Program PWSCF v.5.4.0 starts on 10Feb2017 at 21:14:27 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./LiMgAs.save/ file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 54 54 15 1575 1575 232 Max 55 55 16 1579 1579 235 Sum 1945 1945 547 56737 56737 8393 bravais-lattice index = 14 lattice parameter (alat) = 8.2713 a.u. unit-cell volume = 400.1368 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.271314 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Li 3.00 6.94100 Li( 1.00) Mg 10.00 24.30500 Mg( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 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 0.1568627), 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 0.2058823), 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 0.3431372), 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 0.4313725), 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 0.6538461), 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 0.2211538 0.7211538), 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 0.0454545 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 0.0795454 0.0795454), 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 0.1704545 0.1704545), 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 0.2045454 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 0.2954545), 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 0.4545454 0.4545454), 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 0.5117187), 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 0.5429687), wk = 0.0029499 k( 211) = ( 0.5468750 0.4062500 0.5468750), wk = 0.0029499 k( 212) = ( 0.5507812 0.3984375 0.5507812), wk = 0.0029499 k( 213) = ( 0.5546875 0.3906250 0.5546875), wk = 0.0029499 k( 214) = ( 0.5585938 0.3828125 0.5585937), 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 0.5820312), 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 0.6054687), 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 0.6210937), 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 0.4960937 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 0.4804687 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 0.4648437 0.5703125), wk = 0.0029499 k( 298) = ( 0.4609375 0.4609375 0.5781250), wk = 0.0029499 k( 299) = ( 0.4570312 0.4570312 0.5859375), wk = 0.0029499 k( 300) = ( 0.4531250 0.4531250 0.5937500), wk = 0.0029499 k( 301) = ( 0.4492188 0.4492187 0.6015625), wk = 0.0029499 k( 302) = ( 0.4453125 0.4453125 0.6093750), wk = 0.0029499 k( 303) = ( 0.4414062 0.4414062 0.6171875), wk = 0.0029499 k( 304) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0029499 k( 305) = ( 0.4335938 0.4335937 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 0.4179687 0.6640625), wk = 0.0029499 k( 310) = ( 0.4140625 0.4140625 0.6718750), wk = 0.0029499 k( 311) = ( 0.4101562 0.4101562 0.6796875), wk = 0.0029499 k( 312) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0029499 k( 313) = ( 0.4023438 0.4023437 0.6953125), wk = 0.0029499 k( 314) = ( 0.3984375 0.3984375 0.7031250), wk = 0.0029499 k( 315) = ( 0.3945312 0.3945312 0.7109375), wk = 0.0029499 k( 316) = ( 0.3906250 0.3906250 0.7187500), wk = 0.0029499 k( 317) = ( 0.3867188 0.3867187 0.7265625), wk = 0.0029499 k( 318) = ( 0.3828125 0.3828125 0.7343750), wk = 0.0029499 k( 319) = ( 0.3789062 0.3789062 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: 56737 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 406, 26) NL pseudopotentials 0.13 Mb ( 203, 42) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1577) G-vector shells 0.00 Mb ( 413) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.64 Mb ( 406, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.03 Mb ( 42, 2, 26) Check: negative/imaginary core charge= -0.000008 0.000000 The potential is recalculated from file : ./LiMgAs.save/charge-density.dat Starting wfc are 28 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.8 secs Computing kpt #: 2 total cpu time spent up to now is 2.1 secs Computing kpt #: 3 total cpu time spent up to now is 2.4 secs Computing kpt #: 4 total cpu time spent up to now is 2.6 secs Computing kpt #: 5 total cpu time spent up to now is 3.0 secs Computing kpt #: 6 total cpu time spent up to now is 3.2 secs Computing kpt #: 7 total cpu time spent up to now is 3.6 secs Computing kpt #: 8 total cpu time spent up to now is 3.9 secs Computing kpt #: 9 total cpu time spent up to now is 4.2 secs Computing kpt #: 10 total cpu time spent up to now is 4.4 secs Computing kpt #: 11 total cpu time spent up to now is 4.7 secs Computing kpt #: 12 total cpu time spent up to now is 5.0 secs Computing kpt #: 13 total cpu time spent up to now is 5.2 secs Computing kpt #: 14 total cpu time spent up to now is 5.6 secs Computing kpt #: 15 total cpu time spent up to now is 5.9 secs Computing kpt #: 16 total cpu time spent up to now is 6.2 secs Computing kpt #: 17 total cpu time spent up to now is 6.5 secs Computing kpt #: 18 total cpu time spent up to now is 6.8 secs Computing kpt #: 19 total cpu time spent up to now is 7.1 secs Computing kpt #: 20 total cpu time spent up to now is 7.4 secs Computing kpt #: 21 total cpu time spent up to now is 7.7 secs Computing kpt #: 22 total cpu time spent up to now is 8.0 secs Computing kpt #: 23 total cpu time spent up to now is 8.4 secs Computing kpt #: 24 total cpu time spent up to now is 8.7 secs Computing kpt #: 25 total cpu time spent up to now is 9.0 secs Computing kpt #: 26 total cpu time spent up to now is 9.4 secs Computing kpt #: 27 total cpu time spent up to now is 9.8 secs Computing kpt #: 28 total cpu time spent up to now is 10.1 secs Computing kpt #: 29 total cpu time spent up to now is 10.4 secs Computing kpt #: 30 total cpu time spent up to now is 10.8 secs Computing kpt #: 31 total cpu time spent up to now is 11.1 secs Computing kpt #: 32 total cpu time spent up to now is 11.4 secs Computing kpt #: 33 total cpu time spent up to now is 11.8 secs Computing kpt #: 34 total cpu time spent up to now is 12.1 secs Computing kpt #: 35 total cpu time spent up to now is 12.5 secs Computing kpt #: 36 total cpu time spent up to now is 12.8 secs Computing kpt #: 37 total cpu time spent up to now is 13.1 secs Computing kpt #: 38 total cpu time spent up to now is 13.4 secs Computing kpt #: 39 total cpu time spent up to now is 13.8 secs Computing kpt #: 40 total cpu time spent up to now is 14.1 secs Computing kpt #: 41 total cpu time spent up to now is 14.5 secs Computing kpt #: 42 total cpu time spent up to now is 14.8 secs Computing kpt #: 43 total cpu time spent up to now is 15.1 secs Computing kpt #: 44 total cpu time spent up to now is 15.4 secs Computing kpt #: 45 total cpu time spent up to now is 15.8 secs Computing kpt #: 46 total cpu time spent up to now is 16.1 secs Computing kpt #: 47 total cpu time spent up to now is 16.4 secs Computing kpt #: 48 total cpu time spent up to now is 16.7 secs Computing kpt #: 49 total cpu time spent up to now is 17.0 secs Computing kpt #: 50 total cpu time spent up to now is 17.4 secs Computing kpt #: 51 total cpu time spent up to now is 17.8 secs Computing kpt #: 52 total cpu time spent up to now is 18.3 secs Computing kpt #: 53 total cpu time spent up to now is 18.6 secs Computing kpt #: 54 total cpu time spent up to now is 19.0 secs Computing kpt #: 55 total cpu time spent up to now is 19.4 secs Computing kpt #: 56 total cpu time spent up to now is 19.8 secs Computing kpt #: 57 total cpu time spent up to now is 20.1 secs Computing kpt #: 58 total cpu time spent up to now is 20.6 secs Computing kpt #: 59 total cpu time spent up to now is 20.9 secs Computing kpt #: 60 total cpu time spent up to now is 21.3 secs Computing kpt #: 61 total cpu time spent up to now is 21.7 secs Computing kpt #: 62 total cpu time spent up to now is 22.1 secs Computing kpt #: 63 total cpu time spent up to now is 22.4 secs Computing kpt #: 64 total cpu time spent up to now is 22.8 secs Computing kpt #: 65 total cpu time spent up to now is 23.2 secs Computing kpt #: 66 total cpu time spent up to now is 23.5 secs Computing kpt #: 67 total cpu time spent up to now is 23.8 secs Computing kpt #: 68 total cpu time spent up to now is 24.1 secs Computing kpt #: 69 total cpu time spent up to now is 24.3 secs Computing kpt #: 70 total cpu time spent up to now is 24.6 secs Computing kpt #: 71 total cpu time spent up to now is 24.9 secs Computing kpt #: 72 total cpu time spent up to now is 25.2 secs Computing kpt #: 73 total cpu time spent up to now is 25.4 secs Computing kpt #: 74 total cpu time spent up to now is 25.8 secs Computing kpt #: 75 total cpu time spent up to now is 26.1 secs Computing kpt #: 76 total cpu time spent up to now is 26.4 secs Computing kpt #: 77 total cpu time spent up to now is 26.7 secs Computing kpt #: 78 total cpu time spent up to now is 27.0 secs Computing kpt #: 79 total cpu time spent up to now is 27.3 secs Computing kpt #: 80 total cpu time spent up to now is 27.5 secs Computing kpt #: 81 total cpu time spent up to now is 27.8 secs Computing kpt #: 82 total cpu time spent up to now is 28.1 secs Computing kpt #: 83 total cpu time spent up to now is 28.4 secs Computing kpt #: 84 total cpu time spent up to now is 28.7 secs Computing kpt #: 85 total cpu time spent up to now is 29.0 secs Computing kpt #: 86 total cpu time spent up to now is 29.3 secs Computing kpt #: 87 total cpu time spent up to now is 29.6 secs Computing kpt #: 88 total cpu time spent up to now is 29.9 secs Computing kpt #: 89 total cpu time spent up to now is 30.6 secs Computing kpt #: 90 total cpu time spent up to now is 30.9 secs Computing kpt #: 91 total cpu time spent up to now is 31.3 secs Computing kpt #: 92 total cpu time spent up to now is 31.6 secs Computing kpt #: 93 total cpu time spent up to now is 31.9 secs Computing kpt #: 94 total cpu time spent up to now is 32.2 secs Computing kpt #: 95 total cpu time spent up to now is 32.6 secs Computing kpt #: 96 total cpu time spent up to now is 33.1 secs Computing kpt #: 97 total cpu time spent up to now is 33.4 secs Computing kpt #: 98 total cpu time spent up to now is 33.7 secs Computing kpt #: 99 total cpu time spent up to now is 34.0 secs Computing kpt #: 100 total cpu time spent up to now is 34.3 secs Computing kpt #: 101 total cpu time spent up to now is 34.6 secs Computing kpt #: 102 total cpu time spent up to now is 34.9 secs Computing kpt #: 103 total cpu time spent up to now is 35.2 secs Computing kpt #: 104 total cpu time spent up to now is 35.5 secs Computing kpt #: 105 total cpu time spent up to now is 35.8 secs Computing kpt #: 106 total cpu time spent up to now is 36.2 secs Computing kpt #: 107 total cpu time spent up to now is 36.5 secs Computing kpt #: 108 total cpu time spent up to now is 36.9 secs Computing kpt #: 109 total cpu time spent up to now is 37.2 secs Computing kpt #: 110 total cpu time spent up to now is 37.5 secs Computing kpt #: 111 total cpu time spent up to now is 37.8 secs Computing kpt #: 112 total cpu time spent up to now is 38.1 secs Computing kpt #: 113 total cpu time spent up to now is 38.4 secs Computing kpt #: 114 total cpu time spent up to now is 38.8 secs Computing kpt #: 115 total cpu time spent up to now is 39.2 secs Computing kpt #: 116 total cpu time spent up to now is 39.6 secs Computing kpt #: 117 total cpu time spent up to now is 39.9 secs Computing kpt #: 118 total cpu time spent up to now is 40.2 secs Computing kpt #: 119 total cpu time spent up to now is 40.6 secs Computing kpt #: 120 total cpu time spent up to now is 40.9 secs Computing kpt #: 121 total cpu time spent up to now is 41.2 secs Computing kpt #: 122 total cpu time spent up to now is 41.5 secs Computing kpt #: 123 total cpu time spent up to now is 41.8 secs Computing kpt #: 124 total cpu time spent up to now is 42.1 secs Computing kpt #: 125 total cpu time spent up to now is 42.4 secs Computing kpt #: 126 total cpu time spent up to now is 42.8 secs Computing kpt #: 127 total cpu time spent up to now is 43.1 secs Computing kpt #: 128 total cpu time spent up to now is 43.4 secs Computing kpt #: 129 total cpu time spent up to now is 43.6 secs Computing kpt #: 130 total cpu time spent up to now is 44.0 secs Computing kpt #: 131 total cpu time spent up to now is 44.3 secs Computing kpt #: 132 total cpu time spent up to now is 44.7 secs Computing kpt #: 133 total cpu time spent up to now is 45.0 secs Computing kpt #: 134 total cpu time spent up to now is 45.3 secs Computing kpt #: 135 total cpu time spent up to now is 45.6 secs Computing kpt #: 136 total cpu time spent up to now is 45.9 secs Computing kpt #: 137 total cpu time spent up to now is 46.2 secs Computing kpt #: 138 total cpu time spent up to now is 46.6 secs Computing kpt #: 139 total cpu time spent up to now is 46.9 secs Computing kpt #: 140 total cpu time spent up to now is 47.2 secs Computing kpt #: 141 total cpu time spent up to now is 47.5 secs Computing kpt #: 142 total cpu time spent up to now is 47.8 secs Computing kpt #: 143 total cpu time spent up to now is 48.1 secs Computing kpt #: 144 total cpu time spent up to now is 48.4 secs Computing kpt #: 145 total cpu time spent up to now is 48.7 secs Computing kpt #: 146 total cpu time spent up to now is 49.0 secs Computing kpt #: 147 total cpu time spent up to now is 49.2 secs Computing kpt #: 148 total cpu time spent up to now is 49.5 secs Computing kpt #: 149 total cpu time spent up to now is 49.7 secs Computing kpt #: 150 total cpu time spent up to now is 50.0 secs Computing kpt #: 151 total cpu time spent up to now is 50.3 secs Computing kpt #: 152 total cpu time spent up to now is 50.6 secs Computing kpt #: 153 total cpu time spent up to now is 50.9 secs Computing kpt #: 154 total cpu time spent up to now is 51.2 secs Computing kpt #: 155 total cpu time spent up to now is 51.5 secs Computing kpt #: 156 total cpu time spent up to now is 51.8 secs Computing kpt #: 157 total cpu time spent up to now is 52.0 secs Computing kpt #: 158 total cpu time spent up to now is 52.3 secs Computing kpt #: 159 total cpu time spent up to now is 52.6 secs Computing kpt #: 160 total cpu time spent up to now is 52.9 secs Computing kpt #: 161 total cpu time spent up to now is 53.2 secs Computing kpt #: 162 total cpu time spent up to now is 53.5 secs Computing kpt #: 163 total cpu time spent up to now is 53.8 secs Computing kpt #: 164 total cpu time spent up to now is 54.1 secs Computing kpt #: 165 total cpu time spent up to now is 54.4 secs Computing kpt #: 166 total cpu time spent up to now is 54.7 secs Computing kpt #: 167 total cpu time spent up to now is 55.0 secs Computing kpt #: 168 total cpu time spent up to now is 55.3 secs Computing kpt #: 169 total cpu time spent up to now is 55.6 secs Computing kpt #: 170 total cpu time spent up to now is 55.9 secs Computing kpt #: 171 total cpu time spent up to now is 56.1 secs Computing kpt #: 172 total cpu time spent up to now is 56.5 secs Computing kpt #: 173 total cpu time spent up to now is 56.7 secs Computing kpt #: 174 total cpu time spent up to now is 57.1 secs Computing kpt #: 175 total cpu time spent up to now is 57.4 secs Computing kpt #: 176 total cpu time spent up to now is 57.7 secs Computing kpt #: 177 total cpu time spent up to now is 58.0 secs Computing kpt #: 178 total cpu time spent up to now is 58.3 secs Computing kpt #: 179 total cpu time spent up to now is 58.6 secs Computing kpt #: 180 total cpu time spent up to now is 58.9 secs Computing kpt #: 181 total cpu time spent up to now is 59.2 secs Computing kpt #: 182 total cpu time spent up to now is 59.5 secs Computing kpt #: 183 total cpu time spent up to now is 59.8 secs Computing kpt #: 184 total cpu time spent up to now is 60.2 secs Computing kpt #: 185 total cpu time spent up to now is 60.6 secs Computing kpt #: 186 total cpu time spent up to now is 60.9 secs Computing kpt #: 187 total cpu time spent up to now is 61.2 secs Computing kpt #: 188 total cpu time spent up to now is 61.5 secs Computing kpt #: 189 total cpu time spent up to now is 61.9 secs Computing kpt #: 190 total cpu time spent up to now is 62.1 secs Computing kpt #: 191 total cpu time spent up to now is 62.5 secs Computing kpt #: 192 total cpu time spent up to now is 62.7 secs Computing kpt #: 193 total cpu time spent up to now is 63.0 secs Computing kpt #: 194 total cpu time spent up to now is 63.3 secs Computing kpt #: 195 total cpu time spent up to now is 63.6 secs Computing kpt #: 196 total cpu time spent up to now is 63.9 secs Computing kpt #: 197 total cpu time spent up to now is 64.1 secs Computing kpt #: 198 total cpu time spent up to now is 64.5 secs Computing kpt #: 199 total cpu time spent up to now is 64.7 secs Computing kpt #: 200 total cpu time spent up to now is 65.0 secs Computing kpt #: 201 total cpu time spent up to now is 65.4 secs Computing kpt #: 202 total cpu time spent up to now is 65.7 secs Computing kpt #: 203 total cpu time spent up to now is 66.0 secs Computing kpt #: 204 total cpu time spent up to now is 66.2 secs Computing kpt #: 205 total cpu time spent up to now is 66.5 secs Computing kpt #: 206 total cpu time spent up to now is 66.9 secs Computing kpt #: 207 total cpu time spent up to now is 67.3 secs Computing kpt #: 208 total cpu time spent up to now is 67.6 secs Computing kpt #: 209 total cpu time spent up to now is 68.0 secs Computing kpt #: 210 total cpu time spent up to now is 68.3 secs Computing kpt #: 211 total cpu time spent up to now is 68.6 secs Computing kpt #: 212 total cpu time spent up to now is 68.8 secs Computing kpt #: 213 total cpu time spent up to now is 69.1 secs Computing kpt #: 214 total cpu time spent up to now is 69.4 secs Computing kpt #: 215 total cpu time spent up to now is 69.8 secs Computing kpt #: 216 total cpu time spent up to now is 70.1 secs Computing kpt #: 217 total cpu time spent up to now is 70.4 secs Computing kpt #: 218 total cpu time spent up to now is 70.8 secs Computing kpt #: 219 total cpu time spent up to now is 71.1 secs Computing kpt #: 220 total cpu time spent up to now is 71.6 secs Computing kpt #: 221 total cpu time spent up to now is 71.9 secs Computing kpt #: 222 total cpu time spent up to now is 72.2 secs Computing kpt #: 223 total cpu time spent up to now is 72.6 secs Computing kpt #: 224 total cpu time spent up to now is 72.8 secs Computing kpt #: 225 total cpu time spent up to now is 73.2 secs Computing kpt #: 226 total cpu time spent up to now is 73.4 secs Computing kpt #: 227 total cpu time spent up to now is 73.8 secs Computing kpt #: 228 total cpu time spent up to now is 74.2 secs Computing kpt #: 229 total cpu time spent up to now is 74.6 secs Computing kpt #: 230 total cpu time spent up to now is 74.9 secs Computing kpt #: 231 total cpu time spent up to now is 75.2 secs Computing kpt #: 232 total cpu time spent up to now is 75.6 secs Computing kpt #: 233 total cpu time spent up to now is 75.9 secs Computing kpt #: 234 total cpu time spent up to now is 76.2 secs Computing kpt #: 235 total cpu time spent up to now is 76.7 secs Computing kpt #: 236 total cpu time spent up to now is 77.0 secs Computing kpt #: 237 total cpu time spent up to now is 77.4 secs Computing kpt #: 238 total cpu time spent up to now is 77.7 secs Computing kpt #: 239 total cpu time spent up to now is 78.0 secs Computing kpt #: 240 total cpu time spent up to now is 78.3 secs Computing kpt #: 241 total cpu time spent up to now is 78.6 secs Computing kpt #: 242 total cpu time spent up to now is 79.0 secs Computing kpt #: 243 total cpu time spent up to now is 79.3 secs Computing kpt #: 244 total cpu time spent up to now is 79.5 secs Computing kpt #: 245 total cpu time spent up to now is 79.8 secs Computing kpt #: 246 total cpu time spent up to now is 80.1 secs Computing kpt #: 247 total cpu time spent up to now is 80.4 secs Computing kpt #: 248 total cpu time spent up to now is 80.7 secs Computing kpt #: 249 total cpu time spent up to now is 81.0 secs Computing kpt #: 250 total cpu time spent up to now is 81.3 secs Computing kpt #: 251 total cpu time spent up to now is 81.6 secs Computing kpt #: 252 total cpu time spent up to now is 81.9 secs Computing kpt #: 253 total cpu time spent up to now is 82.1 secs Computing kpt #: 254 total cpu time spent up to now is 82.4 secs Computing kpt #: 255 total cpu time spent up to now is 82.8 secs Computing kpt #: 256 total cpu time spent up to now is 83.1 secs Computing kpt #: 257 total cpu time spent up to now is 83.3 secs Computing kpt #: 258 total cpu time spent up to now is 83.6 secs Computing kpt #: 259 total cpu time spent up to now is 83.9 secs Computing kpt #: 260 total cpu time spent up to now is 84.2 secs Computing kpt #: 261 total cpu time spent up to now is 84.5 secs Computing kpt #: 262 total cpu time spent up to now is 84.9 secs Computing kpt #: 263 total cpu time spent up to now is 85.2 secs Computing kpt #: 264 total cpu time spent up to now is 85.5 secs Computing kpt #: 265 total cpu time spent up to now is 85.8 secs Computing kpt #: 266 total cpu time spent up to now is 86.2 secs Computing kpt #: 267 total cpu time spent up to now is 86.5 secs Computing kpt #: 268 total cpu time spent up to now is 86.8 secs Computing kpt #: 269 total cpu time spent up to now is 87.2 secs Computing kpt #: 270 total cpu time spent up to now is 87.5 secs Computing kpt #: 271 total cpu time spent up to now is 87.8 secs Computing kpt #: 272 total cpu time spent up to now is 88.1 secs Computing kpt #: 273 total cpu time spent up to now is 88.4 secs Computing kpt #: 274 total cpu time spent up to now is 88.7 secs Computing kpt #: 275 total cpu time spent up to now is 89.0 secs Computing kpt #: 276 total cpu time spent up to now is 89.3 secs Computing kpt #: 277 total cpu time spent up to now is 89.7 secs Computing kpt #: 278 total cpu time spent up to now is 89.9 secs Computing kpt #: 279 total cpu time spent up to now is 90.2 secs Computing kpt #: 280 total cpu time spent up to now is 90.6 secs Computing kpt #: 281 total cpu time spent up to now is 90.9 secs Computing kpt #: 282 total cpu time spent up to now is 91.2 secs Computing kpt #: 283 total cpu time spent up to now is 91.5 secs Computing kpt #: 284 total cpu time spent up to now is 91.8 secs Computing kpt #: 285 total cpu time spent up to now is 92.1 secs Computing kpt #: 286 total cpu time spent up to now is 92.5 secs Computing kpt #: 287 total cpu time spent up to now is 92.8 secs Computing kpt #: 288 total cpu time spent up to now is 93.1 secs Computing kpt #: 289 total cpu time spent up to now is 93.3 secs Computing kpt #: 290 total cpu time spent up to now is 93.6 secs Computing kpt #: 291 total cpu time spent up to now is 94.0 secs Computing kpt #: 292 total cpu time spent up to now is 94.3 secs Computing kpt #: 293 total cpu time spent up to now is 94.6 secs Computing kpt #: 294 total cpu time spent up to now is 94.9 secs Computing kpt #: 295 total cpu time spent up to now is 95.2 secs Computing kpt #: 296 total cpu time spent up to now is 95.5 secs Computing kpt #: 297 total cpu time spent up to now is 95.8 secs Computing kpt #: 298 total cpu time spent up to now is 96.2 secs Computing kpt #: 299 total cpu time spent up to now is 96.5 secs Computing kpt #: 300 total cpu time spent up to now is 96.8 secs Computing kpt #: 301 total cpu time spent up to now is 97.1 secs Computing kpt #: 302 total cpu time spent up to now is 97.5 secs Computing kpt #: 303 total cpu time spent up to now is 97.8 secs Computing kpt #: 304 total cpu time spent up to now is 98.2 secs Computing kpt #: 305 total cpu time spent up to now is 98.5 secs Computing kpt #: 306 total cpu time spent up to now is 98.8 secs Computing kpt #: 307 total cpu time spent up to now is 99.2 secs Computing kpt #: 308 total cpu time spent up to now is 99.4 secs Computing kpt #: 309 total cpu time spent up to now is 99.8 secs Computing kpt #: 310 total cpu time spent up to now is 100.2 secs Computing kpt #: 311 total cpu time spent up to now is 100.5 secs Computing kpt #: 312 total cpu time spent up to now is 100.8 secs Computing kpt #: 313 total cpu time spent up to now is 101.2 secs Computing kpt #: 314 total cpu time spent up to now is 101.5 secs Computing kpt #: 315 total cpu time spent up to now is 101.9 secs Computing kpt #: 316 total cpu time spent up to now is 102.2 secs Computing kpt #: 317 total cpu time spent up to now is 102.5 secs Computing kpt #: 318 total cpu time spent up to now is 102.9 secs Computing kpt #: 319 total cpu time spent up to now is 103.2 secs Computing kpt #: 320 total cpu time spent up to now is 103.5 secs Computing kpt #: 321 total cpu time spent up to now is 103.8 secs Computing kpt #: 322 total cpu time spent up to now is 104.1 secs Computing kpt #: 323 total cpu time spent up to now is 104.5 secs Computing kpt #: 324 total cpu time spent up to now is 104.8 secs Computing kpt #: 325 total cpu time spent up to now is 105.2 secs Computing kpt #: 326 total cpu time spent up to now is 105.5 secs Computing kpt #: 327 total cpu time spent up to now is 105.8 secs Computing kpt #: 328 total cpu time spent up to now is 106.2 secs Computing kpt #: 329 total cpu time spent up to now is 106.7 secs Computing kpt #: 330 total cpu time spent up to now is 107.0 secs Computing kpt #: 331 total cpu time spent up to now is 107.3 secs Computing kpt #: 332 total cpu time spent up to now is 107.7 secs Computing kpt #: 333 total cpu time spent up to now is 108.0 secs Computing kpt #: 334 total cpu time spent up to now is 108.4 secs Computing kpt #: 335 total cpu time spent up to now is 108.7 secs Computing kpt #: 336 total cpu time spent up to now is 109.1 secs Computing kpt #: 337 total cpu time spent up to now is 109.5 secs Computing kpt #: 338 total cpu time spent up to now is 109.9 secs Computing kpt #: 339 total cpu time spent up to now is 110.2 secs ethr = 5.56E-08, avg # of iterations = 14.9 total cpu time spent up to now is 110.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 7119 PWs) bands (ev): -71.0641 -71.0641 -41.2931 -41.2931 -38.0188 -38.0188 -37.7308 -37.7308 -37.7308 -37.7308 -6.1002 -6.1002 4.0696 4.0696 4.3464 4.3464 4.3464 4.3464 5.9114 5.9114 8.3707 8.3707 8.3819 8.3819 8.3819 8.3819 k = 0.0098-0.0057 0.0080 ( 7119 PWs) bands (ev): -71.0641 -71.0641 -41.2931 -41.2931 -38.0188 -38.0188 -37.7308 -37.7308 -37.7308 -37.7308 -6.0995 -6.0995 4.0647 4.0647 4.3378 4.3378 4.3435 4.3435 5.9230 5.9230 8.3727 8.3727 8.3834 8.3834 8.3861 8.3861 k = 0.0196-0.0113 0.0160 ( 7095 PWs) bands (ev): -71.0641 -71.0641 -41.2931 -41.2931 -38.0188 -38.0188 -37.7308 -37.7308 -37.7308 -37.7308 -6.0972 -6.0972 4.0496 4.0496 4.3134 4.3134 4.3351 4.3351 5.9570 5.9570 8.3731 8.3731 8.3935 8.3935 8.3987 8.3987 k = 0.0294-0.0170 0.0240 ( 7083 PWs) bands (ev): -71.0641 -71.0641 -41.2931 -41.2931 -38.0188 -38.0188 -37.7308 -37.7308 -37.7308 -37.7308 -6.0935 -6.0935 4.0236 4.0236 4.2767 4.2767 4.3211 4.3211 6.0108 6.0108 8.3695 8.3695 8.4146 8.4146 8.4195 8.4195 k = 0.0392-0.0226 0.0320 ( 7059 PWs) bands (ev): -71.0641 -71.0641 -41.2931 -41.2931 -38.0188 -38.0188 -37.7308 -37.7308 -37.7308 -37.7308 -6.0883 -6.0883 3.9852 3.9852 4.2323 4.2323 4.3018 4.3018 6.0809 6.0809 8.3638 8.3638 8.4447 8.4447 8.4485 8.4485 k = 0.0490-0.0283 0.0400 ( 7055 PWs) bands (ev): -71.0641 -71.0641 -41.2931 -41.2931 -38.0188 -38.0188 -37.7308 -37.7308 -37.7308 -37.7308 -6.0815 -6.0815 3.9334 3.9334 4.1849 4.1849 4.2776 4.2776 6.1639 6.1639 8.3564 8.3564 8.4830 8.4830 8.4852 8.4852 k = 0.0588-0.0340 0.0480 ( 7055 PWs) bands (ev): -71.0641 -71.0641 -41.2931 -41.2931 -38.0188 -38.0188 -37.7308 -37.7308 -37.7308 -37.7308 -6.0734 -6.0734 3.8683 3.8683 4.1373 4.1373 4.2487 4.2487 6.2565 6.2565 8.3475 8.3475 8.5290 8.5290 8.5297 8.5297 k = 0.0686-0.0396 0.0560 ( 7039 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0188 -38.0188 -37.7308 -37.7308 -37.7308 -37.7308 -6.0638 -6.0638 3.7918 3.7918 4.0907 4.0907 4.2155 4.2155 6.3559 6.3559 8.3374 8.3374 8.5807 8.5807 8.5830 8.5830 k = 0.0784-0.0453 0.0640 ( 7047 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0189 -38.0189 -37.7308 -37.7308 -37.7308 -37.7308 -6.0527 -6.0527 3.7065 3.7065 4.0446 4.0446 4.1784 4.1784 6.4597 6.4597 8.3262 8.3262 8.6387 8.6387 8.6436 8.6436 k = 0.0882-0.0509 0.0720 ( 7051 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0189 -38.0189 -37.7308 -37.7308 -37.7308 -37.7308 -6.0403 -6.0403 3.6147 3.6147 3.9982 3.9982 4.1378 4.1378 6.5656 6.5656 8.3143 8.3143 8.7031 8.7031 8.7106 8.7106 k = 0.0980-0.0566 0.0800 ( 7075 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0189 -38.0189 -37.7308 -37.7308 -37.7308 -37.7308 -6.0265 -6.0265 3.5186 3.5186 3.9511 3.9511 4.0943 4.0943 6.6717 6.6717 8.3017 8.3017 8.7734 8.7734 8.7837 8.7837 k = 0.1078-0.0623 0.0881 ( 7067 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0189 -38.0189 -37.7308 -37.7308 -37.7308 -37.7308 -6.0113 -6.0113 3.4197 3.4197 3.9030 3.9030 4.0481 4.0481 6.7759 6.7759 8.2885 8.2885 8.8491 8.8491 8.8624 8.8624 k = 0.1176-0.0679 0.0961 ( 7075 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0189 -38.0189 -37.7308 -37.7308 -37.7308 -37.7308 -5.9948 -5.9948 3.3191 3.3191 3.8538 3.8538 3.9998 3.9998 6.8763 6.8763 8.2748 8.2748 8.9299 8.9299 8.9461 8.9461 k = 0.1275-0.0736 0.1041 ( 7075 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0189 -38.0189 -37.7308 -37.7308 -37.7308 -37.7308 -5.9770 -5.9770 3.2176 3.2176 3.8035 3.8035 3.9496 3.9496 6.9708 6.9708 8.2605 8.2605 9.0153 9.0153 9.0346 9.0346 k = 0.1373-0.0792 0.1121 ( 7079 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0189 -38.0189 -37.7309 -37.7309 -37.7308 -37.7308 -5.9580 -5.9580 3.1157 3.1157 3.7522 3.7522 3.8980 3.8980 7.0573 7.0573 8.2450 8.2450 9.1050 9.1050 9.1273 9.1273 k = 0.1471-0.0849 0.1201 ( 7075 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0189 -38.0189 -37.7309 -37.7309 -37.7308 -37.7308 -5.9377 -5.9377 3.0141 3.0141 3.7002 3.7002 3.8452 3.8452 7.1337 7.1337 8.2276 8.2276 9.1985 9.1985 9.2239 9.2239 k = 0.1569-0.0906 0.1281 ( 7071 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0189 -38.0189 -37.7309 -37.7309 -37.7308 -37.7308 -5.9164 -5.9164 2.9129 2.9129 3.6476 3.6476 3.7917 3.7917 7.1981 7.1981 8.2069 8.2069 9.2956 9.2956 9.3241 9.3241 k = 0.1667-0.0962 0.1361 ( 7055 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0189 -38.0189 -37.7309 -37.7309 -37.7308 -37.7308 -5.8939 -5.8939 2.8126 2.8126 3.5947 3.5947 3.7376 3.7376 7.2488 7.2488 8.1815 8.1815 9.3957 9.3957 9.4274 9.4274 k = 0.1765-0.1019 0.1441 ( 7055 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0189 -38.0189 -37.7309 -37.7309 -37.7308 -37.7308 -5.8703 -5.8703 2.7133 2.7133 3.5417 3.5417 3.6833 3.6833 7.2848 7.2848 8.1500 8.1500 9.4986 9.4986 9.5336 9.5336 k = 0.1863-0.1075 0.1521 ( 7055 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0190 -38.0190 -37.7309 -37.7309 -37.7308 -37.7308 -5.8458 -5.8458 2.6152 2.6152 3.4887 3.4887 3.6290 3.6290 7.3055 7.3055 8.1115 8.1115 9.6038 9.6038 9.6425 9.6425 k = 0.1961-0.1132 0.1601 ( 7047 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0190 -38.0190 -37.7309 -37.7309 -37.7309 -37.7309 -5.8204 -5.8204 2.5185 2.5185 3.4359 3.4359 3.5749 3.5749 7.3108 7.3108 8.0665 8.0665 9.7108 9.7108 9.7537 9.7537 k = 0.2059-0.1189 0.1681 ( 7047 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0190 -38.0190 -37.7310 -37.7310 -37.7309 -37.7309 -5.7941 -5.7941 2.4233 2.4233 3.3836 3.3836 3.5212 3.5212 7.3009 7.3009 8.0166 8.0166 9.8193 9.8193 9.8671 9.8671 k = 0.2157-0.1245 0.1761 ( 7055 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0190 -38.0190 -37.7310 -37.7310 -37.7309 -37.7309 -5.7670 -5.7670 2.3298 2.3298 3.3319 3.3319 3.4681 3.4681 7.2761 7.2761 7.9642 7.9642 9.9292 9.9292 9.9823 9.9823 k = 0.2255-0.1302 0.1841 ( 7055 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0190 -38.0190 -37.7310 -37.7310 -37.7309 -37.7309 -5.7392 -5.7392 2.2380 2.2380 3.2809 3.2809 3.4158 3.4158 7.2372 7.2372 7.9120 7.9120 10.0407 10.0407 10.0993 10.0993 k = 0.2353-0.1358 0.1921 ( 7043 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0190 -38.0190 -37.7310 -37.7310 -37.7309 -37.7309 -5.7108 -5.7108 2.1481 2.1481 3.2307 3.2307 3.3644 3.3644 7.1853 7.1853 7.8622 7.8622 10.1545 10.1545 10.2179 10.2179 k = 0.2451-0.1415 0.2001 ( 7059 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0190 -38.0190 -37.7310 -37.7310 -37.7309 -37.7309 -5.6818 -5.6818 2.0602 2.0602 3.1816 3.1816 3.3140 3.3140 7.1219 7.1219 7.8161 7.8161 10.2708 10.2708 10.3379 10.3379 k = 0.2549-0.1472 0.2081 ( 7059 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0190 -38.0190 -37.7311 -37.7311 -37.7309 -37.7309 -5.6524 -5.6524 1.9743 1.9743 3.1336 3.1336 3.2648 3.2648 7.0492 7.0492 7.7742 7.7742 10.3895 10.3895 10.4592 10.4592 k = 0.2647-0.1528 0.2161 ( 7047 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0191 -37.7311 -37.7311 -37.7309 -37.7309 -5.6227 -5.6227 1.8905 1.8905 3.0868 3.0868 3.2169 3.2169 6.9694 6.9694 7.7364 7.7364 10.5100 10.5100 10.5817 10.5817 k = 0.2745-0.1585 0.2241 ( 7043 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0191 -37.7311 -37.7311 -37.7309 -37.7309 -5.5927 -5.5927 1.8090 1.8090 3.0414 3.0414 3.1704 3.1704 6.8847 6.8847 7.7023 7.7023 10.6320 10.6320 10.7052 10.7052 k = 0.2843-0.1641 0.2321 ( 7051 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0191 -37.7311 -37.7311 -37.7309 -37.7309 -5.5626 -5.5626 1.7297 1.7297 2.9974 2.9974 3.1253 3.1253 6.7969 6.7969 7.6712 7.6712 10.7551 10.7551 10.8298 10.8298 k = 0.2941-0.1698 0.2401 ( 7051 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0191 -37.7311 -37.7311 -37.7309 -37.7309 -5.5325 -5.5325 1.6529 1.6529 2.9548 2.9548 3.0818 3.0818 6.7079 6.7079 7.6427 7.6427 10.8792 10.8792 10.9552 10.9552 k = 0.3039-0.1755 0.2482 ( 7051 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0191 -37.7311 -37.7311 -37.7310 -37.7310 -5.5024 -5.5024 1.5786 1.5786 2.9139 2.9139 3.0399 3.0399 6.6187 6.6187 7.6165 7.6165 11.0040 11.0040 11.0814 11.0814 k = 0.3137-0.1811 0.2562 ( 7059 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0191 -38.0191 -37.7312 -37.7312 -37.7310 -37.7310 -5.4726 -5.4726 1.5068 1.5068 2.8746 2.8746 2.9997 2.9997 6.5306 6.5306 7.5921 7.5921 11.1295 11.1295 11.2084 11.2084 k = 0.3235-0.1868 0.2642 ( 7055 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0191 -38.0191 -37.7312 -37.7312 -37.7310 -37.7310 -5.4432 -5.4432 1.4378 1.4378 2.8370 2.8370 2.9613 2.9613 6.4444 6.4444 7.5693 7.5693 11.2556 11.2556 11.3361 11.3361 k = 0.3333-0.1925 0.2722 ( 7079 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0191 -38.0191 -37.7312 -37.7312 -37.7310 -37.7310 -5.4142 -5.4142 1.3716 1.3716 2.8011 2.8011 2.9247 2.9247 6.3607 6.3607 7.5481 7.5481 11.3822 11.3822 11.4643 11.4643 k = 0.3431-0.1981 0.2802 ( 7051 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0191 -38.0191 -37.7312 -37.7312 -37.7310 -37.7310 -5.3859 -5.3859 1.3082 1.3082 2.7671 2.7671 2.8899 2.8899 6.2801 6.2801 7.5282 7.5282 11.5092 11.5092 11.5930 11.5930 k = 0.3529-0.2038 0.2882 ( 7055 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0192 -37.7312 -37.7312 -37.7310 -37.7310 -5.3583 -5.3583 1.2480 1.2480 2.7349 2.7349 2.8571 2.8571 6.2030 6.2030 7.5096 7.5096 11.6365 11.6365 11.7221 11.7221 k = 0.3627-0.2094 0.2962 ( 7055 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0192 -37.7312 -37.7312 -37.7310 -37.7310 -5.3317 -5.3317 1.1908 1.1908 2.7047 2.7047 2.8262 2.8262 6.1297 6.1297 7.4923 7.4923 11.7639 11.7639 11.8515 11.8515 k = 0.3725-0.2151 0.3042 ( 7055 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0192 -37.7312 -37.7312 -37.7310 -37.7310 -5.3060 -5.3060 1.1369 1.1369 2.6763 2.6763 2.7972 2.7972 6.0606 6.0606 7.4763 7.4763 11.8913 11.8913 11.9809 11.9809 k = 0.3824-0.2208 0.3122 ( 7055 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0192 -37.7313 -37.7313 -37.7310 -37.7310 -5.2816 -5.2816 1.0864 1.0864 2.6500 2.6500 2.7704 2.7704 5.9959 5.9959 7.4614 7.4614 12.0184 12.0184 12.1101 12.1101 k = 0.3922-0.2264 0.3202 ( 7063 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0192 -37.7313 -37.7313 -37.7310 -37.7310 -5.2585 -5.2585 1.0394 1.0394 2.6256 2.6256 2.7455 2.7455 5.9358 5.9358 7.4477 7.4477 12.1447 12.1447 12.2389 12.2389 k = 0.4020-0.2321 0.3282 ( 7051 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0192 -37.7313 -37.7313 -37.7310 -37.7310 -5.2368 -5.2368 0.9959 0.9959 2.6033 2.6033 2.7227 2.7227 5.8805 5.8805 7.4353 7.4353 12.2700 12.2700 12.3667 12.3667 k = 0.4118-0.2377 0.3362 ( 7083 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0192 -37.7313 -37.7313 -37.7310 -37.7310 -5.2168 -5.2168 0.9562 0.9562 2.5830 2.5830 2.7021 2.7021 5.8301 5.8301 7.4240 7.4240 12.3936 12.3936 12.4931 12.4931 k = 0.4216-0.2434 0.3442 ( 7075 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0192 -37.7313 -37.7313 -37.7310 -37.7310 -5.1985 -5.1985 0.9204 0.9204 2.5648 2.5648 2.6835 2.6835 5.7847 5.7847 7.4139 7.4139 12.5146 12.5146 12.6173 12.6173 k = 0.4314-0.2491 0.3522 ( 7075 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0192 -37.7313 -37.7313 -37.7310 -37.7310 -5.1820 -5.1820 0.8884 0.8884 2.5487 2.5487 2.6671 2.6671 5.7445 5.7445 7.4049 7.4049 12.6319 12.6319 12.7382 12.7382 k = 0.4412-0.2547 0.3602 ( 7067 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0192 -37.7313 -37.7313 -37.7310 -37.7310 -5.1674 -5.1674 0.8606 0.8606 2.5348 2.5348 2.6529 2.6529 5.7094 5.7094 7.3972 7.3972 12.7440 12.7440 12.8542 12.8542 k = 0.4510-0.2604 0.3682 ( 7070 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0192 -37.7313 -37.7313 -37.7310 -37.7310 -5.1549 -5.1549 0.8368 0.8368 2.5229 2.5229 2.6408 2.6408 5.6797 5.6797 7.3906 7.3906 12.8488 12.8488 12.9634 12.9634 k = 0.4608-0.2660 0.3762 ( 7074 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0192 -37.7313 -37.7313 -37.7310 -37.7310 -5.1446 -5.1446 0.8173 0.8173 2.5132 2.5132 2.6309 2.6309 5.6553 5.6553 7.3852 7.3852 12.9435 12.9435 13.0628 13.0628 k = 0.4706-0.2717 0.3842 ( 7074 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0192 -37.7313 -37.7313 -37.7310 -37.7310 -5.1365 -5.1365 0.8020 0.8020 2.5056 2.5056 2.6232 2.6232 5.6362 5.6362 7.3811 7.3811 13.0245 13.0245 13.1485 13.1485 k = 0.4804-0.2774 0.3922 ( 7074 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0192 -37.7313 -37.7313 -37.7311 -37.7311 -5.1306 -5.1306 0.7910 0.7910 2.5002 2.5002 2.6177 2.6177 5.6226 5.6226 7.3781 7.3781 13.0873 13.0873 13.2156 13.2156 k = 0.4902-0.2830 0.4002 ( 7062 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0192 -38.0192 -37.7313 -37.7313 -37.7311 -37.7311 -5.1271 -5.1271 0.7844 0.7844 2.4970 2.4970 2.6144 2.6144 5.6144 5.6144 7.3763 7.3763 13.1275 13.1275 13.2588 13.2588 k = 0.5000-0.2887 0.4082 ( 7046 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0192 -38.0192 -37.7313 -37.7313 -37.7311 -37.7311 -5.1259 -5.1259 0.7822 0.7822 2.4959 2.4959 2.6133 2.6133 5.6117 5.6117 7.3757 7.3757 13.1413 13.1413 13.2738 13.2738 k = 0.5000-0.2887 0.4082 ( 7046 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0192 -38.0192 -37.7313 -37.7313 -37.7311 -37.7311 -5.1259 -5.1259 0.7822 0.7822 2.4959 2.4959 2.6133 2.6133 5.6117 5.6117 7.3757 7.3757 13.1413 13.1413 13.2738 13.2738 k = 0.5000-0.2776 0.4161 ( 7062 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0192 -38.0192 -37.7313 -37.7313 -37.7311 -37.7311 -5.1259 -5.1259 0.7817 0.7843 2.4916 2.4959 2.6109 2.6112 5.6175 5.6177 7.3792 7.3810 13.1279 13.1334 13.2639 13.2642 k = 0.5000-0.2665 0.4240 ( 7062 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7313 -37.7311 -37.7311 -5.1258 -5.1257 0.7827 0.7880 2.4830 2.4917 2.6039 2.6046 5.6350 5.6354 7.3916 7.3952 13.0875 13.0950 13.2410 13.2460 k = 0.5000-0.2554 0.4318 ( 7066 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7313 -37.7311 -37.7311 -5.1255 -5.1254 0.7851 0.7931 2.4704 2.4833 2.5927 2.5937 5.6641 5.6647 7.4127 7.4181 13.0099 13.0154 13.2190 13.2341 k = 0.5000-0.2443 0.4397 ( 7066 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7313 -37.7311 -37.7311 -5.1252 -5.1250 0.7891 0.7998 2.4539 2.4710 2.5774 2.5788 5.7044 5.7051 7.4425 7.4495 12.8965 12.8996 13.2002 13.2285 k = 0.5000-0.2332 0.4475 ( 7058 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7314 -37.7313 -37.7311 -37.7311 -5.1248 -5.1245 0.7945 0.8080 2.4339 2.4551 2.5583 2.5603 5.7553 5.7563 7.4807 7.4894 12.7560 12.7575 13.1786 13.2230 k = 0.5000-0.2221 0.4554 ( 7054 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7314 -37.7313 -37.7311 -37.7311 -5.1243 -5.1240 0.8014 0.8177 2.4108 2.4359 2.5358 2.5385 5.8165 5.8176 7.5270 7.5373 12.5961 12.5964 13.1455 13.2097 k = 0.5000-0.2110 0.4632 ( 7052 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7314 -37.7313 -37.7311 -37.7311 -5.1237 -5.1233 0.8096 0.8289 2.3848 2.4139 2.5105 2.5137 5.8873 5.8885 7.5812 7.5931 12.4217 12.4222 13.0901 13.1717 k = 0.5000-0.1999 0.4711 ( 7048 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7314 -37.7313 -37.7311 -37.7311 -5.1230 -5.1226 0.8190 0.8414 2.3564 2.3896 2.4827 2.4865 5.9670 5.9684 7.6430 7.6563 12.2372 12.2383 13.0028 13.0845 k = 0.5000-0.1887 0.4789 ( 7052 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7314 -37.7313 -37.7311 -37.7311 -5.1222 -5.1218 0.8297 0.8553 2.3261 2.3634 2.4530 2.4572 6.0552 6.0567 7.7119 7.7267 12.0459 12.0474 12.8831 12.9490 k = 0.5000-0.1776 0.4868 ( 7056 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7314 -37.7313 -37.7311 -37.7311 -5.1215 -5.1210 0.8416 0.8705 2.2942 2.3359 2.4218 2.4263 6.1511 6.1527 7.7877 7.8039 11.8500 11.8517 12.7393 12.7887 k = 0.5000-0.1665 0.4946 ( 7052 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7314 -37.7313 -37.7311 -37.7311 -5.1206 -5.1201 0.8545 0.8868 2.2611 2.3076 2.3897 2.3941 6.2542 6.2559 7.8699 7.8873 11.6511 11.6531 12.5811 12.6180 k = 0.5000-0.1554 0.5025 ( 7054 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7314 -37.7313 -37.7311 -37.7311 -5.1198 -5.1192 0.8683 0.9043 2.2272 2.2790 2.3572 2.3610 6.3640 6.3657 7.9580 7.9768 11.4505 11.4527 12.4147 12.4429 k = 0.5000-0.1443 0.5103 ( 7044 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7314 -37.7313 -37.7311 -37.7311 -5.1189 -5.1183 0.8828 0.9227 2.1927 2.2504 2.3247 2.3276 6.4797 6.4815 8.0517 8.0717 11.2494 11.2517 12.2441 12.2662 k = 0.5000-0.1332 0.5182 ( 7044 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7314 -37.7313 -37.7311 -37.7311 -5.1180 -5.1174 0.8980 0.9420 2.1580 2.2222 2.2929 2.2942 6.6009 6.6028 8.1504 8.1717 11.0486 11.0511 12.0719 12.0897 k = 0.5000-0.1221 0.5260 ( 7044 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7314 -37.7313 -37.7311 -37.7311 -5.1172 -5.1165 0.9136 0.9618 2.1233 2.1948 2.2613 2.2622 6.7270 6.7289 8.2536 8.2762 10.8491 10.8516 11.8996 11.9144 k = 0.5000-0.1110 0.5339 ( 7050 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7314 -37.7312 -37.7311 -37.7311 -5.1164 -5.1157 0.9295 0.9822 2.0890 2.1683 2.2294 2.2329 6.8573 6.8592 8.3607 8.3846 10.6514 10.6541 11.7284 11.7412 k = 0.5000-0.0999 0.5417 ( 7042 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7314 -37.7312 -37.7311 -37.7311 -5.1156 -5.1148 0.9453 1.0026 2.0554 2.1430 2.1990 2.2056 6.9912 6.9931 8.4710 8.4964 10.4565 10.4593 11.5595 11.5711 k = 0.5000-0.0888 0.5496 ( 7060 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7314 -37.7312 -37.7311 -37.7311 -5.1148 -5.1141 0.9608 1.0229 2.0229 2.1190 2.1708 2.1805 7.1277 7.1296 8.5837 8.6106 10.2653 10.2681 11.3939 11.4050 k = 0.5000-0.0777 0.5574 ( 7062 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7314 -37.7312 -37.7311 -37.7311 -5.1141 -5.1134 0.9756 1.0427 1.9920 2.0964 2.1453 2.1579 7.2658 7.2677 8.6975 8.7262 10.0789 10.0818 11.2328 11.2440 k = 0.5000-0.0666 0.5653 ( 7062 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7314 -37.7312 -37.7311 -37.7311 -5.1135 -5.1127 0.9896 1.0616 1.9633 2.0754 2.1229 2.1379 7.4041 7.4059 8.8109 8.8417 9.8988 9.9018 11.0778 11.0896 k = 0.5000-0.0555 0.5731 ( 7064 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7314 -37.7312 -37.7311 -37.7311 -5.1130 -5.1122 1.0022 1.0789 1.9373 2.0563 2.1040 2.1209 7.5403 7.5421 8.9219 8.9551 9.7272 9.7303 10.9309 10.9441 k = 0.5000-0.0444 0.5810 ( 7072 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7314 -37.7312 -37.7311 -37.7311 -5.1125 -5.1117 1.0132 1.0943 1.9147 2.0396 2.0886 2.1068 7.6711 7.6728 9.0272 9.0633 9.5675 9.5706 10.7954 10.8105 k = 0.5000-0.0333 0.5888 ( 7076 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7314 -37.7312 -37.7311 -37.7311 -5.1121 -5.1113 1.0222 1.1071 1.8962 2.0259 2.0767 2.0957 7.7912 7.7928 9.1221 9.1615 9.4250 9.4281 10.6758 10.6935 k = 0.5000-0.0222 0.5967 ( 7082 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7314 -37.7312 -37.7311 -37.7311 -5.1119 -5.1110 1.0289 1.1167 1.8825 2.0157 2.0684 2.0878 7.8922 7.8937 9.1996 9.2429 9.3084 9.3112 10.5792 10.5999 k = 0.5000-0.0111 0.6045 ( 7078 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1117 -5.1109 1.0330 1.1227 1.8740 2.0094 2.0634 2.0830 7.9620 7.9633 9.2249 9.2319 9.2563 9.2982 10.5149 10.5380 k = 0.5000-0.0000 0.6124 ( 7060 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1117 -5.1108 1.0344 1.1247 1.8711 2.0072 2.0617 2.0814 7.9873 7.9885 9.1984 9.2034 9.2729 9.3180 10.4921 10.5162 k = 0.5000-0.0000 0.6124 ( 7060 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1117 -5.1108 1.0344 1.1247 1.8711 2.0072 2.0617 2.0814 7.9873 7.9885 9.1984 9.2034 9.2729 9.3180 10.4921 10.5162 k = 0.4931 0.0120 0.6124 ( 7075 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1119 -5.1111 1.0331 1.1231 1.8677 1.9987 2.0680 2.0961 7.9717 7.9745 9.1833 9.1917 9.2996 9.3332 10.5054 10.5291 k = 0.4861 0.0241 0.6124 ( 7077 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1127 -5.1119 1.0292 1.1183 1.8576 1.9785 2.0918 2.1293 7.9257 7.9313 9.1557 9.1786 9.3524 9.3733 10.5425 10.5649 k = 0.4792 0.0361 0.6124 ( 7069 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1140 -5.1131 1.0233 1.1111 1.8424 1.9551 2.1299 2.1722 7.8529 7.8610 9.1329 9.1654 9.4201 9.4342 10.5988 10.6195 k = 0.4722 0.0481 0.6124 ( 7075 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1155 -5.1147 1.0156 1.1020 1.8246 1.9315 2.1781 2.2218 7.7590 7.7692 9.1145 9.1523 9.5023 9.5139 10.6702 10.6891 k = 0.4653 0.0601 0.6124 ( 7061 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1174 -5.1166 1.0066 1.0916 1.8059 1.9088 2.2333 2.2764 7.6506 7.6622 9.0986 9.1388 9.5985 9.6093 10.7533 10.7706 k = 0.4583 0.0722 0.6124 ( 7059 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1194 -5.1186 0.9967 1.0804 1.7872 1.8873 2.2934 2.3347 7.5333 7.5458 9.0841 9.1248 9.7072 9.7174 10.8455 10.8614 k = 0.4514 0.0842 0.6124 ( 7057 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1216 -5.1208 0.9864 1.0688 1.7693 1.8673 2.3566 2.3956 7.4118 7.4249 9.0705 9.1107 9.8262 9.8357 10.9448 10.9597 k = 0.4444 0.0962 0.6124 ( 7059 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1238 -5.1231 0.9760 1.0573 1.7524 1.8488 2.4215 2.4576 7.2900 7.3033 9.0575 9.0968 9.9537 9.9625 11.0496 11.0638 k = 0.4375 0.1083 0.6124 ( 7056 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1260 -5.1253 0.9658 1.0461 1.7367 1.8320 2.4867 2.5197 7.1709 7.1842 9.0452 9.0835 10.0880 10.0960 11.1586 11.1727 k = 0.4306 0.1203 0.6124 ( 7051 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1282 -5.1274 0.9561 1.0355 1.7225 1.8169 2.5507 2.5806 7.0570 7.0700 9.0338 9.0710 10.2279 10.2352 11.2706 11.2852 k = 0.4236 0.1323 0.6124 ( 7053 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1302 -5.1295 0.9471 1.0258 1.7098 1.8035 2.6122 2.6388 6.9505 6.9631 9.0235 9.0597 10.3724 10.3791 11.3843 11.4004 k = 0.4167 0.1443 0.6124 ( 7050 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1320 -5.1313 0.9390 1.0171 1.6987 1.7918 2.6699 2.6930 6.8533 6.8655 9.0142 9.0496 10.5207 10.5268 11.4980 11.5170 k = 0.4097 0.1564 0.6124 ( 7052 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1337 -5.1330 0.9318 1.0095 1.6892 1.7819 2.7222 2.7417 6.7675 6.7791 9.0062 9.0408 10.6719 10.6777 11.6085 11.6332 k = 0.4028 0.1684 0.6124 ( 7045 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1351 -5.1344 0.9259 1.0032 1.6814 1.7738 2.7678 2.7837 6.6945 6.7055 8.9996 9.0336 10.8253 10.8310 11.7078 11.7438 k = 0.3958 0.1804 0.6124 ( 7047 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1362 -5.1355 0.9211 0.9982 1.6753 1.7674 2.8054 2.8175 6.6360 6.6463 8.9943 9.0279 10.9796 10.9856 11.7691 11.8229 k = 0.3889 0.1925 0.6124 ( 7045 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1370 -5.1363 0.9177 0.9946 1.6709 1.7629 2.8337 2.8421 6.5932 6.6030 8.9905 9.0238 11.1327 11.1399 11.7383 11.7769 k = 0.3819 0.2045 0.6124 ( 7045 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1375 -5.1368 0.9157 0.9924 1.6683 1.7602 2.8518 2.8565 6.5671 6.5766 8.9883 9.0213 11.2775 11.2879 11.6339 11.6493 k = 0.3750 0.2165 0.6124 ( 7030 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1377 -5.1370 0.9150 0.9916 1.6674 1.7593 2.8584 2.8610 6.5584 6.5677 8.9875 9.0205 11.3644 11.3807 11.5570 11.5589 k = 0.3750 0.2165 0.6124 ( 7030 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1377 -5.1370 0.9150 0.9916 1.6674 1.7593 2.8584 2.8610 6.5584 6.5677 8.9875 9.0205 11.3644 11.3807 11.5570 11.5589 k = 0.3681 0.2125 0.6010 ( 7050 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1423 -5.1416 0.9167 0.9977 1.6414 1.7377 2.8911 2.8936 6.6162 6.6255 9.1540 9.1895 11.2550 11.2721 11.4427 11.4445 k = 0.3611 0.2085 0.5897 ( 7050 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1479 -5.1472 0.9158 0.9997 1.6252 1.7245 2.9252 2.9277 6.6737 6.6829 9.3187 9.3574 11.1543 11.1727 11.3305 11.3323 k = 0.3542 0.2045 0.5784 ( 7040 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7310 -5.1545 -5.1538 0.9126 0.9977 1.6192 1.7196 2.9607 2.9631 6.7309 6.7401 9.4769 9.5192 11.0661 11.0866 11.2207 11.2227 k = 0.3472 0.2005 0.5670 ( 7052 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7310 -5.1621 -5.1614 0.9076 0.9921 1.6229 1.7229 2.9974 2.9997 6.7881 6.7972 9.6211 9.6674 10.9968 11.0199 11.1135 11.1163 k = 0.3403 0.1965 0.5557 ( 7044 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7310 -5.1708 -5.1701 0.9015 0.9840 1.6357 1.7338 3.0352 3.0374 6.8454 6.8543 9.7408 9.7907 10.9534 10.9808 11.0094 11.0155 k = 0.3333 0.1925 0.5443 ( 7054 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7310 -5.1807 -5.1800 0.8951 0.9746 1.6565 1.7516 3.0741 3.0763 6.9029 6.9116 9.8240 9.8755 10.9011 10.9076 10.9651 10.9777 k = 0.3264 0.1884 0.5330 ( 7048 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7310 -5.1918 -5.1911 0.8892 0.9651 1.6841 1.7757 3.1139 3.1161 6.9607 6.9691 9.8625 9.9126 10.8075 10.8095 10.9973 11.0063 k = 0.3194 0.1844 0.5217 ( 7039 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0192 -37.7313 -37.7312 -37.7311 -37.7310 -5.2041 -5.2034 0.8847 0.9568 1.7175 1.8054 3.1546 3.1568 7.0188 7.0269 9.8585 9.9046 10.7136 10.7146 11.0386 11.0428 k = 0.3125 0.1804 0.5103 ( 7043 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0192 -37.7313 -37.7312 -37.7311 -37.7310 -5.2176 -5.2170 0.8824 0.9506 1.7559 1.8400 3.1961 3.1982 7.0771 7.0850 9.8218 9.8632 10.6226 10.6232 11.0298 11.0453 k = 0.3056 0.1764 0.4990 ( 7051 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7311 -37.7310 -5.2324 -5.2318 0.8828 0.9472 1.7985 1.8788 3.2382 3.2403 7.1357 7.1432 9.7638 9.8009 10.5349 10.5353 10.9749 10.9936 k = 0.2986 0.1724 0.4876 ( 7057 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7310 -37.7310 -5.2485 -5.2479 0.8866 0.9474 1.8447 1.9216 3.2808 3.2830 7.1944 7.2015 9.6929 9.7264 10.4507 10.4509 10.8965 10.9151 k = 0.2917 0.1684 0.4763 ( 7055 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7310 -37.7310 -5.2658 -5.2652 0.8941 0.9515 1.8941 1.9677 3.3239 3.3260 7.2531 7.2596 9.6151 9.6456 10.3701 10.3701 10.8086 10.8265 k = 0.2847 0.1644 0.4649 ( 7061 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7310 -37.7310 -5.2844 -5.2838 0.9056 0.9600 1.9463 2.0168 3.3672 3.3693 7.3114 7.3174 9.5339 9.5619 10.2929 10.2929 10.7169 10.7341 k = 0.2778 0.1604 0.4536 ( 7053 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7310 -37.7310 -5.3041 -5.3035 0.9215 0.9730 2.0010 2.0687 3.4107 3.4128 7.3691 7.3745 9.4520 9.4778 10.2190 10.2191 10.6239 10.6404 k = 0.2708 0.1564 0.4423 ( 7057 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7310 -37.7310 -5.3250 -5.3245 0.9420 0.9909 2.0579 2.1231 3.4542 3.4563 7.4258 7.4304 9.3711 9.3948 10.1482 10.1483 10.5309 10.5469 k = 0.2639 0.1524 0.4309 ( 7061 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7310 -37.7310 -5.3469 -5.3464 0.9672 1.0136 2.1168 2.1798 3.4976 3.4997 7.4810 7.4846 9.2928 9.3144 10.0800 10.0802 10.4388 10.4546 k = 0.2569 0.1483 0.4196 ( 7065 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7311 -37.7310 -37.7310 -5.3699 -5.3694 0.9971 1.0414 2.1777 2.2385 3.5406 3.5428 7.5338 7.5363 9.2183 9.2378 10.0140 10.0142 10.3483 10.3642 k = 0.2500 0.1443 0.4082 ( 7069 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7312 -37.7311 -37.7310 -37.7310 -5.3938 -5.3934 1.0320 1.0742 2.2402 2.2990 3.5833 3.5855 7.5835 7.5846 9.1489 9.1662 9.9492 9.9494 10.2595 10.2757 k = 0.2431 0.1403 0.3969 ( 7073 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0192 -38.0191 -37.7312 -37.7311 -37.7310 -37.7309 -5.4186 -5.4182 1.0717 1.1121 2.3042 2.3613 3.6255 3.6277 7.6285 7.6290 9.0859 9.1007 9.8847 9.8850 10.1725 10.1889 k = 0.2361 0.1363 0.3856 ( 7089 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0191 -37.7312 -37.7311 -37.7310 -37.7309 -5.4441 -5.4437 1.1163 1.1550 2.3697 2.4251 3.6669 3.6692 7.6664 7.6689 9.0309 9.0428 9.8196 9.8199 10.0872 10.1038 k = 0.2292 0.1323 0.3742 ( 7089 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0191 -37.7312 -37.7311 -37.7310 -37.7309 -5.4703 -5.4700 1.1658 1.2029 2.4364 2.4903 3.7075 3.7098 7.6971 7.7018 8.9851 8.9939 9.7534 9.7536 10.0036 10.0202 k = 0.2222 0.1283 0.3629 ( 7085 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0191 -37.7312 -37.7311 -37.7309 -37.7309 -5.4971 -5.4968 1.2201 1.2558 2.5043 2.5567 3.7471 3.7495 7.7190 7.7262 8.9500 8.9553 9.6857 9.6858 9.9215 9.9384 k = 0.2153 0.1243 0.3515 ( 7085 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0191 -37.7312 -37.7311 -37.7309 -37.7309 -5.5243 -5.5240 1.2792 1.3135 2.5731 2.6243 3.7856 3.7880 7.7307 7.7407 8.9267 8.9282 9.6168 9.6169 9.8412 9.8584 k = 0.2083 0.1203 0.3402 ( 7081 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0190 -37.7312 -37.7311 -37.7309 -37.7309 -5.5519 -5.5516 1.3430 1.3760 2.6429 2.6928 3.8229 3.8254 7.7316 7.7442 8.9132 8.9157 9.5472 9.5473 9.7625 9.7804 k = 0.2014 0.1163 0.3289 ( 7081 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0190 -37.7311 -37.7311 -37.7309 -37.7309 -5.5797 -5.5795 1.4113 1.4432 2.7135 2.7622 3.8589 3.8614 7.7215 7.7367 8.9101 8.9166 9.4775 9.4776 9.6857 9.7044 k = 0.1944 0.1123 0.3175 ( 7085 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0190 -37.7311 -37.7311 -37.7309 -37.7309 -5.6077 -5.6075 1.4842 1.5149 2.7846 2.8322 3.8934 3.8960 7.7009 7.7183 8.9179 8.9284 9.4084 9.4084 9.6108 9.6306 k = 0.1875 0.1083 0.3062 ( 7083 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0190 -37.7311 -37.7311 -37.7309 -37.7309 -5.6357 -5.6355 1.5614 1.5911 2.8563 2.9028 3.9264 3.9291 7.6711 7.6903 8.9347 8.9493 9.3403 9.3403 9.5378 9.5592 k = 0.1806 0.1042 0.2948 ( 7087 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0190 -37.7311 -37.7310 -37.7309 -37.7309 -5.6636 -5.6635 1.6429 1.6716 2.9282 2.9737 3.9578 3.9606 7.6334 7.6539 8.9580 8.9770 9.2735 9.2735 9.4669 9.4906 k = 0.1736 0.1002 0.2835 ( 7083 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0190 -38.0190 -37.7311 -37.7310 -37.7309 -37.7309 -5.6914 -5.6912 1.7285 1.7563 3.0004 3.0449 3.9876 3.9905 7.5893 7.6108 8.9848 9.0087 9.2085 9.2085 9.3984 9.4253 k = 0.1667 0.0962 0.2722 ( 7085 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0190 -38.0190 -37.7311 -37.7310 -37.7309 -37.7309 -5.7188 -5.7187 1.8182 1.8451 3.0725 3.1161 4.0157 4.0187 7.5401 7.5621 9.0115 9.0416 9.1453 9.1454 9.3328 9.3646 k = 0.1597 0.0922 0.2608 ( 7085 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0190 -38.0190 -37.7310 -37.7310 -37.7309 -37.7309 -5.7459 -5.7458 1.9116 1.9377 3.1446 3.1871 4.0421 4.0452 7.4868 7.5091 9.0333 9.0710 9.0844 9.0852 9.2716 9.3104 k = 0.1528 0.0882 0.2495 ( 7089 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0190 -38.0190 -37.7310 -37.7310 -37.7309 -37.7308 -5.7726 -5.7725 2.0088 2.0340 3.2162 3.2579 4.0669 4.0700 7.4303 7.4526 9.0245 9.0251 9.0451 9.0922 9.2198 9.2668 k = 0.1458 0.0842 0.2381 ( 7077 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0190 -38.0190 -37.7310 -37.7310 -37.7308 -37.7308 -5.7986 -5.7986 2.1094 2.1339 3.2874 3.3281 4.0899 4.0931 7.3712 7.3933 8.9685 8.9686 9.0371 9.0852 9.1918 9.2384 k = 0.1389 0.0802 0.2268 ( 7085 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0190 -38.0190 -37.7310 -37.7310 -37.7308 -37.7308 -5.8241 -5.8240 2.2134 2.2372 3.3578 3.3975 4.1113 4.1146 7.3099 7.3316 8.9144 8.9145 9.0101 9.0463 9.1902 9.2240 k = 0.1319 0.0762 0.2155 ( 7077 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0190 -38.0189 -37.7310 -37.7309 -37.7308 -37.7308 -5.8488 -5.8487 2.3205 2.3435 3.4272 3.4660 4.1311 4.1346 7.2466 7.2677 8.8627 8.8628 8.9702 8.9954 9.1928 9.2150 k = 0.1250 0.0722 0.2041 ( 7057 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0189 -38.0189 -37.7309 -37.7309 -37.7308 -37.7308 -5.8726 -5.8726 2.4305 2.4528 3.4955 3.5332 4.1495 4.1530 7.1814 7.2018 8.8135 8.8136 8.9242 8.9422 9.1881 9.2024 k = 0.1181 0.0682 0.1928 ( 7065 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0189 -38.0189 -37.7309 -37.7309 -37.7308 -37.7308 -5.8956 -5.8956 2.5431 2.5648 3.5623 3.5990 4.1664 4.1700 7.1144 7.1339 8.7668 8.7669 8.8761 8.8894 9.1720 9.1812 k = 0.1111 0.0642 0.1814 ( 7077 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0189 -38.0189 -37.7309 -37.7309 -37.7308 -37.7308 -5.9177 -5.9176 2.6581 2.6791 3.6274 3.6630 4.1820 4.1858 7.0454 7.0639 8.7227 8.7228 8.8278 8.8380 9.1433 9.1490 k = 0.1042 0.0601 0.1701 ( 7073 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0189 -38.0189 -37.7309 -37.7309 -37.7308 -37.7308 -5.9387 -5.9387 2.7752 2.7955 3.6906 3.7250 4.1964 4.2003 6.9743 6.9916 8.6811 8.6812 8.7803 8.7884 9.1022 9.1055 k = 0.0972 0.0561 0.1588 ( 7077 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0189 -38.0189 -37.7309 -37.7309 -37.7308 -37.7308 -5.9586 -5.9586 2.8940 2.9136 3.7515 3.7846 4.2099 4.2138 6.9008 6.9169 8.6422 8.6423 8.7342 8.7407 9.0500 9.0518 k = 0.0903 0.0521 0.1474 ( 7079 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0189 -38.0189 -37.7309 -37.7309 -37.7308 -37.7308 -5.9774 -5.9774 3.0139 3.0328 3.8099 3.8416 4.2224 4.2265 6.8249 6.8395 8.6059 8.6060 8.6900 8.6953 8.9890 8.9898 k = 0.0833 0.0481 0.1361 ( 7067 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0189 -38.0189 -37.7308 -37.7308 -37.7308 -37.7308 -5.9950 -5.9950 3.1346 3.1527 3.8655 3.8957 4.2344 4.2384 6.7464 6.7595 8.5723 8.5724 8.6478 8.6522 8.9219 8.9221 k = 0.0764 0.0441 0.1247 ( 7071 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0189 -38.0189 -37.7308 -37.7308 -37.7308 -37.7308 -6.0114 -6.0114 3.2552 3.2726 3.9181 3.9466 4.2458 4.2498 6.6652 6.6767 8.5413 8.5414 8.6079 8.6116 8.8515 8.8515 k = 0.0694 0.0401 0.1134 ( 7063 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0189 -38.0189 -37.7308 -37.7308 -37.7308 -37.7308 -6.0265 -6.0265 3.3750 3.3914 3.9674 3.9940 4.2571 4.2609 6.5816 6.5914 8.5129 8.5131 8.5706 8.5737 8.7804 8.7804 k = 0.0625 0.0361 0.1021 ( 7047 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0189 -38.0189 -37.7308 -37.7308 -37.7308 -37.7308 -6.0403 -6.0403 3.4927 3.5082 4.0135 4.0379 4.2683 4.2719 6.4958 6.5040 8.4872 8.4874 8.5360 8.5387 8.7111 8.7112 k = 0.0556 0.0321 0.0907 ( 7057 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0189 -38.0189 -37.7308 -37.7308 -37.7308 -37.7308 -6.0527 -6.0527 3.6068 3.6211 4.0566 4.0785 4.2797 4.2829 6.4086 6.4152 8.4642 8.4644 8.5044 8.5066 8.6455 8.6459 k = 0.0486 0.0281 0.0794 ( 7055 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0189 -38.0188 -37.7308 -37.7308 -37.7308 -37.7308 -6.0637 -6.0637 3.7151 3.7278 4.0974 4.1163 4.2912 4.2939 6.3210 6.3260 8.4438 8.4440 8.4760 8.4778 8.5853 8.5859 k = 0.0417 0.0241 0.0680 ( 7043 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0188 -38.0188 -37.7308 -37.7308 -37.7308 -37.7308 -6.0733 -6.0733 3.8144 3.8251 4.1374 4.1527 4.3028 4.3049 6.2347 6.2383 8.4261 8.4263 8.4509 8.4524 8.5316 8.5323 k = 0.0347 0.0200 0.0567 ( 7053 PWs) bands (ev): -71.0641 -71.0641 -41.2931 -41.2931 -38.0188 -38.0188 -37.7308 -37.7308 -37.7308 -37.7308 -6.0815 -6.0815 3.9006 3.9086 4.1787 4.1898 4.3142 4.3155 6.1518 6.1542 8.4109 8.4112 8.4294 8.4305 8.4854 8.4861 k = 0.0278 0.0160 0.0454 ( 7053 PWs) bands (ev): -71.0641 -71.0641 -41.2931 -41.2931 -38.0188 -38.0188 -37.7308 -37.7308 -37.7308 -37.7308 -6.0882 -6.0882 3.9692 3.9741 4.2228 4.2295 4.3246 4.3254 6.0753 6.0767 8.3982 8.3985 8.4118 8.4125 8.4472 8.4479 k = 0.0208 0.0120 0.0340 ( 7073 PWs) bands (ev): -71.0641 -71.0641 -41.2931 -41.2931 -38.0188 -38.0188 -37.7308 -37.7308 -37.7308 -37.7308 -6.0935 -6.0935 4.0178 4.0201 4.2681 4.2712 4.3337 4.3340 6.0088 6.0095 8.3878 8.3881 8.3982 8.3986 8.4175 8.4181 k = 0.0139 0.0080 0.0227 ( 7097 PWs) bands (ev): -71.0641 -71.0641 -41.2931 -41.2931 -38.0188 -38.0188 -37.7308 -37.7308 -37.7308 -37.7308 -6.0972 -6.0972 4.0483 4.0490 4.3085 4.3094 4.3406 4.3407 5.9566 5.9568 8.3793 8.3796 8.3889 8.3890 8.3969 8.3972 k = 0.0069 0.0040 0.0113 ( 7119 PWs) bands (ev): -71.0641 -71.0641 -41.2931 -41.2931 -38.0188 -38.0188 -37.7308 -37.7308 -37.7308 -37.7308 -6.0995 -6.0995 4.0645 4.0646 4.3364 4.3365 4.3449 4.3449 5.9230 5.9231 8.3732 8.3732 8.3836 8.3836 8.3854 8.3854 k = 0.0000 0.0000 0.0000 ( 7119 PWs) bands (ev): -71.0641 -71.0641 -41.2931 -41.2931 -38.0188 -38.0188 -37.7308 -37.7308 -37.7308 -37.7308 -6.1002 -6.1002 4.0696 4.0696 4.3464 4.3464 4.3464 4.3464 5.9114 5.9114 8.3707 8.3707 8.3819 8.3819 8.3819 8.3819 k = 0.0000 0.0000 0.0000 ( 7119 PWs) bands (ev): -71.0641 -71.0641 -41.2931 -41.2931 -38.0188 -38.0188 -37.7308 -37.7308 -37.7308 -37.7308 -6.1002 -6.1002 4.0696 4.0696 4.3464 4.3464 4.3464 4.3464 5.9114 5.9114 8.3707 8.3707 8.3819 8.3819 8.3819 8.3819 k = 0.0114 0.0066 0.0046 ( 7119 PWs) bands (ev): -71.0641 -71.0641 -41.2931 -41.2931 -38.0188 -38.0188 -37.7308 -37.7308 -37.7308 -37.7308 -6.0995 -6.0995 4.0645 4.0645 4.3361 4.3361 4.3453 4.3453 5.9231 5.9231 8.3733 8.3733 8.3843 8.3843 8.3846 8.3846 k = 0.0227 0.0131 0.0093 ( 7092 PWs) bands (ev): -71.0641 -71.0641 -41.2931 -41.2931 -38.0188 -38.0188 -37.7308 -37.7308 -37.7308 -37.7308 -6.0972 -6.0972 4.0483 4.0483 4.3079 4.3079 4.3420 4.3420 5.9568 5.9568 8.3812 8.3812 8.3914 8.3914 8.3931 8.3931 k = 0.0341 0.0197 0.0139 ( 7074 PWs) bands (ev): -71.0641 -71.0641 -41.2931 -41.2931 -38.0188 -38.0188 -37.7308 -37.7308 -37.7308 -37.7308 -6.0934 -6.0934 4.0170 4.0170 4.2689 4.2689 4.3365 4.3365 6.0089 6.0089 8.3936 8.3936 8.4031 8.4031 8.4078 8.4078 k = 0.0455 0.0262 0.0186 ( 7056 PWs) bands (ev): -71.0641 -71.0641 -41.2931 -41.2931 -38.0188 -38.0188 -37.7308 -37.7308 -37.7308 -37.7308 -6.0882 -6.0882 3.9657 3.9657 4.2287 4.2287 4.3289 4.3289 6.0747 6.0747 8.4102 8.4102 8.4194 8.4194 8.4293 8.4293 k = 0.0568 0.0328 0.0232 ( 7065 PWs) bands (ev): -71.0641 -71.0641 -41.2931 -41.2931 -38.0188 -38.0188 -37.7308 -37.7308 -37.7308 -37.7308 -6.0814 -6.0814 3.8921 3.8921 4.1941 4.1941 4.3194 4.3194 6.1495 6.1495 8.4306 8.4306 8.4398 8.4398 8.4579 8.4579 k = 0.0682 0.0394 0.0278 ( 7071 PWs) bands (ev): -71.0641 -71.0641 -41.2931 -41.2931 -38.0188 -38.0188 -37.7308 -37.7308 -37.7308 -37.7308 -6.0732 -6.0732 3.7989 3.7989 4.1659 4.1659 4.3079 4.3079 6.2294 6.2294 8.4545 8.4545 8.4642 8.4642 8.4940 8.4940 k = 0.0795 0.0459 0.0325 ( 7062 PWs) bands (ev): -71.0641 -71.0641 -41.2931 -41.2931 -38.0189 -38.0189 -37.7308 -37.7308 -37.7308 -37.7308 -6.0636 -6.0636 3.6913 3.6913 4.1422 4.1422 4.2946 4.2946 6.3110 6.3110 8.4817 8.4817 8.4920 8.4920 8.5375 8.5375 k = 0.0909 0.0525 0.0371 ( 7050 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0189 -38.0189 -37.7308 -37.7308 -37.7308 -37.7308 -6.0525 -6.0525 3.5740 3.5740 4.1207 4.1207 4.2798 4.2798 6.3916 6.3916 8.5118 8.5118 8.5229 8.5229 8.5888 8.5888 k = 0.1023 0.0590 0.0418 ( 7060 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0189 -38.0189 -37.7308 -37.7308 -37.7308 -37.7308 -6.0401 -6.0401 3.4500 3.4500 4.1001 4.1001 4.2634 4.2634 6.4692 6.4692 8.5442 8.5442 8.5562 8.5562 8.6478 8.6478 k = 0.1136 0.0656 0.0464 ( 7066 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0189 -38.0189 -37.7308 -37.7308 -37.7308 -37.7308 -6.0263 -6.0263 3.3217 3.3217 4.0798 4.0798 4.2457 4.2457 6.5423 6.5423 8.5785 8.5785 8.5914 8.5914 8.7145 8.7145 k = 0.1250 0.0722 0.0510 ( 7066 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0189 -38.0189 -37.7308 -37.7308 -37.7308 -37.7308 -6.0112 -6.0112 3.1907 3.1907 4.0592 4.0592 4.2268 4.2268 6.6100 6.6100 8.6140 8.6140 8.6277 8.6277 8.7887 8.7887 k = 0.1364 0.0787 0.0557 ( 7084 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0189 -38.0189 -37.7308 -37.7308 -37.7308 -37.7308 -5.9948 -5.9948 3.0581 3.0581 4.0384 4.0384 4.2070 4.2070 6.6716 6.6716 8.6498 8.6498 8.6643 8.6643 8.8699 8.8699 k = 0.1477 0.0853 0.0603 ( 7084 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0189 -38.0189 -37.7309 -37.7309 -37.7308 -37.7308 -5.9773 -5.9773 2.9248 2.9248 4.0171 4.0171 4.1863 4.1863 6.7269 6.7269 8.6851 8.6851 8.7004 8.7004 8.9574 8.9574 k = 0.1591 0.0919 0.0649 ( 7081 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0189 -38.0189 -37.7309 -37.7309 -37.7308 -37.7308 -5.9585 -5.9585 2.7914 2.7914 3.9955 3.9955 4.1649 4.1649 6.7757 6.7757 8.7189 8.7189 8.7349 8.7349 9.0505 9.0505 k = 0.1705 0.0984 0.0696 ( 7099 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0189 -38.0189 -37.7309 -37.7309 -37.7308 -37.7308 -5.9387 -5.9387 2.6586 2.6586 3.9736 3.9736 4.1430 4.1430 6.8184 6.8184 8.7505 8.7505 8.7669 8.7669 9.1482 9.1482 k = 0.1818 0.1050 0.0742 ( 7099 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0189 -38.0189 -37.7309 -37.7309 -37.7308 -37.7308 -5.9178 -5.9178 2.5269 2.5269 3.9515 3.9515 4.1207 4.1207 6.8553 6.8553 8.7788 8.7788 8.7955 8.7955 9.2494 9.2494 k = 0.1932 0.1115 0.0789 ( 7087 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0189 -38.0189 -37.7309 -37.7309 -37.7308 -37.7308 -5.8960 -5.8960 2.3965 2.3965 3.9292 3.9292 4.0982 4.0982 6.8868 6.8868 8.8029 8.8029 8.8198 8.8198 9.3529 9.3529 k = 0.2045 0.1181 0.0835 ( 7090 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0189 -38.0189 -37.7309 -37.7309 -37.7308 -37.7308 -5.8732 -5.8732 2.2679 2.2679 3.9070 3.9070 4.0756 4.0756 6.9134 6.9134 8.8222 8.8222 8.8390 8.8390 9.4576 9.4576 k = 0.2159 0.1247 0.0881 ( 7081 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0190 -38.0190 -37.7310 -37.7310 -37.7308 -37.7308 -5.8497 -5.8497 2.1414 2.1414 3.8848 3.8848 4.0530 4.0530 6.9356 6.9356 8.8360 8.8360 8.8526 8.8526 9.5624 9.5624 k = 0.2273 0.1312 0.0928 ( 7081 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0190 -38.0190 -37.7310 -37.7310 -37.7308 -37.7308 -5.8255 -5.8255 2.0172 2.0172 3.8628 3.8628 4.0306 4.0306 6.9539 6.9539 8.8440 8.8440 8.8603 8.8603 9.6662 9.6662 k = 0.2386 0.1378 0.0974 ( 7075 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0190 -38.0190 -37.7310 -37.7310 -37.7308 -37.7308 -5.8006 -5.8006 1.8957 1.8957 3.8411 3.8411 4.0084 4.0084 6.9688 6.9688 8.8463 8.8463 8.8620 8.8620 9.7678 9.7678 k = 0.2500 0.1443 0.1021 ( 7075 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0190 -38.0190 -37.7310 -37.7310 -37.7308 -37.7308 -5.7753 -5.7753 1.7771 1.7771 3.8198 3.8198 3.9866 3.9866 6.9808 6.9808 8.8430 8.8430 8.8581 8.8581 9.8664 9.8664 k = 0.2614 0.1509 0.1067 ( 7087 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0190 -38.0190 -37.7310 -37.7310 -37.7308 -37.7308 -5.7495 -5.7495 1.6616 1.6616 3.7989 3.7989 3.9652 3.9652 6.9901 6.9901 8.8346 8.8346 8.8489 8.8489 9.9610 9.9610 k = 0.2727 0.1575 0.1113 ( 7081 PWs) bands (ev): -71.0641 -71.0641 -41.2930 -41.2930 -38.0190 -38.0190 -37.7311 -37.7311 -37.7308 -37.7308 -5.7235 -5.7235 1.5495 1.5495 3.7785 3.7785 3.9443 3.9443 6.9971 6.9971 8.8216 8.8216 8.8352 8.8352 10.0509 10.0509 k = 0.2841 0.1640 0.1160 ( 7081 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0190 -38.0190 -37.7311 -37.7311 -37.7308 -37.7308 -5.6973 -5.6973 1.4409 1.4409 3.7588 3.7588 3.9241 3.9241 7.0022 7.0022 8.8048 8.8048 8.8175 8.8175 10.1354 10.1354 k = 0.2955 0.1706 0.1206 ( 7084 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0190 -38.0190 -37.7311 -37.7311 -37.7308 -37.7308 -5.6711 -5.6711 1.3362 1.3362 3.7397 3.7397 3.9046 3.9046 7.0057 7.0057 8.7849 8.7849 8.7968 8.7968 10.2142 10.2142 k = 0.3068 0.1771 0.1253 ( 7084 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0190 -38.0190 -37.7311 -37.7311 -37.7308 -37.7308 -5.6450 -5.6450 1.2355 1.2355 3.7213 3.7213 3.8858 3.8858 7.0077 7.0077 8.7626 8.7626 8.7738 8.7738 10.2869 10.2869 k = 0.3182 0.1837 0.1299 ( 7084 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0190 -38.0190 -37.7311 -37.7311 -37.7308 -37.7308 -5.6192 -5.6192 1.1390 1.1390 3.7038 3.7038 3.8679 3.8679 7.0087 7.0087 8.7387 8.7387 8.7491 8.7491 10.3533 10.3533 k = 0.3295 0.1903 0.1345 ( 7072 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0191 -37.7311 -37.7311 -37.7309 -37.7309 -5.5938 -5.5938 1.0469 1.0469 3.6870 3.6870 3.8508 3.8508 7.0086 7.0086 8.7137 8.7137 8.7235 8.7235 10.4135 10.4135 k = 0.3409 0.1968 0.1392 ( 7072 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0191 -37.7312 -37.7312 -37.7309 -37.7309 -5.5690 -5.5690 0.9595 0.9595 3.6712 3.6712 3.8346 3.8346 7.0078 7.0078 8.6882 8.6882 8.6974 8.6974 10.4676 10.4676 k = 0.3523 0.2034 0.1438 ( 7096 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0191 -37.7312 -37.7312 -37.7309 -37.7309 -5.5449 -5.5449 0.8770 0.8770 3.6563 3.6563 3.8194 3.8194 7.0064 7.0064 8.6628 8.6628 8.6714 8.6714 10.5158 10.5158 k = 0.3636 0.2099 0.1485 ( 7087 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0191 -37.7312 -37.7312 -37.7309 -37.7309 -5.5217 -5.5217 0.7995 0.7995 3.6424 3.6424 3.8051 3.8051 7.0045 7.0045 8.6379 8.6379 8.6460 8.6460 10.5586 10.5586 k = 0.3750 0.2165 0.1531 ( 7081 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0191 -37.7312 -37.7312 -37.7309 -37.7309 -5.4996 -5.4996 0.7273 0.7273 3.6294 3.6294 3.7919 3.7919 7.0024 7.0024 8.6139 8.6139 8.6215 8.6215 10.5962 10.5962 k = 0.3864 0.2231 0.1577 ( 7069 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0191 -37.7312 -37.7312 -37.7309 -37.7309 -5.4787 -5.4787 0.6606 0.6606 3.6175 3.6175 3.7798 3.7798 7.0000 7.0000 8.5911 8.5911 8.5983 8.5983 10.6290 10.6290 k = 0.3977 0.2296 0.1624 ( 7069 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0191 -37.7312 -37.7312 -37.7309 -37.7309 -5.4592 -5.4592 0.5996 0.5996 3.6067 3.6067 3.7687 3.7687 6.9976 6.9976 8.5698 8.5698 8.5766 8.5766 10.6574 10.6574 k = 0.4091 0.2362 0.1670 ( 7063 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0191 -37.7312 -37.7312 -37.7309 -37.7309 -5.4413 -5.4413 0.5445 0.5445 3.5969 3.5969 3.7588 3.7588 6.9952 6.9952 8.5502 8.5502 8.5566 8.5566 10.6818 10.6818 k = 0.4205 0.2427 0.1716 ( 7060 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0191 -37.7312 -37.7312 -37.7309 -37.7309 -5.4250 -5.4250 0.4953 0.4953 3.5883 3.5883 3.7500 3.7500 6.9928 6.9928 8.5324 8.5324 8.5386 8.5386 10.7026 10.7026 k = 0.4318 0.2493 0.1763 ( 7069 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0191 -37.7312 -37.7312 -37.7309 -37.7309 -5.4107 -5.4107 0.4524 0.4524 3.5808 3.5808 3.7423 3.7423 6.9906 6.9906 8.5168 8.5168 8.5227 8.5227 10.7200 10.7200 k = 0.4432 0.2559 0.1809 ( 7063 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0191 -37.7312 -37.7312 -37.7309 -37.7309 -5.3982 -5.3982 0.4158 0.4158 3.5744 3.5744 3.7358 3.7358 6.9887 6.9887 8.5033 8.5033 8.5090 8.5090 10.7342 10.7342 k = 0.4545 0.2624 0.1856 ( 7078 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0191 -37.7313 -37.7313 -37.7309 -37.7309 -5.3879 -5.3879 0.3856 0.3856 3.5691 3.5691 3.7304 3.7304 6.9870 6.9870 8.4922 8.4922 8.4977 8.4977 10.7456 10.7456 k = 0.4659 0.2690 0.1902 ( 7087 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0191 -37.7313 -37.7313 -37.7309 -37.7309 -5.3798 -5.3798 0.3621 0.3621 3.5650 3.5650 3.7262 3.7262 6.9857 6.9857 8.4834 8.4834 8.4888 8.4888 10.7543 10.7543 k = 0.4773 0.2756 0.1948 ( 7087 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0191 -37.7313 -37.7313 -37.7309 -37.7309 -5.3739 -5.3739 0.3452 0.3452 3.5621 3.5621 3.7232 3.7232 6.9847 6.9847 8.4771 8.4771 8.4824 8.4824 10.7604 10.7604 k = 0.4886 0.2821 0.1995 ( 7087 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0191 -37.7313 -37.7313 -37.7309 -37.7309 -5.3704 -5.3704 0.3350 0.3350 3.5603 3.5603 3.7214 3.7214 6.9841 6.9841 8.4733 8.4733 8.4786 8.4786 10.7640 10.7640 k = 0.5000 0.2887 0.2041 ( 7120 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0191 -37.7313 -37.7313 -37.7309 -37.7309 -5.3692 -5.3692 0.3316 0.3316 3.5597 3.5597 3.7208 3.7208 6.9839 6.9839 8.4720 8.4720 8.4773 8.4773 10.7652 10.7652 k = 0.5000 0.2887 0.2041 ( 7120 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0191 -37.7313 -37.7313 -37.7309 -37.7309 -5.3692 -5.3692 0.3316 0.3316 3.5597 3.5597 3.7208 3.7208 6.9839 6.9839 8.4720 8.4720 8.4773 8.4773 10.7652 10.7652 k = 0.5039 0.2774 0.2105 ( 7083 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0191 -37.7313 -37.7313 -37.7309 -37.7309 -5.3688 -5.3688 0.3321 0.3332 3.5543 3.5572 3.7167 3.7167 6.9891 6.9908 8.4709 8.4713 8.4798 8.4799 10.7698 10.7704 k = 0.5078 0.2661 0.2169 ( 7079 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0191 -37.7313 -37.7313 -37.7309 -37.7309 -5.3675 -5.3675 0.3345 0.3367 3.5404 3.5465 3.7045 3.7049 7.0062 7.0094 8.4635 8.4643 8.4921 8.4922 10.7842 10.7854 k = 0.5117 0.2548 0.2233 ( 7083 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0191 -37.7313 -37.7313 -37.7309 -37.7309 -5.3654 -5.3653 0.3388 0.3421 3.5173 3.5268 3.6859 3.6869 7.0341 7.0388 8.4513 8.4525 8.5135 8.5135 10.8075 10.8093 k = 0.5156 0.2436 0.2296 ( 7075 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0191 -38.0191 -37.7313 -37.7313 -37.7309 -37.7309 -5.3625 -5.3624 0.3450 0.3495 3.4839 3.4970 3.6629 3.6648 7.0713 7.0771 8.4360 8.4379 8.5433 8.5434 10.8384 10.8409 k = 0.5195 0.2323 0.2360 ( 7074 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0191 -38.0191 -37.7313 -37.7313 -37.7309 -37.7309 -5.3587 -5.3586 0.3532 0.3589 3.4396 3.4561 3.6376 3.6404 7.1157 7.1223 8.4198 8.4225 8.5815 8.5815 10.8755 10.8786 k = 0.5234 0.2210 0.2424 ( 7072 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7309 -37.7309 -5.3542 -5.3540 0.3633 0.3701 3.3848 3.4044 3.6113 3.6149 7.1646 7.1716 8.4052 8.4089 8.6278 8.6278 10.9167 10.9204 k = 0.5273 0.2097 0.2488 ( 7073 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7309 -37.7309 -5.3489 -5.3487 0.3752 0.3833 3.3205 3.3427 3.5845 3.5884 7.2145 7.2214 8.3950 8.4002 8.6819 8.6820 10.9598 10.9641 k = 0.5312 0.1985 0.2552 ( 7069 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7309 -37.7309 -5.3428 -5.3426 0.3890 0.3984 3.2484 3.2728 3.5571 3.5611 7.2618 7.2681 8.3929 8.4000 8.7437 8.7438 11.0022 11.0071 k = 0.5352 0.1872 0.2615 ( 7073 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7309 -37.7309 -5.3361 -5.3358 0.4046 0.4154 3.1699 3.1963 3.5288 3.5328 7.3025 7.3075 8.4026 8.4119 8.8129 8.8130 11.0411 11.0465 k = 0.5391 0.1759 0.2679 ( 7071 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7309 -37.7309 -5.3287 -5.3284 0.4220 0.4342 3.0864 3.1147 3.4996 3.5035 7.3328 7.3362 8.4272 8.4391 8.8891 8.8893 11.0733 11.0792 k = 0.5430 0.1646 0.2743 ( 7075 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7309 -37.7309 -5.3206 -5.3203 0.4411 0.4549 2.9991 3.0293 3.4694 3.4731 7.3502 7.3519 8.4690 8.4837 8.9722 8.9724 11.0957 11.1019 k = 0.5469 0.1534 0.2807 ( 7069 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7309 -37.7309 -5.3120 -5.3117 0.4619 0.4773 2.9092 2.9412 3.4383 3.4419 7.3537 7.3539 8.5285 8.5459 9.0619 9.0621 11.1051 11.1114 k = 0.5508 0.1421 0.2870 ( 7061 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7310 -37.7309 -5.3029 -5.3025 0.4843 0.5015 2.8175 2.8513 3.4064 3.4098 7.3428 7.3446 8.6044 8.6245 9.1578 9.1580 11.0989 11.1050 k = 0.5547 0.1308 0.2934 ( 7057 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7310 -37.7310 -5.2934 -5.2929 0.5082 0.5273 2.7249 2.7607 3.3738 3.3771 7.3211 7.3242 8.6944 8.7170 9.2597 9.2600 11.0755 11.0814 k = 0.5586 0.1195 0.2998 ( 7059 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7310 -37.7310 -5.2834 -5.2830 0.5335 0.5547 2.6321 2.6700 3.3408 3.3439 7.2907 7.2950 8.7956 8.8205 9.3672 9.3676 11.0350 11.0405 k = 0.5625 0.1083 0.3062 ( 7059 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7310 -37.7310 -5.2732 -5.2727 0.5602 0.5836 2.5398 2.5799 3.3075 3.3105 7.2539 7.2590 8.9050 8.9323 9.4802 9.4806 10.9792 10.9846 k = 0.5664 0.0970 0.3126 ( 7055 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7310 -37.7310 -5.2627 -5.2622 0.5881 0.6139 2.4486 2.4910 3.2741 3.2770 7.2124 7.2183 9.0196 9.0494 9.5982 9.5988 10.9113 10.9169 k = 0.5703 0.0857 0.3189 ( 7053 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7310 -37.7310 -5.2520 -5.2515 0.6170 0.6456 2.3590 2.4041 3.2407 3.2435 7.1677 7.1742 9.1362 9.1689 9.7211 9.7217 10.8356 10.8421 k = 0.5742 0.0744 0.3253 ( 7050 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7310 -37.7310 -5.2413 -5.2407 0.6467 0.6783 2.2716 2.3196 3.2076 3.2103 7.1210 7.1280 9.2515 9.2873 9.8484 9.8492 10.7572 10.7654 k = 0.5781 0.0631 0.3317 ( 7057 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7310 -37.7310 -5.2305 -5.2299 0.6770 0.7119 2.1869 2.2382 3.1748 3.1775 7.0731 7.0805 9.3606 9.4003 9.9799 9.9810 10.6820 10.6927 k = 0.5820 0.0519 0.3381 ( 7057 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0192 -37.7313 -37.7312 -37.7310 -37.7310 -5.2199 -5.2193 0.7075 0.7462 2.1056 2.1605 3.1426 3.1452 7.0246 7.0324 9.4574 9.5014 10.1151 10.1165 10.6176 10.6317 k = 0.5859 0.0406 0.3445 ( 7053 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0192 -37.7313 -37.7312 -37.7310 -37.7310 -5.2094 -5.2088 0.7381 0.7808 2.0282 2.0870 3.1111 3.1137 6.9763 6.9844 9.5332 9.5815 10.2535 10.2555 10.5743 10.5917 k = 0.5898 0.0293 0.3508 ( 7045 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0192 -37.7313 -37.7312 -37.7311 -37.7310 -5.1993 -5.1986 0.7681 0.8154 1.9553 2.0186 3.0804 3.0829 6.9284 6.9367 9.5786 9.6300 10.3940 10.3973 10.5635 10.5825 k = 0.5938 0.0180 0.3572 ( 7045 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7310 -5.1895 -5.1888 0.7970 0.8493 1.8879 1.9560 3.0507 3.0531 6.8813 6.8899 9.5877 9.6394 10.5327 10.5409 10.5964 10.6109 k = 0.5977 0.0068 0.3636 ( 7045 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7310 -5.1802 -5.1796 0.8243 0.8819 1.8266 1.9000 3.0220 3.0244 6.8352 6.8440 9.5620 9.6116 10.6424 10.6690 10.6917 10.6971 k = 0.6016-0.0045 0.3700 ( 7057 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7310 -5.1716 -5.1709 0.8492 0.9123 1.7727 1.8515 2.9944 2.9969 6.7905 6.7995 9.5092 9.5557 10.7402 10.7618 10.8351 10.8379 k = 0.6055-0.0158 0.3764 ( 7062 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7310 -5.1636 -5.1629 0.8710 0.9394 1.7274 1.8114 2.9681 2.9706 6.7473 6.7564 9.4382 9.4815 10.8506 10.8691 10.9797 10.9816 k = 0.6094-0.0271 0.3827 ( 7056 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7310 -5.1564 -5.1557 0.8888 0.9621 1.6919 1.7806 2.9432 2.9457 6.7057 6.7149 9.3559 9.3964 10.9678 10.9845 11.1209 11.1224 k = 0.6133-0.0383 0.3891 ( 7054 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1501 -5.1494 0.9022 0.9791 1.6677 1.7599 2.9197 2.9222 6.6659 6.6752 9.2671 9.3052 11.0846 11.1005 11.2549 11.2563 k = 0.6172-0.0496 0.3955 ( 7056 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1449 -5.1441 0.9109 0.9896 1.6555 1.7495 2.8977 2.9002 6.6280 6.6373 9.1749 9.2110 11.1941 11.2100 11.3763 11.3778 k = 0.6211-0.0609 0.4019 ( 7053 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1407 -5.1400 0.9149 0.9936 1.6556 1.7495 2.8772 2.8797 6.5922 6.6015 9.0812 9.1156 11.2894 11.3057 11.4789 11.4806 k = 0.6250-0.0722 0.4082 ( 7030 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1377 -5.1370 0.9150 0.9916 1.6674 1.7593 2.8584 2.8610 6.5584 6.5677 8.9875 9.0205 11.3644 11.3807 11.5570 11.5589 k = 0.6250-0.0722 0.4082 ( 7030 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1377 -5.1370 0.9150 0.9916 1.6674 1.7593 2.8584 2.8610 6.5584 6.5677 8.9875 9.0205 11.3644 11.3807 11.5570 11.5589 k = 0.6181-0.0682 0.4196 ( 7045 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1375 -5.1368 0.9157 0.9924 1.6683 1.7602 2.8518 2.8565 6.5671 6.5766 8.9883 9.0213 11.2775 11.2879 11.6339 11.6493 k = 0.6111-0.0642 0.4309 ( 7045 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1370 -5.1363 0.9177 0.9946 1.6709 1.7629 2.8337 2.8421 6.5932 6.6030 8.9905 9.0238 11.1327 11.1399 11.7383 11.7769 k = 0.6042-0.0601 0.4423 ( 7047 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1362 -5.1355 0.9211 0.9982 1.6753 1.7674 2.8054 2.8175 6.6360 6.6463 8.9943 9.0279 10.9796 10.9856 11.7691 11.8229 k = 0.5972-0.0561 0.4536 ( 7045 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1351 -5.1344 0.9259 1.0032 1.6814 1.7738 2.7678 2.7837 6.6945 6.7055 8.9996 9.0336 10.8253 10.8310 11.7078 11.7438 k = 0.5903-0.0521 0.4649 ( 7052 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1337 -5.1330 0.9318 1.0095 1.6892 1.7819 2.7222 2.7417 6.7675 6.7791 9.0062 9.0408 10.6719 10.6777 11.6085 11.6332 k = 0.5833-0.0481 0.4763 ( 7050 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1320 -5.1313 0.9390 1.0171 1.6987 1.7918 2.6699 2.6930 6.8533 6.8655 9.0142 9.0496 10.5207 10.5268 11.4980 11.5170 k = 0.5764-0.0441 0.4876 ( 7053 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1302 -5.1295 0.9471 1.0258 1.7098 1.8035 2.6122 2.6388 6.9505 6.9631 9.0235 9.0597 10.3724 10.3791 11.3843 11.4004 k = 0.5694-0.0401 0.4990 ( 7051 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1282 -5.1274 0.9561 1.0355 1.7225 1.8169 2.5507 2.5806 7.0570 7.0700 9.0338 9.0710 10.2279 10.2352 11.2706 11.2852 k = 0.5625-0.0361 0.5103 ( 7056 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1260 -5.1253 0.9658 1.0461 1.7367 1.8320 2.4867 2.5197 7.1709 7.1842 9.0452 9.0835 10.0880 10.0960 11.1586 11.1727 k = 0.5556-0.0321 0.5217 ( 7059 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1238 -5.1231 0.9760 1.0573 1.7524 1.8488 2.4215 2.4576 7.2900 7.3033 9.0575 9.0968 9.9537 9.9625 11.0496 11.0638 k = 0.5486-0.0281 0.5330 ( 7057 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1216 -5.1208 0.9864 1.0688 1.7693 1.8673 2.3566 2.3956 7.4118 7.4249 9.0705 9.1107 9.8262 9.8357 10.9448 10.9597 k = 0.5417-0.0241 0.5443 ( 7059 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1194 -5.1186 0.9967 1.0804 1.7872 1.8873 2.2934 2.3347 7.5333 7.5458 9.0841 9.1248 9.7072 9.7174 10.8455 10.8614 k = 0.5347-0.0200 0.5557 ( 7061 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1174 -5.1166 1.0066 1.0916 1.8059 1.9088 2.2333 2.2764 7.6506 7.6622 9.0986 9.1388 9.5985 9.6093 10.7533 10.7706 k = 0.5278-0.0160 0.5670 ( 7075 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1155 -5.1147 1.0156 1.1020 1.8246 1.9315 2.1781 2.2218 7.7590 7.7692 9.1145 9.1523 9.5023 9.5139 10.6702 10.6891 k = 0.5208-0.0120 0.5784 ( 7069 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1140 -5.1131 1.0233 1.1111 1.8424 1.9551 2.1299 2.1722 7.8529 7.8610 9.1329 9.1654 9.4201 9.4342 10.5988 10.6195 k = 0.5139-0.0080 0.5897 ( 7077 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1127 -5.1119 1.0292 1.1183 1.8576 1.9785 2.0918 2.1293 7.9257 7.9313 9.1557 9.1786 9.3524 9.3733 10.5425 10.5649 k = 0.5069-0.0040 0.6010 ( 7075 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1119 -5.1111 1.0331 1.1231 1.8677 1.9987 2.0680 2.0961 7.9717 7.9745 9.1833 9.1917 9.2996 9.3332 10.5054 10.5291 k = 0.5000-0.0000 0.6124 ( 7060 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1117 -5.1108 1.0344 1.1247 1.8711 2.0072 2.0617 2.0814 7.9873 7.9885 9.1984 9.2034 9.2729 9.3180 10.4921 10.5162 k = 0.5000-0.0000 0.6124 ( 7060 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1117 -5.1108 1.0344 1.1247 1.8711 2.0072 2.0617 2.0814 7.9873 7.9885 9.1984 9.2034 9.2729 9.3180 10.4921 10.5162 k = 0.5000 0.0080 0.6010 ( 7072 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1122 -5.1114 1.0331 1.1234 1.8629 1.9919 2.0717 2.1050 7.9845 7.9879 9.1541 9.1605 9.3251 9.3590 10.4960 10.5202 k = 0.5000 0.0160 0.5897 ( 7076 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1138 -5.1130 1.0293 1.1192 1.8444 1.9645 2.1042 2.1486 7.9778 7.9842 9.0838 9.0952 9.4039 9.4337 10.5077 10.5322 k = 0.5000 0.0241 0.5784 ( 7062 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1165 -5.1157 1.0227 1.1119 1.8244 1.9393 2.1498 2.1990 7.9679 7.9773 9.0140 9.0275 9.4878 9.5170 10.5271 10.5520 k = 0.5000 0.0321 0.5670 ( 7064 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1202 -5.1194 1.0131 1.1009 1.8086 1.9199 2.2025 2.2533 7.9550 7.9673 8.9464 8.9612 9.5751 9.6048 10.5541 10.5794 k = 0.5000 0.0401 0.5557 ( 7058 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1249 -5.1241 1.0003 1.0859 1.7998 1.9079 2.2597 2.3105 7.9396 7.9546 8.8814 8.8973 9.6652 9.6959 10.5882 10.6141 k = 0.5000 0.0481 0.5443 ( 7050 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1305 -5.1297 0.9842 1.0665 1.7994 1.9040 2.3199 2.3699 7.9220 7.9396 8.8190 8.8361 9.7578 9.7898 10.6294 10.6559 k = 0.5000 0.0561 0.5330 ( 7048 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1370 -5.1362 0.9647 1.0428 1.8081 1.9085 2.3822 2.4309 7.9027 7.9226 8.7593 8.7776 9.8527 9.8861 10.6772 10.7044 k = 0.5000 0.0642 0.5217 ( 7048 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1444 -5.1436 0.9420 1.0153 1.8258 1.9216 2.4460 2.4932 7.8822 7.9042 8.7023 8.7218 9.9495 9.9842 10.7314 10.7591 k = 0.5000 0.0722 0.5103 ( 7040 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1525 -5.1518 0.9164 0.9845 1.8523 1.9430 2.5107 2.5564 7.8609 7.8848 8.6481 8.6687 10.0478 10.0837 10.7914 10.8197 k = 0.5000 0.0802 0.4990 ( 7048 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1613 -5.1606 0.8884 0.9512 1.8869 1.9724 2.5760 2.6200 7.8391 7.8646 8.5967 8.6184 10.1471 10.1841 10.8570 10.8856 k = 0.5000 0.0882 0.4876 ( 7046 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7310 -5.1707 -5.1700 0.8585 0.9159 1.9291 2.0093 2.6415 2.6838 7.8172 7.8440 8.5482 8.5708 10.2466 10.2847 10.9270 10.9560 k = 0.5000 0.0962 0.4763 ( 7062 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7310 -5.1807 -5.1800 0.8271 0.8795 1.9780 2.0533 2.7069 2.7475 7.7954 7.8233 8.5025 8.5260 10.3454 10.3847 10.9992 11.0286 k = 0.5000 0.1042 0.4649 ( 7050 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7310 -5.1911 -5.1904 0.7947 0.8425 2.0332 2.1038 2.7718 2.8108 7.7739 7.8026 8.4600 8.4842 10.4421 10.4831 11.0629 11.0931 k = 0.5000 0.1123 0.4536 ( 7050 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0192 -37.7313 -37.7312 -37.7311 -37.7310 -5.2018 -5.2011 0.7619 0.8053 2.0940 2.1603 2.8360 2.8733 7.7528 7.7819 8.4206 8.4453 10.5336 10.5785 11.0462 11.0685 k = 0.5000 0.1203 0.4423 ( 7052 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0192 -37.7313 -37.7312 -37.7310 -37.7310 -5.2128 -5.2121 0.7289 0.7683 2.1599 2.2221 2.8993 2.9349 7.7319 7.7612 8.3847 8.4097 10.6095 10.6680 10.8845 10.9110 k = 0.5000 0.1283 0.4309 ( 7052 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0192 -37.7313 -37.7312 -37.7310 -37.7310 -5.2239 -5.2233 0.6962 0.7319 2.2304 2.2889 2.9613 2.9953 7.7112 7.7402 8.3526 8.3776 10.6003 10.6675 10.7737 10.8092 k = 0.5000 0.1363 0.4196 ( 7054 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7310 -37.7310 -5.2352 -5.2346 0.6639 0.6963 2.3050 2.3601 3.0219 3.0542 7.6902 7.7185 8.3245 8.3492 10.4445 10.4756 10.8455 10.8484 k = 0.5000 0.1443 0.4082 ( 7066 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7310 -37.7310 -5.2464 -5.2458 0.6324 0.6618 2.3833 2.4352 3.0807 3.1114 7.6685 7.6958 8.3008 8.3249 10.2580 10.2794 10.9144 10.9185 k = 0.5000 0.1524 0.3969 ( 7058 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7310 -37.7310 -5.2575 -5.2570 0.6019 0.6285 2.4646 2.5136 3.1376 3.1667 7.6455 7.6713 8.2820 8.3051 10.0711 10.0881 10.9783 10.9825 k = 0.5000 0.1604 0.3856 ( 7064 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7310 -37.7310 -5.2685 -5.2680 0.5725 0.5966 2.5487 2.5949 3.1924 3.2199 7.6206 7.6445 8.2683 8.2901 9.8894 9.9036 11.0333 11.0361 k = 0.5000 0.1684 0.3742 ( 7062 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7310 -37.7310 -5.2792 -5.2788 0.5444 0.5662 2.6348 2.6785 3.2449 3.2707 7.5931 7.6147 8.2599 8.2801 9.7150 9.7272 11.0764 11.0781 k = 0.5000 0.1764 0.3629 ( 7060 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7310 -37.7310 -5.2896 -5.2892 0.5177 0.5374 2.7224 2.7637 3.2950 3.3191 7.5621 7.5814 8.2571 8.2754 9.5494 9.5598 11.1054 11.1076 k = 0.5000 0.1844 0.3515 ( 7066 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7310 -37.7309 -5.2996 -5.2992 0.4925 0.5102 2.8109 2.8498 3.3425 3.3648 7.5272 7.5439 8.2597 8.2760 9.3938 9.4027 11.1200 11.1234 k = 0.5000 0.1925 0.3402 ( 7072 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7309 -37.7309 -5.3092 -5.3088 0.4689 0.4848 2.8995 2.9362 3.3873 3.4079 7.4879 7.5022 8.2674 8.2817 9.2491 9.2566 11.1206 11.1250 k = 0.5000 0.2005 0.3289 ( 7074 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7309 -37.7309 -5.3182 -5.3178 0.4470 0.4612 2.9875 3.0218 3.4294 3.4482 7.4439 7.4561 8.2799 8.2922 9.1164 9.1227 11.1081 11.1131 k = 0.5000 0.2085 0.3175 ( 7074 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7309 -37.7309 -5.3266 -5.3263 0.4269 0.4395 3.0737 3.1058 3.4688 3.4857 7.3954 7.4059 8.2965 8.3069 8.9963 9.0016 11.0842 11.0894 k = 0.5000 0.2165 0.3062 ( 7076 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7309 -37.7309 -5.3344 -5.3341 0.4086 0.4197 3.1571 3.1868 3.5056 3.5206 7.3429 7.3523 8.3163 8.3251 8.8894 8.8938 11.0510 11.0561 k = 0.5000 0.2245 0.2948 ( 7070 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7309 -37.7309 -5.3415 -5.3412 0.3922 0.4019 3.2363 3.2635 3.5399 3.5530 7.2876 7.2963 8.3387 8.3459 8.7959 8.7996 11.0114 11.0161 k = 0.5000 0.2325 0.2835 ( 7070 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7309 -37.7309 -5.3478 -5.3476 0.3776 0.3860 3.3099 3.3343 3.5722 3.5831 7.2312 7.2393 8.3624 8.3683 8.7155 8.7187 10.9679 10.9722 k = 0.5000 0.2406 0.2722 ( 7068 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7309 -37.7309 -5.3534 -5.3532 0.3650 0.3721 3.3762 3.3974 3.6027 3.6113 7.1755 7.1831 8.3865 8.3912 8.6480 8.6507 10.9235 10.9272 k = 0.5000 0.2486 0.2608 ( 7068 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0191 -38.0191 -37.7313 -37.7313 -37.7309 -37.7309 -5.3582 -5.3580 0.3544 0.3602 3.4333 3.4509 3.6318 3.6379 7.1230 7.1299 8.4097 8.4134 8.5927 8.5950 10.8808 10.8839 k = 0.5000 0.2566 0.2495 ( 7082 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0191 -37.7313 -37.7313 -37.7309 -37.7309 -5.3621 -5.3620 0.3458 0.3504 3.4798 3.4935 3.6592 3.6629 7.0760 7.0820 8.4309 8.4337 8.5488 8.5507 10.8421 10.8446 k = 0.5000 0.2646 0.2381 ( 7090 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0191 -37.7313 -37.7313 -37.7309 -37.7309 -5.3652 -5.3651 0.3392 0.3426 3.5150 3.5249 3.6838 3.6856 7.0368 7.0415 8.4489 8.4509 8.5157 8.5172 10.8096 10.8115 k = 0.5000 0.2726 0.2268 ( 7084 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0191 -37.7313 -37.7313 -37.7309 -37.7309 -5.3674 -5.3674 0.3346 0.3369 3.5395 3.5457 3.7036 3.7042 7.0074 7.0107 8.4625 8.4638 8.4927 8.4937 10.7852 10.7864 k = 0.5000 0.2807 0.2155 ( 7088 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0191 -37.7313 -37.7313 -37.7309 -37.7309 -5.3688 -5.3687 0.3321 0.3332 3.5540 3.5570 3.7164 3.7165 6.9894 6.9912 8.4707 8.4713 8.4798 8.4803 10.7701 10.7707 k = 0.5000 0.2887 0.2041 ( 7120 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0191 -37.7313 -37.7313 -37.7309 -37.7309 -5.3692 -5.3692 0.3316 0.3316 3.5597 3.5597 3.7208 3.7208 6.9839 6.9839 8.4720 8.4720 8.4773 8.4773 10.7652 10.7652 k = 0.5000 0.2887 0.2041 ( 7120 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0191 -37.7313 -37.7313 -37.7309 -37.7309 -5.3692 -5.3692 0.3316 0.3316 3.5597 3.5597 3.7208 3.7208 6.9839 6.9839 8.4720 8.4720 8.4773 8.4773 10.7652 10.7652 k = 0.4961 0.2864 0.2169 ( 7083 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0191 -37.7313 -37.7313 -37.7309 -37.7309 -5.3688 -5.3688 0.3321 0.3332 3.5543 3.5572 3.7167 3.7167 6.9891 6.9908 8.4709 8.4713 8.4798 8.4799 10.7698 10.7704 k = 0.4922 0.2842 0.2296 ( 7079 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0191 -37.7313 -37.7313 -37.7309 -37.7309 -5.3675 -5.3675 0.3345 0.3367 3.5404 3.5465 3.7045 3.7049 7.0062 7.0094 8.4635 8.4643 8.4921 8.4922 10.7842 10.7854 k = 0.4883 0.2819 0.2424 ( 7083 PWs) bands (ev): -71.0641 -71.0641 -41.2929 -41.2929 -38.0191 -38.0191 -37.7313 -37.7313 -37.7309 -37.7309 -5.3654 -5.3653 0.3388 0.3421 3.5173 3.5268 3.6859 3.6869 7.0341 7.0388 8.4513 8.4525 8.5135 8.5135 10.8075 10.8093 k = 0.4844 0.2797 0.2552 ( 7075 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0191 -38.0191 -37.7313 -37.7313 -37.7309 -37.7309 -5.3625 -5.3624 0.3450 0.3495 3.4839 3.4970 3.6629 3.6648 7.0713 7.0771 8.4360 8.4379 8.5433 8.5434 10.8384 10.8409 k = 0.4805 0.2774 0.2679 ( 7074 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0191 -38.0191 -37.7313 -37.7313 -37.7309 -37.7309 -5.3587 -5.3586 0.3532 0.3589 3.4396 3.4561 3.6376 3.6404 7.1157 7.1223 8.4198 8.4225 8.5815 8.5815 10.8755 10.8786 k = 0.4766 0.2751 0.2807 ( 7072 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7309 -37.7309 -5.3542 -5.3540 0.3633 0.3701 3.3848 3.4044 3.6113 3.6149 7.1646 7.1716 8.4052 8.4089 8.6278 8.6278 10.9167 10.9204 k = 0.4727 0.2729 0.2934 ( 7073 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7309 -37.7309 -5.3489 -5.3487 0.3752 0.3833 3.3205 3.3427 3.5845 3.5884 7.2145 7.2214 8.3950 8.4002 8.6819 8.6820 10.9598 10.9641 k = 0.4688 0.2706 0.3062 ( 7069 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7309 -37.7309 -5.3428 -5.3426 0.3890 0.3984 3.2484 3.2728 3.5571 3.5611 7.2618 7.2681 8.3929 8.4000 8.7437 8.7438 11.0022 11.0071 k = 0.4648 0.2684 0.3189 ( 7073 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7309 -37.7309 -5.3361 -5.3358 0.4046 0.4154 3.1699 3.1963 3.5288 3.5328 7.3025 7.3075 8.4026 8.4119 8.8129 8.8130 11.0411 11.0465 k = 0.4609 0.2661 0.3317 ( 7071 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7309 -37.7309 -5.3287 -5.3284 0.4220 0.4342 3.0864 3.1147 3.4996 3.5035 7.3328 7.3362 8.4272 8.4391 8.8891 8.8893 11.0733 11.0792 k = 0.4570 0.2639 0.3445 ( 7075 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7309 -37.7309 -5.3206 -5.3203 0.4411 0.4549 2.9991 3.0293 3.4694 3.4731 7.3502 7.3519 8.4690 8.4837 8.9722 8.9724 11.0957 11.1019 k = 0.4531 0.2616 0.3572 ( 7069 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7309 -37.7309 -5.3120 -5.3117 0.4619 0.4773 2.9092 2.9412 3.4383 3.4419 7.3537 7.3539 8.5285 8.5459 9.0619 9.0621 11.1051 11.1114 k = 0.4492 0.2594 0.3700 ( 7061 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7310 -37.7309 -5.3029 -5.3025 0.4843 0.5015 2.8175 2.8513 3.4064 3.4098 7.3428 7.3446 8.6044 8.6245 9.1578 9.1580 11.0989 11.1050 k = 0.4453 0.2571 0.3827 ( 7057 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7310 -37.7310 -5.2934 -5.2929 0.5082 0.5273 2.7249 2.7607 3.3738 3.3771 7.3211 7.3242 8.6944 8.7170 9.2597 9.2600 11.0755 11.0814 k = 0.4414 0.2548 0.3955 ( 7059 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7310 -37.7310 -5.2834 -5.2830 0.5335 0.5547 2.6321 2.6700 3.3408 3.3439 7.2907 7.2950 8.7956 8.8205 9.3672 9.3676 11.0350 11.0405 k = 0.4375 0.2526 0.4082 ( 7059 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7310 -37.7310 -5.2732 -5.2727 0.5602 0.5836 2.5398 2.5799 3.3075 3.3105 7.2539 7.2590 8.9050 8.9323 9.4802 9.4806 10.9792 10.9846 k = 0.4336 0.2503 0.4210 ( 7055 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7310 -37.7310 -5.2627 -5.2622 0.5881 0.6139 2.4486 2.4910 3.2741 3.2770 7.2124 7.2183 9.0196 9.0494 9.5982 9.5988 10.9113 10.9169 k = 0.4297 0.2481 0.4338 ( 7053 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7310 -37.7310 -5.2520 -5.2515 0.6170 0.6456 2.3590 2.4041 3.2407 3.2435 7.1677 7.1742 9.1362 9.1688 9.7211 9.7217 10.8356 10.8421 k = 0.4258 0.2458 0.4465 ( 7050 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7310 -37.7310 -5.2413 -5.2407 0.6467 0.6783 2.2716 2.3196 3.2076 3.2103 7.1210 7.1280 9.2515 9.2873 9.8484 9.8492 10.7572 10.7654 k = 0.4219 0.2436 0.4593 ( 7057 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0191 -37.7313 -37.7312 -37.7310 -37.7310 -5.2305 -5.2299 0.6770 0.7119 2.1869 2.2382 3.1748 3.1775 7.0731 7.0805 9.3606 9.4003 9.9799 9.9810 10.6820 10.6927 k = 0.4180 0.2413 0.4720 ( 7057 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0192 -37.7313 -37.7312 -37.7310 -37.7310 -5.2199 -5.2193 0.7075 0.7462 2.1056 2.1605 3.1426 3.1452 7.0246 7.0324 9.4574 9.5014 10.1151 10.1165 10.6176 10.6317 k = 0.4141 0.2391 0.4848 ( 7053 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0192 -37.7313 -37.7312 -37.7310 -37.7310 -5.2094 -5.2088 0.7381 0.7808 2.0282 2.0870 3.1111 3.1137 6.9763 6.9844 9.5332 9.5815 10.2535 10.2555 10.5743 10.5917 k = 0.4102 0.2368 0.4976 ( 7045 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0192 -38.0192 -37.7313 -37.7312 -37.7311 -37.7310 -5.1993 -5.1986 0.7681 0.8154 1.9553 2.0186 3.0804 3.0829 6.9284 6.9367 9.5786 9.6300 10.3940 10.3973 10.5635 10.5825 k = 0.4062 0.2345 0.5103 ( 7045 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7310 -5.1895 -5.1888 0.7970 0.8493 1.8879 1.9560 3.0507 3.0531 6.8813 6.8899 9.5877 9.6394 10.5327 10.5409 10.5964 10.6109 k = 0.4023 0.2323 0.5231 ( 7045 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7310 -5.1802 -5.1796 0.8243 0.8819 1.8266 1.9000 3.0220 3.0244 6.8352 6.8440 9.5620 9.6116 10.6424 10.6690 10.6917 10.6971 k = 0.3984 0.2300 0.5358 ( 7057 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7310 -5.1716 -5.1709 0.8492 0.9123 1.7727 1.8515 2.9944 2.9969 6.7905 6.7995 9.5092 9.5557 10.7402 10.7618 10.8351 10.8379 k = 0.3945 0.2278 0.5486 ( 7062 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7310 -5.1636 -5.1629 0.8710 0.9394 1.7274 1.8114 2.9681 2.9706 6.7473 6.7564 9.4382 9.4815 10.8506 10.8691 10.9797 10.9816 k = 0.3906 0.2255 0.5613 ( 7056 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7310 -5.1564 -5.1557 0.8888 0.9621 1.6919 1.7806 2.9432 2.9457 6.7057 6.7149 9.3559 9.3964 10.9678 10.9845 11.1209 11.1224 k = 0.3867 0.2233 0.5741 ( 7054 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1501 -5.1494 0.9022 0.9791 1.6677 1.7599 2.9197 2.9222 6.6659 6.6752 9.2671 9.3052 11.0846 11.1005 11.2549 11.2563 k = 0.3828 0.2210 0.5869 ( 7056 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1449 -5.1441 0.9109 0.9896 1.6555 1.7495 2.8977 2.9002 6.6280 6.6373 9.1749 9.2110 11.1941 11.2100 11.3763 11.3778 k = 0.3789 0.2188 0.5996 ( 7053 PWs) bands (ev): -71.0641 -71.0641 -41.2928 -41.2928 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1407 -5.1400 0.9149 0.9936 1.6556 1.7495 2.8772 2.8797 6.5922 6.6015 9.0812 9.1156 11.2894 11.3057 11.4789 11.4806 k = 0.3750 0.2165 0.6124 ( 7030 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1377 -5.1370 0.9150 0.9916 1.6674 1.7593 2.8584 2.8610 6.5584 6.5677 8.9875 9.0205 11.3644 11.3807 11.5570 11.5589 k = 0.6250-0.0722 0.4082 ( 7030 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7312 -37.7311 -37.7311 -5.1377 -5.1370 0.9150 0.9916 1.6674 1.7593 2.8584 2.8610 6.5584 6.5677 8.9875 9.0205 11.3644 11.3807 11.5570 11.5589 k = 0.6181-0.0842 0.4082 ( 7046 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7314 -37.7312 -37.7311 -37.7311 -5.1338 -5.1331 0.9107 0.9819 1.7024 1.7888 2.8271 2.8298 6.4999 6.5091 8.8227 8.8535 11.4797 11.4959 11.6732 11.6752 k = 0.6111-0.0962 0.4082 ( 7042 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7314 -37.7312 -37.7311 -37.7311 -5.1307 -5.1300 0.9041 0.9694 1.7455 1.8258 2.7973 2.8001 6.4407 6.4497 8.6620 8.6908 11.5991 11.6157 11.7909 11.7932 k = 0.6042-0.1083 0.4082 ( 7052 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7314 -37.7313 -37.7311 -37.7311 -5.1283 -5.1276 0.8956 0.9547 1.7952 1.8693 2.7691 2.7721 6.3803 6.3891 8.5071 8.5342 11.7215 11.7388 11.9098 11.9123 k = 0.5972-0.1203 0.4082 ( 7052 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7314 -37.7313 -37.7311 -37.7311 -5.1264 -5.1258 0.8856 0.9387 1.8505 1.9184 2.7426 2.7457 6.3188 6.3272 8.3596 8.3850 11.8458 11.8642 12.0294 12.0323 k = 0.5903-0.1323 0.4082 ( 7036 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7314 -37.7313 -37.7311 -37.7311 -5.1251 -5.1246 0.8746 0.9219 1.9100 1.9721 2.7178 2.7211 6.2559 6.2638 8.2206 8.2444 11.9711 11.9909 12.1492 12.1526 k = 0.5833-0.1443 0.4082 ( 7038 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7314 -37.7313 -37.7311 -37.7311 -5.1243 -5.1237 0.8632 0.9051 1.9727 2.0292 2.6948 2.6983 6.1918 6.1991 8.0911 8.1132 12.0965 12.1179 12.2688 12.2727 k = 0.5764-0.1564 0.4082 ( 7042 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7314 -37.7313 -37.7311 -37.7311 -5.1238 -5.1233 0.8515 0.8885 2.0374 2.0888 2.6737 2.6773 6.1265 6.1331 7.9718 7.9923 12.2213 12.2443 12.3875 12.3918 k = 0.5694-0.1684 0.4082 ( 7048 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7314 -37.7313 -37.7311 -37.7311 -5.1236 -5.1231 0.8401 0.8725 2.1028 2.1494 2.6545 2.6584 6.0605 6.0663 7.8634 7.8821 12.3444 12.3691 12.5045 12.5092 k = 0.5625-0.1804 0.4082 ( 7038 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7314 -37.7313 -37.7311 -37.7311 -5.1236 -5.1232 0.8292 0.8574 2.1678 2.2099 2.6374 2.6416 5.9944 5.9994 7.7662 7.7831 12.4648 12.4910 12.6189 12.6241 k = 0.5556-0.1925 0.4082 ( 7044 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7314 -37.7313 -37.7311 -37.7311 -5.1238 -5.1234 0.8191 0.8433 2.2309 2.2688 2.6226 2.6271 5.9292 5.9334 7.6803 7.6954 12.5813 12.6086 12.7299 12.7351 k = 0.5486-0.2045 0.4082 ( 7058 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7314 -37.7313 -37.7311 -37.7311 -5.1241 -5.1238 0.8099 0.8305 2.2908 2.3247 2.6103 2.6151 5.8661 5.8694 7.6057 7.6189 12.6923 12.7200 12.8361 12.8412 k = 0.5417-0.2165 0.4082 ( 7054 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7314 -37.7313 -37.7311 -37.7311 -5.1245 -5.1242 0.8018 0.8190 2.3457 2.3755 2.6010 2.6059 5.8065 5.8090 7.5422 7.5535 12.7962 12.8233 12.9362 12.9407 k = 0.5347-0.2285 0.4082 ( 7058 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7314 -37.7313 -37.7311 -37.7311 -5.1249 -5.1246 0.7949 0.8090 2.3938 2.4194 2.5953 2.6002 5.7520 5.7538 7.4895 7.4988 12.8907 12.9159 13.0283 13.0317 k = 0.5278-0.2406 0.4082 ( 7064 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7313 -37.7311 -37.7311 -5.1252 -5.1250 0.7894 0.8005 2.4331 2.4539 2.5942 2.5984 5.7042 5.7055 7.4472 7.4546 12.9736 12.9956 13.1100 13.1120 k = 0.5208-0.2526 0.4082 ( 7064 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7313 -37.7311 -37.7311 -5.1255 -5.1254 0.7853 0.7935 2.4621 2.4774 2.5979 2.6008 5.6650 5.6658 7.4149 7.4205 13.0423 13.0599 13.1785 13.1792 k = 0.5139-0.2646 0.4082 ( 7062 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0193 -38.0192 -37.7313 -37.7313 -37.7311 -37.7311 -5.1258 -5.1257 0.7827 0.7882 2.4808 2.4905 2.6047 2.6060 5.6358 5.6362 7.3924 7.3961 13.0944 13.1066 13.2303 13.2304 k = 0.5069-0.2766 0.4082 ( 7062 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0192 -38.0192 -37.7313 -37.7313 -37.7311 -37.7311 -5.1259 -5.1259 0.7817 0.7844 2.4913 2.4959 2.6108 2.6112 5.6177 5.6179 7.3794 7.3812 13.1279 13.1341 13.2626 13.2629 k = 0.5000-0.2887 0.4082 ( 7046 PWs) bands (ev): -71.0641 -71.0641 -41.2927 -41.2927 -38.0192 -38.0192 -37.7313 -37.7313 -37.7311 -37.7311 -5.1259 -5.1259 0.7822 0.7822 2.4959 2.4959 2.6133 2.6133 5.6117 5.6117 7.3757 7.3757 13.1413 13.1413 13.2738 13.2738 Writing output data file LiMgAs.save init_run : 0.50s CPU 0.31s WALL ( 1 calls) electrons : 198.30s CPU 108.80s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.09s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 198.30s CPU 108.79s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.04s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.32s WALL ( 339 calls) cegterg : 177.11s CPU 95.87s WALL ( 360 calls) Called by sum_band: Called by *egterg: h_psi : 136.40s CPU 72.88s WALL ( 5734 calls) s_psi : 1.66s CPU 0.92s WALL ( 5734 calls) g_psi : 0.34s CPU 0.17s WALL ( 5035 calls) cdiaghg : 39.93s CPU 22.35s WALL ( 5374 calls) cegterg:over : 5.70s CPU 3.09s WALL ( 5035 calls) cegterg:upda : 5.92s CPU 3.16s WALL ( 5035 calls) cegterg:last : 2.62s CPU 1.52s WALL ( 1038 calls) cdiaghg:chol : 2.32s CPU 1.30s WALL ( 5374 calls) cdiaghg:inve : 0.76s CPU 0.42s WALL ( 5374 calls) cdiaghg:para : 2.34s CPU 1.34s WALL ( 10748 calls) Called by h_psi: h_psi:vloc : 131.34s CPU 70.31s WALL ( 5734 calls) h_psi:vnl : 4.69s CPU 2.42s WALL ( 5734 calls) add_vuspsi : 2.21s CPU 1.08s WALL ( 5734 calls) General routines calbec : 2.44s CPU 1.32s WALL ( 5734 calls) fft : 0.06s CPU 0.03s WALL ( 15 calls) fftw : 125.26s CPU 66.94s WALL ( 323880 calls) davcio : 0.54s CPU 0.80s WALL ( 678 calls) Parallel routines fft_scatter : 52.58s CPU 28.18s WALL ( 323895 calls) PWSCF : 3m31.20s CPU 2m14.46s WALL This run was terminated on: 21:16:42 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=