000000 0.0784314), wk = 0.0029674 k( 10) = ( 0.0882353 0.0000000 0.0882353), wk = 0.0029674 k( 11) = ( 0.0980392 -0.0000000 0.0980392), wk = 0.0029674 k( 12) = ( 0.1078431 0.0000000 0.1078431), wk = 0.0029674 k( 13) = ( 0.1176471 -0.0000000 0.1176471), wk = 0.0029674 k( 14) = ( 0.1274510 0.0000000 0.1274510), wk = 0.0029674 k( 15) = ( 0.1372549 0.0000000 0.1372549), wk = 0.0029674 k( 16) = ( 0.1470588 0.0000000 0.1470588), wk = 0.0029674 k( 17) = ( 0.1568627 0.0000000 0.1568627), wk = 0.0029674 k( 18) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0029674 k( 19) = ( 0.1764706 0.0000000 0.1764706), wk = 0.0029674 k( 20) = ( 0.1862745 0.0000000 0.1862745), wk = 0.0029674 k( 21) = ( 0.1960784 -0.0000000 0.1960784), wk = 0.0029674 k( 22) = ( 0.2058823 0.0000000 0.2058823), wk = 0.0029674 k( 23) = ( 0.2156863 0.0000000 0.2156863), wk = 0.0029674 k( 24) = ( 0.2254902 -0.0000000 0.2254902), wk = 0.0029674 k( 25) = ( 0.2352941 -0.0000000 0.2352941), wk = 0.0029674 k( 26) = ( 0.2450980 -0.0000000 0.2450980), wk = 0.0029674 k( 27) = ( 0.2549020 0.0000000 0.2549020), wk = 0.0029674 k( 28) = ( 0.2647059 0.0000000 0.2647059), wk = 0.0029674 k( 29) = ( 0.2745098 0.0000000 0.2745098), wk = 0.0029674 k( 30) = ( 0.2843137 0.0000000 0.2843137), wk = 0.0029674 k( 31) = ( 0.2941177 0.0000000 0.2941177), wk = 0.0029674 k( 32) = ( 0.3039216 0.0000000 0.3039216), wk = 0.0029674 k( 33) = ( 0.3137255 0.0000000 0.3137255), wk = 0.0029674 k( 34) = ( 0.3235294 0.0000000 0.3235294), wk = 0.0029674 k( 35) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0029674 k( 36) = ( 0.3431373 0.0000000 0.3431373), wk = 0.0029674 k( 37) = ( 0.3529412 0.0000000 0.3529412), wk = 0.0029674 k( 38) = ( 0.3627451 0.0000000 0.3627451), wk = 0.0029674 k( 39) = ( 0.3725490 0.0000000 0.3725490), wk = 0.0029674 k( 40) = ( 0.3823529 -0.0000000 0.3823529), wk = 0.0029674 k( 41) = ( 0.3921569 -0.0000000 0.3921569), wk = 0.0029674 k( 42) = ( 0.4019608 -0.0000000 0.4019608), wk = 0.0029674 k( 43) = ( 0.4117647 -0.0000000 0.4117647), wk = 0.0029674 k( 44) = ( 0.4215686 0.0000000 0.4215686), wk = 0.0029674 k( 45) = ( 0.4313726 -0.0000000 0.4313725), wk = 0.0029674 k( 46) = ( 0.4411765 0.0000000 0.4411765), wk = 0.0029674 k( 47) = ( 0.4509804 0.0000000 0.4509804), wk = 0.0029674 k( 48) = ( 0.4607843 0.0000000 0.4607843), wk = 0.0029674 k( 49) = ( 0.4705882 -0.0000000 0.4705882), wk = 0.0029674 k( 50) = ( 0.4803922 0.0000000 0.4803922), wk = 0.0029674 k( 51) = ( 0.4901961 -0.0000000 0.4901961), wk = 0.0029674 k( 52) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029674 k( 53) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029674 k( 54) = ( 0.5000000 0.0096154 0.5096154), wk = 0.0029674 k( 55) = ( 0.5000000 0.0192308 0.5192308), wk = 0.0029674 k( 56) = ( 0.5000000 0.0288461 0.5288462), wk = 0.0029674 k( 57) = ( 0.5000000 0.0384615 0.5384615), wk = 0.0029674 k( 58) = ( 0.5000000 0.0480769 0.5480769), wk = 0.0029674 k( 59) = ( 0.5000000 0.0576923 0.5576923), wk = 0.0029674 k( 60) = ( 0.5000000 0.0673077 0.5673077), wk = 0.0029674 k( 61) = ( 0.5000000 0.0769231 0.5769231), wk = 0.0029674 k( 62) = ( 0.5000000 0.0865385 0.5865385), wk = 0.0029674 k( 63) = ( 0.5000000 0.0961538 0.5961538), wk = 0.0029674 k( 64) = ( 0.5000000 0.1057692 0.6057692), wk = 0.0029674 k( 65) = ( 0.5000000 0.1153846 0.6153846), wk = 0.0029674 k( 66) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0029674 k( 67) = ( 0.5000000 0.1346154 0.6346154), wk = 0.0029674 k( 68) = ( 0.5000000 0.1442308 0.6442308), wk = 0.0029674 k( 69) = ( 0.5000000 0.1538461 0.6538462), wk = 0.0029674 k( 70) = ( 0.5000000 0.1634615 0.6634615), wk = 0.0029674 k( 71) = ( 0.5000000 0.1730769 0.6730769), wk = 0.0029674 k( 72) = ( 0.5000000 0.1826923 0.6826923), wk = 0.0029674 k( 73) = ( 0.5000000 0.1923077 0.6923077), wk = 0.0029674 k( 74) = ( 0.5000000 0.2019231 0.7019231), wk = 0.0029674 k( 75) = ( 0.5000000 0.2115385 0.7115385), wk = 0.0029674 k( 76) = ( 0.5000000 0.2211538 0.7211538), wk = 0.0029674 k( 77) = ( 0.5000000 0.2307692 0.7307692), wk = 0.0029674 k( 78) = ( 0.5000000 0.2403846 0.7403846), wk = 0.0029674 k( 79) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029674 k( 80) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029674 k( 81) = ( 0.4930556 0.2569444 0.7500000), wk = 0.0029674 k( 82) = ( 0.4861111 0.2638889 0.7500000), wk = 0.0029674 k( 83) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0029674 k( 84) = ( 0.4722222 0.2777778 0.7500000), wk = 0.0029674 k( 85) = ( 0.4652778 0.2847222 0.7500000), wk = 0.0029674 k( 86) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0029674 k( 87) = ( 0.4513889 0.2986111 0.7500000), wk = 0.0029674 k( 88) = ( 0.4444444 0.3055556 0.7500000), wk = 0.0029674 k( 89) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0029674 k( 90) = ( 0.4305556 0.3194444 0.7500000), wk = 0.0029674 k( 91) = ( 0.4236111 0.3263889 0.7500000), wk = 0.0029674 k( 92) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0029674 k( 93) = ( 0.4097222 0.3402778 0.7500000), wk = 0.0029674 k( 94) = ( 0.4027778 0.3472222 0.7500000), wk = 0.0029674 k( 95) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0029674 k( 96) = ( 0.3888889 0.3611111 0.7500000), wk = 0.0029674 k( 97) = ( 0.3819444 0.3680556 0.7500000), wk = 0.0029674 k( 98) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029674 k( 99) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029674 k( 100) = ( 0.3680556 0.3680556 0.7361111), wk = 0.0029674 k( 101) = ( 0.3611111 0.3611111 0.7222222), wk = 0.0029674 k( 102) = ( 0.3541667 0.3541667 0.7083333), wk = 0.0029674 k( 103) = ( 0.3472222 0.3472222 0.6944444), wk = 0.0029674 k( 104) = ( 0.3402778 0.3402778 0.6805556), wk = 0.0029674 k( 105) = ( 0.3333333 0.3333333 0.6666667), wk = 0.0029674 k( 106) = ( 0.3263889 0.3263889 0.6527778), wk = 0.0029674 k( 107) = ( 0.3194444 0.3194444 0.6388889), wk = 0.0029674 k( 108) = ( 0.3125000 0.3125000 0.6250000), wk = 0.0029674 k( 109) = ( 0.3055556 0.3055556 0.6111111), wk = 0.0029674 k( 110) = ( 0.2986111 0.2986111 0.5972222), wk = 0.0029674 k( 111) = ( 0.2916667 0.2916667 0.5833333), wk = 0.0029674 k( 112) = ( 0.2847222 0.2847222 0.5694444), wk = 0.0029674 k( 113) = ( 0.2777778 0.2777778 0.5555556), wk = 0.0029674 k( 114) = ( 0.2708333 0.2708333 0.5416667), wk = 0.0029674 k( 115) = ( 0.2638889 0.2638889 0.5277778), wk = 0.0029674 k( 116) = ( 0.2569444 0.2569444 0.5138889), wk = 0.0029674 k( 117) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0029674 k( 118) = ( 0.2430556 0.2430556 0.4861111), wk = 0.0029674 k( 119) = ( 0.2361111 0.2361111 0.4722222), wk = 0.0029674 k( 120) = ( 0.2291667 0.2291667 0.4583333), wk = 0.0029674 k( 121) = ( 0.2222222 0.2222222 0.4444444), wk = 0.0029674 k( 122) = ( 0.2152778 0.2152778 0.4305556), wk = 0.0029674 k( 123) = ( 0.2083333 0.2083333 0.4166667), wk = 0.0029674 k( 124) = ( 0.2013889 0.2013889 0.4027778), wk = 0.0029674 k( 125) = ( 0.1944444 0.1944444 0.3888889), wk = 0.0029674 k( 126) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0029674 k( 127) = ( 0.1805556 0.1805556 0.3611111), wk = 0.0029674 k( 128) = ( 0.1736111 0.1736111 0.3472222), wk = 0.0029674 k( 129) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0029674 k( 130) = ( 0.1597222 0.1597222 0.3194444), wk = 0.0029674 k( 131) = ( 0.1527778 0.1527778 0.3055556), wk = 0.0029674 k( 132) = ( 0.1458333 0.1458333 0.2916667), wk = 0.0029674 k( 133) = ( 0.1388889 0.1388889 0.2777778), wk = 0.0029674 k( 134) = ( 0.1319444 0.1319444 0.2638889), wk = 0.0029674 k( 135) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0029674 k( 136) = ( 0.1180556 0.1180556 0.2361111), wk = 0.0029674 k( 137) = ( 0.1111111 0.1111111 0.2222222), wk = 0.0029674 k( 138) = ( 0.1041667 0.1041667 0.2083333), wk = 0.0029674 k( 139) = ( 0.0972222 0.0972222 0.1944444), wk = 0.0029674 k( 140) = ( 0.0902778 0.0902778 0.1805556), wk = 0.0029674 k( 141) = ( 0.0833333 0.0833333 0.1666667), wk = 0.0029674 k( 142) = ( 0.0763889 0.0763889 0.1527778), wk = 0.0029674 k( 143) = ( 0.0694444 0.0694444 0.1388889), wk = 0.0029674 k( 144) = ( 0.0625000 0.0625000 0.1250000), wk = 0.0029674 k( 145) = ( 0.0555556 0.0555556 0.1111111), wk = 0.0029674 k( 146) = ( 0.0486111 0.0486111 0.0972222), wk = 0.0029674 k( 147) = ( 0.0416667 0.0416667 0.0833333), wk = 0.0029674 k( 148) = ( 0.0347222 0.0347222 0.0694444), wk = 0.0029674 k( 149) = ( 0.0277778 0.0277778 0.0555556), wk = 0.0029674 k( 150) = ( 0.0208333 0.0208333 0.0416667), wk = 0.0029674 k( 151) = ( 0.0138889 0.0138889 0.0277778), wk = 0.0029674 k( 152) = ( 0.0069444 0.0069444 0.0138889), wk = 0.0029674 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 155) = ( 0.0113636 0.0113636 0.0113636), wk = 0.0029674 k( 156) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0029674 k( 157) = ( 0.0340909 0.0340909 0.0340909), wk = 0.0029674 k( 158) = ( 0.0454546 0.0454546 0.0454545), wk = 0.0029674 k( 159) = ( 0.0568182 0.0568182 0.0568182), wk = 0.0029674 k( 160) = ( 0.0681818 0.0681818 0.0681818), wk = 0.0029674 k( 161) = ( 0.0795455 0.0795455 0.0795455), wk = 0.0029674 k( 162) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0029674 k( 163) = ( 0.1022727 0.1022727 0.1022727), wk = 0.0029674 k( 164) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0029674 k( 165) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0029674 k( 166) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0029674 k( 167) = ( 0.1477273 0.1477273 0.1477273), wk = 0.0029674 k( 168) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0029674 k( 169) = ( 0.1704546 0.1704546 0.1704546), wk = 0.0029674 k( 170) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0029674 k( 171) = ( 0.1931818 0.1931818 0.1931818), wk = 0.0029674 k( 172) = ( 0.2045454 0.2045454 0.2045455), wk = 0.0029674 k( 173) = ( 0.2159091 0.2159091 0.2159091), wk = 0.0029674 k( 174) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0029674 k( 175) = ( 0.2386364 0.2386364 0.2386364), wk = 0.0029674 k( 176) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029674 k( 177) = ( 0.2613636 0.2613636 0.2613636), wk = 0.0029674 k( 178) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0029674 k( 179) = ( 0.2840909 0.2840909 0.2840909), wk = 0.0029674 k( 180) = ( 0.2954545 0.2954545 0.2954545), wk = 0.0029674 k( 181) = ( 0.3068182 0.3068182 0.3068182), wk = 0.0029674 k( 182) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0029674 k( 183) = ( 0.3295455 0.3295455 0.3295455), wk = 0.0029674 k( 184) = ( 0.3409091 0.3409091 0.3409091), wk = 0.0029674 k( 185) = ( 0.3522727 0.3522727 0.3522727), wk = 0.0029674 k( 186) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0029674 k( 187) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0029674 k( 188) = ( 0.3863636 0.3863636 0.3863636), wk = 0.0029674 k( 189) = ( 0.3977273 0.3977273 0.3977273), wk = 0.0029674 k( 190) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0029674 k( 191) = ( 0.4204545 0.4204545 0.4204545), wk = 0.0029674 k( 192) = ( 0.4318182 0.4318182 0.4318182), wk = 0.0029674 k( 193) = ( 0.4431818 0.4431818 0.4431818), wk = 0.0029674 k( 194) = ( 0.4545455 0.4545455 0.4545455), wk = 0.0029674 k( 195) = ( 0.4659091 0.4659091 0.4659091), wk = 0.0029674 k( 196) = ( 0.4772727 0.4772727 0.4772727), wk = 0.0029674 k( 197) = ( 0.4886364 0.4886364 0.4886364), wk = 0.0029674 k( 198) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 199) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 200) = ( 0.5040323 0.4919355 0.5040323), wk = 0.0029674 k( 201) = ( 0.5080645 0.4838710 0.5080645), wk = 0.0029674 k( 202) = ( 0.5120968 0.4758064 0.5120968), wk = 0.0029674 k( 203) = ( 0.5161290 0.4677419 0.5161290), wk = 0.0029674 k( 204) = ( 0.5201613 0.4596774 0.5201613), wk = 0.0029674 k( 205) = ( 0.5241936 0.4516129 0.5241935), wk = 0.0029674 k( 206) = ( 0.5282258 0.4435484 0.5282258), wk = 0.0029674 k( 207) = ( 0.5322581 0.4354839 0.5322581), wk = 0.0029674 k( 208) = ( 0.5362903 0.4274193 0.5362903), wk = 0.0029674 k( 209) = ( 0.5403226 0.4193548 0.5403226), wk = 0.0029674 k( 210) = ( 0.5443548 0.4112903 0.5443548), wk = 0.0029674 k( 211) = ( 0.5483871 0.4032258 0.5483871), wk = 0.0029674 k( 212) = ( 0.5524193 0.3951613 0.5524193), wk = 0.0029674 k( 213) = ( 0.5564516 0.3870968 0.5564516), wk = 0.0029674 k( 214) = ( 0.5604839 0.3790323 0.5604839), wk = 0.0029674 k( 215) = ( 0.5645161 0.3709677 0.5645161), wk = 0.0029674 k( 216) = ( 0.5685484 0.3629032 0.5685484), wk = 0.0029674 k( 217) = ( 0.5725807 0.3548387 0.5725806), wk = 0.0029674 k( 218) = ( 0.5766129 0.3467742 0.5766129), wk = 0.0029674 k( 219) = ( 0.5806452 0.3387097 0.5806452), wk = 0.0029674 k( 220) = ( 0.5846774 0.3306452 0.5846774), wk = 0.0029674 k( 221) = ( 0.5887097 0.3225807 0.5887097), wk = 0.0029674 k( 222) = ( 0.5927419 0.3145161 0.5927419), wk = 0.0029674 k( 223) = ( 0.5967742 0.3064516 0.5967742), wk = 0.0029674 k( 224) = ( 0.6008064 0.2983871 0.6008064), wk = 0.0029674 k( 225) = ( 0.6048387 0.2903226 0.6048387), wk = 0.0029674 k( 226) = ( 0.6088710 0.2822581 0.6088710), wk = 0.0029674 k( 227) = ( 0.6129032 0.2741935 0.6129032), wk = 0.0029674 k( 228) = ( 0.6169355 0.2661290 0.6169355), wk = 0.0029674 k( 229) = ( 0.6209677 0.2580645 0.6209677), wk = 0.0029674 k( 230) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029674 k( 231) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029674 k( 232) = ( 0.6180556 0.2500000 0.6319444), wk = 0.0029674 k( 233) = ( 0.6111111 0.2500000 0.6388889), wk = 0.0029674 k( 234) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0029674 k( 235) = ( 0.5972222 0.2500000 0.6527778), wk = 0.0029674 k( 236) = ( 0.5902778 0.2500000 0.6597222), wk = 0.0029674 k( 237) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0029674 k( 238) = ( 0.5763889 0.2500000 0.6736111), wk = 0.0029674 k( 239) = ( 0.5694444 0.2500000 0.6805556), wk = 0.0029674 k( 240) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0029674 k( 241) = ( 0.5555556 0.2500000 0.6944444), wk = 0.0029674 k( 242) = ( 0.5486111 0.2500000 0.7013889), wk = 0.0029674 k( 243) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0029674 k( 244) = ( 0.5347222 0.2500000 0.7152778), wk = 0.0029674 k( 245) = ( 0.5277778 0.2500000 0.7222222), wk = 0.0029674 k( 246) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0029674 k( 247) = ( 0.5138889 0.2500000 0.7361111), wk = 0.0029674 k( 248) = ( 0.5069444 0.2500000 0.7430556), wk = 0.0029674 k( 249) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029674 k( 250) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029674 k( 251) = ( 0.5000000 0.2569444 0.7430556), wk = 0.0029674 k( 252) = ( 0.5000000 0.2638889 0.7361111), wk = 0.0029674 k( 253) = ( 0.5000000 0.2708333 0.7291667), wk = 0.0029674 k( 254) = ( 0.5000000 0.2777778 0.7222222), wk = 0.0029674 k( 255) = ( 0.5000000 0.2847222 0.7152778), wk = 0.0029674 k( 256) = ( 0.5000000 0.2916667 0.7083333), wk = 0.0029674 k( 257) = ( 0.5000000 0.2986111 0.7013889), wk = 0.0029674 k( 258) = ( 0.5000000 0.3055556 0.6944444), wk = 0.0029674 k( 259) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0029674 k( 260) = ( 0.5000000 0.3194444 0.6805556), wk = 0.0029674 k( 261) = ( 0.5000000 0.3263889 0.6736111), wk = 0.0029674 k( 262) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0029674 k( 263) = ( 0.5000000 0.3402778 0.6597222), wk = 0.0029674 k( 264) = ( 0.5000000 0.3472222 0.6527778), wk = 0.0029674 k( 265) = ( 0.5000000 0.3541667 0.6458333), wk = 0.0029674 k( 266) = ( 0.5000000 0.3611111 0.6388889), wk = 0.0029674 k( 267) = ( 0.5000000 0.3680556 0.6319444), wk = 0.0029674 k( 268) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0029674 k( 269) = ( 0.5000000 0.3819444 0.6180556), wk = 0.0029674 k( 270) = ( 0.5000000 0.3888889 0.6111111), wk = 0.0029674 k( 271) = ( 0.5000000 0.3958333 0.6041667), wk = 0.0029674 k( 272) = ( 0.5000000 0.4027778 0.5972222), wk = 0.0029674 k( 273) = ( 0.5000000 0.4097222 0.5902778), wk = 0.0029674 k( 274) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0029674 k( 275) = ( 0.5000000 0.4236111 0.5763889), wk = 0.0029674 k( 276) = ( 0.5000000 0.4305556 0.5694444), wk = 0.0029674 k( 277) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0029674 k( 278) = ( 0.5000000 0.4444444 0.5555556), wk = 0.0029674 k( 279) = ( 0.5000000 0.4513889 0.5486111), wk = 0.0029674 k( 280) = ( 0.5000000 0.4583333 0.5416667), wk = 0.0029674 k( 281) = ( 0.5000000 0.4652778 0.5347222), wk = 0.0029674 k( 282) = ( 0.5000000 0.4722222 0.5277778), wk = 0.0029674 k( 283) = ( 0.5000000 0.4791667 0.5208333), wk = 0.0029674 k( 284) = ( 0.5000000 0.4861111 0.5138889), wk = 0.0029674 k( 285) = ( 0.5000000 0.4930556 0.5069444), wk = 0.0029674 k( 286) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 287) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 288) = ( 0.4959677 0.4959677 0.5080645), wk = 0.0029674 k( 289) = ( 0.4919355 0.4919355 0.5161290), wk = 0.0029674 k( 290) = ( 0.4879032 0.4879032 0.5241936), wk = 0.0029674 k( 291) = ( 0.4838710 0.4838710 0.5322581), wk = 0.0029674 k( 292) = ( 0.4798387 0.4798387 0.5403226), wk = 0.0029674 k( 293) = ( 0.4758064 0.4758064 0.5483871), wk = 0.0029674 k( 294) = ( 0.4717742 0.4717742 0.5564516), wk = 0.0029674 k( 295) = ( 0.4677419 0.4677419 0.5645161), wk = 0.0029674 k( 296) = ( 0.4637097 0.4637097 0.5725806), wk = 0.0029674 k( 297) = ( 0.4596774 0.4596774 0.5806452), wk = 0.0029674 k( 298) = ( 0.4556452 0.4556452 0.5887097), wk = 0.0029674 k( 299) = ( 0.4516129 0.4516129 0.5967742), wk = 0.0029674 k( 300) = ( 0.4475807 0.4475807 0.6048387), wk = 0.0029674 k( 301) = ( 0.4435484 0.4435484 0.6129032), wk = 0.0029674 k( 302) = ( 0.4395161 0.4395161 0.6209677), wk = 0.0029674 k( 303) = ( 0.4354839 0.4354839 0.6290323), wk = 0.0029674 k( 304) = ( 0.4314516 0.4314516 0.6370968), wk = 0.0029674 k( 305) = ( 0.4274193 0.4274193 0.6451613), wk = 0.0029674 k( 306) = ( 0.4233871 0.4233871 0.6532258), wk = 0.0029674 k( 307) = ( 0.4193548 0.4193548 0.6612903), wk = 0.0029674 k( 308) = ( 0.4153226 0.4153226 0.6693548), wk = 0.0029674 k( 309) = ( 0.4112903 0.4112903 0.6774193), wk = 0.0029674 k( 310) = ( 0.4072581 0.4072581 0.6854839), wk = 0.0029674 k( 311) = ( 0.4032258 0.4032258 0.6935484), wk = 0.0029674 k( 312) = ( 0.3991936 0.3991936 0.7016129), wk = 0.0029674 k( 313) = ( 0.3951613 0.3951613 0.7096774), wk = 0.0029674 k( 314) = ( 0.3911290 0.3911290 0.7177419), wk = 0.0029674 k( 315) = ( 0.3870968 0.3870968 0.7258064), wk = 0.0029674 k( 316) = ( 0.3830645 0.3830645 0.7338710), wk = 0.0029674 k( 317) = ( 0.3790323 0.3790323 0.7419355), wk = 0.0029674 k( 318) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029674 k( 319) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029674 k( 320) = ( 0.6180556 0.2361111 0.6180556), wk = 0.0029674 k( 321) = ( 0.6111111 0.2222222 0.6111111), wk = 0.0029674 k( 322) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0029674 k( 323) = ( 0.5972222 0.1944444 0.5972222), wk = 0.0029674 k( 324) = ( 0.5902778 0.1805556 0.5902778), wk = 0.0029674 k( 325) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0029674 k( 326) = ( 0.5763889 0.1527778 0.5763889), wk = 0.0029674 k( 327) = ( 0.5694444 0.1388889 0.5694444), wk = 0.0029674 k( 328) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0029674 k( 329) = ( 0.5555556 0.1111111 0.5555556), wk = 0.0029674 k( 330) = ( 0.5486111 0.0972222 0.5486111), wk = 0.0029674 k( 331) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0029674 k( 332) = ( 0.5347222 0.0694444 0.5347222), wk = 0.0029674 k( 333) = ( 0.5277778 0.0555556 0.5277778), wk = 0.0029674 k( 334) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0029674 k( 335) = ( 0.5138889 0.0277778 0.5138889), wk = 0.0029674 k( 336) = ( 0.5069444 0.0138889 0.5069444), wk = 0.0029674 k( 337) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029674 Dense grid: 68681 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 19195 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 110, 28) NL pseudopotentials 0.06 Mb ( 55, 68) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1432) G-vector shells 0.00 Mb ( 443) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.19 Mb ( 110, 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 : ./CrTe.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 42.1 secs Computing kpt #: 2 total cpu time spent up to now is 42.4 secs Computing kpt #: 3 total cpu time spent up to now is 43.0 secs Computing kpt #: 4 total cpu time spent up to now is 43.4 secs Computing kpt #: 5 total cpu time spent up to now is 43.8 secs Computing kpt #: 6 total cpu time spent up to now is 44.2 secs Computing kpt #: 7 total cpu time spent up to now is 44.6 secs Computing kpt #: 8 total cpu time spent up to now is 45.0 secs Computing kpt #: 9 total cpu time spent up to now is 45.4 secs Computing kpt #: 10 total cpu time spent up to now is 45.8 secs Computing kpt #: 11 total cpu time spent up to now is 46.2 secs Computing kpt #: 12 total cpu time spent up to now is 46.6 secs Computing kpt #: 13 total cpu time spent up to now is 47.0 secs Computing kpt #: 14 total cpu time spent up to now is 47.4 secs Computing kpt #: 15 total cpu time spent up to now is 47.9 secs Computing kpt #: 16 total cpu time spent up to now is 48.3 secs Computing kpt #: 17 total cpu time spent up to now is 48.7 secs Computing kpt #: 18 total cpu time spent up to now is 49.2 secs Computing kpt #: 19 total cpu time spent up to now is 49.7 secs Computing kpt #: 20 total cpu time spent up to now is 50.2 secs Computing kpt #: 21 total cpu time spent up to now is 50.7 secs Computing kpt #: 22 total cpu time spent up to now is 51.2 secs Computing kpt #: 23 total cpu time spent up to now is 51.7 secs Computing kpt #: 24 total cpu time spent up to now is 52.2 secs Computing kpt #: 25 total cpu time spent up to now is 52.7 secs Computing kpt #: 26 total cpu time spent up to now is 53.3 secs Computing kpt #: 27 total cpu time spent up to now is 53.9 secs Computing kpt #: 28 total cpu time spent up to now is 54.8 secs Computing kpt #: 29 total cpu time spent up to now is 55.5 secs Computing kpt #: 30 total cpu time spent up to now is 56.1 secs Computing kpt #: 31 total cpu time spent up to now is 56.6 secs Computing kpt #: 32 total cpu time spent up to now is 57.3 secs Computing kpt #: 33 total cpu time spent up to now is 57.8 secs Computing kpt #: 34 total cpu time spent up to now is 58.2 secs Computing kpt #: 35 total cpu time spent up to now is 58.7 secs Computing kpt #: 36 total cpu time spent up to now is 59.2 secs Computing kpt #: 37 total cpu time spent up to now is 59.6 secs Computing kpt #: 38 total cpu time spent up to now is 60.1 secs Computing kpt #: 39 total cpu time spent up to now is 60.6 secs Computing kpt #: 40 total cpu time spent up to now is 61.0 secs Computing kpt #: 41 total cpu time spent up to now is 61.5 secs Computing kpt #: 42 total cpu time spent up to now is 62.0 secs Computing kpt #: 43 total cpu time spent up to now is 62.4 secs Computing kpt #: 44 total cpu time spent up to now is 62.9 secs Computing kpt #: 45 total cpu time spent up to now is 63.3 secs Computing kpt #: 46 total cpu time spent up to now is 63.7 secs Computing kpt #: 47 total cpu time spent up to now is 64.2 secs Computing kpt #: 48 total cpu time spent up to now is 64.6 secs Computing kpt #: 49 total cpu time spent up to now is 65.0 secs Computing kpt #: 50 total cpu time spent up to now is 65.5 secs Computing kpt #: 51 total cpu time spent up to now is 65.9 secs Computing kpt #: 52 total cpu time spent up to now is 66.3 secs Computing kpt #: 53 total cpu time spent up to now is 66.8 secs Computing kpt #: 54 total cpu time spent up to now is 67.2 secs Computing kpt #: 55 total cpu time spent up to now is 67.6 secs Computing kpt #: 56 total cpu time spent up to now is 68.0 secs Computing kpt #: 57 total cpu time spent up to now is 68.4 secs Computing kpt #: 58 total cpu time spent up to now is 68.9 secs Computing kpt #: 59 total cpu time spent up to now is 69.3 secs Computing kpt #: 60 total cpu time spent up to now is 69.7 secs Computing kpt #: 61 total cpu time spent up to now is 70.1 secs Computing kpt #: 62 total cpu time spent up to now is 70.6 secs Computing kpt #: 63 total cpu time spent up to now is 71.1 secs Computing kpt #: 64 total cpu time spent up to now is 71.5 secs Computing kpt #: 65 total cpu time spent up to now is 72.0 secs Computing kpt #: 66 total cpu time spent up to now is 72.5 secs Computing kpt #: 67 total cpu time spent up to now is 72.9 secs Computing kpt #: 68 total cpu time spent up to now is 73.4 secs Computing kpt #: 69 total cpu time spent up to now is 73.9 secs Computing kpt #: 70 total cpu time spent up to now is 74.3 secs Computing kpt #: 71 total cpu time spent up to now is 74.8 secs Computing kpt #: 72 total cpu time spent up to now is 75.3 secs Computing kpt #: 73 total cpu time spent up to now is 75.8 secs Computing kpt #: 74 total cpu time spent up to now is 76.2 secs Computing kpt #: 75 total cpu time spent up to now is 76.8 secs Computing kpt #: 76 total cpu time spent up to now is 77.3 secs Computing kpt #: 77 total cpu time spent up to now is 77.8 secs Computing kpt #: 78 total cpu time spent up to now is 78.3 secs Computing kpt #: 79 total cpu time spent up to now is 78.8 secs Computing kpt #: 80 total cpu time spent up to now is 79.3 secs Computing kpt #: 81 total cpu time spent up to now is 80.0 secs Computing kpt #: 82 total cpu time spent up to now is 80.5 secs Computing kpt #: 83 total cpu time spent up to now is 81.1 secs Computing kpt #: 84 total cpu time spent up to now is 81.9 secs Computing kpt #: 85 total cpu time spent up to now is 82.4 secs Computing kpt #: 86 total cpu time spent up to now is 83.1 secs Computing kpt #: 87 total cpu time spent up to now is 83.8 secs Computing kpt #: 88 total cpu time spent up to now is 84.5 secs Computing kpt #: 89 total cpu time spent up to now is 85.2 secs Computing kpt #: 90 total cpu time spent up to now is 85.6 secs Computing kpt #: 91 total cpu time spent up to now is 86.3 secs Computing kpt #: 92 total cpu time spent up to now is 87.0 secs Computing kpt #: 93 total cpu time spent up to now is 87.4 secs Computing kpt #: 94 total cpu time spent up to now is 88.0 secs Computing kpt #: 95 total cpu time spent up to now is 88.4 secs Computing kpt #: 96 total cpu time spent up to now is 89.0 secs Computing kpt #: 97 total cpu time spent up to now is 89.5 secs Computing kpt #: 98 total cpu time spent up to now is 90.0 secs Computing kpt #: 99 total cpu time spent up to now is 90.5 secs Computing kpt #: 100 total cpu time spent up to now is 91.0 secs Computing kpt #: 101 total cpu time spent up to now is 91.4 secs Computing kpt #: 102 total cpu time spent up to now is 91.8 secs Computing kpt #: 103 total cpu time spent up to now is 92.3 secs Computing kpt #: 104 total cpu time spent up to now is 92.7 secs Computing kpt #: 105 total cpu time spent up to now is 93.1 secs Computing kpt #: 106 total cpu time spent up to now is 93.6 secs Computing kpt #: 107 total cpu time spent up to now is 94.1 secs Computing kpt #: 108 total cpu time spent up to now is 94.5 secs Computing kpt #: 109 total cpu time spent up to now is 95.0 secs Computing kpt #: 110 total cpu time spent up to now is 95.5 secs Computing kpt #: 111 total cpu time spent up to now is 96.0 secs Computing kpt #: 112 total cpu time spent up to now is 96.6 secs Computing kpt #: 113 total cpu time spent up to now is 97.1 secs Computing kpt #: 114 total cpu time spent up to now is 97.6 secs Computing kpt #: 115 total cpu time spent up to now is 98.1 secs Computing kpt #: 116 total cpu time spent up to now is 98.6 secs Computing kpt #: 117 total cpu time spent up to now is 99.1 secs Computing kpt #: 118 total cpu time spent up to now is 99.7 secs Computing kpt #: 119 total cpu time spent up to now is 100.2 secs Computing kpt #: 120 total cpu time spent up to now is 100.7 secs Computing kpt #: 121 total cpu time spent up to now is 101.3 secs Computing kpt #: 122 total cpu time spent up to now is 101.8 secs Computing kpt #: 123 total cpu time spent up to now is 102.3 secs Computing kpt #: 124 total cpu time spent up to now is 102.8 secs Computing kpt #: 125 total cpu time spent up to now is 103.3 secs Computing kpt #: 126 total cpu time spent up to now is 103.8 secs Computing kpt #: 127 total cpu time spent up to now is 104.2 secs Computing kpt #: 128 total cpu time spent up to now is 104.7 secs Computing kpt #: 129 total cpu time spent up to now is 105.1 secs Computing kpt #: 130 total cpu time spent up to now is 105.6 secs Computing kpt #: 131 total cpu time spent up to now is 106.1 secs Computing kpt #: 132 total cpu time spent up to now is 106.5 secs Computing kpt #: 133 total cpu time spent up to now is 106.9 secs Computing kpt #: 134 total cpu time spent up to now is 107.3 secs Computing kpt #: 135 total cpu time spent up to now is 107.7 secs Computing kpt #: 136 total cpu time spent up to now is 108.2 secs Computing kpt #: 137 total cpu time spent up to now is 108.6 secs Computing kpt #: 138 total cpu time spent up to now is 109.0 secs Computing kpt #: 139 total cpu time spent up to now is 109.4 secs Computing kpt #: 140 total cpu time spent up to now is 109.8 secs Computing kpt #: 141 total cpu time spent up to now is 110.2 secs Computing kpt #: 142 total cpu time spent up to now is 110.6 secs Computing kpt #: 143 total cpu time spent up to now is 111.0 secs Computing kpt #: 144 total cpu time spent up to now is 111.4 secs Computing kpt #: 145 total cpu time spent up to now is 111.8 secs Computing kpt #: 146 total cpu time spent up to now is 112.2 secs Computing kpt #: 147 total cpu time spent up to now is 112.6 secs Computing kpt #: 148 total cpu time spent up to now is 113.1 secs Computing kpt #: 149 total cpu time spent up to now is 113.5 secs Computing kpt #: 150 total cpu time spent up to now is 113.9 secs Computing kpt #: 151 total cpu time spent up to now is 114.3 secs Computing kpt #: 152 total cpu time spent up to now is 114.7 secs Computing kpt #: 153 total cpu time spent up to now is 115.1 secs Computing kpt #: 154 total cpu time spent up to now is 115.4 secs Computing kpt #: 155 total cpu time spent up to now is 115.8 secs Computing kpt #: 156 total cpu time spent up to now is 116.2 secs Computing kpt #: 157 total cpu time spent up to now is 116.6 secs Computing kpt #: 158 total cpu time spent up to now is 117.0 secs Computing kpt #: 159 total cpu time spent up to now is 117.3 secs Computing kpt #: 160 total cpu time spent up to now is 117.7 secs Computing kpt #: 161 total cpu time spent up to now is 118.1 secs Computing kpt #: 162 total cpu time spent up to now is 118.5 secs Computing kpt #: 163 total cpu time spent up to now is 118.9 secs Computing kpt #: 164 total cpu time spent up to now is 119.4 secs Computing kpt #: 165 total cpu time spent up to now is 119.8 secs Computing kpt #: 166 total cpu time spent up to now is 120.3 secs Computing kpt #: 167 total cpu time spent up to now is 120.7 secs Computing kpt #: 168 total cpu time spent up to now is 121.1 secs Computing kpt #: 169 total cpu time spent up to now is 121.5 secs Computing kpt #: 170 total cpu time spent up to now is 121.9 secs Computing kpt #: 171 total cpu time spent up to now is 122.3 secs Computing kpt #: 172 total cpu time spent up to now is 122.7 secs Computing kpt #: 173 total cpu time spent up to now is 123.1 secs Computing kpt #: 174 total cpu time spent up to now is 123.5 secs Computing kpt #: 175 total cpu time spent up to now is 123.9 secs Computing kpt #: 176 total cpu time spent up to now is 124.3 secs Computing kpt #: 177 total cpu time spent up to now is 124.9 secs Computing kpt #: 178 total cpu time spent up to now is 125.4 secs Computing kpt #: 179 total cpu time spent up to now is 125.8 secs Computing kpt #: 180 total cpu time spent up to now is 126.1 secs Computing kpt #: 181 total cpu time spent up to now is 126.6 secs Computing kpt #: 182 total cpu time spent up to now is 127.0 secs Computing kpt #: 183 total cpu time spent up to now is 127.4 secs Computing kpt #: 184 total cpu time spent up to now is 127.9 secs Computing kpt #: 185 total cpu time spent up to now is 128.3 secs Computing kpt #: 186 total cpu time spent up to now is 128.6 secs Computing kpt #: 187 total cpu time spent up to now is 129.0 secs Computing kpt #: 188 total cpu time spent up to now is 129.4 secs Computing kpt #: 189 total cpu time spent up to now is 129.8 secs Computing kpt #: 190 total cpu time spent up to now is 130.2 secs Computing kpt #: 191 total cpu time spent up to now is 130.6 secs Computing kpt #: 192 total cpu time spent up to now is 131.0 secs Computing kpt #: 193 total cpu time spent up to now is 131.4 secs Computing kpt #: 194 total cpu time spent up to now is 131.8 secs Computing kpt #: 195 total cpu time spent up to now is 132.2 secs Computing kpt #: 196 total cpu time spent up to now is 132.6 secs Computing kpt #: 197 total cpu time spent up to now is 133.0 secs Computing kpt #: 198 total cpu time spent up to now is 133.4 secs Computing kpt #: 199 total cpu time spent up to now is 133.7 secs Computing kpt #: 200 total cpu time spent up to now is 134.1 secs Computing kpt #: 201 total cpu time spent up to now is 134.5 secs Computing kpt #: 202 total cpu time spent up to now is 134.9 secs Computing kpt #: 203 total cpu time spent up to now is 135.3 secs Computing kpt #: 204 total cpu time spent up to now is 135.7 secs Computing kpt #: 205 total cpu time spent up to now is 136.1 secs Computing kpt #: 206 total cpu time spent up to now is 136.5 secs Computing kpt #: 207 total cpu time spent up to now is 136.9 secs Computing kpt #: 208 total cpu time spent up to now is 137.4 secs Computing kpt #: 209 total cpu time spent up to now is 137.8 secs Computing kpt #: 210 total cpu time spent up to now is 138.2 secs Computing kpt #: 211 total cpu time spent up to now is 138.7 secs Computing kpt #: 212 total cpu time spent up to now is 139.2 secs Computing kpt #: 213 total cpu time spent up to now is 139.6 secs Computing kpt #: 214 total cpu time spent up to now is 140.1 secs Computing kpt #: 215 total cpu time spent up to now is 140.6 secs Computing kpt #: 216 total cpu time spent up to now is 141.0 secs Computing kpt #: 217 total cpu time spent up to now is 141.5 secs Computing kpt #: 218 total cpu time spent up to now is 142.0 secs Computing kpt #: 219 total cpu time spent up to now is 142.4 secs Computing kpt #: 220 total cpu time spent up to now is 142.9 secs Computing kpt #: 221 total cpu time spent up to now is 143.4 secs Computing kpt #: 222 total cpu time spent up to now is 143.9 secs Computing kpt #: 223 total cpu time spent up to now is 144.3 secs Computing kpt #: 224 total cpu time spent up to now is 144.8 secs Computing kpt #: 225 total cpu time spent up to now is 145.2 secs Computing kpt #: 226 total cpu time spent up to now is 145.6 secs Computing kpt #: 227 total cpu time spent up to now is 146.0 secs Computing kpt #: 228 total cpu time spent up to now is 146.5 secs Computing kpt #: 229 total cpu time spent up to now is 146.9 secs Computing kpt #: 230 total cpu time spent up to now is 147.3 secs Computing kpt #: 231 total cpu time spent up to now is 147.8 secs Computing kpt #: 232 total cpu time spent up to now is 148.6 secs Computing kpt #: 233 total cpu time spent up to now is 149.4 secs Computing kpt #: 234 total cpu time spent up to now is 150.1 secs Computing kpt #: 235 total cpu time spent up to now is 150.8 secs Computing kpt #: 236 total cpu time spent up to now is 151.6 secs Computing kpt #: 237 total cpu time spent up to now is 152.4 secs Computing kpt #: 238 total cpu time spent up to now is 153.1 secs Computing kpt #: 239 total cpu time spent up to now is 153.9 secs Computing kpt #: 240 total cpu time spent up to now is 154.4 secs Computing kpt #: 241 total cpu time spent up to now is 154.9 secs Computing kpt #: 242 total cpu time spent up to now is 155.6 secs Computing kpt #: 243 total cpu time spent up to now is 156.1 secs Computing kpt #: 244 total cpu time spent up to now is 156.6 secs Computing kpt #: 245 total cpu time spent up to now is 157.1 secs Computing kpt #: 246 total cpu time spent up to now is 157.6 secs Computing kpt #: 247 total cpu time spent up to now is 158.1 secs Computing kpt #: 248 total cpu time spent up to now is 158.6 secs Computing kpt #: 249 total cpu time spent up to now is 159.1 secs Computing kpt #: 250 total cpu time spent up to now is 159.6 secs Computing kpt #: 251 total cpu time spent up to now is 160.1 secs Computing kpt #: 252 total cpu time spent up to now is 160.6 secs Computing kpt #: 253 total cpu time spent up to now is 161.2 secs Computing kpt #: 254 total cpu time spent up to now is 161.7 secs Computing kpt #: 255 total cpu time spent up to now is 162.2 secs Computing kpt #: 256 total cpu time spent up to now is 162.8 secs Computing kpt #: 257 total cpu time spent up to now is 163.4 secs Computing kpt #: 258 total cpu time spent up to now is 163.9 secs Computing kpt #: 259 total cpu time spent up to now is 164.5 secs Computing kpt #: 260 total cpu time spent up to now is 165.1 secs Computing kpt #: 261 total cpu time spent up to now is 165.7 secs Computing kpt #: 262 total cpu time spent up to now is 166.3 secs Computing kpt #: 263 total cpu time spent up to now is 167.0 secs Computing kpt #: 264 total cpu time spent up to now is 167.6 secs Computing kpt #: 265 total cpu time spent up to now is 168.3 secs Computing kpt #: 266 total cpu time spent up to now is 168.8 secs Computing kpt #: 267 total cpu time spent up to now is 169.4 secs Computing kpt #: 268 total cpu time spent up to now is 169.9 secs Computing kpt #: 269 total cpu time spent up to now is 170.4 secs Computing kpt #: 270 total cpu time spent up to now is 171.0 secs Computing kpt #: 271 total cpu time spent up to now is 171.6 secs Computing kpt #: 272 total cpu time spent up to now is 172.1 secs Computing kpt #: 273 total cpu time spent up to now is 172.5 secs Computing kpt #: 274 total cpu time spent up to now is 173.1 secs Computing kpt #: 275 total cpu time spent up to now is 173.5 secs Computing kpt #: 276 total cpu time spent up to now is 174.0 secs Computing kpt #: 277 total cpu time spent up to now is 174.5 secs Computing kpt #: 278 total cpu time spent up to now is 174.9 secs Computing kpt #: 279 total cpu time spent up to now is 175.3 secs Computing kpt #: 280 total cpu time spent up to now is 175.7 secs Computing kpt #: 281 total cpu time spent up to now is 176.1 secs Computing kpt #: 282 total cpu time spent up to now is 176.5 secs Computing kpt #: 283 total cpu time spent up to now is 176.9 secs Computing kpt #: 284 total cpu time spent up to now is 177.3 secs Computing kpt #: 285 total cpu time spent up to now is 177.7 secs Computing kpt #: 286 total cpu time spent up to now is 178.1 secs Computing kpt #: 287 total cpu time spent up to now is 178.5 secs Computing kpt #: 288 total cpu time spent up to now is 178.9 secs Computing kpt #: 289 total cpu time spent up to now is 179.3 secs Computing kpt #: 290 total cpu time spent up to now is 179.7 secs Computing kpt #: 291 total cpu time spent up to now is 180.1 secs Computing kpt #: 292 total cpu time spent up to now is 180.6 secs Computing kpt #: 293 total cpu time spent up to now is 181.0 secs Computing kpt #: 294 total cpu time spent up to now is 181.4 secs Computing kpt #: 295 total cpu time spent up to now is 181.8 secs Computing kpt #: 296 total cpu time spent up to now is 182.2 secs Computing kpt #: 297 total cpu time spent up to now is 182.6 secs Computing kpt #: 298 total cpu time spent up to now is 183.1 secs Computing kpt #: 299 total cpu time spent up to now is 183.6 secs Computing kpt #: 300 total cpu time spent up to now is 184.0 secs Computing kpt #: 301 total cpu time spent up to now is 184.5 secs Computing kpt #: 302 total cpu time spent up to now is 185.0 secs Computing kpt #: 303 total cpu time spent up to now is 185.5 secs Computing kpt #: 304 total cpu time spent up to now is 186.0 secs Computing kpt #: 305 total cpu time spent up to now is 186.5 secs Computing kpt #: 306 total cpu time spent up to now is 187.0 secs Computing kpt #: 307 total cpu time spent up to now is 187.4 secs Computing kpt #: 308 total cpu time spent up to now is 187.9 secs Computing kpt #: 309 total cpu time spent up to now is 188.4 secs Computing kpt #: 310 total cpu time spent up to now is 188.8 secs Computing kpt #: 311 total cpu time spent up to now is 189.3 secs Computing kpt #: 312 total cpu time spent up to now is 189.7 secs Computing kpt #: 313 total cpu time spent up to now is 190.1 secs Computing kpt #: 314 total cpu time spent up to now is 190.5 secs Computing kpt #: 315 total cpu time spent up to now is 190.9 secs Computing kpt #: 316 total cpu time spent up to now is 191.3 secs Computing kpt #: 317 total cpu time spent up to now is 191.8 secs Computing kpt #: 318 total cpu time spent up to now is 192.3 secs Computing kpt #: 319 total cpu time spent up to now is 192.8 secs Computing kpt #: 320 total cpu time spent up to now is 193.2 secs Computing kpt #: 321 total cpu time spent up to now is 193.6 secs Computing kpt #: 322 total cpu time spent up to now is 194.1 secs Computing kpt #: 323 total cpu time spent up to now is 194.5 secs Computing kpt #: 324 total cpu time spent up to now is 194.9 secs Computing kpt #: 325 total cpu time spent up to now is 195.3 secs Computing kpt #: 326 total cpu time spent up to now is 195.7 secs Computing kpt #: 327 total cpu time spent up to now is 196.2 secs Computing kpt #: 328 total cpu time spent up to now is 196.6 secs Computing kpt #: 329 total cpu time spent up to now is 197.1 secs Computing kpt #: 330 total cpu time spent up to now is 197.6 secs Computing kpt #: 331 total cpu time spent up to now is 198.0 secs Computing kpt #: 332 total cpu time spent up to now is 198.5 secs Computing kpt #: 333 total cpu time spent up to now is 198.9 secs Computing kpt #: 334 total cpu time spent up to now is 199.3 secs Computing kpt #: 335 total cpu time spent up to now is 199.7 secs Computing kpt #: 336 total cpu time spent up to now is 200.1 secs Computing kpt #: 337 total cpu time spent up to now is 200.5 secs ethr = 5.00E-11, avg # of iterations = 20.8 total cpu time spent up to now is 200.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev): -65.3174 -65.3174 -37.3816 -37.3816 -36.3562 -36.3562 -36.3562 -36.3562 -5.7343 -5.7343 3.0775 3.0775 3.6167 3.6167 3.6167 3.6167 5.9298 5.9298 5.9298 5.9298 8.1481 8.1481 8.1752 8.1752 8.5717 8.5717 8.5717 8.5717 k = 0.0098-0.0057 0.0080 ( 2421 PWs) bands (ev): -65.3174 -65.3174 -37.3816 -37.3816 -36.3562 -36.3562 -36.3562 -36.3562 -5.7336 -5.7336 3.0766 3.0766 3.6150 3.6150 3.6167 3.6167 5.9290 5.9290 5.9302 5.9302 8.1245 8.1245 8.1928 8.1928 8.5678 8.5678 8.5780 8.5780 k = 0.0196-0.0113 0.0160 ( 2421 PWs) bands (ev): -65.3174 -65.3174 -37.3816 -37.3816 -36.3562 -36.3562 -36.3562 -36.3562 -5.7316 -5.7316 3.0742 3.0742 3.6101 3.6101 3.6167 3.6167 5.9273 5.9273 5.9308 5.9308 8.0880 8.0880 8.2110 8.2110 8.5564 8.5564 8.5970 8.5970 k = 0.0294-0.0170 0.0240 ( 2421 PWs) bands (ev): -65.3174 -65.3174 -37.3816 -37.3816 -36.3562 -36.3562 -36.3562 -36.3562 -5.7281 -5.7281 3.0699 3.0699 3.6021 3.6021 3.6167 3.6167 5.9245 5.9245 5.9318 5.9318 8.0491 8.0491 8.2192 8.2192 8.5376 8.5376 8.6287 8.6287 k = 0.0392-0.0226 0.0320 ( 2421 PWs) bands (ev): -65.3174 -65.3174 -37.3816 -37.3816 -36.3562 -36.3562 -36.3562 -36.3562 -5.7234 -5.7234 3.0639 3.0639 3.5912 3.5912 3.6166 3.6166 5.9208 5.9208 5.9332 5.9332 8.0096 8.0096 8.2164 8.2164 8.5119 8.5119 8.6725 8.6725 k = 0.0490-0.0283 0.0400 ( 2421 PWs) bands (ev): -65.3174 -65.3174 -37.3816 -37.3816 -36.3562 -36.3562 -36.3562 -36.3562 -5.7172 -5.7172 3.0559 3.0559 3.5777 3.5777 3.6166 3.6166 5.9159 5.9159 5.9349 5.9349 7.9704 7.9704 8.2035 8.2035 8.4797 8.4797 8.7267 8.7267 k = 0.0588-0.0340 0.0480 ( 2417 PWs) bands (ev): -65.3174 -65.3174 -37.3816 -37.3816 -36.3562 -36.3562 -36.3562 -36.3562 -5.7098 -5.7098 3.0458 3.0458 3.5619 3.5619 3.6166 3.6166 5.9101 5.9101 5.9371 5.9371 7.9320 7.9320 8.1818 8.1818 8.4416 8.4416 8.7892 8.7892 k = 0.0686-0.0396 0.0560 ( 2405 PWs) bands (ev): -65.3174 -65.3174 -37.3816 -37.3816 -36.3562 -36.3562 -36.3562 -36.3562 -5.7010 -5.7010 3.0334 3.0334 3.5445 3.5445 3.6167 3.6167 5.9033 5.9033 5.9395 5.9395 7.8944 7.8944 8.1530 8.1530 8.3984 8.3984 8.8583 8.8583 k = 0.0784-0.0453 0.0640 ( 2397 PWs) bands (ev): -65.3174 -65.3174 -37.3816 -37.3816 -36.3562 -36.3562 -36.3562 -36.3562 -5.6909 -5.6909 3.0184 3.0184 3.5257 3.5257 3.6167 3.6167 5.8955 5.8955 5.9424 5.9424 7.8577 7.8577 8.1183 8.1183 8.3505 8.3505 8.9324 8.9324 k = 0.0882-0.0509 0.0720 ( 2389 PWs) bands (ev): -65.3173 -65.3173 -37.3816 -37.3816 -36.3562 -36.3562 -36.3562 -36.3562 -5.6796 -5.6796 3.0007 3.0007 3.5062 3.5062 3.6168 3.6168 5.8868 5.8868 5.9456 5.9456 7.8218 7.8218 8.0788 8.0788 8.2987 8.2987 9.0105 9.0105 k = 0.0980-0.0566 0.0800 ( 2389 PWs) bands (ev): -65.3173 -65.3173 -37.3816 -37.3816 -36.3562 -36.3562 -36.3562 -36.3562 -5.6670 -5.6670 2.9801 2.9801 3.4865 3.4865 3.6169 3.6169 5.8772 5.8772 5.9491 5.9491 7.7864 7.7864 8.0354 8.0354 8.2435 8.2435 9.0913 9.0913 k = 0.1078-0.0623 0.0881 ( 2389 PWs) bands (ev): -65.3173 -65.3173 -37.3816 -37.3816 -36.3563 -36.3563 -36.3562 -36.3562 -5.6532 -5.6532 2.9563 2.9563 3.4669 3.4669 3.6170 3.6170 5.8666 5.8666 5.9530 5.9530 7.7513 7.7513 7.9887 7.9887 8.1855 8.1855 9.1738 9.1738 k = 0.1176-0.0679 0.0961 ( 2389 PWs) bands (ev): -65.3173 -65.3173 -37.3816 -37.3816 -36.3563 -36.3563 -36.3562 -36.3562 -5.6383 -5.6383 2.9293 2.9293 3.4480 3.4480 3.6172 3.6172 5.8553 5.8553 5.9572 5.9572 7.7162 7.7162 7.9394 7.9394 8.1252 8.1252 9.2569 9.2569 k = 0.1275-0.0736 0.1041 ( 2397 PWs) bands (ev): -65.3173 -65.3173 -37.3817 -37.3817 -36.3564 -36.3564 -36.3562 -36.3562 -5.6222 -5.6222 2.8990 2.8990 3.4301 3.4301 3.6174 3.6174 5.8433 5.8433 5.9616 5.9616 7.6809 7.6809 7.8881 7.8881 8.0630 8.0630 9.3395 9.3395 k = 0.1373-0.0792 0.1121 ( 2401 PWs) bands (ev): -65.3173 -65.3173 -37.3817 -37.3817 -36.3565 -36.3565 -36.3563 -36.3563 -5.6050 -5.6050 2.8656 2.8656 3.4135 3.4135 3.6177 3.6177 5.8306 5.8306 5.9664 5.9664 7.6450 7.6450 7.8352 7.8352 7.9995 7.9995 9.4201 9.4201 k = 0.1471-0.0849 0.1201 ( 2397 PWs) bands (ev): -65.3173 -65.3173 -37.3818 -37.3818 -36.3565 -36.3565 -36.3563 -36.3563 -5.5868 -5.5868 2.8292 2.8292 3.3982 3.3982 3.6182 3.6182 5.8174 5.8174 5.9714 5.9714 7.6083 7.6083 7.7812 7.7812 7.9349 7.9349 9.4973 9.4973 k = 0.1569-0.0906 0.1281 ( 2405 PWs) bands (ev): -65.3173 -65.3173 -37.3818 -37.3818 -36.3566 -36.3566 -36.3563 -36.3563 -5.5676 -5.5676 2.7901 2.7901 3.3843 3.3843 3.6186 3.6186 5.8036 5.8036 5.9766 5.9766 7.5703 7.5703 7.7265 7.7265 7.8697 7.8697 9.5691 9.5691 k = 0.1667-0.0962 0.1361 ( 2405 PWs) bands (ev): -65.3173 -65.3173 -37.3819 -37.3819 -36.3567 -36.3567 -36.3564 -36.3564 -5.5474 -5.5474 2.7485 2.7485 3.3717 3.3717 3.6192 3.6192 5.7894 5.7894 5.9821 5.9821 7.5309 7.5309 7.6714 7.6714 7.8041 7.8041 9.6336 9.6336 k = 0.1765-0.1019 0.1441 ( 2405 PWs) bands (ev): -65.3173 -65.3173 -37.3819 -37.3819 -36.3567 -36.3567 -36.3564 -36.3564 -5.5264 -5.5264 2.7048 2.7048 3.3605 3.3605 3.6199 3.6199 5.7748 5.7748 5.9877 5.9877 7.4897 7.4897 7.6162 7.6162 7.7384 7.7384 9.6886 9.6886 k = 0.1863-0.1075 0.1521 ( 2397 PWs) bands (ev): -65.3173 -65.3173 -37.3819 -37.3819 -36.3568 -36.3568 -36.3564 -36.3564 -5.5046 -5.5046 2.6594 2.6594 3.3506 3.3506 3.6208 3.6208 5.7599 5.7599 5.9937 5.9937 7.4467 7.4467 7.5611 7.5611 7.6730 7.6730 9.7322 9.7322 k = 0.1961-0.1132 0.1601 ( 2413 PWs) bands (ev): -65.3173 -65.3173 -37.3820 -37.3820 -36.3569 -36.3569 -36.3565 -36.3565 -5.4819 -5.4819 2.6125 2.6125 3.3417 3.3417 3.6217 3.6217 5.7447 5.7447 5.9996 5.9996 7.4017 7.4017 7.5061 7.5061 7.6078 7.6078 9.7631 9.7631 k = 0.2059-0.1189 0.1681 ( 2413 PWs) bands (ev): -65.3173 -65.3173 -37.3821 -37.3821 -36.3569 -36.3569 -36.3566 -36.3566 -5.4586 -5.4586 2.5646 2.5646 3.3338 3.3338 3.6227 3.6227 5.7296 5.7296 6.0058 6.0058 7.3548 7.3548 7.4514 7.4514 7.5433 7.5433 9.7810 9.7810 k = 0.2157-0.1245 0.1761 ( 2421 PWs) bands (ev): -65.3173 -65.3173 -37.3821 -37.3821 -36.3570 -36.3570 -36.3566 -36.3566 -5.4347 -5.4347 2.5159 2.5159 3.3268 3.3268 3.6239 3.6239 5.7142 5.7142 6.0121 6.0121 7.3064 7.3064 7.3965 7.3965 7.4795 7.4795 9.7871 9.7871 k = 0.2255-0.1302 0.1841 ( 2417 PWs) bands (ev): -65.3173 -65.3173 -37.3822 -37.3822 -36.3571 -36.3571 -36.3566 -36.3566 -5.4103 -5.4103 2.4667 2.4667 3.3206 3.3206 3.6252 3.6252 5.6990 5.6990 6.0185 6.0185 7.2568 7.2568 7.3415 7.3415 7.4168 7.4168 9.7833 9.7833 k = 0.2353-0.1358 0.1921 ( 2417 PWs) bands (ev): -65.3173 -65.3173 -37.3822 -37.3822 -36.3572 -36.3572 -36.3566 -36.3566 -5.3854 -5.3854 2.4174 2.4174 3.3151 3.3151 3.6267 3.6267 5.6839 5.6839 6.0249 6.0249 7.2063 7.2063 7.2860 7.2860 7.3551 7.3551 9.7721 9.7721 k = 0.2451-0.1415 0.2001 ( 2413 PWs) bands (ev): -65.3173 -65.3173 -37.3823 -37.3823 -36.3572 -36.3572 -36.3567 -36.3567 -5.3601 -5.3601 2.3681 2.3681 3.3102 3.3102 3.6283 3.6283 5.6690 5.6690 6.0314 6.0314 7.1554 7.1554 7.2299 7.2299 7.2947 7.2947 9.7559 9.7559 k = 0.2549-0.1472 0.2081 ( 2413 PWs) bands (ev): -65.3173 -65.3173 -37.3823 -37.3823 -36.3573 -36.3573 -36.3567 -36.3567 -5.3345 -5.3345 2.3191 2.3191 3.3060 3.3060 3.6301 3.6301 5.6545 5.6545 6.0380 6.0380 7.1042 7.1042 7.1731 7.1731 7.2355 7.2355 9.7367 9.7367 k = 0.2647-0.1528 0.2161 ( 2417 PWs) bands (ev): -65.3173 -65.3173 -37.3824 -37.3824 -36.3574 -36.3574 -36.3568 -36.3568 -5.3088 -5.3088 2.2705 2.2705 3.3022 3.3022 3.6319 3.6319 5.6404 5.6404 6.0445 6.0445 7.0531 7.0531 7.1158 7.1158 7.1777 7.1777 9.7161 9.7161 k = 0.2745-0.1585 0.2241 ( 2421 PWs) bands (ev): -65.3173 -65.3173 -37.3824 -37.3824 -36.3575 -36.3575 -36.3568 -36.3568 -5.2829 -5.2829 2.2227 2.2227 3.2988 3.2988 3.6339 3.6339 5.6268 5.6268 6.0510 6.0510 7.0018 7.0018 7.0583 7.0583 7.1213 7.1213 9.6951 9.6951 k = 0.2843-0.1641 0.2321 ( 2417 PWs) bands (ev): -65.3173 -65.3173 -37.3825 -37.3825 -36.3575 -36.3575 -36.3568 -36.3568 -5.2570 -5.2570 2.1756 2.1756 3.2959 3.2959 3.6361 3.6361 5.6139 5.6139 6.0574 6.0574 6.9504 6.9504 7.0013 7.0013 7.0665 7.0665 9.6747 9.6747 k = 0.2941-0.1698 0.2401 ( 2409 PWs) bands (ev): -65.3173 -65.3173 -37.3825 -37.3825 -36.3576 -36.3576 -36.3569 -36.3569 -5.2313 -5.2313 2.1296 2.1296 3.2934 3.2934 3.6383 3.6383 5.6017 5.6017 6.0638 6.0638 6.8979 6.8979 6.9457 6.9457 7.0134 7.0134 9.6555 9.6555 k = 0.3039-0.1755 0.2482 ( 2397 PWs) bands (ev): -65.3173 -65.3173 -37.3825 -37.3825 -36.3576 -36.3576 -36.3568 -36.3568 -5.2057 -5.2057 2.0848 2.0848 3.2912 3.2912 3.6407 3.6407 5.5903 5.5903 6.0701 6.0701 6.8437 6.8437 6.8926 6.8926 6.9622 6.9622 9.6376 9.6376 k = 0.3137-0.1811 0.2562 ( 2397 PWs) bands (ev): -65.3173 -65.3173 -37.3825 -37.3825 -36.3577 -36.3577 -36.3569 -36.3569 -5.1805 -5.1805 2.0413 2.0413 3.2893 3.2893 3.6431 3.6431 5.5798 5.5798 6.0762 6.0762 6.7873 6.7873 6.8429 6.8429 6.9129 6.9129 9.6215 9.6215 k = 0.3235-0.1868 0.2642 ( 2397 PWs) bands (ev): -65.3173 -65.3173 -37.3826 -37.3826 -36.3577 -36.3577 -36.3569 -36.3569 -5.1556 -5.1556 1.9991 1.9991 3.2877 3.2877 3.6456 3.6456 5.5702 5.5702 6.0822 6.0822 6.7290 6.7290 6.7965 6.7965 6.8657 6.8657 9.6071 9.6071 k = 0.3333-0.1925 0.2722 ( 2397 PWs) bands (ev): -65.3173 -65.3173 -37.3826 -37.3826 -36.3578 -36.3578 -36.3569 -36.3569 -5.1313 -5.1313 1.9586 1.9586 3.2863 3.2863 3.6481 3.6481 5.5618 5.5618 6.0880 6.0880 6.6697 6.6697 6.7529 6.7529 6.8207 6.8207 9.5946 9.5946 k = 0.3431-0.1981 0.2802 ( 2397 PWs) bands (ev): -65.3173 -65.3173 -37.3827 -37.3827 -36.3579 -36.3579 -36.3570 -36.3570 -5.1076 -5.1076 1.9197 1.9197 3.2852 3.2852 3.6507 3.6507 5.5545 5.5545 6.0935 6.0935 6.6102 6.6102 6.7119 6.7119 6.7779 6.7779 9.5838 9.5838 k = 0.3529-0.2038 0.2882 ( 2397 PWs) bands (ev): -65.3173 -65.3173 -37.3827 -37.3827 -36.3579 -36.3579 -36.3570 -36.3570 -5.0847 -5.0847 1.8826 1.8826 3.2843 3.2843 3.6533 3.6533 5.5484 5.5484 6.0989 6.0989 6.5511 6.5511 6.6732 6.6732 6.7375 6.7375 9.5747 9.5747 k = 0.3627-0.2094 0.2962 ( 2397 PWs) bands (ev): -65.3173 -65.3173 -37.3827 -37.3827 -36.3580 -36.3580 -36.3570 -36.3570 -5.0626 -5.0626 1.8474 1.8474 3.2835 3.2835 3.6559 3.6559 5.5436 5.5436 6.1040 6.1040 6.4928 6.4928 6.6367 6.6367 6.6994 6.6994 9.5671 9.5671 k = 0.3725-0.2151 0.3042 ( 2397 PWs) bands (ev): -65.3173 -65.3173 -37.3827 -37.3827 -36.3580 -36.3580 -36.3571 -36.3571 -5.0415 -5.0415 1.8141 1.8141 3.2829 3.2829 3.6584 3.6584 5.5401 5.5401 6.1088 6.1088 6.4358 6.4358 6.6025 6.6025 6.6638 6.6638 9.5610 9.5610 k = 0.3824-0.2208 0.3122 ( 2405 PWs) bands (ev): -65.3173 -65.3173 -37.3828 -37.3828 -36.3581 -36.3581 -36.3571 -36.3571 -5.0214 -5.0214 1.7829 1.7829 3.2825 3.2825 3.6609 3.6609 5.5380 5.5380 6.1132 6.1132 6.3805 6.3805 6.5703 6.5703 6.6307 6.6307 9.5562 9.5562 k = 0.3922-0.2264 0.3202 ( 2401 PWs) bands (ev): -65.3173 -65.3173 -37.3828 -37.3828 -36.3581 -36.3581 -36.3571 -36.3571 -5.0025 -5.0025 1.7539 1.7539 3.2821 3.2821 3.6633 3.6633 5.5373 5.5373 6.1173 6.1173 6.3273 6.3273 6.5406 6.5406 6.6002 6.6002 9.5526 9.5526 k = 0.4020-0.2321 0.3282 ( 2401 PWs) bands (ev): -65.3173 -65.3173 -37.3828 -37.3828 -36.3581 -36.3581 -36.3571 -36.3571 -4.9849 -4.9849 1.7271 1.7271 3.2819 3.2819 3.6656 3.6656 5.5379 5.5379 6.1209 6.1209 6.2765 6.2765 6.5131 6.5131 6.5723 6.5723 9.5499 9.5499 k = 0.4118-0.2377 0.3362 ( 2402 PWs) bands (ev): -65.3173 -65.3173 -37.3829 -37.3829 -36.3582 -36.3582 -36.3571 -36.3571 -4.9686 -4.9686 1.7026 1.7026 3.2817 3.2817 3.6678 3.6678 5.5397 5.5397 6.1239 6.1239 6.2286 6.2286 6.4880 6.4880 6.5469 6.5469 9.5481 9.5481 k = 0.4216-0.2434 0.3442 ( 2402 PWs) bands (ev): -65.3173 -65.3173 -37.3829 -37.3829 -36.3582 -36.3582 -36.3572 -36.3572 -4.9538 -4.9538 1.6805 1.6805 3.2816 3.2816 3.6699 3.6699 5.5428 5.5428 6.1255 6.1255 6.1848 6.1848 6.4654 6.4654 6.5242 6.5242 9.5470 9.5470 k = 0.4314-0.2491 0.3522 ( 2410 PWs) bands (ev): -65.3173 -65.3173 -37.3829 -37.3829 -36.3583 -36.3583 -36.3572 -36.3572 -4.9406 -4.9406 1.6609 1.6609 3.2816 3.2816 3.6717 3.6717 5.5469 5.5469 6.1208 6.1208 6.1503 6.1503 6.4452 6.4452 6.5041 6.5041 9.5463 9.5463 k = 0.4412-0.2547 0.3602 ( 2406 PWs) bands (ev): -65.3173 -65.3173 -37.3829 -37.3829 -36.3583 -36.3583 -36.3572 -36.3572 -4.9289 -4.9289 1.6437 1.6437 3.2816 3.2816 3.6734 3.6734 5.5519 5.5519 6.0955 6.0955 6.1400 6.1400 6.4276 6.4276 6.4867 6.4867 9.5461 9.5461 k = 0.4510-0.2604 0.3682 ( 2406 PWs) bands (ev): -65.3173 -65.3173 -37.3829 -37.3829 -36.3583 -36.3583 -36.3572 -36.3572 -4.9189 -4.9189 1.6291 1.6291 3.2816 3.2816 3.6748 3.6748 5.5574 5.5574 6.0640 6.0640 6.1397 6.1397 6.4126 6.4126 6.4720 6.4720 9.5462 9.5462 k = 0.4608-0.2660 0.3762 ( 2414 PWs) bands (ev): -65.3173 -65.3173 -37.3830 -37.3830 -36.3583 -36.3583 -36.3573 -36.3573 -4.9106 -4.9106 1.6171 1.6171 3.2816 3.2816 3.6760 3.6760 5.5629 5.5629 6.0357 6.0357 6.1406 6.1406 6.4003 6.4003 6.4599 6.4599 9.5464 9.5464 k = 0.4706-0.2717 0.3842 ( 2414 PWs) bands (ev): -65.3173 -65.3173 -37.3830 -37.3830 -36.3583 -36.3583 -36.3573 -36.3573 -4.9042 -4.9042 1.6077 1.6077 3.2816 3.2816 3.6769 3.6769 5.5681 5.5681 6.0125 6.0125 6.1416 6.1416 6.3906 6.3906 6.4505 6.4505 9.5467 9.5467 k = 0.4804-0.2774 0.3922 ( 2414 PWs) bands (ev): -65.3173 -65.3173 -37.3830 -37.3830 -36.3583 -36.3583 -36.3573 -36.3573 -4.8995 -4.8995 1.6010 1.6010 3.2817 3.2817 3.6776 3.6776 5.5724 5.5724 5.9953 5.9953 6.1424 6.1424 6.3837 6.3837 6.4437 6.4437 9.5469 9.5469 k = 0.4902-0.2830 0.4002 ( 2410 PWs) bands (ev): -65.3173 -65.3173 -37.3830 -37.3830 -36.3584 -36.3584 -36.3572 -36.3572 -4.8967 -4.8967 1.5969 1.5969 3.2817 3.2817 3.6780 3.6780 5.5753 5.5753 5.9846 5.9846 6.1431 6.1431 6.3795 6.3795 6.4397 6.4397 9.5471 9.5471 k = 0.5000-0.2887 0.4082 ( 2402 PWs) bands (ev): -65.3172 -65.3172 -37.3829 -37.3829 -36.3583 -36.3583 -36.3572 -36.3572 -4.8958 -4.8958 1.5956 1.5956 3.2817 3.2817 3.6782 3.6782 5.5763 5.5763 5.9810 5.9810 6.1432 6.1432 6.3782 6.3782 6.4384 6.4384 9.5472 9.5472 k = 0.5000-0.2887 0.4082 ( 2402 PWs) bands (ev): -65.3172 -65.3172 -37.3829 -37.3829 -36.3583 -36.3583 -36.3572 -36.3572 -4.8958 -4.8958 1.5956 1.5956 3.2817 3.2817 3.6782 3.6782 5.5763 5.5763 5.9810 5.9810 6.1432 6.1432 6.3782 6.3782 6.4384 6.4384 9.5472 9.5472 k = 0.5000-0.2776 0.4161 ( 2422 PWs) bands (ev): -65.3173 -65.3173 -37.3830 -37.3830 -36.3584 -36.3584 -36.3573 -36.3573 -4.8959 -4.8956 1.5950 1.5984 3.2785 3.2821 3.6762 3.6769 5.5753 5.5766 5.9761 5.9839 6.1403 6.1445 6.3777 6.3815 6.4391 6.4410 9.5500 9.5516 k = 0.5000-0.2665 0.4240 ( 2418 PWs) bands (ev): -65.3173 -65.3173 -37.3830 -37.3830 -36.3584 -36.3583 -36.3573 -36.3573 -4.8960 -4.8954 1.5965 1.6033 3.2724 3.2797 3.6710 3.6724 5.5741 5.5766 5.9694 5.9848 6.1365 6.1443 6.3806 6.3865 6.4430 6.4479 9.5602 9.5634 k = 0.5000-0.2554 0.4318 ( 2410 PWs) bands (ev): -65.3173 -65.3173 -37.3830 -37.3829 -36.3584 -36.3583 -36.3572 -36.3572 -4.8961 -4.8952 1.6002 1.6105 3.2635 3.2746 3.6628 3.6648 5.5725 5.5763 5.9612 5.9839 6.1324 6.1425 6.3862 6.3916 6.4505 6.4596 9.5777 9.5825 k = 0.5000-0.2443 0.4397 ( 2410 PWs) bands (ev): -65.3173 -65.3173 -37.3831 -37.3829 -36.3584 -36.3583 -36.3573 -36.3573 -4.8961 -4.8950 1.6059 1.6198 3.2516 3.2666 3.6519 3.6543 5.5706 5.5756 5.9517 5.9812 6.1283 6.1396 6.3931 6.3958 6.4620 6.4758 9.6024 9.6087 k = 0.5000-0.2332 0.4475 ( 2410 PWs) bands (ev): -65.3173 -65.3173 -37.3831 -37.3829 -36.3585 -36.3582 -36.3573 -36.3573 -4.8961 -4.8947 1.6138 1.6314 3.2365 3.2557 3.6386 3.6414 5.5683 5.5745 5.9415 5.9770 6.1246 6.1361 6.3991 6.4001 6.4778 6.4959 9.6342 9.6421 k = 0.5000-0.2221 0.4554 ( 2406 PWs) bands (ev): -65.3173 -65.3173 -37.3831 -37.3829 -36.3585 -36.3582 -36.3573 -36.3573 -4.8961 -4.8944 1.6237 1.6450 3.2183 3.2419 3.6233 3.6265 5.5657 5.5730 5.9308 5.9716 6.1214 6.1327 6.4019 6.4064 6.4976 6.5187 9.6731 9.6825 k = 0.5000-0.2110 0.4632 ( 2406 PWs) bands (ev): -65.3173 -65.3173 -37.3831 -37.3828 -36.3585 -36.3582 -36.3573 -36.3573 -4.8961 -4.8942 1.6356 1.6609 3.1967 3.2251 3.6066 3.6099 5.5630 5.5713 5.9200 5.9653 6.1187 6.1294 6.4043 6.4119 6.5205 6.5433 9.7189 9.7297 k = 0.5000-0.1999 0.4711 ( 2404 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3828 -36.3585 -36.3581 -36.3573 -36.3573 -4.8960 -4.8938 1.6494 1.6789 3.1717 3.2053 3.5889 3.5923 5.5601 5.5693 5.9094 5.9583 6.1165 6.1265 6.4066 6.4168 6.5455 6.5689 9.7715 9.7837 k = 0.5000-0.1887 0.4789 ( 2406 PWs) bands (ev): -65.3173 -65.3173 -37.3831 -37.3828 -36.3585 -36.3581 -36.3573 -36.3573 -4.8960 -4.8935 1.6651 1.6991 3.1433 3.1824 3.5707 3.5740 5.5570 5.5671 5.8991 5.9511 6.1146 6.1240 6.4088 6.4213 6.5718 6.5951 9.8307 9.8443 k = 0.5000-0.1776 0.4868 ( 2404 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3828 -36.3585 -36.3581 -36.3573 -36.3573 -4.8959 -4.8932 1.6826 1.7213 3.1116 3.1565 3.5525 3.5557 5.5540 5.5649 5.8894 5.9438 6.1132 6.1219 6.4110 6.4254 6.5986 6.6212 9.8963 9.9112 k = 0.5000-0.1665 0.4946 ( 2396 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3827 -36.3585 -36.3580 -36.3573 -36.3573 -4.8958 -4.8929 1.7018 1.7456 3.0765 3.1277 3.5345 3.5375 5.5509 5.5625 5.8804 5.9366 6.1122 6.1204 6.4132 6.4292 6.6255 6.6469 9.9680 9.9843 k = 0.5000-0.1554 0.5025 ( 2392 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3827 -36.3585 -36.3580 -36.3573 -36.3573 -4.8956 -4.8925 1.7226 1.7720 3.0385 3.0963 3.5172 3.5200 5.5478 5.5601 5.8720 5.9297 6.1113 6.1190 6.4153 6.4328 6.6518 6.6720 10.0456 10.0632 k = 0.5000-0.1443 0.5103 ( 2396 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3827 -36.3585 -36.3580 -36.3573 -36.3573 -4.8955 -4.8922 1.7448 1.8003 2.9975 3.0625 3.5006 3.5033 5.5448 5.5576 5.8644 5.9231 6.1106 6.1180 6.4173 6.4361 6.6773 6.6960 10.1289 10.1478 k = 0.5000-0.1332 0.5182 ( 2396 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3827 -36.3585 -36.3579 -36.3573 -36.3573 -4.8954 -4.8919 1.7684 1.8307 2.9541 3.0269 3.4850 3.4876 5.5419 5.5553 5.8574 5.9170 6.1100 6.1171 6.4193 6.4392 6.7017 6.7188 10.2174 10.2376 k = 0.5000-0.1221 0.5260 ( 2394 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3827 -36.3585 -36.3579 -36.3573 -36.3573 -4.8953 -4.8915 1.7930 1.8629 2.9085 2.9897 3.4704 3.4730 5.5392 5.5530 5.8511 5.9114 6.1096 6.1165 6.4211 6.4421 6.7247 6.7403 10.3109 10.3323 k = 0.5000-0.1110 0.5339 ( 2398 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3827 -36.3585 -36.3579 -36.3574 -36.3573 -4.8951 -4.8912 1.8185 1.8969 2.8612 2.9516 3.4570 3.4595 5.5366 5.5508 5.8455 5.9063 6.1093 6.1159 6.4229 6.4447 6.7461 6.7602 10.4088 10.4315 k = 0.5000-0.0999 0.5417 ( 2402 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3827 -36.3586 -36.3579 -36.3574 -36.3573 -4.8950 -4.8909 1.8446 1.9326 2.8124 2.9132 3.4448 3.4473 5.5342 5.5488 5.8406 5.9016 6.1090 6.1154 6.4245 6.4471 6.7657 6.7785 10.5105 10.5346 k = 0.5000-0.0888 0.5496 ( 2402 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3827 -36.3586 -36.3578 -36.3574 -36.3573 -4.8949 -4.8907 1.8710 1.9701 2.7625 2.8750 3.4338 3.4364 5.5320 5.5469 5.8363 5.8975 6.1089 6.1151 6.4260 6.4492 6.7836 6.7950 10.6153 10.6409 k = 0.5000-0.0777 0.5574 ( 2400 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3827 -36.3586 -36.3578 -36.3574 -36.3573 -4.8947 -4.8904 1.8970 2.0090 2.7121 2.8379 3.4240 3.4267 5.5301 5.5452 5.8325 5.8940 6.1088 6.1149 6.4273 6.4511 6.7994 6.8097 10.7222 10.7493 k = 0.5000-0.0666 0.5653 ( 2396 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3577 -36.3574 -36.3573 -4.8946 -4.8902 1.9223 2.0492 2.6614 2.8026 3.4155 3.4183 5.5284 5.5437 5.8294 5.8909 6.1087 6.1148 6.4285 6.4528 6.8134 6.8226 10.8298 10.8587 k = 0.5000-0.0555 0.5731 ( 2396 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3577 -36.3574 -36.3573 -4.8945 -4.8900 1.9461 2.0905 2.6109 2.7699 3.4083 3.4111 5.5269 5.5424 5.8267 5.8883 6.1087 6.1147 6.4295 6.4542 6.8252 6.8335 10.9360 10.9668 k = 0.5000-0.0444 0.5810 ( 2396 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3577 -36.3575 -36.3573 -4.8945 -4.8899 1.9676 2.1324 2.5613 2.7410 3.4023 3.4053 5.5257 5.5414 5.8246 5.8863 6.1087 6.1146 6.4303 6.4553 6.8349 6.8424 11.0379 11.0709 k = 0.5000-0.0333 0.5888 ( 2384 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3576 -36.3574 -36.3573 -4.8944 -4.8897 1.9858 2.1740 2.5135 2.7168 3.3977 3.4007 5.5249 5.5406 5.8230 5.8846 6.1088 6.1146 6.4310 6.4563 6.8424 6.8494 11.1307 11.1661 k = 0.5000-0.0222 0.5967 ( 2388 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3576 -36.3575 -36.3573 -4.8943 -4.8897 1.9998 2.2134 2.4695 2.6985 3.3944 3.3975 5.5242 5.5400 5.8218 5.8835 6.1088 6.1145 6.4315 6.4569 6.8478 6.8544 11.2077 11.2456 k = 0.5000-0.0111 0.6045 ( 2400 PWs) bands (ev): -65.3172 -65.3172 -37.3833 -37.3826 -36.3586 -36.3576 -36.3575 -36.3573 -4.8943 -4.8896 2.0086 2.2458 2.4344 2.6870 3.3924 3.3955 5.5237 5.5396 5.8211 5.8828 6.1086 6.1144 6.4317 6.4572 6.8511 6.8574 11.2600 11.2999 k = 0.5000 0.0000 0.6124 ( 2400 PWs) bands (ev): -65.3172 -65.3172 -37.3833 -37.3826 -36.3586 -36.3576 -36.3575 -36.3573 -4.8943 -4.8896 2.0117 2.2598 2.4195 2.6831 3.3917 3.3948 5.5236 5.5395 5.8209 5.8826 6.1086 6.1144 6.4318 6.4573 6.8522 6.8584 11.2787 11.3195 k = 0.5000 0.0000 0.6124 ( 2400 PWs) bands (ev): -65.3172 -65.3172 -37.3833 -37.3826 -36.3586 -36.3576 -36.3575 -36.3573 -4.8943 -4.8896 2.0117 2.2598 2.4195 2.6831 3.3917 3.3948 5.5236 5.5395 5.8209 5.8826 6.1086 6.1144 6.4318 6.4573 6.8522 6.8584 11.2787 11.3195 k = 0.4931 0.0120 0.6124 ( 2400 PWs) bands (ev): -65.3172 -65.3172 -37.3833 -37.3826 -36.3586 -36.3576 -36.3575 -36.3573 -4.8945 -4.8898 2.0100 2.2524 2.4271 2.6850 3.3925 3.3960 5.5241 5.5400 5.8213 5.8830 6.1086 6.1146 6.4318 6.4577 6.8519 6.8583 11.2676 11.3081 k = 0.4861 0.0241 0.6124 ( 2390 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3576 -36.3575 -36.3573 -4.8951 -4.8904 2.0052 2.2341 2.4459 2.6903 3.3951 3.3993 5.5255 5.5416 5.8227 5.8843 6.1085 6.1152 6.4321 6.4589 6.8512 6.8578 11.2332 11.2729 k = 0.4792 0.0361 0.6124 ( 2384 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3576 -36.3574 -36.3573 -4.8960 -4.8914 1.9976 2.2107 2.4697 2.6982 3.3996 3.4048 5.5276 5.5441 5.8253 5.8869 6.1079 6.1159 6.4327 6.4610 6.8497 6.8570 11.1755 11.2143 k = 0.4722 0.0481 0.6124 ( 2394 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3576 -36.3575 -36.3573 -4.8972 -4.8926 1.9880 2.1854 2.4950 2.7080 3.4062 3.4124 5.5300 5.5472 5.8291 5.8907 6.1069 6.1168 6.4336 6.4639 6.8473 6.8555 11.0975 11.1354 k = 0.4653 0.0601 0.6124 ( 2395 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3576 -36.3575 -36.3573 -4.8986 -4.8940 1.9767 2.1601 2.5198 2.7187 3.4149 3.4219 5.5328 5.5508 5.8346 5.8960 6.1054 6.1177 6.4351 6.4678 6.8441 6.8533 11.0044 11.0413 k = 0.4583 0.0722 0.6124 ( 2395 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3577 -36.3575 -36.3573 -4.9002 -4.8956 1.9644 2.1355 2.5431 2.7298 3.4255 3.4332 5.5356 5.5547 5.8417 5.9028 6.1035 6.1184 6.4373 6.4726 6.8398 6.8502 10.9019 10.9375 k = 0.4514 0.0842 0.6124 ( 2392 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3577 -36.3574 -36.3573 -4.9018 -4.8973 1.9516 2.1121 2.5645 2.7406 3.4377 3.4461 5.5383 5.5587 5.8504 5.9112 6.1010 6.1189 6.4403 6.4783 6.8344 6.8463 10.7953 10.8294 k = 0.4444 0.0962 0.6124 ( 2398 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3586 -36.3577 -36.3575 -36.3573 -4.9035 -4.8990 1.9387 2.0903 2.5836 2.7507 3.4512 3.4600 5.5407 5.5625 5.8608 5.9210 6.0980 6.1190 6.4442 6.4848 6.8279 6.8413 10.6886 10.7211 k = 0.4375 0.1083 0.6124 ( 2399 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3577 -36.3575 -36.3573 -4.9051 -4.9008 1.9261 2.0702 2.6003 2.7599 3.4655 3.4747 5.5430 5.5661 5.8726 5.9320 6.0945 6.1187 6.4492 6.4923 6.8204 6.8354 10.5852 10.6159 k = 0.4306 0.1203 0.6124 ( 2393 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3577 -36.3574 -36.3572 -4.9067 -4.9024 1.9142 2.0519 2.6147 2.7679 3.4802 3.4896 5.5449 5.5693 5.8857 5.9441 6.0904 6.1179 6.4552 6.5006 6.8118 6.8284 10.4874 10.5162 k = 0.4236 0.1323 0.6124 ( 2389 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3577 -36.3574 -36.3572 -4.9082 -4.9040 1.9031 2.0357 2.6269 2.7748 3.4948 3.5043 5.5465 5.5722 5.8998 5.9568 6.0859 6.1165 6.4622 6.5097 6.8023 6.8206 10.3972 10.4242 k = 0.4167 0.1443 0.6124 ( 2393 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3577 -36.3574 -36.3572 -4.9096 -4.9054 1.8931 2.0214 2.6369 2.7806 3.5087 3.5181 5.5478 5.5746 5.9143 5.9697 6.0808 6.1145 6.4700 6.5191 6.7921 6.8121 10.3162 10.3414 k = 0.4097 0.1564 0.6124 ( 2392 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3577 -36.3574 -36.3572 -4.9109 -4.9067 1.8844 2.0093 2.6451 2.7853 3.5214 3.5307 5.5488 5.5765 5.9291 5.9821 6.0754 6.1119 6.4784 6.5287 6.7816 6.8033 10.2457 10.2690 k = 0.4028 0.1684 0.6124 ( 2382 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3826 -36.3585 -36.3577 -36.3574 -36.3572 -4.9119 -4.9078 1.8771 1.9993 2.6515 2.7890 3.5325 3.5417 5.5497 5.5781 5.9434 5.9935 6.0700 6.1088 6.4870 6.5382 6.7714 6.7946 10.1867 10.2082 k = 0.3958 0.1804 0.6124 ( 2385 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3826 -36.3585 -36.3577 -36.3574 -36.3572 -4.9127 -4.9087 1.8714 1.9915 2.6563 2.7918 3.5416 3.5506 5.5502 5.5792 5.9567 6.0028 6.0649 6.1054 6.4950 6.5466 6.7620 6.7866 10.1400 10.1599 k = 0.3889 0.1925 0.6124 ( 2387 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3826 -36.3585 -36.3577 -36.3574 -36.3572 -4.9134 -4.9093 1.8672 1.9859 2.6596 2.7937 3.5483 3.5571 5.5505 5.5800 5.9682 6.0091 6.0610 6.1021 6.5016 6.5535 6.7544 6.7801 10.1063 10.1249 k = 0.3819 0.2045 0.6124 ( 2388 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3826 -36.3585 -36.3577 -36.3574 -36.3572 -4.9137 -4.9097 1.8647 1.9826 2.6616 2.7948 3.5524 3.5611 5.5508 5.5805 5.9765 6.0120 6.0589 6.0996 6.5060 6.5580 6.7494 6.7757 10.0859 10.1036 k = 0.3750 0.2165 0.6124 ( 2382 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3826 -36.3585 -36.3577 -36.3574 -36.3572 -4.9139 -4.9098 1.8638 1.9815 2.6622 2.7952 3.5538 3.5625 5.5509 5.5807 5.9797 6.0126 6.0583 6.0987 6.5076 6.5596 6.7477 6.7743 10.0790 10.0965 k = 0.3750 0.2165 0.6124 ( 2382 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3826 -36.3585 -36.3577 -36.3574 -36.3572 -4.9139 -4.9098 1.8638 1.9815 2.6622 2.7952 3.5538 3.5625 5.5509 5.5807 5.9797 6.0126 6.0583 6.0987 6.5076 6.5596 6.7477 6.7743 10.0790 10.0965 k = 0.3681 0.2125 0.6010 ( 2394 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3577 -36.3574 -36.3572 -4.9181 -4.9140 1.8863 2.0209 2.6091 2.7600 3.5550 3.5636 5.5575 5.5882 5.9702 6.0031 6.0765 6.1170 6.5045 6.5585 6.7810 6.8075 10.1115 10.1277 k = 0.3611 0.2085 0.5897 ( 2394 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3577 -36.3574 -36.3572 -4.9231 -4.9189 1.9073 2.0615 2.5577 2.7292 3.5568 3.5652 5.5660 5.5975 5.9604 5.9931 6.0958 6.1363 6.5005 6.5566 6.8157 6.8421 10.1442 10.1592 k = 0.3542 0.2045 0.5784 ( 2394 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3576 -36.3574 -36.3572 -4.9288 -4.9246 1.9262 2.1031 2.5085 2.7038 3.5590 3.5672 5.5762 5.6085 5.9505 5.9828 6.1158 6.1563 6.4958 6.5540 6.8516 6.8778 10.1774 10.1910 k = 0.3472 0.2005 0.5670 ( 2390 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3826 -36.3585 -36.3576 -36.3574 -36.3571 -4.9353 -4.9310 1.9425 2.1451 2.4622 2.6844 3.5616 3.5696 5.5883 5.6212 5.9406 5.9726 6.1361 6.1764 6.4909 6.5510 6.8888 6.9148 10.2110 10.2233 k = 0.3403 0.1965 0.5557 ( 2382 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3825 -36.3585 -36.3575 -36.3574 -36.3571 -4.9426 -4.9383 1.9557 2.1869 2.4199 2.6717 3.5644 3.5723 5.6022 5.6357 5.9307 5.9624 6.1564 6.1963 6.4861 6.5480 6.9270 6.9528 10.2452 10.2559 k = 0.3333 0.1925 0.5443 ( 2381 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3825 -36.3585 -36.3575 -36.3574 -36.3571 -4.9508 -4.9465 1.9657 2.2259 2.3841 2.6661 3.5674 3.5753 5.6178 5.6521 5.9209 5.9524 6.1763 6.2155 6.4822 6.5453 6.9663 6.9919 10.2799 10.2890 k = 0.3264 0.1884 0.5330 ( 2385 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3825 -36.3585 -36.3575 -36.3574 -36.3571 -4.9599 -4.9557 1.9725 2.2544 2.3627 2.6676 3.5706 3.5784 5.6353 5.6702 5.9111 5.9425 6.1955 6.2331 6.4797 6.5432 7.0065 7.0319 10.3150 10.3223 k = 0.3194 0.1844 0.5217 ( 2393 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3825 -36.3585 -36.3576 -36.3573 -36.3571 -4.9699 -4.9658 1.9765 2.2567 2.3714 2.6758 3.5739 3.5816 5.6545 5.6902 5.9016 5.9328 6.2137 6.2485 6.4796 6.5424 7.0477 7.0729 10.3505 10.3558 k = 0.3125 0.1804 0.5103 ( 2393 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3825 -36.3585 -36.3576 -36.3573 -36.3570 -4.9809 -4.9768 1.9782 2.2381 2.4051 2.6904 3.5773 3.5849 5.6756 5.7120 5.8923 5.9234 6.2305 6.2609 6.4829 6.5434 7.0897 7.1147 10.3861 10.3893 k = 0.3056 0.1764 0.4990 ( 2393 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3825 -36.3584 -36.3576 -36.3573 -36.3570 -4.9929 -4.9889 1.9785 2.2146 2.4476 2.7103 3.5807 3.5883 5.6982 5.7356 5.8834 5.9145 6.2455 6.2696 6.4905 6.5467 7.1325 7.1573 10.4217 10.4225 k = 0.2986 0.1724 0.4876 ( 2385 PWs) bands (ev): -65.3172 -65.3172 -37.3830 -37.3824 -36.3584 -36.3575 -36.3572 -36.3570 -5.0058 -5.0019 1.9781 2.1921 2.4931 2.7348 3.5841 3.5917 5.7224 5.7609 5.8750 5.9060 6.2586 6.2745 6.5026 6.5529 7.1760 7.2006 10.4549 10.4569 k = 0.2917 0.1684 0.4763 ( 2383 PWs) bands (ev): -65.3172 -65.3172 -37.3830 -37.3824 -36.3583 -36.3575 -36.3572 -36.3569 -5.0198 -5.0160 1.9778 2.1722 2.5397 2.7631 3.5874 3.5951 5.7476 5.7873 5.8672 5.8983 6.2695 6.2760 6.5190 6.5622 7.2201 7.2445 10.4860 10.4911 k = 0.2847 0.1644 0.4649 ( 2391 PWs) bands (ev): -65.3172 -65.3172 -37.3830 -37.3824 -36.3583 -36.3575 -36.3572 -36.3569 -5.0347 -5.0311 1.9784 2.1557 2.5867 2.7942 3.5907 3.5985 5.7734 5.8140 5.8609 5.8916 6.2751 6.2786 6.5393 6.5747 7.2648 7.2889 10.5151 10.5239 k = 0.2778 0.1604 0.4536 ( 2391 PWs) bands (ev): -65.3172 -65.3172 -37.3829 -37.3824 -36.3583 -36.3576 -36.3571 -36.3569 -5.0506 -5.0471 1.9805 2.1430 2.6337 2.8274 3.5940 3.6018 5.7987 5.8350 5.8617 5.8869 6.2730 6.2866 6.5627 6.5904 7.3100 7.3339 10.5414 10.5544 k = 0.2708 0.1564 0.4423 ( 2395 PWs) bands (ev): -65.3173 -65.3173 -37.3829 -37.3824 -36.3583 -36.3576 -36.3570 -36.3569 -5.0675 -5.0641 1.9844 2.1341 2.6802 2.8620 3.5971 3.6049 5.8209 5.8375 5.8820 5.8861 6.2710 6.2941 6.5887 6.6092 7.3555 7.3791 10.5636 10.5816 k = 0.2639 0.1524 0.4309 ( 2391 PWs) bands (ev): -65.3173 -65.3173 -37.3829 -37.3824 -36.3582 -36.3576 -36.3570 -36.3568 -5.0852 -5.0820 1.9907 2.1291 2.7261 2.8976 3.6001 3.6080 5.8328 5.8353 5.8934 5.9097 6.2706 6.3024 6.6167 6.6306 7.4012 7.4247 10.5807 10.6043 k = 0.2569 0.1483 0.4196 ( 2395 PWs) bands (ev): -65.3173 -65.3173 -37.3829 -37.3824 -36.3582 -36.3576 -36.3570 -36.3568 -5.1038 -5.1007 1.9996 2.1280 2.7711 2.9336 3.6030 3.6110 5.8274 5.8399 5.9099 5.9371 6.2735 6.3128 6.6464 6.6544 7.4471 7.4703 10.5911 10.6212 k = 0.2500 0.1443 0.4082 ( 2395 PWs) bands (ev): -65.3173 -65.3173 -37.3828 -37.3824 -36.3582 -36.3575 -36.3569 -36.3568 -5.1233 -5.1203 2.0113 2.1309 2.8150 2.9694 3.6058 3.6138 5.8223 5.8391 5.9305 5.9620 6.2814 6.3268 6.6776 6.6803 7.4931 7.5161 10.5935 10.6305 k = 0.2431 0.1403 0.3969 ( 2391 PWs) bands (ev): -65.3173 -65.3173 -37.3828 -37.3823 -36.3581 -36.3575 -36.3569 -36.3567 -5.1435 -5.1407 2.0259 2.1378 2.8577 3.0049 3.6084 3.6164 5.8176 5.8363 5.9505 5.9825 6.2963 6.3458 6.7079 6.7101 7.5390 7.5617 10.5869 10.6309 k = 0.2361 0.1363 0.3856 ( 2391 PWs) bands (ev): -65.3173 -65.3173 -37.3827 -37.3823 -36.3580 -36.3575 -36.3568 -36.3567 -5.1644 -5.1618 2.0436 2.1484 2.8989 3.0396 3.6109 3.6189 5.8135 5.8332 5.9675 5.9974 6.3195 6.3710 6.7371 6.7438 7.5848 7.6072 10.5705 10.6210 k = 0.2292 0.1323 0.3742 ( 2399 PWs) bands (ev): -65.3173 -65.3173 -37.3827 -37.3823 -36.3580 -36.3575 -36.3568 -36.3567 -5.1859 -5.1835 2.0643 2.1628 2.9385 3.0731 3.6133 3.6212 5.8100 5.8300 5.9807 6.0065 6.3514 6.4031 6.7677 6.7786 7.6302 7.6524 10.5442 10.6002 k = 0.2222 0.1283 0.3629 ( 2403 PWs) bands (ev): -65.3173 -65.3173 -37.3827 -37.3823 -36.3579 -36.3575 -36.3568 -36.3567 -5.2080 -5.2058 2.0881 2.1807 2.9764 3.1054 3.6156 3.6233 5.8072 5.8274 5.9897 6.0105 6.3914 6.4423 6.7997 6.8146 7.6752 7.6972 10.5086 10.5684 k = 0.2153 0.1243 0.3515 ( 2403 PWs) bands (ev): -65.3173 -65.3173 -37.3826 -37.3823 -36.3579 -36.3574 -36.3568 -36.3567 -5.2306 -5.2286 2.1148 2.2022 3.0126 3.1362 3.6177 3.6253 5.8052 5.8253 5.9949 6.0104 6.4384 6.4882 6.8330 6.8518 7.7198 7.7415 10.4644 10.5262 k = 0.2083 0.1203 0.3402 ( 2401 PWs) bands (ev): -65.3173 -65.3173 -37.3826 -37.3822 -36.3578 -36.3574 -36.3567 -36.3566 -5.2536 -5.2517 2.1445 2.2270 3.0468 3.1652 3.6198 3.6271 5.8039 5.8238 5.9971 6.0075 6.4911 6.5401 6.8675 6.8904 7.7637 7.7852 10.4130 10.4748 k = 0.2014 0.1163 0.3289 ( 2401 PWs) bands (ev): -65.3173 -65.3173 -37.3825 -37.3822 -36.3577 -36.3573 -36.3567 -36.3566 -5.2770 -5.2752 2.1769 2.2550 3.0791 3.1925 3.6218 3.6288 5.8033 5.8229 5.9968 6.0027 6.5485 6.5972 6.9034 6.9303 7.8069 7.8282 10.3553 10.4155 k = 0.1944 0.1123 0.3175 ( 2401 PWs) bands (ev): -65.3173 -65.3173 -37.3825 -37.3822 -36.3577 -36.3573 -36.3566 -36.3566 -5.3005 -5.2989 2.2120 2.2859 3.1094 3.2178 3.6237 3.6302 5.8034 5.8227 5.9948 5.9968 6.6096 6.6587 6.9408 6.9717 7.8492 7.8703 10.2926 10.3498 k = 0.1875 0.1083 0.3062 ( 2401 PWs) bands (ev): -65.3173 -65.3173 -37.3824 -37.3822 -36.3576 -36.3572 -36.3566 -36.3565 -5.3242 -5.3228 2.2496 2.3195 3.1378 3.2413 3.6255 3.6315 5.8043 5.8232 5.9903 5.9916 6.6735 6.7237 6.9799 7.0149 7.8906 7.9114 10.2259 10.2790 k = 0.1806 0.1042 0.2948 ( 2395 PWs) bands (ev): -65.3173 -65.3173 -37.3823 -37.3821 -36.3575 -36.3572 -36.3565 -36.3565 -5.3480 -5.3467 2.2894 2.3556 3.1642 3.2628 3.6273 3.6326 5.8059 5.8244 5.9836 5.9875 6.7397 6.7915 7.0210 7.0601 7.9309 7.9515 10.1559 10.2042 k = 0.1736 0.1002 0.2835 ( 2399 PWs) bands (ev): -65.3173 -65.3173 -37.3823 -37.3821 -36.3574 -36.3571 -36.3565 -36.3565 -5.3717 -5.3705 2.3313 2.3939 3.1889 3.2825 3.6289 3.6335 5.8082 5.8261 5.9769 5.9830 6.8072 6.8609 7.0645 7.1076 7.9700 7.9904 10.0833 10.1264 k = 0.1667 0.0962 0.2722 ( 2403 PWs) bands (ev): -65.3173 -65.3173 -37.3822 -37.3821 -36.3573 -36.3571 -36.3565 -36.3564 -5.3953 -5.3943 2.3749 2.4341 3.2118 3.3004 3.6304 3.6342 5.8111 5.8286 5.9705 5.9783 6.8753 6.9307 7.1113 7.1578 8.0079 8.0281 10.0088 10.0464 k = 0.1597 0.0922 0.2608 ( 2407 PWs) bands (ev): -65.3173 -65.3173 -37.3822 -37.3820 -36.3573 -36.3570 -36.3565 -36.3564 -5.4187 -5.4178 2.4201 2.4760 3.2332 3.3167 3.6317 3.6347 5.8147 5.8316 5.9644 5.9736 6.9432 6.9994 7.1624 7.2109 8.0445 8.0646 9.9328 9.9649 k = 0.1528 0.0882 0.2495 ( 2407 PWs) bands (ev): -65.3173 -65.3173 -37.3822 -37.3820 -36.3572 -36.3570 -36.3564 -36.3564 -5.4418 -5.4410 2.4664 2.5191 3.2532 3.3315 3.6329 3.6350 5.8188 5.8352 5.9588 5.9690 7.0102 7.0653 7.2193 7.2676 8.0797 8.0996 9.8558 9.8824 k = 0.1458 0.0842 0.2381 ( 2415 PWs) bands (ev): -65.3173 -65.3173 -37.3821 -37.3820 -36.3571 -36.3570 -36.3564 -36.3564 -5.4645 -5.4638 2.5136 2.5631 3.2720 3.3451 3.6339 3.6352 5.8235 5.8393 5.9536 5.9645 7.0757 7.1271 7.2825 7.3277 8.1135 8.1333 9.7782 9.7995 k = 0.1389 0.0802 0.2268 ( 2415 PWs) bands (ev): -65.3173 -65.3173 -37.3821 -37.3820 -36.3570 -36.3569 -36.3564 -36.3564 -5.4868 -5.4861 2.5613 2.6076 3.2899 3.3577 3.6346 3.6351 5.8287 5.8439 5.9491 5.9604 7.1392 7.1847 7.3519 7.3915 8.1459 8.1655 9.7003 9.7165 k = 0.1319 0.0762 0.2155 ( 2409 PWs) bands (ev): -65.3173 -65.3173 -37.3820 -37.3819 -36.3570 -36.3568 -36.3563 -36.3563 -5.5085 -5.5079 2.6091 2.6521 3.3071 3.3696 3.6348 3.6351 5.8344 5.8489 5.9450 5.9567 7.2006 7.2389 7.4260 7.4584 8.1767 8.1964 9.6225 9.6339 k = 0.1250 0.0722 0.2041 ( 2401 PWs) bands (ev): -65.3173 -65.3173 -37.3819 -37.3818 -36.3568 -36.3567 -36.3563 -36.3563 -5.5295 -5.5291 2.6566 2.6963 3.3239 3.3811 3.6343 3.6353 5.8405 5.8543 5.9415 5.9532 7.2602 7.2911 7.5030 7.5278 8.2061 8.2258 9.5449 9.5520 k = 0.1181 0.0682 0.1928 ( 2405 PWs) bands (ev): -65.3173 -65.3173 -37.3819 -37.3818 -36.3568 -36.3567 -36.3563 -36.3563 -5.5499 -5.5495 2.7032 2.7395 3.3407 3.3924 3.6336 3.6352 5.8468 5.8600 5.9384 5.9501 7.3181 7.3421 7.5814 7.5987 8.2341 8.2538 9.4680 9.4710 k = 0.1111 0.0642 0.1814 ( 2413 PWs) bands (ev): -65.3174 -65.3174 -37.3819 -37.3818 -36.3567 -36.3566 -36.3563 -36.3563 -5.5695 -5.5691 2.7485 2.7813 3.3576 3.4039 3.6326 3.6348 5.8533 5.8658 5.9358 5.9473 7.3747 7.3925 7.6598 7.6701 8.2606 8.2805 9.3913 9.3919 k = 0.1042 0.0601 0.1701 ( 2413 PWs) bands (ev): -65.3174 -65.3174 -37.3818 -37.3818 -36.3567 -36.3566 -36.3563 -36.3563 -5.5882 -5.5879 2.7920 2.8212 3.3750 3.4159 3.6316 3.6342 5.8600 5.8718 5.9337 5.9448 7.4304 7.4429 7.7371 7.7411 8.2858 8.3059 9.3132 9.3169 k = 0.0972 0.0561 0.1588 ( 2413 PWs) bands (ev): -65.3174 -65.3174 -37.3818 -37.3818 -36.3566 -36.3565 -36.3563 -36.3563 -5.6060 -5.6058 2.8332 2.8588 3.3931 3.4286 3.6304 3.6333 5.8668 5.8779 5.9320 5.9427 7.4853 7.4934 7.8106 7.8122 8.3099 8.3303 9.2369 9.2432 k = 0.0903 0.0521 0.1474 ( 2403 PWs) bands (ev): -65.3173 -65.3173 -37.3817 -37.3817 -36.3565 -36.3564 -36.3562 -36.3562 -5.6229 -5.6227 2.8717 2.8935 3.4121 3.4424 3.6291 3.6322 5.8736 5.8840 5.9306 5.9408 7.5398 7.5441 7.8776 7.8843 8.3331 8.3538 9.1626 9.1712 k = 0.0833 0.0481 0.1361 ( 2401 PWs) bands (ev): -65.3173 -65.3173 -37.3817 -37.3817 -36.3564 -36.3563 -36.3562 -36.3562 -5.6388 -5.6386 2.9069 2.9251 3.4319 3.4572 3.6277 3.6310 5.8803 5.8900 5.9295 5.9392 7.5938 7.5951 7.9412 7.9522 8.3556 8.3764 9.0908 9.1010 k = 0.0764 0.0441 0.1247 ( 2397 PWs) bands (ev): -65.3173 -65.3173 -37.3817 -37.3816 -36.3563 -36.3563 -36.3562 -36.3562 -5.6535 -5.6534 2.9387 2.9534 3.4527 3.4731 3.6262 3.6296 5.8869 5.8958 5.9288 5.9378 7.6462 7.6474 8.0003 8.0149 8.3776 8.3985 9.0215 9.0330 k = 0.0694 0.0401 0.1134 ( 2399 PWs) bands (ev): -65.3174 -65.3174 -37.3816 -37.3816 -36.3563 -36.3562 -36.3562 -36.3562 -5.6672 -5.6671 2.9668 2.9783 3.4740 3.4901 3.6248 3.6280 5.8932 5.9013 5.9282 5.9366 7.6974 7.7004 8.0541 8.0714 8.3996 8.4203 8.9552 8.9673 k = 0.0625 0.0361 0.1021 ( 2393 PWs) bands (ev): -65.3173 -65.3173 -37.3816 -37.3816 -36.3562 -36.3562 -36.3562 -36.3562 -5.6797 -5.6796 2.9912 2.9998 3.4955 3.5078 3.6233 3.6265 5.8992 5.9066 5.9280 5.9356 7.7487 7.7529 8.1017 8.1204 8.4220 8.4418 8.8921 8.9043 k = 0.0556 0.0321 0.0907 ( 2405 PWs) bands (ev): -65.3174 -65.3174 -37.3816 -37.3816 -36.3562 -36.3562 -36.3562 -36.3562 -5.6909 -5.6909 3.0119 3.0180 3.5168 3.5258 3.6219 3.6249 5.9048 5.9113 5.9278 5.9347 7.7997 7.8047 8.1422 8.1612 8.4447 8.4632 8.8326 8.8445 k = 0.0486 0.0281 0.0794 ( 2409 PWs) bands (ev): -65.3174 -65.3174 -37.3816 -37.3816 -36.3562 -36.3562 -36.3562 -36.3562 -5.7010 -5.7009 3.0292 3.0333 3.5373 3.5437 3.6207 3.6234 5.9099 5.9157 5.9278 5.9339 7.8503 7.8556 8.1752 8.1929 8.4679 8.4842 8.7773 8.7882 k = 0.0417 0.0241 0.0680 ( 2413 PWs) bands (ev): -65.3174 -65.3174 -37.3816 -37.3816 -36.3562 -36.3562 -36.3562 -36.3562 -5.7097 -5.7097 3.0433 3.0459 3.5565 3.5607 3.6195 3.6219 5.9146 5.9195 5.9279 5.9332 7.9003 7.9054 8.2002 8.2154 8.4907 8.5044 8.7268 8.7362 k = 0.0347 0.0200 0.0567 ( 2421 PWs) bands (ev): -65.3174 -65.3174 -37.3816 -37.3816 -36.3562 -36.3562 -36.3562 -36.3562 -5.7172 -5.7172 3.0545 3.0560 3.5737 3.5764 3.6185 3.6206 5.9187 5.9228 5.9281 5.9325 7.9494 7.9538 8.2166 8.2285 8.5125 8.5233 8.6818 8.6894 k = 0.0278 0.0160 0.0454 ( 2421 PWs) bands (ev): -65.3174 -65.3174 -37.3816 -37.3816 -36.3562 -36.3562 -36.3562 -36.3562 -5.7233 -5.7233 3.0632 3.0640 3.5886 3.5901 3.6177 3.6194 5.9222 5.9256 5.9283 5.9319 7.9970 8.0006 8.2243 8.2324 8.5320 8.5400 8.6433 8.6488 k = 0.0208 0.0120 0.0340 ( 2421 PWs) bands (ev): -65.3174 -65.3174 -37.3816 -37.3816 -36.3562 -36.3562 -36.3562 -36.3562 -5.7281 -5.7281 3.0697 3.0700 3.6006 3.6014 3.6171 3.6184 5.9251 5.9276 5.9287 5.9314 8.0428 8.0452 8.2227 8.2274 8.5483 8.5538 8.6123 8.6158 k = 0.0139 0.0080 0.0227 ( 2421 PWs) bands (ev): -65.3174 -65.3174 -37.3816 -37.3816 -36.3562 -36.3562 -36.3562 -36.3562 -5.7316 -5.7316 3.0741 3.0742 3.6094 3.6098 3.6167 3.6176 5.9273 5.9290 5.9291 5.9309 8.0856 8.0869 8.2119 8.2139 8.5607 8.5641 8.5897 8.5916 k = 0.0069 0.0040 0.0113 ( 2421 PWs) bands (ev): -65.3174 -65.3174 -37.3816 -37.3816 -36.3562 -36.3562 -36.3562 -36.3562 -5.7336 -5.7336 3.0766 3.0767 3.6148 3.6150 3.6166 3.6170 5.9289 5.9295 5.9297 5.9303 8.1240 8.1244 8.1928 8.1933 8.5685 8.5702 8.5761 8.5769 k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev): -65.3174 -65.3174 -37.3816 -37.3816 -36.3562 -36.3562 -36.3562 -36.3562 -5.7343 -5.7343 3.0775 3.0775 3.6167 3.6167 3.6167 3.6167 5.9298 5.9298 5.9298 5.9298 8.1481 8.1481 8.1752 8.1752 8.5717 8.5717 8.5717 8.5717 k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev): -65.3174 -65.3174 -37.3816 -37.3816 -36.3562 -36.3562 -36.3562 -36.3562 -5.7343 -5.7343 3.0775 3.0775 3.6167 3.6167 3.6167 3.6167 5.9298 5.9298 5.9298 5.9298 8.1481 8.1481 8.1752 8.1752 8.5717 8.5717 8.5717 8.5717 k = 0.0114 0.0066 0.0046 ( 2421 PWs) bands (ev): -65.3174 -65.3174 -37.3816 -37.3816 -36.3562 -36.3562 -36.3562 -36.3562 -5.7336 -5.7336 3.0766 3.0766 3.6148 3.6148 3.6166 3.6171 5.9289 5.9296 5.9296 5.9303 8.1241 8.1241 8.1932 8.1932 8.5691 8.5709 8.5758 8.5758 k = 0.0227 0.0131 0.0093 ( 2421 PWs) bands (ev): -65.3174 -65.3174 -37.3816 -37.3816 -36.3562 -36.3562 -36.3562 -36.3562 -5.7315 -5.7315 3.0741 3.0741 3.6094 3.6094 3.6168 3.6178 5.9277 5.9290 5.9290 5.9305 8.0855 8.0855 8.2136 8.2136 8.5630 8.5667 8.5881 8.5881 k = 0.0341 0.0197 0.0139 ( 2421 PWs) bands (ev): -65.3174 -65.3174 -37.3816 -37.3816 -36.3562 -36.3562 -36.3562 -36.3562 -5.7281 -5.7281 3.0698 3.0698 3.6006 3.6006 3.6174 3.6188 5.9262 5.9281 5.9281 5.9305 8.0419 8.0419 8.2275 8.2275 8.5537 8.5591 8.6082 8.6082 k = 0.0455 0.0262 0.0186 ( 2418 PWs) bands (ev): -65.3174 -65.3174 -37.3816 -37.3816 -36.3562 -36.3562 -36.3562 -36.3562 -5.7233 -5.7233 3.0635 3.0635 3.5887 3.5887 3.6182 3.6201 5.9244 5.9268 5.9268 5.9301 7.9943 7.9943 8.2341 8.2341 8.5411 8.5483 8.6355 8.6355 k = 0.0568 0.0328 0.0232 ( 2421 PWs) bands (ev): -65.3174 -65.3174 -37.3816 -37.3816 -36.3562 -36.3562 -36.3562 -36.3562 -5.7171 -5.7171 3.0550 3.0550 3.5741 3.5741 3.6194 3.6218 5.9224 5.9252 5.9252 5.9294 7.9435 7.9435 8.2341 8.2341 8.5254 8.5343 8.6689 8.6689 k = 0.0682 0.0394 0.0278 ( 2415 PWs) bands (ev): -65.3174 -65.3174 -37.3816 -37.3816 -36.3562 -36.3562 -36.3562 -36.3562 -5.7096 -5.7096 3.0440 3.0440 3.5573 3.5573 3.6209 3.6237 5.9202 5.9233 5.9233 5.9285 7.8897 7.8897 8.2281 8.2281 8.5069 8.5174 8.7072 8.7072 k = 0.0795 0.0459 0.0325 ( 2409 PWs) bands (ev): -65.3174 -65.3174 -37.3816 -37.3816 -36.3562 -36.3562 -36.3562 -36.3562 -5.7009 -5.7009 3.0301 3.0301 3.5389 3.5389 3.6226 3.6259 5.9178 5.9212 5.9212 5.9275 7.8333 7.8333 8.2172 8.2172 8.4856 8.4976 8.7492 8.7492 k = 0.0909 0.0525 0.0371 ( 2409 PWs) bands (ev): -65.3174 -65.3174 -37.3816 -37.3816 -36.3562 -36.3562 -36.3562 -36.3562 -5.6908 -5.6908 3.0130 3.0130 3.5196 3.5196 3.6246 3.6283 5.9152 5.9189 5.9189 5.9262 7.7744 7.7744 8.2022 8.2022 8.4618 8.4753 8.7939 8.7939 k = 0.1023 0.0590 0.0418 ( 2397 PWs) bands (ev): -65.3174 -65.3174 -37.3816 -37.3816 -36.3562 -36.3562 -36.3562 -36.3562 -5.6795 -5.6795 2.9922 2.9922 3.5001 3.5001 3.6269 3.6310 5.9127 5.9165 5.9165 5.9249 7.7132 7.7132 8.1838 8.1838 8.4359 8.4507 8.8403 8.8403 k = 0.1136 0.0656 0.0464 ( 2394 PWs) bands (ev): -65.3173 -65.3173 -37.3816 -37.3816 -36.3563 -36.3563 -36.3562 -36.3562 -5.6670 -5.6670 2.9675 2.9675 3.4810 3.4810 3.6293 3.6338 5.9101 5.9140 5.9140 5.9236 7.6500 7.6500 8.1625 8.1625 8.4078 8.4239 8.8875 8.8875 k = 0.1250 0.0722 0.0510 ( 2400 PWs) bands (ev): -65.3173 -65.3173 -37.3817 -37.3817 -36.3563 -36.3563 -36.3562 -36.3562 -5.6533 -5.6533 2.9384 2.9384 3.4629 3.4629 3.6320 3.6369 5.9075 5.9114 5.9114 5.9221 7.5850 7.5850 8.1388 8.1388 8.3778 8.3951 8.9348 8.9348 k = 0.1364 0.0787 0.0557 ( 2391 PWs) bands (ev): -65.3173 -65.3173 -37.3816 -37.3816 -36.3564 -36.3564 -36.3561 -36.3561 -5.6386 -5.6386 2.9051 2.9051 3.4463 3.4463 3.6348 3.6401 5.9050 5.9089 5.9089 5.9208 7.5185 7.5185 8.1130 8.1130 8.3463 8.3646 8.9815 8.9815 k = 0.1477 0.0853 0.0603 ( 2391 PWs) bands (ev): -65.3173 -65.3173 -37.3817 -37.3817 -36.3564 -36.3564 -36.3562 -36.3562 -5.6228 -5.6228 2.8674 2.8674 3.4315 3.4315 3.6378 3.6434 5.9027 5.9065 5.9065 5.9196 7.4508 7.4508 8.0856 8.0856 8.3133 8.3326 9.0271 9.0271 k = 0.1591 0.0919 0.0649 ( 2397 PWs) bands (ev): -65.3173 -65.3173 -37.3817 -37.3817 -36.3565 -36.3565 -36.3562 -36.3562 -5.6060 -5.6060 2.8256 2.8256 3.4185 3.4185 3.6409 3.6469 5.9006 5.9041 5.9041 5.9185 7.3821 7.3821 8.0566 8.0566 8.2790 8.2992 9.0710 9.0710 k = 0.1705 0.0984 0.0696 ( 2397 PWs) bands (ev): -65.3173 -65.3173 -37.3818 -37.3818 -36.3566 -36.3566 -36.3562 -36.3562 -5.5882 -5.5882 2.7801 2.7801 3.4073 3.4073 3.6442 3.6504 5.8988 5.9021 5.9021 5.9176 7.3129 7.3129 8.0264 8.0264 8.2437 8.2647 9.1127 9.1127 k = 0.1818 0.1050 0.0742 ( 2409 PWs) bands (ev): -65.3174 -65.3174 -37.3818 -37.3818 -36.3567 -36.3567 -36.3563 -36.3562 -5.5696 -5.5696 2.7312 2.7312 3.3979 3.3979 3.6474 3.6539 5.8973 5.9002 5.9002 5.9170 7.2433 7.2433 7.9952 7.9952 8.2075 8.2292 9.1517 9.1517 k = 0.1932 0.1115 0.0789 ( 2409 PWs) bands (ev): -65.3173 -65.3173 -37.3819 -37.3819 -36.3568 -36.3568 -36.3563 -36.3563 -5.5503 -5.5503 2.6795 2.6795 3.3900 3.3900 3.6508 3.6575 5.8963 5.8988 5.8988 5.9169 7.1737 7.1737 7.9631 7.9631 8.1706 8.1929 9.1879 9.1879 k = 0.2045 0.1181 0.0835 ( 2409 PWs) bands (ev): -65.3173 -65.3173 -37.3819 -37.3819 -36.3569 -36.3569 -36.3563 -36.3563 -5.5302 -5.5302 2.6253 2.6253 3.3836 3.3836 3.6542 3.6611 5.8958 5.8978 5.8978 5.9171 7.1044 7.1044 7.9303 7.9303 8.1332 8.1560 9.2209 9.2209 k = 0.2159 0.1247 0.0881 ( 2409 PWs) bands (ev): -65.3173 -65.3173 -37.3820 -37.3820 -36.3569 -36.3569 -36.3563 -36.3563 -5.5095 -5.5095 2.5693 2.5693 3.3783 3.3783 3.6575 3.6646 5.8958 5.8973 5.8973 5.9178 7.0357 7.0357 7.8969 7.8969 8.0953 8.1185 9.2506 9.2506 k = 0.2273 0.1312 0.0928 ( 2412 PWs) bands (ev): -65.3173 -65.3173 -37.3820 -37.3820 -36.3570 -36.3570 -36.3563 -36.3563 -5.4882 -5.4882 2.5119 2.5119 3.3741 3.3741 3.6609 3.6681 5.8964 5.8972 5.8972 5.9190 6.9680 6.9680 7.8631 7.8631 8.0571 8.0807 9.2770 9.2770 k = 0.2386 0.1378 0.0974 ( 2412 PWs) bands (ev): -65.3173 -65.3173 -37.3820 -37.3820 -36.3571 -36.3571 -36.3564 -36.3563 -5.4665 -5.4665 2.4535 2.4535 3.3707 3.3707 3.6642 3.6715 5.8976 5.8977 5.8977 5.9207 6.9013 6.9013 7.8291 7.8291 8.0188 8.0427 9.3002 9.3002 k = 0.2500 0.1443 0.1021 ( 2418 PWs) bands (ev): -65.3173 -65.3173 -37.3821 -37.3821 -36.3572 -36.3572 -36.3564 -36.3564 -5.4445 -5.4445 2.3945 2.3945 3.3680 3.3680 3.6674 3.6748 5.8987 5.8987 5.8994 5.9229 6.8360 6.8360 7.7949 7.7949 7.9805 8.0045 9.3201 9.3201 k = 0.2614 0.1509 0.1067 ( 2424 PWs) bands (ev): -65.3174 -65.3174 -37.3822 -37.3822 -36.3573 -36.3573 -36.3564 -36.3564 -5.4222 -5.4222 2.3354 2.3354 3.3658 3.3658 3.6706 3.6780 5.9003 5.9003 5.9019 5.9257 6.7723 6.7723 7.7607 7.7607 7.9423 7.9664 9.3371 9.3371 k = 0.2727 0.1575 0.1113 ( 2406 PWs) bands (ev): -65.3173 -65.3173 -37.3821 -37.3821 -36.3573 -36.3573 -36.3564 -36.3564 -5.3998 -5.3998 2.2766 2.2766 3.3642 3.3642 3.6736 3.6811 5.9026 5.9026 5.9053 5.9293 6.7105 6.7105 7.7266 7.7266 7.9044 7.9285 9.3514 9.3514 k = 0.2841 0.1640 0.1160 ( 2403 PWs) bands (ev): -65.3173 -65.3173 -37.3822 -37.3822 -36.3573 -36.3573 -36.3564 -36.3564 -5.3774 -5.3774 2.2182 2.2182 3.3629 3.3629 3.6766 3.6840 5.9055 5.9055 5.9092 5.9333 6.6508 6.6508 7.6927 7.6927 7.8669 7.8909 9.3631 9.3631 k = 0.2955 0.1706 0.1206 ( 2406 PWs) bands (ev): -65.3173 -65.3173 -37.3822 -37.3822 -36.3574 -36.3574 -36.3564 -36.3564 -5.3551 -5.3551 2.1608 2.1608 3.3619 3.3619 3.6794 3.6867 5.9089 5.9089 5.9138 5.9379 6.5932 6.5932 7.6592 7.6592 7.8299 7.8537 9.3724 9.3724 k = 0.3068 0.1771 0.1253 ( 2421 PWs) bands (ev): -65.3173 -65.3173 -37.3823 -37.3823 -36.3575 -36.3575 -36.3565 -36.3565 -5.3331 -5.3331 2.1045 2.1045 3.3611 3.3611 3.6820 3.6892 5.9127 5.9127 5.9190 5.9429 6.5379 6.5379 7.6261 7.6261 7.7936 7.8170 9.3798 9.3798 k = 0.3182 0.1837 0.1299 ( 2418 PWs) bands (ev): -65.3173 -65.3173 -37.3823 -37.3823 -36.3576 -36.3576 -36.3565 -36.3565 -5.3113 -5.3113 2.0498 2.0498 3.3606 3.3606 3.6845 3.6915 5.9172 5.9172 5.9249 5.9486 6.4853 6.4853 7.5937 7.5937 7.7580 7.7811 9.3853 9.3853 k = 0.3295 0.1903 0.1345 ( 2424 PWs) bands (ev): -65.3173 -65.3173 -37.3824 -37.3824 -36.3577 -36.3577 -36.3566 -36.3566 -5.2901 -5.2901 1.9968 1.9968 3.3601 3.3601 3.6869 3.6937 5.9221 5.9221 5.9313 5.9545 6.4354 6.4354 7.5620 7.5620 7.7235 7.7460 9.3893 9.3893 k = 0.3409 0.1968 0.1392 ( 2418 PWs) bands (ev): -65.3173 -65.3173 -37.3824 -37.3824 -36.3577 -36.3577 -36.3566 -36.3565 -5.2694 -5.2694 1.9459 1.9459 3.3598 3.3598 3.6891 3.6956 5.9274 5.9274 5.9383 5.9610 6.3883 6.3883 7.5312 7.5312 7.6900 7.7119 9.3920 9.3920 k = 0.3523 0.2034 0.1438 ( 2418 PWs) bands (ev): -65.3173 -65.3173 -37.3825 -37.3825 -36.3578 -36.3578 -36.3566 -36.3566 -5.2495 -5.2495 1.8973 1.8973 3.3596 3.3596 3.6912 3.6974 5.9329 5.9329 5.9457 5.9677 6.3441 6.3441 7.5015 7.5015 7.6579 7.6790 9.3936 9.3936 k = 0.3636 0.2099 0.1485 ( 2421 PWs) bands (ev): -65.3173 -65.3173 -37.3825 -37.3825 -36.3579 -36.3579 -36.3566 -36.3566 -5.2304 -5.2304 1.8512 1.8512 3.3594 3.3594 3.6931 3.6990 5.9387 5.9387 5.9533 5.9745 6.3030 6.3030 7.4730 7.4730 7.6272 7.6474 9.3943 9.3943 k = 0.3750 0.2165 0.1531 ( 2418 PWs) bands (ev): -65.3173 -65.3173 -37.3825 -37.3825 -36.3579 -36.3579 -36.3566 -36.3566 -5.2123 -5.2123 1.8079 1.8079 3.3593 3.3593 3.6948 3.7004 5.9445 5.9445 5.9612 5.9814 6.2650 6.2650 7.4460 7.4460 7.5981 7.6173 9.3943 9.3943 k = 0.3864 0.2231 0.1577 ( 2418 PWs) bands (ev): -65.3173 -65.3173 -37.3825 -37.3825 -36.3580 -36.3580 -36.3566 -36.3566 -5.1953 -5.1953 1.7676 1.7676 3.3592 3.3592 3.6964 3.7016 5.9502 5.9502 5.9692 5.9883 6.2303 6.2303 7.4204 7.4204 7.5708 7.5889 9.3938 9.3938 k = 0.3977 0.2296 0.1624 ( 2407 PWs) bands (ev): -65.3173 -65.3173 -37.3825 -37.3825 -36.3580 -36.3580 -36.3565 -36.3565 -5.1796 -5.1796 1.7305 1.7305 3.3592 3.3592 3.6979 3.7026 5.9557 5.9557 5.9772 5.9950 6.1990 6.1990 7.3966 7.3966 7.5455 7.5623 9.3929 9.3929 k = 0.4091 0.2362 0.1670 ( 2413 PWs) bands (ev): -65.3173 -65.3173 -37.3826 -37.3826 -36.3581 -36.3581 -36.3566 -36.3566 -5.1651 -5.1651 1.6967 1.6967 3.3591 3.3591 3.6992 3.7035 5.9608 5.9608 5.9850 6.0013 6.1711 6.1711 7.3747 7.3747 7.5223 7.5377 9.3917 9.3917 k = 0.4205 0.2427 0.1716 ( 2407 PWs) bands (ev): -65.3173 -65.3173 -37.3826 -37.3826 -36.3581 -36.3581 -36.3566 -36.3566 -5.1521 -5.1521 1.6665 1.6665 3.3591 3.3591 3.7004 3.7042 5.9655 5.9655 5.9926 6.0072 6.1468 6.1468 7.3548 7.3548 7.5015 7.5154 9.3904 9.3904 k = 0.4318 0.2493 0.1763 ( 2407 PWs) bands (ev): -65.3173 -65.3173 -37.3826 -37.3826 -36.3581 -36.3581 -36.3566 -36.3566 -5.1406 -5.1406 1.6400 1.6400 3.3590 3.3590 3.7014 3.7047 5.9693 5.9693 5.9997 6.0125 6.1261 6.1261 7.3372 7.3372 7.4832 7.4954 9.3891 9.3891 k = 0.4432 0.2559 0.1809 ( 2401 PWs) bands (ev): -65.3173 -65.3173 -37.3826 -37.3826 -36.3581 -36.3581 -36.3566 -36.3566 -5.1307 -5.1307 1.6174 1.6174 3.3590 3.3590 3.7023 3.7051 5.9723 5.9723 6.0061 6.0171 6.1091 6.1091 7.3220 7.3220 7.4676 7.4779 9.3878 9.3878 k = 0.4545 0.2624 0.1856 ( 2401 PWs) bands (ev): -65.3173 -65.3173 -37.3826 -37.3826 -36.3581 -36.3581 -36.3566 -36.3566 -5.1225 -5.1225 1.5987 1.5987 3.3590 3.3590 3.7031 3.7053 5.9744 5.9744 6.0118 6.0208 6.0957 6.0957 7.3093 7.3093 7.4548 7.4632 9.3867 9.3867 k = 0.4659 0.2690 0.1902 ( 2392 PWs) bands (ev): -65.3173 -65.3173 -37.3826 -37.3826 -36.3581 -36.3581 -36.3566 -36.3566 -5.1160 -5.1160 1.5840 1.5840 3.3590 3.3590 3.7038 3.7055 5.9757 5.9757 6.0167 6.0235 6.0857 6.0857 7.2994 7.2994 7.4450 7.4514 9.3857 9.3857 k = 0.4773 0.2756 0.1948 ( 2398 PWs) bands (ev): -65.3173 -65.3173 -37.3826 -37.3826 -36.3581 -36.3581 -36.3566 -36.3566 -5.1114 -5.1114 1.5735 1.5735 3.3589 3.3589 3.7044 3.7055 5.9763 5.9763 6.0206 6.0252 6.0788 6.0788 7.2921 7.2921 7.4382 7.4425 9.3850 9.3850 k = 0.4886 0.2821 0.1995 ( 2392 PWs) bands (ev): -65.3173 -65.3173 -37.3826 -37.3826 -36.3581 -36.3581 -36.3566 -36.3566 -5.1086 -5.1086 1.5672 1.5672 3.3589 3.3589 3.7048 3.7054 5.9766 5.9766 6.0235 6.0258 6.0749 6.0749 7.2878 7.2878 7.4345 7.4367 9.3846 9.3846 k = 0.5000 0.2887 0.2041 ( 2392 PWs) bands (ev): -65.3173 -65.3173 -37.3826 -37.3826 -36.3581 -36.3581 -36.3566 -36.3566 -5.1077 -5.1077 1.5651 1.5651 3.3589 3.3589 3.7052 3.7052 5.9766 5.9766 6.0252 6.0252 6.0737 6.0737 7.2863 7.2863 7.4341 7.4341 9.3844 9.3844 k = 0.5000 0.2887 0.2041 ( 2392 PWs) bands (ev): -65.3173 -65.3173 -37.3826 -37.3826 -36.3581 -36.3581 -36.3566 -36.3566 -5.1077 -5.1077 1.5651 1.5651 3.3589 3.3589 3.7052 3.7052 5.9766 5.9766 6.0252 6.0252 6.0737 6.0737 7.2863 7.2863 7.4341 7.4341 9.3844 9.3844 k = 0.5040 0.2770 0.2107 ( 2392 PWs) bands (ev): -65.3173 -65.3173 -37.3826 -37.3826 -36.3581 -36.3581 -36.3566 -36.3566 -5.1074 -5.1072 1.5643 1.5678 3.3552 3.3604 3.7040 3.7040 5.9717 5.9804 6.0248 6.0249 6.0690 6.0783 7.2837 7.2846 7.4310 7.4311 9.3887 9.3944 k = 0.5081 0.2654 0.2173 ( 2398 PWs) bands (ev): -65.3173 -65.3173 -37.3826 -37.3826 -36.3582 -36.3581 -36.3566 -36.3566 -5.1063 -5.1059 1.5654 1.5725 3.3490 3.3595 3.7005 3.7006 5.9657 5.9832 6.0231 6.0240 6.0648 6.0827 7.2766 7.2783 7.4223 7.4224 9.4069 9.4183 k = 0.5121 0.2538 0.2239 ( 2401 PWs) bands (ev): -65.3173 -65.3173 -37.3827 -37.3826 -36.3582 -36.3581 -36.3566 -36.3566 -5.1045 -5.1038 1.5684 1.5791 3.3403 3.3563 3.6949 3.6953 5.9586 5.9849 6.0196 6.0227 6.0616 6.0866 7.2651 7.2673 7.4086 7.4089 9.4385 9.4553 k = 0.5161 0.2421 0.2305 ( 2407 PWs) bands (ev): -65.3173 -65.3173 -37.3827 -37.3826 -36.3582 -36.3581 -36.3567 -36.3567 -5.1019 -5.1010 1.5733 1.5877 3.3288 3.3505 3.6873 3.6882 5.9504 5.9854 6.0141 6.0211 6.0598 6.0902 7.2489 7.2512 7.3910 7.3919 9.4821 9.5043 k = 0.5202 0.2305 0.2370 ( 2405 PWs) bands (ev): -65.3173 -65.3173 -37.3827 -37.3826 -36.3582 -36.3581 -36.3567 -36.3567 -5.0986 -5.0975 1.5800 1.5981 3.3144 3.3420 3.6782 3.6798 5.9411 5.9846 6.0066 6.0192 6.0597 6.0934 7.2279 7.2298 7.3710 7.3728 9.5365 9.5636 k = 0.5242 0.2188 0.2436 ( 2406 PWs) bands (ev): -65.3173 -65.3173 -37.3828 -37.3826 -36.3583 -36.3580 -36.3567 -36.3567 -5.0946 -5.0933 1.5885 1.6105 3.2968 3.3306 3.6679 3.6705 5.9307 5.9816 5.9983 6.0171 6.0608 6.0962 7.2022 7.2032 7.3495 7.3525 9.5998 9.6317 k = 0.5282 0.2072 0.2502 ( 2404 PWs) bands (ev): -65.3173 -65.3173 -37.3828 -37.3825 -36.3583 -36.3580 -36.3567 -36.3567 -5.0899 -5.0883 1.5988 1.6248 3.2757 3.3159 3.6570 3.6608 5.9192 5.9745 5.9917 6.0147 6.0629 6.0987 7.1719 7.1722 7.3273 7.3318 9.6704 9.7066 k = 0.5323 0.1956 0.2568 ( 2404 PWs) bands (ev): -65.3173 -65.3173 -37.3828 -37.3825 -36.3583 -36.3580 -36.3567 -36.3567 -5.0845 -5.0827 1.6107 1.6409 3.2511 3.2978 3.6459 3.6509 5.9066 5.9629 5.9875 6.0122 6.0657 6.1010 7.1368 7.1388 7.3047 7.3109 9.7463 9.7863 k = 0.5363 0.1839 0.2634 ( 2402 PWs) bands (ev): -65.3173 -65.3173 -37.3828 -37.3825 -36.3583 -36.3580 -36.3568 -36.3567 -5.0785 -5.0765 1.6242 1.6587 3.2228 3.2761 3.6350 3.6414 5.8929 5.9484 5.9843 6.0095 6.0690 6.1032 7.0990 7.1027 7.2818 7.2897 9.8255 9.8686 k = 0.5403 0.1723 0.2700 ( 2410 PWs) bands (ev): -65.3173 -65.3173 -37.3829 -37.3826 -36.3583 -36.3580 -36.3568 -36.3568 -5.0719 -5.0697 1.6393 1.6783 3.1908 3.2507 3.6248 3.6324 5.8780 5.9322 5.9812 6.0066 6.0727 6.1051 7.0593 7.0649 7.2586 7.2681 9.9057 9.9510 k = 0.5444 0.1606 0.2766 ( 2402 PWs) bands (ev): -65.3173 -65.3173 -37.3829 -37.3825 -36.3583 -36.3579 -36.3568 -36.3568 -5.0647 -5.0624 1.6557 1.6996 3.1555 3.2219 3.6155 3.6241 5.8622 5.9146 5.9782 6.0038 6.0769 6.1070 7.0188 7.0263 7.2350 7.2460 9.9846 10.0311 k = 0.5484 0.1490 0.2831 ( 2400 PWs) bands (ev): -65.3173 -65.3173 -37.3829 -37.3825 -36.3583 -36.3579 -36.3568 -36.3568 -5.0571 -5.0546 1.6735 1.7225 3.1171 3.1899 3.6071 3.6165 5.8453 5.8959 5.9751 6.0009 6.0813 6.1088 6.9780 6.9875 7.2109 7.2234 10.0596 10.1057 k = 0.5524 0.1374 0.2897 ( 2400 PWs) bands (ev): -65.3173 -65.3173 -37.3829 -37.3825 -36.3584 -36.3579 -36.3569 -36.3568 -5.0491 -5.0464 1.6923 1.7468 3.0759 3.1551 3.5998 3.6097 5.8277 5.8763 5.9720 5.9981 6.0859 6.1106 6.9375 6.9489 7.1864 7.2002 10.1280 10.1721 k = 0.5565 0.1257 0.2963 ( 2403 PWs) bands (ev): -65.3173 -65.3173 -37.3829 -37.3825 -36.3584 -36.3579 -36.3569 -36.3569 -5.0406 -5.0378 1.7121 1.7724 3.0323 3.1180 3.5934 3.6037 5.8092 5.8560 5.9690 5.9953 6.0908 6.1122 6.8975 6.9111 7.1614 7.1765 10.1874 10.2275 k = 0.5605 0.1141 0.3029 ( 2401 PWs) bands (ev): -65.3173 -65.3173 -37.3830 -37.3825 -36.3584 -36.3579 -36.3570 -36.3569 -5.0319 -5.0289 1.7327 1.7993 2.9870 3.0793 3.5879 3.5984 5.7902 5.8352 5.9661 5.9928 6.0958 6.1138 6.8586 6.8744 7.1360 7.1523 10.2356 10.2701 k = 0.5645 0.1024 0.3095 ( 2396 PWs) bands (ev): -65.3173 -65.3173 -37.3830 -37.3825 -36.3584 -36.3578 -36.3570 -36.3569 -5.0229 -5.0197 1.7537 1.8272 2.9403 3.0395 3.5831 3.5937 5.7707 5.8140 5.9634 5.9905 6.1010 6.1152 6.8208 6.8389 7.1104 7.1278 10.2714 10.2993 k = 0.5685 0.0908 0.3161 ( 2392 PWs) bands (ev): -65.3172 -65.3172 -37.3830 -37.3825 -36.3584 -36.3578 -36.3570 -36.3569 -5.0138 -5.0104 1.7750 1.8558 2.8930 2.9993 3.5791 3.5895 5.7510 5.7927 5.9609 5.9884 6.1062 6.1164 6.7844 6.8050 7.0845 7.1029 10.2949 10.3158 k = 0.5726 0.0792 0.3226 ( 2394 PWs) bands (ev): -65.3173 -65.3172 -37.3830 -37.3825 -36.3584 -36.3578 -36.3571 -36.3570 -5.0045 -5.0011 1.7961 1.8848 2.8457 2.9595 3.5755 3.5858 5.7311 5.7713 5.9587 5.9867 6.1112 6.1173 6.7494 6.7727 7.0584 7.0778 10.3069 10.3211 k = 0.5766 0.0675 0.3292 ( 2394 PWs) bands (ev): -65.3172 -65.3172 -37.3830 -37.3825 -36.3584 -36.3578 -36.3571 -36.3570 -4.9953 -4.9917 1.8166 1.9139 2.7991 2.9208 3.5724 3.5825 5.7114 5.7502 5.9569 5.9854 6.1162 6.1179 6.7161 6.7422 7.0323 7.0526 10.3093 10.3174 k = 0.5806 0.0559 0.3358 ( 2394 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3825 -36.3585 -36.3578 -36.3571 -36.3570 -4.9861 -4.9824 1.8362 1.9424 2.7540 2.8841 3.5697 3.5796 5.6919 5.7295 5.9556 5.9845 6.1180 6.1208 6.6845 6.7137 7.0062 7.0274 10.3039 10.3068 k = 0.5847 0.0442 0.3424 ( 2397 PWs) bands (ev): -65.3173 -65.3172 -37.3831 -37.3826 -36.3585 -36.3578 -36.3572 -36.3571 -4.9770 -4.9732 1.8542 1.9698 2.7114 2.8501 3.5673 3.5770 5.6729 5.7095 5.9547 5.9841 6.1175 6.1250 6.6548 6.6872 6.9802 7.0022 10.2913 10.2927 k = 0.5887 0.0326 0.3490 ( 2399 PWs) bands (ev): -65.3173 -65.3173 -37.3831 -37.3826 -36.3585 -36.3577 -36.3573 -36.3571 -4.9682 -4.9643 1.8702 1.9951 2.6724 2.8197 3.5652 3.5747 5.6546 5.6902 5.9544 5.9843 6.1162 6.1285 6.6272 6.6629 6.9544 6.9772 10.2724 10.2773 k = 0.5927 0.0210 0.3556 ( 2399 PWs) bands (ev): -65.3173 -65.3172 -37.3831 -37.3826 -36.3585 -36.3577 -36.3573 -36.3571 -4.9597 -4.9558 1.8834 2.0171 2.6385 2.7937 3.5633 3.5725 5.6372 5.6719 5.9547 5.9850 6.1141 6.1312 6.6019 6.6409 6.9290 6.9525 10.2514 10.2590 k = 0.5968 0.0093 0.3622 ( 2391 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3826 -36.3585 -36.3577 -36.3573 -36.3571 -4.9517 -4.9476 1.8935 2.0346 2.6112 2.7730 3.5616 3.5706 5.6210 5.6548 5.9556 5.9864 6.1110 6.1329 6.5791 6.6215 6.9040 6.9281 10.2292 10.2391 k = 0.6008-0.0023 0.3687 ( 2387 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3826 -36.3585 -36.3577 -36.3573 -36.3571 -4.9441 -4.9400 1.8999 2.0462 2.5919 2.7580 3.5601 3.5689 5.6060 5.6391 5.9571 5.9884 6.1068 6.1332 6.5591 6.6046 6.8794 6.9041 10.2065 10.2181 k = 0.6048-0.0140 0.3753 ( 2389 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3826 -36.3585 -36.3577 -36.3574 -36.3571 -4.9371 -4.9330 1.9024 2.0507 2.5820 2.7493 3.5586 3.5674 5.5924 5.6249 5.9593 5.9910 6.1014 6.1318 6.5420 6.5903 6.8554 6.8806 10.1837 10.1968 k = 0.6089-0.0256 0.3819 ( 2385 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3826 -36.3585 -36.3577 -36.3574 -36.3571 -4.9308 -4.9266 1.9009 2.0478 2.5819 2.7469 3.5574 3.5660 5.5804 5.6123 5.9622 5.9943 6.0947 6.1287 6.5283 6.5788 6.8322 6.8578 10.1613 10.1755 k = 0.6129-0.0372 0.3885 ( 2391 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3826 -36.3585 -36.3577 -36.3574 -36.3572 -4.9252 -4.9211 1.8958 2.0380 2.5913 2.7509 3.5562 3.5649 5.5701 5.6015 5.9657 5.9981 6.0868 6.1237 6.5179 6.5700 6.8096 6.8356 10.1395 10.1547 k = 0.6169-0.0489 0.3951 ( 2392 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3577 -36.3574 -36.3572 -4.9205 -4.9164 1.8874 2.0226 2.6089 2.7606 3.5553 3.5639 5.5617 5.5926 5.9698 6.0025 6.0780 6.1169 6.5111 6.5639 6.7879 6.8142 10.1184 10.1345 k = 0.6210-0.0605 0.4017 ( 2394 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3577 -36.3574 -36.3572 -4.9167 -4.9126 1.8765 2.0032 2.6330 2.7756 3.5544 3.5631 5.5553 5.5856 5.9745 6.0074 6.0683 6.1084 6.5077 6.5605 6.7672 6.7937 10.0983 10.1150 k = 0.6250-0.0722 0.4082 ( 2382 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3826 -36.3585 -36.3577 -36.3574 -36.3572 -4.9139 -4.9098 1.8638 1.9815 2.6622 2.7952 3.5538 3.5625 5.5509 5.5807 5.9797 6.0126 6.0583 6.0987 6.5076 6.5596 6.7477 6.7743 10.0790 10.0965 k = 0.6250-0.0722 0.4082 ( 2382 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3826 -36.3585 -36.3577 -36.3574 -36.3572 -4.9139 -4.9098 1.8638 1.9815 2.6622 2.7952 3.5538 3.5625 5.5509 5.5807 5.9797 6.0126 6.0583 6.0987 6.5076 6.5596 6.7477 6.7743 10.0790 10.0965 k = 0.6181-0.0682 0.4196 ( 2388 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3826 -36.3585 -36.3577 -36.3574 -36.3572 -4.9137 -4.9097 1.8647 1.9826 2.6616 2.7948 3.5524 3.5611 5.5508 5.5805 5.9765 6.0120 6.0589 6.0996 6.5060 6.5580 6.7494 6.7757 10.0859 10.1036 k = 0.6111-0.0642 0.4309 ( 2387 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3826 -36.3585 -36.3577 -36.3574 -36.3572 -4.9134 -4.9093 1.8672 1.9859 2.6596 2.7937 3.5483 3.5571 5.5505 5.5800 5.9682 6.0091 6.0610 6.1021 6.5016 6.5535 6.7544 6.7801 10.1063 10.1249 k = 0.6042-0.0601 0.4423 ( 2385 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3826 -36.3585 -36.3577 -36.3574 -36.3572 -4.9127 -4.9087 1.8714 1.9915 2.6563 2.7918 3.5416 3.5506 5.5502 5.5792 5.9567 6.0028 6.0649 6.1054 6.4950 6.5466 6.7620 6.7866 10.1400 10.1599 k = 0.5972-0.0561 0.4536 ( 2382 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3826 -36.3585 -36.3577 -36.3574 -36.3572 -4.9119 -4.9078 1.8771 1.9993 2.6515 2.7890 3.5325 3.5417 5.5497 5.5781 5.9434 5.9935 6.0700 6.1088 6.4870 6.5382 6.7714 6.7946 10.1867 10.2082 k = 0.5903-0.0521 0.4649 ( 2392 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3577 -36.3574 -36.3572 -4.9109 -4.9067 1.8844 2.0093 2.6451 2.7853 3.5214 3.5307 5.5488 5.5765 5.9291 5.9821 6.0754 6.1119 6.4784 6.5287 6.7816 6.8033 10.2457 10.2690 k = 0.5833-0.0481 0.4763 ( 2393 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3586 -36.3577 -36.3574 -36.3572 -4.9096 -4.9054 1.8931 2.0214 2.6369 2.7806 3.5087 3.5181 5.5478 5.5746 5.9143 5.9697 6.0808 6.1145 6.4700 6.5191 6.7921 6.8121 10.3162 10.3414 k = 0.5764-0.0441 0.4876 ( 2389 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3577 -36.3574 -36.3572 -4.9082 -4.9040 1.9031 2.0357 2.6269 2.7748 3.4948 3.5043 5.5465 5.5722 5.8998 5.9568 6.0859 6.1165 6.4622 6.5097 6.8023 6.8206 10.3972 10.4242 k = 0.5694-0.0401 0.4990 ( 2393 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3577 -36.3574 -36.3572 -4.9067 -4.9024 1.9142 2.0519 2.6147 2.7679 3.4802 3.4896 5.5449 5.5693 5.8857 5.9441 6.0904 6.1179 6.4552 6.5006 6.8118 6.8284 10.4874 10.5162 k = 0.5625-0.0361 0.5103 ( 2399 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3577 -36.3575 -36.3573 -4.9051 -4.9008 1.9261 2.0702 2.6003 2.7599 3.4655 3.4747 5.5430 5.5661 5.8726 5.9320 6.0945 6.1187 6.4492 6.4923 6.8204 6.8354 10.5852 10.6159 k = 0.5556-0.0321 0.5217 ( 2398 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3586 -36.3577 -36.3575 -36.3573 -4.9035 -4.8990 1.9387 2.0903 2.5836 2.7507 3.4512 3.4600 5.5407 5.5625 5.8608 5.9210 6.0980 6.1190 6.4442 6.4848 6.8279 6.8413 10.6886 10.7211 k = 0.5486-0.0281 0.5330 ( 2392 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3577 -36.3574 -36.3573 -4.9018 -4.8973 1.9516 2.1121 2.5645 2.7406 3.4377 3.4461 5.5383 5.5587 5.8504 5.9112 6.1010 6.1189 6.4403 6.4783 6.8344 6.8463 10.7953 10.8294 k = 0.5417-0.0241 0.5443 ( 2395 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3577 -36.3575 -36.3573 -4.9002 -4.8956 1.9644 2.1355 2.5431 2.7298 3.4255 3.4332 5.5356 5.5547 5.8417 5.9028 6.1035 6.1184 6.4373 6.4726 6.8398 6.8502 10.9019 10.9375 k = 0.5347-0.0200 0.5557 ( 2395 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3576 -36.3575 -36.3573 -4.8986 -4.8940 1.9767 2.1601 2.5198 2.7187 3.4149 3.4219 5.5328 5.5508 5.8346 5.8960 6.1054 6.1177 6.4351 6.4678 6.8441 6.8533 11.0044 11.0413 k = 0.5278-0.0160 0.5670 ( 2394 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3576 -36.3575 -36.3573 -4.8972 -4.8926 1.9880 2.1854 2.4950 2.7080 3.4062 3.4124 5.5300 5.5472 5.8291 5.8907 6.1069 6.1168 6.4336 6.4639 6.8473 6.8555 11.0975 11.1354 k = 0.5208-0.0120 0.5784 ( 2384 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3576 -36.3574 -36.3573 -4.8960 -4.8914 1.9976 2.2107 2.4697 2.6982 3.3996 3.4048 5.5276 5.5441 5.8253 5.8869 6.1079 6.1159 6.4327 6.4610 6.8497 6.8570 11.1755 11.2143 k = 0.5139-0.0080 0.5897 ( 2390 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3576 -36.3575 -36.3573 -4.8951 -4.8904 2.0052 2.2341 2.4459 2.6903 3.3951 3.3993 5.5255 5.5416 5.8227 5.8843 6.1085 6.1152 6.4321 6.4589 6.8512 6.8578 11.2332 11.2729 k = 0.5069-0.0040 0.6010 ( 2400 PWs) bands (ev): -65.3172 -65.3172 -37.3833 -37.3826 -36.3586 -36.3576 -36.3575 -36.3573 -4.8945 -4.8898 2.0100 2.2524 2.4271 2.6850 3.3925 3.3960 5.5241 5.5400 5.8213 5.8830 6.1086 6.1146 6.4318 6.4577 6.8519 6.8583 11.2676 11.3081 k = 0.5000 0.0000 0.6124 ( 2400 PWs) bands (ev): -65.3172 -65.3172 -37.3833 -37.3826 -36.3586 -36.3576 -36.3575 -36.3573 -4.8943 -4.8896 2.0117 2.2598 2.4195 2.6831 3.3917 3.3948 5.5236 5.5395 5.8209 5.8826 6.1086 6.1144 6.4318 6.4573 6.8522 6.8584 11.2787 11.3195 k = 0.5000 0.0000 0.6124 ( 2400 PWs) bands (ev): -65.3172 -65.3172 -37.3833 -37.3826 -36.3586 -36.3576 -36.3575 -36.3573 -4.8943 -4.8896 2.0117 2.2598 2.4195 2.6831 3.3917 3.3948 5.5236 5.5395 5.8209 5.8826 6.1086 6.1144 6.4318 6.4573 6.8522 6.8584 11.2787 11.3195 k = 0.5000 0.0080 0.6010 ( 2400 PWs) bands (ev): -65.3172 -65.3172 -37.3833 -37.3826 -36.3586 -36.3576 -36.3575 -36.3573 -4.8947 -4.8900 2.0114 2.2598 2.4191 2.6830 3.3925 3.3964 5.5245 5.5405 5.8214 5.8830 6.1087 6.1147 6.4320 6.4582 6.8529 6.8592 11.2775 11.3184 k = 0.5000 0.0160 0.5897 ( 2390 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3576 -36.3575 -36.3573 -4.8960 -4.8913 2.0106 2.2594 2.4184 2.6829 3.3952 3.4007 5.5273 5.5436 5.8230 5.8846 6.1089 6.1157 6.4328 6.4608 6.8552 6.8618 11.2738 11.3151 k = 0.5000 0.0241 0.5784 ( 2388 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3576 -36.3575 -36.3573 -4.8982 -4.8935 2.0091 2.2577 2.4184 2.6829 3.3999 3.4073 5.5319 5.5487 5.8255 5.8870 6.1092 6.1171 6.4344 6.4651 6.8589 6.8660 11.2681 11.3098 k = 0.5000 0.0321 0.5670 ( 2396 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3576 -36.3575 -36.3573 -4.9012 -4.8966 2.0067 2.2534 2.4207 2.6837 3.4064 3.4157 5.5383 5.5558 5.8289 5.8902 6.1096 6.1189 6.4371 6.4709 6.8639 6.8719 11.2606 11.3027 k = 0.5000 0.0401 0.5557 ( 2402 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3586 -36.3576 -36.3575 -36.3573 -4.9050 -4.9004 2.0031 2.2451 2.4270 2.6857 3.4146 3.4257 5.5462 5.5647 5.8333 5.8943 6.1102 6.1210 6.4412 6.4782 6.8702 6.8794 11.2517 11.2940 k = 0.5000 0.0481 0.5443 ( 2402 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3586 -36.3576 -36.3575 -36.3573 -4.9096 -4.9050 1.9981 2.2320 2.4383 2.6895 3.4240 3.4369 5.5558 5.5753 5.8385 5.8990 6.1109 6.1232 6.4472 6.4873 6.8780 6.8886 11.2420 11.2840 k = 0.5000 0.0561 0.5330 ( 2402 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3586 -36.3576 -36.3575 -36.3573 -4.9150 -4.9104 1.9913 2.2141 2.4549 2.6958 3.4345 3.4489 5.5668 5.5876 5.8444 5.9044 6.1117 6.1253 6.4553 6.4981 6.8869 6.8993 11.2316 11.2728 k = 0.5000 0.0642 0.5217 ( 2404 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3576 -36.3575 -36.3573 -4.9210 -4.9165 1.9825 2.1921 2.4766 2.7050 3.4455 3.4614 5.5791 5.6013 5.8510 5.9101 6.1124 6.1272 6.4660 6.5108 6.8971 6.9115 11.2206 11.2606 k = 0.5000 0.0722 0.5103 ( 2402 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3577 -36.3575 -36.3572 -4.9276 -4.9232 1.9716 2.1668 2.5028 2.7176 3.4569 3.4740 5.5927 5.6164 5.8581 5.9162 6.1129 6.1289 6.4794 6.5256 6.9084 6.9252 11.2083 11.2476 k = 0.5000 0.0802 0.4990 ( 2396 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3577 -36.3574 -36.3572 -4.9348 -4.9305 1.9585 2.1390 2.5328 2.7337 3.4685 3.4866 5.6073 5.6326 5.8656 5.9225 6.1132 6.1301 6.4959 6.5425 6.9209 6.9403 11.1921 11.2341 k = 0.5000 0.0882 0.4876 ( 2392 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3826 -36.3585 -36.3577 -36.3573 -36.3572 -4.9426 -4.9383 1.9433 2.1093 2.5663 2.7535 3.4799 3.4989 5.6228 5.6498 5.8735 5.9289 6.1132 6.1307 6.5154 6.5618 6.9345 6.9566 11.1666 11.2210 k = 0.5000 0.0962 0.4763 ( 2396 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3826 -36.3585 -36.3577 -36.3573 -36.3572 -4.9507 -4.9465 1.9262 2.0783 2.6028 2.7768 3.4911 3.5107 5.6390 5.6678 5.8815 5.9353 6.1129 6.1309 6.5380 6.5832 6.9491 6.9741 11.1258 11.2049 k = 0.5000 0.1042 0.4649 ( 2392 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3825 -36.3585 -36.3577 -36.3573 -36.3571 -4.9593 -4.9552 1.9074 2.0464 2.6417 2.8036 3.5019 3.5220 5.6560 5.6865 5.8896 5.9417 6.1121 6.1305 6.5637 6.6071 6.9648 6.9929 11.0680 11.1631 k = 0.5000 0.1123 0.4536 ( 2396 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3825 -36.3585 -36.3577 -36.3572 -36.3571 -4.9681 -4.9641 1.8872 2.0141 2.6829 2.8333 3.5123 3.5326 5.6734 5.7057 5.8978 5.9479 6.1108 6.1296 6.5923 6.6333 6.9815 7.0126 10.9966 11.0862 k = 0.5000 0.1203 0.4423 ( 2398 PWs) bands (ev): -65.3173 -65.3173 -37.3831 -37.3826 -36.3585 -36.3577 -36.3572 -36.3571 -4.9772 -4.9733 1.8660 1.9817 2.7257 2.8658 3.5222 3.5427 5.6912 5.7253 5.9058 5.9540 6.1091 6.1284 6.6235 6.6618 6.9991 7.0333 10.9165 10.9985 k = 0.5000 0.1283 0.4309 ( 2398 PWs) bands (ev): -65.3173 -65.3173 -37.3831 -37.3825 -36.3584 -36.3578 -36.3572 -36.3571 -4.9865 -4.9827 1.8439 1.9494 2.7699 2.9005 3.5317 3.5521 5.7092 5.7453 5.9138 5.9600 6.1069 6.1268 6.6569 6.6926 7.0177 7.0549 10.8313 10.9076 k = 0.5000 0.1363 0.4196 ( 2398 PWs) bands (ev): -65.3173 -65.3173 -37.3831 -37.3825 -36.3584 -36.3578 -36.3571 -36.3570 -4.9958 -4.9922 1.8214 1.9176 2.8151 2.9369 3.5408 3.5609 5.7275 5.7654 5.9215 5.9657 6.1042 6.1250 6.6924 6.7255 7.0371 7.0772 10.7429 10.8153 k = 0.5000 0.1443 0.4082 ( 2392 PWs) bands (ev): -65.3172 -65.3172 -37.3830 -37.3825 -36.3584 -36.3578 -36.3571 -36.3570 -5.0051 -5.0016 1.7988 1.8864 2.8609 2.9745 3.5496 3.5693 5.7458 5.7856 5.9290 5.9713 6.1011 6.1231 6.7294 6.7605 7.0575 7.1001 10.6526 10.7219 k = 0.5000 0.1524 0.3969 ( 2400 PWs) bands (ev): -65.3173 -65.3173 -37.3830 -37.3825 -36.3584 -36.3578 -36.3570 -36.3570 -5.0144 -5.0111 1.7762 1.8559 2.9067 3.0128 3.5581 3.5772 5.7639 5.8057 5.9362 5.9765 6.0977 6.1210 6.7675 6.7973 7.0786 7.1234 10.5608 10.6277 k = 0.5000 0.1604 0.3856 ( 2400 PWs) bands (ev): -65.3173 -65.3173 -37.3830 -37.3825 -36.3584 -36.3578 -36.3570 -36.3569 -5.0236 -5.0204 1.7540 1.8265 2.9523 3.0512 3.5665 3.5849 5.7819 5.8257 5.9431 5.9816 6.0941 6.1189 6.8066 6.8358 7.1004 7.1470 10.4682 10.5329 k = 0.5000 0.1684 0.3742 ( 2404 PWs) bands (ev): -65.3173 -65.3173 -37.3830 -37.3825 -36.3584 -36.3579 -36.3570 -36.3569 -5.0325 -5.0295 1.7324 1.7982 2.9971 3.0892 3.5750 3.5924 5.7997 5.8454 5.9496 5.9865 6.0903 6.1167 6.8464 6.8756 7.1228 7.1706 10.3750 10.4375 k = 0.5000 0.1764 0.3629 ( 2406 PWs) bands (ev): -65.3173 -65.3173 -37.3830 -37.3825 -36.3584 -36.3579 -36.3570 -36.3569 -5.0412 -5.0384 1.7114 1.7711 3.0406 3.1262 3.5836 3.6000 5.8170 5.8648 5.9558 5.9911 6.0863 6.1145 6.8867 6.9164 7.1458 7.1940 10.2815 10.3418 k = 0.5000 0.1844 0.3515 ( 2400 PWs) bands (ev): -65.3173 -65.3173 -37.3829 -37.3825 -36.3584 -36.3579 -36.3569 -36.3568 -5.0496 -5.0469 1.6915 1.7454 3.0825 3.1616 3.5926 3.6077 5.8339 5.8837 5.9616 5.9954 6.0824 6.1124 6.9275 6.9578 7.1692 7.2171 10.1883 10.2460 k = 0.5000 0.1925 0.3402 ( 2398 PWs) bands (ev): -65.3173 -65.3173 -37.3829 -37.3825 -36.3583 -36.3579 -36.3568 -36.3568 -5.0576 -5.0551 1.6726 1.7211 3.1223 3.1949 3.6021 3.6157 5.8502 5.9020 5.9669 5.9995 6.0785 6.1102 6.9686 6.9991 7.1930 7.2398 10.0957 10.1507 k = 0.5000 0.2005 0.3289 ( 2400 PWs) bands (ev): -65.3173 -65.3173 -37.3829 -37.3825 -36.3583 -36.3579 -36.3568 -36.3568 -5.0652 -5.0628 1.6549 1.6984 3.1595 3.2257 3.6121 3.6240 5.8659 5.9196 5.9719 6.0033 6.0747 6.1080 7.0097 7.0399 7.2171 7.2617 10.0045 10.0564 k = 0.5000 0.2085 0.3175 ( 2402 PWs) bands (ev): -65.3173 -65.3173 -37.3828 -37.3825 -36.3583 -36.3580 -36.3568 -36.3568 -5.0722 -5.0701 1.6385 1.6773 3.1938 3.2534 3.6227 3.6328 5.8807 5.9362 5.9764 6.0068 6.0711 6.1058 7.0504 7.0795 7.2415 7.2829 9.9153 9.9638 k = 0.5000 0.2165 0.3062 ( 2402 PWs) bands (ev): -65.3173 -65.3173 -37.3828 -37.3825 -36.3583 -36.3580 -36.3567 -36.3567 -5.0788 -5.0768 1.6236 1.6578 3.2249 3.2779 3.6338 3.6421 5.8948 5.9516 5.9805 6.0100 6.0678 6.1036 7.0902 7.1172 7.2663 7.3033 9.8289 9.8738 k = 0.5000 0.2245 0.2948 ( 2400 PWs) bands (ev): -65.3173 -65.3173 -37.3828 -37.3825 -36.3583 -36.3580 -36.3567 -36.3567 -5.0847 -5.0830 1.6101 1.6401 3.2526 3.2991 3.6452 3.6517 5.9079 5.9654 5.9847 6.0128 6.0648 6.1013 7.1285 7.1523 7.2913 7.3229 9.7465 9.7873 k = 0.5000 0.2325 0.2835 ( 2404 PWs) bands (ev): -65.3173 -65.3173 -37.3828 -37.3825 -36.3583 -36.3580 -36.3567 -36.3567 -5.0901 -5.0885 1.5983 1.6242 3.2768 3.3167 3.6567 3.6615 5.9201 5.9762 5.9898 6.0154 6.0623 6.0989 7.1644 7.1839 7.3167 7.3419 9.6692 9.7057 k = 0.5000 0.2406 0.2722 ( 2412 PWs) bands (ev): -65.3173 -65.3173 -37.3828 -37.3826 -36.3583 -36.3581 -36.3567 -36.3567 -5.0947 -5.0934 1.5882 1.6101 3.2975 3.3311 3.6679 3.6711 5.9313 5.9822 5.9975 6.0176 6.0604 6.0962 7.1968 7.2114 7.3418 7.3603 9.5982 9.6302 k = 0.5000 0.2486 0.2608 ( 2402 PWs) bands (ev): -65.3173 -65.3173 -37.3827 -37.3826 -36.3582 -36.3580 -36.3567 -36.3567 -5.0987 -5.0976 1.5798 1.5978 3.3149 3.3423 3.6783 3.6802 5.9415 5.9847 6.0064 6.0197 6.0595 6.0933 7.2248 7.2347 7.3662 7.3782 9.5350 9.5621 k = 0.5000 0.2566 0.2495 ( 2402 PWs) bands (ev): -65.3173 -65.3173 -37.3827 -37.3826 -36.3582 -36.3581 -36.3567 -36.3566 -5.1020 -5.1011 1.5731 1.5875 3.3291 3.3507 3.6874 3.6885 5.9506 5.9854 6.0140 6.0214 6.0598 6.0902 7.2476 7.2535 7.3885 7.3952 9.4811 9.5031 k = 0.5000 0.2646 0.2381 ( 2402 PWs) bands (ev): -65.3173 -65.3173 -37.3827 -37.3826 -36.3582 -36.3581 -36.3566 -36.3566 -5.1046 -5.1039 1.5683 1.5790 3.3405 3.3564 3.6949 3.6954 5.9587 5.9848 6.0196 6.0229 6.0616 6.0866 7.2648 7.2681 7.4075 7.4105 9.4378 9.4546 k = 0.5000 0.2726 0.2268 ( 2396 PWs) bands (ev): -65.3173 -65.3173 -37.3826 -37.3826 -36.3581 -36.3581 -36.3566 -36.3566 -5.1064 -5.1059 1.5653 1.5724 3.3491 3.3595 3.7006 3.7007 5.9658 5.9832 6.0231 6.0240 6.0648 6.0826 7.2767 7.2785 7.4220 7.4229 9.4067 9.4180 k = 0.5000 0.2807 0.2155 ( 2392 PWs) bands (ev): -65.3173 -65.3173 -37.3826 -37.3826 -36.3581 -36.3581 -36.3566 -36.3566 -5.1074 -5.1072 1.5643 1.5678 3.3552 3.3604 3.7040 3.7040 5.9717 5.9804 6.0248 6.0249 6.0690 6.0783 7.2837 7.2846 7.4310 7.4311 9.3886 9.3943 k = 0.5000 0.2887 0.2041 ( 2392 PWs) bands (ev): -65.3173 -65.3173 -37.3826 -37.3826 -36.3581 -36.3581 -36.3566 -36.3566 -5.1077 -5.1077 1.5651 1.5651 3.3589 3.3589 3.7052 3.7052 5.9766 5.9766 6.0252 6.0252 6.0737 6.0737 7.2863 7.2863 7.4341 7.4341 9.3844 9.3844 k = 0.5000 0.2887 0.2041 ( 2392 PWs) bands (ev): -65.3173 -65.3173 -37.3826 -37.3826 -36.3581 -36.3581 -36.3566 -36.3566 -5.1077 -5.1077 1.5651 1.5651 3.3589 3.3589 3.7052 3.7052 5.9766 5.9766 6.0252 6.0252 6.0737 6.0737 7.2863 7.2863 7.4341 7.4341 9.3844 9.3844 k = 0.4960 0.2863 0.2173 ( 2392 PWs) bands (ev): -65.3173 -65.3173 -37.3826 -37.3826 -36.3581 -36.3581 -36.3566 -36.3566 -5.1074 -5.1072 1.5643 1.5678 3.3552 3.3604 3.7040 3.7040 5.9717 5.9804 6.0248 6.0249 6.0690 6.0783 7.2837 7.2846 7.4310 7.4311 9.3887 9.3944 k = 0.4919 0.2840 0.2305 ( 2398 PWs) bands (ev): -65.3173 -65.3173 -37.3826 -37.3826 -36.3582 -36.3581 -36.3566 -36.3566 -5.1063 -5.1059 1.5654 1.5725 3.3490 3.3595 3.7005 3.7006 5.9657 5.9832 6.0231 6.0240 6.0648 6.0827 7.2766 7.2783 7.4223 7.4224 9.4069 9.4183 k = 0.4879 0.2817 0.2436 ( 2401 PWs) bands (ev): -65.3173 -65.3173 -37.3827 -37.3826 -36.3582 -36.3581 -36.3566 -36.3566 -5.1045 -5.1038 1.5684 1.5791 3.3403 3.3563 3.6949 3.6953 5.9586 5.9849 6.0196 6.0227 6.0616 6.0866 7.2651 7.2673 7.4086 7.4089 9.4385 9.4553 k = 0.4839 0.2794 0.2568 ( 2407 PWs) bands (ev): -65.3173 -65.3173 -37.3827 -37.3826 -36.3582 -36.3581 -36.3567 -36.3567 -5.1019 -5.1010 1.5733 1.5877 3.3288 3.3505 3.6873 3.6882 5.9504 5.9854 6.0141 6.0211 6.0598 6.0902 7.2489 7.2512 7.3910 7.3919 9.4821 9.5043 k = 0.4798 0.2770 0.2700 ( 2405 PWs) bands (ev): -65.3173 -65.3173 -37.3827 -37.3826 -36.3582 -36.3581 -36.3567 -36.3567 -5.0986 -5.0975 1.5800 1.5981 3.3144 3.3420 3.6782 3.6798 5.9411 5.9846 6.0066 6.0192 6.0597 6.0934 7.2279 7.2298 7.3710 7.3728 9.5365 9.5636 k = 0.4758 0.2747 0.2831 ( 2406 PWs) bands (ev): -65.3173 -65.3173 -37.3828 -37.3826 -36.3583 -36.3580 -36.3567 -36.3567 -5.0946 -5.0933 1.5885 1.6105 3.2968 3.3306 3.6679 3.6705 5.9307 5.9816 5.9983 6.0171 6.0608 6.0962 7.2022 7.2032 7.3495 7.3525 9.5998 9.6317 k = 0.4718 0.2724 0.2963 ( 2404 PWs) bands (ev): -65.3173 -65.3173 -37.3828 -37.3825 -36.3583 -36.3580 -36.3567 -36.3567 -5.0899 -5.0883 1.5988 1.6248 3.2757 3.3159 3.6570 3.6608 5.9192 5.9745 5.9917 6.0147 6.0629 6.0987 7.1719 7.1722 7.3273 7.3318 9.6704 9.7066 k = 0.4677 0.2701 0.3095 ( 2404 PWs) bands (ev): -65.3173 -65.3173 -37.3828 -37.3825 -36.3583 -36.3580 -36.3567 -36.3567 -5.0845 -5.0827 1.6107 1.6409 3.2511 3.2978 3.6459 3.6509 5.9066 5.9629 5.9875 6.0122 6.0657 6.1010 7.1368 7.1388 7.3047 7.3109 9.7463 9.7863 k = 0.4637 0.2677 0.3226 ( 2402 PWs) bands (ev): -65.3173 -65.3173 -37.3828 -37.3825 -36.3583 -36.3580 -36.3568 -36.3567 -5.0785 -5.0765 1.6242 1.6587 3.2228 3.2761 3.6350 3.6414 5.8929 5.9484 5.9843 6.0095 6.0690 6.1032 7.0990 7.1027 7.2818 7.2897 9.8255 9.8686 k = 0.4597 0.2654 0.3358 ( 2410 PWs) bands (ev): -65.3173 -65.3173 -37.3829 -37.3826 -36.3583 -36.3580 -36.3568 -36.3568 -5.0719 -5.0697 1.6393 1.6783 3.1908 3.2507 3.6248 3.6324 5.8780 5.9322 5.9812 6.0066 6.0727 6.1051 7.0593 7.0649 7.2586 7.2681 9.9057 9.9510 k = 0.4556 0.2631 0.3490 ( 2402 PWs) bands (ev): -65.3173 -65.3173 -37.3829 -37.3825 -36.3583 -36.3579 -36.3568 -36.3568 -5.0647 -5.0624 1.6557 1.6996 3.1555 3.2219 3.6155 3.6241 5.8622 5.9146 5.9782 6.0038 6.0769 6.1070 7.0188 7.0263 7.2350 7.2460 9.9846 10.0311 k = 0.4516 0.2607 0.3622 ( 2400 PWs) bands (ev): -65.3173 -65.3173 -37.3829 -37.3825 -36.3583 -36.3579 -36.3568 -36.3568 -5.0571 -5.0546 1.6735 1.7225 3.1171 3.1899 3.6071 3.6165 5.8453 5.8959 5.9751 6.0009 6.0813 6.1088 6.9780 6.9875 7.2109 7.2234 10.0596 10.1057 k = 0.4476 0.2584 0.3753 ( 2400 PWs) bands (ev): -65.3173 -65.3173 -37.3829 -37.3825 -36.3584 -36.3579 -36.3569 -36.3568 -5.0491 -5.0464 1.6923 1.7468 3.0759 3.1551 3.5998 3.6097 5.8277 5.8763 5.9720 5.9981 6.0859 6.1106 6.9375 6.9489 7.1864 7.2002 10.1280 10.1721 k = 0.4435 0.2561 0.3885 ( 2403 PWs) bands (ev): -65.3173 -65.3173 -37.3829 -37.3825 -36.3584 -36.3579 -36.3569 -36.3569 -5.0406 -5.0378 1.7121 1.7724 3.0323 3.1180 3.5934 3.6037 5.8092 5.8560 5.9690 5.9953 6.0908 6.1122 6.8975 6.9111 7.1614 7.1765 10.1874 10.2275 k = 0.4395 0.2538 0.4017 ( 2401 PWs) bands (ev): -65.3173 -65.3173 -37.3830 -37.3825 -36.3584 -36.3579 -36.3570 -36.3569 -5.0319 -5.0289 1.7327 1.7993 2.9870 3.0793 3.5879 3.5984 5.7902 5.8352 5.9661 5.9928 6.0958 6.1138 6.8586 6.8744 7.1360 7.1523 10.2356 10.2701 k = 0.4355 0.2514 0.4148 ( 2396 PWs) bands (ev): -65.3173 -65.3173 -37.3830 -37.3825 -36.3584 -36.3578 -36.3570 -36.3569 -5.0229 -5.0197 1.7537 1.8272 2.9403 3.0395 3.5831 3.5937 5.7707 5.8140 5.9634 5.9905 6.1010 6.1152 6.8208 6.8389 7.1104 7.1278 10.2714 10.2993 k = 0.4315 0.2491 0.4280 ( 2392 PWs) bands (ev): -65.3172 -65.3172 -37.3830 -37.3825 -36.3584 -36.3578 -36.3570 -36.3569 -5.0138 -5.0104 1.7750 1.8558 2.8930 2.9993 3.5791 3.5895 5.7510 5.7927 5.9609 5.9884 6.1062 6.1164 6.7844 6.8050 7.0845 7.1029 10.2949 10.3158 k = 0.4274 0.2468 0.4412 ( 2394 PWs) bands (ev): -65.3173 -65.3172 -37.3830 -37.3825 -36.3584 -36.3578 -36.3571 -36.3570 -5.0045 -5.0011 1.7961 1.8848 2.8457 2.9595 3.5755 3.5858 5.7311 5.7713 5.9587 5.9867 6.1112 6.1173 6.7494 6.7727 7.0584 7.0778 10.3069 10.3211 k = 0.4234 0.2444 0.4543 ( 2394 PWs) bands (ev): -65.3172 -65.3172 -37.3830 -37.3825 -36.3584 -36.3578 -36.3571 -36.3570 -4.9953 -4.9917 1.8166 1.9139 2.7991 2.9208 3.5724 3.5825 5.7114 5.7502 5.9569 5.9854 6.1162 6.1179 6.7161 6.7422 7.0323 7.0526 10.3093 10.3174 k = 0.4194 0.2421 0.4675 ( 2394 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3825 -36.3585 -36.3578 -36.3571 -36.3570 -4.9861 -4.9824 1.8362 1.9424 2.7540 2.8841 3.5697 3.5796 5.6919 5.7295 5.9556 5.9845 6.1180 6.1208 6.6845 6.7137 7.0062 7.0274 10.3039 10.3068 k = 0.4153 0.2398 0.4807 ( 2397 PWs) bands (ev): -65.3173 -65.3172 -37.3831 -37.3826 -36.3585 -36.3578 -36.3572 -36.3571 -4.9770 -4.9732 1.8542 1.9698 2.7114 2.8501 3.5673 3.5770 5.6729 5.7095 5.9547 5.9841 6.1175 6.1250 6.6548 6.6872 6.9802 7.0022 10.2913 10.2927 k = 0.4113 0.2375 0.4938 ( 2399 PWs) bands (ev): -65.3173 -65.3173 -37.3831 -37.3826 -36.3585 -36.3577 -36.3573 -36.3571 -4.9682 -4.9643 1.8702 1.9951 2.6724 2.8197 3.5652 3.5747 5.6546 5.6902 5.9544 5.9843 6.1162 6.1285 6.6272 6.6629 6.9544 6.9772 10.2724 10.2773 k = 0.4073 0.2351 0.5070 ( 2399 PWs) bands (ev): -65.3173 -65.3172 -37.3831 -37.3826 -36.3585 -36.3577 -36.3573 -36.3571 -4.9597 -4.9558 1.8834 2.0171 2.6385 2.7937 3.5633 3.5725 5.6372 5.6719 5.9547 5.9850 6.1141 6.1312 6.6019 6.6409 6.9290 6.9525 10.2514 10.2590 k = 0.4032 0.2328 0.5202 ( 2391 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3826 -36.3585 -36.3577 -36.3573 -36.3571 -4.9517 -4.9476 1.8935 2.0346 2.6112 2.7730 3.5616 3.5706 5.6210 5.6548 5.9556 5.9864 6.1110 6.1329 6.5791 6.6215 6.9040 6.9281 10.2292 10.2391 k = 0.3992 0.2305 0.5334 ( 2387 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3826 -36.3585 -36.3577 -36.3573 -36.3571 -4.9441 -4.9400 1.8999 2.0462 2.5919 2.7580 3.5601 3.5689 5.6060 5.6391 5.9571 5.9884 6.1068 6.1332 6.5591 6.6046 6.8794 6.9041 10.2065 10.2181 k = 0.3952 0.2281 0.5465 ( 2389 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3826 -36.3585 -36.3577 -36.3574 -36.3571 -4.9371 -4.9330 1.9024 2.0507 2.5820 2.7493 3.5586 3.5674 5.5924 5.6249 5.9593 5.9910 6.1014 6.1318 6.5420 6.5903 6.8554 6.8806 10.1837 10.1968 k = 0.3911 0.2258 0.5597 ( 2385 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3826 -36.3585 -36.3577 -36.3574 -36.3571 -4.9308 -4.9266 1.9009 2.0478 2.5819 2.7469 3.5574 3.5660 5.5804 5.6123 5.9622 5.9943 6.0947 6.1287 6.5283 6.5788 6.8322 6.8578 10.1613 10.1755 k = 0.3871 0.2235 0.5729 ( 2391 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3826 -36.3585 -36.3577 -36.3574 -36.3572 -4.9252 -4.9211 1.8958 2.0380 2.5913 2.7509 3.5562 3.5649 5.5701 5.6015 5.9657 5.9981 6.0868 6.1237 6.5179 6.5700 6.8096 6.8356 10.1395 10.1547 k = 0.3831 0.2212 0.5860 ( 2392 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3577 -36.3574 -36.3572 -4.9205 -4.9164 1.8874 2.0226 2.6089 2.7606 3.5553 3.5639 5.5617 5.5926 5.9698 6.0025 6.0780 6.1169 6.5111 6.5639 6.7879 6.8142 10.1184 10.1345 k = 0.3790 0.2188 0.5992 ( 2394 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3577 -36.3574 -36.3572 -4.9167 -4.9126 1.8765 2.0032 2.6330 2.7756 3.5544 3.5631 5.5553 5.5856 5.9745 6.0074 6.0683 6.1084 6.5077 6.5605 6.7672 6.7937 10.0983 10.1150 k = 0.3750 0.2165 0.6124 ( 2382 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3826 -36.3585 -36.3577 -36.3574 -36.3572 -4.9139 -4.9098 1.8638 1.9815 2.6622 2.7952 3.5538 3.5625 5.5509 5.5807 5.9797 6.0126 6.0583 6.0987 6.5076 6.5596 6.7477 6.7743 10.0790 10.0965 k = 0.6250-0.0722 0.4082 ( 2382 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3826 -36.3585 -36.3577 -36.3574 -36.3572 -4.9139 -4.9098 1.8638 1.9815 2.6622 2.7952 3.5538 3.5625 5.5509 5.5807 5.9797 6.0126 6.0583 6.0987 6.5076 6.5596 6.7477 6.7743 10.0790 10.0965 k = 0.6181-0.0842 0.4082 ( 2390 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3578 -36.3574 -36.3572 -4.9102 -4.9063 1.8404 1.9434 2.7165 2.8339 3.5531 3.5620 5.5457 5.5745 5.9886 6.0194 6.0437 6.0818 6.5094 6.5594 6.7157 6.7423 10.0468 10.0652 k = 0.6111-0.0962 0.4082 ( 2390 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3826 -36.3585 -36.3578 -36.3574 -36.3572 -4.9071 -4.9034 1.8165 1.9070 2.7713 2.8751 3.5532 3.5623 5.5422 5.5699 5.9964 6.0146 6.0415 6.0672 6.5098 6.5578 6.6852 6.7118 10.0145 10.0339 k = 0.6042-0.1083 0.4082 ( 2390 PWs) bands (ev): -65.3172 -65.3172 -37.3831 -37.3827 -36.3585 -36.3578 -36.3574 -36.3572 -4.9046 -4.9010 1.7926 1.8722 2.8260 2.9180 3.5542 3.5634 5.5401 5.5666 6.0012 6.0019 6.0492 6.0562 6.5085 6.5544 6.6564 6.6827 9.9819 10.0021 k = 0.5972-0.1203 0.4082 ( 2402 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3827 -36.3586 -36.3579 -36.3574 -36.3572 -4.9025 -4.8990 1.7691 1.8391 2.8801 2.9617 3.5563 3.5655 5.5395 5.5646 5.9872 6.0030 6.0508 6.0585 6.5054 6.5491 6.6295 6.6552 9.9490 9.9696 k = 0.5903-0.1323 0.4082 ( 2402 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3827 -36.3585 -36.3580 -36.3573 -36.3573 -4.9008 -4.8975 1.7463 1.8079 2.9329 3.0052 3.5596 3.5688 5.5401 5.5637 5.9745 5.9993 6.0520 6.0682 6.5003 6.5412 6.6050 6.6294 9.9153 9.9362 k = 0.5833-0.1443 0.4082 ( 2402 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3828 -36.3585 -36.3580 -36.3573 -36.3573 -4.8995 -4.8964 1.7245 1.7787 2.9836 3.0475 3.5643 3.5734 5.5419 5.5638 5.9635 5.9930 6.0576 6.0779 6.4932 6.5305 6.5833 6.6053 9.8808 9.9016 k = 0.5764-0.1564 0.4082 ( 2404 PWs) bands (ev): -65.3172 -65.3172 -37.3832 -37.3828 -36.3585 -36.3581 -36.3573 -36.3573 -4.8985 -4.8956 1.7039 1.7514 3.0316 3.0879 3.5706 3.5795 5.5445 5.5645 5.9543 5.9866 6.0652 6.0874 6.4840 6.5167 6.5644 6.5830 9.8454 9.8656 k = 0.5694-0.1684 0.4082 ( 2408 PWs) bands (ev): -65.3173 -65.3173 -37.3832 -37.3828 -36.3585 -36.3581 -36.3573 -36.3573 -4.8977 -4.8951 1.6847 1.7263 3.0762 3.1254 3.5786 3.5871 5.5478 5.5659 5.9474 5.9812 6.0736 6.0966 6.4729 6.5005 6.5479 6.5624 9.8090 9.8283 k = 0.5625-0.1804 0.4082 ( 2412 PWs) bands (ev): -65.3173 -65.3173 -37.3832 -37.3828 -36.3585 -36.3581 -36.3573 -36.3573 -4.8972 -4.8947 1.6671 1.7032 3.1167 3.1594 3.5884 3.5962 5.5516 5.5676 5.9429 5.9775 6.0824 6.1055 6.4603 6.4832 6.5327 6.5433 9.7719 9.7897 k = 0.5556-0.1925 0.4082 ( 2410 PWs) bands (ev): -65.3173 -65.3173 -37.3831 -37.3828 -36.3585 -36.3582 -36.3573 -36.3573 -4.8968 -4.8946 1.6511 1.6823 3.1527 3.1892 3.5999 3.6069 5.5557 5.5695 5.9408 5.9756 6.0913 6.1139 6.4467 6.4659 6.5179 6.5256 9.7346 9.7506 k = 0.5486-0.2045 0.4082 ( 2410 PWs) bands (ev): -65.3173 -65.3173 -37.3831 -37.3829 -36.3585 -36.3582 -36.3573 -36.3573 -4.8965 -4.8946 1.6370 1.6635 3.1840 3.2147 3.6125 3.6186 5.5597 5.5713 5.9412 5.9754 6.1000 6.1216 6.4328 6.4493 6.5033 6.5091 9.6977 9.7117 k = 0.5417-0.2165 0.4082 ( 2410 PWs) bands (ev): -65.3173 -65.3173 -37.3831 -37.3829 -36.3585 -36.3582 -36.3573 -36.3573 -4.8964 -4.8947 1.6248 1.6470 3.2103 3.2357 3.6259 3.6310 5.5635 5.5730 5.9439 5.9767 6.1084 6.1285 6.4191 6.4339 6.4888 6.4936 9.6625 9.6741 k = 0.5347-0.2285 0.4082 ( 2410 PWs) bands (ev): -65.3173 -65.3173 -37.3831 -37.3829 -36.3585 -36.3582 -36.3573 -36.3573 -4.8962 -4.8948 1.6146 1.6328 3.2319 3.2523 3.6393 3.6433 5.5669 5.5745 5.9487 5.9790 6.1164 6.1345 6.4064 6.4199 6.4749 6.4794 9.6299 9.6393 k = 0.5278-0.2406 0.4082 ( 2410 PWs) bands (ev): -65.3173 -65.3173 -37.3831 -37.3829 -36.3584 -36.3583 -36.3573 -36.3573 -4.8962 -4.8950 1.6065 1.6208 3.2492 3.2649 3.6517 3.6548 5.5698 5.5756 5.9551 5.9816 6.1237 6.1393 6.3953 6.4075 6.4623 6.4666 9.6014 9.6086 k = 0.5208-0.2526 0.4082 ( 2418 PWs) bands (ev): -65.3173 -65.3173 -37.3831 -37.3830 -36.3585 -36.3583 -36.3573 -36.3573 -4.8961 -4.8952 1.6004 1.6110 3.2624 3.2739 3.6624 3.6647 5.5721 5.5764 5.9622 5.9837 6.1302 6.1426 6.3864 6.3968 6.4516 6.4556 9.5779 9.5831 k = 0.5139-0.2646 0.4082 ( 2418 PWs) bands (ev): -65.3173 -65.3173 -37.3830 -37.3830 -36.3584 -36.3583 -36.3573 -36.3573 -4.8960 -4.8954 1.5966 1.6036 3.2720 3.2795 3.6708 3.6722 5.5740 5.5767 5.9695 5.9847 6.1357 6.1443 6.3804 6.3882 6.4437 6.4469 9.5606 9.5639 k = 0.5069-0.2766 0.4082 ( 2418 PWs) bands (ev): -65.3173 -65.3173 -37.3830 -37.3830 -36.3584 -36.3584 -36.3573 -36.3573 -4.8959 -4.8956 1.5950 1.5985 3.2784 3.2821 3.6761 3.6768 5.5753 5.5767 5.9760 5.9839 6.1401 6.1445 6.3776 6.3818 6.4392 6.4410 9.5501 9.5518 k = 0.5000-0.2887 0.4082 ( 2402 PWs) bands (ev): -65.3172 -65.3172 -37.3829 -37.3829 -36.3583 -36.3583 -36.3572 -36.3572 -4.8958 -4.8958 1.5956 1.5956 3.2817 3.2817 3.6782 3.6782 5.5763 5.5763 5.9810 5.9810 6.1432 6.1432 6.3782 6.3782 6.4384 6.4384 9.5472 9.5472 Writing output data file CrTe.save init_run : 3.02s CPU 13.30s WALL ( 1 calls) electrons : 157.79s CPU 161.87s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.23s CPU 1.40s WALL ( 1 calls) Called by electrons: c_bands : 157.77s CPU 161.65s WALL ( 1 calls) v_of_rho : 0.08s CPU 0.91s WALL ( 1 calls) v_h : 0.00s CPU 0.01s WALL ( 1 calls) v_xc : 0.07s CPU 0.58s WALL ( 1 calls) newd : 0.40s CPU 0.49s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.04s WALL ( 337 calls) cegterg : 144.05s CPU 145.01s WALL ( 478 calls) Called by sum_band: Called by *egterg: h_psi : 79.44s CPU 83.70s WALL ( 7825 calls) s_psi : 6.20s CPU 6.54s WALL ( 7825 calls) g_psi : 0.12s CPU 0.19s WALL ( 7010 calls) cdiaghg : 40.24s CPU 38.84s WALL ( 7347 calls) cegterg:over : 12.16s CPU 10.54s WALL ( 7010 calls) cegterg:upda : 0.81s CPU 2.13s WALL ( 7010 calls) cegterg:last : 1.12s CPU 1.71s WALL ( 1639 calls) Called by h_psi: h_psi:vloc : 67.45s CPU 70.82s WALL ( 7825 calls) h_psi:vnl : 11.94s CPU 12.53s WALL ( 7825 calls) add_vuspsi : 2.96s CPU 4.62s WALL ( 7825 calls) General routines calbec : 8.97s CPU 7.79s WALL ( 7825 calls) fft : 0.17s CPU 1.08s WALL ( 19 calls) ffts : 0.02s CPU 0.02s WALL ( 4 calls) fftw : 62.26s CPU 64.98s WALL ( 563804 calls) interpolate : 0.07s CPU 0.09s WALL ( 4 calls) davcio : 0.03s CPU 0.96s WALL ( 674 calls) Parallel routines fft_scatter : 41.78s CPU 43.31s WALL ( 563827 calls) PWSCF : 3m 9.27s CPU 4m15.89s WALL This run was terminated on: 2:19:58 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=