Program PWSCF v.5.1.1 starts on 26Aug2015 at 8:21:29 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: ./InAs.save/ file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 21 16 4 448 290 45 Max 22 17 5 452 302 50 Sum 1027 769 235 21595 14211 2277 bravais-lattice index = 14 lattice parameter (alat) = 8.2700 a.u. unit-cell volume = 399.9429 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 217.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.269977 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for In read from file: /home/autes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) In 13.00 114.81800 In( 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= 339 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 2) = ( 0.0098039 -0.0056603 0.0080049), wk = 0.0029499 k( 3) = ( 0.0196078 -0.0113206 0.0160097), wk = 0.0029499 k( 4) = ( 0.0294118 -0.0169809 0.0240146), wk = 0.0029499 k( 5) = ( 0.0392157 -0.0226412 0.0320195), wk = 0.0029499 k( 6) = ( 0.0490196 -0.0283015 0.0400243), wk = 0.0029499 k( 7) = ( 0.0588235 -0.0339618 0.0480292), wk = 0.0029499 k( 8) = ( 0.0686275 -0.0396221 0.0560341), wk = 0.0029499 k( 9) = ( 0.0784314 -0.0452824 0.0640389), wk = 0.0029499 k( 10) = ( 0.0882353 -0.0509427 0.0720438), wk = 0.0029499 k( 11) = ( 0.0980392 -0.0566030 0.0800487), wk = 0.0029499 k( 12) = ( 0.1078431 -0.0622633 0.0880536), wk = 0.0029499 k( 13) = ( 0.1176471 -0.0679236 0.0960584), wk = 0.0029499 k( 14) = ( 0.1274510 -0.0735839 0.1040633), wk = 0.0029499 k( 15) = ( 0.1372549 -0.0792442 0.1120682), wk = 0.0029499 k( 16) = ( 0.1470588 -0.0849044 0.1200730), wk = 0.0029499 k( 17) = ( 0.1568627 -0.0905648 0.1280779), wk = 0.0029499 k( 18) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0029499 k( 19) = ( 0.1764706 -0.1018853 0.1440876), wk = 0.0029499 k( 20) = ( 0.1862745 -0.1075456 0.1520925), wk = 0.0029499 k( 21) = ( 0.1960784 -0.1132059 0.1600974), wk = 0.0029499 k( 22) = ( 0.2058823 -0.1188662 0.1681022), wk = 0.0029499 k( 23) = ( 0.2156863 -0.1245265 0.1761071), wk = 0.0029499 k( 24) = ( 0.2254902 -0.1301868 0.1841120), wk = 0.0029499 k( 25) = ( 0.2352941 -0.1358471 0.1921168), wk = 0.0029499 k( 26) = ( 0.2450980 -0.1415074 0.2001217), wk = 0.0029499 k( 27) = ( 0.2549020 -0.1471677 0.2081266), wk = 0.0029499 k( 28) = ( 0.2647059 -0.1528280 0.2161314), wk = 0.0029499 k( 29) = ( 0.2745098 -0.1584883 0.2241363), wk = 0.0029499 k( 30) = ( 0.2843137 -0.1641486 0.2321412), wk = 0.0029499 k( 31) = ( 0.2941177 -0.1698089 0.2401461), wk = 0.0029499 k( 32) = ( 0.3039216 -0.1754692 0.2481509), wk = 0.0029499 k( 33) = ( 0.3137255 -0.1811295 0.2561558), wk = 0.0029499 k( 34) = ( 0.3235294 -0.1867898 0.2641607), wk = 0.0029499 k( 35) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0029499 k( 36) = ( 0.3431373 -0.1981104 0.2801704), wk = 0.0029499 k( 37) = ( 0.3529412 -0.2037707 0.2881753), wk = 0.0029499 k( 38) = ( 0.3627451 -0.2094310 0.2961801), wk = 0.0029499 k( 39) = ( 0.3725490 -0.2150913 0.3041850), wk = 0.0029499 k( 40) = ( 0.3823529 -0.2207516 0.3121899), wk = 0.0029499 k( 41) = ( 0.3921569 -0.2264119 0.3201947), wk = 0.0029499 k( 42) = ( 0.4019608 -0.2320722 0.3281996), wk = 0.0029499 k( 43) = ( 0.4117647 -0.2377325 0.3362045), wk = 0.0029499 k( 44) = ( 0.4215686 -0.2433928 0.3442093), wk = 0.0029499 k( 45) = ( 0.4313726 -0.2490531 0.3522142), wk = 0.0029499 k( 46) = ( 0.4411765 -0.2547134 0.3602191), wk = 0.0029499 k( 47) = ( 0.4509804 -0.2603736 0.3682239), wk = 0.0029499 k( 48) = ( 0.4607843 -0.2660339 0.3762288), wk = 0.0029499 k( 49) = ( 0.4705882 -0.2716942 0.3842337), wk = 0.0029499 k( 50) = ( 0.4803922 -0.2773545 0.3922386), wk = 0.0029499 k( 51) = ( 0.4901961 -0.2830148 0.4002434), wk = 0.0029499 k( 52) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029499 k( 53) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029499 k( 54) = ( 0.5000000 -0.2775723 0.4160992), wk = 0.0029499 k( 55) = ( 0.5000000 -0.2664694 0.4239501), wk = 0.0029499 k( 56) = ( 0.5000000 -0.2553665 0.4318011), wk = 0.0029499 k( 57) = ( 0.5000000 -0.2442636 0.4396520), wk = 0.0029499 k( 58) = ( 0.5000000 -0.2331607 0.4475029), wk = 0.0029499 k( 59) = ( 0.5000000 -0.2220578 0.4553539), wk = 0.0029499 k( 60) = ( 0.5000000 -0.2109549 0.4632048), wk = 0.0029499 k( 61) = ( 0.5000000 -0.1998520 0.4710557), wk = 0.0029499 k( 62) = ( 0.5000000 -0.1887491 0.4789066), wk = 0.0029499 k( 63) = ( 0.5000000 -0.1776462 0.4867576), wk = 0.0029499 k( 64) = ( 0.5000000 -0.1665433 0.4946085), wk = 0.0029499 k( 65) = ( 0.5000000 -0.1554405 0.5024594), wk = 0.0029499 k( 66) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0029499 k( 67) = ( 0.5000000 -0.1332347 0.5181613), wk = 0.0029499 k( 68) = ( 0.5000000 -0.1221318 0.5260122), wk = 0.0029499 k( 69) = ( 0.5000000 -0.1110289 0.5338631), wk = 0.0029499 k( 70) = ( 0.5000000 -0.0999260 0.5417141), wk = 0.0029499 k( 71) = ( 0.5000000 -0.0888231 0.5495650), wk = 0.0029499 k( 72) = ( 0.5000000 -0.0777202 0.5574159), wk = 0.0029499 k( 73) = ( 0.5000000 -0.0666173 0.5652669), wk = 0.0029499 k( 74) = ( 0.5000000 -0.0555144 0.5731178), wk = 0.0029499 k( 75) = ( 0.5000000 -0.0444116 0.5809687), wk = 0.0029499 k( 76) = ( 0.5000000 -0.0333087 0.5888197), wk = 0.0029499 k( 77) = ( 0.5000000 -0.0222058 0.5966706), wk = 0.0029499 k( 78) = ( 0.5000000 -0.0111029 0.6045215), wk = 0.0029499 k( 79) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029499 k( 80) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029499 k( 81) = ( 0.4930556 0.0120281 0.6123724), wk = 0.0029499 k( 82) = ( 0.4861111 0.0240563 0.6123724), wk = 0.0029499 k( 83) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0029499 k( 84) = ( 0.4722222 0.0481125 0.6123724), wk = 0.0029499 k( 85) = ( 0.4652778 0.0601406 0.6123724), wk = 0.0029499 k( 86) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0029499 k( 87) = ( 0.4513889 0.0841969 0.6123724), wk = 0.0029499 k( 88) = ( 0.4444444 0.0962251 0.6123724), wk = 0.0029499 k( 89) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0029499 k( 90) = ( 0.4305556 0.1202813 0.6123724), wk = 0.0029499 k( 91) = ( 0.4236111 0.1323094 0.6123724), wk = 0.0029499 k( 92) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0029499 k( 93) = ( 0.4097222 0.1563657 0.6123724), wk = 0.0029499 k( 94) = ( 0.4027778 0.1683938 0.6123724), wk = 0.0029499 k( 95) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0029499 k( 96) = ( 0.3888889 0.1924501 0.6123724), wk = 0.0029499 k( 97) = ( 0.3819444 0.2044782 0.6123724), wk = 0.0029499 k( 98) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029499 k( 99) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029499 k( 100) = ( 0.3680556 0.2124970 0.6010322), wk = 0.0029499 k( 101) = ( 0.3611111 0.2084876 0.5896920), wk = 0.0029499 k( 102) = ( 0.3541667 0.2044782 0.5783517), wk = 0.0029499 k( 103) = ( 0.3472222 0.2004688 0.5670115), wk = 0.0029499 k( 104) = ( 0.3402778 0.1964595 0.5556713), wk = 0.0029499 k( 105) = ( 0.3333333 0.1924501 0.5443311), wk = 0.0029499 k( 106) = ( 0.3263889 0.1884407 0.5329908), wk = 0.0029499 k( 107) = ( 0.3194444 0.1844313 0.5216506), wk = 0.0029499 k( 108) = ( 0.3125000 0.1804220 0.5103104), wk = 0.0029499 k( 109) = ( 0.3055556 0.1764126 0.4989701), wk = 0.0029499 k( 110) = ( 0.2986111 0.1724032 0.4876299), wk = 0.0029499 k( 111) = ( 0.2916667 0.1683938 0.4762897), wk = 0.0029499 k( 112) = ( 0.2847222 0.1643845 0.4649494), wk = 0.0029499 k( 113) = ( 0.2777778 0.1603751 0.4536092), wk = 0.0029499 k( 114) = ( 0.2708333 0.1563657 0.4422690), wk = 0.0029499 k( 115) = ( 0.2638889 0.1523563 0.4309288), wk = 0.0029499 k( 116) = ( 0.2569444 0.1483469 0.4195885), wk = 0.0029499 k( 117) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0029499 k( 118) = ( 0.2430556 0.1403282 0.3969081), wk = 0.0029499 k( 119) = ( 0.2361111 0.1363188 0.3855678), wk = 0.0029499 k( 120) = ( 0.2291667 0.1323094 0.3742276), wk = 0.0029499 k( 121) = ( 0.2222222 0.1283001 0.3628874), wk = 0.0029499 k( 122) = ( 0.2152778 0.1242907 0.3515471), wk = 0.0029499 k( 123) = ( 0.2083333 0.1202813 0.3402069), wk = 0.0029499 k( 124) = ( 0.2013889 0.1162719 0.3288667), wk = 0.0029499 k( 125) = ( 0.1944444 0.1122625 0.3175265), wk = 0.0029499 k( 126) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0029499 k( 127) = ( 0.1805556 0.1042438 0.2948460), wk = 0.0029499 k( 128) = ( 0.1736111 0.1002344 0.2835058), wk = 0.0029499 k( 129) = ( 0.1666667 0.0962250 0.2721655), wk = 0.0029499 k( 130) = ( 0.1597222 0.0922157 0.2608253), wk = 0.0029499 k( 131) = ( 0.1527778 0.0882063 0.2494851), wk = 0.0029499 k( 132) = ( 0.1458333 0.0841969 0.2381448), wk = 0.0029499 k( 133) = ( 0.1388889 0.0801875 0.2268046), wk = 0.0029499 k( 134) = ( 0.1319444 0.0761782 0.2154644), wk = 0.0029499 k( 135) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0029499 k( 136) = ( 0.1180556 0.0681594 0.1927839), wk = 0.0029499 k( 137) = ( 0.1111111 0.0641500 0.1814437), wk = 0.0029499 k( 138) = ( 0.1041667 0.0601407 0.1701034), wk = 0.0029499 k( 139) = ( 0.0972222 0.0561313 0.1587632), wk = 0.0029499 k( 140) = ( 0.0902778 0.0521219 0.1474230), wk = 0.0029499 k( 141) = ( 0.0833333 0.0481125 0.1360828), wk = 0.0029499 k( 142) = ( 0.0763889 0.0441031 0.1247425), wk = 0.0029499 k( 143) = ( 0.0694444 0.0400938 0.1134023), wk = 0.0029499 k( 144) = ( 0.0625000 0.0360844 0.1020621), wk = 0.0029499 k( 145) = ( 0.0555556 0.0320750 0.0907218), wk = 0.0029499 k( 146) = ( 0.0486111 0.0280656 0.0793816), wk = 0.0029499 k( 147) = ( 0.0416667 0.0240563 0.0680414), wk = 0.0029499 k( 148) = ( 0.0347222 0.0200469 0.0567011), wk = 0.0029499 k( 149) = ( 0.0277778 0.0160375 0.0453609), wk = 0.0029499 k( 150) = ( 0.0208333 0.0120281 0.0340207), wk = 0.0029499 k( 151) = ( 0.0138889 0.0080188 0.0226805), wk = 0.0029499 k( 152) = ( 0.0069444 0.0040094 0.0113402), wk = 0.0029499 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 155) = ( 0.0113636 0.0065608 0.0046392), wk = 0.0029499 k( 156) = ( 0.0227273 0.0131216 0.0092784), wk = 0.0029499 k( 157) = ( 0.0340909 0.0196824 0.0139176), wk = 0.0029499 k( 158) = ( 0.0454546 0.0262432 0.0185567), wk = 0.0029499 k( 159) = ( 0.0568182 0.0328040 0.0231959), wk = 0.0029499 k( 160) = ( 0.0681818 0.0393648 0.0278351), wk = 0.0029499 k( 161) = ( 0.0795455 0.0459256 0.0324743), wk = 0.0029499 k( 162) = ( 0.0909091 0.0524864 0.0371135), wk = 0.0029499 k( 163) = ( 0.1022727 0.0590472 0.0417527), wk = 0.0029499 k( 164) = ( 0.1136364 0.0656080 0.0463918), wk = 0.0029499 k( 165) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0029499 k( 166) = ( 0.1363636 0.0787296 0.0556702), wk = 0.0029499 k( 167) = ( 0.1477273 0.0852904 0.0603094), wk = 0.0029499 k( 168) = ( 0.1590909 0.0918512 0.0649486), wk = 0.0029499 k( 169) = ( 0.1704546 0.0984120 0.0695878), wk = 0.0029499 k( 170) = ( 0.1818182 0.1049728 0.0742270), wk = 0.0029499 k( 171) = ( 0.1931818 0.1115336 0.0788661), wk = 0.0029499 k( 172) = ( 0.2045454 0.1180944 0.0835053), wk = 0.0029499 k( 173) = ( 0.2159091 0.1246552 0.0881445), wk = 0.0029499 k( 174) = ( 0.2272727 0.1312160 0.0927837), wk = 0.0029499 k( 175) = ( 0.2386364 0.1377768 0.0974229), wk = 0.0029499 k( 176) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0029499 k( 177) = ( 0.2613636 0.1508984 0.1067013), wk = 0.0029499 k( 178) = ( 0.2727273 0.1574592 0.1113404), wk = 0.0029499 k( 179) = ( 0.2840909 0.1640200 0.1159796), wk = 0.0029499 k( 180) = ( 0.2954545 0.1705808 0.1206188), wk = 0.0029499 k( 181) = ( 0.3068182 0.1771416 0.1252580), wk = 0.0029499 k( 182) = ( 0.3181818 0.1837024 0.1298972), wk = 0.0029499 k( 183) = ( 0.3295455 0.1902632 0.1345364), wk = 0.0029499 k( 184) = ( 0.3409091 0.1968240 0.1391756), wk = 0.0029499 k( 185) = ( 0.3522727 0.2033848 0.1438147), wk = 0.0029499 k( 186) = ( 0.3636364 0.2099456 0.1484539), wk = 0.0029499 k( 187) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0029499 k( 188) = ( 0.3863636 0.2230672 0.1577323), wk = 0.0029499 k( 189) = ( 0.3977273 0.2296279 0.1623715), wk = 0.0029499 k( 190) = ( 0.4090909 0.2361887 0.1670107), wk = 0.0029499 k( 191) = ( 0.4204545 0.2427495 0.1716499), wk = 0.0029499 k( 192) = ( 0.4318182 0.2493103 0.1762890), wk = 0.0029499 k( 193) = ( 0.4431818 0.2558711 0.1809282), wk = 0.0029499 k( 194) = ( 0.4545455 0.2624319 0.1855674), wk = 0.0029499 k( 195) = ( 0.4659091 0.2689927 0.1902066), wk = 0.0029499 k( 196) = ( 0.4772727 0.2755535 0.1948458), wk = 0.0029499 k( 197) = ( 0.4886364 0.2821143 0.1994850), wk = 0.0029499 k( 198) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029499 k( 199) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029499 k( 200) = ( 0.5039062 0.2773988 0.2105030), wk = 0.0029499 k( 201) = ( 0.5078125 0.2661224 0.2168819), wk = 0.0029499 k( 202) = ( 0.5117188 0.2548460 0.2232608), wk = 0.0029499 k( 203) = ( 0.5156250 0.2435696 0.2296397), wk = 0.0029499 k( 204) = ( 0.5195312 0.2322933 0.2360185), wk = 0.0029499 k( 205) = ( 0.5234375 0.2210169 0.2423974), wk = 0.0029499 k( 206) = ( 0.5273438 0.2097405 0.2487763), wk = 0.0029499 k( 207) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0029499 k( 208) = ( 0.5351562 0.1871878 0.2615341), wk = 0.0029499 k( 209) = ( 0.5390625 0.1759114 0.2679129), wk = 0.0029499 k( 210) = ( 0.5429688 0.1646350 0.2742918), wk = 0.0029499 k( 211) = ( 0.5468750 0.1533587 0.2806707), wk = 0.0029499 k( 212) = ( 0.5507812 0.1420823 0.2870496), wk = 0.0029499 k( 213) = ( 0.5546875 0.1308059 0.2934285), wk = 0.0029499 k( 214) = ( 0.5585938 0.1195295 0.2998073), wk = 0.0029499 k( 215) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0029499 k( 216) = ( 0.5664062 0.0969768 0.3125651), wk = 0.0029499 k( 217) = ( 0.5703125 0.0857004 0.3189440), wk = 0.0029499 k( 218) = ( 0.5742188 0.0744241 0.3253229), wk = 0.0029499 k( 219) = ( 0.5781250 0.0631477 0.3317017), wk = 0.0029499 k( 220) = ( 0.5820312 0.0518713 0.3380806), wk = 0.0029499 k( 221) = ( 0.5859375 0.0405949 0.3444595), wk = 0.0029499 k( 222) = ( 0.5898438 0.0293186 0.3508384), wk = 0.0029499 k( 223) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0029499 k( 224) = ( 0.5976562 0.0067658 0.3635961), wk = 0.0029499 k( 225) = ( 0.6015625 -0.0045105 0.3699750), wk = 0.0029499 k( 226) = ( 0.6054688 -0.0157869 0.3763539), wk = 0.0029499 k( 227) = ( 0.6093750 -0.0270633 0.3827328), wk = 0.0029499 k( 228) = ( 0.6132812 -0.0383397 0.3891117), wk = 0.0029499 k( 229) = ( 0.6171875 -0.0496160 0.3954905), wk = 0.0029499 k( 230) = ( 0.6210938 -0.0608924 0.4018694), wk = 0.0029499 k( 231) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029499 k( 232) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029499 k( 233) = ( 0.6180556 -0.0681594 0.4195885), wk = 0.0029499 k( 234) = ( 0.6111111 -0.0641500 0.4309288), wk = 0.0029499 k( 235) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0029499 k( 236) = ( 0.5972222 -0.0561313 0.4536092), wk = 0.0029499 k( 237) = ( 0.5902778 -0.0521219 0.4649494), wk = 0.0029499 k( 238) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0029499 k( 239) = ( 0.5763889 -0.0441031 0.4876299), wk = 0.0029499 k( 240) = ( 0.5694444 -0.0400938 0.4989701), wk = 0.0029499 k( 241) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0029499 k( 242) = ( 0.5555556 -0.0320750 0.5216506), wk = 0.0029499 k( 243) = ( 0.5486111 -0.0280656 0.5329908), wk = 0.0029499 k( 244) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0029499 k( 245) = ( 0.5347222 -0.0200469 0.5556713), wk = 0.0029499 k( 246) = ( 0.5277778 -0.0160375 0.5670115), wk = 0.0029499 k( 247) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0029499 k( 248) = ( 0.5138889 -0.0080188 0.5896920), wk = 0.0029499 k( 249) = ( 0.5069444 -0.0040094 0.6010322), wk = 0.0029499 k( 250) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029499 k( 251) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029499 k( 252) = ( 0.5000000 0.0080187 0.6010322), wk = 0.0029499 k( 253) = ( 0.5000000 0.0160375 0.5896920), wk = 0.0029499 k( 254) = ( 0.5000000 0.0240563 0.5783518), wk = 0.0029499 k( 255) = ( 0.5000000 0.0320750 0.5670115), wk = 0.0029499 k( 256) = ( 0.5000000 0.0400938 0.5556713), wk = 0.0029499 k( 257) = ( 0.5000000 0.0481125 0.5443310), wk = 0.0029499 k( 258) = ( 0.5000000 0.0561313 0.5329908), wk = 0.0029499 k( 259) = ( 0.5000000 0.0641500 0.5216506), wk = 0.0029499 k( 260) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0029499 k( 261) = ( 0.5000000 0.0801875 0.4989701), wk = 0.0029499 k( 262) = ( 0.5000000 0.0882063 0.4876299), wk = 0.0029499 k( 263) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0029499 k( 264) = ( 0.5000000 0.1042438 0.4649494), wk = 0.0029499 k( 265) = ( 0.5000000 0.1122625 0.4536092), wk = 0.0029499 k( 266) = ( 0.5000000 0.1202813 0.4422690), wk = 0.0029499 k( 267) = ( 0.5000000 0.1283001 0.4309288), wk = 0.0029499 k( 268) = ( 0.5000000 0.1363188 0.4195885), wk = 0.0029499 k( 269) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0029499 k( 270) = ( 0.5000000 0.1523563 0.3969081), wk = 0.0029499 k( 271) = ( 0.5000000 0.1603751 0.3855678), wk = 0.0029499 k( 272) = ( 0.5000000 0.1683938 0.3742276), wk = 0.0029499 k( 273) = ( 0.5000000 0.1764126 0.3628874), wk = 0.0029499 k( 274) = ( 0.5000000 0.1844313 0.3515471), wk = 0.0029499 k( 275) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0029499 k( 276) = ( 0.5000000 0.2004688 0.3288667), wk = 0.0029499 k( 277) = ( 0.5000000 0.2084876 0.3175264), wk = 0.0029499 k( 278) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0029499 k( 279) = ( 0.5000000 0.2245251 0.2948460), wk = 0.0029499 k( 280) = ( 0.5000000 0.2325439 0.2835058), wk = 0.0029499 k( 281) = ( 0.5000000 0.2405626 0.2721655), wk = 0.0029499 k( 282) = ( 0.5000000 0.2485814 0.2608253), wk = 0.0029499 k( 283) = ( 0.5000000 0.2566001 0.2494851), wk = 0.0029499 k( 284) = ( 0.5000000 0.2646189 0.2381448), wk = 0.0029499 k( 285) = ( 0.5000000 0.2726376 0.2268046), wk = 0.0029499 k( 286) = ( 0.5000000 0.2806564 0.2154644), wk = 0.0029499 k( 287) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029499 k( 288) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029499 k( 289) = ( 0.4960938 0.2864199 0.2168819), wk = 0.0029499 k( 290) = ( 0.4921875 0.2841646 0.2296397), wk = 0.0029499 k( 291) = ( 0.4882812 0.2819093 0.2423974), wk = 0.0029499 k( 292) = ( 0.4843750 0.2796540 0.2551552), wk = 0.0029499 k( 293) = ( 0.4804688 0.2773988 0.2679129), wk = 0.0029499 k( 294) = ( 0.4765625 0.2751435 0.2806707), wk = 0.0029499 k( 295) = ( 0.4726562 0.2728882 0.2934285), wk = 0.0029499 k( 296) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0029499 k( 297) = ( 0.4648438 0.2683777 0.3189440), wk = 0.0029499 k( 298) = ( 0.4609375 0.2661224 0.3317017), wk = 0.0029499 k( 299) = ( 0.4570312 0.2638671 0.3444595), wk = 0.0029499 k( 300) = ( 0.4531250 0.2616118 0.3572173), wk = 0.0029499 k( 301) = ( 0.4492188 0.2593566 0.3699750), wk = 0.0029499 k( 302) = ( 0.4453125 0.2571013 0.3827328), wk = 0.0029499 k( 303) = ( 0.4414062 0.2548460 0.3954905), wk = 0.0029499 k( 304) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0029499 k( 305) = ( 0.4335938 0.2503355 0.4210060), wk = 0.0029499 k( 306) = ( 0.4296875 0.2480802 0.4337638), wk = 0.0029499 k( 307) = ( 0.4257812 0.2458249 0.4465216), wk = 0.0029499 k( 308) = ( 0.4218750 0.2435696 0.4592793), wk = 0.0029499 k( 309) = ( 0.4179688 0.2413144 0.4720371), wk = 0.0029499 k( 310) = ( 0.4140625 0.2390591 0.4847948), wk = 0.0029499 k( 311) = ( 0.4101562 0.2368038 0.4975526), wk = 0.0029499 k( 312) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0029499 k( 313) = ( 0.4023438 0.2322933 0.5230681), wk = 0.0029499 k( 314) = ( 0.3984375 0.2300380 0.5358259), wk = 0.0029499 k( 315) = ( 0.3945312 0.2277827 0.5485836), wk = 0.0029499 k( 316) = ( 0.3906250 0.2255274 0.5613414), wk = 0.0029499 k( 317) = ( 0.3867188 0.2232722 0.5740992), wk = 0.0029499 k( 318) = ( 0.3828125 0.2210169 0.5868569), wk = 0.0029499 k( 319) = ( 0.3789062 0.2187616 0.5996147), wk = 0.0029499 k( 320) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029499 k( 321) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029499 k( 322) = ( 0.6180556 -0.0841969 0.4082483), wk = 0.0029499 k( 323) = ( 0.6111111 -0.0962250 0.4082483), wk = 0.0029499 k( 324) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0029499 k( 325) = ( 0.5972222 -0.1202813 0.4082483), wk = 0.0029499 k( 326) = ( 0.5902778 -0.1323094 0.4082483), wk = 0.0029499 k( 327) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0029499 k( 328) = ( 0.5763889 -0.1563657 0.4082483), wk = 0.0029499 k( 329) = ( 0.5694444 -0.1683938 0.4082483), wk = 0.0029499 k( 330) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0029499 k( 331) = ( 0.5555556 -0.1924501 0.4082483), wk = 0.0029499 k( 332) = ( 0.5486111 -0.2044782 0.4082483), wk = 0.0029499 k( 333) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0029499 k( 334) = ( 0.5347222 -0.2285345 0.4082483), wk = 0.0029499 k( 335) = ( 0.5277778 -0.2405626 0.4082483), wk = 0.0029499 k( 336) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0029499 k( 337) = ( 0.5138889 -0.2646189 0.4082483), wk = 0.0029499 k( 338) = ( 0.5069444 -0.2766470 0.4082483), wk = 0.0029499 k( 339) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029499 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 2) = ( 0.0098039 -0.0000000 0.0098039), wk = 0.0029499 k( 3) = ( 0.0196078 -0.0000000 0.0196078), wk = 0.0029499 k( 4) = ( 0.0294118 0.0000000 0.0294118), wk = 0.0029499 k( 5) = ( 0.0392157 -0.0000000 0.0392157), wk = 0.0029499 k( 6) = ( 0.0490196 0.0000000 0.0490196), wk = 0.0029499 k( 7) = ( 0.0588235 -0.0000000 0.0588235), wk = 0.0029499 k( 8) = ( 0.0686275 0.0000000 0.0686275), wk = 0.0029499 k( 9) = ( 0.0784314 -0.0000000 0.0784314), wk = 0.0029499 k( 10) = ( 0.0882353 0.0000000 0.0882353), wk = 0.0029499 k( 11) = ( 0.0980392 0.0000000 0.0980392), wk = 0.0029499 k( 12) = ( 0.1078431 0.0000000 0.1078431), wk = 0.0029499 k( 13) = ( 0.1176471 -0.0000000 0.1176471), wk = 0.0029499 k( 14) = ( 0.1274510 0.0000000 0.1274510), wk = 0.0029499 k( 15) = ( 0.1372549 0.0000000 0.1372549), wk = 0.0029499 k( 16) = ( 0.1470588 0.0000000 0.1470588), wk = 0.0029499 k( 17) = ( 0.1568627 -0.0000000 0.1568628), wk = 0.0029499 k( 18) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0029499 k( 19) = ( 0.1764706 0.0000000 0.1764706), wk = 0.0029499 k( 20) = ( 0.1862745 -0.0000000 0.1862745), wk = 0.0029499 k( 21) = ( 0.1960784 0.0000000 0.1960784), wk = 0.0029499 k( 22) = ( 0.2058823 0.0000000 0.2058824), wk = 0.0029499 k( 23) = ( 0.2156863 0.0000000 0.2156863), wk = 0.0029499 k( 24) = ( 0.2254902 0.0000000 0.2254902), wk = 0.0029499 k( 25) = ( 0.2352941 -0.0000000 0.2352941), wk = 0.0029499 k( 26) = ( 0.2450980 -0.0000000 0.2450980), wk = 0.0029499 k( 27) = ( 0.2549020 0.0000000 0.2549020), wk = 0.0029499 k( 28) = ( 0.2647059 0.0000000 0.2647059), wk = 0.0029499 k( 29) = ( 0.2745098 0.0000000 0.2745098), wk = 0.0029499 k( 30) = ( 0.2843137 0.0000000 0.2843137), wk = 0.0029499 k( 31) = ( 0.2941177 0.0000000 0.2941177), wk = 0.0029499 k( 32) = ( 0.3039216 0.0000000 0.3039216), wk = 0.0029499 k( 33) = ( 0.3137255 0.0000000 0.3137255), wk = 0.0029499 k( 34) = ( 0.3235294 -0.0000000 0.3235294), wk = 0.0029499 k( 35) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0029499 k( 36) = ( 0.3431373 -0.0000000 0.3431373), wk = 0.0029499 k( 37) = ( 0.3529412 0.0000000 0.3529412), wk = 0.0029499 k( 38) = ( 0.3627451 -0.0000000 0.3627451), wk = 0.0029499 k( 39) = ( 0.3725490 -0.0000000 0.3725490), wk = 0.0029499 k( 40) = ( 0.3823529 0.0000000 0.3823529), wk = 0.0029499 k( 41) = ( 0.3921569 0.0000000 0.3921569), wk = 0.0029499 k( 42) = ( 0.4019608 0.0000000 0.4019608), wk = 0.0029499 k( 43) = ( 0.4117647 0.0000000 0.4117647), wk = 0.0029499 k( 44) = ( 0.4215686 0.0000000 0.4215686), wk = 0.0029499 k( 45) = ( 0.4313726 0.0000000 0.4313726), wk = 0.0029499 k( 46) = ( 0.4411765 0.0000000 0.4411765), wk = 0.0029499 k( 47) = ( 0.4509804 0.0000000 0.4509804), wk = 0.0029499 k( 48) = ( 0.4607843 0.0000000 0.4607843), wk = 0.0029499 k( 49) = ( 0.4705882 -0.0000000 0.4705882), wk = 0.0029499 k( 50) = ( 0.4803922 -0.0000000 0.4803922), wk = 0.0029499 k( 51) = ( 0.4901961 -0.0000000 0.4901961), wk = 0.0029499 k( 52) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029499 k( 53) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029499 k( 54) = ( 0.5000000 0.0096154 0.5096154), wk = 0.0029499 k( 55) = ( 0.5000000 0.0192308 0.5192308), wk = 0.0029499 k( 56) = ( 0.5000000 0.0288461 0.5288462), wk = 0.0029499 k( 57) = ( 0.5000000 0.0384615 0.5384615), wk = 0.0029499 k( 58) = ( 0.5000000 0.0480769 0.5480769), wk = 0.0029499 k( 59) = ( 0.5000000 0.0576923 0.5576923), wk = 0.0029499 k( 60) = ( 0.5000000 0.0673077 0.5673077), wk = 0.0029499 k( 61) = ( 0.5000000 0.0769231 0.5769231), wk = 0.0029499 k( 62) = ( 0.5000000 0.0865385 0.5865385), wk = 0.0029499 k( 63) = ( 0.5000000 0.0961538 0.5961538), wk = 0.0029499 k( 64) = ( 0.5000000 0.1057692 0.6057692), wk = 0.0029499 k( 65) = ( 0.5000000 0.1153846 0.6153846), wk = 0.0029499 k( 66) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0029499 k( 67) = ( 0.5000000 0.1346154 0.6346154), wk = 0.0029499 k( 68) = ( 0.5000000 0.1442308 0.6442308), wk = 0.0029499 k( 69) = ( 0.5000000 0.1538461 0.6538462), wk = 0.0029499 k( 70) = ( 0.5000000 0.1634615 0.6634615), wk = 0.0029499 k( 71) = ( 0.5000000 0.1730769 0.6730769), wk = 0.0029499 k( 72) = ( 0.5000000 0.1826923 0.6826923), wk = 0.0029499 k( 73) = ( 0.5000000 0.1923077 0.6923077), wk = 0.0029499 k( 74) = ( 0.5000000 0.2019231 0.7019231), wk = 0.0029499 k( 75) = ( 0.5000000 0.2115385 0.7115385), wk = 0.0029499 k( 76) = ( 0.5000000 0.2211539 0.7211539), wk = 0.0029499 k( 77) = ( 0.5000000 0.2307692 0.7307692), wk = 0.0029499 k( 78) = ( 0.5000000 0.2403846 0.7403846), wk = 0.0029499 k( 79) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029499 k( 80) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029499 k( 81) = ( 0.4930556 0.2569444 0.7500000), wk = 0.0029499 k( 82) = ( 0.4861111 0.2638889 0.7500000), wk = 0.0029499 k( 83) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0029499 k( 84) = ( 0.4722222 0.2777778 0.7500000), wk = 0.0029499 k( 85) = ( 0.4652778 0.2847222 0.7500000), wk = 0.0029499 k( 86) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0029499 k( 87) = ( 0.4513889 0.2986111 0.7500000), wk = 0.0029499 k( 88) = ( 0.4444444 0.3055556 0.7500000), wk = 0.0029499 k( 89) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0029499 k( 90) = ( 0.4305556 0.3194444 0.7500000), wk = 0.0029499 k( 91) = ( 0.4236111 0.3263889 0.7500000), wk = 0.0029499 k( 92) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0029499 k( 93) = ( 0.4097222 0.3402778 0.7500000), wk = 0.0029499 k( 94) = ( 0.4027778 0.3472222 0.7500000), wk = 0.0029499 k( 95) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0029499 k( 96) = ( 0.3888889 0.3611111 0.7500000), wk = 0.0029499 k( 97) = ( 0.3819444 0.3680556 0.7500000), wk = 0.0029499 k( 98) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029499 k( 99) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029499 k( 100) = ( 0.3680556 0.3680556 0.7361111), wk = 0.0029499 k( 101) = ( 0.3611111 0.3611111 0.7222222), wk = 0.0029499 k( 102) = ( 0.3541667 0.3541667 0.7083333), wk = 0.0029499 k( 103) = ( 0.3472222 0.3472222 0.6944444), wk = 0.0029499 k( 104) = ( 0.3402778 0.3402778 0.6805556), wk = 0.0029499 k( 105) = ( 0.3333333 0.3333333 0.6666667), wk = 0.0029499 k( 106) = ( 0.3263889 0.3263889 0.6527778), wk = 0.0029499 k( 107) = ( 0.3194444 0.3194444 0.6388889), wk = 0.0029499 k( 108) = ( 0.3125000 0.3125000 0.6250000), wk = 0.0029499 k( 109) = ( 0.3055556 0.3055556 0.6111111), wk = 0.0029499 k( 110) = ( 0.2986111 0.2986111 0.5972222), wk = 0.0029499 k( 111) = ( 0.2916667 0.2916667 0.5833333), wk = 0.0029499 k( 112) = ( 0.2847222 0.2847222 0.5694444), wk = 0.0029499 k( 113) = ( 0.2777778 0.2777778 0.5555556), wk = 0.0029499 k( 114) = ( 0.2708333 0.2708333 0.5416667), wk = 0.0029499 k( 115) = ( 0.2638889 0.2638889 0.5277778), wk = 0.0029499 k( 116) = ( 0.2569444 0.2569444 0.5138889), wk = 0.0029499 k( 117) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0029499 k( 118) = ( 0.2430556 0.2430556 0.4861111), wk = 0.0029499 k( 119) = ( 0.2361111 0.2361111 0.4722222), wk = 0.0029499 k( 120) = ( 0.2291667 0.2291667 0.4583333), wk = 0.0029499 k( 121) = ( 0.2222222 0.2222222 0.4444444), wk = 0.0029499 k( 122) = ( 0.2152778 0.2152778 0.4305556), wk = 0.0029499 k( 123) = ( 0.2083333 0.2083333 0.4166667), wk = 0.0029499 k( 124) = ( 0.2013889 0.2013889 0.4027778), wk = 0.0029499 k( 125) = ( 0.1944444 0.1944444 0.3888889), wk = 0.0029499 k( 126) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0029499 k( 127) = ( 0.1805556 0.1805556 0.3611111), wk = 0.0029499 k( 128) = ( 0.1736111 0.1736111 0.3472222), wk = 0.0029499 k( 129) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0029499 k( 130) = ( 0.1597222 0.1597222 0.3194444), wk = 0.0029499 k( 131) = ( 0.1527778 0.1527778 0.3055556), wk = 0.0029499 k( 132) = ( 0.1458333 0.1458333 0.2916667), wk = 0.0029499 k( 133) = ( 0.1388889 0.1388889 0.2777778), wk = 0.0029499 k( 134) = ( 0.1319444 0.1319444 0.2638889), wk = 0.0029499 k( 135) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0029499 k( 136) = ( 0.1180556 0.1180556 0.2361111), wk = 0.0029499 k( 137) = ( 0.1111111 0.1111111 0.2222222), wk = 0.0029499 k( 138) = ( 0.1041667 0.1041667 0.2083333), wk = 0.0029499 k( 139) = ( 0.0972222 0.0972222 0.1944444), wk = 0.0029499 k( 140) = ( 0.0902778 0.0902778 0.1805556), wk = 0.0029499 k( 141) = ( 0.0833333 0.0833333 0.1666667), wk = 0.0029499 k( 142) = ( 0.0763889 0.0763889 0.1527778), wk = 0.0029499 k( 143) = ( 0.0694444 0.0694444 0.1388889), wk = 0.0029499 k( 144) = ( 0.0625000 0.0625000 0.1250000), wk = 0.0029499 k( 145) = ( 0.0555556 0.0555556 0.1111111), wk = 0.0029499 k( 146) = ( 0.0486111 0.0486111 0.0972222), wk = 0.0029499 k( 147) = ( 0.0416667 0.0416667 0.0833333), wk = 0.0029499 k( 148) = ( 0.0347222 0.0347222 0.0694444), wk = 0.0029499 k( 149) = ( 0.0277778 0.0277778 0.0555556), wk = 0.0029499 k( 150) = ( 0.0208333 0.0208333 0.0416667), wk = 0.0029499 k( 151) = ( 0.0138889 0.0138889 0.0277778), wk = 0.0029499 k( 152) = ( 0.0069444 0.0069444 0.0138889), wk = 0.0029499 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 155) = ( 0.0113636 0.0113636 0.0113636), wk = 0.0029499 k( 156) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0029499 k( 157) = ( 0.0340909 0.0340909 0.0340909), wk = 0.0029499 k( 158) = ( 0.0454546 0.0454546 0.0454546), wk = 0.0029499 k( 159) = ( 0.0568182 0.0568182 0.0568182), wk = 0.0029499 k( 160) = ( 0.0681818 0.0681818 0.0681818), wk = 0.0029499 k( 161) = ( 0.0795455 0.0795455 0.0795455), wk = 0.0029499 k( 162) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0029499 k( 163) = ( 0.1022727 0.1022727 0.1022727), wk = 0.0029499 k( 164) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0029499 k( 165) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0029499 k( 166) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0029499 k( 167) = ( 0.1477273 0.1477273 0.1477273), wk = 0.0029499 k( 168) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0029499 k( 169) = ( 0.1704546 0.1704546 0.1704546), wk = 0.0029499 k( 170) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0029499 k( 171) = ( 0.1931818 0.1931818 0.1931818), wk = 0.0029499 k( 172) = ( 0.2045454 0.2045455 0.2045454), wk = 0.0029499 k( 173) = ( 0.2159091 0.2159091 0.2159091), wk = 0.0029499 k( 174) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0029499 k( 175) = ( 0.2386364 0.2386364 0.2386364), wk = 0.0029499 k( 176) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029499 k( 177) = ( 0.2613636 0.2613636 0.2613636), wk = 0.0029499 k( 178) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0029499 k( 179) = ( 0.2840909 0.2840909 0.2840909), wk = 0.0029499 k( 180) = ( 0.2954545 0.2954545 0.2954546), wk = 0.0029499 k( 181) = ( 0.3068182 0.3068182 0.3068182), wk = 0.0029499 k( 182) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0029499 k( 183) = ( 0.3295455 0.3295455 0.3295455), wk = 0.0029499 k( 184) = ( 0.3409091 0.3409091 0.3409091), wk = 0.0029499 k( 185) = ( 0.3522727 0.3522727 0.3522727), wk = 0.0029499 k( 186) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0029499 k( 187) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0029499 k( 188) = ( 0.3863636 0.3863636 0.3863636), wk = 0.0029499 k( 189) = ( 0.3977273 0.3977273 0.3977273), wk = 0.0029499 k( 190) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0029499 k( 191) = ( 0.4204545 0.4204545 0.4204545), wk = 0.0029499 k( 192) = ( 0.4318182 0.4318182 0.4318182), wk = 0.0029499 k( 193) = ( 0.4431818 0.4431818 0.4431818), wk = 0.0029499 k( 194) = ( 0.4545455 0.4545455 0.4545455), wk = 0.0029499 k( 195) = ( 0.4659091 0.4659091 0.4659091), wk = 0.0029499 k( 196) = ( 0.4772727 0.4772727 0.4772727), wk = 0.0029499 k( 197) = ( 0.4886364 0.4886364 0.4886364), wk = 0.0029499 k( 198) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029499 k( 199) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029499 k( 200) = ( 0.5039062 0.4921875 0.5039062), wk = 0.0029499 k( 201) = ( 0.5078125 0.4843750 0.5078125), wk = 0.0029499 k( 202) = ( 0.5117188 0.4765625 0.5117188), wk = 0.0029499 k( 203) = ( 0.5156250 0.4687500 0.5156250), wk = 0.0029499 k( 204) = ( 0.5195312 0.4609375 0.5195312), wk = 0.0029499 k( 205) = ( 0.5234375 0.4531250 0.5234375), wk = 0.0029499 k( 206) = ( 0.5273438 0.4453125 0.5273438), wk = 0.0029499 k( 207) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0029499 k( 208) = ( 0.5351562 0.4296875 0.5351562), wk = 0.0029499 k( 209) = ( 0.5390625 0.4218750 0.5390625), wk = 0.0029499 k( 210) = ( 0.5429688 0.4140625 0.5429688), wk = 0.0029499 k( 211) = ( 0.5468750 0.4062500 0.5468750), wk = 0.0029499 k( 212) = ( 0.5507812 0.3984375 0.5507813), wk = 0.0029499 k( 213) = ( 0.5546875 0.3906250 0.5546875), wk = 0.0029499 k( 214) = ( 0.5585938 0.3828125 0.5585938), wk = 0.0029499 k( 215) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0029499 k( 216) = ( 0.5664062 0.3671875 0.5664062), wk = 0.0029499 k( 217) = ( 0.5703125 0.3593750 0.5703125), wk = 0.0029499 k( 218) = ( 0.5742188 0.3515625 0.5742188), wk = 0.0029499 k( 219) = ( 0.5781250 0.3437500 0.5781250), wk = 0.0029499 k( 220) = ( 0.5820312 0.3359375 0.5820313), wk = 0.0029499 k( 221) = ( 0.5859375 0.3281250 0.5859375), wk = 0.0029499 k( 222) = ( 0.5898438 0.3203125 0.5898438), wk = 0.0029499 k( 223) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0029499 k( 224) = ( 0.5976562 0.3046875 0.5976562), wk = 0.0029499 k( 225) = ( 0.6015625 0.2968750 0.6015625), wk = 0.0029499 k( 226) = ( 0.6054688 0.2890625 0.6054688), wk = 0.0029499 k( 227) = ( 0.6093750 0.2812500 0.6093750), wk = 0.0029499 k( 228) = ( 0.6132812 0.2734375 0.6132812), wk = 0.0029499 k( 229) = ( 0.6171875 0.2656250 0.6171875), wk = 0.0029499 k( 230) = ( 0.6210938 0.2578125 0.6210938), wk = 0.0029499 k( 231) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029499 k( 232) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029499 k( 233) = ( 0.6180556 0.2500000 0.6319444), wk = 0.0029499 k( 234) = ( 0.6111111 0.2500000 0.6388889), wk = 0.0029499 k( 235) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0029499 k( 236) = ( 0.5972222 0.2500000 0.6527778), wk = 0.0029499 k( 237) = ( 0.5902778 0.2500000 0.6597222), wk = 0.0029499 k( 238) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0029499 k( 239) = ( 0.5763889 0.2500000 0.6736111), wk = 0.0029499 k( 240) = ( 0.5694444 0.2500000 0.6805556), wk = 0.0029499 k( 241) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0029499 k( 242) = ( 0.5555556 0.2500000 0.6944444), wk = 0.0029499 k( 243) = ( 0.5486111 0.2500000 0.7013889), wk = 0.0029499 k( 244) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0029499 k( 245) = ( 0.5347222 0.2500000 0.7152778), wk = 0.0029499 k( 246) = ( 0.5277778 0.2500000 0.7222222), wk = 0.0029499 k( 247) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0029499 k( 248) = ( 0.5138889 0.2500000 0.7361111), wk = 0.0029499 k( 249) = ( 0.5069444 0.2500000 0.7430556), wk = 0.0029499 k( 250) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029499 k( 251) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029499 k( 252) = ( 0.5000000 0.2569444 0.7430556), wk = 0.0029499 k( 253) = ( 0.5000000 0.2638889 0.7361111), wk = 0.0029499 k( 254) = ( 0.5000000 0.2708333 0.7291667), wk = 0.0029499 k( 255) = ( 0.5000000 0.2777778 0.7222222), wk = 0.0029499 k( 256) = ( 0.5000000 0.2847222 0.7152778), wk = 0.0029499 k( 257) = ( 0.5000000 0.2916667 0.7083333), wk = 0.0029499 k( 258) = ( 0.5000000 0.2986111 0.7013889), wk = 0.0029499 k( 259) = ( 0.5000000 0.3055556 0.6944444), wk = 0.0029499 k( 260) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0029499 k( 261) = ( 0.5000000 0.3194444 0.6805556), wk = 0.0029499 k( 262) = ( 0.5000000 0.3263889 0.6736111), wk = 0.0029499 k( 263) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0029499 k( 264) = ( 0.5000000 0.3402778 0.6597222), wk = 0.0029499 k( 265) = ( 0.5000000 0.3472222 0.6527778), wk = 0.0029499 k( 266) = ( 0.5000000 0.3541667 0.6458333), wk = 0.0029499 k( 267) = ( 0.5000000 0.3611111 0.6388889), wk = 0.0029499 k( 268) = ( 0.5000000 0.3680556 0.6319444), wk = 0.0029499 k( 269) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0029499 k( 270) = ( 0.5000000 0.3819444 0.6180556), wk = 0.0029499 k( 271) = ( 0.5000000 0.3888889 0.6111111), wk = 0.0029499 k( 272) = ( 0.5000000 0.3958333 0.6041667), wk = 0.0029499 k( 273) = ( 0.5000000 0.4027778 0.5972222), wk = 0.0029499 k( 274) = ( 0.5000000 0.4097222 0.5902778), wk = 0.0029499 k( 275) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0029499 k( 276) = ( 0.5000000 0.4236111 0.5763889), wk = 0.0029499 k( 277) = ( 0.5000000 0.4305556 0.5694444), wk = 0.0029499 k( 278) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0029499 k( 279) = ( 0.5000000 0.4444444 0.5555556), wk = 0.0029499 k( 280) = ( 0.5000000 0.4513889 0.5486111), wk = 0.0029499 k( 281) = ( 0.5000000 0.4583333 0.5416667), wk = 0.0029499 k( 282) = ( 0.5000000 0.4652778 0.5347222), wk = 0.0029499 k( 283) = ( 0.5000000 0.4722222 0.5277778), wk = 0.0029499 k( 284) = ( 0.5000000 0.4791667 0.5208333), wk = 0.0029499 k( 285) = ( 0.5000000 0.4861111 0.5138889), wk = 0.0029499 k( 286) = ( 0.5000000 0.4930556 0.5069444), wk = 0.0029499 k( 287) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029499 k( 288) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029499 k( 289) = ( 0.4960938 0.4960938 0.5078125), wk = 0.0029499 k( 290) = ( 0.4921875 0.4921875 0.5156250), wk = 0.0029499 k( 291) = ( 0.4882812 0.4882812 0.5234375), wk = 0.0029499 k( 292) = ( 0.4843750 0.4843750 0.5312500), wk = 0.0029499 k( 293) = ( 0.4804688 0.4804688 0.5390625), wk = 0.0029499 k( 294) = ( 0.4765625 0.4765625 0.5468750), wk = 0.0029499 k( 295) = ( 0.4726562 0.4726562 0.5546875), wk = 0.0029499 k( 296) = ( 0.4687500 0.4687500 0.5625000), wk = 0.0029499 k( 297) = ( 0.4648438 0.4648438 0.5703125), wk = 0.0029499 k( 298) = ( 0.4609375 0.4609375 0.5781250), wk = 0.0029499 k( 299) = ( 0.4570312 0.4570313 0.5859375), wk = 0.0029499 k( 300) = ( 0.4531250 0.4531250 0.5937500), wk = 0.0029499 k( 301) = ( 0.4492188 0.4492188 0.6015625), wk = 0.0029499 k( 302) = ( 0.4453125 0.4453125 0.6093750), wk = 0.0029499 k( 303) = ( 0.4414062 0.4414063 0.6171875), wk = 0.0029499 k( 304) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0029499 k( 305) = ( 0.4335938 0.4335938 0.6328125), wk = 0.0029499 k( 306) = ( 0.4296875 0.4296875 0.6406250), wk = 0.0029499 k( 307) = ( 0.4257812 0.4257812 0.6484375), wk = 0.0029499 k( 308) = ( 0.4218750 0.4218750 0.6562500), wk = 0.0029499 k( 309) = ( 0.4179688 0.4179688 0.6640625), wk = 0.0029499 k( 310) = ( 0.4140625 0.4140625 0.6718750), wk = 0.0029499 k( 311) = ( 0.4101562 0.4101563 0.6796875), wk = 0.0029499 k( 312) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0029499 k( 313) = ( 0.4023438 0.4023438 0.6953125), wk = 0.0029499 k( 314) = ( 0.3984375 0.3984375 0.7031250), wk = 0.0029499 k( 315) = ( 0.3945312 0.3945313 0.7109375), wk = 0.0029499 k( 316) = ( 0.3906250 0.3906250 0.7187500), wk = 0.0029499 k( 317) = ( 0.3867188 0.3867188 0.7265625), wk = 0.0029499 k( 318) = ( 0.3828125 0.3828125 0.7343750), wk = 0.0029499 k( 319) = ( 0.3789062 0.3789063 0.7421875), wk = 0.0029499 k( 320) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029499 k( 321) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029499 k( 322) = ( 0.6180556 0.2361111 0.6180556), wk = 0.0029499 k( 323) = ( 0.6111111 0.2222222 0.6111111), wk = 0.0029499 k( 324) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0029499 k( 325) = ( 0.5972222 0.1944444 0.5972222), wk = 0.0029499 k( 326) = ( 0.5902778 0.1805556 0.5902778), wk = 0.0029499 k( 327) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0029499 k( 328) = ( 0.5763889 0.1527778 0.5763889), wk = 0.0029499 k( 329) = ( 0.5694444 0.1388889 0.5694444), wk = 0.0029499 k( 330) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0029499 k( 331) = ( 0.5555556 0.1111111 0.5555556), wk = 0.0029499 k( 332) = ( 0.5486111 0.0972222 0.5486111), wk = 0.0029499 k( 333) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0029499 k( 334) = ( 0.5347222 0.0694444 0.5347222), wk = 0.0029499 k( 335) = ( 0.5277778 0.0555556 0.5277778), wk = 0.0029499 k( 336) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0029499 k( 337) = ( 0.5138889 0.0277778 0.5138889), wk = 0.0029499 k( 338) = ( 0.5069444 0.0138889 0.5069444), wk = 0.0029499 k( 339) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029499 Dense grid: 21595 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 14211 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 74, 26) NL pseudopotentials 0.03 Mb ( 37, 48) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 449) G-vector shells 0.00 Mb ( 190) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 74, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.04 Mb ( 48, 2, 26) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./InAs.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 40.7 secs Computing kpt #: 2 total cpu time spent up to now is 40.9 secs Computing kpt #: 3 total cpu time spent up to now is 41.2 secs Computing kpt #: 4 total cpu time spent up to now is 41.4 secs Computing kpt #: 5 total cpu time spent up to now is 41.7 secs Computing kpt #: 6 total cpu time spent up to now is 42.0 secs Computing kpt #: 7 total cpu time spent up to now is 42.2 secs Computing kpt #: 8 total cpu time spent up to now is 42.4 secs Computing kpt #: 9 total cpu time spent up to now is 42.7 secs Computing kpt #: 10 total cpu time spent up to now is 42.9 secs Computing kpt #: 11 total cpu time spent up to now is 43.1 secs Computing kpt #: 12 total cpu time spent up to now is 43.4 secs Computing kpt #: 13 total cpu time spent up to now is 43.6 secs Computing kpt #: 14 total cpu time spent up to now is 43.8 secs Computing kpt #: 15 total cpu time spent up to now is 44.1 secs Computing kpt #: 16 total cpu time spent up to now is 44.3 secs Computing kpt #: 17 total cpu time spent up to now is 44.6 secs Computing kpt #: 18 total cpu time spent up to now is 44.8 secs Computing kpt #: 19 total cpu time spent up to now is 45.0 secs Computing kpt #: 20 total cpu time spent up to now is 45.3 secs Computing kpt #: 21 total cpu time spent up to now is 45.5 secs Computing kpt #: 22 total cpu time spent up to now is 45.8 secs Computing kpt #: 23 total cpu time spent up to now is 46.0 secs Computing kpt #: 24 total cpu time spent up to now is 46.3 secs Computing kpt #: 25 total cpu time spent up to now is 46.5 secs Computing kpt #: 26 total cpu time spent up to now is 46.8 secs Computing kpt #: 27 total cpu time spent up to now is 47.1 secs Computing kpt #: 28 total cpu time spent up to now is 47.4 secs Computing kpt #: 29 total cpu time spent up to now is 47.7 secs Computing kpt #: 30 total cpu time spent up to now is 48.0 secs Computing kpt #: 31 total cpu time spent up to now is 48.4 secs Computing kpt #: 32 total cpu time spent up to now is 48.8 secs Computing kpt #: 33 total cpu time spent up to now is 49.2 secs Computing kpt #: 34 total cpu time spent up to now is 49.6 secs Computing kpt #: 35 total cpu time spent up to now is 50.0 secs Computing kpt #: 36 total cpu time spent up to now is 50.4 secs Computing kpt #: 37 total cpu time spent up to now is 50.8 secs Computing kpt #: 38 total cpu time spent up to now is 51.2 secs Computing kpt #: 39 total cpu time spent up to now is 51.6 secs Computing kpt #: 40 total cpu time spent up to now is 52.1 secs Computing kpt #: 41 total cpu time spent up to now is 52.5 secs Computing kpt #: 42 total cpu time spent up to now is 53.3 secs Computing kpt #: 43 total cpu time spent up to now is 53.8 secs Computing kpt #: 44 total cpu time spent up to now is 54.2 secs Computing kpt #: 45 total cpu time spent up to now is 54.8 secs Computing kpt #: 46 total cpu time spent up to now is 55.3 secs Computing kpt #: 47 total cpu time spent up to now is 55.7 secs Computing kpt #: 48 total cpu time spent up to now is 56.3 secs Computing kpt #: 49 total cpu time spent up to now is 56.7 secs Computing kpt #: 50 total cpu time spent up to now is 57.6 secs Computing kpt #: 51 total cpu time spent up to now is 58.1 secs Computing kpt #: 52 total cpu time spent up to now is 58.6 secs Computing kpt #: 53 total cpu time spent up to now is 59.0 secs Computing kpt #: 54 total cpu time spent up to now is 59.5 secs Computing kpt #: 55 total cpu time spent up to now is 60.0 secs Computing kpt #: 56 total cpu time spent up to now is 60.5 secs Computing kpt #: 57 total cpu time spent up to now is 60.9 secs Computing kpt #: 58 total cpu time spent up to now is 61.2 secs Computing kpt #: 59 total cpu time spent up to now is 61.6 secs Computing kpt #: 60 total cpu time spent up to now is 62.1 secs Computing kpt #: 61 total cpu time spent up to now is 62.5 secs Computing kpt #: 62 total cpu time spent up to now is 62.9 secs Computing kpt #: 63 total cpu time spent up to now is 63.3 secs Computing kpt #: 64 total cpu time spent up to now is 63.7 secs Computing kpt #: 65 total cpu time spent up to now is 64.1 secs Computing kpt #: 66 total cpu time spent up to now is 64.5 secs Computing kpt #: 67 total cpu time spent up to now is 64.8 secs Computing kpt #: 68 total cpu time spent up to now is 65.2 secs Computing kpt #: 69 total cpu time spent up to now is 65.5 secs Computing kpt #: 70 total cpu time spent up to now is 65.8 secs Computing kpt #: 71 total cpu time spent up to now is 66.1 secs Computing kpt #: 72 total cpu time spent up to now is 66.3 secs Computing kpt #: 73 total cpu time spent up to now is 66.6 secs Computing kpt #: 74 total cpu time spent up to now is 66.9 secs Computing kpt #: 75 total cpu time spent up to now is 67.1 secs Computing kpt #: 76 total cpu time spent up to now is 67.4 secs Computing kpt #: 77 total cpu time spent up to now is 67.7 secs Computing kpt #: 78 total cpu time spent up to now is 68.0 secs Computing kpt #: 79 total cpu time spent up to now is 68.3 secs Computing kpt #: 80 total cpu time spent up to now is 68.6 secs Computing kpt #: 81 total cpu time spent up to now is 68.9 secs Computing kpt #: 82 total cpu time spent up to now is 69.4 secs Computing kpt #: 83 total cpu time spent up to now is 69.8 secs Computing kpt #: 84 total cpu time spent up to now is 70.2 secs Computing kpt #: 85 total cpu time spent up to now is 70.6 secs Computing kpt #: 86 total cpu time spent up to now is 70.9 secs Computing kpt #: 87 total cpu time spent up to now is 71.3 secs Computing kpt #: 88 total cpu time spent up to now is 72.1 secs Computing kpt #: 89 total cpu time spent up to now is 72.5 secs Computing kpt #: 90 total cpu time spent up to now is 73.2 secs Computing kpt #: 91 total cpu time spent up to now is 73.5 secs Computing kpt #: 92 total cpu time spent up to now is 73.8 secs Computing kpt #: 93 total cpu time spent up to now is 74.2 secs Computing kpt #: 94 total cpu time spent up to now is 74.5 secs Computing kpt #: 95 total cpu time spent up to now is 74.9 secs Computing kpt #: 96 total cpu time spent up to now is 75.3 secs Computing kpt #: 97 total cpu time spent up to now is 75.7 secs Computing kpt #: 98 total cpu time spent up to now is 76.0 secs Computing kpt #: 99 total cpu time spent up to now is 76.4 secs Computing kpt #: 100 total cpu time spent up to now is 76.9 secs Computing kpt #: 101 total cpu time spent up to now is 77.3 secs Computing kpt #: 102 total cpu time spent up to now is 77.6 secs Computing kpt #: 103 total cpu time spent up to now is 78.0 secs Computing kpt #: 104 total cpu time spent up to now is 78.4 secs Computing kpt #: 105 total cpu time spent up to now is 78.7 secs Computing kpt #: 106 total cpu time spent up to now is 79.1 secs Computing kpt #: 107 total cpu time spent up to now is 79.4 secs Computing kpt #: 108 total cpu time spent up to now is 79.7 secs Computing kpt #: 109 total cpu time spent up to now is 80.0 secs Computing kpt #: 110 total cpu time spent up to now is 80.3 secs Computing kpt #: 111 total cpu time spent up to now is 80.6 secs Computing kpt #: 112 total cpu time spent up to now is 80.9 secs Computing kpt #: 113 total cpu time spent up to now is 81.2 secs Computing kpt #: 114 total cpu time spent up to now is 81.5 secs Computing kpt #: 115 total cpu time spent up to now is 81.8 secs Computing kpt #: 116 total cpu time spent up to now is 82.1 secs Computing kpt #: 117 total cpu time spent up to now is 82.4 secs Computing kpt #: 118 total cpu time spent up to now is 82.8 secs Computing kpt #: 119 total cpu time spent up to now is 83.0 secs Computing kpt #: 120 total cpu time spent up to now is 83.3 secs Computing kpt #: 121 total cpu time spent up to now is 83.8 secs Computing kpt #: 122 total cpu time spent up to now is 84.2 secs Computing kpt #: 123 total cpu time spent up to now is 84.7 secs Computing kpt #: 124 total cpu time spent up to now is 85.1 secs Computing kpt #: 125 total cpu time spent up to now is 85.3 secs Computing kpt #: 126 total cpu time spent up to now is 85.6 secs Computing kpt #: 127 total cpu time spent up to now is 86.0 secs Computing kpt #: 128 total cpu time spent up to now is 86.3 secs Computing kpt #: 129 total cpu time spent up to now is 86.5 secs Computing kpt #: 130 total cpu time spent up to now is 87.3 secs Computing kpt #: 131 total cpu time spent up to now is 87.6 secs Computing kpt #: 132 total cpu time spent up to now is 87.8 secs Computing kpt #: 133 total cpu time spent up to now is 89.1 secs Computing kpt #: 134 total cpu time spent up to now is 89.5 secs Computing kpt #: 135 total cpu time spent up to now is 89.8 secs Computing kpt #: 136 total cpu time spent up to now is 90.1 secs Computing kpt #: 137 total cpu time spent up to now is 90.5 secs Computing kpt #: 138 total cpu time spent up to now is 90.8 secs Computing kpt #: 139 total cpu time spent up to now is 91.0 secs Computing kpt #: 140 total cpu time spent up to now is 91.3 secs Computing kpt #: 141 total cpu time spent up to now is 91.6 secs Computing kpt #: 142 total cpu time spent up to now is 91.8 secs Computing kpt #: 143 total cpu time spent up to now is 92.1 secs Computing kpt #: 144 total cpu time spent up to now is 92.3 secs Computing kpt #: 145 total cpu time spent up to now is 92.6 secs Computing kpt #: 146 total cpu time spent up to now is 92.9 secs Computing kpt #: 147 total cpu time spent up to now is 93.1 secs Computing kpt #: 148 total cpu time spent up to now is 93.4 secs Computing kpt #: 149 total cpu time spent up to now is 93.6 secs Computing kpt #: 150 total cpu time spent up to now is 93.9 secs Computing kpt #: 151 total cpu time spent up to now is 94.3 secs Computing kpt #: 152 total cpu time spent up to now is 94.6 secs Computing kpt #: 153 total cpu time spent up to now is 95.0 secs Computing kpt #: 154 total cpu time spent up to now is 95.3 secs Computing kpt #: 155 total cpu time spent up to now is 95.6 secs Computing kpt #: 156 total cpu time spent up to now is 95.9 secs Computing kpt #: 157 total cpu time spent up to now is 96.3 secs Computing kpt #: 158 total cpu time spent up to now is 96.7 secs Computing kpt #: 159 total cpu time spent up to now is 97.3 secs Computing kpt #: 160 total cpu time spent up to now is 97.7 secs Computing kpt #: 161 total cpu time spent up to now is 98.2 secs Computing kpt #: 162 total cpu time spent up to now is 98.7 secs Computing kpt #: 163 total cpu time spent up to now is 99.2 secs Computing kpt #: 164 total cpu time spent up to now is 99.7 secs Computing kpt #: 165 total cpu time spent up to now is 100.1 secs Computing kpt #: 166 total cpu time spent up to now is 100.5 secs Computing kpt #: 167 total cpu time spent up to now is 101.2 secs Computing kpt #: 168 total cpu time spent up to now is 101.9 secs Computing kpt #: 169 total cpu time spent up to now is 102.3 secs Computing kpt #: 170 total cpu time spent up to now is 102.8 secs Computing kpt #: 171 total cpu time spent up to now is 103.3 secs Computing kpt #: 172 total cpu time spent up to now is 103.8 secs Computing kpt #: 173 total cpu time spent up to now is 104.1 secs Computing kpt #: 174 total cpu time spent up to now is 104.6 secs Computing kpt #: 175 total cpu time spent up to now is 104.9 secs Computing kpt #: 176 total cpu time spent up to now is 105.2 secs Computing kpt #: 177 total cpu time spent up to now is 105.4 secs Computing kpt #: 178 total cpu time spent up to now is 105.7 secs Computing kpt #: 179 total cpu time spent up to now is 106.0 secs Computing kpt #: 180 total cpu time spent up to now is 106.3 secs Computing kpt #: 181 total cpu time spent up to now is 106.6 secs Computing kpt #: 182 total cpu time spent up to now is 106.8 secs Computing kpt #: 183 total cpu time spent up to now is 107.1 secs Computing kpt #: 184 total cpu time spent up to now is 107.4 secs Computing kpt #: 185 total cpu time spent up to now is 107.7 secs Computing kpt #: 186 total cpu time spent up to now is 107.9 secs Computing kpt #: 187 total cpu time spent up to now is 108.2 secs Computing kpt #: 188 total cpu time spent up to now is 108.5 secs Computing kpt #: 189 total cpu time spent up to now is 108.9 secs Computing kpt #: 190 total cpu time spent up to now is 109.3 secs Computing kpt #: 191 total cpu time spent up to now is 109.6 secs Computing kpt #: 192 total cpu time spent up to now is 110.0 secs Computing kpt #: 193 total cpu time spent up to now is 110.3 secs Computing kpt #: 194 total cpu time spent up to now is 110.6 secs Computing kpt #: 195 total cpu time spent up to now is 110.9 secs Computing kpt #: 196 total cpu time spent up to now is 111.2 secs Computing kpt #: 197 total cpu time spent up to now is 111.5 secs Computing kpt #: 198 total cpu time spent up to now is 111.7 secs Computing kpt #: 199 total cpu time spent up to now is 112.0 secs Computing kpt #: 200 total cpu time spent up to now is 112.3 secs Computing kpt #: 201 total cpu time spent up to now is 112.5 secs Computing kpt #: 202 total cpu time spent up to now is 112.9 secs Computing kpt #: 203 total cpu time spent up to now is 113.2 secs Computing kpt #: 204 total cpu time spent up to now is 113.6 secs Computing kpt #: 205 total cpu time spent up to now is 114.0 secs Computing kpt #: 206 total cpu time spent up to now is 114.3 secs Computing kpt #: 207 total cpu time spent up to now is 114.6 secs Computing kpt #: 208 total cpu time spent up to now is 114.9 secs Computing kpt #: 209 total cpu time spent up to now is 115.3 secs Computing kpt #: 210 total cpu time spent up to now is 115.7 secs Computing kpt #: 211 total cpu time spent up to now is 116.0 secs Computing kpt #: 212 total cpu time spent up to now is 116.4 secs Computing kpt #: 213 total cpu time spent up to now is 116.6 secs Computing kpt #: 214 total cpu time spent up to now is 116.9 secs Computing kpt #: 215 total cpu time spent up to now is 117.2 secs Computing kpt #: 216 total cpu time spent up to now is 117.6 secs Computing kpt #: 217 total cpu time spent up to now is 117.9 secs Computing kpt #: 218 total cpu time spent up to now is 118.2 secs Computing kpt #: 219 total cpu time spent up to now is 118.5 secs Computing kpt #: 220 total cpu time spent up to now is 118.8 secs Computing kpt #: 221 total cpu time spent up to now is 119.2 secs Computing kpt #: 222 total cpu time spent up to now is 119.5 secs Computing kpt #: 223 total cpu time spent up to now is 119.9 secs Computing kpt #: 224 total cpu time spent up to now is 120.3 secs Computing kpt #: 225 total cpu time spent up to now is 120.7 secs Computing kpt #: 226 total cpu time spent up to now is 121.4 secs Computing kpt #: 227 total cpu time spent up to now is 121.9 secs Computing kpt #: 228 total cpu time spent up to now is 122.2 secs Computing kpt #: 229 total cpu time spent up to now is 122.6 secs Computing kpt #: 230 total cpu time spent up to now is 123.0 secs Computing kpt #: 231 total cpu time spent up to now is 123.3 secs Computing kpt #: 232 total cpu time spent up to now is 123.7 secs Computing kpt #: 233 total cpu time spent up to now is 124.1 secs Computing kpt #: 234 total cpu time spent up to now is 124.4 secs Computing kpt #: 235 total cpu time spent up to now is 124.8 secs Computing kpt #: 236 total cpu time spent up to now is 125.1 secs Computing kpt #: 237 total cpu time spent up to now is 125.5 secs Computing kpt #: 238 total cpu time spent up to now is 125.8 secs Computing kpt #: 239 total cpu time spent up to now is 126.2 secs Computing kpt #: 240 total cpu time spent up to now is 126.6 secs Computing kpt #: 241 total cpu time spent up to now is 126.9 secs Computing kpt #: 242 total cpu time spent up to now is 127.3 secs Computing kpt #: 243 total cpu time spent up to now is 127.7 secs Computing kpt #: 244 total cpu time spent up to now is 127.9 secs Computing kpt #: 245 total cpu time spent up to now is 128.2 secs Computing kpt #: 246 total cpu time spent up to now is 128.5 secs Computing kpt #: 247 total cpu time spent up to now is 128.7 secs Computing kpt #: 248 total cpu time spent up to now is 129.0 secs Computing kpt #: 249 total cpu time spent up to now is 129.2 secs Computing kpt #: 250 total cpu time spent up to now is 129.5 secs Computing kpt #: 251 total cpu time spent up to now is 129.7 secs Computing kpt #: 252 total cpu time spent up to now is 130.0 secs Computing kpt #: 253 total cpu time spent up to now is 130.6 secs Computing kpt #: 254 total cpu time spent up to now is 131.7 secs Computing kpt #: 255 total cpu time spent up to now is 132.1 secs Computing kpt #: 256 total cpu time spent up to now is 132.4 secs Computing kpt #: 257 total cpu time spent up to now is 132.7 secs Computing kpt #: 258 total cpu time spent up to now is 133.0 secs Computing kpt #: 259 total cpu time spent up to now is 133.4 secs Computing kpt #: 260 total cpu time spent up to now is 133.7 secs Computing kpt #: 261 total cpu time spent up to now is 134.0 secs Computing kpt #: 262 total cpu time spent up to now is 134.4 secs Computing kpt #: 263 total cpu time spent up to now is 134.8 secs Computing kpt #: 264 total cpu time spent up to now is 135.2 secs Computing kpt #: 265 total cpu time spent up to now is 135.6 secs Computing kpt #: 266 total cpu time spent up to now is 136.9 secs Computing kpt #: 267 total cpu time spent up to now is 137.5 secs Computing kpt #: 268 total cpu time spent up to now is 138.0 secs Computing kpt #: 269 total cpu time spent up to now is 138.4 secs Computing kpt #: 270 total cpu time spent up to now is 138.7 secs Computing kpt #: 271 total cpu time spent up to now is 139.2 secs Computing kpt #: 272 total cpu time spent up to now is 139.5 secs Computing kpt #: 273 total cpu time spent up to now is 140.0 secs Computing kpt #: 274 total cpu time spent up to now is 141.1 secs Computing kpt #: 275 total cpu time spent up to now is 141.6 secs Computing kpt #: 276 total cpu time spent up to now is 142.2 secs Computing kpt #: 277 total cpu time spent up to now is 142.8 secs Computing kpt #: 278 total cpu time spent up to now is 143.3 secs Computing kpt #: 279 total cpu time spent up to now is 143.6 secs Computing kpt #: 280 total cpu time spent up to now is 143.9 secs Computing kpt #: 281 total cpu time spent up to now is 144.2 secs Computing kpt #: 282 total cpu time spent up to now is 144.6 secs Computing kpt #: 283 total cpu time spent up to now is 144.9 secs Computing kpt #: 284 total cpu time spent up to now is 145.2 secs Computing kpt #: 285 total cpu time spent up to now is 145.4 secs Computing kpt #: 286 total cpu time spent up to now is 145.7 secs Computing kpt #: 287 total cpu time spent up to now is 146.0 secs Computing kpt #: 288 total cpu time spent up to now is 146.3 secs Computing kpt #: 289 total cpu time spent up to now is 146.6 secs Computing kpt #: 290 total cpu time spent up to now is 147.1 secs Computing kpt #: 291 total cpu time spent up to now is 147.6 secs Computing kpt #: 292 total cpu time spent up to now is 148.1 secs Computing kpt #: 293 total cpu time spent up to now is 148.4 secs Computing kpt #: 294 total cpu time spent up to now is 148.8 secs Computing kpt #: 295 total cpu time spent up to now is 149.2 secs Computing kpt #: 296 total cpu time spent up to now is 149.8 secs Computing kpt #: 297 total cpu time spent up to now is 150.4 secs Computing kpt #: 298 total cpu time spent up to now is 151.2 secs Computing kpt #: 299 total cpu time spent up to now is 152.2 secs Computing kpt #: 300 total cpu time spent up to now is 152.7 secs Computing kpt #: 301 total cpu time spent up to now is 153.0 secs Computing kpt #: 302 total cpu time spent up to now is 153.3 secs Computing kpt #: 303 total cpu time spent up to now is 153.5 secs Computing kpt #: 304 total cpu time spent up to now is 153.9 secs Computing kpt #: 305 total cpu time spent up to now is 154.1 secs Computing kpt #: 306 total cpu time spent up to now is 154.5 secs Computing kpt #: 307 total cpu time spent up to now is 154.8 secs Computing kpt #: 308 total cpu time spent up to now is 155.1 secs Computing kpt #: 309 total cpu time spent up to now is 155.5 secs Computing kpt #: 310 total cpu time spent up to now is 155.9 secs Computing kpt #: 311 total cpu time spent up to now is 156.2 secs Computing kpt #: 312 total cpu time spent up to now is 156.5 secs Computing kpt #: 313 total cpu time spent up to now is 156.9 secs Computing kpt #: 314 total cpu time spent up to now is 157.3 secs Computing kpt #: 315 total cpu time spent up to now is 157.8 secs Computing kpt #: 316 total cpu time spent up to now is 158.2 secs Computing kpt #: 317 total cpu time spent up to now is 158.6 secs Computing kpt #: 318 total cpu time spent up to now is 159.0 secs Computing kpt #: 319 total cpu time spent up to now is 159.7 secs Computing kpt #: 320 total cpu time spent up to now is 160.1 secs Computing kpt #: 321 total cpu time spent up to now is 160.5 secs Computing kpt #: 322 total cpu time spent up to now is 161.1 secs Computing kpt #: 323 total cpu time spent up to now is 161.6 secs Computing kpt #: 324 total cpu time spent up to now is 162.1 secs Computing kpt #: 325 total cpu time spent up to now is 162.6 secs Computing kpt #: 326 total cpu time spent up to now is 163.4 secs Computing kpt #: 327 total cpu time spent up to now is 163.8 secs Computing kpt #: 328 total cpu time spent up to now is 164.3 secs Computing kpt #: 329 total cpu time spent up to now is 165.0 secs Computing kpt #: 330 total cpu time spent up to now is 165.4 secs Computing kpt #: 331 total cpu time spent up to now is 165.8 secs Computing kpt #: 332 total cpu time spent up to now is 166.3 secs Computing kpt #: 333 total cpu time spent up to now is 166.7 secs Computing kpt #: 334 total cpu time spent up to now is 167.1 secs Computing kpt #: 335 total cpu time spent up to now is 167.6 secs Computing kpt #: 336 total cpu time spent up to now is 168.1 secs Computing kpt #: 337 total cpu time spent up to now is 168.5 secs Computing kpt #: 338 total cpu time spent up to now is 169.0 secs Computing kpt #: 339 total cpu time spent up to now is 169.6 secs ethr = 5.56E-11, avg # of iterations = 21.0 total cpu time spent up to now is 169.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1807 PWs) bands (ev): -8.8715 -8.8715 -8.8715 -8.8715 -8.0663 -8.0663 -7.9997 -7.9997 -7.9997 -7.9997 -5.5719 -5.5719 5.3219 5.3219 5.6376 5.6376 5.9786 5.9786 5.9786 5.9786 9.4170 9.4170 9.8787 9.8787 9.8787 9.8787 k = 0.0098-0.0057 0.0080 ( 1807 PWs) bands (ev): -8.8717 -8.8717 -8.8714 -8.8714 -8.0663 -8.0663 -7.9999 -7.9999 -7.9995 -7.9995 -5.5707 -5.5707 5.2851 5.2851 5.6523 5.6523 5.9746 5.9746 5.9976 5.9976 9.4190 9.4190 9.8766 9.8766 9.8834 9.8834 k = 0.0196-0.0113 0.0160 ( 1807 PWs) bands (ev): -8.8719 -8.8719 -8.8712 -8.8712 -8.0664 -8.0664 -8.0001 -8.0001 -7.9993 -7.9993 -5.5672 -5.5672 5.1973 5.1973 5.6742 5.6742 5.9630 5.9630 6.0540 6.0540 9.4247 9.4247 9.8708 9.8708 9.8973 9.8973 k = 0.0294-0.0170 0.0240 ( 1807 PWs) bands (ev): -8.8722 -8.8722 -8.8710 -8.8710 -8.0665 -8.0665 -8.0004 -8.0004 -7.9991 -7.9991 -5.5612 -5.5612 5.0866 5.0866 5.6818 5.6818 5.9438 5.9438 6.1415 6.1415 9.4317 9.4317 9.8636 9.8636 9.9203 9.9203 k = 0.0392-0.0226 0.0320 ( 1807 PWs) bands (ev): -8.8725 -8.8725 -8.8708 -8.8708 -8.0667 -8.0667 -8.0007 -8.0007 -7.9989 -7.9989 -5.5529 -5.5529 4.9654 4.9654 5.6741 5.6741 5.9175 5.9175 6.2488 6.2488 9.4368 9.4368 9.8592 9.8592 9.9521 9.9521 k = 0.0490-0.0283 0.0400 ( 1808 PWs) bands (ev): -8.8728 -8.8728 -8.8705 -8.8705 -8.0669 -8.0669 -8.0010 -8.0010 -7.9988 -7.9988 -5.5423 -5.5423 4.8389 4.8389 5.6548 5.6548 5.8845 5.8845 6.3672 6.3672 9.4350 9.4350 9.8625 9.8625 9.9924 9.9924 k = 0.0588-0.0340 0.0480 ( 1800 PWs) bands (ev): -8.8733 -8.8733 -8.8702 -8.8702 -8.0671 -8.0671 -8.0012 -8.0012 -7.9987 -7.9987 -5.5293 -5.5293 4.7095 4.7095 5.6269 5.6269 5.8454 5.8454 6.4915 6.4915 9.4218 9.4218 9.8787 9.8787 10.0409 10.0409 k = 0.0686-0.0396 0.0560 ( 1808 PWs) bands (ev): -8.8738 -8.8738 -8.8698 -8.8698 -8.0674 -8.0674 -8.0015 -8.0015 -7.9985 -7.9985 -5.5140 -5.5140 4.5786 4.5786 5.5923 5.5923 5.8008 5.8008 6.6189 6.6189 9.3950 9.3950 9.9106 9.9106 10.0971 10.0971 k = 0.0784-0.0453 0.0640 ( 1804 PWs) bands (ev): -8.8743 -8.8743 -8.8694 -8.8694 -8.0678 -8.0678 -8.0018 -8.0018 -7.9984 -7.9984 -5.4964 -5.4964 4.4469 4.4469 5.5522 5.5522 5.7513 5.7513 6.7476 6.7476 9.3554 9.3554 9.9577 9.9577 10.1605 10.1605 k = 0.0882-0.0509 0.0720 ( 1788 PWs) bands (ev): -8.8749 -8.8749 -8.8690 -8.8690 -8.0683 -8.0683 -8.0020 -8.0020 -7.9983 -7.9983 -5.4766 -5.4766 4.3147 4.3147 5.5074 5.5074 5.6976 5.6976 6.8766 6.8766 9.3052 9.3052 10.0182 10.0182 10.2306 10.2306 k = 0.0980-0.0566 0.0800 ( 1788 PWs) bands (ev): -8.8756 -8.8756 -8.8685 -8.8685 -8.0688 -8.0688 -8.0022 -8.0022 -7.9982 -7.9982 -5.4546 -5.4546 4.1825 4.1825 5.4588 5.4588 5.6402 5.6402 7.0050 7.0050 9.2472 9.2472 10.0898 10.0898 10.3070 10.3070 k = 0.1078-0.0623 0.0881 ( 1780 PWs) bands (ev): -8.8764 -8.8764 -8.8680 -8.8680 -8.0694 -8.0694 -8.0023 -8.0023 -7.9981 -7.9981 -5.4303 -5.4303 4.0505 4.0505 5.4068 5.4068 5.5798 5.5798 7.1321 7.1321 9.1835 9.1835 10.1703 10.1703 10.3892 10.3892 k = 0.1176-0.0679 0.0961 ( 1788 PWs) bands (ev): -8.8772 -8.8772 -8.8675 -8.8675 -8.0700 -8.0700 -8.0024 -8.0024 -7.9980 -7.9980 -5.4039 -5.4039 3.9188 3.9188 5.3521 5.3521 5.5168 5.5168 7.2573 7.2573 9.1159 9.1159 10.2584 10.2584 10.4767 10.4767 k = 0.1275-0.0736 0.1041 ( 1796 PWs) bands (ev): -8.8781 -8.8781 -8.8669 -8.8669 -8.0708 -8.0708 -8.0024 -8.0024 -7.9979 -7.9979 -5.3755 -5.3755 3.7875 3.7875 5.2951 5.2951 5.4519 5.4519 7.3799 7.3799 9.0457 9.0457 10.3528 10.3528 10.5691 10.5691 k = 0.1373-0.0792 0.1121 ( 1796 PWs) bands (ev): -8.8790 -8.8790 -8.8663 -8.8663 -8.0716 -8.0716 -8.0024 -8.0024 -7.9978 -7.9978 -5.3449 -5.3449 3.6567 3.6567 5.2363 5.2363 5.3854 5.3854 7.4992 7.4992 8.9740 8.9740 10.4525 10.4525 10.6660 10.6660 k = 0.1471-0.0849 0.1201 ( 1796 PWs) bands (ev): -8.8799 -8.8799 -8.8656 -8.8656 -8.0725 -8.0725 -8.0022 -8.0022 -7.9977 -7.9977 -5.3124 -5.3124 3.5266 3.5266 5.1761 5.1761 5.3178 5.3178 7.6145 7.6145 8.9017 8.9017 10.5570 10.5570 10.7669 10.7669 k = 0.1569-0.0906 0.1281 ( 1792 PWs) bands (ev): -8.8810 -8.8810 -8.8649 -8.8649 -8.0735 -8.0735 -8.0020 -8.0020 -7.9975 -7.9975 -5.2779 -5.2779 3.3972 3.3972 5.1149 5.1149 5.2495 5.2495 7.7251 7.7251 8.8294 8.8294 10.6655 10.6655 10.8716 10.8716 k = 0.1667-0.0962 0.1361 ( 1792 PWs) bands (ev): -8.8820 -8.8820 -8.8642 -8.8642 -8.0746 -8.0746 -8.0017 -8.0017 -7.9974 -7.9974 -5.2415 -5.2415 3.2686 3.2686 5.0530 5.0530 5.1808 5.1808 7.8300 7.8300 8.7578 8.7578 10.7776 10.7776 10.9797 10.9797 k = 0.1765-0.1019 0.1441 ( 1792 PWs) bands (ev): -8.8831 -8.8831 -8.8635 -8.8635 -8.0757 -8.0757 -8.0013 -8.0013 -7.9973 -7.9973 -5.2033 -5.2033 3.1408 3.1408 4.9907 4.9907 5.1120 5.1120 7.9282 7.9282 8.6875 8.6875 10.8928 10.8928 11.0909 11.0909 k = 0.1863-0.1075 0.1521 ( 1792 PWs) bands (ev): -8.8843 -8.8843 -8.8627 -8.8627 -8.0769 -8.0769 -8.0008 -8.0008 -7.9971 -7.9971 -5.1633 -5.1633 3.0139 3.0139 4.9283 4.9283 5.0433 5.0433 8.0184 8.0184 8.6194 8.6194 11.0107 11.0107 11.2049 11.2049 k = 0.1961-0.1132 0.1601 ( 1792 PWs) bands (ev): -8.8855 -8.8855 -8.8620 -8.8620 -8.0782 -8.0782 -8.0003 -8.0003 -7.9970 -7.9970 -5.1216 -5.1216 2.8880 2.8880 4.8661 4.8661 4.9751 4.9751 8.0989 8.0989 8.5547 8.5547 11.1311 11.1311 11.3215 11.3215 k = 0.2059-0.1189 0.1681 ( 1792 PWs) bands (ev): -8.8867 -8.8867 -8.8612 -8.8612 -8.0795 -8.0795 -7.9997 -7.9997 -7.9968 -7.9968 -5.0784 -5.0784 2.7632 2.7632 4.8043 4.8043 4.9076 4.9076 8.1668 8.1668 8.4957 8.4957 11.2537 11.2537 11.4403 11.4403 k = 0.2157-0.1245 0.1761 ( 1796 PWs) bands (ev): -8.8879 -8.8879 -8.8604 -8.8604 -8.0808 -8.0808 -7.9990 -7.9990 -7.9966 -7.9966 -5.0336 -5.0336 2.6395 2.6395 4.7430 4.7430 4.8409 4.8409 8.2156 8.2156 8.4482 8.4482 11.3781 11.3781 11.5613 11.5613 k = 0.2255-0.1302 0.1841 ( 1796 PWs) bands (ev): -8.8891 -8.8891 -8.8596 -8.8596 -8.0821 -8.0821 -7.9983 -7.9983 -7.9963 -7.9963 -4.9874 -4.9874 2.5171 2.5171 4.6826 4.6826 4.7753 4.7753 8.2333 8.2333 8.4240 8.4240 11.5041 11.5041 11.6840 11.6840 k = 0.2353-0.1358 0.1921 ( 1788 PWs) bands (ev): -8.8904 -8.8904 -8.8588 -8.8588 -8.0835 -8.0835 -7.9977 -7.9977 -7.9959 -7.9959 -4.9398 -4.9398 2.3960 2.3960 4.6231 4.6231 4.7109 4.7109 8.2137 8.2137 8.4289 8.4289 11.6316 11.6316 11.8084 11.8084 k = 0.2451-0.1415 0.2001 ( 1760 PWs) bands (ev): -8.8916 -8.8916 -8.8579 -8.8579 -8.0848 -8.0848 -7.9972 -7.9972 -7.9952 -7.9952 -4.8910 -4.8910 2.2763 2.2763 4.5648 4.5648 4.6478 4.6478 8.1726 8.1726 8.4471 8.4471 11.7602 11.7602 11.9342 11.9342 k = 0.2549-0.1472 0.2081 ( 1748 PWs) bands (ev): -8.8929 -8.8929 -8.8571 -8.8571 -8.0862 -8.0862 -7.9969 -7.9969 -7.9944 -7.9944 -4.8411 -4.8411 2.1581 2.1581 4.5078 4.5078 4.5863 4.5863 8.1240 8.1240 8.4646 8.4646 11.8898 11.8898 12.0611 12.0611 k = 0.2647-0.1528 0.2161 ( 1764 PWs) bands (ev): -8.8942 -8.8942 -8.8563 -8.8563 -8.0876 -8.0876 -7.9967 -7.9967 -7.9935 -7.9935 -4.7903 -4.7903 2.0415 2.0415 4.4521 4.4521 4.5263 4.5263 8.0736 8.0736 8.4761 8.4761 12.0201 12.0201 12.1887 12.1887 k = 0.2745-0.1585 0.2241 ( 1764 PWs) bands (ev): -8.8955 -8.8955 -8.8556 -8.8556 -8.0890 -8.0890 -7.9965 -7.9965 -7.9925 -7.9925 -4.7385 -4.7385 1.9268 1.9268 4.3981 4.3981 4.4681 4.4681 8.0238 8.0238 8.4799 8.4799 12.1508 12.1508 12.3166 12.3166 k = 0.2843-0.1641 0.2321 ( 1764 PWs) bands (ev): -8.8967 -8.8967 -8.8548 -8.8548 -8.0903 -8.0903 -7.9963 -7.9963 -7.9915 -7.9915 -4.6861 -4.6861 1.8139 1.8139 4.3456 4.3456 4.4117 4.4117 7.9755 7.9755 8.4759 8.4759 12.2815 12.2815 12.4440 12.4440 k = 0.2941-0.1698 0.2401 ( 1764 PWs) bands (ev): -8.8980 -8.8980 -8.8540 -8.8540 -8.0916 -8.0916 -7.9961 -7.9961 -7.9904 -7.9904 -4.6331 -4.6331 1.7032 1.7032 4.2950 4.2950 4.3572 4.3572 7.9292 7.9292 8.4645 8.4645 12.4119 12.4119 12.5696 12.5696 k = 0.3039-0.1755 0.2482 ( 1752 PWs) bands (ev): -8.8992 -8.8992 -8.8533 -8.8533 -8.0929 -8.0929 -7.9959 -7.9959 -7.9892 -7.9892 -4.5798 -4.5798 1.5947 1.5947 4.2462 4.2462 4.3047 4.3047 7.8852 7.8852 8.4466 8.4466 12.5414 12.5414 12.6919 12.6919 k = 0.3137-0.1811 0.2562 ( 1752 PWs) bands (ev): -8.9004 -8.9004 -8.8525 -8.8525 -8.0941 -8.0941 -7.9958 -7.9958 -7.9881 -7.9881 -4.5263 -4.5263 1.4886 1.4886 4.1993 4.1993 4.2544 4.2544 7.8436 7.8436 8.4230 8.4230 12.6694 12.6694 12.8100 12.8100 k = 0.3235-0.1868 0.2642 ( 1752 PWs) bands (ev): -8.9016 -8.9016 -8.8518 -8.8518 -8.0953 -8.0953 -7.9956 -7.9956 -7.9870 -7.9870 -4.4727 -4.4727 1.3851 1.3851 4.1545 4.1545 4.2062 4.2062 7.8045 7.8045 8.3947 8.3947 12.7956 12.7956 12.9266 12.9266 k = 0.3333-0.1925 0.2722 ( 1752 PWs) bands (ev): -8.9027 -8.9027 -8.8512 -8.8512 -8.0964 -8.0964 -7.9955 -7.9955 -7.9859 -7.9859 -4.4195 -4.4195 1.2846 1.2846 4.1118 4.1118 4.1602 4.1602 7.7680 7.7680 8.3626 8.3626 12.9200 12.9200 13.0450 13.0450 k = 0.3431-0.1981 0.2802 ( 1752 PWs) bands (ev): -8.9038 -8.9038 -8.8505 -8.8505 -8.0975 -8.0975 -7.9954 -7.9954 -7.9848 -7.9848 -4.3667 -4.3667 1.1871 1.1871 4.0712 4.0712 4.1165 4.1165 7.7342 7.7342 8.3278 8.3278 13.0432 13.0432 13.1668 13.1668 k = 0.3529-0.2038 0.2882 ( 1752 PWs) bands (ev): -8.9049 -8.9049 -8.8499 -8.8499 -8.0985 -8.0985 -7.9952 -7.9952 -7.9837 -7.9837 -4.3146 -4.3146 1.0931 1.0931 4.0329 4.0329 4.0751 4.0751 7.7031 7.7031 8.2909 8.2909 13.1659 13.1659 13.2912 13.2912 k = 0.3627-0.2094 0.2962 ( 1752 PWs) bands (ev): -8.9059 -8.9059 -8.8493 -8.8493 -8.0995 -8.0995 -7.9951 -7.9951 -7.9827 -7.9827 -4.2635 -4.2635 1.0027 1.0027 3.9968 3.9968 4.0361 4.0361 7.6746 7.6746 8.2529 8.2529 13.2886 13.2886 13.4171 13.4171 k = 0.3725-0.2151 0.3042 ( 1752 PWs) bands (ev): -8.9069 -8.9069 -8.8487 -8.8487 -8.1004 -8.1004 -7.9950 -7.9950 -7.9817 -7.9817 -4.2137 -4.2137 0.9162 0.9162 3.9631 3.9631 3.9996 3.9996 7.6488 7.6488 8.2144 8.2144 13.4113 13.4113 13.5431 13.5431 k = 0.3824-0.2208 0.3122 ( 1752 PWs) bands (ev): -8.9078 -8.9078 -8.8482 -8.8482 -8.1013 -8.1013 -7.9949 -7.9949 -7.9808 -7.9808 -4.1656 -4.1656 0.8340 0.8340 3.9318 3.9318 3.9655 3.9655 7.6256 7.6256 8.1761 8.1761 13.5337 13.5337 13.6681 13.6681 k = 0.3922-0.2264 0.3202 ( 1756 PWs) bands (ev): -8.9087 -8.9087 -8.8477 -8.8477 -8.1020 -8.1020 -7.9947 -7.9947 -7.9799 -7.9799 -4.1194 -4.1194 0.7565 0.7565 3.9029 3.9029 3.9340 3.9340 7.6050 7.6050 8.1385 8.1385 13.6552 13.6552 13.7909 13.7909 k = 0.4020-0.2321 0.3282 ( 1756 PWs) bands (ev): -8.9095 -8.9095 -8.8472 -8.8472 -8.1028 -8.1028 -7.9946 -7.9946 -7.9790 -7.9790 -4.0755 -4.0755 0.6840 0.6840 3.8765 3.8765 3.9050 3.9050 7.5868 7.5868 8.1022 8.1022 13.7750 13.7750 13.9103 13.9103 k = 0.4118-0.2377 0.3362 ( 1756 PWs) bands (ev): -8.9102 -8.9102 -8.8468 -8.8468 -8.1034 -8.1034 -7.9945 -7.9945 -7.9783 -7.9783 -4.0343 -4.0343 0.6168 0.6168 3.8525 3.8525 3.8786 3.8786 7.5711 7.5711 8.0677 8.0677 13.8920 13.8920 14.0251 14.0251 k = 0.4216-0.2434 0.3442 ( 1748 PWs) bands (ev): -8.9108 -8.9108 -8.8465 -8.8465 -8.1040 -8.1040 -7.9944 -7.9944 -7.9776 -7.9776 -3.9960 -3.9960 0.5553 0.5553 3.8311 3.8311 3.8548 3.8548 7.5578 7.5578 8.0354 8.0354 14.0050 14.0050 14.1339 14.1339 k = 0.4314-0.2491 0.3522 ( 1748 PWs) bands (ev): -8.9114 -8.9114 -8.8461 -8.8461 -8.1045 -8.1045 -7.9944 -7.9944 -7.9769 -7.9769 -3.9612 -3.9612 0.4999 0.4999 3.8123 3.8123 3.8337 3.8337 7.5466 7.5466 8.0056 8.0056 14.1127 14.1127 14.2351 14.2351 k = 0.4412-0.2547 0.3602 ( 1748 PWs) bands (ev): -8.9119 -8.9119 -8.8458 -8.8458 -8.1049 -8.1049 -7.9943 -7.9943 -7.9764 -7.9764 -3.9301 -3.9301 0.4510 0.4510 3.7959 3.7959 3.8153 3.8153 7.5374 7.5374 7.9789 7.9789 14.2136 14.2136 14.3270 14.3270 k = 0.4510-0.2604 0.3682 ( 1756 PWs) bands (ev): -8.9124 -8.9124 -8.8456 -8.8456 -8.1053 -8.1053 -7.9942 -7.9942 -7.9759 -7.9759 -3.9032 -3.9032 0.4090 0.4090 3.7822 3.7822 3.7996 3.7996 7.5301 7.5301 7.9555 7.9555 14.3057 14.3057 14.4076 14.4076 k = 0.4608-0.2660 0.3762 ( 1756 PWs) bands (ev): -8.9127 -8.9127 -8.8454 -8.8454 -8.1056 -8.1056 -7.9942 -7.9942 -7.9755 -7.9755 -3.8806 -3.8806 0.3741 0.3741 3.7710 3.7710 3.7866 3.7866 7.5245 7.5245 7.9359 7.9359 14.3872 14.3872 14.4751 14.4751 k = 0.4706-0.2717 0.3842 ( 1756 PWs) bands (ev): -8.9130 -8.9130 -8.8452 -8.8452 -8.1059 -8.1059 -7.9941 -7.9941 -7.9752 -7.9752 -3.8627 -3.8627 0.3466 0.3466 3.7623 3.7623 3.7765 3.7765 7.5203 7.5203 7.9202 7.9202 14.4559 14.4559 14.5277 14.5277 k = 0.4804-0.2774 0.3922 ( 1764 PWs) bands (ev): -8.9132 -8.9132 -8.8451 -8.8451 -8.1061 -8.1061 -7.9941 -7.9941 -7.9750 -7.9750 -3.8498 -3.8498 0.3268 0.3268 3.7562 3.7562 3.7692 3.7692 7.5175 7.5175 7.9088 7.9088 14.5095 14.5095 14.5639 14.5639 k = 0.4902-0.2830 0.4002 ( 1764 PWs) bands (ev): -8.9133 -8.9133 -8.8450 -8.8450 -8.1062 -8.1062 -7.9941 -7.9941 -7.9749 -7.9749 -3.8420 -3.8420 0.3148 0.3148 3.7525 3.7525 3.7648 3.7648 7.5159 7.5159 7.9019 7.9019 14.5451 14.5451 14.5836 14.5836 k = 0.5000-0.2887 0.4082 ( 1772 PWs) bands (ev): -8.9134 -8.9134 -8.8450 -8.8450 -8.1062 -8.1062 -7.9941 -7.9941 -7.9748 -7.9748 -3.8394 -3.8394 0.3108 0.3108 3.7513 3.7513 3.7633 3.7633 7.5153 7.5153 7.8995 7.8995 14.5582 14.5582 14.5892 14.5892 k = 0.5000-0.2887 0.4082 ( 1772 PWs) bands (ev): -8.9134 -8.9134 -8.8450 -8.8450 -8.1062 -8.1062 -7.9941 -7.9941 -7.9748 -7.9748 -3.8394 -3.8394 0.3108 0.3108 3.7513 3.7513 3.7633 3.7633 7.5153 7.5153 7.8995 7.8995 14.5582 14.5582 14.5892 14.5892 k = 0.5000-0.2776 0.4161 ( 1764 PWs) bands (ev): -8.9150 -8.9118 -8.8453 -8.8447 -8.1092 -8.1032 -7.9945 -7.9937 -7.9756 -7.9741 -3.8393 -3.8391 0.3099 0.3126 3.7453 3.7526 3.7562 3.7659 7.5168 7.5254 7.9014 7.9082 14.5010 14.5500 14.5756 14.6293 k = 0.5000-0.2665 0.4240 ( 1764 PWs) bands (ev): -8.9165 -8.9101 -8.8456 -8.8444 -8.1121 -8.1003 -7.9949 -7.9932 -7.9765 -7.9735 -3.8390 -3.8386 0.3097 0.3152 3.7349 3.7446 3.7492 3.7641 7.5296 7.5467 7.9136 7.9272 14.4309 14.4996 14.5335 14.6795 k = 0.5000-0.2554 0.4318 ( 1760 PWs) bands (ev): -8.9181 -8.9085 -8.8459 -8.8440 -8.1150 -8.0973 -7.9953 -7.9928 -7.9775 -7.9729 -3.8385 -3.8378 0.3103 0.3186 3.7203 3.7288 3.7413 3.7580 7.5537 7.5791 7.9362 7.9564 14.3530 14.4290 14.4603 14.6383 k = 0.5000-0.2443 0.4397 ( 1760 PWs) bands (ev): -8.9196 -8.9069 -8.8462 -8.8437 -8.1179 -8.0943 -7.9957 -7.9923 -7.9785 -7.9725 -3.8376 -3.8368 0.3118 0.3228 3.7018 3.7091 3.7290 3.7479 7.5890 7.6223 7.9688 7.9956 14.2676 14.3432 14.3607 14.5433 k = 0.5000-0.2332 0.4475 ( 1760 PWs) bands (ev): -8.9210 -8.9052 -8.8464 -8.8433 -8.1208 -8.0913 -7.9960 -7.9918 -7.9797 -7.9721 -3.8366 -3.8356 0.3139 0.3277 3.6797 3.6857 3.7126 3.7341 7.6351 7.6758 8.0110 8.0442 14.1739 14.2401 14.2442 14.4306 k = 0.5000-0.2221 0.4554 ( 1760 PWs) bands (ev): -8.9224 -8.9036 -8.8466 -8.8430 -8.1236 -8.0884 -7.9963 -7.9913 -7.9809 -7.9718 -3.8353 -3.8341 0.3168 0.3333 3.6544 3.6595 3.6926 3.7170 7.6915 7.7393 8.0624 8.1019 14.0674 14.1076 14.1322 14.3039 k = 0.5000-0.2110 0.4632 ( 1754 PWs) bands (ev): -8.9238 -8.9021 -8.8468 -8.8426 -8.1264 -8.0854 -7.9967 -7.9907 -7.9823 -7.9716 -3.8338 -3.8324 0.3203 0.3396 3.6258 3.6311 3.6692 3.6970 7.7580 7.8122 8.1226 8.1681 13.9308 13.9843 14.0063 14.1681 k = 0.5000-0.1999 0.4711 ( 1758 PWs) bands (ev): -8.9251 -8.9005 -8.8470 -8.8423 -8.1291 -8.0825 -7.9970 -7.9902 -7.9837 -7.9714 -3.8321 -3.8306 0.3245 0.3464 3.5943 3.6014 3.6432 3.6747 7.8340 7.8940 8.1907 8.2422 13.7690 13.8654 13.8687 14.0281 k = 0.5000-0.1887 0.4789 ( 1758 PWs) bands (ev): -8.9264 -8.8990 -8.8472 -8.8420 -8.1318 -8.0796 -7.9973 -7.9896 -7.9852 -7.9714 -3.8303 -3.8286 0.3292 0.3538 3.5606 3.5707 3.6149 3.6505 7.9189 7.9842 8.2664 8.3236 13.5957 13.7097 13.7503 13.8871 k = 0.5000-0.1776 0.4868 ( 1762 PWs) bands (ev): -8.9275 -8.8975 -8.8473 -8.8417 -8.1344 -8.0767 -7.9976 -7.9890 -7.9867 -7.9714 -3.8283 -3.8264 0.3343 0.3616 3.5254 3.5393 3.5849 3.6248 8.0123 8.0823 8.3488 8.4117 13.4148 13.5414 13.6276 13.7459 k = 0.5000-0.1665 0.4946 ( 1762 PWs) bands (ev): -8.9287 -8.8961 -8.8474 -8.8413 -8.1369 -8.0738 -7.9980 -7.9884 -7.9883 -7.9714 -3.8263 -3.8242 0.3399 0.3698 3.4893 3.5076 3.5538 3.5984 8.1136 8.1879 8.4373 8.5058 13.2286 13.3636 13.5008 13.6040 k = 0.5000-0.1554 0.5025 ( 1770 PWs) bands (ev): -8.9297 -8.8948 -8.8474 -8.8410 -8.1393 -8.0709 -7.9984 -7.9899 -7.9878 -7.9715 -3.8241 -3.8219 0.3458 0.3782 3.4528 3.4759 3.5220 3.5714 8.2224 8.3003 8.5311 8.6052 13.0385 13.1792 13.3706 13.4609 k = 0.5000-0.1443 0.5103 ( 1762 PWs) bands (ev): -8.9307 -8.8935 -8.8475 -8.8407 -8.1416 -8.0681 -7.9988 -7.9915 -7.9872 -7.9717 -3.8219 -3.8196 0.3519 0.3868 3.4166 3.4448 3.4900 3.5446 8.3382 8.4192 8.6294 8.7092 12.8457 12.9904 13.2377 13.3167 k = 0.5000-0.1332 0.5182 ( 1766 PWs) bands (ev): -8.9317 -8.8923 -8.8475 -8.8405 -8.1438 -8.0652 -7.9994 -7.9930 -7.9865 -7.9719 -3.8197 -3.8173 0.3581 0.3954 3.3810 3.4145 3.4584 3.5181 8.4605 8.5440 8.7314 8.8169 12.6512 12.7989 13.1032 13.1716 k = 0.5000-0.1221 0.5260 ( 1766 PWs) bands (ev): -8.9325 -8.8912 -8.8475 -8.8402 -8.1459 -8.0625 -8.0002 -7.9944 -7.9859 -7.9722 -3.8176 -3.8150 0.3644 0.4039 3.3464 3.3854 3.4276 3.4925 8.5888 8.6744 8.8362 8.9275 12.4556 12.6057 12.9680 13.0264 k = 0.5000-0.1110 0.5339 ( 1770 PWs) bands (ev): -8.9333 -8.8902 -8.8475 -8.8400 -8.1478 -8.0597 -8.0012 -7.9955 -7.9852 -7.9725 -3.8154 -3.8128 0.3706 0.4123 3.3134 3.3579 3.3980 3.4680 8.7227 8.8099 8.9428 9.0401 12.2598 12.4120 12.8333 12.8821 k = 0.5000-0.0999 0.5417 ( 1766 PWs) bands (ev): -8.9340 -8.8893 -8.8474 -8.8398 -8.1496 -8.0571 -8.0026 -7.9963 -7.9846 -7.9729 -3.8134 -3.8107 0.3766 0.4204 3.2823 3.3322 3.3700 3.4449 8.8616 8.9500 9.0501 9.1534 12.0643 12.2186 12.7005 12.7396 k = 0.5000-0.0888 0.5496 ( 1766 PWs) bands (ev): -8.9347 -8.8884 -8.8474 -8.8396 -8.1513 -8.0544 -8.0042 -7.9969 -7.9839 -7.9733 -3.8115 -3.8087 0.3823 0.4280 3.2534 3.3086 3.3439 3.4236 9.0050 9.0941 9.1569 9.2663 11.8695 12.0262 12.5709 12.6005 k = 0.5000-0.0777 0.5574 ( 1764 PWs) bands (ev): -8.9352 -8.8877 -8.8473 -8.8394 -8.1527 -8.0519 -8.0059 -7.9973 -7.9832 -7.9737 -3.8097 -3.8069 0.3876 0.4351 3.2272 3.2872 3.3201 3.4043 9.1515 9.2418 9.2624 9.3770 11.6761 11.8357 12.4465 12.4665 k = 0.5000-0.0666 0.5653 ( 1768 PWs) bands (ev): -8.9357 -8.8870 -8.8473 -8.8392 -8.1540 -8.0495 -8.0077 -7.9975 -7.9826 -7.9742 -3.8082 -3.8053 0.3924 0.4415 3.2038 3.2683 3.2989 3.3871 9.2975 9.3680 9.3921 9.4837 11.4846 11.6480 12.3292 12.3396 k = 0.5000-0.0555 0.5731 ( 1764 PWs) bands (ev): -8.9361 -8.8865 -8.8472 -8.8391 -8.1551 -8.0473 -8.0095 -7.9977 -7.9820 -7.9746 -3.8068 -3.8039 0.3967 0.4471 3.1836 3.2521 3.2805 3.3723 9.4251 9.4883 9.5432 9.5844 11.2955 11.4643 12.2217 12.2223 k = 0.5000-0.0444 0.5810 ( 1762 PWs) bands (ev): -8.9365 -8.8860 -8.8472 -8.8390 -8.1560 -8.0452 -8.0111 -7.9979 -7.9814 -7.9751 -3.8056 -3.8027 0.4003 0.4519 3.1667 3.2386 3.2652 3.3599 9.5183 9.6357 9.6702 9.6991 11.1100 11.2865 12.1180 12.1267 k = 0.5000-0.0333 0.5888 ( 1758 PWs) bands (ev): -8.9367 -8.8857 -8.8471 -8.8389 -8.1567 -8.0435 -8.0126 -7.9980 -7.9808 -7.9755 -3.8047 -3.8017 0.4032 0.4557 3.1534 3.2280 3.2531 3.3502 9.5904 9.7485 9.7919 9.8453 10.9296 11.1184 12.0302 12.0475 k = 0.5000-0.0222 0.5967 ( 1766 PWs) bands (ev): -8.9369 -8.8854 -8.8471 -8.8388 -8.1572 -8.0421 -8.0138 -7.9981 -7.9803 -7.9759 -3.8040 -3.8010 0.4053 0.4584 3.1437 3.2204 3.2443 3.3432 9.6442 9.8077 9.9467 9.9814 10.7585 10.9675 11.9632 11.9876 k = 0.5000-0.0111 0.6045 ( 1768 PWs) bands (ev): -8.9371 -8.8853 -8.8470 -8.8388 -8.1576 -8.0412 -8.0146 -7.9981 -7.9800 -7.9762 -3.8036 -3.8006 0.4066 0.4601 3.1379 3.2158 3.2390 3.3390 9.6778 9.8452 10.0853 10.0887 10.6104 10.8514 11.9210 11.9502 k = 0.5000-0.0000 0.6124 ( 1768 PWs) bands (ev): -8.9371 -8.8852 -8.8470 -8.8388 -8.1577 -8.0409 -8.0148 -7.9981 -7.9799 -7.9763 -3.8035 -3.8005 0.4070 0.4607 3.1360 3.2143 3.2373 3.3376 9.6892 9.8581 10.1327 10.1541 10.5385 10.8045 11.9066 11.9374 k = 0.5000-0.0000 0.6124 ( 1768 PWs) bands (ev): -8.9371 -8.8852 -8.8470 -8.8388 -8.1577 -8.0409 -8.0148 -7.9981 -7.9799 -7.9763 -3.8035 -3.8005 0.4070 0.4607 3.1360 3.2143 3.2373 3.3376 9.6892 9.8581 10.1327 10.1541 10.5385 10.8045 11.9066 11.9374 k = 0.4931 0.0120 0.6124 ( 1768 PWs) bands (ev): -8.9370 -8.8853 -8.8471 -8.8388 -8.1576 -8.0411 -8.0147 -7.9982 -7.9799 -7.9763 -3.8041 -3.8011 0.4072 0.4608 3.1318 3.1905 3.2647 3.3454 9.6763 9.8396 10.1081 10.1297 10.5801 10.8299 11.9169 11.9498 k = 0.4861 0.0241 0.6124 ( 1767 PWs) bands (ev): -8.9369 -8.8853 -8.8471 -8.8388 -8.1573 -8.0416 -8.0143 -7.9982 -7.9801 -7.9761 -3.8059 -3.8028 0.4078 0.4612 3.1197 3.1594 3.3064 3.3683 9.6311 9.7700 10.0585 10.0956 10.6758 10.8988 11.9467 11.9830 k = 0.4792 0.0361 0.6124 ( 1767 PWs) bands (ev): -8.9367 -8.8855 -8.8473 -8.8388 -8.1569 -8.0424 -8.0138 -7.9982 -7.9803 -7.9759 -3.8086 -3.8055 0.4085 0.4616 3.1022 3.1294 3.3540 3.4035 9.5482 9.6491 10.0233 10.0723 10.7940 10.9959 11.9933 12.0321 k = 0.4722 0.0481 0.6124 ( 1767 PWs) bands (ev): -8.9365 -8.8857 -8.8475 -8.8388 -8.1564 -8.0434 -8.0130 -7.9982 -7.9806 -7.9756 -3.8120 -3.8089 0.4093 0.4620 3.0817 3.1007 3.4065 3.4480 9.4333 9.5004 10.0028 10.0608 10.9227 11.1100 12.0537 12.0936 k = 0.4653 0.0601 0.6124 ( 1767 PWs) bands (ev): -8.9361 -8.8859 -8.8477 -8.8387 -8.1557 -8.0447 -8.0122 -7.9983 -7.9809 -7.9753 -3.8161 -3.8129 0.4099 0.4621 3.0603 3.0738 3.4632 3.4993 9.2980 9.3406 9.9909 10.0548 11.0575 11.2348 12.1252 12.1649 k = 0.4583 0.0722 0.6124 ( 1767 PWs) bands (ev): -8.9358 -8.8862 -8.8479 -8.8387 -8.1549 -8.0461 -8.0112 -7.9984 -7.9813 -7.9749 -3.8205 -3.8173 0.4104 0.4621 3.0389 3.0486 3.5234 3.5558 9.1525 9.1782 9.9837 10.0505 11.1964 11.3668 12.2049 12.2435 k = 0.4514 0.0842 0.6124 ( 1763 PWs) bands (ev): -8.9353 -8.8865 -8.8482 -8.8387 -8.1540 -8.0477 -8.0103 -7.9985 -7.9816 -7.9746 -3.8252 -3.8220 0.4107 0.4619 3.0181 3.0253 3.5863 3.6158 9.0036 9.0175 9.9785 10.0462 11.3386 11.5041 12.2907 12.3277 k = 0.4444 0.0962 0.6124 ( 1769 PWs) bands (ev): -8.9349 -8.8869 -8.8485 -8.8386 -8.1531 -8.0493 -8.0093 -7.9986 -7.9819 -7.9743 -3.8300 -3.8267 0.4109 0.4615 2.9985 3.0038 3.6509 3.6781 8.8559 8.8617 9.9742 10.0417 11.4833 11.6454 12.3803 12.4155 k = 0.4375 0.1083 0.6124 ( 1769 PWs) bands (ev): -8.9344 -8.8873 -8.8488 -8.8386 -8.1521 -8.0509 -8.0083 -7.9987 -7.9821 -7.9740 -3.8348 -3.8315 0.4108 0.4609 2.9802 2.9844 3.7162 3.7413 8.7118 8.7137 9.9703 10.0367 11.6299 11.7898 12.4716 12.5052 k = 0.4306 0.1203 0.6124 ( 1773 PWs) bands (ev): -8.9339 -8.8877 -8.8491 -8.8385 -8.1511 -8.0525 -8.0073 -7.9989 -7.9824 -7.9737 -3.8394 -3.8361 0.4106 0.4601 2.9634 2.9669 3.7808 3.8039 8.5725 8.5769 9.9664 10.0316 11.7780 11.9367 12.5624 12.5951 k = 0.4236 0.1323 0.6124 ( 1769 PWs) bands (ev): -8.9334 -8.8881 -8.8494 -8.8384 -8.1501 -8.0540 -8.0064 -7.9991 -7.9826 -7.9734 -3.8438 -3.8404 0.4102 0.4593 2.9482 2.9516 3.8435 3.8646 8.4433 8.4500 9.9628 10.0265 11.9270 12.0854 12.6506 12.6834 k = 0.4167 0.1443 0.6124 ( 1769 PWs) bands (ev): -8.9330 -8.8885 -8.8496 -8.8384 -8.1491 -8.0554 -8.0055 -7.9993 -7.9828 -7.9732 -3.8477 -3.8443 0.4098 0.4585 2.9349 2.9383 3.9027 3.9216 8.3266 8.3345 9.9593 10.0217 12.0760 12.2351 12.7337 12.7684 k = 0.4097 0.1564 0.6124 ( 1763 PWs) bands (ev): -8.9325 -8.8889 -8.8498 -8.8383 -8.1482 -8.0567 -8.0047 -7.9995 -7.9830 -7.9730 -3.8512 -3.8477 0.4094 0.4577 2.9235 2.9270 3.9569 3.9734 8.2242 8.2323 9.9561 10.0173 12.2241 12.3850 12.8095 12.8482 k = 0.4028 0.1684 0.6124 ( 1771 PWs) bands (ev): -8.9322 -8.8893 -8.8500 -8.8383 -8.1474 -8.0578 -8.0040 -7.9997 -7.9831 -7.9728 -3.8542 -3.8507 0.4090 0.4569 2.9141 2.9177 4.0045 4.0184 8.1377 8.1453 9.9534 10.0135 12.3692 12.5336 12.8755 12.9209 k = 0.3958 0.1804 0.6124 ( 1769 PWs) bands (ev): -8.9318 -8.8896 -8.8502 -8.8382 -8.1468 -8.0587 -8.0033 -8.0000 -7.9832 -7.9727 -3.8565 -3.8530 0.4086 0.4563 2.9067 2.9105 4.0439 4.0549 8.0687 8.0751 9.9511 10.0104 12.5079 12.6782 12.9295 12.9851 k = 0.3889 0.1925 0.6124 ( 1766 PWs) bands (ev): -8.9316 -8.8898 -8.8503 -8.8382 -8.1463 -8.0594 -8.0028 -8.0003 -7.9833 -7.9726 -3.8582 -3.8548 0.4083 0.4558 2.9014 2.9053 4.0737 4.0817 8.0186 8.0235 9.9495 10.0081 12.6327 12.8126 12.9706 13.0399 k = 0.3819 0.2045 0.6124 ( 1762 PWs) bands (ev): -8.9315 -8.8899 -8.8504 -8.8382 -8.1460 -8.0598 -8.0023 -8.0005 -7.9834 -7.9725 -3.8593 -3.8558 0.4081 0.4555 2.8982 2.9022 4.0926 4.0977 7.9885 7.9916 9.9484 10.0067 12.7272 12.9173 13.0055 13.0806 k = 0.3750 0.2165 0.6124 ( 1752 PWs) bands (ev): -8.9314 -8.8900 -8.8504 -8.8382 -8.1459 -8.0599 -8.0022 -8.0006 -7.9834 -7.9725 -3.8596 -3.8561 0.4081 0.4554 2.8972 2.9012 4.0992 4.1029 7.9786 7.9807 9.9481 10.0062 12.7644 12.9526 13.0365 13.0918 k = 0.3750 0.2165 0.6124 ( 1752 PWs) bands (ev): -8.9314 -8.8900 -8.8504 -8.8382 -8.1459 -8.0599 -8.0022 -8.0006 -7.9834 -7.9725 -3.8596 -3.8561 0.4081 0.4554 2.8972 2.9012 4.0992 4.1029 7.9786 7.9807 9.9481 10.0062 12.7644 12.9526 13.0365 13.0918 k = 0.3681 0.2125 0.6010 ( 1772 PWs) bands (ev): -8.9314 -8.8894 -8.8507 -8.8380 -8.1465 -8.0582 -8.0042 -8.0010 -7.9827 -7.9728 -3.8693 -3.8656 0.4212 0.4702 2.8678 2.8705 4.1359 4.1400 8.0067 8.0110 10.1025 10.1726 12.6755 12.9002 12.9277 12.9796 k = 0.3611 0.2085 0.5897 ( 1772 PWs) bands (ev): -8.9314 -8.8888 -8.8510 -8.8379 -8.1470 -8.0565 -8.0063 -8.0014 -7.9821 -7.9731 -3.8810 -3.8769 0.4358 0.4861 2.8449 2.8463 4.1742 4.1786 8.0351 8.0415 10.2452 10.3289 12.5883 12.7995 12.8677 12.8769 k = 0.3542 0.2045 0.5784 ( 1766 PWs) bands (ev): -8.9311 -8.8883 -8.8514 -8.8379 -8.1472 -8.0550 -8.0084 -8.0017 -7.9815 -7.9734 -3.8947 -3.8904 0.4520 0.5034 2.8284 2.8286 4.2139 4.2186 8.0635 8.0719 10.3730 10.4713 12.5004 12.6863 12.7549 12.8349 k = 0.3472 0.2005 0.5670 ( 1766 PWs) bands (ev): -8.9308 -8.8879 -8.8517 -8.8380 -8.1471 -8.0535 -8.0104 -8.0021 -7.9810 -7.9737 -3.9106 -3.9060 0.4703 0.5224 2.8177 2.8185 4.2549 4.2600 8.0916 8.1021 10.4828 10.5957 12.4093 12.5738 12.6407 12.7633 k = 0.3403 0.1965 0.5557 ( 1766 PWs) bands (ev): -8.9304 -8.8875 -8.8521 -8.8381 -8.1469 -8.0521 -8.0124 -8.0025 -7.9805 -7.9740 -3.9289 -3.9239 0.4907 0.5433 2.8135 2.8152 4.2973 4.3027 8.1192 8.1317 10.5725 10.6986 12.3134 12.4628 12.5256 12.6587 k = 0.3333 0.1925 0.5443 ( 1766 PWs) bands (ev): -8.9298 -8.8871 -8.8524 -8.8383 -8.1465 -8.0508 -8.0145 -8.0029 -7.9800 -7.9743 -3.9495 -3.9442 0.5137 0.5665 2.8159 2.8183 4.3408 4.3466 8.1460 8.1605 10.6416 10.7783 12.2127 12.3535 12.4105 12.5383 k = 0.3264 0.1884 0.5330 ( 1766 PWs) bands (ev): -8.9291 -8.8868 -8.8528 -8.8386 -8.1458 -8.0496 -8.0164 -8.0033 -7.9797 -7.9746 -3.9726 -3.9669 0.5396 0.5922 2.8249 2.8279 4.3855 4.3916 8.1715 8.1881 10.6909 10.8346 12.1077 12.2461 12.2966 12.4123 k = 0.3194 0.1844 0.5217 ( 1782 PWs) bands (ev): -8.9284 -8.8866 -8.8532 -8.8391 -8.1450 -8.0486 -8.0184 -8.0036 -7.9793 -7.9750 -3.9981 -3.9921 0.5685 0.6206 2.8403 2.8437 4.4312 4.4376 8.1955 8.2141 10.7227 10.8699 11.9996 12.1406 12.1849 12.2847 k = 0.3125 0.1804 0.5103 ( 1780 PWs) bands (ev): -8.9275 -8.8863 -8.8535 -8.8395 -8.1440 -8.0476 -8.0202 -8.0040 -7.9791 -7.9753 -4.0261 -4.0197 0.6008 0.6522 2.8619 2.8655 4.4777 4.4845 8.2175 8.2381 10.7404 10.8879 11.8892 12.0373 12.0759 12.1574 k = 0.3056 0.1764 0.4990 ( 1780 PWs) bands (ev): -8.9265 -8.8861 -8.8539 -8.8401 -8.1428 -8.0467 -8.0220 -8.0044 -7.9789 -7.9756 -4.0565 -4.0498 0.6367 0.6871 2.8895 2.8932 4.5251 4.5322 8.2372 8.2597 10.7474 10.8928 11.7774 11.9360 11.9699 12.0313 k = 0.2986 0.1724 0.4876 ( 1778 PWs) bands (ev): -8.9254 -8.8859 -8.8543 -8.8408 -8.1414 -8.0459 -8.0236 -8.0047 -7.9788 -7.9760 -4.0893 -4.0822 0.6764 0.7256 2.9228 2.9264 4.5731 4.5805 8.2540 8.2785 10.7469 10.8886 11.6651 11.8370 11.8671 11.9070 k = 0.2917 0.1684 0.4763 ( 1784 PWs) bands (ev): -8.9242 -8.8857 -8.8547 -8.8415 -8.1398 -8.0453 -8.0251 -8.0051 -7.9788 -7.9763 -4.1243 -4.1169 0.7202 0.7679 2.9616 2.9650 4.6217 4.6295 8.2675 8.2939 10.7418 10.8790 11.5530 11.7403 11.7673 11.7846 k = 0.2847 0.1644 0.4649 ( 1782 PWs) bands (ev): -8.9230 -8.8855 -8.8551 -8.8423 -8.1381 -8.0448 -8.0264 -8.0054 -7.9788 -7.9766 -4.1615 -4.1537 0.7681 0.8142 3.0057 3.0087 4.6708 4.6789 8.2774 8.3057 10.7346 10.8668 11.4417 11.6458 11.6647 11.6705 k = 0.2778 0.1604 0.4536 ( 1778 PWs) bands (ev): -8.9216 -8.8854 -8.8554 -8.8432 -8.1363 -8.0446 -8.0275 -8.0057 -7.9789 -7.9770 -4.2007 -4.1926 0.8202 0.8646 3.0547 3.0573 4.7201 4.7286 8.2833 8.3133 10.7272 10.8543 11.3318 11.5467 11.5542 11.5766 k = 0.2708 0.1564 0.4423 ( 1778 PWs) bands (ev): -8.9202 -8.8852 -8.8558 -8.8442 -8.1343 -8.0446 -8.0284 -8.0061 -7.9791 -7.9774 -4.2417 -4.2334 0.8768 0.9192 3.1084 3.1105 4.7697 4.7785 8.2848 8.3165 10.7211 10.8431 11.2237 11.4321 11.4645 11.4855 k = 0.2639 0.1524 0.4309 ( 1778 PWs) bands (ev): -8.9186 -8.8850 -8.8562 -8.8451 -8.1322 -8.0449 -8.0289 -8.0064 -7.9794 -7.9777 -4.2844 -4.2759 0.9377 0.9781 3.1666 3.1680 4.8194 4.8285 8.2817 8.3149 10.7174 10.8341 11.1181 11.3200 11.3774 11.3971 k = 0.2569 0.1483 0.4196 ( 1780 PWs) bands (ev): -8.9171 -8.8848 -8.8566 -8.8462 -8.1300 -8.0454 -8.0292 -8.0066 -7.9798 -7.9781 -4.3286 -4.3200 1.0030 1.0413 3.2289 3.2296 4.8690 4.8784 8.2739 8.3083 10.7166 10.8276 11.0160 11.2109 11.2930 11.3115 k = 0.2500 0.1443 0.4082 ( 1780 PWs) bands (ev): -8.9154 -8.8846 -8.8570 -8.8473 -8.1277 -8.0462 -8.0291 -8.0069 -7.9803 -7.9785 -4.3741 -4.3654 1.0728 1.1090 3.2952 3.2952 4.9184 4.9281 8.2612 8.2968 10.7191 10.8202 10.9213 11.1048 11.2113 11.2285 k = 0.2431 0.1403 0.3969 ( 1780 PWs) bands (ev): -8.9137 -8.8844 -8.8574 -8.8484 -8.1253 -8.0471 -8.0289 -8.0071 -7.9808 -7.9789 -4.4208 -4.4119 1.1470 1.1809 3.3643 3.3652 4.9675 4.9775 8.2438 8.2801 10.7247 10.7850 10.8612 11.0020 11.1328 11.1484 k = 0.2361 0.1363 0.3856 ( 1776 PWs) bands (ev): -8.9119 -8.8842 -8.8578 -8.8496 -8.1228 -8.0481 -8.0285 -8.0074 -7.9814 -7.9793 -4.4683 -4.4595 1.2255 1.2572 3.4369 3.4386 5.0161 5.0265 8.2217 8.2586 10.7031 10.7323 10.8544 10.9028 11.0578 11.0713 k = 0.2292 0.1323 0.3742 ( 1780 PWs) bands (ev): -8.9101 -8.8840 -8.8582 -8.8507 -8.1202 -8.0493 -8.0279 -8.0076 -7.9820 -7.9798 -4.5166 -4.5078 1.3083 1.3378 3.5126 3.5153 5.0642 5.0749 8.1951 8.2322 10.6132 10.7383 10.8093 10.8608 10.9879 10.9985 k = 0.2222 0.1283 0.3629 ( 1772 PWs) bands (ev): -8.9082 -8.8838 -8.8586 -8.8519 -8.1176 -8.0505 -8.0273 -8.0077 -7.9827 -7.9802 -4.5654 -4.5567 1.3953 1.4226 3.5912 3.5949 5.1116 5.1225 8.1642 8.2014 10.5245 10.7033 10.7567 10.8642 10.9268 10.9366 k = 0.2153 0.1243 0.3515 ( 1776 PWs) bands (ev): -8.9064 -8.8835 -8.8591 -8.8531 -8.1150 -8.0517 -8.0265 -8.0079 -7.9835 -7.9807 -4.6145 -4.6060 1.4864 1.5115 3.6726 3.6772 5.1582 5.1694 8.1294 8.1662 10.4384 10.6182 10.7437 10.8313 10.8841 10.9169 k = 0.2083 0.1203 0.3402 ( 1777 PWs) bands (ev): -8.9044 -8.8832 -8.8595 -8.8543 -8.1123 -8.0529 -8.0257 -8.0080 -7.9843 -7.9812 -4.6637 -4.6554 1.5815 1.6044 3.7564 3.7620 5.2038 5.2153 8.0910 8.1272 10.3554 10.5329 10.7095 10.7704 10.8702 10.9297 k = 0.2014 0.1163 0.3289 ( 1769 PWs) bands (ev): -8.9025 -8.8830 -8.8599 -8.8555 -8.1096 -8.0541 -8.0248 -8.0081 -7.9851 -7.9817 -4.7129 -4.7049 1.6806 1.7013 3.8425 3.8490 5.2484 5.2601 8.0493 8.0845 10.2758 10.4505 10.6581 10.7064 10.8768 10.9489 k = 0.1944 0.1123 0.3175 ( 1769 PWs) bands (ev): -8.9006 -8.8826 -8.8603 -8.8567 -8.1069 -8.0552 -8.0239 -8.0081 -7.9860 -7.9822 -4.7619 -4.7541 1.7833 1.8020 3.9305 3.9380 5.2918 5.3037 8.0045 8.0385 10.1997 10.3717 10.6007 10.6435 10.8909 10.9690 k = 0.1875 0.1083 0.3062 ( 1777 PWs) bands (ev): -8.8987 -8.8823 -8.8607 -8.8578 -8.1042 -8.0564 -8.0229 -8.0082 -7.9869 -7.9828 -4.8105 -4.8031 1.8898 1.9064 4.0203 4.0287 5.3340 5.3461 7.9570 7.9896 10.1273 10.2965 10.5423 10.5824 10.9065 10.9880 k = 0.1806 0.1042 0.2948 ( 1769 PWs) bands (ev): -8.8968 -8.8820 -8.8612 -8.8590 -8.1016 -8.0575 -8.0219 -8.0082 -7.9878 -7.9834 -4.8586 -4.8515 1.9998 2.0144 4.1115 4.1208 5.3748 5.3871 7.9069 7.9379 10.0587 10.2252 10.4845 10.5234 10.9203 11.0041 k = 0.1736 0.1002 0.2835 ( 1777 PWs) bands (ev): -8.8949 -8.8816 -8.8616 -8.8601 -8.0989 -8.0585 -8.0209 -8.0081 -7.9888 -7.9840 -4.9059 -4.8993 2.1131 2.1259 4.2039 4.2141 5.4142 5.4267 7.8547 7.8838 9.9939 10.1577 10.4281 10.4665 10.9303 11.0158 k = 0.1667 0.0962 0.2722 ( 1781 PWs) bands (ev): -8.8931 -8.8812 -8.8620 -8.8612 -8.0963 -8.0595 -8.0199 -8.0080 -7.9897 -7.9846 -4.9525 -4.9462 2.2297 2.2407 4.2972 4.3082 5.4522 5.4648 7.8002 7.8273 9.9332 10.0941 10.3735 10.4119 10.9346 11.0214 k = 0.1597 0.0922 0.2608 ( 1781 PWs) bands (ev): -8.8912 -8.8808 -8.8625 -8.8622 -8.0938 -8.0605 -8.0188 -8.0079 -7.9906 -7.9852 -4.9981 -4.9922 2.3495 2.3588 4.3910 4.4029 5.4886 5.5013 7.7439 7.7688 9.8766 10.0346 10.3208 10.3595 10.9317 11.0196 k = 0.1528 0.0882 0.2495 ( 1777 PWs) bands (ev): -8.8895 -8.8804 -8.8632 -8.8629 -8.0913 -8.0613 -8.0177 -8.0077 -7.9915 -7.9859 -5.0425 -5.0372 2.4722 2.4798 4.4850 4.4977 5.5234 5.5363 7.6855 7.7082 9.8241 9.9791 10.2702 10.3094 10.9205 11.0090 k = 0.1458 0.0842 0.2381 ( 1781 PWs) bands (ev): -8.8878 -8.8800 -8.8642 -8.8634 -8.0889 -8.0622 -8.0166 -8.0075 -7.9924 -7.9866 -5.0858 -5.0809 2.5977 2.6038 4.5789 4.5924 5.5567 5.5696 7.6254 7.6456 9.7759 9.9276 10.2217 10.2616 10.9000 10.9886 k = 0.1389 0.0802 0.2268 ( 1781 PWs) bands (ev): -8.8861 -8.8795 -8.8651 -8.8638 -8.0866 -8.0629 -8.0155 -8.0073 -7.9933 -7.9873 -5.1277 -5.1233 2.7260 2.7306 4.6723 4.6865 5.5884 5.6013 7.5633 7.5810 9.7319 9.8801 10.1755 10.2160 10.8697 10.9578 k = 0.1319 0.0762 0.2155 ( 1781 PWs) bands (ev): -8.8845 -8.8791 -8.8659 -8.8642 -8.0843 -8.0636 -8.0143 -8.0070 -7.9942 -7.9880 -5.1683 -5.1643 2.8567 2.8600 4.7648 4.7796 5.6185 5.6314 7.4992 7.5145 9.6922 9.8366 10.1316 10.1729 10.8295 10.9165 k = 0.1250 0.0722 0.2041 ( 1769 PWs) bands (ev): -8.8830 -8.8786 -8.8667 -8.8647 -8.0822 -8.0642 -8.0132 -8.0066 -7.9949 -7.9887 -5.2073 -5.2037 2.9897 2.9918 4.8560 4.8713 5.6470 5.6599 7.4331 7.4459 9.6567 9.7970 10.0901 10.1321 10.7799 10.8650 k = 0.1181 0.0682 0.1928 ( 1785 PWs) bands (ev): -8.8816 -8.8782 -8.8675 -8.8651 -8.0802 -8.0647 -8.0121 -8.0062 -7.9957 -7.9894 -5.2447 -5.2415 3.1249 3.1259 4.9453 4.9611 5.6740 5.6869 7.3648 7.3751 9.6255 9.7611 10.0512 10.0939 10.7218 10.8042 k = 0.1111 0.0642 0.1814 ( 1785 PWs) bands (ev): -8.8803 -8.8777 -8.8682 -8.8656 -8.0784 -8.0652 -8.0110 -8.0058 -7.9964 -7.9902 -5.2803 -5.2777 3.2620 3.2620 5.0324 5.0486 5.6995 5.7123 7.2941 7.3020 9.5984 9.7287 10.0151 10.0581 10.6566 10.7355 k = 0.1042 0.0601 0.1701 ( 1783 PWs) bands (ev): -8.8790 -8.8772 -8.8688 -8.8660 -8.0767 -8.0656 -8.0099 -8.0053 -7.9971 -7.9909 -5.3143 -5.3120 3.4001 3.4009 5.1167 5.1331 5.7237 5.7364 7.2208 7.2264 9.5751 9.6994 9.9820 10.0250 10.5859 10.6606 k = 0.0972 0.0561 0.1588 ( 1783 PWs) bands (ev): -8.8779 -8.8767 -8.8694 -8.8664 -8.0751 -8.0660 -8.0088 -8.0048 -7.9977 -7.9916 -5.3463 -5.3444 3.5398 3.5414 5.1976 5.2142 5.7466 5.7592 7.1447 7.1482 9.5556 9.6727 9.9522 9.9947 10.5116 10.5812 k = 0.0903 0.0521 0.1474 ( 1789 PWs) bands (ev): -8.8768 -8.8762 -8.8699 -8.8669 -8.0737 -8.0662 -8.0078 -8.0043 -7.9982 -7.9923 -5.3765 -5.3749 3.6809 3.6831 5.2746 5.2912 5.7684 5.7808 7.0655 7.0671 9.5393 9.6482 9.9259 9.9672 10.4356 10.4993 k = 0.0833 0.0481 0.1361 ( 1787 PWs) bands (ev): -8.8759 -8.8758 -8.8703 -8.8673 -8.0724 -8.0664 -8.0068 -8.0037 -7.9987 -7.9931 -5.4047 -5.4034 3.8232 3.8259 5.3470 5.3634 5.7894 5.8015 6.9830 6.9831 9.5259 9.6250 9.9037 9.9428 10.3598 10.4170 k = 0.0764 0.0441 0.1247 ( 1783 PWs) bands (ev): -8.8753 -8.8750 -8.8707 -8.8677 -8.0712 -8.0666 -8.0058 -8.0032 -7.9992 -7.9938 -5.4308 -5.4298 3.9663 3.9694 5.4143 5.4303 5.8097 5.8213 6.8957 6.8973 9.5147 9.6026 9.8857 9.9217 10.2861 10.3361 k = 0.0694 0.0401 0.1134 ( 1787 PWs) bands (ev): -8.8748 -8.8743 -8.8711 -8.8682 -8.0702 -8.0667 -8.0049 -8.0027 -7.9995 -7.9945 -5.4549 -5.4541 4.1100 4.1132 5.4757 5.4910 5.8295 5.8406 6.8052 6.8079 9.5049 9.5804 9.8723 9.9041 10.2162 10.2585 k = 0.0625 0.0361 0.1021 ( 1799 PWs) bands (ev): -8.8744 -8.8736 -8.8713 -8.8686 -8.0693 -8.0668 -8.0040 -8.0021 -7.9998 -7.9951 -5.4768 -5.4762 4.2538 4.2571 5.5306 5.5449 5.8492 5.8596 6.7114 6.7150 9.4959 9.5580 9.8633 9.8900 10.1514 10.1858 k = 0.0556 0.0321 0.0907 ( 1799 PWs) bands (ev): -8.8740 -8.8731 -8.8715 -8.8690 -8.0686 -8.0668 -8.0032 -8.0016 -8.0001 -7.9958 -5.4965 -5.4961 4.3973 4.4006 5.5783 5.5913 5.8689 5.8783 6.6146 6.6188 9.4868 9.5353 9.8585 9.8797 10.0929 10.1194 k = 0.0486 0.0281 0.0794 ( 1803 PWs) bands (ev): -8.8736 -8.8726 -8.8717 -8.8694 -8.0680 -8.0667 -8.0025 -8.0011 -8.0002 -7.9964 -5.5140 -5.5137 4.5399 4.5430 5.6182 5.6295 5.8886 5.8968 6.5152 6.5196 9.4772 9.5126 9.8573 9.8730 10.0413 10.0604 k = 0.0417 0.0241 0.0680 ( 1811 PWs) bands (ev): -8.8732 -8.8722 -8.8718 -8.8697 -8.0675 -8.0667 -8.0018 -8.0007 -8.0004 -7.9970 -5.5293 -5.5291 4.6809 4.6837 5.6499 5.6593 5.9081 5.9149 6.4140 6.4182 9.4667 9.4905 9.8590 9.8697 9.9970 10.0098 k = 0.0347 0.0200 0.0567 ( 1805 PWs) bands (ev): -8.8728 -8.8719 -8.8718 -8.8701 -8.0671 -8.0666 -8.0012 -8.0004 -8.0004 -7.9976 -5.5422 -5.5421 4.8193 4.8216 5.6729 5.6802 5.9268 5.9321 6.3124 6.3163 9.4554 9.4700 9.8626 9.8691 9.9602 9.9678 k = 0.0278 0.0160 0.0454 ( 1807 PWs) bands (ev): -8.8725 -8.8718 -8.8717 -8.8704 -8.0668 -8.0665 -8.0008 -8.0004 -8.0001 -7.9981 -5.5529 -5.5528 4.9534 4.9551 5.6862 5.6914 5.9437 5.9477 6.2133 6.2165 9.4441 9.4518 9.8671 9.8705 9.9305 9.9344 k = 0.0208 0.0120 0.0340 ( 1807 PWs) bands (ev): -8.8722 -8.8718 -8.8716 -8.8707 -8.0665 -8.0664 -8.0004 -8.0003 -7.9998 -7.9985 -5.5612 -5.5612 5.0805 5.0816 5.6882 5.6913 5.9581 5.9608 6.1216 6.1238 9.4335 9.4368 9.8717 9.8731 9.9077 9.9093 k = 0.0139 0.0080 0.0227 ( 1807 PWs) bands (ev): -8.8720 -8.8717 -8.8715 -8.8710 -8.0664 -8.0664 -8.0002 -8.0000 -7.9997 -7.9990 -5.5671 -5.5671 5.1952 5.1957 5.6762 5.6775 5.9690 5.9707 6.0455 6.0468 9.4248 9.4258 9.8755 9.8758 9.8916 9.8920 k = 0.0069 0.0040 0.0113 ( 1807 PWs) bands (ev): -8.8718 -8.8716 -8.8715 -8.8713 -8.0663 -8.0663 -7.9999 -7.9998 -7.9996 -7.9994 -5.5707 -5.5707 5.2847 5.2848 5.6525 5.6527 5.9759 5.9768 5.9956 5.9960 9.4190 9.4192 9.8779 9.8779 9.8820 9.8820 k = 0.0000 0.0000 0.0000 ( 1807 PWs) bands (ev): -8.8715 -8.8715 -8.8715 -8.8715 -8.0663 -8.0663 -7.9997 -7.9997 -7.9997 -7.9997 -5.5719 -5.5719 5.3219 5.3219 5.6376 5.6376 5.9786 5.9786 5.9786 5.9786 9.4170 9.4170 9.8787 9.8787 9.8787 9.8787 k = 0.0000 0.0000 0.0000 ( 1807 PWs) bands (ev): -8.8715 -8.8715 -8.8715 -8.8715 -8.0663 -8.0663 -7.9997 -7.9997 -7.9997 -7.9997 -5.5719 -5.5719 5.3219 5.3219 5.6376 5.6376 5.9786 5.9786 5.9786 5.9786 9.4170 9.4170 9.8787 9.8787 9.8787 9.8787 k = 0.0114 0.0066 0.0046 ( 1807 PWs) bands (ev): -8.8718 -8.8715 -8.8715 -8.8713 -8.0663 -8.0663 -7.9999 -7.9997 -7.9997 -7.9993 -5.5707 -5.5707 5.2846 5.2846 5.6527 5.6527 5.9765 5.9774 5.9952 5.9952 9.4191 9.4191 9.8787 9.8787 9.8811 9.8812 k = 0.0227 0.0131 0.0093 ( 1807 PWs) bands (ev): -8.8720 -8.8716 -8.8716 -8.8710 -8.0664 -8.0664 -8.0002 -7.9999 -7.9999 -7.9989 -5.5671 -5.5671 5.1945 5.1945 5.6779 5.6779 5.9714 5.9731 6.0435 6.0435 9.4256 9.4256 9.8788 9.8788 9.8884 9.8886 k = 0.0341 0.0197 0.0139 ( 1807 PWs) bands (ev): -8.8722 -8.8717 -8.8717 -8.8707 -8.0665 -8.0665 -8.0003 -8.0001 -8.0001 -7.9985 -5.5611 -5.5611 5.0786 5.0786 5.6932 5.6932 5.9631 5.9657 6.1163 6.1163 9.4363 9.4363 9.8795 9.8795 9.9004 9.9008 k = 0.0455 0.0262 0.0186 ( 1807 PWs) bands (ev): -8.8724 -8.8718 -8.8718 -8.8704 -8.0666 -8.0666 -8.0005 -8.0005 -8.0004 -7.9979 -5.5528 -5.5528 4.9493 4.9493 5.6968 5.6968 5.9519 5.9554 6.2029 6.2029 9.4513 9.4513 9.8814 9.8814 9.9170 9.9175 k = 0.0568 0.0328 0.0232 ( 1810 PWs) bands (ev): -8.8725 -8.8720 -8.8720 -8.8701 -8.0668 -8.0668 -8.0009 -8.0009 -8.0004 -7.9974 -5.5421 -5.5421 4.8122 4.8122 5.6916 5.6916 5.9378 5.9421 6.2947 6.2947 9.4705 9.4705 9.8853 9.8853 9.9379 9.9386 k = 0.0682 0.0394 0.0278 ( 1804 PWs) bands (ev): -8.8727 -8.8722 -8.8722 -8.8698 -8.0671 -8.0671 -8.0015 -8.0015 -8.0003 -7.9967 -5.5290 -5.5290 4.6699 4.6699 5.6804 5.6804 5.9210 5.9261 6.3863 6.3863 9.4941 9.4941 9.8920 9.8920 9.9629 9.9638 k = 0.0795 0.0459 0.0325 ( 1798 PWs) bands (ev): -8.8728 -8.8725 -8.8725 -8.8695 -8.0673 -8.0673 -8.0021 -8.0021 -8.0001 -7.9960 -5.5137 -5.5137 4.5240 4.5240 5.6647 5.6647 5.9018 5.9076 6.4746 6.4746 9.5221 9.5221 9.9023 9.9023 9.9916 9.9927 k = 0.0909 0.0525 0.0371 ( 1795 PWs) bands (ev): -8.8729 -8.8728 -8.8728 -8.8691 -8.0676 -8.0676 -8.0028 -8.0028 -7.9999 -7.9953 -5.4960 -5.4960 4.3754 4.3754 5.6454 5.6454 5.8803 5.8868 6.5574 6.5574 9.5547 9.5547 9.9169 9.9169 10.0235 10.0250 k = 0.1023 0.0590 0.0418 ( 1795 PWs) bands (ev): -8.8731 -8.8731 -8.8729 -8.8688 -8.0680 -8.0680 -8.0036 -8.0036 -7.9996 -7.9945 -5.4762 -5.4762 4.2249 4.2249 5.6233 5.6233 5.8567 5.8638 6.6333 6.6333 9.5923 9.5923 9.9362 9.9362 10.0584 10.0601 k = 0.1136 0.0656 0.0464 ( 1795 PWs) bands (ev): -8.8735 -8.8735 -8.8730 -8.8685 -8.0683 -8.0683 -8.0044 -8.0044 -7.9993 -7.9937 -5.4541 -5.4541 4.0731 4.0731 5.5989 5.5989 5.8313 5.8390 6.7015 6.7015 9.6352 9.6352 9.9605 9.9605 10.0956 10.0976 k = 0.1250 0.0722 0.0510 ( 1790 PWs) bands (ev): -8.8739 -8.8739 -8.8730 -8.8681 -8.0687 -8.0687 -8.0053 -8.0053 -7.9989 -7.9928 -5.4299 -5.4299 3.9203 3.9203 5.5725 5.5725 5.8043 5.8125 6.7614 6.7614 9.6834 9.6834 9.9900 9.9900 10.1346 10.1371 k = 0.1364 0.0787 0.0557 ( 1790 PWs) bands (ev): -8.8743 -8.8743 -8.8730 -8.8678 -8.0692 -8.0692 -8.0063 -8.0063 -7.9984 -7.9919 -5.4036 -5.4036 3.7671 3.7671 5.5444 5.5444 5.7759 5.7846 6.8126 6.8126 9.7370 9.7370 10.0249 10.0249 10.1750 10.1778 k = 0.1477 0.0853 0.0603 ( 1790 PWs) bands (ev): -8.8747 -8.8747 -8.8730 -8.8675 -8.0697 -8.0697 -8.0072 -8.0072 -7.9979 -7.9910 -5.3753 -5.3753 3.6138 3.6138 5.5151 5.5151 5.7464 5.7555 6.8552 6.8552 9.7953 9.7953 10.0655 10.0655 10.2161 10.2194 k = 0.1591 0.0919 0.0649 ( 1787 PWs) bands (ev): -8.8752 -8.8752 -8.8729 -8.8671 -8.0701 -8.0701 -8.0082 -8.0082 -7.9973 -7.9900 -5.3450 -5.3450 3.4606 3.4606 5.4847 5.4847 5.7160 5.7254 6.8893 6.8893 9.8572 9.8572 10.1125 10.1125 10.2575 10.2612 k = 0.1705 0.0984 0.0696 ( 1787 PWs) bands (ev): -8.8758 -8.8758 -8.8729 -8.8668 -8.0707 -8.0707 -8.0093 -8.0093 -7.9966 -7.9891 -5.3129 -5.3129 3.3080 3.3080 5.4534 5.4534 5.6849 5.6946 6.9155 6.9155 9.9205 9.9205 10.1674 10.1674 10.2985 10.3025 k = 0.1818 0.1050 0.0742 ( 1787 PWs) bands (ev): -8.8763 -8.8763 -8.8728 -8.8665 -8.0712 -8.0712 -8.0103 -8.0103 -7.9959 -7.9881 -5.2789 -5.2789 3.1561 3.1561 5.4217 5.4217 5.6533 5.6633 6.9342 6.9342 9.9826 9.9826 10.2318 10.2318 10.3386 10.3430 k = 0.1932 0.1115 0.0789 ( 1781 PWs) bands (ev): -8.8769 -8.8769 -8.8727 -8.8662 -8.0717 -8.0717 -8.0114 -8.0114 -7.9951 -7.9871 -5.2432 -5.2432 3.0054 3.0054 5.3895 5.3895 5.6215 5.6316 6.9461 6.9461 10.0409 10.0409 10.3074 10.3074 10.3772 10.3820 k = 0.2045 0.1181 0.0835 ( 1781 PWs) bands (ev): -8.8775 -8.8775 -8.8725 -8.8659 -8.0723 -8.0723 -8.0124 -8.0124 -7.9943 -7.9861 -5.2059 -5.2059 2.8559 2.8559 5.3572 5.3572 5.5895 5.5997 6.9521 6.9521 10.0938 10.0938 10.3946 10.3946 10.4139 10.4191 k = 0.2159 0.1247 0.0881 ( 1781 PWs) bands (ev): -8.8781 -8.8781 -8.8724 -8.8657 -8.0729 -8.0729 -8.0135 -8.0135 -7.9935 -7.9851 -5.1671 -5.1671 2.7081 2.7081 5.3249 5.3249 5.5576 5.5679 6.9529 6.9529 10.1409 10.1409 10.4483 10.4537 10.4926 10.4926 k = 0.2273 0.1312 0.0928 ( 1787 PWs) bands (ev): -8.8787 -8.8787 -8.8722 -8.8654 -8.0735 -8.0735 -8.0145 -8.0145 -7.9926 -7.9841 -5.1270 -5.1270 2.5622 2.5622 5.2928 5.2928 5.5259 5.5363 6.9493 6.9493 10.1828 10.1828 10.4799 10.4855 10.5997 10.5997 k = 0.2386 0.1378 0.0974 ( 1787 PWs) bands (ev): -8.8793 -8.8793 -8.8720 -8.8652 -8.0741 -8.0741 -8.0156 -8.0156 -7.9917 -7.9831 -5.0855 -5.0855 2.4185 2.4185 5.2611 5.2611 5.4946 5.5049 6.9420 6.9420 10.2198 10.2198 10.5086 10.5143 10.7143 10.7143 k = 0.2500 0.1443 0.1021 ( 1787 PWs) bands (ev): -8.8800 -8.8800 -8.8718 -8.8650 -8.0747 -8.0747 -8.0165 -8.0165 -7.9907 -7.9822 -5.0430 -5.0430 2.2771 2.2771 5.2299 5.2299 5.4639 5.4741 6.9317 6.9317 10.2526 10.2526 10.5339 10.5398 10.8349 10.8349 k = 0.2614 0.1509 0.1067 ( 1793 PWs) bands (ev): -8.8807 -8.8807 -8.8716 -8.8648 -8.0753 -8.0753 -8.0175 -8.0175 -7.9898 -7.9812 -4.9995 -4.9995 2.1385 2.1385 5.1992 5.1992 5.4337 5.4438 6.9190 6.9190 10.2813 10.2813 10.5560 10.5618 10.9601 10.9601 k = 0.2727 0.1575 0.1113 ( 1799 PWs) bands (ev): -8.8813 -8.8813 -8.8714 -8.8646 -8.0759 -8.0759 -8.0184 -8.0184 -7.9888 -7.9803 -4.9552 -4.9552 2.0028 2.0028 5.1694 5.1694 5.4044 5.4143 6.9045 6.9045 10.3063 10.3063 10.5746 10.5804 11.0887 11.0887 k = 0.2841 0.1640 0.1160 ( 1784 PWs) bands (ev): -8.8820 -8.8820 -8.8711 -8.8644 -8.0764 -8.0764 -8.0193 -8.0193 -7.9877 -7.9794 -4.9104 -4.9104 1.8705 1.8705 5.1404 5.1404 5.3759 5.3856 6.8886 6.8886 10.3278 10.3278 10.5900 10.5956 11.2197 11.2197 k = 0.2955 0.1706 0.1206 ( 1781 PWs) bands (ev): -8.8826 -8.8826 -8.8709 -8.8643 -8.0770 -8.0770 -8.0202 -8.0202 -7.9867 -7.9785 -4.8651 -4.8651 1.7416 1.7416 5.1124 5.1124 5.3484 5.3578 6.8718 6.8718 10.3459 10.3459 10.6021 10.6076 11.3518 11.3518 k = 0.3068 0.1771 0.1253 ( 1781 PWs) bands (ev): -8.8833 -8.8833 -8.8706 -8.8642 -8.0776 -8.0776 -8.0210 -8.0210 -7.9857 -7.9777 -4.8196 -4.8196 1.6167 1.6167 5.0854 5.0854 5.3219 5.3311 6.8545 6.8545 10.3608 10.3608 10.6113 10.6165 11.4840 11.4840 k = 0.3182 0.1837 0.1299 ( 1787 PWs) bands (ev): -8.8839 -8.8839 -8.8703 -8.8641 -8.0781 -8.0781 -8.0218 -8.0218 -7.9847 -7.9769 -4.7742 -4.7742 1.4960 1.4960 5.0596 5.0596 5.2966 5.3055 6.8370 6.8370 10.3729 10.3729 10.6178 10.6227 11.6150 11.6150 k = 0.3295 0.1903 0.1345 ( 1790 PWs) bands (ev): -8.8846 -8.8846 -8.8700 -8.8640 -8.0787 -8.0787 -8.0225 -8.0225 -7.9837 -7.9761 -4.7292 -4.7292 1.3798 1.3798 5.0350 5.0350 5.2726 5.2810 6.8195 6.8195 10.3823 10.3823 10.6218 10.6264 11.7434 11.7434 k = 0.3409 0.1968 0.1392 ( 1790 PWs) bands (ev): -8.8852 -8.8852 -8.8697 -8.8640 -8.0792 -8.0792 -8.0232 -8.0232 -7.9827 -7.9755 -4.6847 -4.6847 1.2684 1.2684 5.0117 5.0117 5.2498 5.2578 6.8024 6.8024 10.3893 10.3893 10.6237 10.6280 11.8678 11.8678 k = 0.3523 0.2034 0.1438 ( 1793 PWs) bands (ev): -8.8858 -8.8858 -8.8694 -8.8640 -8.0797 -8.0797 -8.0238 -8.0238 -7.9817 -7.9748 -4.6411 -4.6411 1.1623 1.1623 4.9897 4.9897 5.2283 5.2359 6.7857 6.7857 10.3943 10.3943 10.6238 10.6277 11.9865 11.9865 k = 0.3636 0.2099 0.1485 ( 1775 PWs) bands (ev): -8.8863 -8.8863 -8.8691 -8.8640 -8.0801 -8.0801 -8.0244 -8.0244 -7.9807 -7.9742 -4.5987 -4.5987 1.0618 1.0618 4.9692 4.9692 5.2083 5.2155 6.7698 6.7698 10.3976 10.3976 10.6225 10.6260 12.0979 12.0979 k = 0.3750 0.2165 0.1531 ( 1775 PWs) bands (ev): -8.8868 -8.8868 -8.8688 -8.8640 -8.0806 -8.0806 -8.0249 -8.0249 -7.9798 -7.9737 -4.5578 -4.5578 0.9673 0.9673 4.9501 4.9501 5.1898 5.1964 6.7547 6.7547 10.3994 10.3994 10.6200 10.6232 12.2004 12.2004 k = 0.3864 0.2231 0.1577 ( 1784 PWs) bands (ev): -8.8873 -8.8873 -8.8685 -8.8640 -8.0810 -8.0810 -8.0254 -8.0254 -7.9789 -7.9733 -4.5188 -4.5188 0.8792 0.8792 4.9326 4.9326 5.1727 5.1788 6.7405 6.7405 10.4000 10.4000 10.6167 10.6196 12.2924 12.2924 k = 0.3977 0.2296 0.1624 ( 1778 PWs) bands (ev): -8.8878 -8.8878 -8.8682 -8.8641 -8.0813 -8.0813 -8.0258 -8.0258 -7.9780 -7.9729 -4.4821 -4.4821 0.7979 0.7979 4.9166 4.9166 5.1572 5.1627 6.7274 6.7274 10.3997 10.3997 10.6128 10.6154 12.3730 12.3730 k = 0.4091 0.2362 0.1670 ( 1772 PWs) bands (ev): -8.8882 -8.8882 -8.8679 -8.8642 -8.0817 -8.0817 -8.0262 -8.0262 -7.9772 -7.9726 -4.4479 -4.4479 0.7237 0.7237 4.9021 4.9021 5.1432 5.1482 6.7155 6.7155 10.3988 10.3988 10.6087 10.6109 12.4417 12.4417 k = 0.4205 0.2427 0.1716 ( 1772 PWs) bands (ev): -8.8886 -8.8886 -8.8676 -8.8643 -8.0820 -8.0820 -8.0266 -8.0266 -7.9764 -7.9723 -4.4167 -4.4167 0.6571 0.6571 4.8893 4.8893 5.1309 5.1353 6.7048 6.7048 10.3974 10.3974 10.6045 10.6064 12.4986 12.4986 k = 0.4318 0.2493 0.1763 ( 1769 PWs) bands (ev): -8.8889 -8.8889 -8.8673 -8.8645 -8.0822 -8.0822 -8.0268 -8.0268 -7.9757 -7.9722 -4.3888 -4.3888 0.5985 0.5985 4.8782 4.8782 5.1202 5.1240 6.6955 6.6955 10.3958 10.3958 10.6005 10.6021 12.5446 12.5446 k = 0.4432 0.2559 0.1809 ( 1781 PWs) bands (ev): -8.8892 -8.8892 -8.8670 -8.8646 -8.0825 -8.0825 -8.0271 -8.0271 -7.9751 -7.9721 -4.3645 -4.3645 0.5482 0.5482 4.8687 4.8687 5.1112 5.1144 6.6875 6.6875 10.3942 10.3942 10.5968 10.5981 12.5806 12.5806 k = 0.4545 0.2624 0.1856 ( 1781 PWs) bands (ev): -8.8895 -8.8895 -8.8667 -8.8648 -8.0827 -8.0827 -8.0273 -8.0273 -7.9745 -7.9720 -4.3442 -4.3442 0.5065 0.5065 4.8610 4.8610 5.1038 5.1064 6.6808 6.6808 10.3926 10.3926 10.5936 10.5946 12.6079 12.6079 k = 0.4659 0.2690 0.1902 ( 1781 PWs) bands (ev): -8.8897 -8.8897 -8.8664 -8.8650 -8.0828 -8.0828 -8.0275 -8.0275 -7.9739 -7.9721 -4.3280 -4.3280 0.4738 0.4738 4.8549 4.8549 5.0982 5.1001 6.6757 6.6757 10.3913 10.3913 10.5910 10.5917 12.6277 12.6277 k = 0.4773 0.2756 0.1948 ( 1775 PWs) bands (ev): -8.8898 -8.8898 -8.8662 -8.8652 -8.0829 -8.0829 -8.0276 -8.0276 -7.9734 -7.9722 -4.3164 -4.3164 0.4503 0.4503 4.8506 4.8506 5.0942 5.0955 6.6720 6.6720 10.3902 10.3902 10.5891 10.5896 12.6411 12.6411 k = 0.4886 0.2821 0.1995 ( 1772 PWs) bands (ev): -8.8899 -8.8899 -8.8659 -8.8654 -8.0830 -8.0830 -8.0276 -8.0276 -7.9730 -7.9724 -4.3093 -4.3093 0.4361 0.4361 4.8480 4.8480 5.0920 5.0926 6.6697 6.6697 10.3896 10.3896 10.5880 10.5882 12.6488 12.6488 k = 0.5000 0.2887 0.2041 ( 1772 PWs) bands (ev): -8.8899 -8.8899 -8.8656 -8.8656 -8.0830 -8.0830 -8.0277 -8.0277 -7.9727 -7.9727 -4.3069 -4.3069 0.4313 0.4313 4.8471 4.8471 5.0914 5.0914 6.6690 6.6690 10.3894 10.3894 10.5877 10.5877 12.6514 12.6514 k = 0.5000 0.2887 0.2041 ( 1772 PWs) bands (ev): -8.8899 -8.8899 -8.8656 -8.8656 -8.0830 -8.0830 -8.0277 -8.0277 -7.9727 -7.9727 -4.3069 -4.3069 0.4313 0.4313 4.8471 4.8471 5.0914 5.0914 6.6690 6.6690 10.3894 10.3894 10.5877 10.5877 12.6514 12.6514 k = 0.5039 0.2774 0.2105 ( 1772 PWs) bands (ev): -8.8916 -8.8883 -8.8656 -8.8656 -8.0862 -8.0799 -8.0285 -8.0268 -7.9727 -7.9727 -4.3064 -4.3058 0.4308 0.4328 4.8390 4.8412 5.0834 5.0834 6.6820 6.6835 10.3875 10.3908 10.5870 10.5871 12.6523 12.6576 k = 0.5078 0.2661 0.2169 ( 1774 PWs) bands (ev): -8.8934 -8.8869 -8.8654 -8.8653 -8.0894 -8.0768 -8.0292 -8.0259 -7.9727 -7.9727 -4.3044 -4.3032 0.4313 0.4352 4.8159 4.8205 5.0613 5.0619 6.7212 6.7240 10.3841 10.3909 10.5862 10.5867 12.6600 12.6704 k = 0.5117 0.2548 0.2233 ( 1777 PWs) bands (ev): -8.8953 -8.8857 -8.8651 -8.8648 -8.0926 -8.0738 -8.0299 -8.0249 -7.9728 -7.9728 -4.3009 -4.2991 0.4328 0.4386 4.7757 4.7829 5.0309 5.0325 6.7833 6.7870 10.3762 10.3868 10.5888 10.5903 12.6730 12.6882 k = 0.5156 0.2436 0.2296 ( 1769 PWs) bands (ev): -8.8972 -8.8848 -8.8647 -8.8641 -8.0958 -8.0709 -8.0306 -8.0239 -7.9729 -7.9729 -4.2958 -4.2935 0.4351 0.4429 4.7171 4.7268 4.9982 5.0010 6.8636 6.8677 10.3610 10.3751 10.5995 10.6020 12.6891 12.7088 k = 0.5195 0.2323 0.2360 ( 1763 PWs) bands (ev): -8.8992 -8.8840 -8.8642 -8.8632 -8.0991 -8.0680 -8.0311 -8.0228 -7.9730 -7.9730 -4.2893 -4.2864 0.4384 0.4481 4.6418 4.6531 4.9665 4.9703 6.9575 6.9616 10.3375 10.3543 10.6214 10.6244 12.7056 12.7292 k = 0.5234 0.2210 0.2424 ( 1763 PWs) bands (ev): -8.9012 -8.8835 -8.8637 -8.8621 -8.1023 -8.0653 -8.0315 -8.0217 -7.9732 -7.9731 -4.2813 -4.2778 0.4424 0.4542 4.5531 4.5656 4.9364 4.9408 7.0610 7.0647 10.3071 10.3259 10.6546 10.6578 12.7193 12.7466 k = 0.5273 0.2097 0.2488 ( 1768 PWs) bands (ev): -8.9032 -8.8831 -8.8631 -8.8609 -8.1054 -8.0628 -8.0319 -8.0207 -7.9734 -7.9732 -4.2718 -4.2679 0.4471 0.4609 4.4552 4.4681 4.9069 4.9116 7.1706 7.1736 10.2724 10.2926 10.6981 10.7012 12.7275 12.7581 k = 0.5312 0.1985 0.2552 ( 1768 PWs) bands (ev): -8.9051 -8.8830 -8.8625 -8.8595 -8.1086 -8.0604 -8.0321 -8.0195 -7.9736 -7.9734 -4.2610 -4.2566 0.4525 0.4683 4.3511 4.3643 4.8771 4.8820 7.2834 7.2854 10.2361 10.2574 10.7507 10.7536 12.7276 12.7614 k = 0.5352 0.1872 0.2615 ( 1768 PWs) bands (ev): -8.9071 -8.8829 -8.8619 -8.8580 -8.1116 -8.0582 -8.0321 -8.0184 -7.9739 -7.9735 -4.2488 -4.2440 0.4583 0.4762 4.2436 4.2568 4.8465 4.8516 7.3968 7.3976 10.2009 10.2232 10.8113 10.8140 12.7180 12.7549 k = 0.5391 0.1759 0.2679 ( 1768 PWs) bands (ev): -8.9090 -8.8830 -8.8613 -8.8565 -8.1146 -8.0563 -8.0320 -8.0173 -7.9742 -7.9737 -4.2353 -4.2301 0.4646 0.4845 4.1345 4.1475 4.8148 4.8200 7.5079 7.5086 10.1691 10.1923 10.8789 10.8815 12.6976 12.7379 k = 0.5430 0.1646 0.2743 ( 1769 PWs) bands (ev): -8.9108 -8.8831 -8.8606 -8.8549 -8.1176 -8.0546 -8.0316 -8.0161 -7.9745 -7.9738 -4.2206 -4.2151 0.4710 0.4931 4.0254 4.0379 4.7819 4.7872 7.6142 7.6165 10.1426 10.1669 10.9531 10.9557 12.6663 12.7105 k = 0.5469 0.1534 0.2807 ( 1770 PWs) bands (ev): -8.9127 -8.8833 -8.8600 -8.8533 -8.1204 -8.0532 -8.0311 -8.0150 -7.9748 -7.9740 -4.2047 -4.1990 0.4775 0.5017 3.9172 3.9292 4.7479 4.7532 7.7144 7.7185 10.1235 10.1492 11.0332 11.0359 12.6248 12.6735 k = 0.5508 0.1421 0.2870 ( 1774 PWs) bands (ev): -8.9144 -8.8835 -8.8593 -8.8518 -8.1231 -8.0521 -8.0303 -8.0138 -7.9752 -7.9741 -4.1878 -4.1819 0.4839 0.5102 3.8112 3.8226 4.7129 4.7183 7.8067 7.8125 10.1133 10.1410 11.1186 11.1216 12.5742 12.6282 k = 0.5547 0.1308 0.2934 ( 1770 PWs) bands (ev): -8.9161 -8.8837 -8.8587 -8.8503 -8.1258 -8.0513 -8.0292 -8.0127 -7.9756 -7.9742 -4.1699 -4.1638 0.4900 0.5184 3.7080 3.7186 4.6771 4.6825 7.8892 7.8968 10.1134 10.1438 11.2087 11.2124 12.5161 12.5762 k = 0.5586 0.1195 0.2998 ( 1770 PWs) bands (ev): -8.9177 -8.8840 -8.8580 -8.8489 -8.1282 -8.0507 -8.0280 -8.0116 -7.9760 -7.9743 -4.1512 -4.1450 0.4955 0.5261 3.6084 3.6183 4.6406 4.6460 7.9607 7.9697 10.1246 10.1586 11.3030 11.3076 12.4524 12.5196 k = 0.5625 0.1083 0.3062 ( 1773 PWs) bands (ev): -8.9192 -8.8843 -8.8574 -8.8475 -8.1306 -8.0504 -8.0266 -8.0106 -7.9764 -7.9744 -4.1317 -4.1254 0.5003 0.5331 3.5131 3.5221 4.6037 4.6091 8.0200 8.0304 10.1468 10.1856 11.4009 11.4068 12.3852 12.4605 k = 0.5664 0.0970 0.3126 ( 1771 PWs) bands (ev): -8.9207 -8.8846 -8.8567 -8.8462 -8.1328 -8.0503 -8.0251 -8.0095 -7.9768 -7.9744 -4.1116 -4.1053 0.5041 0.5390 3.4227 3.4308 4.5666 4.5720 8.0668 8.0783 10.1792 10.2242 11.5014 11.5094 12.3173 12.4014 k = 0.5703 0.0857 0.3189 ( 1775 PWs) bands (ev): -8.9221 -8.8850 -8.8561 -8.8450 -8.1349 -8.0504 -8.0235 -8.0085 -7.9773 -7.9745 -4.0911 -4.0848 0.5068 0.5437 3.3378 3.3449 4.5294 4.5348 8.1015 8.1136 10.2198 10.2725 11.6035 11.6149 12.2520 12.3450 k = 0.5742 0.0744 0.3253 ( 1773 PWs) bands (ev): -8.9234 -8.8853 -8.8555 -8.8439 -8.1368 -8.0506 -8.0218 -8.0076 -7.9777 -7.9745 -4.0702 -4.0640 0.5080 0.5470 3.2588 3.2651 4.4924 4.4978 8.1248 8.1373 10.2655 10.3274 11.7053 11.7226 12.1937 12.2948 k = 0.5781 0.0631 0.3317 ( 1769 PWs) bands (ev): -8.9246 -8.8856 -8.8550 -8.8429 -8.1385 -8.0509 -8.0201 -8.0067 -7.9782 -7.9745 -4.0491 -4.0431 0.5078 0.5486 3.1864 3.1917 4.4558 4.4611 8.1380 8.1506 10.3123 10.3846 11.8029 11.8315 12.1497 12.2545 k = 0.5820 0.0519 0.3381 ( 1762 PWs) bands (ev): -8.9257 -8.8860 -8.8544 -8.8420 -8.1401 -8.0513 -8.0184 -8.0059 -7.9786 -7.9744 -4.0281 -4.0222 0.5058 0.5485 3.1208 3.1253 4.4197 4.4249 8.1426 8.1550 10.3555 10.4387 11.8871 11.9403 12.1332 12.2287 k = 0.5859 0.0406 0.3445 ( 1764 PWs) bands (ev): -8.9267 -8.8863 -8.8539 -8.8412 -8.1415 -8.0518 -8.0167 -8.0051 -7.9791 -7.9743 -4.0073 -4.0016 0.5021 0.5464 3.0625 3.0662 4.3843 4.3894 8.1402 8.1522 10.3901 10.4834 11.9436 12.0462 12.1628 12.2236 k = 0.5898 0.0293 0.3508 ( 1762 PWs) bands (ev): -8.9276 -8.8867 -8.8534 -8.8405 -8.1428 -8.0524 -8.0151 -8.0044 -7.9795 -7.9742 -3.9869 -3.9814 0.4966 0.5423 3.0118 3.0148 4.3497 4.3548 8.1322 8.1436 10.4115 10.5127 11.9787 12.1413 12.2368 12.2498 k = 0.5938 0.0180 0.3572 ( 1766 PWs) bands (ev): -8.9285 -8.8870 -8.8529 -8.8398 -8.1438 -8.0530 -8.0134 -8.0037 -7.9800 -7.9740 -3.9671 -3.9618 0.4894 0.5364 2.9688 2.9713 4.3162 4.3212 8.1200 8.1306 10.4165 10.5219 12.0184 12.2149 12.3194 12.3317 k = 0.5977 0.0068 0.3636 ( 1764 PWs) bands (ev): -8.9292 -8.8874 -8.8525 -8.8393 -8.1447 -8.0537 -8.0118 -8.0032 -7.9805 -7.9739 -3.9482 -3.9432 0.4806 0.5286 2.9337 2.9358 4.2838 4.2887 8.1048 8.1145 10.4035 10.5089 12.0769 12.2838 12.4152 12.4337 k = 0.6016-0.0045 0.3700 ( 1763 PWs) bands (ev): -8.9298 -8.8878 -8.8521 -8.8389 -8.1454 -8.0545 -8.0103 -8.0026 -7.9809 -7.9737 -3.9303 -3.9256 0.4706 0.5193 2.9064 2.9083 4.2527 4.2574 8.0875 8.0963 10.3730 10.4746 12.1566 12.3659 12.5168 12.5370 k = 0.6055-0.0158 0.3764 ( 1767 PWs) bands (ev): -8.9303 -8.8881 -8.8517 -8.8386 -8.1459 -8.0553 -8.0088 -8.0022 -7.9814 -7.9735 -3.9138 -3.9093 0.4597 0.5089 2.8869 2.8887 4.2230 4.2276 8.0690 8.0768 10.3268 10.4221 12.2548 12.4635 12.6173 12.6392 k = 0.6094-0.0271 0.3827 ( 1765 PWs) bands (ev): -8.9308 -8.8885 -8.8514 -8.8383 -8.1462 -8.0562 -8.0073 -8.0018 -7.9818 -7.9733 -3.8989 -3.8946 0.4483 0.4976 2.8750 2.8769 4.1948 4.1993 8.0500 8.0567 10.2674 10.3551 12.3660 12.5736 12.7142 12.7390 k = 0.6133-0.0383 0.3891 ( 1767 PWs) bands (ev): -8.9311 -8.8889 -8.8511 -8.8382 -8.1464 -8.0570 -8.0060 -8.0014 -7.9822 -7.9730 -3.8857 -3.8817 0.4368 0.4860 2.8704 2.8726 4.1683 4.1725 8.0310 8.0367 10.1976 10.2773 12.4833 12.6903 12.8058 12.8357 k = 0.6172-0.0496 0.3955 ( 1768 PWs) bands (ev): -8.9313 -8.8892 -8.8508 -8.8381 -8.1464 -8.0580 -8.0046 -8.0011 -7.9826 -7.9728 -3.8747 -3.8708 0.4259 0.4748 2.8728 2.8755 4.1434 4.1475 8.0126 8.0171 10.1197 10.1917 12.5972 12.8041 12.8908 12.9292 k = 0.6211-0.0609 0.4019 ( 1768 PWs) bands (ev): -8.9314 -8.8896 -8.8506 -8.8381 -8.1462 -8.0589 -8.0034 -8.0008 -7.9830 -7.9727 -3.8659 -3.8622 0.4161 0.4644 2.8819 2.8852 4.1204 4.1243 7.9950 7.9983 10.0360 10.1007 12.6955 12.8987 12.9678 13.0175 k = 0.6250-0.0722 0.4082 ( 1752 PWs) bands (ev): -8.9314 -8.8900 -8.8504 -8.8382 -8.1459 -8.0599 -8.0022 -8.0006 -7.9834 -7.9725 -3.8596 -3.8561 0.4081 0.4554 2.8972 2.9012 4.0992 4.1029 7.9786 7.9807 9.9481 10.0062 12.7644 12.9526 13.0365 13.0918 k = 0.6250-0.0722 0.4082 ( 1752 PWs) bands (ev): -8.9314 -8.8900 -8.8504 -8.8382 -8.1459 -8.0599 -8.0022 -8.0006 -7.9834 -7.9725 -3.8596 -3.8561 0.4081 0.4554 2.8972 2.9012 4.0992 4.1029 7.9786 7.9807 9.9481 10.0062 12.7644 12.9526 13.0365 13.0918 k = 0.6181-0.0682 0.4196 ( 1762 PWs) bands (ev): -8.9315 -8.8899 -8.8504 -8.8382 -8.1460 -8.0598 -8.0023 -8.0005 -7.9834 -7.9725 -3.8593 -3.8558 0.4081 0.4555 2.8982 2.9022 4.0926 4.0977 7.9885 7.9916 9.9484 10.0067 12.7272 12.9173 13.0055 13.0806 k = 0.6111-0.0642 0.4309 ( 1766 PWs) bands (ev): -8.9316 -8.8898 -8.8503 -8.8382 -8.1463 -8.0594 -8.0028 -8.0003 -7.9833 -7.9726 -3.8582 -3.8548 0.4083 0.4558 2.9014 2.9053 4.0737 4.0817 8.0186 8.0235 9.9495 10.0081 12.6327 12.8126 12.9706 13.0399 k = 0.6042-0.0601 0.4423 ( 1769 PWs) bands (ev): -8.9318 -8.8896 -8.8502 -8.8382 -8.1468 -8.0587 -8.0033 -8.0000 -7.9832 -7.9727 -3.8565 -3.8530 0.4086 0.4563 2.9067 2.9105 4.0439 4.0549 8.0687 8.0751 9.9511 10.0104 12.5079 12.6782 12.9295 12.9851 k = 0.5972-0.0561 0.4536 ( 1771 PWs) bands (ev): -8.9322 -8.8893 -8.8500 -8.8383 -8.1474 -8.0578 -8.0040 -7.9997 -7.9831 -7.9728 -3.8542 -3.8507 0.4090 0.4569 2.9141 2.9177 4.0045 4.0184 8.1377 8.1453 9.9534 10.0135 12.3692 12.5336 12.8755 12.9209 k = 0.5903-0.0521 0.4649 ( 1763 PWs) bands (ev): -8.9325 -8.8889 -8.8498 -8.8383 -8.1482 -8.0567 -8.0047 -7.9995 -7.9830 -7.9730 -3.8512 -3.8477 0.4094 0.4577 2.9235 2.9270 3.9569 3.9734 8.2242 8.2323 9.9561 10.0173 12.2241 12.3850 12.8095 12.8482 k = 0.5833-0.0481 0.4763 ( 1769 PWs) bands (ev): -8.9330 -8.8885 -8.8496 -8.8384 -8.1491 -8.0554 -8.0055 -7.9993 -7.9828 -7.9732 -3.8477 -3.8443 0.4098 0.4585 2.9349 2.9383 3.9027 3.9216 8.3266 8.3345 9.9593 10.0217 12.0760 12.2351 12.7337 12.7684 k = 0.5764-0.0441 0.4876 ( 1769 PWs) bands (ev): -8.9334 -8.8881 -8.8494 -8.8384 -8.1501 -8.0540 -8.0064 -7.9991 -7.9826 -7.9734 -3.8438 -3.8404 0.4102 0.4593 2.9482 2.9516 3.8435 3.8646 8.4433 8.4500 9.9628 10.0265 11.9270 12.0854 12.6506 12.6834 k = 0.5694-0.0401 0.4990 ( 1773 PWs) bands (ev): -8.9339 -8.8877 -8.8491 -8.8385 -8.1511 -8.0525 -8.0073 -7.9989 -7.9824 -7.9737 -3.8394 -3.8361 0.4106 0.4601 2.9634 2.9669 3.7808 3.8039 8.5725 8.5769 9.9664 10.0316 11.7780 11.9367 12.5624 12.5951 k = 0.5625-0.0361 0.5103 ( 1769 PWs) bands (ev): -8.9344 -8.8873 -8.8488 -8.8386 -8.1521 -8.0509 -8.0083 -7.9987 -7.9821 -7.9740 -3.8348 -3.8315 0.4108 0.4609 2.9802 2.9844 3.7162 3.7413 8.7118 8.7137 9.9703 10.0367 11.6299 11.7898 12.4716 12.5052 k = 0.5556-0.0321 0.5217 ( 1769 PWs) bands (ev): -8.9349 -8.8869 -8.8485 -8.8386 -8.1531 -8.0493 -8.0093 -7.9986 -7.9819 -7.9743 -3.8300 -3.8267 0.4109 0.4615 2.9985 3.0038 3.6509 3.6781 8.8559 8.8617 9.9742 10.0417 11.4833 11.6454 12.3803 12.4155 k = 0.5486-0.0281 0.5330 ( 1763 PWs) bands (ev): -8.9353 -8.8865 -8.8482 -8.8387 -8.1540 -8.0477 -8.0103 -7.9985 -7.9816 -7.9746 -3.8252 -3.8220 0.4107 0.4619 3.0181 3.0253 3.5863 3.6158 9.0036 9.0175 9.9785 10.0462 11.3386 11.5041 12.2907 12.3277 k = 0.5417-0.0241 0.5443 ( 1767 PWs) bands (ev): -8.9358 -8.8862 -8.8479 -8.8387 -8.1549 -8.0461 -8.0112 -7.9984 -7.9813 -7.9749 -3.8205 -3.8173 0.4104 0.4621 3.0389 3.0486 3.5234 3.5558 9.1525 9.1782 9.9837 10.0505 11.1964 11.3668 12.2049 12.2435 k = 0.5347-0.0200 0.5557 ( 1767 PWs) bands (ev): -8.9361 -8.8859 -8.8477 -8.8387 -8.1557 -8.0447 -8.0122 -7.9983 -7.9809 -7.9753 -3.8161 -3.8129 0.4099 0.4621 3.0603 3.0738 3.4632 3.4993 9.2980 9.3406 9.9909 10.0548 11.0575 11.2348 12.1252 12.1649 k = 0.5278-0.0160 0.5670 ( 1767 PWs) bands (ev): -8.9365 -8.8857 -8.8475 -8.8388 -8.1564 -8.0434 -8.0130 -7.9982 -7.9806 -7.9756 -3.8120 -3.8089 0.4093 0.4620 3.0817 3.1007 3.4065 3.4480 9.4333 9.5004 10.0028 10.0608 10.9227 11.1100 12.0537 12.0936 k = 0.5208-0.0120 0.5784 ( 1767 PWs) bands (ev): -8.9367 -8.8855 -8.8473 -8.8388 -8.1569 -8.0424 -8.0138 -7.9982 -7.9803 -7.9759 -3.8086 -3.8055 0.4085 0.4616 3.1022 3.1294 3.3540 3.4035 9.5482 9.6491 10.0233 10.0723 10.7940 10.9959 11.9933 12.0321 k = 0.5139-0.0080 0.5897 ( 1767 PWs) bands (ev): -8.9369 -8.8853 -8.8471 -8.8388 -8.1573 -8.0416 -8.0143 -7.9982 -7.9801 -7.9761 -3.8059 -3.8028 0.4078 0.4612 3.1197 3.1594 3.3064 3.3683 9.6311 9.7700 10.0585 10.0956 10.6758 10.8988 11.9467 11.9830 k = 0.5069-0.0040 0.6010 ( 1768 PWs) bands (ev): -8.9370 -8.8853 -8.8471 -8.8388 -8.1576 -8.0411 -8.0147 -7.9982 -7.9799 -7.9763 -3.8041 -3.8011 0.4072 0.4608 3.1318 3.1905 3.2647 3.3454 9.6763 9.8396 10.1081 10.1297 10.5801 10.8299 11.9169 11.9498 k = 0.5000-0.0000 0.6124 ( 1768 PWs) bands (ev): -8.9371 -8.8852 -8.8470 -8.8388 -8.1577 -8.0409 -8.0148 -7.9981 -7.9799 -7.9763 -3.8035 -3.8005 0.4070 0.4607 3.1360 3.2143 3.2373 3.3376 9.6892 9.8581 10.1327 10.1541 10.5385 10.8045 11.9066 11.9374 k = 0.5000-0.0000 0.6124 ( 1768 PWs) bands (ev): -8.9371 -8.8852 -8.8470 -8.8388 -8.1577 -8.0409 -8.0148 -7.9981 -7.9799 -7.9763 -3.8035 -3.8005 0.4070 0.4607 3.1360 3.2143 3.2373 3.3376 9.6892 9.8581 10.1327 10.1541 10.5385 10.8045 11.9066 11.9374 k = 0.5000 0.0080 0.6010 ( 1768 PWs) bands (ev): -8.9370 -8.8852 -8.8471 -8.8388 -8.1576 -8.0409 -8.0149 -7.9982 -7.9799 -7.9763 -3.8047 -3.8016 0.4080 0.4617 3.1267 3.1781 3.2772 3.3507 9.6789 9.8427 10.1344 10.1648 10.5418 10.8041 11.9130 11.9507 k = 0.5000 0.0160 0.5897 ( 1768 PWs) bands (ev): -8.9369 -8.8852 -8.8472 -8.8388 -8.1574 -8.0410 -8.0150 -7.9983 -7.9798 -7.9763 -3.8082 -3.8051 0.4110 0.4646 3.1045 3.1367 3.3302 3.3846 9.6500 9.8022 10.1415 10.1857 10.5534 10.8044 11.9347 11.9869 k = 0.5000 0.0241 0.5784 ( 1766 PWs) bands (ev): -8.9367 -8.8852 -8.8474 -8.8387 -8.1571 -8.0411 -8.0152 -7.9984 -7.9798 -7.9763 -3.8140 -3.8108 0.4158 0.4693 3.0778 3.0996 3.3866 3.4306 9.6070 9.7460 10.1491 10.2037 10.5770 10.8084 11.9733 12.0417 k = 0.5000 0.0321 0.5670 ( 1768 PWs) bands (ev): -8.9364 -8.8852 -8.8477 -8.8387 -8.1567 -8.0412 -8.0155 -7.9986 -7.9797 -7.9763 -3.8220 -3.8186 0.4222 0.4756 3.0518 3.0675 3.4458 3.4839 9.5544 9.6808 10.1497 10.2124 10.6146 10.8204 12.0279 12.1116 k = 0.5000 0.0401 0.5557 ( 1770 PWs) bands (ev): -8.9360 -8.8852 -8.8480 -8.8387 -8.1561 -8.0413 -8.0159 -7.9988 -7.9796 -7.9763 -3.8321 -3.8286 0.4300 0.4833 3.0290 3.0409 3.5074 3.5419 9.4952 9.6101 10.1395 10.2106 10.6654 10.8439 12.0966 12.1941 k = 0.5000 0.0481 0.5443 ( 1770 PWs) bands (ev): -8.9355 -8.8852 -8.8484 -8.8388 -8.1554 -8.0415 -8.0163 -7.9991 -7.9795 -7.9763 -3.8442 -3.8405 0.4390 0.4919 3.0110 3.0203 3.5710 3.6031 9.4314 9.5356 10.1194 10.1988 10.7260 10.8804 12.1773 12.2872 k = 0.5000 0.0561 0.5330 ( 1772 PWs) bands (ev): -8.9350 -8.8852 -8.8489 -8.8389 -8.1546 -8.0418 -8.0169 -7.9995 -7.9793 -7.9763 -3.8581 -3.8542 0.4486 0.5012 2.9986 3.0061 3.6362 3.6668 9.3642 9.4584 10.0927 10.1787 10.7933 10.9292 12.2679 12.3891 k = 0.5000 0.0642 0.5217 ( 1770 PWs) bands (ev): -8.9343 -8.8851 -8.8494 -8.8390 -8.1536 -8.0420 -8.0175 -7.9999 -7.9792 -7.9763 -3.8737 -3.8696 0.4586 0.5107 2.9927 2.9988 3.7028 3.7323 9.2941 9.3788 10.0626 10.1525 10.8648 10.9880 12.3667 12.4983 k = 0.5000 0.0722 0.5103 ( 1778 PWs) bands (ev): -8.9336 -8.8851 -8.8499 -8.8392 -8.1526 -8.0423 -8.0181 -8.0004 -7.9790 -7.9763 -3.8908 -3.8864 0.4686 0.5200 2.9936 2.9987 3.7704 3.7991 9.2215 9.2971 10.0318 10.1228 10.9386 11.0542 12.4717 12.6136 k = 0.5000 0.0802 0.4990 ( 1776 PWs) bands (ev): -8.9328 -8.8851 -8.8505 -8.8395 -8.1514 -8.0426 -8.0189 -8.0009 -7.9788 -7.9762 -3.9092 -3.9046 0.4781 0.5287 3.0020 3.0062 3.8386 3.8667 9.1464 9.2134 10.0020 10.0920 11.0133 11.1251 12.5810 12.7339 k = 0.5000 0.0882 0.4876 ( 1780 PWs) bands (ev): -8.9319 -8.8850 -8.8510 -8.8398 -8.1500 -8.0429 -8.0197 -8.0015 -7.9786 -7.9762 -3.9288 -3.9238 0.4869 0.5365 3.0181 3.0216 3.9072 3.9348 9.0690 9.1277 9.9747 10.0619 11.0875 11.1985 12.6916 12.8576 k = 0.5000 0.0962 0.4763 ( 1776 PWs) bands (ev): -8.9309 -8.8849 -8.8517 -8.8402 -8.1486 -8.0433 -8.0206 -8.0022 -7.9783 -7.9761 -3.9492 -3.9440 0.4946 0.5430 3.0421 3.0450 3.9758 4.0030 8.9891 9.0399 9.9508 10.0341 11.1598 11.2720 12.7976 12.9823 k = 0.5000 0.1042 0.4649 ( 1778 PWs) bands (ev): -8.9298 -8.8848 -8.8523 -8.8408 -8.1470 -8.0436 -8.0215 -8.0029 -7.9781 -7.9761 -3.9703 -3.9649 0.5010 0.5480 3.0741 3.0768 4.0442 4.0709 8.9066 8.9500 9.9310 10.0097 11.2284 11.3431 12.8827 13.0989 k = 0.5000 0.1123 0.4536 ( 1778 PWs) bands (ev): -8.9287 -8.8847 -8.8529 -8.8414 -8.1453 -8.0440 -8.0224 -8.0037 -7.9778 -7.9760 -3.9920 -3.9864 0.5059 0.5514 3.1139 3.1169 4.1119 4.1383 8.8213 8.8580 9.9158 9.9894 11.2911 11.4092 12.9044 13.1511 k = 0.5000 0.1203 0.4423 ( 1772 PWs) bands (ev): -8.9275 -8.8846 -8.8536 -8.8421 -8.1435 -8.0444 -8.0235 -8.0046 -7.9775 -7.9758 -4.0140 -4.0082 0.5092 0.5530 3.1617 3.1653 4.1788 4.2047 8.7331 8.7637 9.9055 9.9740 11.3451 11.4663 12.8388 13.0664 k = 0.5000 0.1283 0.4309 ( 1772 PWs) bands (ev): -8.9262 -8.8845 -8.8542 -8.8429 -8.1415 -8.0449 -8.0245 -8.0055 -7.9772 -7.9757 -4.0362 -4.0301 0.5110 0.5529 3.2173 3.2218 4.2445 4.2699 8.6419 8.6670 9.9005 9.9638 11.3869 11.5096 12.7390 12.9495 k = 0.5000 0.1363 0.4196 ( 1772 PWs) bands (ev): -8.9248 -8.8844 -8.8549 -8.8438 -8.1394 -8.0454 -8.0256 -8.0065 -7.9769 -7.9756 -4.0583 -4.0521 0.5111 0.5510 3.2804 3.2860 4.3088 4.3336 8.5474 8.5679 9.9008 9.9591 11.4123 11.5329 12.6459 12.8435 k = 0.5000 0.1443 0.4082 ( 1776 PWs) bands (ev): -8.9234 -8.8842 -8.8556 -8.8449 -8.1372 -8.0460 -8.0266 -8.0075 -7.9766 -7.9754 -4.0802 -4.0740 0.5097 0.5476 3.3507 3.3575 4.3713 4.3955 8.4496 8.4661 9.9065 9.9601 11.4175 11.5304 12.5768 12.7595 k = 0.5000 0.1524 0.3969 ( 1770 PWs) bands (ev): -8.9219 -8.8840 -8.8563 -8.8460 -8.1348 -8.0466 -8.0277 -8.0086 -7.9763 -7.9752 -4.1018 -4.0955 0.5070 0.5428 3.4280 3.4360 4.4318 4.4553 8.3484 8.3617 9.9177 9.9669 11.4001 11.4990 12.5384 12.7015 k = 0.5000 0.1604 0.3856 ( 1772 PWs) bands (ev): -8.9203 -8.8838 -8.8570 -8.8472 -8.1324 -8.0473 -8.0287 -8.0097 -7.9760 -7.9751 -4.1228 -4.1165 0.5031 0.5367 3.5117 3.5209 4.4901 4.5129 8.2438 8.2545 9.9342 9.9793 11.3605 11.4413 12.5293 12.6697 k = 0.5000 0.1684 0.3742 ( 1770 PWs) bands (ev): -8.9186 -8.8836 -8.8577 -8.8485 -8.1298 -8.0482 -8.0296 -8.0109 -7.9756 -7.9749 -4.1433 -4.1370 0.4982 0.5297 3.6013 3.6116 4.5460 4.5679 8.1357 8.1445 9.9559 9.9972 11.3022 11.3644 12.5428 12.6605 k = 0.5000 0.1764 0.3629 ( 1770 PWs) bands (ev): -8.9169 -8.8835 -8.8584 -8.8499 -8.1272 -8.0493 -8.0304 -8.0121 -7.9753 -7.9747 -4.1629 -4.1567 0.4925 0.5218 3.6961 3.7075 4.5993 4.6202 8.0244 8.0318 9.9824 10.0205 11.2304 11.2762 12.5706 12.6680 k = 0.5000 0.1844 0.3515 ( 1768 PWs) bands (ev): -8.9152 -8.8833 -8.8591 -8.8514 -8.1244 -8.0505 -8.0311 -8.0133 -7.9750 -7.9745 -4.1816 -4.1756 0.4863 0.5134 3.7957 3.8080 4.6499 4.6697 7.9101 7.9165 10.0136 10.0487 11.1507 11.1836 12.6054 12.6859 k = 0.5000 0.1925 0.3402 ( 1764 PWs) bands (ev): -8.9133 -8.8831 -8.8598 -8.8529 -8.1215 -8.0519 -8.0316 -8.0145 -7.9747 -7.9743 -4.1994 -4.1936 0.4797 0.5046 3.8991 3.9122 4.6976 4.7162 7.7932 7.7988 10.0488 10.0814 11.0677 11.0913 12.6414 12.7085 k = 0.5000 0.2005 0.3289 ( 1770 PWs) bands (ev): -8.9115 -8.8830 -8.8604 -8.8545 -8.1186 -8.0536 -8.0320 -8.0157 -7.9744 -7.9741 -4.2160 -4.2105 0.4730 0.4957 4.0056 4.0194 4.7423 4.7597 7.6741 7.6791 10.0875 10.1178 10.9853 11.0026 12.6743 12.7310 k = 0.5000 0.2085 0.3175 ( 1768 PWs) bands (ev): -8.9095 -8.8829 -8.8611 -8.8561 -8.1155 -8.0555 -8.0322 -8.0169 -7.9741 -7.9739 -4.2315 -4.2262 0.4663 0.4868 4.1141 4.1284 4.7842 4.8002 7.5536 7.5582 10.1290 10.1572 10.9061 10.9197 12.7012 12.7497 k = 0.5000 0.2165 0.3062 ( 1770 PWs) bands (ev): -8.9076 -8.8828 -8.8618 -8.8576 -8.1124 -8.0576 -8.0323 -8.0181 -7.9739 -7.9737 -4.2457 -4.2408 0.4598 0.4782 4.2235 4.2381 4.8232 4.8378 7.4325 7.4368 10.1721 10.1986 10.8324 10.8440 12.7198 12.7619 k = 0.5000 0.2245 0.2948 ( 1768 PWs) bands (ev): -8.9056 -8.8829 -8.8624 -8.8592 -8.1093 -8.0598 -8.0322 -8.0193 -7.9736 -7.9735 -4.2585 -4.2540 0.4537 0.4699 4.3323 4.3469 4.8597 4.8727 7.3119 7.3162 10.2158 10.2405 10.7659 10.7763 12.7292 12.7662 k = 0.5000 0.2325 0.2835 ( 1772 PWs) bands (ev): -8.9036 -8.8831 -8.8630 -8.8606 -8.1060 -8.0623 -8.0320 -8.0204 -7.9734 -7.9733 -4.2699 -4.2659 0.4481 0.4622 4.4383 4.4527 4.8940 4.9054 7.1933 7.1977 10.2584 10.2812 10.7082 10.7176 12.7293 12.7619 k = 0.5000 0.2406 0.2722 ( 1764 PWs) bands (ev): -8.9015 -8.8834 -8.8636 -8.8619 -8.1028 -8.0649 -8.0316 -8.0216 -7.9732 -7.9731 -4.2799 -4.2763 0.4431 0.4552 4.5391 4.5527 4.9270 4.9366 7.0788 7.0833 10.2979 10.3187 10.6605 10.6688 12.7215 12.7499 k = 0.5000 0.2486 0.2608 ( 1764 PWs) bands (ev): -8.8995 -8.8839 -8.8641 -8.8631 -8.0995 -8.0677 -8.0312 -8.0227 -7.9731 -7.9730 -4.2883 -4.2853 0.4388 0.4489 4.6311 4.6434 4.9598 4.9672 6.9709 6.9754 10.3320 10.3503 10.6243 10.6310 12.7077 12.7321 k = 0.5000 0.2566 0.2495 ( 1768 PWs) bands (ev): -8.8974 -8.8847 -8.8646 -8.8640 -8.0962 -8.0705 -8.0306 -8.0238 -7.9729 -7.9729 -4.2952 -4.2928 0.4354 0.4434 4.7100 4.7202 4.9933 4.9984 6.8730 6.8772 10.3582 10.3732 10.6006 10.6052 12.6909 12.7111 k = 0.5000 0.2646 0.2381 ( 1774 PWs) bands (ev): -8.8954 -8.8857 -8.8650 -8.8648 -8.0929 -8.0735 -8.0300 -8.0248 -7.9728 -7.9728 -4.3006 -4.2987 0.4329 0.4389 4.7717 4.7793 5.0277 5.0305 6.7890 6.7928 10.3751 10.3862 10.5889 10.5914 12.6742 12.6898 k = 0.5000 0.2726 0.2268 ( 1776 PWs) bands (ev): -8.8935 -8.8869 -8.8654 -8.8653 -8.0895 -8.0766 -8.0293 -8.0258 -7.9727 -7.9727 -4.3043 -4.3031 0.4314 0.4354 4.8142 4.8190 5.0597 5.0606 6.7240 6.7268 10.3838 10.3908 10.5861 10.5869 12.6606 12.6712 k = 0.5000 0.2807 0.2155 ( 1772 PWs) bands (ev): -8.8916 -8.8883 -8.8656 -8.8656 -8.0862 -8.0798 -8.0285 -8.0268 -7.9727 -7.9727 -4.3064 -4.3058 0.4308 0.4328 4.8386 4.8409 5.0829 5.0831 6.6827 6.6842 10.3875 10.3908 10.5870 10.5871 12.6524 12.6579 k = 0.5000 0.2887 0.2041 ( 1772 PWs) bands (ev): -8.8899 -8.8899 -8.8656 -8.8656 -8.0830 -8.0830 -8.0277 -8.0277 -7.9727 -7.9727 -4.3069 -4.3069 0.4313 0.4313 4.8471 4.8471 5.0914 5.0914 6.6690 6.6690 10.3894 10.3894 10.5877 10.5877 12.6514 12.6514 k = 0.5000 0.2887 0.2041 ( 1772 PWs) bands (ev): -8.8899 -8.8899 -8.8656 -8.8656 -8.0830 -8.0830 -8.0277 -8.0277 -7.9727 -7.9727 -4.3069 -4.3069 0.4313 0.4313 4.8471 4.8471 5.0914 5.0914 6.6690 6.6690 10.3894 10.3894 10.5877 10.5877 12.6514 12.6514 k = 0.4961 0.2864 0.2169 ( 1772 PWs) bands (ev): -8.8916 -8.8883 -8.8656 -8.8656 -8.0862 -8.0799 -8.0285 -8.0268 -7.9727 -7.9727 -4.3064 -4.3058 0.4308 0.4328 4.8390 4.8412 5.0834 5.0834 6.6820 6.6835 10.3875 10.3908 10.5870 10.5871 12.6523 12.6576 k = 0.4922 0.2842 0.2296 ( 1774 PWs) bands (ev): -8.8934 -8.8869 -8.8654 -8.8653 -8.0894 -8.0768 -8.0292 -8.0259 -7.9727 -7.9727 -4.3044 -4.3032 0.4313 0.4352 4.8159 4.8205 5.0613 5.0619 6.7212 6.7240 10.3841 10.3909 10.5862 10.5867 12.6600 12.6704 k = 0.4883 0.2819 0.2424 ( 1777 PWs) bands (ev): -8.8953 -8.8857 -8.8651 -8.8648 -8.0926 -8.0738 -8.0299 -8.0249 -7.9728 -7.9728 -4.3009 -4.2991 0.4328 0.4386 4.7757 4.7829 5.0309 5.0325 6.7833 6.7870 10.3762 10.3868 10.5888 10.5903 12.6730 12.6882 k = 0.4844 0.2797 0.2552 ( 1769 PWs) bands (ev): -8.8972 -8.8848 -8.8647 -8.8641 -8.0958 -8.0709 -8.0306 -8.0239 -7.9729 -7.9729 -4.2958 -4.2935 0.4351 0.4429 4.7171 4.7268 4.9982 5.0010 6.8636 6.8677 10.3610 10.3751 10.5995 10.6020 12.6891 12.7088 k = 0.4805 0.2774 0.2679 ( 1763 PWs) bands (ev): -8.8992 -8.8840 -8.8642 -8.8632 -8.0991 -8.0680 -8.0311 -8.0228 -7.9730 -7.9730 -4.2893 -4.2864 0.4384 0.4481 4.6418 4.6531 4.9665 4.9703 6.9575 6.9616 10.3375 10.3543 10.6214 10.6244 12.7056 12.7292 k = 0.4766 0.2751 0.2807 ( 1763 PWs) bands (ev): -8.9012 -8.8835 -8.8637 -8.8621 -8.1023 -8.0653 -8.0315 -8.0217 -7.9732 -7.9731 -4.2813 -4.2778 0.4424 0.4542 4.5531 4.5656 4.9364 4.9408 7.0610 7.0647 10.3071 10.3259 10.6546 10.6578 12.7193 12.7466 k = 0.4727 0.2729 0.2934 ( 1768 PWs) bands (ev): -8.9032 -8.8831 -8.8631 -8.8609 -8.1054 -8.0628 -8.0319 -8.0207 -7.9734 -7.9732 -4.2718 -4.2679 0.4471 0.4609 4.4552 4.4681 4.9069 4.9116 7.1706 7.1736 10.2724 10.2926 10.6981 10.7012 12.7275 12.7581 k = 0.4688 0.2706 0.3062 ( 1768 PWs) bands (ev): -8.9051 -8.8830 -8.8625 -8.8595 -8.1086 -8.0604 -8.0321 -8.0195 -7.9736 -7.9734 -4.2610 -4.2566 0.4525 0.4683 4.3511 4.3643 4.8771 4.8820 7.2834 7.2854 10.2361 10.2574 10.7507 10.7536 12.7276 12.7614 k = 0.4648 0.2684 0.3189 ( 1768 PWs) bands (ev): -8.9071 -8.8829 -8.8619 -8.8580 -8.1116 -8.0582 -8.0321 -8.0184 -7.9739 -7.9735 -4.2488 -4.2440 0.4583 0.4762 4.2436 4.2568 4.8465 4.8516 7.3968 7.3976 10.2009 10.2232 10.8113 10.8140 12.7180 12.7549 k = 0.4609 0.2661 0.3317 ( 1768 PWs) bands (ev): -8.9090 -8.8830 -8.8613 -8.8565 -8.1146 -8.0563 -8.0320 -8.0173 -7.9742 -7.9737 -4.2353 -4.2301 0.4646 0.4845 4.1345 4.1475 4.8148 4.8200 7.5079 7.5086 10.1691 10.1923 10.8789 10.8815 12.6976 12.7379 k = 0.4570 0.2639 0.3445 ( 1769 PWs) bands (ev): -8.9108 -8.8831 -8.8606 -8.8549 -8.1176 -8.0546 -8.0316 -8.0161 -7.9745 -7.9738 -4.2206 -4.2151 0.4710 0.4931 4.0254 4.0379 4.7819 4.7872 7.6142 7.6165 10.1426 10.1669 10.9531 10.9557 12.6663 12.7105 k = 0.4531 0.2616 0.3572 ( 1770 PWs) bands (ev): -8.9127 -8.8833 -8.8600 -8.8533 -8.1204 -8.0532 -8.0311 -8.0150 -7.9748 -7.9740 -4.2047 -4.1990 0.4775 0.5017 3.9172 3.9292 4.7479 4.7532 7.7144 7.7185 10.1235 10.1492 11.0332 11.0359 12.6248 12.6735 k = 0.4492 0.2594 0.3700 ( 1774 PWs) bands (ev): -8.9144 -8.8835 -8.8593 -8.8518 -8.1231 -8.0521 -8.0303 -8.0138 -7.9752 -7.9741 -4.1878 -4.1819 0.4839 0.5102 3.8112 3.8226 4.7129 4.7183 7.8067 7.8125 10.1133 10.1410 11.1186 11.1216 12.5742 12.6282 k = 0.4453 0.2571 0.3827 ( 1770 PWs) bands (ev): -8.9161 -8.8837 -8.8587 -8.8503 -8.1258 -8.0513 -8.0292 -8.0127 -7.9756 -7.9742 -4.1699 -4.1638 0.4900 0.5184 3.7080 3.7186 4.6771 4.6825 7.8892 7.8968 10.1134 10.1438 11.2087 11.2124 12.5161 12.5762 k = 0.4414 0.2548 0.3955 ( 1770 PWs) bands (ev): -8.9177 -8.8840 -8.8580 -8.8489 -8.1282 -8.0507 -8.0280 -8.0116 -7.9760 -7.9743 -4.1512 -4.1450 0.4955 0.5261 3.6084 3.6183 4.6406 4.6460 7.9606 7.9697 10.1246 10.1586 11.3030 11.3076 12.4524 12.5196 k = 0.4375 0.2526 0.4082 ( 1773 PWs) bands (ev): -8.9192 -8.8843 -8.8574 -8.8475 -8.1306 -8.0504 -8.0266 -8.0106 -7.9764 -7.9744 -4.1317 -4.1254 0.5003 0.5331 3.5131 3.5221 4.6037 4.6091 8.0200 8.0304 10.1468 10.1856 11.4009 11.4068 12.3852 12.4605 k = 0.4336 0.2503 0.4210 ( 1771 PWs) bands (ev): -8.9207 -8.8846 -8.8567 -8.8462 -8.1328 -8.0503 -8.0251 -8.0095 -7.9768 -7.9744 -4.1116 -4.1053 0.5041 0.5390 3.4227 3.4308 4.5666 4.5720 8.0668 8.0783 10.1792 10.2242 11.5014 11.5094 12.3173 12.4014 k = 0.4297 0.2481 0.4338 ( 1775 PWs) bands (ev): -8.9221 -8.8850 -8.8561 -8.8450 -8.1349 -8.0504 -8.0235 -8.0085 -7.9773 -7.9745 -4.0911 -4.0848 0.5068 0.5437 3.3378 3.3449 4.5294 4.5348 8.1015 8.1136 10.2198 10.2725 11.6035 11.6149 12.2520 12.3450 k = 0.4258 0.2458 0.4465 ( 1773 PWs) bands (ev): -8.9234 -8.8853 -8.8555 -8.8439 -8.1368 -8.0506 -8.0218 -8.0076 -7.9777 -7.9745 -4.0702 -4.0640 0.5080 0.5470 3.2588 3.2651 4.4924 4.4978 8.1248 8.1373 10.2655 10.3274 11.7053 11.7226 12.1937 12.2948 k = 0.4219 0.2436 0.4593 ( 1769 PWs) bands (ev): -8.9246 -8.8856 -8.8550 -8.8429 -8.1385 -8.0509 -8.0201 -8.0067 -7.9782 -7.9745 -4.0491 -4.0431 0.5078 0.5486 3.1864 3.1917 4.4558 4.4611 8.1380 8.1506 10.3123 10.3846 11.8029 11.8315 12.1497 12.2545 k = 0.4180 0.2413 0.4720 ( 1762 PWs) bands (ev): -8.9257 -8.8860 -8.8544 -8.8420 -8.1401 -8.0513 -8.0184 -8.0059 -7.9786 -7.9744 -4.0281 -4.0222 0.5058 0.5485 3.1208 3.1253 4.4197 4.4249 8.1426 8.1550 10.3555 10.4387 11.8871 11.9403 12.1332 12.2287 k = 0.4141 0.2391 0.4848 ( 1764 PWs) bands (ev): -8.9267 -8.8863 -8.8539 -8.8412 -8.1415 -8.0518 -8.0167 -8.0051 -7.9791 -7.9743 -4.0073 -4.0016 0.5021 0.5464 3.0625 3.0662 4.3843 4.3894 8.1402 8.1522 10.3901 10.4834 11.9436 12.0462 12.1628 12.2236 k = 0.4102 0.2368 0.4976 ( 1762 PWs) bands (ev): -8.9276 -8.8867 -8.8534 -8.8405 -8.1428 -8.0524 -8.0151 -8.0044 -7.9795 -7.9742 -3.9869 -3.9814 0.4966 0.5423 3.0118 3.0148 4.3497 4.3548 8.1322 8.1436 10.4115 10.5127 11.9787 12.1413 12.2368 12.2498 k = 0.4062 0.2345 0.5103 ( 1766 PWs) bands (ev): -8.9285 -8.8870 -8.8529 -8.8398 -8.1438 -8.0530 -8.0134 -8.0037 -7.9800 -7.9740 -3.9671 -3.9618 0.4894 0.5364 2.9688 2.9713 4.3162 4.3212 8.1200 8.1306 10.4165 10.5219 12.0184 12.2149 12.3194 12.3317 k = 0.4023 0.2323 0.5231 ( 1764 PWs) bands (ev): -8.9292 -8.8874 -8.8525 -8.8393 -8.1447 -8.0537 -8.0118 -8.0032 -7.9805 -7.9739 -3.9482 -3.9432 0.4806 0.5286 2.9337 2.9358 4.2838 4.2887 8.1048 8.1145 10.4035 10.5089 12.0769 12.2838 12.4152 12.4337 k = 0.3984 0.2300 0.5358 ( 1763 PWs) bands (ev): -8.9298 -8.8878 -8.8521 -8.8389 -8.1454 -8.0545 -8.0103 -8.0026 -7.9809 -7.9737 -3.9303 -3.9256 0.4706 0.5193 2.9064 2.9083 4.2527 4.2574 8.0875 8.0963 10.3730 10.4746 12.1566 12.3659 12.5168 12.5370 k = 0.3945 0.2278 0.5486 ( 1767 PWs) bands (ev): -8.9303 -8.8881 -8.8517 -8.8386 -8.1459 -8.0553 -8.0088 -8.0022 -7.9814 -7.9735 -3.9138 -3.9093 0.4597 0.5089 2.8869 2.8887 4.2230 4.2276 8.0690 8.0768 10.3268 10.4221 12.2548 12.4635 12.6173 12.6392 k = 0.3906 0.2255 0.5613 ( 1765 PWs) bands (ev): -8.9308 -8.8885 -8.8514 -8.8383 -8.1462 -8.0562 -8.0073 -8.0018 -7.9818 -7.9733 -3.8989 -3.8946 0.4483 0.4976 2.8750 2.8769 4.1948 4.1993 8.0500 8.0567 10.2674 10.3551 12.3660 12.5736 12.7142 12.7390 k = 0.3867 0.2233 0.5741 ( 1767 PWs) bands (ev): -8.9311 -8.8889 -8.8511 -8.8382 -8.1464 -8.0570 -8.0060 -8.0014 -7.9822 -7.9730 -3.8857 -3.8817 0.4368 0.4860 2.8704 2.8726 4.1683 4.1725 8.0310 8.0367 10.1976 10.2773 12.4833 12.6903 12.8058 12.8357 k = 0.3828 0.2210 0.5869 ( 1768 PWs) bands (ev): -8.9313 -8.8892 -8.8508 -8.8381 -8.1464 -8.0580 -8.0046 -8.0011 -7.9826 -7.9728 -3.8747 -3.8708 0.4259 0.4748 2.8728 2.8755 4.1434 4.1475 8.0126 8.0171 10.1197 10.1917 12.5972 12.8041 12.8908 12.9292 k = 0.3789 0.2188 0.5996 ( 1768 PWs) bands (ev): -8.9314 -8.8896 -8.8506 -8.8381 -8.1462 -8.0589 -8.0034 -8.0008 -7.9830 -7.9727 -3.8659 -3.8622 0.4161 0.4644 2.8819 2.8852 4.1204 4.1243 7.9950 7.9983 10.0360 10.1007 12.6955 12.8987 12.9678 13.0175 k = 0.3750 0.2165 0.6124 ( 1752 PWs) bands (ev): -8.9314 -8.8900 -8.8504 -8.8382 -8.1459 -8.0599 -8.0022 -8.0006 -7.9834 -7.9725 -3.8596 -3.8561 0.4081 0.4554 2.8972 2.9012 4.0992 4.1029 7.9786 7.9807 9.9481 10.0062 12.7644 12.9526 13.0365 13.0918 k = 0.6250-0.0722 0.4082 ( 1752 PWs) bands (ev): -8.9314 -8.8900 -8.8504 -8.8382 -8.1459 -8.0599 -8.0022 -8.0006 -7.9834 -7.9725 -3.8596 -3.8561 0.4081 0.4554 2.8972 2.9012 4.0992 4.1029 7.9786 7.9807 9.9481 10.0062 12.7644 12.9526 13.0365 13.0918 k = 0.6181-0.0842 0.4082 ( 1760 PWs) bands (ev): -8.9313 -8.8907 -8.8501 -8.8384 -8.1451 -8.0618 -8.0002 -8.0002 -7.9840 -7.9722 -3.8518 -3.8485 0.3962 0.4417 2.9327 2.9380 4.0641 4.0675 7.9507 7.9508 9.7854 9.8333 12.8569 13.0095 13.1533 13.2051 k = 0.6111-0.0962 0.4082 ( 1760 PWs) bands (ev): -8.9310 -8.8914 -8.8497 -8.8387 -8.1440 -8.0637 -7.9999 -7.9982 -7.9847 -7.9720 -3.8455 -3.8425 0.3853 0.4288 2.9740 2.9807 4.0306 4.0337 7.9211 7.9236 9.6174 9.6569 12.9538 13.0769 13.2712 13.3198 k = 0.6042-0.1083 0.4082 ( 1760 PWs) bands (ev): -8.9306 -8.8923 -8.8494 -8.8390 -8.1428 -8.0658 -7.9995 -7.9962 -7.9854 -7.9718 -3.8407 -3.8379 0.3754 0.4167 3.0207 3.0287 3.9989 4.0016 7.8921 7.8971 9.4467 9.4795 13.0552 13.1538 13.3896 13.4357 k = 0.5972-0.1203 0.4082 ( 1760 PWs) bands (ev): -8.9302 -8.8932 -8.8491 -8.8394 -8.1413 -8.0679 -7.9992 -7.9943 -7.9861 -7.9716 -3.8372 -3.8345 0.3663 0.4052 3.0722 3.0815 3.9690 3.9714 7.8637 7.8713 9.2756 9.3033 13.1608 13.2388 13.5079 13.5523 k = 0.5903-0.1323 0.4082 ( 1756 PWs) bands (ev): -8.9296 -8.8942 -8.8488 -8.8398 -8.1397 -8.0701 -7.9988 -7.9924 -7.9868 -7.9714 -3.8348 -3.8323 0.3579 0.3943 3.1281 3.1384 3.9409 3.9429 7.8359 7.8462 9.1063 9.1303 13.2701 13.3303 13.6256 13.6692 k = 0.5833-0.1443 0.4082 ( 1764 PWs) bands (ev): -8.9289 -8.8953 -8.8485 -8.8402 -8.1378 -8.0725 -7.9985 -7.9906 -7.9874 -7.9713 -3.8334 -3.8311 0.3502 0.3839 3.1875 3.1987 3.9147 3.9164 7.8086 7.8218 8.9406 8.9622 13.3824 13.4271 13.7422 13.7856 k = 0.5764-0.1564 0.4082 ( 1770 PWs) bands (ev): -8.9280 -8.8965 -8.8482 -8.8407 -8.1358 -8.0749 -7.9981 -7.9889 -7.9881 -7.9713 -3.8327 -3.8306 0.3431 0.3741 3.2496 3.2615 3.8905 3.8918 7.7816 7.7980 8.7804 8.8007 13.4971 13.5279 13.8568 13.9008 k = 0.5694-0.1684 0.4082 ( 1766 PWs) bands (ev): -8.9271 -8.8978 -8.8479 -8.8411 -8.1337 -8.0774 -7.9978 -7.9888 -7.9871 -7.9712 -3.8326 -3.8307 0.3366 0.3649 3.3134 3.3257 3.8683 3.8691 7.7548 7.7745 8.6276 8.6477 13.6135 13.6317 13.9687 14.0141 k = 0.5625-0.1804 0.4082 ( 1766 PWs) bands (ev): -8.9261 -8.8991 -8.8477 -8.8415 -8.1314 -8.0800 -7.9974 -7.9894 -7.9855 -7.9713 -3.8331 -3.8313 0.3308 0.3563 3.3778 3.3902 3.8481 3.8485 7.7278 7.7510 8.4841 8.5049 13.7307 13.7372 14.0769 14.1244 k = 0.5556-0.1925 0.4082 ( 1756 PWs) bands (ev): -8.9250 -8.9006 -8.8474 -8.8420 -8.1289 -8.0827 -7.9971 -7.9900 -7.9839 -7.9714 -3.8338 -3.8322 0.3256 0.3483 3.4416 3.4537 3.8300 3.8300 7.7002 7.7268 8.3521 8.3744 13.8435 13.8479 14.1801 14.2309 k = 0.5486-0.2045 0.4082 ( 1756 PWs) bands (ev): -8.9238 -8.9020 -8.8471 -8.8424 -8.1264 -8.0855 -7.9968 -7.9906 -7.9825 -7.9715 -3.8347 -3.8333 0.3211 0.3409 3.5035 3.5148 3.8134 3.8140 7.6714 7.7012 8.2340 8.2581 13.9494 13.9641 14.2769 14.3321 k = 0.5417-0.2165 0.4082 ( 1760 PWs) bands (ev): -8.9225 -8.9036 -8.8468 -8.8428 -8.1237 -8.0883 -7.9964 -7.9912 -7.9811 -7.9718 -3.8357 -3.8345 0.3173 0.3343 3.5619 3.5721 3.7990 3.8002 7.6413 7.6731 8.1325 8.1580 14.0537 14.0780 14.3656 14.4269 k = 0.5347-0.2285 0.4082 ( 1760 PWs) bands (ev): -8.9211 -8.9052 -8.8465 -8.8432 -8.1209 -8.0912 -7.9961 -7.9917 -7.9798 -7.9721 -3.8368 -3.8357 0.3142 0.3284 3.6155 3.6239 3.7867 3.7886 7.6102 7.6421 8.0498 8.0753 14.1552 14.1882 14.4441 14.5138 k = 0.5278-0.2406 0.4082 ( 1760 PWs) bands (ev): -8.9197 -8.9068 -8.8462 -8.8436 -8.1181 -8.0942 -7.9957 -7.9922 -7.9786 -7.9724 -3.8377 -3.8368 0.3119 0.3232 3.6625 3.6685 3.7764 3.7793 7.5794 7.6088 7.9869 8.0104 14.2524 14.2926 14.5099 14.5911 k = 0.5208-0.2526 0.4082 ( 1760 PWs) bands (ev): -8.9182 -8.9084 -8.8459 -8.8440 -8.1152 -8.0971 -7.9953 -7.9927 -7.9775 -7.9729 -3.8385 -3.8378 0.3104 0.3189 3.7016 3.7044 3.7683 3.7725 7.5514 7.5756 7.9430 7.9623 14.3437 14.3886 14.5602 14.6495 k = 0.5139-0.2646 0.4082 ( 1764 PWs) bands (ev): -8.9166 -8.9101 -8.8456 -8.8443 -8.1122 -8.1001 -7.9949 -7.9932 -7.9765 -7.9734 -3.8390 -3.8386 0.3097 0.3154 3.7301 3.7312 3.7622 3.7682 7.5296 7.5466 7.9154 7.9290 14.4272 14.4722 14.5919 14.6447 k = 0.5069-0.2766 0.4082 ( 1764 PWs) bands (ev): -8.9150 -8.9117 -8.8453 -8.8447 -8.1092 -8.1032 -7.9945 -7.9937 -7.9756 -7.9741 -3.8393 -3.8391 0.3099 0.3127 3.7449 3.7497 3.7588 3.7662 7.5169 7.5256 7.9016 7.9085 14.5007 14.5376 14.6014 14.6145 k = 0.5000-0.2887 0.4082 ( 1772 PWs) bands (ev): -8.9134 -8.9134 -8.8450 -8.8450 -8.1062 -8.1062 -7.9941 -7.9941 -7.9748 -7.9748 -3.8394 -3.8394 0.3108 0.3108 3.7513 3.7513 3.7633 3.7633 7.5153 7.5153 7.8995 7.8995 14.5582 14.5582 14.5892 14.5892 Writing output data file InAs.save init_run : 1.44s CPU 12.99s WALL ( 1 calls) electrons : 127.81s CPU 132.27s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.20s CPU 1.35s WALL ( 1 calls) Called by electrons: c_bands : 127.79s CPU 131.99s WALL ( 1 calls) v_of_rho : 0.04s CPU 0.82s WALL ( 1 calls) v_h : 0.00s CPU 0.04s WALL ( 1 calls) v_xc : 0.03s CPU 0.45s WALL ( 1 calls) newd : 0.25s CPU 0.46s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.05s WALL ( 339 calls) cegterg : 99.20s CPU 100.20s WALL ( 507 calls) Called by sum_band: Called by *egterg: h_psi : 52.88s CPU 56.71s WALL ( 7961 calls) s_psi : 2.67s CPU 3.14s WALL ( 7961 calls) g_psi : 0.06s CPU 0.12s WALL ( 7115 calls) cdiaghg : 30.02s CPU 28.90s WALL ( 7454 calls) cegterg:over : 8.87s CPU 7.46s WALL ( 7115 calls) cegterg:upda : 0.34s CPU 1.13s WALL ( 7115 calls) cegterg:last : 0.39s CPU 0.91s WALL ( 1524 calls) Called by h_psi: h_psi:vloc : 46.09s CPU 49.77s WALL ( 7961 calls) h_psi:vnl : 6.76s CPU 6.85s WALL ( 7961 calls) add_vuspsi : 0.89s CPU 2.18s WALL ( 7961 calls) General routines calbec : 5.84s CPU 4.55s WALL ( 7961 calls) fft : 0.16s CPU 1.10s WALL ( 19 calls) ffts : 0.01s CPU 0.09s WALL ( 4 calls) fftw : 44.10s CPU 47.64s WALL ( 472076 calls) interpolate : 0.04s CPU 0.13s WALL ( 4 calls) davcio : 0.01s CPU 1.32s WALL ( 678 calls) Parallel routines fft_scatter : 30.51s CPU 32.72s WALL ( 472099 calls) PWSCF : 2m37.14s CPU 4m 9.64s WALL This run was terminated on: 8:25:38 26Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=