Program PWSCF v.5.4.0 starts on 10Feb2017 at 21:14:44 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: ./LiCdAs.save/ file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 85 55 15 3141 1622 239 Max 86 56 16 3144 1636 242 Sum 3091 1981 559 113131 58623 8657 bravais-lattice index = 14 lattice parameter (alat) = 8.3675 a.u. unit-cell volume = 414.2626 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 639.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.367523 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 Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 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 atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) As 5.00 74.92160 As( 1.00) Li 3.00 6.94100 Li( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 337 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 2) = ( 0.0098039 -0.0056603 0.0080049), wk = 0.0029674 k( 3) = ( 0.0196078 -0.0113206 0.0160097), wk = 0.0029674 k( 4) = ( 0.0294118 -0.0169809 0.0240146), wk = 0.0029674 k( 5) = ( 0.0392157 -0.0226412 0.0320195), wk = 0.0029674 k( 6) = ( 0.0490196 -0.0283015 0.0400243), wk = 0.0029674 k( 7) = ( 0.0588235 -0.0339618 0.0480292), wk = 0.0029674 k( 8) = ( 0.0686275 -0.0396221 0.0560341), wk = 0.0029674 k( 9) = ( 0.0784314 -0.0452824 0.0640389), wk = 0.0029674 k( 10) = ( 0.0882353 -0.0509427 0.0720438), wk = 0.0029674 k( 11) = ( 0.0980392 -0.0566030 0.0800487), wk = 0.0029674 k( 12) = ( 0.1078431 -0.0622633 0.0880536), wk = 0.0029674 k( 13) = ( 0.1176471 -0.0679236 0.0960584), wk = 0.0029674 k( 14) = ( 0.1274510 -0.0735839 0.1040633), wk = 0.0029674 k( 15) = ( 0.1372549 -0.0792442 0.1120682), wk = 0.0029674 k( 16) = ( 0.1470588 -0.0849044 0.1200730), wk = 0.0029674 k( 17) = ( 0.1568627 -0.0905648 0.1280779), wk = 0.0029674 k( 18) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0029674 k( 19) = ( 0.1764706 -0.1018853 0.1440876), wk = 0.0029674 k( 20) = ( 0.1862745 -0.1075456 0.1520925), wk = 0.0029674 k( 21) = ( 0.1960784 -0.1132059 0.1600974), wk = 0.0029674 k( 22) = ( 0.2058823 -0.1188662 0.1681022), wk = 0.0029674 k( 23) = ( 0.2156863 -0.1245265 0.1761071), wk = 0.0029674 k( 24) = ( 0.2254902 -0.1301868 0.1841120), wk = 0.0029674 k( 25) = ( 0.2352941 -0.1358471 0.1921168), wk = 0.0029674 k( 26) = ( 0.2450980 -0.1415074 0.2001217), wk = 0.0029674 k( 27) = ( 0.2549020 -0.1471677 0.2081266), wk = 0.0029674 k( 28) = ( 0.2647059 -0.1528280 0.2161314), wk = 0.0029674 k( 29) = ( 0.2745098 -0.1584883 0.2241363), wk = 0.0029674 k( 30) = ( 0.2843137 -0.1641486 0.2321412), wk = 0.0029674 k( 31) = ( 0.2941177 -0.1698089 0.2401461), wk = 0.0029674 k( 32) = ( 0.3039216 -0.1754692 0.2481509), wk = 0.0029674 k( 33) = ( 0.3137255 -0.1811295 0.2561558), wk = 0.0029674 k( 34) = ( 0.3235294 -0.1867898 0.2641607), wk = 0.0029674 k( 35) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0029674 k( 36) = ( 0.3431373 -0.1981104 0.2801704), wk = 0.0029674 k( 37) = ( 0.3529412 -0.2037707 0.2881753), wk = 0.0029674 k( 38) = ( 0.3627451 -0.2094310 0.2961801), wk = 0.0029674 k( 39) = ( 0.3725490 -0.2150913 0.3041850), wk = 0.0029674 k( 40) = ( 0.3823529 -0.2207516 0.3121899), wk = 0.0029674 k( 41) = ( 0.3921569 -0.2264119 0.3201947), wk = 0.0029674 k( 42) = ( 0.4019608 -0.2320722 0.3281996), wk = 0.0029674 k( 43) = ( 0.4117647 -0.2377325 0.3362045), wk = 0.0029674 k( 44) = ( 0.4215686 -0.2433928 0.3442093), wk = 0.0029674 k( 45) = ( 0.4313726 -0.2490531 0.3522142), wk = 0.0029674 k( 46) = ( 0.4411765 -0.2547134 0.3602191), wk = 0.0029674 k( 47) = ( 0.4509804 -0.2603736 0.3682239), wk = 0.0029674 k( 48) = ( 0.4607843 -0.2660339 0.3762288), wk = 0.0029674 k( 49) = ( 0.4705882 -0.2716942 0.3842337), wk = 0.0029674 k( 50) = ( 0.4803922 -0.2773545 0.3922386), wk = 0.0029674 k( 51) = ( 0.4901961 -0.2830148 0.4002434), wk = 0.0029674 k( 52) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029674 k( 53) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029674 k( 54) = ( 0.5000000 -0.2775723 0.4160992), wk = 0.0029674 k( 55) = ( 0.5000000 -0.2664694 0.4239501), wk = 0.0029674 k( 56) = ( 0.5000000 -0.2553665 0.4318011), wk = 0.0029674 k( 57) = ( 0.5000000 -0.2442636 0.4396520), wk = 0.0029674 k( 58) = ( 0.5000000 -0.2331607 0.4475029), wk = 0.0029674 k( 59) = ( 0.5000000 -0.2220578 0.4553539), wk = 0.0029674 k( 60) = ( 0.5000000 -0.2109549 0.4632048), wk = 0.0029674 k( 61) = ( 0.5000000 -0.1998520 0.4710557), wk = 0.0029674 k( 62) = ( 0.5000000 -0.1887491 0.4789066), wk = 0.0029674 k( 63) = ( 0.5000000 -0.1776462 0.4867576), wk = 0.0029674 k( 64) = ( 0.5000000 -0.1665433 0.4946085), wk = 0.0029674 k( 65) = ( 0.5000000 -0.1554405 0.5024594), wk = 0.0029674 k( 66) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0029674 k( 67) = ( 0.5000000 -0.1332347 0.5181613), wk = 0.0029674 k( 68) = ( 0.5000000 -0.1221318 0.5260122), wk = 0.0029674 k( 69) = ( 0.5000000 -0.1110289 0.5338631), wk = 0.0029674 k( 70) = ( 0.5000000 -0.0999260 0.5417141), wk = 0.0029674 k( 71) = ( 0.5000000 -0.0888231 0.5495650), wk = 0.0029674 k( 72) = ( 0.5000000 -0.0777202 0.5574159), wk = 0.0029674 k( 73) = ( 0.5000000 -0.0666173 0.5652669), wk = 0.0029674 k( 74) = ( 0.5000000 -0.0555144 0.5731178), wk = 0.0029674 k( 75) = ( 0.5000000 -0.0444116 0.5809687), wk = 0.0029674 k( 76) = ( 0.5000000 -0.0333087 0.5888197), wk = 0.0029674 k( 77) = ( 0.5000000 -0.0222058 0.5966706), wk = 0.0029674 k( 78) = ( 0.5000000 -0.0111029 0.6045215), wk = 0.0029674 k( 79) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029674 k( 80) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029674 k( 81) = ( 0.4930556 0.0120281 0.6123724), wk = 0.0029674 k( 82) = ( 0.4861111 0.0240563 0.6123724), wk = 0.0029674 k( 83) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0029674 k( 84) = ( 0.4722222 0.0481125 0.6123724), wk = 0.0029674 k( 85) = ( 0.4652778 0.0601406 0.6123724), wk = 0.0029674 k( 86) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0029674 k( 87) = ( 0.4513889 0.0841969 0.6123724), wk = 0.0029674 k( 88) = ( 0.4444444 0.0962251 0.6123724), wk = 0.0029674 k( 89) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0029674 k( 90) = ( 0.4305556 0.1202813 0.6123724), wk = 0.0029674 k( 91) = ( 0.4236111 0.1323094 0.6123724), wk = 0.0029674 k( 92) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0029674 k( 93) = ( 0.4097222 0.1563657 0.6123724), wk = 0.0029674 k( 94) = ( 0.4027778 0.1683938 0.6123724), wk = 0.0029674 k( 95) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0029674 k( 96) = ( 0.3888889 0.1924501 0.6123724), wk = 0.0029674 k( 97) = ( 0.3819444 0.2044782 0.6123724), wk = 0.0029674 k( 98) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029674 k( 99) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029674 k( 100) = ( 0.3680556 0.2124970 0.6010322), wk = 0.0029674 k( 101) = ( 0.3611111 0.2084876 0.5896920), wk = 0.0029674 k( 102) = ( 0.3541667 0.2044782 0.5783517), wk = 0.0029674 k( 103) = ( 0.3472222 0.2004688 0.5670115), wk = 0.0029674 k( 104) = ( 0.3402778 0.1964595 0.5556713), wk = 0.0029674 k( 105) = ( 0.3333333 0.1924501 0.5443311), wk = 0.0029674 k( 106) = ( 0.3263889 0.1884407 0.5329908), wk = 0.0029674 k( 107) = ( 0.3194444 0.1844313 0.5216506), wk = 0.0029674 k( 108) = ( 0.3125000 0.1804220 0.5103104), wk = 0.0029674 k( 109) = ( 0.3055556 0.1764126 0.4989701), wk = 0.0029674 k( 110) = ( 0.2986111 0.1724032 0.4876299), wk = 0.0029674 k( 111) = ( 0.2916667 0.1683938 0.4762897), wk = 0.0029674 k( 112) = ( 0.2847222 0.1643845 0.4649494), wk = 0.0029674 k( 113) = ( 0.2777778 0.1603751 0.4536092), wk = 0.0029674 k( 114) = ( 0.2708333 0.1563657 0.4422690), wk = 0.0029674 k( 115) = ( 0.2638889 0.1523563 0.4309288), wk = 0.0029674 k( 116) = ( 0.2569444 0.1483469 0.4195885), wk = 0.0029674 k( 117) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0029674 k( 118) = ( 0.2430556 0.1403282 0.3969081), wk = 0.0029674 k( 119) = ( 0.2361111 0.1363188 0.3855678), wk = 0.0029674 k( 120) = ( 0.2291667 0.1323094 0.3742276), wk = 0.0029674 k( 121) = ( 0.2222222 0.1283001 0.3628874), wk = 0.0029674 k( 122) = ( 0.2152778 0.1242907 0.3515471), wk = 0.0029674 k( 123) = ( 0.2083333 0.1202813 0.3402069), wk = 0.0029674 k( 124) = ( 0.2013889 0.1162719 0.3288667), wk = 0.0029674 k( 125) = ( 0.1944444 0.1122625 0.3175265), wk = 0.0029674 k( 126) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0029674 k( 127) = ( 0.1805556 0.1042438 0.2948460), wk = 0.0029674 k( 128) = ( 0.1736111 0.1002344 0.2835058), wk = 0.0029674 k( 129) = ( 0.1666667 0.0962250 0.2721655), wk = 0.0029674 k( 130) = ( 0.1597222 0.0922157 0.2608253), wk = 0.0029674 k( 131) = ( 0.1527778 0.0882063 0.2494851), wk = 0.0029674 k( 132) = ( 0.1458333 0.0841969 0.2381448), wk = 0.0029674 k( 133) = ( 0.1388889 0.0801875 0.2268046), wk = 0.0029674 k( 134) = ( 0.1319444 0.0761782 0.2154644), wk = 0.0029674 k( 135) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0029674 k( 136) = ( 0.1180556 0.0681594 0.1927839), wk = 0.0029674 k( 137) = ( 0.1111111 0.0641500 0.1814437), wk = 0.0029674 k( 138) = ( 0.1041667 0.0601407 0.1701034), wk = 0.0029674 k( 139) = ( 0.0972222 0.0561313 0.1587632), wk = 0.0029674 k( 140) = ( 0.0902778 0.0521219 0.1474230), wk = 0.0029674 k( 141) = ( 0.0833333 0.0481125 0.1360828), wk = 0.0029674 k( 142) = ( 0.0763889 0.0441031 0.1247425), wk = 0.0029674 k( 143) = ( 0.0694444 0.0400938 0.1134023), wk = 0.0029674 k( 144) = ( 0.0625000 0.0360844 0.1020621), wk = 0.0029674 k( 145) = ( 0.0555556 0.0320750 0.0907218), wk = 0.0029674 k( 146) = ( 0.0486111 0.0280656 0.0793816), wk = 0.0029674 k( 147) = ( 0.0416667 0.0240563 0.0680414), wk = 0.0029674 k( 148) = ( 0.0347222 0.0200469 0.0567011), wk = 0.0029674 k( 149) = ( 0.0277778 0.0160375 0.0453609), wk = 0.0029674 k( 150) = ( 0.0208333 0.0120281 0.0340207), wk = 0.0029674 k( 151) = ( 0.0138889 0.0080188 0.0226805), wk = 0.0029674 k( 152) = ( 0.0069444 0.0040094 0.0113402), wk = 0.0029674 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 155) = ( 0.0113636 0.0065608 0.0046392), wk = 0.0029674 k( 156) = ( 0.0227273 0.0131216 0.0092784), wk = 0.0029674 k( 157) = ( 0.0340909 0.0196824 0.0139176), wk = 0.0029674 k( 158) = ( 0.0454546 0.0262432 0.0185567), wk = 0.0029674 k( 159) = ( 0.0568182 0.0328040 0.0231959), wk = 0.0029674 k( 160) = ( 0.0681818 0.0393648 0.0278351), wk = 0.0029674 k( 161) = ( 0.0795455 0.0459256 0.0324743), wk = 0.0029674 k( 162) = ( 0.0909091 0.0524864 0.0371135), wk = 0.0029674 k( 163) = ( 0.1022727 0.0590472 0.0417527), wk = 0.0029674 k( 164) = ( 0.1136364 0.0656080 0.0463918), wk = 0.0029674 k( 165) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0029674 k( 166) = ( 0.1363636 0.0787296 0.0556702), wk = 0.0029674 k( 167) = ( 0.1477273 0.0852904 0.0603094), wk = 0.0029674 k( 168) = ( 0.1590909 0.0918512 0.0649486), wk = 0.0029674 k( 169) = ( 0.1704546 0.0984120 0.0695878), wk = 0.0029674 k( 170) = ( 0.1818182 0.1049728 0.0742270), wk = 0.0029674 k( 171) = ( 0.1931818 0.1115336 0.0788661), wk = 0.0029674 k( 172) = ( 0.2045454 0.1180944 0.0835053), wk = 0.0029674 k( 173) = ( 0.2159091 0.1246552 0.0881445), wk = 0.0029674 k( 174) = ( 0.2272727 0.1312160 0.0927837), wk = 0.0029674 k( 175) = ( 0.2386364 0.1377768 0.0974229), wk = 0.0029674 k( 176) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0029674 k( 177) = ( 0.2613636 0.1508984 0.1067013), wk = 0.0029674 k( 178) = ( 0.2727273 0.1574592 0.1113404), wk = 0.0029674 k( 179) = ( 0.2840909 0.1640200 0.1159796), wk = 0.0029674 k( 180) = ( 0.2954545 0.1705808 0.1206188), wk = 0.0029674 k( 181) = ( 0.3068182 0.1771416 0.1252580), wk = 0.0029674 k( 182) = ( 0.3181818 0.1837024 0.1298972), wk = 0.0029674 k( 183) = ( 0.3295455 0.1902632 0.1345364), wk = 0.0029674 k( 184) = ( 0.3409091 0.1968240 0.1391756), wk = 0.0029674 k( 185) = ( 0.3522727 0.2033848 0.1438147), wk = 0.0029674 k( 186) = ( 0.3636364 0.2099456 0.1484539), wk = 0.0029674 k( 187) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0029674 k( 188) = ( 0.3863636 0.2230672 0.1577323), wk = 0.0029674 k( 189) = ( 0.3977273 0.2296279 0.1623715), wk = 0.0029674 k( 190) = ( 0.4090909 0.2361887 0.1670107), wk = 0.0029674 k( 191) = ( 0.4204545 0.2427495 0.1716499), wk = 0.0029674 k( 192) = ( 0.4318182 0.2493103 0.1762890), wk = 0.0029674 k( 193) = ( 0.4431818 0.2558711 0.1809282), wk = 0.0029674 k( 194) = ( 0.4545455 0.2624319 0.1855674), wk = 0.0029674 k( 195) = ( 0.4659091 0.2689927 0.1902066), wk = 0.0029674 k( 196) = ( 0.4772727 0.2755535 0.1948458), wk = 0.0029674 k( 197) = ( 0.4886364 0.2821143 0.1994850), wk = 0.0029674 k( 198) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029674 k( 199) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029674 k( 200) = ( 0.5040323 0.2770350 0.2107088), wk = 0.0029674 k( 201) = ( 0.5080645 0.2653949 0.2172934), wk = 0.0029674 k( 202) = ( 0.5120968 0.2537548 0.2238781), wk = 0.0029674 k( 203) = ( 0.5161290 0.2421146 0.2304627), wk = 0.0029674 k( 204) = ( 0.5201613 0.2304745 0.2370474), wk = 0.0029674 k( 205) = ( 0.5241936 0.2188344 0.2436320), wk = 0.0029674 k( 206) = ( 0.5282258 0.2071943 0.2502167), wk = 0.0029674 k( 207) = ( 0.5322581 0.1955541 0.2568013), wk = 0.0029674 k( 208) = ( 0.5362903 0.1839140 0.2633860), wk = 0.0029674 k( 209) = ( 0.5403226 0.1722739 0.2699706), wk = 0.0029674 k( 210) = ( 0.5443548 0.1606337 0.2765553), wk = 0.0029674 k( 211) = ( 0.5483871 0.1489936 0.2831399), wk = 0.0029674 k( 212) = ( 0.5524193 0.1373535 0.2897246), wk = 0.0029674 k( 213) = ( 0.5564516 0.1257134 0.2963092), wk = 0.0029674 k( 214) = ( 0.5604839 0.1140732 0.3028939), wk = 0.0029674 k( 215) = ( 0.5645161 0.1024331 0.3094785), wk = 0.0029674 k( 216) = ( 0.5685484 0.0907930 0.3160632), wk = 0.0029674 k( 217) = ( 0.5725807 0.0791529 0.3226478), wk = 0.0029674 k( 218) = ( 0.5766129 0.0675127 0.3292325), wk = 0.0029674 k( 219) = ( 0.5806452 0.0558726 0.3358171), wk = 0.0029674 k( 220) = ( 0.5846774 0.0442325 0.3424018), wk = 0.0029674 k( 221) = ( 0.5887097 0.0325924 0.3489864), wk = 0.0029674 k( 222) = ( 0.5927419 0.0209522 0.3555711), wk = 0.0029674 k( 223) = ( 0.5967742 0.0093121 0.3621557), wk = 0.0029674 k( 224) = ( 0.6008064 -0.0023280 0.3687404), wk = 0.0029674 k( 225) = ( 0.6048387 -0.0139682 0.3753250), wk = 0.0029674 k( 226) = ( 0.6088710 -0.0256083 0.3819097), wk = 0.0029674 k( 227) = ( 0.6129032 -0.0372484 0.3884943), wk = 0.0029674 k( 228) = ( 0.6169355 -0.0488885 0.3950790), wk = 0.0029674 k( 229) = ( 0.6209677 -0.0605287 0.4016636), wk = 0.0029674 k( 230) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029674 k( 231) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029674 k( 232) = ( 0.6180556 -0.0681594 0.4195885), wk = 0.0029674 k( 233) = ( 0.6111111 -0.0641500 0.4309288), wk = 0.0029674 k( 234) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0029674 k( 235) = ( 0.5972222 -0.0561313 0.4536092), wk = 0.0029674 k( 236) = ( 0.5902778 -0.0521219 0.4649494), wk = 0.0029674 k( 237) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0029674 k( 238) = ( 0.5763889 -0.0441031 0.4876299), wk = 0.0029674 k( 239) = ( 0.5694444 -0.0400938 0.4989701), wk = 0.0029674 k( 240) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0029674 k( 241) = ( 0.5555556 -0.0320750 0.5216506), wk = 0.0029674 k( 242) = ( 0.5486111 -0.0280656 0.5329908), wk = 0.0029674 k( 243) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0029674 k( 244) = ( 0.5347222 -0.0200469 0.5556713), wk = 0.0029674 k( 245) = ( 0.5277778 -0.0160375 0.5670115), wk = 0.0029674 k( 246) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0029674 k( 247) = ( 0.5138889 -0.0080188 0.5896920), wk = 0.0029674 k( 248) = ( 0.5069444 -0.0040094 0.6010322), wk = 0.0029674 k( 249) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029674 k( 250) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029674 k( 251) = ( 0.5000000 0.0080187 0.6010322), wk = 0.0029674 k( 252) = ( 0.5000000 0.0160375 0.5896920), wk = 0.0029674 k( 253) = ( 0.5000000 0.0240563 0.5783518), wk = 0.0029674 k( 254) = ( 0.5000000 0.0320750 0.5670115), wk = 0.0029674 k( 255) = ( 0.5000000 0.0400938 0.5556713), wk = 0.0029674 k( 256) = ( 0.5000000 0.0481125 0.5443310), wk = 0.0029674 k( 257) = ( 0.5000000 0.0561313 0.5329908), wk = 0.0029674 k( 258) = ( 0.5000000 0.0641500 0.5216506), wk = 0.0029674 k( 259) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0029674 k( 260) = ( 0.5000000 0.0801875 0.4989701), wk = 0.0029674 k( 261) = ( 0.5000000 0.0882063 0.4876299), wk = 0.0029674 k( 262) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0029674 k( 263) = ( 0.5000000 0.1042438 0.4649494), wk = 0.0029674 k( 264) = ( 0.5000000 0.1122625 0.4536092), wk = 0.0029674 k( 265) = ( 0.5000000 0.1202813 0.4422690), wk = 0.0029674 k( 266) = ( 0.5000000 0.1283001 0.4309288), wk = 0.0029674 k( 267) = ( 0.5000000 0.1363188 0.4195885), wk = 0.0029674 k( 268) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0029674 k( 269) = ( 0.5000000 0.1523563 0.3969081), wk = 0.0029674 k( 270) = ( 0.5000000 0.1603751 0.3855678), wk = 0.0029674 k( 271) = ( 0.5000000 0.1683938 0.3742276), wk = 0.0029674 k( 272) = ( 0.5000000 0.1764126 0.3628874), wk = 0.0029674 k( 273) = ( 0.5000000 0.1844313 0.3515471), wk = 0.0029674 k( 274) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0029674 k( 275) = ( 0.5000000 0.2004688 0.3288667), wk = 0.0029674 k( 276) = ( 0.5000000 0.2084876 0.3175264), wk = 0.0029674 k( 277) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0029674 k( 278) = ( 0.5000000 0.2245251 0.2948460), wk = 0.0029674 k( 279) = ( 0.5000000 0.2325439 0.2835058), wk = 0.0029674 k( 280) = ( 0.5000000 0.2405626 0.2721655), wk = 0.0029674 k( 281) = ( 0.5000000 0.2485814 0.2608253), wk = 0.0029674 k( 282) = ( 0.5000000 0.2566001 0.2494851), wk = 0.0029674 k( 283) = ( 0.5000000 0.2646189 0.2381448), wk = 0.0029674 k( 284) = ( 0.5000000 0.2726376 0.2268046), wk = 0.0029674 k( 285) = ( 0.5000000 0.2806564 0.2154644), wk = 0.0029674 k( 286) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029674 k( 287) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029674 k( 288) = ( 0.4959677 0.2863471 0.2172935), wk = 0.0029674 k( 289) = ( 0.4919355 0.2840191 0.2304627), wk = 0.0029674 k( 290) = ( 0.4879032 0.2816911 0.2436320), wk = 0.0029674 k( 291) = ( 0.4838710 0.2793630 0.2568013), wk = 0.0029674 k( 292) = ( 0.4798387 0.2770350 0.2699706), wk = 0.0029674 k( 293) = ( 0.4758064 0.2747070 0.2831399), wk = 0.0029674 k( 294) = ( 0.4717742 0.2723790 0.2963092), wk = 0.0029674 k( 295) = ( 0.4677419 0.2700509 0.3094785), wk = 0.0029674 k( 296) = ( 0.4637097 0.2677229 0.3226478), wk = 0.0029674 k( 297) = ( 0.4596774 0.2653949 0.3358171), wk = 0.0029674 k( 298) = ( 0.4556452 0.2630669 0.3489864), wk = 0.0029674 k( 299) = ( 0.4516129 0.2607388 0.3621557), wk = 0.0029674 k( 300) = ( 0.4475807 0.2584108 0.3753250), wk = 0.0029674 k( 301) = ( 0.4435484 0.2560828 0.3884943), wk = 0.0029674 k( 302) = ( 0.4395161 0.2537548 0.4016636), wk = 0.0029674 k( 303) = ( 0.4354839 0.2514267 0.4148329), wk = 0.0029674 k( 304) = ( 0.4314516 0.2490987 0.4280022), wk = 0.0029674 k( 305) = ( 0.4274193 0.2467707 0.4411715), wk = 0.0029674 k( 306) = ( 0.4233871 0.2444427 0.4543408), wk = 0.0029674 k( 307) = ( 0.4193548 0.2421146 0.4675101), wk = 0.0029674 k( 308) = ( 0.4153226 0.2397866 0.4806794), wk = 0.0029674 k( 309) = ( 0.4112903 0.2374586 0.4938487), wk = 0.0029674 k( 310) = ( 0.4072581 0.2351306 0.5070180), wk = 0.0029674 k( 311) = ( 0.4032258 0.2328025 0.5201873), wk = 0.0029674 k( 312) = ( 0.3991936 0.2304745 0.5333566), wk = 0.0029674 k( 313) = ( 0.3951613 0.2281465 0.5465259), wk = 0.0029674 k( 314) = ( 0.3911290 0.2258185 0.5596952), wk = 0.0029674 k( 315) = ( 0.3870968 0.2234904 0.5728645), wk = 0.0029674 k( 316) = ( 0.3830645 0.2211624 0.5860338), wk = 0.0029674 k( 317) = ( 0.3790323 0.2188344 0.5992031), wk = 0.0029674 k( 318) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029674 k( 319) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029674 k( 320) = ( 0.6180556 -0.0841969 0.4082483), wk = 0.0029674 k( 321) = ( 0.6111111 -0.0962250 0.4082483), wk = 0.0029674 k( 322) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0029674 k( 323) = ( 0.5972222 -0.1202813 0.4082483), wk = 0.0029674 k( 324) = ( 0.5902778 -0.1323094 0.4082483), wk = 0.0029674 k( 325) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0029674 k( 326) = ( 0.5763889 -0.1563657 0.4082483), wk = 0.0029674 k( 327) = ( 0.5694444 -0.1683938 0.4082483), wk = 0.0029674 k( 328) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0029674 k( 329) = ( 0.5555556 -0.1924501 0.4082483), wk = 0.0029674 k( 330) = ( 0.5486111 -0.2044782 0.4082483), wk = 0.0029674 k( 331) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0029674 k( 332) = ( 0.5347222 -0.2285345 0.4082483), wk = 0.0029674 k( 333) = ( 0.5277778 -0.2405626 0.4082483), wk = 0.0029674 k( 334) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0029674 k( 335) = ( 0.5138889 -0.2646189 0.4082483), wk = 0.0029674 k( 336) = ( 0.5069444 -0.2766470 0.4082483), wk = 0.0029674 k( 337) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029674 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 2) = ( 0.0098039 0.0000000 0.0098039), wk = 0.0029674 k( 3) = ( 0.0196078 0.0000000 0.0196078), wk = 0.0029674 k( 4) = ( 0.0294118 -0.0000000 0.0294118), wk = 0.0029674 k( 5) = ( 0.0392157 0.0000000 0.0392157), wk = 0.0029674 k( 6) = ( 0.0490196 0.0000000 0.0490196), wk = 0.0029674 k( 7) = ( 0.0588235 0.0000000 0.0588235), wk = 0.0029674 k( 8) = ( 0.0686275 -0.0000000 0.0686275), wk = 0.0029674 k( 9) = ( 0.0784314 0.0000000 0.0784314), wk = 0.0029674 k( 10) = ( 0.0882353 -0.0000000 0.0882353), wk = 0.0029674 k( 11) = ( 0.0980392 0.0000000 0.0980392), wk = 0.0029674 k( 12) = ( 0.1078431 -0.0000000 0.1078431), wk = 0.0029674 k( 13) = ( 0.1176471 0.0000000 0.1176471), wk = 0.0029674 k( 14) = ( 0.1274510 0.0000000 0.1274510), wk = 0.0029674 k( 15) = ( 0.1372549 -0.0000000 0.1372549), wk = 0.0029674 k( 16) = ( 0.1470588 -0.0000000 0.1470588), wk = 0.0029674 k( 17) = ( 0.1568627 0.0000000 0.1568627), wk = 0.0029674 k( 18) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0029674 k( 19) = ( 0.1764706 -0.0000000 0.1764706), wk = 0.0029674 k( 20) = ( 0.1862745 -0.0000000 0.1862745), wk = 0.0029674 k( 21) = ( 0.1960784 0.0000000 0.1960784), wk = 0.0029674 k( 22) = ( 0.2058823 -0.0000000 0.2058823), wk = 0.0029674 k( 23) = ( 0.2156863 -0.0000000 0.2156863), wk = 0.0029674 k( 24) = ( 0.2254902 0.0000000 0.2254902), wk = 0.0029674 k( 25) = ( 0.2352941 0.0000000 0.2352941), wk = 0.0029674 k( 26) = ( 0.2450980 -0.0000000 0.2450980), wk = 0.0029674 k( 27) = ( 0.2549020 0.0000000 0.2549020), wk = 0.0029674 k( 28) = ( 0.2647059 -0.0000000 0.2647059), wk = 0.0029674 k( 29) = ( 0.2745098 -0.0000000 0.2745098), wk = 0.0029674 k( 30) = ( 0.2843137 -0.0000000 0.2843137), wk = 0.0029674 k( 31) = ( 0.2941177 -0.0000000 0.2941177), wk = 0.0029674 k( 32) = ( 0.3039216 -0.0000000 0.3039216), wk = 0.0029674 k( 33) = ( 0.3137255 0.0000000 0.3137255), wk = 0.0029674 k( 34) = ( 0.3235294 0.0000000 0.3235294), wk = 0.0029674 k( 35) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0029674 k( 36) = ( 0.3431373 -0.0000000 0.3431373), wk = 0.0029674 k( 37) = ( 0.3529412 -0.0000000 0.3529412), wk = 0.0029674 k( 38) = ( 0.3627451 -0.0000000 0.3627451), wk = 0.0029674 k( 39) = ( 0.3725490 -0.0000000 0.3725490), wk = 0.0029674 k( 40) = ( 0.3823529 0.0000000 0.3823529), wk = 0.0029674 k( 41) = ( 0.3921569 0.0000000 0.3921569), wk = 0.0029674 k( 42) = ( 0.4019608 -0.0000000 0.4019608), wk = 0.0029674 k( 43) = ( 0.4117647 -0.0000000 0.4117647), wk = 0.0029674 k( 44) = ( 0.4215686 -0.0000000 0.4215686), wk = 0.0029674 k( 45) = ( 0.4313726 -0.0000000 0.4313726), wk = 0.0029674 k( 46) = ( 0.4411765 0.0000000 0.4411765), wk = 0.0029674 k( 47) = ( 0.4509804 -0.0000000 0.4509804), wk = 0.0029674 k( 48) = ( 0.4607843 -0.0000000 0.4607843), wk = 0.0029674 k( 49) = ( 0.4705882 0.0000000 0.4705882), wk = 0.0029674 k( 50) = ( 0.4803922 -0.0000000 0.4803922), wk = 0.0029674 k( 51) = ( 0.4901961 -0.0000000 0.4901961), wk = 0.0029674 k( 52) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029674 k( 53) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029674 k( 54) = ( 0.5000000 0.0096154 0.5096154), wk = 0.0029674 k( 55) = ( 0.5000000 0.0192308 0.5192308), wk = 0.0029674 k( 56) = ( 0.5000000 0.0288461 0.5288462), wk = 0.0029674 k( 57) = ( 0.5000000 0.0384615 0.5384615), wk = 0.0029674 k( 58) = ( 0.5000000 0.0480769 0.5480769), wk = 0.0029674 k( 59) = ( 0.5000000 0.0576923 0.5576923), wk = 0.0029674 k( 60) = ( 0.5000000 0.0673077 0.5673077), wk = 0.0029674 k( 61) = ( 0.5000000 0.0769231 0.5769231), wk = 0.0029674 k( 62) = ( 0.5000000 0.0865385 0.5865385), wk = 0.0029674 k( 63) = ( 0.5000000 0.0961538 0.5961539), wk = 0.0029674 k( 64) = ( 0.5000000 0.1057692 0.6057692), wk = 0.0029674 k( 65) = ( 0.5000000 0.1153846 0.6153846), wk = 0.0029674 k( 66) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0029674 k( 67) = ( 0.5000000 0.1346154 0.6346154), wk = 0.0029674 k( 68) = ( 0.5000000 0.1442308 0.6442308), wk = 0.0029674 k( 69) = ( 0.5000000 0.1538461 0.6538462), wk = 0.0029674 k( 70) = ( 0.5000000 0.1634615 0.6634615), wk = 0.0029674 k( 71) = ( 0.5000000 0.1730769 0.6730769), wk = 0.0029674 k( 72) = ( 0.5000000 0.1826923 0.6826923), wk = 0.0029674 k( 73) = ( 0.5000000 0.1923077 0.6923077), wk = 0.0029674 k( 74) = ( 0.5000000 0.2019231 0.7019231), wk = 0.0029674 k( 75) = ( 0.5000000 0.2115385 0.7115385), wk = 0.0029674 k( 76) = ( 0.5000000 0.2211538 0.7211538), wk = 0.0029674 k( 77) = ( 0.5000000 0.2307692 0.7307692), wk = 0.0029674 k( 78) = ( 0.5000000 0.2403846 0.7403846), wk = 0.0029674 k( 79) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029674 k( 80) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029674 k( 81) = ( 0.4930556 0.2569444 0.7500000), wk = 0.0029674 k( 82) = ( 0.4861111 0.2638889 0.7500000), wk = 0.0029674 k( 83) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0029674 k( 84) = ( 0.4722222 0.2777778 0.7500000), wk = 0.0029674 k( 85) = ( 0.4652778 0.2847222 0.7500000), wk = 0.0029674 k( 86) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0029674 k( 87) = ( 0.4513889 0.2986111 0.7500000), wk = 0.0029674 k( 88) = ( 0.4444444 0.3055556 0.7500000), wk = 0.0029674 k( 89) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0029674 k( 90) = ( 0.4305556 0.3194444 0.7500000), wk = 0.0029674 k( 91) = ( 0.4236111 0.3263889 0.7500000), wk = 0.0029674 k( 92) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0029674 k( 93) = ( 0.4097222 0.3402778 0.7500000), wk = 0.0029674 k( 94) = ( 0.4027778 0.3472222 0.7500000), wk = 0.0029674 k( 95) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0029674 k( 96) = ( 0.3888889 0.3611111 0.7500000), wk = 0.0029674 k( 97) = ( 0.3819444 0.3680556 0.7500000), wk = 0.0029674 k( 98) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029674 k( 99) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029674 k( 100) = ( 0.3680556 0.3680556 0.7361111), wk = 0.0029674 k( 101) = ( 0.3611111 0.3611111 0.7222222), wk = 0.0029674 k( 102) = ( 0.3541667 0.3541667 0.7083333), wk = 0.0029674 k( 103) = ( 0.3472222 0.3472222 0.6944444), wk = 0.0029674 k( 104) = ( 0.3402778 0.3402778 0.6805556), wk = 0.0029674 k( 105) = ( 0.3333333 0.3333333 0.6666667), wk = 0.0029674 k( 106) = ( 0.3263889 0.3263889 0.6527778), wk = 0.0029674 k( 107) = ( 0.3194444 0.3194444 0.6388889), wk = 0.0029674 k( 108) = ( 0.3125000 0.3125000 0.6250000), wk = 0.0029674 k( 109) = ( 0.3055556 0.3055556 0.6111111), wk = 0.0029674 k( 110) = ( 0.2986111 0.2986111 0.5972222), wk = 0.0029674 k( 111) = ( 0.2916667 0.2916667 0.5833333), wk = 0.0029674 k( 112) = ( 0.2847222 0.2847222 0.5694444), wk = 0.0029674 k( 113) = ( 0.2777778 0.2777778 0.5555556), wk = 0.0029674 k( 114) = ( 0.2708333 0.2708333 0.5416667), wk = 0.0029674 k( 115) = ( 0.2638889 0.2638889 0.5277778), wk = 0.0029674 k( 116) = ( 0.2569444 0.2569444 0.5138889), wk = 0.0029674 k( 117) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0029674 k( 118) = ( 0.2430556 0.2430556 0.4861111), wk = 0.0029674 k( 119) = ( 0.2361111 0.2361111 0.4722222), wk = 0.0029674 k( 120) = ( 0.2291667 0.2291667 0.4583333), wk = 0.0029674 k( 121) = ( 0.2222222 0.2222222 0.4444444), wk = 0.0029674 k( 122) = ( 0.2152778 0.2152778 0.4305556), wk = 0.0029674 k( 123) = ( 0.2083333 0.2083333 0.4166667), wk = 0.0029674 k( 124) = ( 0.2013889 0.2013889 0.4027778), wk = 0.0029674 k( 125) = ( 0.1944444 0.1944444 0.3888889), wk = 0.0029674 k( 126) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0029674 k( 127) = ( 0.1805556 0.1805556 0.3611111), wk = 0.0029674 k( 128) = ( 0.1736111 0.1736111 0.3472222), wk = 0.0029674 k( 129) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0029674 k( 130) = ( 0.1597222 0.1597222 0.3194444), wk = 0.0029674 k( 131) = ( 0.1527778 0.1527778 0.3055556), wk = 0.0029674 k( 132) = ( 0.1458333 0.1458333 0.2916667), wk = 0.0029674 k( 133) = ( 0.1388889 0.1388889 0.2777778), wk = 0.0029674 k( 134) = ( 0.1319444 0.1319444 0.2638889), wk = 0.0029674 k( 135) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0029674 k( 136) = ( 0.1180556 0.1180556 0.2361111), wk = 0.0029674 k( 137) = ( 0.1111111 0.1111111 0.2222222), wk = 0.0029674 k( 138) = ( 0.1041667 0.1041667 0.2083333), wk = 0.0029674 k( 139) = ( 0.0972222 0.0972222 0.1944444), wk = 0.0029674 k( 140) = ( 0.0902778 0.0902778 0.1805556), wk = 0.0029674 k( 141) = ( 0.0833333 0.0833333 0.1666667), wk = 0.0029674 k( 142) = ( 0.0763889 0.0763889 0.1527778), wk = 0.0029674 k( 143) = ( 0.0694444 0.0694444 0.1388889), wk = 0.0029674 k( 144) = ( 0.0625000 0.0625000 0.1250000), wk = 0.0029674 k( 145) = ( 0.0555556 0.0555556 0.1111111), wk = 0.0029674 k( 146) = ( 0.0486111 0.0486111 0.0972222), wk = 0.0029674 k( 147) = ( 0.0416667 0.0416667 0.0833333), wk = 0.0029674 k( 148) = ( 0.0347222 0.0347222 0.0694444), wk = 0.0029674 k( 149) = ( 0.0277778 0.0277778 0.0555556), wk = 0.0029674 k( 150) = ( 0.0208333 0.0208333 0.0416667), wk = 0.0029674 k( 151) = ( 0.0138889 0.0138889 0.0277778), wk = 0.0029674 k( 152) = ( 0.0069444 0.0069444 0.0138889), wk = 0.0029674 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 155) = ( 0.0113636 0.0113636 0.0113636), wk = 0.0029674 k( 156) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0029674 k( 157) = ( 0.0340909 0.0340909 0.0340909), wk = 0.0029674 k( 158) = ( 0.0454546 0.0454546 0.0454546), wk = 0.0029674 k( 159) = ( 0.0568182 0.0568182 0.0568182), wk = 0.0029674 k( 160) = ( 0.0681818 0.0681818 0.0681818), wk = 0.0029674 k( 161) = ( 0.0795455 0.0795455 0.0795455), wk = 0.0029674 k( 162) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0029674 k( 163) = ( 0.1022727 0.1022727 0.1022727), wk = 0.0029674 k( 164) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0029674 k( 165) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0029674 k( 166) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0029674 k( 167) = ( 0.1477273 0.1477273 0.1477273), wk = 0.0029674 k( 168) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0029674 k( 169) = ( 0.1704546 0.1704545 0.1704546), wk = 0.0029674 k( 170) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0029674 k( 171) = ( 0.1931818 0.1931818 0.1931818), wk = 0.0029674 k( 172) = ( 0.2045454 0.2045454 0.2045455), wk = 0.0029674 k( 173) = ( 0.2159091 0.2159091 0.2159091), wk = 0.0029674 k( 174) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0029674 k( 175) = ( 0.2386364 0.2386364 0.2386364), wk = 0.0029674 k( 176) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029674 k( 177) = ( 0.2613636 0.2613636 0.2613636), wk = 0.0029674 k( 178) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0029674 k( 179) = ( 0.2840909 0.2840909 0.2840909), wk = 0.0029674 k( 180) = ( 0.2954545 0.2954545 0.2954545), wk = 0.0029674 k( 181) = ( 0.3068182 0.3068182 0.3068182), wk = 0.0029674 k( 182) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0029674 k( 183) = ( 0.3295455 0.3295455 0.3295455), wk = 0.0029674 k( 184) = ( 0.3409091 0.3409091 0.3409091), wk = 0.0029674 k( 185) = ( 0.3522727 0.3522727 0.3522727), wk = 0.0029674 k( 186) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0029674 k( 187) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0029674 k( 188) = ( 0.3863636 0.3863636 0.3863636), wk = 0.0029674 k( 189) = ( 0.3977273 0.3977273 0.3977273), wk = 0.0029674 k( 190) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0029674 k( 191) = ( 0.4204545 0.4204545 0.4204546), wk = 0.0029674 k( 192) = ( 0.4318182 0.4318182 0.4318182), wk = 0.0029674 k( 193) = ( 0.4431818 0.4431818 0.4431818), wk = 0.0029674 k( 194) = ( 0.4545455 0.4545454 0.4545455), wk = 0.0029674 k( 195) = ( 0.4659091 0.4659091 0.4659091), wk = 0.0029674 k( 196) = ( 0.4772727 0.4772727 0.4772727), wk = 0.0029674 k( 197) = ( 0.4886364 0.4886364 0.4886364), wk = 0.0029674 k( 198) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 199) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 200) = ( 0.5040323 0.4919355 0.5040323), wk = 0.0029674 k( 201) = ( 0.5080645 0.4838710 0.5080645), wk = 0.0029674 k( 202) = ( 0.5120968 0.4758064 0.5120968), wk = 0.0029674 k( 203) = ( 0.5161290 0.4677419 0.5161290), wk = 0.0029674 k( 204) = ( 0.5201613 0.4596774 0.5201613), wk = 0.0029674 k( 205) = ( 0.5241936 0.4516129 0.5241936), wk = 0.0029674 k( 206) = ( 0.5282258 0.4435484 0.5282258), wk = 0.0029674 k( 207) = ( 0.5322581 0.4354839 0.5322581), wk = 0.0029674 k( 208) = ( 0.5362903 0.4274193 0.5362903), wk = 0.0029674 k( 209) = ( 0.5403226 0.4193548 0.5403226), wk = 0.0029674 k( 210) = ( 0.5443548 0.4112903 0.5443548), wk = 0.0029674 k( 211) = ( 0.5483871 0.4032258 0.5483871), wk = 0.0029674 k( 212) = ( 0.5524193 0.3951613 0.5524193), wk = 0.0029674 k( 213) = ( 0.5564516 0.3870968 0.5564516), wk = 0.0029674 k( 214) = ( 0.5604839 0.3790323 0.5604839), wk = 0.0029674 k( 215) = ( 0.5645161 0.3709677 0.5645161), wk = 0.0029674 k( 216) = ( 0.5685484 0.3629032 0.5685484), wk = 0.0029674 k( 217) = ( 0.5725807 0.3548387 0.5725807), wk = 0.0029674 k( 218) = ( 0.5766129 0.3467742 0.5766129), wk = 0.0029674 k( 219) = ( 0.5806452 0.3387097 0.5806452), wk = 0.0029674 k( 220) = ( 0.5846774 0.3306452 0.5846774), wk = 0.0029674 k( 221) = ( 0.5887097 0.3225807 0.5887097), wk = 0.0029674 k( 222) = ( 0.5927419 0.3145161 0.5927419), wk = 0.0029674 k( 223) = ( 0.5967742 0.3064516 0.5967742), wk = 0.0029674 k( 224) = ( 0.6008064 0.2983871 0.6008064), wk = 0.0029674 k( 225) = ( 0.6048387 0.2903226 0.6048387), wk = 0.0029674 k( 226) = ( 0.6088710 0.2822581 0.6088710), wk = 0.0029674 k( 227) = ( 0.6129032 0.2741936 0.6129032), wk = 0.0029674 k( 228) = ( 0.6169355 0.2661290 0.6169355), wk = 0.0029674 k( 229) = ( 0.6209677 0.2580645 0.6209677), wk = 0.0029674 k( 230) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029674 k( 231) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029674 k( 232) = ( 0.6180556 0.2500000 0.6319444), wk = 0.0029674 k( 233) = ( 0.6111111 0.2500000 0.6388889), wk = 0.0029674 k( 234) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0029674 k( 235) = ( 0.5972222 0.2500000 0.6527778), wk = 0.0029674 k( 236) = ( 0.5902778 0.2500000 0.6597222), wk = 0.0029674 k( 237) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0029674 k( 238) = ( 0.5763889 0.2500000 0.6736111), wk = 0.0029674 k( 239) = ( 0.5694444 0.2500000 0.6805556), wk = 0.0029674 k( 240) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0029674 k( 241) = ( 0.5555556 0.2500000 0.6944444), wk = 0.0029674 k( 242) = ( 0.5486111 0.2500000 0.7013889), wk = 0.0029674 k( 243) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0029674 k( 244) = ( 0.5347222 0.2500000 0.7152778), wk = 0.0029674 k( 245) = ( 0.5277778 0.2500000 0.7222222), wk = 0.0029674 k( 246) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0029674 k( 247) = ( 0.5138889 0.2500000 0.7361111), wk = 0.0029674 k( 248) = ( 0.5069444 0.2500000 0.7430556), wk = 0.0029674 k( 249) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029674 k( 250) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029674 k( 251) = ( 0.5000000 0.2569444 0.7430556), wk = 0.0029674 k( 252) = ( 0.5000000 0.2638889 0.7361111), wk = 0.0029674 k( 253) = ( 0.5000000 0.2708333 0.7291667), wk = 0.0029674 k( 254) = ( 0.5000000 0.2777778 0.7222222), wk = 0.0029674 k( 255) = ( 0.5000000 0.2847222 0.7152778), wk = 0.0029674 k( 256) = ( 0.5000000 0.2916667 0.7083333), wk = 0.0029674 k( 257) = ( 0.5000000 0.2986111 0.7013889), wk = 0.0029674 k( 258) = ( 0.5000000 0.3055556 0.6944444), wk = 0.0029674 k( 259) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0029674 k( 260) = ( 0.5000000 0.3194444 0.6805556), wk = 0.0029674 k( 261) = ( 0.5000000 0.3263889 0.6736111), wk = 0.0029674 k( 262) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0029674 k( 263) = ( 0.5000000 0.3402778 0.6597222), wk = 0.0029674 k( 264) = ( 0.5000000 0.3472222 0.6527778), wk = 0.0029674 k( 265) = ( 0.5000000 0.3541667 0.6458333), wk = 0.0029674 k( 266) = ( 0.5000000 0.3611111 0.6388889), wk = 0.0029674 k( 267) = ( 0.5000000 0.3680556 0.6319444), wk = 0.0029674 k( 268) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0029674 k( 269) = ( 0.5000000 0.3819444 0.6180556), wk = 0.0029674 k( 270) = ( 0.5000000 0.3888889 0.6111111), wk = 0.0029674 k( 271) = ( 0.5000000 0.3958333 0.6041667), wk = 0.0029674 k( 272) = ( 0.5000000 0.4027778 0.5972222), wk = 0.0029674 k( 273) = ( 0.5000000 0.4097222 0.5902778), wk = 0.0029674 k( 274) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0029674 k( 275) = ( 0.5000000 0.4236111 0.5763889), wk = 0.0029674 k( 276) = ( 0.5000000 0.4305556 0.5694444), wk = 0.0029674 k( 277) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0029674 k( 278) = ( 0.5000000 0.4444444 0.5555556), wk = 0.0029674 k( 279) = ( 0.5000000 0.4513889 0.5486111), wk = 0.0029674 k( 280) = ( 0.5000000 0.4583333 0.5416667), wk = 0.0029674 k( 281) = ( 0.5000000 0.4652778 0.5347222), wk = 0.0029674 k( 282) = ( 0.5000000 0.4722222 0.5277778), wk = 0.0029674 k( 283) = ( 0.5000000 0.4791667 0.5208333), wk = 0.0029674 k( 284) = ( 0.5000000 0.4861111 0.5138889), wk = 0.0029674 k( 285) = ( 0.5000000 0.4930556 0.5069444), wk = 0.0029674 k( 286) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 287) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 288) = ( 0.4959677 0.4959677 0.5080645), wk = 0.0029674 k( 289) = ( 0.4919355 0.4919355 0.5161290), wk = 0.0029674 k( 290) = ( 0.4879032 0.4879032 0.5241936), wk = 0.0029674 k( 291) = ( 0.4838710 0.4838710 0.5322581), wk = 0.0029674 k( 292) = ( 0.4798387 0.4798387 0.5403226), wk = 0.0029674 k( 293) = ( 0.4758064 0.4758064 0.5483871), wk = 0.0029674 k( 294) = ( 0.4717742 0.4717742 0.5564516), wk = 0.0029674 k( 295) = ( 0.4677419 0.4677419 0.5645161), wk = 0.0029674 k( 296) = ( 0.4637097 0.4637097 0.5725807), wk = 0.0029674 k( 297) = ( 0.4596774 0.4596774 0.5806452), wk = 0.0029674 k( 298) = ( 0.4556452 0.4556452 0.5887097), wk = 0.0029674 k( 299) = ( 0.4516129 0.4516129 0.5967742), wk = 0.0029674 k( 300) = ( 0.4475807 0.4475807 0.6048387), wk = 0.0029674 k( 301) = ( 0.4435484 0.4435484 0.6129032), wk = 0.0029674 k( 302) = ( 0.4395161 0.4395161 0.6209677), wk = 0.0029674 k( 303) = ( 0.4354839 0.4354839 0.6290323), wk = 0.0029674 k( 304) = ( 0.4314516 0.4314516 0.6370968), wk = 0.0029674 k( 305) = ( 0.4274193 0.4274193 0.6451613), wk = 0.0029674 k( 306) = ( 0.4233871 0.4233871 0.6532258), wk = 0.0029674 k( 307) = ( 0.4193548 0.4193548 0.6612903), wk = 0.0029674 k( 308) = ( 0.4153226 0.4153226 0.6693548), wk = 0.0029674 k( 309) = ( 0.4112903 0.4112903 0.6774193), wk = 0.0029674 k( 310) = ( 0.4072581 0.4072581 0.6854839), wk = 0.0029674 k( 311) = ( 0.4032258 0.4032258 0.6935484), wk = 0.0029674 k( 312) = ( 0.3991936 0.3991936 0.7016129), wk = 0.0029674 k( 313) = ( 0.3951613 0.3951613 0.7096774), wk = 0.0029674 k( 314) = ( 0.3911290 0.3911290 0.7177419), wk = 0.0029674 k( 315) = ( 0.3870968 0.3870968 0.7258064), wk = 0.0029674 k( 316) = ( 0.3830645 0.3830645 0.7338710), wk = 0.0029674 k( 317) = ( 0.3790323 0.3790323 0.7419355), wk = 0.0029674 k( 318) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029674 k( 319) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029674 k( 320) = ( 0.6180556 0.2361111 0.6180556), wk = 0.0029674 k( 321) = ( 0.6111111 0.2222222 0.6111111), wk = 0.0029674 k( 322) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0029674 k( 323) = ( 0.5972222 0.1944444 0.5972222), wk = 0.0029674 k( 324) = ( 0.5902778 0.1805556 0.5902778), wk = 0.0029674 k( 325) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0029674 k( 326) = ( 0.5763889 0.1527778 0.5763889), wk = 0.0029674 k( 327) = ( 0.5694444 0.1388889 0.5694444), wk = 0.0029674 k( 328) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0029674 k( 329) = ( 0.5555556 0.1111111 0.5555556), wk = 0.0029674 k( 330) = ( 0.5486111 0.0972222 0.5486111), wk = 0.0029674 k( 331) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0029674 k( 332) = ( 0.5347222 0.0694444 0.5347222), wk = 0.0029674 k( 333) = ( 0.5277778 0.0555556 0.5277778), wk = 0.0029674 k( 334) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0029674 k( 335) = ( 0.5138889 0.0277778 0.5138889), wk = 0.0029674 k( 336) = ( 0.5069444 0.0138889 0.5069444), wk = 0.0029674 k( 337) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029674 Dense grid: 113131 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 58623 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 428, 28) NL pseudopotentials 0.20 Mb ( 214, 62) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3144) G-vector shells 0.01 Mb ( 680) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.73 Mb ( 428, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.05 Mb ( 62, 2, 28) The potential is recalculated from file : ./LiCdAs.save/charge-density.dat Starting wfc are 36 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.8 secs Computing kpt #: 2 total cpu time spent up to now is 3.3 secs Computing kpt #: 3 total cpu time spent up to now is 3.7 secs Computing kpt #: 4 total cpu time spent up to now is 4.2 secs Computing kpt #: 5 total cpu time spent up to now is 4.6 secs Computing kpt #: 6 total cpu time spent up to now is 5.0 secs Computing kpt #: 7 total cpu time spent up to now is 5.4 secs Computing kpt #: 8 total cpu time spent up to now is 5.8 secs Computing kpt #: 9 total cpu time spent up to now is 6.2 secs Computing kpt #: 10 total cpu time spent up to now is 6.6 secs Computing kpt #: 11 total cpu time spent up to now is 7.0 secs Computing kpt #: 12 total cpu time spent up to now is 7.4 secs Computing kpt #: 13 total cpu time spent up to now is 7.8 secs Computing kpt #: 14 total cpu time spent up to now is 8.2 secs Computing kpt #: 15 total cpu time spent up to now is 8.6 secs Computing kpt #: 16 total cpu time spent up to now is 9.0 secs Computing kpt #: 17 total cpu time spent up to now is 9.4 secs Computing kpt #: 18 total cpu time spent up to now is 9.9 secs Computing kpt #: 19 total cpu time spent up to now is 10.3 secs Computing kpt #: 20 total cpu time spent up to now is 10.7 secs Computing kpt #: 21 total cpu time spent up to now is 11.1 secs Computing kpt #: 22 total cpu time spent up to now is 11.6 secs Computing kpt #: 23 total cpu time spent up to now is 12.0 secs Computing kpt #: 24 total cpu time spent up to now is 12.5 secs Computing kpt #: 25 total cpu time spent up to now is 12.9 secs Computing kpt #: 26 total cpu time spent up to now is 13.8 secs Computing kpt #: 27 total cpu time spent up to now is 14.2 secs Computing kpt #: 28 total cpu time spent up to now is 14.7 secs Computing kpt #: 29 total cpu time spent up to now is 15.1 secs Computing kpt #: 30 total cpu time spent up to now is 15.6 secs Computing kpt #: 31 total cpu time spent up to now is 16.0 secs Computing kpt #: 32 total cpu time spent up to now is 16.4 secs Computing kpt #: 33 total cpu time spent up to now is 16.8 secs Computing kpt #: 34 total cpu time spent up to now is 17.2 secs Computing kpt #: 35 total cpu time spent up to now is 17.7 secs Computing kpt #: 36 total cpu time spent up to now is 18.1 secs Computing kpt #: 37 total cpu time spent up to now is 18.5 secs Computing kpt #: 38 total cpu time spent up to now is 19.0 secs Computing kpt #: 39 total cpu time spent up to now is 19.4 secs Computing kpt #: 40 total cpu time spent up to now is 19.9 secs Computing kpt #: 41 total cpu time spent up to now is 20.4 secs Computing kpt #: 42 total cpu time spent up to now is 20.8 secs Computing kpt #: 43 total cpu time spent up to now is 21.2 secs Computing kpt #: 44 total cpu time spent up to now is 21.6 secs Computing kpt #: 45 total cpu time spent up to now is 22.0 secs Computing kpt #: 46 total cpu time spent up to now is 22.4 secs Computing kpt #: 47 total cpu time spent up to now is 22.8 secs Computing kpt #: 48 total cpu time spent up to now is 23.2 secs Computing kpt #: 49 total cpu time spent up to now is 23.6 secs Computing kpt #: 50 total cpu time spent up to now is 24.0 secs Computing kpt #: 51 total cpu time spent up to now is 24.4 secs Computing kpt #: 52 total cpu time spent up to now is 24.8 secs Computing kpt #: 53 total cpu time spent up to now is 25.2 secs Computing kpt #: 54 total cpu time spent up to now is 25.6 secs Computing kpt #: 55 total cpu time spent up to now is 26.0 secs Computing kpt #: 56 total cpu time spent up to now is 26.4 secs Computing kpt #: 57 total cpu time spent up to now is 26.8 secs Computing kpt #: 58 total cpu time spent up to now is 27.2 secs Computing kpt #: 59 total cpu time spent up to now is 27.6 secs Computing kpt #: 60 total cpu time spent up to now is 28.0 secs Computing kpt #: 61 total cpu time spent up to now is 28.4 secs Computing kpt #: 62 total cpu time spent up to now is 28.8 secs Computing kpt #: 63 total cpu time spent up to now is 29.2 secs Computing kpt #: 64 total cpu time spent up to now is 29.6 secs Computing kpt #: 65 total cpu time spent up to now is 30.0 secs Computing kpt #: 66 total cpu time spent up to now is 30.4 secs Computing kpt #: 67 total cpu time spent up to now is 30.8 secs Computing kpt #: 68 total cpu time spent up to now is 31.2 secs Computing kpt #: 69 total cpu time spent up to now is 31.6 secs Computing kpt #: 70 total cpu time spent up to now is 32.1 secs Computing kpt #: 71 total cpu time spent up to now is 32.4 secs Computing kpt #: 72 total cpu time spent up to now is 32.8 secs Computing kpt #: 73 total cpu time spent up to now is 33.2 secs Computing kpt #: 74 total cpu time spent up to now is 33.6 secs Computing kpt #: 75 total cpu time spent up to now is 33.9 secs Computing kpt #: 76 total cpu time spent up to now is 34.3 secs Computing kpt #: 77 total cpu time spent up to now is 34.7 secs Computing kpt #: 78 total cpu time spent up to now is 35.1 secs Computing kpt #: 79 total cpu time spent up to now is 35.5 secs Computing kpt #: 80 total cpu time spent up to now is 35.9 secs Computing kpt #: 81 total cpu time spent up to now is 36.3 secs Computing kpt #: 82 total cpu time spent up to now is 36.6 secs Computing kpt #: 83 total cpu time spent up to now is 37.0 secs Computing kpt #: 84 total cpu time spent up to now is 37.4 secs Computing kpt #: 85 total cpu time spent up to now is 37.8 secs Computing kpt #: 86 total cpu time spent up to now is 38.2 secs Computing kpt #: 87 total cpu time spent up to now is 38.6 secs Computing kpt #: 88 total cpu time spent up to now is 39.0 secs Computing kpt #: 89 total cpu time spent up to now is 39.4 secs Computing kpt #: 90 total cpu time spent up to now is 39.8 secs Computing kpt #: 91 total cpu time spent up to now is 40.2 secs Computing kpt #: 92 total cpu time spent up to now is 40.6 secs Computing kpt #: 93 total cpu time spent up to now is 41.1 secs Computing kpt #: 94 total cpu time spent up to now is 41.5 secs Computing kpt #: 95 total cpu time spent up to now is 41.9 secs Computing kpt #: 96 total cpu time spent up to now is 42.4 secs Computing kpt #: 97 total cpu time spent up to now is 42.8 secs Computing kpt #: 98 total cpu time spent up to now is 43.2 secs Computing kpt #: 99 total cpu time spent up to now is 43.6 secs Computing kpt #: 100 total cpu time spent up to now is 44.1 secs Computing kpt #: 101 total cpu time spent up to now is 44.5 secs Computing kpt #: 102 total cpu time spent up to now is 44.9 secs Computing kpt #: 103 total cpu time spent up to now is 45.3 secs Computing kpt #: 104 total cpu time spent up to now is 45.8 secs Computing kpt #: 105 total cpu time spent up to now is 46.2 secs Computing kpt #: 106 total cpu time spent up to now is 46.7 secs Computing kpt #: 107 total cpu time spent up to now is 47.1 secs Computing kpt #: 108 total cpu time spent up to now is 47.4 secs Computing kpt #: 109 total cpu time spent up to now is 47.8 secs Computing kpt #: 110 total cpu time spent up to now is 48.2 secs Computing kpt #: 111 total cpu time spent up to now is 48.6 secs Computing kpt #: 112 total cpu time spent up to now is 48.9 secs Computing kpt #: 113 total cpu time spent up to now is 49.3 secs Computing kpt #: 114 total cpu time spent up to now is 49.7 secs Computing kpt #: 115 total cpu time spent up to now is 50.2 secs Computing kpt #: 116 total cpu time spent up to now is 50.6 secs Computing kpt #: 117 total cpu time spent up to now is 51.0 secs Computing kpt #: 118 total cpu time spent up to now is 51.4 secs Computing kpt #: 119 total cpu time spent up to now is 51.7 secs Computing kpt #: 120 total cpu time spent up to now is 52.1 secs Computing kpt #: 121 total cpu time spent up to now is 52.5 secs Computing kpt #: 122 total cpu time spent up to now is 53.0 secs Computing kpt #: 123 total cpu time spent up to now is 53.3 secs Computing kpt #: 124 total cpu time spent up to now is 53.7 secs Computing kpt #: 125 total cpu time spent up to now is 54.1 secs Computing kpt #: 126 total cpu time spent up to now is 54.5 secs Computing kpt #: 127 total cpu time spent up to now is 55.0 secs Computing kpt #: 128 total cpu time spent up to now is 55.4 secs Computing kpt #: 129 total cpu time spent up to now is 55.8 secs Computing kpt #: 130 total cpu time spent up to now is 56.2 secs Computing kpt #: 131 total cpu time spent up to now is 56.6 secs Computing kpt #: 132 total cpu time spent up to now is 56.9 secs Computing kpt #: 133 total cpu time spent up to now is 57.4 secs Computing kpt #: 134 total cpu time spent up to now is 57.8 secs Computing kpt #: 135 total cpu time spent up to now is 58.1 secs Computing kpt #: 136 total cpu time spent up to now is 58.5 secs Computing kpt #: 137 total cpu time spent up to now is 59.0 secs Computing kpt #: 138 total cpu time spent up to now is 59.4 secs Computing kpt #: 139 total cpu time spent up to now is 59.8 secs Computing kpt #: 140 total cpu time spent up to now is 60.2 secs Computing kpt #: 141 total cpu time spent up to now is 60.6 secs Computing kpt #: 142 total cpu time spent up to now is 61.0 secs Computing kpt #: 143 total cpu time spent up to now is 61.4 secs Computing kpt #: 144 total cpu time spent up to now is 61.8 secs Computing kpt #: 145 total cpu time spent up to now is 62.2 secs Computing kpt #: 146 total cpu time spent up to now is 62.6 secs Computing kpt #: 147 total cpu time spent up to now is 63.0 secs Computing kpt #: 148 total cpu time spent up to now is 63.4 secs Computing kpt #: 149 total cpu time spent up to now is 63.8 secs Computing kpt #: 150 total cpu time spent up to now is 64.2 secs Computing kpt #: 151 total cpu time spent up to now is 64.6 secs Computing kpt #: 152 total cpu time spent up to now is 65.1 secs Computing kpt #: 153 total cpu time spent up to now is 65.5 secs Computing kpt #: 154 total cpu time spent up to now is 65.9 secs Computing kpt #: 155 total cpu time spent up to now is 66.3 secs Computing kpt #: 156 total cpu time spent up to now is 66.6 secs Computing kpt #: 157 total cpu time spent up to now is 67.0 secs Computing kpt #: 158 total cpu time spent up to now is 67.4 secs Computing kpt #: 159 total cpu time spent up to now is 67.8 secs Computing kpt #: 160 total cpu time spent up to now is 68.2 secs Computing kpt #: 161 total cpu time spent up to now is 68.6 secs Computing kpt #: 162 total cpu time spent up to now is 69.0 secs Computing kpt #: 163 total cpu time spent up to now is 69.4 secs Computing kpt #: 164 total cpu time spent up to now is 69.8 secs Computing kpt #: 165 total cpu time spent up to now is 70.2 secs Computing kpt #: 166 total cpu time spent up to now is 70.6 secs Computing kpt #: 167 total cpu time spent up to now is 71.0 secs Computing kpt #: 168 total cpu time spent up to now is 71.5 secs Computing kpt #: 169 total cpu time spent up to now is 71.9 secs Computing kpt #: 170 total cpu time spent up to now is 72.3 secs Computing kpt #: 171 total cpu time spent up to now is 72.7 secs Computing kpt #: 172 total cpu time spent up to now is 73.1 secs Computing kpt #: 173 total cpu time spent up to now is 73.5 secs Computing kpt #: 174 total cpu time spent up to now is 73.8 secs Computing kpt #: 175 total cpu time spent up to now is 74.2 secs Computing kpt #: 176 total cpu time spent up to now is 74.6 secs Computing kpt #: 177 total cpu time spent up to now is 75.0 secs Computing kpt #: 178 total cpu time spent up to now is 75.4 secs Computing kpt #: 179 total cpu time spent up to now is 75.8 secs Computing kpt #: 180 total cpu time spent up to now is 76.2 secs Computing kpt #: 181 total cpu time spent up to now is 76.5 secs Computing kpt #: 182 total cpu time spent up to now is 77.0 secs Computing kpt #: 183 total cpu time spent up to now is 77.3 secs Computing kpt #: 184 total cpu time spent up to now is 77.7 secs Computing kpt #: 185 total cpu time spent up to now is 78.1 secs Computing kpt #: 186 total cpu time spent up to now is 78.5 secs Computing kpt #: 187 total cpu time spent up to now is 78.8 secs Computing kpt #: 188 total cpu time spent up to now is 79.2 secs Computing kpt #: 189 total cpu time spent up to now is 79.5 secs Computing kpt #: 190 total cpu time spent up to now is 79.9 secs Computing kpt #: 191 total cpu time spent up to now is 80.3 secs Computing kpt #: 192 total cpu time spent up to now is 80.6 secs Computing kpt #: 193 total cpu time spent up to now is 81.0 secs Computing kpt #: 194 total cpu time spent up to now is 81.3 secs Computing kpt #: 195 total cpu time spent up to now is 81.7 secs Computing kpt #: 196 total cpu time spent up to now is 82.1 secs Computing kpt #: 197 total cpu time spent up to now is 82.5 secs Computing kpt #: 198 total cpu time spent up to now is 82.8 secs Computing kpt #: 199 total cpu time spent up to now is 83.2 secs Computing kpt #: 200 total cpu time spent up to now is 83.6 secs Computing kpt #: 201 total cpu time spent up to now is 84.0 secs Computing kpt #: 202 total cpu time spent up to now is 84.4 secs Computing kpt #: 203 total cpu time spent up to now is 84.7 secs Computing kpt #: 204 total cpu time spent up to now is 85.1 secs Computing kpt #: 205 total cpu time spent up to now is 85.4 secs Computing kpt #: 206 total cpu time spent up to now is 85.8 secs Computing kpt #: 207 total cpu time spent up to now is 86.2 secs Computing kpt #: 208 total cpu time spent up to now is 86.5 secs Computing kpt #: 209 total cpu time spent up to now is 86.9 secs Computing kpt #: 210 total cpu time spent up to now is 87.3 secs Computing kpt #: 211 total cpu time spent up to now is 87.7 secs Computing kpt #: 212 total cpu time spent up to now is 88.1 secs Computing kpt #: 213 total cpu time spent up to now is 88.4 secs Computing kpt #: 214 total cpu time spent up to now is 88.8 secs Computing kpt #: 215 total cpu time spent up to now is 89.2 secs Computing kpt #: 216 total cpu time spent up to now is 89.6 secs Computing kpt #: 217 total cpu time spent up to now is 90.0 secs Computing kpt #: 218 total cpu time spent up to now is 90.4 secs Computing kpt #: 219 total cpu time spent up to now is 90.8 secs Computing kpt #: 220 total cpu time spent up to now is 91.2 secs Computing kpt #: 221 total cpu time spent up to now is 91.6 secs Computing kpt #: 222 total cpu time spent up to now is 92.0 secs Computing kpt #: 223 total cpu time spent up to now is 92.5 secs Computing kpt #: 224 total cpu time spent up to now is 92.9 secs Computing kpt #: 225 total cpu time spent up to now is 93.3 secs Computing kpt #: 226 total cpu time spent up to now is 93.7 secs Computing kpt #: 227 total cpu time spent up to now is 94.1 secs Computing kpt #: 228 total cpu time spent up to now is 94.6 secs Computing kpt #: 229 total cpu time spent up to now is 95.0 secs Computing kpt #: 230 total cpu time spent up to now is 95.4 secs Computing kpt #: 231 total cpu time spent up to now is 97.5 secs Computing kpt #: 232 total cpu time spent up to now is 97.9 secs Computing kpt #: 233 total cpu time spent up to now is 98.3 secs Computing kpt #: 234 total cpu time spent up to now is 98.7 secs Computing kpt #: 235 total cpu time spent up to now is 99.1 secs Computing kpt #: 236 total cpu time spent up to now is 99.6 secs Computing kpt #: 237 total cpu time spent up to now is 100.0 secs Computing kpt #: 238 total cpu time spent up to now is 100.5 secs Computing kpt #: 239 total cpu time spent up to now is 100.9 secs Computing kpt #: 240 total cpu time spent up to now is 101.3 secs Computing kpt #: 241 total cpu time spent up to now is 101.7 secs Computing kpt #: 242 total cpu time spent up to now is 102.1 secs Computing kpt #: 243 total cpu time spent up to now is 102.5 secs Computing kpt #: 244 total cpu time spent up to now is 102.9 secs Computing kpt #: 245 total cpu time spent up to now is 103.3 secs Computing kpt #: 246 total cpu time spent up to now is 103.6 secs Computing kpt #: 247 total cpu time spent up to now is 104.0 secs Computing kpt #: 248 total cpu time spent up to now is 104.4 secs Computing kpt #: 249 total cpu time spent up to now is 104.7 secs Computing kpt #: 250 total cpu time spent up to now is 105.1 secs Computing kpt #: 251 total cpu time spent up to now is 105.5 secs Computing kpt #: 252 total cpu time spent up to now is 106.0 secs Computing kpt #: 253 total cpu time spent up to now is 106.3 secs Computing kpt #: 254 total cpu time spent up to now is 106.7 secs Computing kpt #: 255 total cpu time spent up to now is 107.1 secs Computing kpt #: 256 total cpu time spent up to now is 107.5 secs Computing kpt #: 257 total cpu time spent up to now is 108.0 secs Computing kpt #: 258 total cpu time spent up to now is 108.4 secs Computing kpt #: 259 total cpu time spent up to now is 108.8 secs Computing kpt #: 260 total cpu time spent up to now is 109.2 secs Computing kpt #: 261 total cpu time spent up to now is 109.6 secs Computing kpt #: 262 total cpu time spent up to now is 110.0 secs Computing kpt #: 263 total cpu time spent up to now is 110.4 secs Computing kpt #: 264 total cpu time spent up to now is 110.9 secs Computing kpt #: 265 total cpu time spent up to now is 111.2 secs Computing kpt #: 266 total cpu time spent up to now is 111.6 secs Computing kpt #: 267 total cpu time spent up to now is 112.0 secs Computing kpt #: 268 total cpu time spent up to now is 112.4 secs Computing kpt #: 269 total cpu time spent up to now is 112.8 secs Computing kpt #: 270 total cpu time spent up to now is 113.2 secs Computing kpt #: 271 total cpu time spent up to now is 113.6 secs Computing kpt #: 272 total cpu time spent up to now is 114.0 secs Computing kpt #: 273 total cpu time spent up to now is 114.4 secs Computing kpt #: 274 total cpu time spent up to now is 114.8 secs Computing kpt #: 275 total cpu time spent up to now is 115.1 secs Computing kpt #: 276 total cpu time spent up to now is 115.5 secs Computing kpt #: 277 total cpu time spent up to now is 115.9 secs Computing kpt #: 278 total cpu time spent up to now is 116.2 secs Computing kpt #: 279 total cpu time spent up to now is 116.6 secs Computing kpt #: 280 total cpu time spent up to now is 117.0 secs Computing kpt #: 281 total cpu time spent up to now is 117.4 secs Computing kpt #: 282 total cpu time spent up to now is 117.8 secs Computing kpt #: 283 total cpu time spent up to now is 118.1 secs Computing kpt #: 284 total cpu time spent up to now is 118.4 secs Computing kpt #: 285 total cpu time spent up to now is 118.8 secs Computing kpt #: 286 total cpu time spent up to now is 119.2 secs Computing kpt #: 287 total cpu time spent up to now is 119.5 secs Computing kpt #: 288 total cpu time spent up to now is 119.9 secs Computing kpt #: 289 total cpu time spent up to now is 120.2 secs Computing kpt #: 290 total cpu time spent up to now is 120.6 secs Computing kpt #: 291 total cpu time spent up to now is 121.0 secs Computing kpt #: 292 total cpu time spent up to now is 121.3 secs Computing kpt #: 293 total cpu time spent up to now is 121.7 secs Computing kpt #: 294 total cpu time spent up to now is 122.1 secs Computing kpt #: 295 total cpu time spent up to now is 122.5 secs Computing kpt #: 296 total cpu time spent up to now is 122.8 secs Computing kpt #: 297 total cpu time spent up to now is 123.2 secs Computing kpt #: 298 total cpu time spent up to now is 123.6 secs Computing kpt #: 299 total cpu time spent up to now is 123.9 secs Computing kpt #: 300 total cpu time spent up to now is 124.3 secs Computing kpt #: 301 total cpu time spent up to now is 124.7 secs Computing kpt #: 302 total cpu time spent up to now is 125.1 secs Computing kpt #: 303 total cpu time spent up to now is 125.5 secs Computing kpt #: 304 total cpu time spent up to now is 125.9 secs Computing kpt #: 305 total cpu time spent up to now is 126.3 secs Computing kpt #: 306 total cpu time spent up to now is 126.7 secs Computing kpt #: 307 total cpu time spent up to now is 127.0 secs Computing kpt #: 308 total cpu time spent up to now is 127.5 secs Computing kpt #: 309 total cpu time spent up to now is 127.9 secs Computing kpt #: 310 total cpu time spent up to now is 128.2 secs Computing kpt #: 311 total cpu time spent up to now is 128.7 secs Computing kpt #: 312 total cpu time spent up to now is 129.1 secs Computing kpt #: 313 total cpu time spent up to now is 129.5 secs Computing kpt #: 314 total cpu time spent up to now is 129.9 secs Computing kpt #: 315 total cpu time spent up to now is 130.4 secs Computing kpt #: 316 total cpu time spent up to now is 130.8 secs Computing kpt #: 317 total cpu time spent up to now is 131.3 secs Computing kpt #: 318 total cpu time spent up to now is 131.7 secs Computing kpt #: 319 total cpu time spent up to now is 132.1 secs Computing kpt #: 320 total cpu time spent up to now is 132.5 secs Computing kpt #: 321 total cpu time spent up to now is 132.8 secs Computing kpt #: 322 total cpu time spent up to now is 133.2 secs Computing kpt #: 323 total cpu time spent up to now is 133.6 secs Computing kpt #: 324 total cpu time spent up to now is 134.0 secs Computing kpt #: 325 total cpu time spent up to now is 134.4 secs Computing kpt #: 326 total cpu time spent up to now is 134.8 secs Computing kpt #: 327 total cpu time spent up to now is 135.2 secs Computing kpt #: 328 total cpu time spent up to now is 135.6 secs Computing kpt #: 329 total cpu time spent up to now is 136.0 secs Computing kpt #: 330 total cpu time spent up to now is 136.4 secs Computing kpt #: 331 total cpu time spent up to now is 136.8 secs Computing kpt #: 332 total cpu time spent up to now is 137.3 secs Computing kpt #: 333 total cpu time spent up to now is 137.7 secs Computing kpt #: 334 total cpu time spent up to now is 138.1 secs Computing kpt #: 335 total cpu time spent up to now is 138.5 secs Computing kpt #: 336 total cpu time spent up to now is 138.9 secs Computing kpt #: 337 total cpu time spent up to now is 139.3 secs ethr = 5.00E-08, avg # of iterations = 15.4 total cpu time spent up to now is 139.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 7391 PWs) bands (ev): -39.5165 -39.5165 -4.4369 -4.4369 -2.5933 -2.5933 -2.5933 -2.5933 -1.9295 -1.9295 -1.8944 -1.8944 -1.8944 -1.8944 5.3824 5.3824 5.7946 5.7946 6.1160 6.1160 6.1160 6.1160 11.0532 11.0532 11.1345 11.1345 11.1345 11.1345 k = 0.0098-0.0057 0.0080 ( 7391 PWs) bands (ev): -39.5165 -39.5165 -4.4361 -4.4361 -2.5934 -2.5934 -2.5931 -2.5931 -1.9294 -1.9294 -1.8946 -1.8946 -1.8942 -1.8942 5.3555 5.3555 5.8056 5.8056 6.1138 6.1138 6.1324 6.1324 11.0521 11.0521 11.1329 11.1329 11.1359 11.1359 k = 0.0196-0.0113 0.0160 ( 7383 PWs) bands (ev): -39.5165 -39.5165 -4.4337 -4.4337 -2.5936 -2.5936 -2.5929 -2.5929 -1.9293 -1.9293 -1.8950 -1.8950 -1.8940 -1.8940 5.2874 5.2874 5.8255 5.8255 6.1074 6.1074 6.1820 6.1820 11.0482 11.0482 11.1292 11.1292 11.1398 11.1398 k = 0.0294-0.0170 0.0240 ( 7383 PWs) bands (ev): -39.5165 -39.5165 -4.4297 -4.4297 -2.5938 -2.5938 -2.5927 -2.5927 -1.9290 -1.9290 -1.8956 -1.8956 -1.8938 -1.8938 5.1977 5.1977 5.8376 5.8376 6.0967 6.0967 6.2621 6.2621 11.0395 11.0395 11.1252 11.1252 11.1464 11.1464 k = 0.0392-0.0226 0.0320 ( 7371 PWs) bands (ev): -39.5165 -39.5165 -4.4241 -4.4241 -2.5939 -2.5939 -2.5924 -2.5924 -1.9287 -1.9287 -1.8963 -1.8963 -1.8936 -1.8936 5.0981 5.0981 5.8381 5.8381 6.0819 6.0819 6.3645 6.3645 11.0230 11.0230 11.1235 11.1235 11.1557 11.1557 k = 0.0490-0.0283 0.0400 ( 7363 PWs) bands (ev): -39.5165 -39.5165 -4.4170 -4.4170 -2.5940 -2.5940 -2.5921 -2.5921 -1.9282 -1.9282 -1.8971 -1.8971 -1.8932 -1.8932 4.9946 4.9946 5.8290 5.8290 6.0630 6.0630 6.4811 6.4811 10.9969 10.9969 11.1259 11.1259 11.1677 11.1677 k = 0.0588-0.0340 0.0480 ( 7351 PWs) bands (ev): -39.5165 -39.5165 -4.4083 -4.4083 -2.5941 -2.5941 -2.5918 -2.5918 -1.9277 -1.9277 -1.8981 -1.8981 -1.8929 -1.8929 4.8900 4.8900 5.8127 5.8127 6.0403 6.0403 6.6062 6.6062 10.9608 10.9608 11.1323 11.1323 11.1825 11.1825 k = 0.0686-0.0396 0.0560 ( 7351 PWs) bands (ev): -39.5165 -39.5165 -4.3982 -4.3982 -2.5942 -2.5942 -2.5915 -2.5915 -1.9270 -1.9270 -1.8991 -1.8991 -1.8924 -1.8924 4.7859 4.7859 5.7908 5.7908 6.0138 6.0138 6.7365 6.7365 10.9148 10.9148 11.1425 11.1425 11.2003 11.2003 k = 0.0784-0.0453 0.0640 ( 7355 PWs) bands (ev): -39.5165 -39.5165 -4.3867 -4.3867 -2.5942 -2.5942 -2.5911 -2.5911 -1.9263 -1.9263 -1.9002 -1.9002 -1.8919 -1.8919 4.6834 4.6834 5.7644 5.7644 5.9838 5.9838 6.8695 6.8695 10.8589 10.8589 11.1561 11.1561 11.2210 11.2210 k = 0.0882-0.0509 0.0720 ( 7347 PWs) bands (ev): -39.5165 -39.5165 -4.3739 -4.3739 -2.5941 -2.5941 -2.5906 -2.5906 -1.9255 -1.9255 -1.9013 -1.9013 -1.8913 -1.8913 4.5829 4.5829 5.7339 5.7339 5.9505 5.9505 7.0033 7.0033 10.7936 10.7936 11.1728 11.1728 11.2447 11.2447 k = 0.0980-0.0566 0.0800 ( 7347 PWs) bands (ev): -39.5165 -39.5165 -4.3598 -4.3598 -2.5939 -2.5939 -2.5901 -2.5901 -1.9247 -1.9247 -1.9022 -1.9022 -1.8906 -1.8906 4.4849 4.4849 5.6999 5.6999 5.9142 5.9142 7.1360 7.1360 10.7192 10.7192 11.1925 11.1925 11.2716 11.2716 k = 0.1078-0.0623 0.0881 ( 7355 PWs) bands (ev): -39.5165 -39.5165 -4.3445 -4.3445 -2.5935 -2.5935 -2.5895 -2.5895 -1.9238 -1.9238 -1.9031 -1.9031 -1.8898 -1.8898 4.3896 4.3896 5.6628 5.6628 5.8750 5.8750 7.2657 7.2657 10.6373 10.6373 11.2154 11.2154 11.3016 11.3016 k = 0.1176-0.0679 0.0961 ( 7351 PWs) bands (ev): -39.5165 -39.5165 -4.3282 -4.3282 -2.5930 -2.5930 -2.5889 -2.5889 -1.9229 -1.9229 -1.9037 -1.9037 -1.8889 -1.8889 4.2971 4.2971 5.6229 5.6229 5.8332 5.8332 7.3901 7.3901 10.5500 10.5500 11.2413 11.2413 11.3347 11.3347 k = 0.1275-0.0736 0.1041 ( 7351 PWs) bands (ev): -39.5165 -39.5165 -4.3109 -4.3109 -2.5923 -2.5923 -2.5881 -2.5881 -1.9219 -1.9219 -1.9041 -1.9041 -1.8879 -1.8879 4.2077 4.2077 5.5805 5.5805 5.7891 5.7891 7.5063 7.5063 10.4609 10.4609 11.2703 11.2703 11.3711 11.3711 k = 0.1373-0.0792 0.1121 ( 7347 PWs) bands (ev): -39.5165 -39.5165 -4.2927 -4.2927 -2.5915 -2.5915 -2.5871 -2.5871 -1.9209 -1.9209 -1.9041 -1.9041 -1.8868 -1.8868 4.1213 4.1213 5.5360 5.5360 5.7429 5.7429 7.6108 7.6108 10.3748 10.3748 11.3023 11.3023 11.4107 11.4107 k = 0.1471-0.0849 0.1201 ( 7335 PWs) bands (ev): -39.5165 -39.5165 -4.2739 -4.2739 -2.5905 -2.5905 -2.5859 -2.5859 -1.9199 -1.9199 -1.9037 -1.9037 -1.8856 -1.8856 4.0380 4.0380 5.4896 5.4896 5.6950 5.6950 7.6992 7.6992 10.2977 10.2977 11.3371 11.3371 11.4534 11.4534 k = 0.1569-0.0906 0.1281 ( 7335 PWs) bands (ev): -39.5164 -39.5164 -4.2544 -4.2544 -2.5894 -2.5894 -2.5843 -2.5843 -1.9189 -1.9189 -1.9028 -1.9028 -1.8842 -1.8842 3.9579 3.9579 5.4416 5.4416 5.6454 5.6454 7.7667 7.7667 10.2361 10.2361 11.3744 11.3744 11.4992 11.4992 k = 0.1667-0.0962 0.1361 ( 7335 PWs) bands (ev): -39.5164 -39.5164 -4.2345 -4.2345 -2.5884 -2.5884 -2.5821 -2.5821 -1.9178 -1.9178 -1.9014 -1.9014 -1.8827 -1.8827 3.8809 3.8809 5.3922 5.3922 5.5946 5.5946 7.8082 7.8082 10.1966 10.1966 11.4124 11.4124 11.5468 11.5468 k = 0.1765-0.1019 0.1441 ( 7327 PWs) bands (ev): -39.5164 -39.5164 -4.2143 -4.2143 -2.5875 -2.5875 -2.5792 -2.5792 -1.9167 -1.9167 -1.8994 -1.8994 -1.8811 -1.8811 3.8071 3.8071 5.3417 5.3417 5.5427 5.5427 7.8200 7.8200 10.1849 10.1849 11.4437 11.4437 11.5425 11.5425 k = 0.1863-0.1075 0.1521 ( 7331 PWs) bands (ev): -39.5164 -39.5164 -4.1940 -4.1940 -2.5866 -2.5866 -2.5757 -2.5757 -1.9155 -1.9155 -1.8966 -1.8966 -1.8794 -1.8794 3.7364 3.7364 5.2903 5.2903 5.4900 5.4900 7.7999 7.7999 10.2039 10.2039 11.4381 11.4381 11.5423 11.5423 k = 0.1961-0.1132 0.1601 ( 7331 PWs) bands (ev): -39.5164 -39.5164 -4.1737 -4.1737 -2.5857 -2.5857 -2.5713 -2.5713 -1.9143 -1.9143 -1.8931 -1.8931 -1.8775 -1.8775 3.6689 3.6689 5.2383 5.2383 5.4367 5.4367 7.7490 7.7490 10.2540 10.2540 11.3997 11.3997 11.5819 11.5819 k = 0.2059-0.1189 0.1681 ( 7339 PWs) bands (ev): -39.5164 -39.5164 -4.1536 -4.1536 -2.5849 -2.5849 -2.5662 -2.5662 -1.9131 -1.9131 -1.8887 -1.8887 -1.8755 -1.8755 3.6044 3.6044 5.1859 5.1859 5.3831 5.3831 7.6704 7.6704 10.3326 10.3326 11.3567 11.3567 11.6329 11.6329 k = 0.2157-0.1245 0.1761 ( 7335 PWs) bands (ev): -39.5164 -39.5164 -4.1339 -4.1339 -2.5841 -2.5841 -2.5603 -2.5603 -1.9120 -1.9120 -1.8832 -1.8832 -1.8733 -1.8733 3.5430 3.5430 5.1333 5.1333 5.3293 5.3293 7.5689 7.5689 10.4359 10.4359 11.3148 11.3148 11.6891 11.6891 k = 0.2255-0.1302 0.1841 ( 7335 PWs) bands (ev): -39.5164 -39.5164 -4.1147 -4.1147 -2.5833 -2.5833 -2.5535 -2.5535 -1.9108 -1.9108 -1.8767 -1.8767 -1.8710 -1.8710 3.4846 3.4846 5.0807 5.0807 5.2755 5.2755 7.4492 7.4492 10.5593 10.5593 11.2752 11.2752 11.7490 11.7490 k = 0.2353-0.1358 0.1921 ( 7331 PWs) bands (ev): -39.5164 -39.5164 -4.0961 -4.0961 -2.5825 -2.5825 -2.5458 -2.5458 -1.9097 -1.9097 -1.8698 -1.8698 -1.8676 -1.8676 3.4292 3.4292 5.0284 5.0284 5.2221 5.2221 7.3159 7.3159 10.6987 10.6987 11.2380 11.2380 11.8121 11.8121 k = 0.2451-0.1415 0.2001 ( 7331 PWs) bands (ev): -39.5164 -39.5164 -4.0783 -4.0783 -2.5817 -2.5817 -2.5373 -2.5373 -1.9086 -1.9086 -1.8665 -1.8665 -1.8593 -1.8593 3.3767 3.3767 4.9764 4.9764 5.1690 5.1690 7.1728 7.1728 10.8498 10.8498 11.2039 11.2039 11.8780 11.8780 k = 0.2549-0.1472 0.2081 ( 7331 PWs) bands (ev): -39.5163 -39.5163 -4.0615 -4.0615 -2.5809 -2.5809 -2.5280 -2.5280 -1.9076 -1.9076 -1.8639 -1.8639 -1.8488 -1.8488 3.3270 3.3270 4.9250 4.9250 5.1166 5.1166 7.0228 7.0228 11.0062 11.0062 11.1765 11.1765 11.9466 11.9466 k = 0.2647-0.1528 0.2161 ( 7331 PWs) bands (ev): -39.5163 -39.5163 -4.0456 -4.0456 -2.5802 -2.5802 -2.5179 -2.5179 -1.9067 -1.9067 -1.8612 -1.8612 -1.8367 -1.8367 3.2802 3.2802 4.8744 4.8744 5.0649 5.0649 6.8684 6.8684 11.1079 11.1079 11.2133 11.2133 12.0176 12.0176 k = 0.2745-0.1585 0.2241 ( 7315 PWs) bands (ev): -39.5163 -39.5163 -4.0309 -4.0309 -2.5794 -2.5794 -2.5072 -2.5072 -1.9058 -1.9058 -1.8585 -1.8585 -1.8230 -1.8230 3.2362 3.2362 4.8247 4.8247 5.0142 5.0142 6.7114 6.7114 11.0939 11.0939 11.3735 11.3735 12.0909 12.0909 k = 0.2843-0.1641 0.2321 ( 7299 PWs) bands (ev): -39.5163 -39.5163 -4.0174 -4.0174 -2.5787 -2.5787 -2.4958 -2.4958 -1.9049 -1.9049 -1.8557 -1.8557 -1.8076 -1.8076 3.1948 3.1948 4.7760 4.7760 4.9646 4.9646 6.5535 6.5535 11.0679 11.0679 11.5518 11.5518 12.1663 12.1663 k = 0.2941-0.1698 0.2401 ( 7299 PWs) bands (ev): -39.5163 -39.5163 -4.0051 -4.0051 -2.5779 -2.5779 -2.4841 -2.4841 -1.9041 -1.9041 -1.8529 -1.8529 -1.7905 -1.7905 3.1562 3.1562 4.7286 4.7286 4.9163 4.9163 6.3957 6.3957 11.0416 11.0416 11.7352 11.7352 12.2435 12.2435 k = 0.3039-0.1755 0.2482 ( 7303 PWs) bands (ev): -39.5163 -39.5163 -3.9941 -3.9941 -2.5772 -2.5772 -2.4720 -2.4720 -1.9033 -1.9033 -1.8501 -1.8501 -1.7717 -1.7717 3.1201 3.1201 4.6825 4.6825 4.8693 4.8693 6.2392 6.2392 11.0161 11.0161 11.9214 11.9214 12.3225 12.3225 k = 0.3137-0.1811 0.2562 ( 7303 PWs) bands (ev): -39.5163 -39.5163 -3.9842 -3.9842 -2.5765 -2.5765 -2.4597 -2.4597 -1.9025 -1.9025 -1.8473 -1.8473 -1.7512 -1.7512 3.0866 3.0866 4.6378 4.6378 4.8238 4.8238 6.0848 6.0848 10.9919 10.9919 12.1090 12.1090 12.4029 12.4029 k = 0.3235-0.1868 0.2642 ( 7307 PWs) bands (ev): -39.5163 -39.5163 -3.9756 -3.9756 -2.5758 -2.5758 -2.4475 -2.4475 -1.9018 -1.9018 -1.8445 -1.8445 -1.7290 -1.7290 3.0555 3.0555 4.5947 4.5947 4.7800 4.7800 5.9333 5.9333 10.9688 10.9688 12.2968 12.2968 12.4847 12.4847 k = 0.3333-0.1925 0.2722 ( 7311 PWs) bands (ev): -39.5163 -39.5163 -3.9682 -3.9682 -2.5751 -2.5751 -2.4354 -2.4354 -1.9012 -1.9012 -1.8417 -1.8417 -1.7053 -1.7053 3.0270 3.0270 4.5534 4.5534 4.7379 4.7379 5.7853 5.7853 10.9471 10.9471 12.4824 12.4824 12.5692 12.5692 k = 0.3431-0.1981 0.2802 ( 7311 PWs) bands (ev): -39.5163 -39.5163 -3.9618 -3.9618 -2.5745 -2.5745 -2.4235 -2.4235 -1.9005 -1.9005 -1.8390 -1.8390 -1.6801 -1.6801 3.0008 3.0008 4.5138 4.5138 4.6976 4.6976 5.6414 5.6414 10.9267 10.9267 12.6369 12.6369 12.6834 12.6834 k = 0.3529-0.2038 0.2882 ( 7291 PWs) bands (ev): -39.5162 -39.5162 -3.9565 -3.9565 -2.5739 -2.5739 -2.4121 -2.4121 -1.8999 -1.8999 -1.8363 -1.8363 -1.6537 -1.6537 2.9770 2.9770 4.4762 4.4762 4.6593 4.6593 5.5022 5.5022 10.9075 10.9075 12.7266 12.7266 12.8592 12.8592 k = 0.3627-0.2094 0.2962 ( 7291 PWs) bands (ev): -39.5162 -39.5162 -3.9521 -3.9521 -2.5733 -2.5733 -2.4012 -2.4012 -1.8994 -1.8994 -1.8338 -1.8338 -1.6264 -1.6264 2.9554 2.9554 4.4406 4.4406 4.6230 4.6230 5.3682 5.3682 10.8896 10.8896 12.8097 12.8097 13.0279 13.0279 k = 0.3725-0.2151 0.3042 ( 7279 PWs) bands (ev): -39.5162 -39.5162 -3.9485 -3.9485 -2.5728 -2.5728 -2.3908 -2.3908 -1.8988 -1.8988 -1.8313 -1.8313 -1.5984 -1.5984 2.9361 2.9361 4.4070 4.4070 4.5888 4.5888 5.2400 5.2400 10.8730 10.8730 12.8913 12.8913 13.1446 13.1446 k = 0.3824-0.2208 0.3122 ( 7275 PWs) bands (ev): -39.5162 -39.5162 -3.9457 -3.9457 -2.5722 -2.5722 -2.3812 -2.3812 -1.8983 -1.8983 -1.8289 -1.8289 -1.5701 -1.5701 2.9189 2.9189 4.3756 4.3756 4.5569 4.5569 5.1182 5.1182 10.8577 10.8577 12.9713 12.9713 13.2362 13.2362 k = 0.3922-0.2264 0.3202 ( 7275 PWs) bands (ev): -39.5162 -39.5162 -3.9435 -3.9435 -2.5718 -2.5718 -2.3722 -2.3722 -1.8979 -1.8979 -1.8267 -1.8267 -1.5418 -1.5418 2.9039 2.9039 4.3465 4.3465 4.5272 4.5272 5.0032 5.0032 10.8436 10.8436 13.0491 13.0491 13.3229 13.3229 k = 0.4020-0.2321 0.3282 ( 7287 PWs) bands (ev): -39.5162 -39.5162 -3.9419 -3.9419 -2.5713 -2.5713 -2.3641 -2.3641 -1.8975 -1.8975 -1.8246 -1.8246 -1.5139 -1.5139 2.8908 2.8908 4.3196 4.3196 4.4999 4.4999 4.8955 4.8955 10.8307 10.8307 13.1243 13.1243 13.4062 13.4062 k = 0.4118-0.2377 0.3362 ( 7279 PWs) bands (ev): -39.5162 -39.5162 -3.9408 -3.9408 -2.5709 -2.5709 -2.3567 -2.3567 -1.8971 -1.8971 -1.8226 -1.8226 -1.4869 -1.4869 2.8796 2.8796 4.2952 4.2952 4.4750 4.4750 4.7958 4.7958 10.8191 10.8191 13.1960 13.1960 13.4858 13.4858 k = 0.4216-0.2434 0.3442 ( 7271 PWs) bands (ev): -39.5162 -39.5162 -3.9400 -3.9400 -2.5705 -2.5705 -2.3500 -2.3500 -1.8967 -1.8967 -1.8209 -1.8209 -1.4613 -1.4613 2.8702 2.8702 4.2731 4.2731 4.4526 4.4526 4.7046 4.7046 10.8087 10.8087 13.2636 13.2636 13.5610 13.5610 k = 0.4314-0.2491 0.3522 ( 7275 PWs) bands (ev): -39.5162 -39.5162 -3.9396 -3.9396 -2.5702 -2.5702 -2.3442 -2.3442 -1.8964 -1.8964 -1.8193 -1.8193 -1.4373 -1.4373 2.8624 2.8624 4.2535 4.2535 4.4327 4.4327 4.6224 4.6224 10.7996 10.7996 13.3261 13.3261 13.6310 13.6310 k = 0.4412-0.2547 0.3602 ( 7275 PWs) bands (ev): -39.5162 -39.5162 -3.9393 -3.9393 -2.5699 -2.5699 -2.3392 -2.3392 -1.8962 -1.8962 -1.8179 -1.8179 -1.4156 -1.4156 2.8562 2.8562 4.2365 4.2365 4.4153 4.4153 4.5497 4.5497 10.7917 10.7917 13.3828 13.3828 13.6946 13.6946 k = 0.4510-0.2604 0.3682 ( 7276 PWs) bands (ev): -39.5162 -39.5162 -3.9392 -3.9392 -2.5697 -2.5697 -2.3350 -2.3350 -1.8960 -1.8960 -1.8167 -1.8167 -1.3964 -1.3964 2.8513 2.8513 4.2220 4.2220 4.4006 4.4006 4.4871 4.4871 10.7850 10.7850 13.4327 13.4327 13.7510 13.7510 k = 0.4608-0.2660 0.3762 ( 7272 PWs) bands (ev): -39.5162 -39.5162 -3.9392 -3.9392 -2.5695 -2.5695 -2.3315 -2.3315 -1.8958 -1.8958 -1.8157 -1.8157 -1.3802 -1.3802 2.8476 2.8476 4.2101 4.2101 4.3885 4.3885 4.4351 4.4351 10.7795 10.7795 13.4751 13.4751 13.7990 13.7990 k = 0.4706-0.2717 0.3842 ( 7272 PWs) bands (ev): -39.5162 -39.5162 -3.9392 -3.9392 -2.5693 -2.5693 -2.3288 -2.3288 -1.8956 -1.8956 -1.8149 -1.8149 -1.3672 -1.3672 2.8449 2.8449 4.2009 4.2009 4.3790 4.3790 4.3941 4.3941 10.7752 10.7752 13.5089 13.5089 13.8375 13.8375 k = 0.4804-0.2774 0.3922 ( 7280 PWs) bands (ev): -39.5162 -39.5162 -3.9393 -3.9393 -2.5692 -2.5692 -2.3269 -2.3269 -1.8955 -1.8955 -1.8143 -1.8143 -1.3577 -1.3577 2.8431 2.8431 4.1942 4.1942 4.3645 4.3645 4.3723 4.3723 10.7722 10.7722 13.5337 13.5337 13.8658 13.8658 k = 0.4902-0.2830 0.4002 ( 7280 PWs) bands (ev): -39.5162 -39.5162 -3.9393 -3.9393 -2.5691 -2.5691 -2.3258 -2.3258 -1.8955 -1.8955 -1.8140 -1.8140 -1.3520 -1.3520 2.8421 2.8421 4.1902 4.1902 4.3467 4.3467 4.3682 4.3682 10.7704 10.7704 13.5488 13.5488 13.8831 13.8831 k = 0.5000-0.2887 0.4082 ( 7296 PWs) bands (ev): -39.5162 -39.5162 -3.9393 -3.9393 -2.5691 -2.5691 -2.3254 -2.3254 -1.8954 -1.8954 -1.8139 -1.8139 -1.3501 -1.3501 2.8417 2.8417 4.1889 4.1889 4.3407 4.3407 4.3668 4.3668 10.7698 10.7698 13.5538 13.5538 13.8889 13.8889 k = 0.5000-0.2887 0.4082 ( 7296 PWs) bands (ev): -39.5162 -39.5162 -3.9393 -3.9393 -2.5691 -2.5691 -2.3254 -2.3254 -1.8954 -1.8954 -1.8139 -1.8139 -1.3501 -1.3501 2.8417 2.8417 4.1889 4.1889 4.3407 4.3407 4.3668 4.3668 10.7698 10.7698 13.5538 13.5538 13.8889 13.8889 k = 0.5000-0.2776 0.4161 ( 7270 PWs) bands (ev): -39.5162 -39.5162 -3.9391 -3.9388 -2.5692 -2.5691 -2.3261 -2.3249 -1.8957 -1.8953 -1.8142 -1.8137 -1.3510 -1.3500 2.8427 2.8429 4.1454 4.1456 4.2972 4.2973 4.4562 4.4568 10.7727 10.7730 13.5462 13.5467 13.8809 13.8816 k = 0.5000-0.2665 0.4240 ( 7278 PWs) bands (ev): -39.5162 -39.5162 -3.9380 -3.9373 -2.5693 -2.5691 -2.3271 -2.3246 -1.8959 -1.8952 -1.8148 -1.8138 -1.3527 -1.3507 2.8458 2.8462 4.0523 4.0524 4.2784 4.2791 4.5762 4.5767 10.7817 10.7823 13.5214 13.5225 13.8606 13.8619 k = 0.5000-0.2554 0.4318 ( 7278 PWs) bands (ev): -39.5162 -39.5162 -3.9361 -3.9350 -2.5695 -2.5691 -2.3283 -2.3245 -1.8963 -1.8952 -1.8156 -1.8142 -1.3552 -1.3522 2.8511 2.8517 3.9494 3.9494 4.2661 4.2676 4.7049 4.7054 10.7967 10.7976 13.4735 13.4748 13.8366 13.8381 k = 0.5000-0.2443 0.4397 ( 7278 PWs) bands (ev): -39.5162 -39.5162 -3.9333 -3.9319 -2.5697 -2.5692 -2.3297 -2.3247 -1.8966 -1.8953 -1.8167 -1.8148 -1.3585 -1.3545 2.8584 2.8592 3.8470 3.8470 4.2532 4.2553 4.8395 4.8399 10.8177 10.8189 13.3966 13.3979 13.8177 13.8192 k = 0.5000-0.2332 0.4475 ( 7274 PWs) bands (ev): -39.5162 -39.5162 -3.9298 -3.9281 -2.5699 -2.5693 -2.3314 -2.3251 -1.8971 -1.8954 -1.8180 -1.8156 -1.3625 -1.3575 2.8679 2.8689 3.7477 3.7477 4.2379 4.2407 4.9789 4.9793 10.8446 10.8462 13.2898 13.2909 13.8084 13.8094 k = 0.5000-0.2221 0.4554 ( 7274 PWs) bands (ev): -39.5162 -39.5162 -3.9256 -3.9235 -2.5702 -2.5695 -2.3332 -2.3257 -1.8975 -1.8956 -1.8194 -1.8167 -1.3671 -1.3611 2.8794 2.8807 3.6522 3.6523 4.2201 4.2235 5.1226 5.1230 10.8773 10.8791 13.1570 13.1578 13.8081 13.8084 k = 0.5000-0.2110 0.4632 ( 7272 PWs) bands (ev): -39.5162 -39.5162 -3.9206 -3.9182 -2.5705 -2.5698 -2.3352 -2.3265 -1.8980 -1.8958 -1.8211 -1.8180 -1.3724 -1.3654 2.8929 2.8945 3.5611 3.5612 4.1997 4.2037 5.2704 5.2708 10.9156 10.9177 13.0035 13.0040 13.8143 13.8149 k = 0.5000-0.1999 0.4711 ( 7276 PWs) bands (ev): -39.5162 -39.5162 -3.9151 -3.9123 -2.5708 -2.5701 -2.3374 -2.3275 -1.8985 -1.8961 -1.8230 -1.8195 -1.3781 -1.3702 2.9083 2.9103 3.4744 3.4747 4.1766 4.1813 5.4220 5.4224 10.9593 10.9618 12.8339 12.8342 13.8251 13.8268 k = 0.5000-0.1887 0.4789 ( 7284 PWs) bands (ev): -39.5162 -39.5162 -3.9090 -3.9058 -2.5712 -2.5705 -2.3398 -2.3287 -1.8990 -1.8964 -1.8250 -1.8213 -1.3843 -1.3755 2.9257 2.9280 3.3924 3.3928 4.1511 4.1565 5.5773 5.5777 11.0083 11.0111 12.6521 12.6522 13.8391 13.8423 k = 0.5000-0.1776 0.4868 ( 7284 PWs) bands (ev): -39.5162 -39.5162 -3.9024 -3.8989 -2.5716 -2.5709 -2.3422 -2.3302 -1.8994 -1.8967 -1.8272 -1.8233 -1.3908 -1.3811 2.9448 2.9476 3.3151 3.3157 4.1233 4.1293 5.7361 5.7364 11.0622 11.0655 12.4609 12.4609 13.8547 13.8602 k = 0.5000-0.1665 0.4946 ( 7284 PWs) bands (ev): -39.5162 -39.5162 -3.8954 -3.8915 -2.5721 -2.5714 -2.3448 -2.3317 -1.8998 -1.8971 -1.8296 -1.8256 -1.3975 -1.3869 2.9655 2.9690 3.2427 3.2436 4.0934 4.1001 5.8980 5.8984 11.1210 11.1246 12.2627 12.2628 13.8694 13.8787 k = 0.5000-0.1554 0.5025 ( 7286 PWs) bands (ev): -39.5162 -39.5162 -3.8881 -3.8839 -2.5725 -2.5719 -2.3475 -2.3334 -1.9002 -1.8975 -1.8321 -1.8280 -1.4044 -1.3929 2.9874 2.9919 3.1752 3.1768 4.0614 4.0689 6.0631 6.0634 11.1841 11.1882 12.0594 12.0597 13.8788 13.8946 k = 0.5000-0.1443 0.5103 ( 7294 PWs) bands (ev): -39.5162 -39.5162 -3.8807 -3.8761 -2.5730 -2.5725 -2.3503 -2.3353 -1.9004 -1.8978 -1.8346 -1.8306 -1.4113 -1.3991 3.0092 3.0157 3.1134 3.1165 4.0277 4.0359 6.2308 6.2312 11.2512 11.2557 11.8530 11.8534 13.8727 13.8998 k = 0.5000-0.1332 0.5182 ( 7304 PWs) bands (ev): -39.5162 -39.5162 -3.8731 -3.8682 -2.5735 -2.5732 -2.3531 -2.3372 -1.9006 -1.8982 -1.8373 -1.8334 -1.4181 -1.4051 3.0208 3.0315 3.0660 3.0727 3.9924 4.0015 6.4011 6.4014 11.3207 11.3256 11.6458 11.6466 13.8372 13.8768 k = 0.5000-0.1221 0.5260 ( 7304 PWs) bands (ev): -39.5162 -39.5162 -3.8656 -3.8603 -2.5740 -2.5739 -2.3559 -2.3391 -1.9007 -1.8985 -1.8400 -1.8363 -1.4248 -1.4111 2.9898 2.9946 3.0776 3.0779 3.9558 3.9657 6.5734 6.5737 11.3735 11.3752 11.4580 11.4628 13.7715 13.8166 k = 0.5000-0.1110 0.5339 ( 7308 PWs) bands (ev): -39.5162 -39.5162 -3.8582 -3.8526 -2.5746 -2.5746 -2.3586 -2.3411 -1.9007 -1.8988 -1.8427 -1.8393 -1.4312 -1.4168 2.9447 2.9474 3.1031 3.1058 3.9179 3.9289 6.7474 6.7477 11.2134 11.2140 11.4857 11.4938 13.6879 13.7343 k = 0.5000-0.0999 0.5417 ( 7316 PWs) bands (ev): -39.5162 -39.5162 -3.8510 -3.8451 -2.5754 -2.5751 -2.3612 -2.3431 -1.9006 -1.8991 -1.8453 -1.8423 -1.4372 -1.4223 2.9019 2.9038 3.1320 3.1364 3.8792 3.8913 6.9224 6.9227 11.0075 11.0079 11.5641 11.5731 13.5951 13.6422 k = 0.5000-0.0888 0.5496 ( 7316 PWs) bands (ev): -39.5162 -39.5162 -3.8442 -3.8380 -2.5761 -2.5756 -2.3637 -2.3450 -1.9004 -1.8993 -1.8478 -1.8453 -1.4429 -1.4274 2.8631 2.8646 3.1627 3.1686 3.8398 3.8532 7.0977 7.0979 10.8018 10.8021 11.6467 11.6572 13.4976 13.5457 k = 0.5000-0.0777 0.5574 ( 7304 PWs) bands (ev): -39.5162 -39.5162 -3.8379 -3.8314 -2.5769 -2.5761 -2.3660 -2.3469 -1.9000 -1.8994 -1.8502 -1.8483 -1.4480 -1.4320 2.8287 2.8300 3.1944 3.2019 3.7999 3.8149 7.2719 7.2721 10.5995 10.5997 11.7311 11.7435 13.3979 13.4475 k = 0.5000-0.0666 0.5653 ( 7306 PWs) bands (ev): -39.5162 -39.5162 -3.8322 -3.8255 -2.5776 -2.5766 -2.3682 -2.3485 -1.8996 -1.8996 -1.8525 -1.8511 -1.4525 -1.4362 2.7989 2.8000 3.2266 3.2360 3.7600 3.7769 7.4436 7.4438 10.4029 10.4031 11.8161 11.8310 13.2978 13.3496 k = 0.5000-0.0555 0.5731 ( 7302 PWs) bands (ev): -39.5162 -39.5162 -3.8271 -3.8202 -2.5782 -2.5770 -2.3700 -2.3500 -1.8997 -1.8991 -1.8545 -1.8537 -1.4565 -1.4398 2.7736 2.7746 3.2588 3.2706 3.7203 3.7397 7.6102 7.6103 10.2148 10.2150 11.8999 11.9182 13.1994 13.2542 k = 0.5000-0.0444 0.5810 ( 7310 PWs) bands (ev): -39.5162 -39.5162 -3.8229 -3.8158 -2.5788 -2.5774 -2.3716 -2.3513 -1.8997 -1.8986 -1.8562 -1.8561 -1.4597 -1.4428 2.7530 2.7539 3.2901 3.3051 3.6817 3.7042 7.7677 7.7678 10.0394 10.0397 11.9804 12.0029 13.1050 13.1638 k = 0.5000-0.0333 0.5888 ( 7302 PWs) bands (ev): -39.5162 -39.5162 -3.8195 -3.8122 -2.5792 -2.5777 -2.3729 -2.3524 -1.8997 -1.8981 -1.8580 -1.8576 -1.4623 -1.4452 2.7369 2.7378 3.3194 3.3385 3.6450 3.6716 7.9101 7.9102 9.8830 9.8833 12.0540 12.0820 13.0181 13.0822 k = 0.5000-0.0222 0.5967 ( 7292 PWs) bands (ev): -39.5162 -39.5162 -3.8170 -3.8097 -2.5796 -2.5779 -2.3738 -2.3531 -1.8997 -1.8976 -1.8595 -1.8586 -1.4642 -1.4469 2.7254 2.7263 3.3446 3.3687 3.6124 3.6441 8.0279 8.0279 9.7552 9.7555 12.1156 12.1498 12.9446 13.0148 k = 0.5000-0.0111 0.6045 ( 7292 PWs) bands (ev): -39.5162 -39.5162 -3.8155 -3.8081 -2.5798 -2.5780 -2.3743 -2.3536 -1.8997 -1.8974 -1.8604 -1.8592 -1.4653 -1.4479 2.7186 2.7194 3.3623 3.3918 3.5879 3.6249 8.1079 8.1079 9.6690 9.6693 12.1577 12.1977 12.8932 12.9691 k = 0.5000-0.0000 0.6124 ( 7312 PWs) bands (ev): -39.5162 -39.5162 -3.8150 -3.8076 -2.5799 -2.5781 -2.3745 -2.3538 -1.8997 -1.8973 -1.8608 -1.8594 -1.4657 -1.4482 2.7163 2.7171 3.3689 3.4009 3.5782 3.6179 8.1367 8.1367 9.6382 9.6386 12.1730 12.2155 12.8744 12.9527 k = 0.5000-0.0000 0.6124 ( 7312 PWs) bands (ev): -39.5162 -39.5162 -3.8150 -3.8076 -2.5799 -2.5781 -2.3745 -2.3538 -1.8997 -1.8973 -1.8608 -1.8594 -1.4657 -1.4482 2.7163 2.7171 3.3689 3.4009 3.5782 3.6179 8.1367 8.1367 9.6382 9.6386 12.1730 12.2155 12.8744 12.9527 k = 0.4931 0.0120 0.6124 ( 7288 PWs) bands (ev): -39.5162 -39.5162 -3.8151 -3.8077 -2.5799 -2.5780 -2.3745 -2.3538 -1.8998 -1.8973 -1.8606 -1.8593 -1.4660 -1.4486 2.7119 2.7140 3.3690 3.3998 3.5876 3.6257 8.1213 8.1215 9.6532 9.6542 12.1669 12.2082 12.8840 12.9611 k = 0.4861 0.0241 0.6124 ( 7288 PWs) bands (ev): -39.5162 -39.5162 -3.8154 -3.8081 -2.5798 -2.5780 -2.3746 -2.3540 -1.8999 -1.8976 -1.8602 -1.8591 -1.4670 -1.4497 2.7006 2.7044 3.3664 3.3934 3.6176 3.6510 8.0765 8.0768 9.6977 9.6994 12.1504 12.1885 12.9111 12.9847 k = 0.4792 0.0361 0.6124 ( 7292 PWs) bands (ev): -39.5162 -39.5162 -3.8159 -3.8086 -2.5798 -2.5778 -2.3748 -2.3542 -1.9002 -1.8979 -1.8595 -1.8586 -1.4685 -1.4513 2.6844 2.6896 3.3591 3.3816 3.6665 3.6940 8.0063 8.0065 9.7684 9.7705 12.1262 12.1602 12.9515 13.0207 k = 0.4722 0.0481 0.6124 ( 7300 PWs) bands (ev): -39.5162 -39.5162 -3.8166 -3.8093 -2.5798 -2.5777 -2.3749 -2.3545 -1.9005 -1.8985 -1.8586 -1.8580 -1.4705 -1.4535 2.6649 2.6712 3.3477 3.3664 3.7302 3.7523 7.9158 7.9159 9.8602 9.8625 12.0974 12.1271 13.0013 13.0658 k = 0.4653 0.0601 0.6124 ( 7306 PWs) bands (ev): -39.5162 -39.5162 -3.8173 -3.8102 -2.5797 -2.5775 -2.3751 -2.3548 -1.9009 -1.8991 -1.8576 -1.8570 -1.4728 -1.4561 2.6436 2.6507 3.3337 3.3498 3.8048 3.8227 7.8101 7.8104 9.9682 9.9706 12.0665 12.0923 13.0570 13.1171 k = 0.4583 0.0722 0.6124 ( 7309 PWs) bands (ev): -39.5162 -39.5162 -3.8181 -3.8112 -2.5796 -2.5773 -2.3752 -2.3551 -1.9014 -1.8998 -1.8566 -1.8558 -1.4754 -1.4589 2.6214 2.6292 3.3184 3.3331 3.8875 3.9022 7.6939 7.6946 10.0881 10.0904 12.0357 12.0580 13.1160 13.1720 k = 0.4514 0.0842 0.6124 ( 7309 PWs) bands (ev): -39.5162 -39.5162 -3.8190 -3.8122 -2.5796 -2.5771 -2.3754 -2.3555 -1.9020 -1.9006 -1.8556 -1.8543 -1.4782 -1.4620 2.5993 2.6076 3.3030 3.3168 3.9762 3.9885 7.5709 7.5718 10.2164 10.2186 12.0065 12.0259 13.1761 13.2282 k = 0.4444 0.0962 0.6124 ( 7308 PWs) bands (ev): -39.5162 -39.5162 -3.8199 -3.8133 -2.5794 -2.5770 -2.3756 -2.3559 -1.9026 -1.9013 -1.8546 -1.8527 -1.4811 -1.4652 2.5779 2.5866 3.2881 3.3013 4.0693 4.0797 7.4439 7.4451 10.3503 10.3525 11.9803 11.9971 13.2350 13.2831 k = 0.4375 0.1083 0.6124 ( 7314 PWs) bands (ev): -39.5162 -39.5162 -3.8208 -3.8144 -2.5793 -2.5768 -2.3757 -2.3562 -1.9033 -1.9020 -1.8536 -1.8510 -1.4840 -1.4684 2.5577 2.5666 3.2739 3.2869 4.1651 4.1740 7.3156 7.3169 10.4874 10.4895 11.9581 11.9727 13.2893 13.3328 k = 0.4306 0.1203 0.6124 ( 7312 PWs) bands (ev): -39.5162 -39.5162 -3.8217 -3.8155 -2.5792 -2.5766 -2.3758 -2.3565 -1.9041 -1.9026 -1.8525 -1.8493 -1.4868 -1.4716 2.5390 2.5481 3.2609 3.2738 4.2622 4.2699 7.1881 7.1896 10.6253 10.6274 11.9412 11.9540 13.3308 13.3663 k = 0.4236 0.1323 0.6124 ( 7314 PWs) bands (ev): -39.5162 -39.5162 -3.8225 -3.8165 -2.5790 -2.5764 -2.3759 -2.3568 -1.9048 -1.9032 -1.8515 -1.8478 -1.4895 -1.4745 2.5220 2.5312 3.2492 3.2620 4.3588 4.3656 7.0637 7.0654 10.7613 10.7634 11.9310 11.9422 13.3299 13.3475 k = 0.4167 0.1443 0.6124 ( 7310 PWs) bands (ev): -39.5162 -39.5162 -3.8233 -3.8174 -2.5789 -2.5762 -2.3760 -2.3571 -1.9056 -1.9036 -1.8506 -1.8463 -1.4920 -1.4773 2.5070 2.5163 3.2388 3.2517 4.4530 4.4589 6.9447 6.9465 10.8922 10.8944 11.9293 11.9392 13.2496 13.2539 k = 0.4097 0.1564 0.6124 ( 7299 PWs) bands (ev): -39.5162 -39.5162 -3.8239 -3.8183 -2.5788 -2.5761 -2.3761 -2.3573 -1.9062 -1.9040 -1.8497 -1.8449 -1.4942 -1.4798 2.4941 2.5035 3.2300 3.2429 4.5424 4.5476 6.8341 6.8359 11.0139 11.0164 11.9386 11.9472 13.1283 13.1300 k = 0.4028 0.1684 0.6124 ( 7309 PWs) bands (ev): -39.5162 -39.5162 -3.8245 -3.8190 -2.5787 -2.5760 -2.3761 -2.3575 -1.9068 -1.9044 -1.8490 -1.8438 -1.4961 -1.4819 2.4835 2.4929 3.2227 3.2356 4.6241 4.6285 6.7348 6.7366 11.1213 11.1242 11.9612 11.9689 12.9973 12.9997 k = 0.3958 0.1804 0.6124 ( 7311 PWs) bands (ev): -39.5162 -39.5162 -3.8250 -3.8195 -2.5786 -2.5759 -2.3762 -2.3576 -1.9072 -1.9046 -1.8483 -1.8428 -1.4976 -1.4836 2.4751 2.4846 3.2170 3.2299 4.6943 4.6981 6.6509 6.6525 11.2091 11.2123 11.9988 12.0053 12.8690 12.8720 k = 0.3889 0.1925 0.6124 ( 7305 PWs) bands (ev): -39.5162 -39.5162 -3.8253 -3.8200 -2.5785 -2.5758 -2.3762 -2.3577 -1.9076 -1.9048 -1.8479 -1.8422 -1.4988 -1.4848 2.4691 2.4786 3.2128 3.2258 4.7490 4.7522 6.5864 6.5878 11.2729 11.2764 12.0481 12.0535 12.7531 12.7564 k = 0.3819 0.2045 0.6124 ( 7306 PWs) bands (ev): -39.5162 -39.5162 -3.8255 -3.8202 -2.5785 -2.5758 -2.3762 -2.3578 -1.9078 -1.9050 -1.8476 -1.8417 -1.4994 -1.4856 2.4654 2.4749 3.2104 3.2234 4.7839 4.7868 6.5455 6.5468 11.3110 11.3146 12.0965 12.1002 12.6653 12.6686 k = 0.3750 0.2165 0.6124 ( 7310 PWs) bands (ev): -39.5162 -39.5162 -3.8256 -3.8203 -2.5785 -2.5758 -2.3762 -2.3578 -1.9078 -1.9050 -1.8475 -1.8416 -1.4997 -1.4859 2.4642 2.4737 3.2096 3.2225 4.7960 4.7987 6.5315 6.5327 11.3235 11.3272 12.1185 12.1209 12.6307 12.6338 k = 0.3750 0.2165 0.6124 ( 7310 PWs) bands (ev): -39.5162 -39.5162 -3.8256 -3.8203 -2.5785 -2.5758 -2.3762 -2.3578 -1.9078 -1.9050 -1.8475 -1.8416 -1.4997 -1.4859 2.4642 2.4737 3.2096 3.2225 4.7960 4.7987 6.5315 6.5327 11.3235 11.3272 12.1185 12.1209 12.6307 12.6338 k = 0.3681 0.2125 0.6010 ( 7310 PWs) bands (ev): -39.5162 -39.5162 -3.8159 -3.8105 -2.5795 -2.5767 -2.3815 -2.3628 -1.9090 -1.9064 -1.8501 -1.8442 -1.5158 -1.5018 2.4017 2.4105 3.2497 3.2621 4.8516 4.8544 6.6433 6.6446 11.2771 11.2805 11.9996 12.0019 12.6761 12.6781 k = 0.3611 0.2085 0.5897 ( 7314 PWs) bands (ev): -39.5162 -39.5162 -3.8065 -3.8010 -2.5806 -2.5776 -2.3871 -2.3682 -1.9102 -1.9079 -1.8526 -1.8469 -1.5325 -1.5184 2.3443 2.3525 3.2917 3.3037 4.9092 4.9122 6.7535 6.7550 11.2109 11.2142 11.8785 11.8808 12.7512 12.7518 k = 0.3542 0.2045 0.5784 ( 7322 PWs) bands (ev): -39.5162 -39.5162 -3.7975 -3.7919 -2.5818 -2.5785 -2.3930 -2.3741 -1.9114 -1.9095 -1.8551 -1.8495 -1.5497 -1.5356 2.2920 2.2997 3.3357 3.3474 4.9688 4.9719 6.8623 6.8639 11.1297 11.1328 11.7568 11.7589 12.8485 12.8503 k = 0.3472 0.2005 0.5670 ( 7320 PWs) bands (ev): -39.5162 -39.5162 -3.7890 -3.7834 -2.5830 -2.5795 -2.3993 -2.3804 -1.9127 -1.9111 -1.8575 -1.8521 -1.5672 -1.5532 2.2451 2.2524 3.3815 3.3930 5.0302 5.0335 6.9697 6.9715 11.0378 11.0408 11.6353 11.6373 12.9615 12.9684 k = 0.3403 0.1965 0.5557 ( 7312 PWs) bands (ev): -39.5162 -39.5162 -3.7811 -3.7755 -2.5842 -2.5805 -2.4058 -2.3871 -1.9140 -1.9129 -1.8599 -1.8547 -1.5850 -1.5712 2.2036 2.2107 3.4291 3.4404 5.0933 5.0967 7.0759 7.0779 10.9386 10.9415 11.5148 11.5166 13.0759 13.1008 k = 0.3333 0.1925 0.5443 ( 7320 PWs) bands (ev): -39.5162 -39.5162 -3.7740 -3.7684 -2.5854 -2.5815 -2.4126 -2.3943 -1.9154 -1.9147 -1.8622 -1.8573 -1.6030 -1.5894 2.1677 2.1745 3.4785 3.4896 5.1578 5.1613 7.1810 7.1832 10.8344 10.8374 11.3960 11.3976 13.1167 13.1401 k = 0.3264 0.1884 0.5330 ( 7308 PWs) bands (ev): -39.5162 -39.5162 -3.7678 -3.7623 -2.5867 -2.5826 -2.4197 -2.4019 -1.9168 -1.9166 -1.8644 -1.8598 -1.6209 -1.6077 2.1374 2.1439 3.5295 3.5405 5.2235 5.2272 7.2852 7.2875 10.7271 10.7302 11.2794 11.2808 13.0558 13.0571 k = 0.3194 0.1844 0.5217 ( 7316 PWs) bands (ev): -39.5162 -39.5162 -3.7627 -3.7573 -2.5880 -2.5836 -2.4271 -2.4100 -1.9185 -1.9183 -1.8667 -1.8623 -1.6387 -1.6259 2.1128 2.1190 3.5822 3.5931 5.2902 5.2940 7.3885 7.3911 10.6179 10.6211 11.1653 11.1665 12.9710 12.9787 k = 0.3125 0.1804 0.5103 ( 7322 PWs) bands (ev): -39.5162 -39.5162 -3.7587 -3.7535 -2.5893 -2.5847 -2.4348 -2.4184 -1.9204 -1.9199 -1.8689 -1.8647 -1.6562 -1.6439 2.0938 2.0999 3.6365 3.6472 5.3576 5.3616 7.4913 7.4941 10.5077 10.5111 11.0543 11.0553 12.8869 12.8971 k = 0.3056 0.1764 0.4990 ( 7304 PWs) bands (ev): -39.5162 -39.5162 -3.7561 -3.7511 -2.5906 -2.5857 -2.4426 -2.4271 -1.9223 -1.9215 -1.8711 -1.8671 -1.6733 -1.6616 2.0805 2.0863 3.6922 3.7028 5.4255 5.4296 7.5935 7.5967 10.3972 10.4008 10.9468 10.9475 12.8036 12.8152 k = 0.2986 0.1724 0.4876 ( 7306 PWs) bands (ev): -39.5162 -39.5162 -3.7549 -3.7501 -2.5919 -2.5867 -2.4507 -2.4362 -1.9241 -1.9231 -1.8733 -1.8695 -1.6899 -1.6788 2.0728 2.0785 3.7494 3.7599 5.4937 5.4979 7.6954 7.6989 10.2868 10.2907 10.8431 10.8435 12.7213 12.7336 k = 0.2917 0.1684 0.4763 ( 7302 PWs) bands (ev): -39.5162 -39.5162 -3.7553 -3.7507 -2.5932 -2.5877 -2.4588 -2.4454 -1.9259 -1.9247 -1.8755 -1.8718 -1.7058 -1.6954 2.0708 2.0763 3.8080 3.8184 5.5617 5.5660 7.7971 7.8011 10.1769 10.1811 10.7437 10.7439 12.6402 12.6530 k = 0.2847 0.1644 0.4649 ( 7310 PWs) bands (ev): -39.5162 -39.5162 -3.7574 -3.7531 -2.5945 -2.5887 -2.4671 -2.4549 -1.9277 -1.9263 -1.8777 -1.8741 -1.7210 -1.7113 2.0743 2.0796 3.8679 3.8781 5.6292 5.6337 7.8988 7.9032 10.0678 10.0723 10.6489 10.6490 12.5604 12.5734 k = 0.2778 0.1604 0.4536 ( 7298 PWs) bands (ev): -39.5162 -39.5162 -3.7612 -3.7572 -2.5957 -2.5897 -2.4753 -2.4643 -1.9293 -1.9279 -1.8799 -1.8763 -1.7354 -1.7263 2.0833 2.0885 3.9290 3.9391 5.6959 5.7005 8.0006 8.0055 9.9595 9.9644 10.5590 10.5594 12.4820 12.4952 k = 0.2708 0.1564 0.4423 ( 7316 PWs) bands (ev): -39.5162 -39.5162 -3.7668 -3.7631 -2.5969 -2.5906 -2.4835 -2.4738 -1.9309 -1.9294 -1.8821 -1.8786 -1.7489 -1.7405 2.0977 2.1028 3.9913 4.0013 5.7614 5.7661 8.1027 8.1082 9.8523 9.8577 10.4747 10.4755 12.4051 12.4184 k = 0.2639 0.1524 0.4309 ( 7320 PWs) bands (ev): -39.5163 -39.5162 -3.7743 -3.7709 -2.5981 -2.5914 -2.4916 -2.4831 -1.9323 -1.9309 -1.8844 -1.8807 -1.7616 -1.7538 2.1175 2.1225 4.0547 4.0646 5.8252 5.8300 8.2051 8.2112 9.7463 9.7521 10.3964 10.3976 12.3298 12.3432 k = 0.2569 0.1483 0.4196 ( 7310 PWs) bands (ev): -39.5163 -39.5163 -3.7837 -3.7807 -2.5991 -2.5922 -2.4994 -2.4921 -1.9335 -1.9322 -1.8866 -1.8829 -1.7734 -1.7662 2.1426 2.1474 4.1191 4.1288 5.8870 5.8919 8.3079 8.3148 9.6414 9.6477 10.3247 10.3262 12.2563 12.2697 k = 0.2500 0.1443 0.4082 ( 7306 PWs) bands (ev): -39.5163 -39.5163 -3.7950 -3.7923 -2.6002 -2.5930 -2.5070 -2.5009 -1.9346 -1.9335 -1.8889 -1.8850 -1.7842 -1.7776 2.1728 2.1775 4.1844 4.1940 5.9462 5.9512 8.4112 8.4190 9.5377 9.5447 10.2599 10.2619 12.1845 12.1980 k = 0.2431 0.1403 0.3969 ( 7308 PWs) bands (ev): -39.5163 -39.5163 -3.8082 -3.8057 -2.6011 -2.5937 -2.5143 -2.5093 -1.9355 -1.9345 -1.8912 -1.8871 -1.7943 -1.7881 2.2081 2.2127 4.2505 4.2599 6.0024 6.0075 8.5149 8.5238 9.4352 9.4429 10.2025 10.2050 12.1146 12.1282 k = 0.2361 0.1363 0.3856 ( 7321 PWs) bands (ev): -39.5163 -39.5163 -3.8232 -3.8210 -2.6020 -2.5943 -2.5213 -2.5173 -1.9362 -1.9354 -1.8934 -1.8891 -1.8035 -1.7978 2.2484 2.2529 4.3174 4.3266 6.0551 6.0603 8.6191 8.6294 9.3339 9.3427 10.1531 10.1562 12.0467 12.0604 k = 0.2292 0.1323 0.3742 ( 7305 PWs) bands (ev): -39.5163 -39.5163 -3.8398 -3.8380 -2.6027 -2.5948 -2.5278 -2.5248 -1.9367 -1.9361 -1.8956 -1.8911 -1.8119 -1.8066 2.2935 2.2979 4.3848 4.3939 6.1040 6.1092 8.7233 8.7357 9.2338 9.2442 10.1120 10.1157 11.9809 11.9947 k = 0.2222 0.1283 0.3629 ( 7321 PWs) bands (ev): -39.5163 -39.5163 -3.8581 -3.8565 -2.6034 -2.5953 -2.5340 -2.5317 -1.9370 -1.9366 -1.8977 -1.8931 -1.8197 -1.8146 2.3433 2.3477 4.4529 4.4618 6.1485 6.1537 8.8262 8.8425 9.1351 9.1488 10.0797 10.0841 11.9172 11.9312 k = 0.2153 0.1243 0.3515 ( 7315 PWs) bands (ev): -39.5163 -39.5163 -3.8779 -3.8766 -2.6040 -2.5958 -2.5397 -2.5381 -1.9370 -1.9368 -1.8997 -1.8950 -1.8268 -1.8219 2.3978 2.4021 4.5213 4.5300 6.1884 6.1935 8.9192 8.9477 9.0397 9.0651 10.0563 10.0616 11.8558 11.8700 k = 0.2083 0.1203 0.3402 ( 7313 PWs) bands (ev): -39.5163 -39.5163 -3.8991 -3.8979 -2.6044 -2.5961 -2.5449 -2.5440 -1.9368 -1.9368 -1.9017 -1.8968 -1.8333 -1.8286 2.4568 2.4610 4.5900 4.5985 6.2232 6.2283 8.9221 8.9352 9.0636 9.0729 10.0423 10.0486 11.7967 11.8112 k = 0.2014 0.1163 0.3289 ( 7333 PWs) bands (ev): -39.5163 -39.5163 -3.9214 -3.9204 -2.6048 -2.5964 -2.5498 -2.5493 -1.9366 -1.9365 -1.9035 -1.8986 -1.8393 -1.8347 2.5201 2.5243 4.6588 4.6672 6.2529 6.2579 8.8390 8.8404 9.1680 9.1713 10.0377 10.0451 11.7400 11.7547 k = 0.1944 0.1123 0.3175 ( 7325 PWs) bands (ev): -39.5163 -39.5163 -3.9448 -3.9440 -2.6050 -2.5966 -2.5543 -2.5541 -1.9361 -1.9359 -1.9053 -1.9003 -1.8449 -1.8403 2.5878 2.5918 4.7277 4.7359 6.2772 6.2822 8.7449 8.7467 9.2735 9.2809 10.0426 10.0512 11.6857 11.7009 k = 0.1875 0.1083 0.3062 ( 7329 PWs) bands (ev): -39.5163 -39.5163 -3.9690 -3.9683 -2.6051 -2.5967 -2.5584 -2.5583 -1.9354 -1.9351 -1.9069 -1.9019 -1.8500 -1.8454 2.6596 2.6635 4.7964 4.8045 6.2962 6.3011 8.6497 8.6530 9.3812 9.3912 10.0568 10.0668 11.6340 11.6496 k = 0.1806 0.1042 0.2948 ( 7321 PWs) bands (ev): -39.5164 -39.5163 -3.9938 -3.9933 -2.6052 -2.5967 -2.5623 -2.5620 -1.9344 -1.9341 -1.9084 -1.9034 -1.8548 -1.8501 2.7354 2.7392 4.8649 4.8728 6.3100 6.3147 8.5548 8.5591 9.4897 9.5016 10.0801 10.0918 11.5849 11.6010 k = 0.1736 0.1002 0.2835 ( 7327 PWs) bands (ev): -39.5164 -39.5164 -4.0192 -4.0188 -2.6051 -2.5967 -2.5657 -2.5654 -1.9333 -1.9329 -1.9098 -1.9049 -1.8592 -1.8544 2.8150 2.8188 4.9330 4.9407 6.3186 6.3232 8.4602 8.4650 9.5982 9.6119 10.1122 10.1256 11.5385 11.5552 k = 0.1667 0.0962 0.2722 ( 7327 PWs) bands (ev): -39.5164 -39.5164 -4.0449 -4.0446 -2.6049 -2.5966 -2.5688 -2.5684 -1.9320 -1.9316 -1.9111 -1.9063 -1.8633 -1.8584 2.8985 2.9022 5.0005 5.0080 6.3226 6.3270 8.3656 8.3708 9.7063 9.7217 10.1526 10.1680 11.4948 11.5122 k = 0.1597 0.0922 0.2608 ( 7343 PWs) bands (ev): -39.5164 -39.5164 -4.0708 -4.0705 -2.6047 -2.5965 -2.5715 -2.5712 -1.9305 -1.9301 -1.9122 -1.9076 -1.8671 -1.8620 2.9855 2.9891 5.0672 5.0746 6.3221 6.3264 8.2710 8.2765 9.8136 9.8305 10.2007 10.2181 11.4539 11.4722 k = 0.1528 0.0882 0.2495 ( 7343 PWs) bands (ev): -39.5164 -39.5164 -4.0966 -4.0964 -2.6043 -2.5963 -2.5739 -2.5737 -1.9289 -1.9286 -1.9133 -1.9088 -1.8706 -1.8654 3.0760 3.0796 5.1329 5.1402 6.3176 6.3217 8.1762 8.1818 9.9195 9.9378 10.2557 10.2753 11.4158 11.4351 k = 0.1458 0.0842 0.2381 ( 7339 PWs) bands (ev): -39.5164 -39.5164 -4.1223 -4.1221 -2.6039 -2.5961 -2.5761 -2.5759 -1.9273 -1.9269 -1.9142 -1.9099 -1.8738 -1.8685 3.1699 3.1733 5.1975 5.2046 6.3096 6.3136 8.0810 8.0867 10.0235 10.0429 10.3170 10.3386 11.3806 11.4011 k = 0.1389 0.0802 0.2268 ( 7339 PWs) bands (ev): -39.5164 -39.5164 -4.1476 -4.1475 -2.6034 -2.5958 -2.5780 -2.5780 -1.9256 -1.9252 -1.9150 -1.9109 -1.8768 -1.8713 3.2670 3.2703 5.2608 5.2678 6.2987 6.3025 7.9853 7.9910 10.1251 10.1451 10.3834 10.4069 11.3484 11.3701 k = 0.1319 0.0762 0.2155 ( 7333 PWs) bands (ev): -39.5164 -39.5164 -4.1725 -4.1724 -2.6029 -2.5956 -2.5799 -2.5798 -1.9241 -1.9236 -1.9157 -1.9116 -1.8796 -1.8739 3.3671 3.3703 5.3225 5.3293 6.2852 6.2889 7.8888 7.8944 10.2238 10.2435 10.4538 10.4788 11.3190 11.3422 k = 0.1250 0.0722 0.2041 ( 7337 PWs) bands (ev): -39.5164 -39.5164 -4.1969 -4.1968 -2.6024 -2.5953 -2.5816 -2.5813 -1.9227 -1.9221 -1.9160 -1.9121 -1.8821 -1.8763 3.4701 3.4731 5.3824 5.3891 6.2698 6.2734 7.7914 7.7969 10.3190 10.3376 10.5269 10.5527 11.2926 11.3174 k = 0.1181 0.0682 0.1928 ( 7329 PWs) bands (ev): -39.5164 -39.5164 -4.2205 -4.2204 -2.6018 -2.5949 -2.5831 -2.5827 -1.9218 -1.9212 -1.9158 -1.9121 -1.8843 -1.8785 3.5758 3.5787 5.4402 5.4468 6.2530 6.2564 7.6929 7.6984 10.4101 10.4267 10.6011 10.6271 11.2691 11.2957 k = 0.1111 0.0642 0.1814 ( 7329 PWs) bands (ev): -39.5164 -39.5164 -4.2433 -4.2433 -2.6012 -2.5946 -2.5845 -2.5840 -1.9214 -1.9210 -1.9148 -1.9115 -1.8863 -1.8804 3.6840 3.6868 5.4958 5.5023 6.2352 6.2385 7.5933 7.5986 10.4967 10.5102 10.6744 10.7001 11.2484 11.2768 k = 0.1042 0.0601 0.1701 ( 7347 PWs) bands (ev): -39.5165 -39.5165 -4.2652 -4.2652 -2.6006 -2.5943 -2.5857 -2.5851 -1.9214 -1.9213 -1.9132 -1.9104 -1.8881 -1.8822 3.7946 3.7973 5.5488 5.5551 6.2169 6.2201 7.4924 7.4974 10.5781 10.5878 10.7448 10.7698 11.2305 11.2608 k = 0.0972 0.0561 0.1588 ( 7347 PWs) bands (ev): -39.5165 -39.5165 -4.2861 -4.2861 -2.5999 -2.5940 -2.5869 -2.5861 -1.9219 -1.9219 -1.9115 -1.9090 -1.8896 -1.8838 3.9074 3.9099 5.5990 5.6051 6.1986 6.2018 7.3901 7.3949 10.6538 10.6591 10.8106 10.8345 11.2151 11.2472 k = 0.0903 0.0521 0.1474 ( 7355 PWs) bands (ev): -39.5165 -39.5165 -4.3059 -4.3059 -2.5993 -2.5937 -2.5879 -2.5871 -1.9226 -1.9225 -1.9096 -1.9074 -1.8909 -1.8853 4.0221 4.0245 5.6460 5.6520 6.1808 6.1839 7.2864 7.2909 10.7231 10.7239 10.8701 10.8930 11.2022 11.2356 k = 0.0833 0.0481 0.1361 ( 7345 PWs) bands (ev): -39.5165 -39.5165 -4.3245 -4.3245 -2.5987 -2.5935 -2.5888 -2.5880 -1.9234 -1.9233 -1.9078 -1.9058 -1.8920 -1.8865 4.1385 4.1407 5.6894 5.6952 6.1640 6.1669 7.1813 7.1855 10.7820 10.7855 10.9224 10.9441 11.1913 11.2255 k = 0.0764 0.0441 0.1247 ( 7341 PWs) bands (ev): -39.5165 -39.5165 -4.3418 -4.3418 -2.5981 -2.5933 -2.5896 -2.5887 -1.9241 -1.9241 -1.9060 -1.9041 -1.8929 -1.8877 4.2564 4.2584 5.7290 5.7345 6.1485 6.1513 7.0749 7.0787 10.8332 10.8407 10.9671 10.9875 11.1823 11.2162 k = 0.0694 0.0401 0.1134 ( 7345 PWs) bands (ev): -39.5165 -39.5165 -4.3579 -4.3579 -2.5975 -2.5931 -2.5904 -2.5895 -1.9249 -1.9249 -1.9042 -1.9025 -1.8936 -1.8887 4.3755 4.3773 5.7641 5.7693 6.1349 6.1376 6.9672 6.9707 10.8777 10.8884 11.0044 11.0231 11.1747 11.2071 k = 0.0625 0.0361 0.1021 ( 7333 PWs) bands (ev): -39.5165 -39.5165 -4.3726 -4.3726 -2.5969 -2.5929 -2.5910 -2.5901 -1.9257 -1.9257 -1.9026 -1.9010 -1.8941 -1.8896 4.4953 4.4970 5.7944 5.7992 6.1237 6.1262 6.8587 6.8618 10.9160 10.9288 11.0350 11.0517 11.1681 11.1977 k = 0.0556 0.0321 0.0907 ( 7337 PWs) bands (ev): -39.5165 -39.5165 -4.3859 -4.3859 -2.5964 -2.5928 -2.5916 -2.5907 -1.9264 -1.9264 -1.9011 -1.8996 -1.8945 -1.8904 4.6156 4.6170 5.8193 5.8236 6.1151 6.1174 6.7497 6.7525 10.9484 10.9621 11.0598 11.0741 11.1622 11.1877 k = 0.0486 0.0281 0.0794 ( 7339 PWs) bands (ev): -39.5165 -39.5165 -4.3977 -4.3977 -2.5959 -2.5927 -2.5920 -2.5912 -1.9271 -1.9271 -1.8997 -1.8984 -1.8948 -1.8911 4.7356 4.7368 5.8383 5.8421 6.1096 6.1115 6.6409 6.6433 10.9757 10.9890 11.0797 11.0915 11.1568 11.1772 k = 0.0417 0.0241 0.0680 ( 7347 PWs) bands (ev): -39.5165 -39.5165 -4.4080 -4.4080 -2.5954 -2.5927 -2.5924 -2.5917 -1.9277 -1.9277 -1.8984 -1.8973 -1.8950 -1.8918 4.8548 4.8557 5.8510 5.8542 6.1069 6.1086 6.5334 6.5354 10.9982 11.0099 11.0955 11.1049 11.1518 11.1667 k = 0.0347 0.0200 0.0567 ( 7351 PWs) bands (ev): -39.5165 -39.5165 -4.4168 -4.4168 -2.5950 -2.5927 -2.5927 -2.5921 -1.9282 -1.9282 -1.8973 -1.8963 -1.8950 -1.8923 4.9719 4.9726 5.8571 5.8596 6.1068 6.1081 6.4291 6.4307 11.0166 11.0256 11.1080 11.1151 11.1473 11.1567 k = 0.0278 0.0160 0.0454 ( 7367 PWs) bands (ev): -39.5165 -39.5165 -4.4240 -4.4240 -2.5945 -2.5930 -2.5927 -2.5924 -1.9287 -1.9287 -1.8964 -1.8956 -1.8950 -1.8929 5.0852 5.0857 5.8560 5.8577 6.1085 6.1094 6.3308 6.3320 11.0309 11.0368 11.1176 11.1228 11.1434 11.1480 k = 0.0208 0.0120 0.0340 ( 7383 PWs) bands (ev): -39.5165 -39.5165 -4.4296 -4.4296 -2.5942 -2.5932 -2.5929 -2.5927 -1.9290 -1.9290 -1.8956 -1.8950 -1.8949 -1.8933 5.1917 5.1920 5.8465 5.8475 6.1110 6.1116 6.2436 6.2443 11.0415 11.0445 11.1248 11.1284 11.1402 11.1412 k = 0.0139 0.0080 0.0227 ( 7391 PWs) bands (ev): -39.5165 -39.5165 -4.4337 -4.4337 -2.5938 -2.5933 -2.5930 -2.5929 -1.9293 -1.9293 -1.8950 -1.8948 -1.8946 -1.8937 5.2856 5.2857 5.8282 5.8286 6.1135 6.1139 6.1745 6.1748 11.0484 11.0494 11.1298 11.1321 11.1368 11.1376 k = 0.0069 0.0040 0.0113 ( 7391 PWs) bands (ev): -39.5165 -39.5165 -4.4361 -4.4361 -2.5935 -2.5933 -2.5932 -2.5931 -1.9294 -1.9294 -1.8947 -1.8945 -1.8944 -1.8941 5.3553 5.3553 5.8058 5.8059 6.1153 6.1155 6.1307 6.1308 11.0521 11.0522 11.1330 11.1341 11.1347 11.1356 k = 0.0000 0.0000 0.0000 ( 7391 PWs) bands (ev): -39.5165 -39.5165 -4.4369 -4.4369 -2.5933 -2.5933 -2.5933 -2.5933 -1.9295 -1.9295 -1.8944 -1.8944 -1.8944 -1.8944 5.3824 5.3824 5.7946 5.7946 6.1160 6.1160 6.1160 6.1160 11.0532 11.0532 11.1345 11.1345 11.1345 11.1345 k = 0.0000 0.0000 0.0000 ( 7391 PWs) bands (ev): -39.5165 -39.5165 -4.4369 -4.4369 -2.5933 -2.5933 -2.5933 -2.5933 -1.9295 -1.9295 -1.8944 -1.8944 -1.8944 -1.8944 5.3824 5.3824 5.7946 5.7946 6.1160 6.1160 6.1160 6.1160 11.0532 11.0532 11.1345 11.1345 11.1345 11.1345 k = 0.0114 0.0066 0.0046 ( 7391 PWs) bands (ev): -39.5165 -39.5165 -4.4361 -4.4361 -2.5935 -2.5932 -2.5932 -2.5930 -1.9294 -1.9294 -1.8947 -1.8945 -1.8945 -1.8941 5.3552 5.3552 5.8060 5.8060 6.1159 6.1160 6.1302 6.1302 11.0522 11.0522 11.1335 11.1344 11.1344 11.1353 k = 0.0227 0.0131 0.0093 ( 7391 PWs) bands (ev): -39.5165 -39.5165 -4.4337 -4.4337 -2.5939 -2.5931 -2.5931 -2.5929 -1.9293 -1.9293 -1.8949 -1.8948 -1.8948 -1.8937 5.2848 5.2848 5.8295 5.8295 6.1157 6.1160 6.1722 6.1722 11.0491 11.0491 11.1321 11.1340 11.1340 11.1357 k = 0.0341 0.0197 0.0139 ( 7379 PWs) bands (ev): -39.5165 -39.5165 -4.4296 -4.4296 -2.5942 -2.5930 -2.5930 -2.5927 -1.9290 -1.9290 -1.8952 -1.8952 -1.8951 -1.8933 5.1894 5.1894 5.8510 5.8510 6.1154 6.1159 6.2380 6.2380 11.0438 11.0438 11.1303 11.1332 11.1332 11.1357 k = 0.0455 0.0262 0.0186 ( 7369 PWs) bands (ev): -39.5165 -39.5165 -4.4239 -4.4239 -2.5946 -2.5927 -2.5927 -2.5927 -1.9287 -1.9287 -1.8959 -1.8959 -1.8953 -1.8928 5.0803 5.0803 5.8662 5.8662 6.1150 6.1157 6.3206 6.3206 11.0360 11.0360 11.1277 11.1317 11.1317 11.1348 k = 0.0568 0.0328 0.0232 ( 7357 PWs) bands (ev): -39.5165 -39.5165 -4.4167 -4.4167 -2.5951 -2.5927 -2.5924 -2.5924 -1.9282 -1.9282 -1.8967 -1.8967 -1.8953 -1.8923 4.9634 4.9634 5.8763 5.8763 6.1146 6.1155 6.4131 6.4131 11.0255 11.0255 11.1238 11.1291 11.1291 11.1327 k = 0.0682 0.0394 0.0278 ( 7339 PWs) bands (ev): -39.5165 -39.5165 -4.4078 -4.4078 -2.5956 -2.5927 -2.5920 -2.5920 -1.9277 -1.9277 -1.8977 -1.8977 -1.8954 -1.8918 4.8415 4.8415 5.8833 5.8833 6.1142 6.1152 6.5105 6.5105 11.0119 11.0119 11.1181 11.1251 11.1251 11.1286 k = 0.0795 0.0459 0.0325 ( 7330 PWs) bands (ev): -39.5165 -39.5165 -4.3974 -4.3974 -2.5961 -2.5928 -2.5916 -2.5916 -1.9271 -1.9271 -1.8988 -1.8988 -1.8954 -1.8913 4.7165 4.7165 5.8883 5.8883 6.1138 6.1150 6.6099 6.6099 10.9947 10.9947 11.1100 11.1192 11.1192 11.1220 k = 0.0909 0.0525 0.0371 ( 7330 PWs) bands (ev): -39.5165 -39.5165 -4.3854 -4.3854 -2.5967 -2.5929 -2.5911 -2.5911 -1.9264 -1.9264 -1.9000 -1.9000 -1.8953 -1.8907 4.5894 4.5894 5.8922 5.8922 6.1134 6.1147 6.7095 6.7095 10.9736 10.9736 11.0987 11.1109 11.1109 11.1121 k = 0.1023 0.0590 0.0418 ( 7330 PWs) bands (ev): -39.5165 -39.5165 -4.3720 -4.3720 -2.5973 -2.5931 -2.5905 -2.5905 -1.9258 -1.9258 -1.9014 -1.9014 -1.8952 -1.8900 4.4611 4.4611 5.8955 5.8955 6.1131 6.1146 6.8081 6.8081 10.9480 10.9480 11.0834 11.0981 11.0999 11.0999 k = 0.1136 0.0656 0.0464 ( 7327 PWs) bands (ev): -39.5165 -39.5165 -4.3570 -4.3570 -2.5979 -2.5934 -2.5900 -2.5900 -1.9251 -1.9251 -1.9028 -1.9028 -1.8950 -1.8894 4.3321 4.3321 5.8984 5.8984 6.1128 6.1145 6.9050 6.9050 10.9176 10.9176 11.0636 11.0793 11.0858 11.0858 k = 0.1250 0.0722 0.0510 ( 7339 PWs) bands (ev): -39.5165 -39.5165 -4.3407 -4.3407 -2.5986 -2.5937 -2.5893 -2.5893 -1.9245 -1.9245 -1.9042 -1.9042 -1.8947 -1.8887 4.2027 4.2027 5.9013 5.9013 6.1127 6.1145 6.9996 6.9996 10.8823 10.8823 11.0386 11.0551 11.0683 11.0683 k = 0.1364 0.0787 0.0557 ( 7351 PWs) bands (ev): -39.5165 -39.5165 -4.3229 -4.3229 -2.5993 -2.5941 -2.5886 -2.5886 -1.9241 -1.9241 -1.9055 -1.9055 -1.8944 -1.8879 4.0735 4.0735 5.9041 5.9041 6.1127 6.1146 7.0916 7.0916 10.8419 10.8419 11.0080 11.0249 11.0473 11.0473 k = 0.1477 0.0853 0.0603 ( 7351 PWs) bands (ev): -39.5165 -39.5165 -4.3038 -4.3038 -2.6001 -2.5946 -2.5879 -2.5879 -1.9239 -1.9239 -1.9066 -1.9066 -1.8940 -1.8872 3.9446 3.9446 5.9070 5.9070 6.1129 6.1150 7.1806 7.1806 10.7964 10.7964 10.9715 10.9886 11.0230 11.0230 k = 0.1591 0.0919 0.0649 ( 7345 PWs) bands (ev): -39.5165 -39.5165 -4.2833 -4.2833 -2.6008 -2.5951 -2.5872 -2.5872 -1.9240 -1.9240 -1.9074 -1.9074 -1.8936 -1.8864 3.8165 3.8165 5.9100 5.9100 6.1134 6.1155 7.2665 7.2665 10.7460 10.7460 10.9291 10.9462 10.9954 10.9954 k = 0.1705 0.0984 0.0696 ( 7345 PWs) bands (ev): -39.5165 -39.5165 -4.2617 -4.2617 -2.6017 -2.5957 -2.5865 -2.5865 -1.9246 -1.9246 -1.9079 -1.9079 -1.8931 -1.8856 3.6893 3.6893 5.9133 5.9133 6.1140 6.1163 7.3492 7.3492 10.6911 10.6911 10.8811 10.8979 10.9648 10.9648 k = 0.1818 0.1050 0.0742 ( 7330 PWs) bands (ev): -39.5164 -39.5164 -4.2388 -4.2388 -2.6025 -2.5963 -2.5857 -2.5857 -1.9257 -1.9257 -1.9078 -1.9078 -1.8925 -1.8847 3.5633 3.5633 5.9168 5.9168 6.1150 6.1174 7.4285 7.4285 10.6322 10.6322 10.8279 10.8442 10.9317 10.9317 k = 0.1932 0.1115 0.0789 ( 7348 PWs) bands (ev): -39.5164 -39.5164 -4.2149 -4.2149 -2.6034 -2.5970 -2.5849 -2.5849 -1.9273 -1.9273 -1.9073 -1.9073 -1.8918 -1.8838 3.4388 3.4388 5.9206 5.9206 6.1162 6.1187 7.5044 7.5044 10.5698 10.5698 10.7702 10.7858 10.8965 10.8965 k = 0.2045 0.1181 0.0835 ( 7348 PWs) bands (ev): -39.5164 -39.5164 -4.1899 -4.1899 -2.6042 -2.5977 -2.5841 -2.5841 -1.9292 -1.9292 -1.9065 -1.9065 -1.8911 -1.8829 3.3159 3.3159 5.9247 5.9247 6.1178 6.1204 7.5769 7.5769 10.5045 10.5045 10.7086 10.7234 10.8596 10.8596 k = 0.2159 0.1247 0.0881 ( 7339 PWs) bands (ev): -39.5164 -39.5164 -4.1640 -4.1640 -2.6051 -2.5985 -2.5834 -2.5834 -1.9313 -1.9313 -1.9055 -1.9055 -1.8903 -1.8820 3.1950 3.1950 5.9291 5.9291 6.1197 6.1224 7.6458 7.6458 10.4370 10.4370 10.6439 10.6578 10.8214 10.8214 k = 0.2273 0.1312 0.0928 ( 7309 PWs) bands (ev): -39.5164 -39.5164 -4.1372 -4.1372 -2.6061 -2.5994 -2.5826 -2.5826 -1.9337 -1.9337 -1.9043 -1.9043 -1.8895 -1.8811 3.0761 3.0761 5.9338 5.9338 6.1220 6.1247 7.7112 7.7112 10.3679 10.3679 10.5768 10.5898 10.7825 10.7825 k = 0.2386 0.1378 0.0974 ( 7315 PWs) bands (ev): -39.5164 -39.5164 -4.1097 -4.1097 -2.6070 -2.6003 -2.5819 -2.5819 -1.9362 -1.9362 -1.9030 -1.9030 -1.8886 -1.8802 2.9595 2.9595 5.9388 5.9388 6.1246 6.1273 7.7732 7.7732 10.2978 10.2978 10.5080 10.5201 10.7433 10.7433 k = 0.2500 0.1443 0.1021 ( 7315 PWs) bands (ev): -39.5164 -39.5164 -4.0816 -4.0816 -2.6079 -2.6012 -2.5812 -2.5812 -1.9388 -1.9388 -1.9016 -1.9016 -1.8877 -1.8792 2.8455 2.8455 5.9442 5.9442 6.1275 6.1303 7.8317 7.8317 10.2272 10.2272 10.4383 10.4495 10.7041 10.7041 k = 0.2614 0.1509 0.1067 ( 7303 PWs) bands (ev): -39.5164 -39.5164 -4.0529 -4.0529 -2.6089 -2.6022 -2.5805 -2.5805 -1.9414 -1.9414 -1.9002 -1.9002 -1.8867 -1.8783 2.7342 2.7342 5.9498 5.9498 6.1308 6.1337 7.8867 7.8867 10.1568 10.1568 10.3683 10.3785 10.6654 10.6654 k = 0.2727 0.1575 0.1113 ( 7321 PWs) bands (ev): -39.5164 -39.5164 -4.0238 -4.0238 -2.6098 -2.6032 -2.5798 -2.5798 -1.9441 -1.9441 -1.8988 -1.8988 -1.8857 -1.8773 2.6259 2.6259 5.9558 5.9558 6.1344 6.1373 7.9384 7.9384 10.0869 10.0869 10.2985 10.3079 10.6274 10.6274 k = 0.2841 0.1640 0.1160 ( 7324 PWs) bands (ev): -39.5164 -39.5164 -3.9944 -3.9944 -2.6107 -2.6042 -2.5792 -2.5792 -1.9467 -1.9467 -1.8973 -1.8973 -1.8846 -1.8764 2.5208 2.5208 5.9619 5.9619 6.1384 6.1412 7.9868 7.9868 10.0180 10.0180 10.2294 10.2379 10.5904 10.5904 k = 0.2955 0.1706 0.1206 ( 7324 PWs) bands (ev): -39.5164 -39.5164 -3.9649 -3.9649 -2.6116 -2.6053 -2.5786 -2.5786 -1.9493 -1.9493 -1.8959 -1.8959 -1.8835 -1.8755 2.4191 2.4191 5.9684 5.9684 6.1426 6.1455 8.0318 8.0318 9.9506 9.9506 10.1615 10.1693 10.5547 10.5547 k = 0.3068 0.1771 0.1253 ( 7327 PWs) bands (ev): -39.5164 -39.5164 -3.9355 -3.9355 -2.6125 -2.6063 -2.5780 -2.5780 -1.9519 -1.9519 -1.8945 -1.8945 -1.8824 -1.8745 2.3210 2.3210 5.9750 5.9750 6.1471 6.1499 8.0737 8.0737 9.8849 9.8849 10.0952 10.1023 10.5204 10.5204 k = 0.3182 0.1837 0.1299 ( 7318 PWs) bands (ev): -39.5163 -39.5163 -3.9062 -3.9062 -2.6134 -2.6074 -2.5775 -2.5775 -1.9545 -1.9545 -1.8932 -1.8932 -1.8813 -1.8737 2.2268 2.2268 5.9817 5.9817 6.1518 6.1546 8.1123 8.1123 9.8214 9.8214 10.0309 10.0373 10.4878 10.4878 k = 0.3295 0.1903 0.1345 ( 7309 PWs) bands (ev): -39.5163 -39.5163 -3.8773 -3.8773 -2.6142 -2.6084 -2.5771 -2.5771 -1.9570 -1.9570 -1.8919 -1.8919 -1.8801 -1.8728 2.1367 2.1367 5.9886 5.9886 6.1567 6.1594 8.1479 8.1479 9.7603 9.7603 9.9689 9.9747 10.4570 10.4570 k = 0.3409 0.1968 0.1392 ( 7318 PWs) bands (ev): -39.5163 -39.5163 -3.8490 -3.8490 -2.6150 -2.6095 -2.5767 -2.5767 -1.9594 -1.9594 -1.8907 -1.8907 -1.8790 -1.8720 2.0508 2.0508 5.9955 5.9955 6.1618 6.1644 8.1805 8.1805 9.7020 9.7020 9.9095 9.9147 10.4280 10.4280 k = 0.3523 0.2034 0.1438 ( 7330 PWs) bands (ev): -39.5163 -39.5163 -3.8214 -3.8214 -2.6158 -2.6105 -2.5763 -2.5763 -1.9617 -1.9617 -1.8895 -1.8895 -1.8779 -1.8712 1.9696 1.9696 6.0023 6.0023 6.1668 6.1694 8.2102 8.2102 9.6466 9.6466 9.8531 9.8577 10.4010 10.4010 k = 0.3636 0.2099 0.1485 ( 7327 PWs) bands (ev): -39.5163 -39.5163 -3.7947 -3.7947 -2.6165 -2.6116 -2.5760 -2.5760 -1.9638 -1.9638 -1.8884 -1.8884 -1.8768 -1.8705 1.8931 1.8931 6.0091 6.0091 6.1720 6.1744 8.2371 8.2371 9.5945 9.5945 9.7998 9.8039 10.3761 10.3761 k = 0.3750 0.2165 0.1531 ( 7327 PWs) bands (ev): -39.5163 -39.5163 -3.7691 -3.7691 -2.6172 -2.6125 -2.5757 -2.5757 -1.9659 -1.9659 -1.8874 -1.8874 -1.8757 -1.8699 1.8217 1.8217 6.0157 6.0157 6.1770 6.1793 8.2612 8.2612 9.5458 9.5458 9.7498 9.7535 10.3533 10.3533 k = 0.3864 0.2231 0.1577 ( 7321 PWs) bands (ev): -39.5163 -39.5163 -3.7449 -3.7449 -2.6178 -2.6135 -2.5755 -2.5755 -1.9678 -1.9678 -1.8865 -1.8865 -1.8747 -1.8693 1.7555 1.7555 6.0220 6.0220 6.1820 6.1841 8.2827 8.2827 9.5007 9.5007 9.7035 9.7067 10.3325 10.3325 k = 0.3977 0.2296 0.1624 ( 7318 PWs) bands (ev): -39.5163 -39.5163 -3.7221 -3.7221 -2.6183 -2.6144 -2.5753 -2.5753 -1.9696 -1.9696 -1.8857 -1.8857 -1.8737 -1.8687 1.6948 1.6948 6.0281 6.0281 6.1867 6.1887 8.3017 8.3017 9.4594 9.4594 9.6610 9.6638 10.3138 10.3138 k = 0.4091 0.2362 0.1670 ( 7315 PWs) bands (ev): -39.5163 -39.5163 -3.7012 -3.7012 -2.6188 -2.6152 -2.5752 -2.5752 -1.9713 -1.9713 -1.8850 -1.8850 -1.8727 -1.8683 1.6398 1.6398 6.0337 6.0337 6.1912 6.1930 8.3183 8.3183 9.4221 9.4221 9.6225 9.6249 10.2972 10.2972 k = 0.4205 0.2427 0.1716 ( 7309 PWs) bands (ev): -39.5163 -39.5163 -3.6821 -3.6821 -2.6192 -2.6160 -2.5751 -2.5751 -1.9727 -1.9727 -1.8844 -1.8844 -1.8719 -1.8679 1.5907 1.5907 6.0389 6.0389 6.1954 6.1970 8.3326 8.3326 9.3889 9.3889 9.5881 9.5902 10.2827 10.2827 k = 0.4318 0.2493 0.1763 ( 7309 PWs) bands (ev): -39.5163 -39.5163 -3.6652 -3.6652 -2.6195 -2.6168 -2.5750 -2.5750 -1.9740 -1.9740 -1.8838 -1.8838 -1.8710 -1.8676 1.5477 1.5477 6.0436 6.0436 6.1992 6.2006 8.3447 8.3447 9.3599 9.3599 9.5580 9.5597 10.2702 10.2702 k = 0.4432 0.2559 0.1809 ( 7294 PWs) bands (ev): -39.5163 -39.5163 -3.6505 -3.6505 -2.6197 -2.6174 -2.5749 -2.5749 -1.9751 -1.9751 -1.8833 -1.8833 -1.8703 -1.8674 1.5111 1.5111 6.0477 6.0477 6.2025 6.2037 8.3547 8.3547 9.3352 9.3352 9.5324 9.5338 10.2596 10.2596 k = 0.4545 0.2624 0.1856 ( 7318 PWs) bands (ev): -39.5163 -39.5163 -3.6383 -3.6383 -2.6199 -2.6180 -2.5749 -2.5749 -1.9761 -1.9761 -1.8830 -1.8830 -1.8696 -1.8673 1.4808 1.4808 6.0511 6.0511 6.2053 6.2063 8.3627 8.3627 9.3149 9.3149 9.5113 9.5123 10.2511 10.2511 k = 0.4659 0.2690 0.1902 ( 7327 PWs) bands (ev): -39.5163 -39.5163 -3.6286 -3.6286 -2.6199 -2.6186 -2.5749 -2.5749 -1.9768 -1.9768 -1.8827 -1.8827 -1.8690 -1.8672 1.4571 1.4571 6.0538 6.0538 6.2076 6.2083 8.3688 8.3688 9.2990 9.2990 9.4947 9.4956 10.2445 10.2445 k = 0.4773 0.2756 0.1948 ( 7315 PWs) bands (ev): -39.5163 -39.5163 -3.6217 -3.6217 -2.6199 -2.6190 -2.5748 -2.5748 -1.9773 -1.9773 -1.8825 -1.8825 -1.8685 -1.8673 1.4401 1.4401 6.0558 6.0558 6.2093 6.2098 8.3732 8.3732 9.2877 9.2877 9.4829 9.4835 10.2398 10.2398 k = 0.4886 0.2821 0.1995 ( 7321 PWs) bands (ev): -39.5163 -39.5163 -3.6174 -3.6174 -2.6198 -2.6194 -2.5748 -2.5748 -1.9776 -1.9776 -1.8824 -1.8824 -1.8680 -1.8675 1.4299 1.4299 6.0570 6.0570 6.2104 6.2106 8.3757 8.3757 9.2808 9.2808 9.4759 9.4762 10.2370 10.2370 k = 0.5000 0.2887 0.2041 ( 7336 PWs) bands (ev): -39.5163 -39.5163 -3.6160 -3.6160 -2.6196 -2.6196 -2.5748 -2.5748 -1.9777 -1.9777 -1.8823 -1.8823 -1.8677 -1.8677 1.4265 1.4265 6.0574 6.0574 6.2108 6.2108 8.3766 8.3766 9.2786 9.2786 9.4736 9.4736 10.2360 10.2360 k = 0.5000 0.2887 0.2041 ( 7336 PWs) bands (ev): -39.5163 -39.5163 -3.6160 -3.6160 -2.6196 -2.6196 -2.5748 -2.5748 -1.9777 -1.9777 -1.8823 -1.8823 -1.8677 -1.8677 1.4265 1.4265 6.0574 6.0574 6.2108 6.2108 8.3766 8.3766 9.2786 9.2786 9.4736 9.4736 10.2360 10.2360 k = 0.5040 0.2770 0.2107 ( 7332 PWs) bands (ev): -39.5163 -39.5163 -3.6167 -3.6164 -2.6192 -2.6192 -2.5749 -2.5740 -1.9776 -1.9771 -1.8823 -1.8822 -1.8674 -1.8674 1.4276 1.4277 6.0503 6.0505 6.2032 6.2032 8.3815 8.3889 9.2666 9.2785 9.4651 9.4659 10.2582 10.2632 k = 0.5081 0.2654 0.2173 ( 7316 PWs) bands (ev): -39.5163 -39.5163 -3.6183 -3.6177 -2.6181 -2.6181 -2.5744 -2.5725 -1.9766 -1.9758 -1.8822 -1.8819 -1.8666 -1.8666 1.4311 1.4312 6.0285 6.0290 6.1817 6.1818 8.4022 8.4175 9.2361 9.2620 9.4509 9.4555 10.3242 10.3327 k = 0.5121 0.2538 0.2239 ( 7312 PWs) bands (ev): -39.5163 -39.5163 -3.6210 -3.6200 -2.6163 -2.6163 -2.5731 -2.5703 -1.9750 -1.9737 -1.8819 -1.8816 -1.8652 -1.8651 1.4370 1.4371 5.9905 5.9909 6.1502 6.1504 8.4351 8.4594 9.1819 9.2212 9.4532 9.4612 10.4213 10.4318 k = 0.5161 0.2421 0.2305 ( 7312 PWs) bands (ev): -39.5163 -39.5163 -3.6245 -3.6233 -2.6141 -2.6140 -2.5709 -2.5672 -1.9726 -1.9709 -1.8815 -1.8811 -1.8631 -1.8628 1.4452 1.4454 5.9346 5.9348 6.1128 6.1133 8.4738 8.5088 9.1137 9.1645 9.4777 9.4867 10.5386 10.5502 k = 0.5202 0.2305 0.2370 ( 7306 PWs) bands (ev): -39.5163 -39.5163 -3.6289 -3.6274 -2.6115 -2.6115 -2.5678 -2.5631 -1.9697 -1.9675 -1.8810 -1.8806 -1.8602 -1.8598 1.4557 1.4560 5.8612 5.8614 6.0724 6.0732 8.5080 8.5548 9.0493 9.1113 9.5193 9.5281 10.6687 10.6808 k = 0.5242 0.2188 0.2436 ( 7311 PWs) bands (ev): -39.5163 -39.5163 -3.6342 -3.6323 -2.6088 -2.6088 -2.5636 -2.5581 -1.9662 -1.9636 -1.8805 -1.8801 -1.8565 -1.8558 1.4686 1.4689 5.7727 5.7735 6.0296 6.0308 8.5231 8.5784 9.0119 9.0813 9.5738 9.5820 10.8071 10.8196 k = 0.5282 0.2072 0.2502 ( 7311 PWs) bands (ev): -39.5163 -39.5163 -3.6401 -3.6380 -2.6063 -2.6062 -2.5583 -2.5519 -1.9623 -1.9594 -1.8799 -1.8795 -1.8518 -1.8508 1.4839 1.4843 5.6726 5.6740 5.9844 5.9860 8.5060 8.5593 9.0232 9.0894 9.6386 9.6464 10.9510 10.9639 k = 0.5323 0.1956 0.2568 ( 7319 PWs) bands (ev): -39.5163 -39.5163 -3.6468 -3.6444 -2.6040 -2.6037 -2.5519 -2.5447 -1.9582 -1.9550 -1.8792 -1.8788 -1.8460 -1.8446 1.5015 1.5020 5.5636 5.5656 5.9367 5.9386 8.4561 8.4997 9.0810 9.1363 9.7125 9.7198 11.0983 11.1115 k = 0.5363 0.1839 0.2634 ( 7317 PWs) bands (ev): -39.5163 -39.5163 -3.6539 -3.6513 -2.6019 -2.6014 -2.5446 -2.5365 -1.9539 -1.9504 -1.8786 -1.8781 -1.8390 -1.8371 1.5216 1.5222 5.4481 5.4507 5.8866 5.8888 8.3836 8.4171 9.1674 9.2116 9.7942 9.8011 11.2474 11.2610 k = 0.5403 0.1723 0.2700 ( 7317 PWs) bands (ev): -39.5163 -39.5162 -3.6616 -3.6587 -2.6001 -2.5993 -2.5363 -2.5275 -1.9496 -1.9460 -1.8778 -1.8772 -1.8307 -1.8282 1.5440 1.5447 5.3280 5.3311 5.8344 5.8368 8.2984 8.3241 9.2694 9.3048 9.8829 9.8895 11.3968 11.4112 k = 0.5444 0.1606 0.2766 ( 7322 PWs) bands (ev): -39.5163 -39.5162 -3.6697 -3.6665 -2.5985 -2.5973 -2.5274 -2.5179 -1.9454 -1.9418 -1.8770 -1.8763 -1.8210 -1.8179 1.5688 1.5697 5.2045 5.2082 5.7804 5.7830 8.2067 8.2268 9.3801 9.4090 9.9777 9.9840 11.5454 11.5607 k = 0.5484 0.1490 0.2831 ( 7326 PWs) bands (ev): -39.5163 -39.5162 -3.6781 -3.6746 -2.5970 -2.5956 -2.5181 -2.5077 -1.9414 -1.9378 -1.8761 -1.8753 -1.8099 -1.8062 1.5961 1.5971 5.0790 5.0831 5.7251 5.7278 8.1120 8.1279 9.4963 9.5201 10.0779 10.0840 11.6920 11.7083 k = 0.5524 0.1374 0.2897 ( 7324 PWs) bands (ev): -39.5162 -39.5162 -3.6867 -3.6830 -2.5956 -2.5939 -2.5084 -2.4973 -1.9376 -1.9342 -1.8752 -1.8741 -1.7975 -1.7930 1.6257 1.6269 4.9524 4.9570 5.6687 5.6716 8.0162 8.0290 9.6158 9.6358 10.1829 10.1886 11.8353 11.8529 k = 0.5565 0.1257 0.2963 ( 7321 PWs) bands (ev): -39.5162 -39.5162 -3.6954 -3.6915 -2.5943 -2.5924 -2.4985 -2.4866 -1.9341 -1.9309 -1.8742 -1.8728 -1.7838 -1.7784 1.6578 1.6591 4.8254 4.8304 5.6118 5.6147 7.9205 7.9309 9.7374 9.7542 10.2919 10.2974 11.9742 11.9933 k = 0.5605 0.1141 0.3029 ( 7317 PWs) bands (ev): -39.5162 -39.5162 -3.7043 -3.7002 -2.5931 -2.5909 -2.4886 -2.4760 -1.9309 -1.9280 -1.8731 -1.8714 -1.7687 -1.7625 1.6923 1.6938 4.6989 4.7043 5.5547 5.5577 7.8255 7.8341 9.8600 9.8743 10.4044 10.4096 12.1073 12.1282 k = 0.5645 0.1024 0.3095 ( 7313 PWs) bands (ev): -39.5162 -39.5162 -3.7132 -3.7088 -2.5919 -2.5895 -2.4787 -2.4653 -1.9279 -1.9255 -1.8719 -1.8698 -1.7526 -1.7455 1.7292 1.7309 4.5734 4.5792 5.4976 5.5007 7.7316 7.7387 9.9829 9.9952 10.5197 10.5247 12.2335 12.2562 k = 0.5685 0.0908 0.3161 ( 7315 PWs) bands (ev): -39.5162 -39.5162 -3.7221 -3.7175 -2.5908 -2.5882 -2.4690 -2.4549 -1.9253 -1.9232 -1.8706 -1.8682 -1.7355 -1.7276 1.7684 1.7704 4.4495 4.4557 5.4409 5.4440 7.6391 7.6451 10.1054 10.1159 10.6372 10.6419 12.3514 12.3762 k = 0.5726 0.0792 0.3226 ( 7312 PWs) bands (ev): -39.5162 -39.5162 -3.7308 -3.7261 -2.5897 -2.5870 -2.4595 -2.4447 -1.9228 -1.9212 -1.8692 -1.8664 -1.7175 -1.7088 1.8100 1.8123 4.3278 4.3343 5.3848 5.3880 7.5482 7.5532 10.2268 10.2359 10.7563 10.7607 12.4598 12.4865 k = 0.5766 0.0675 0.3292 ( 7318 PWs) bands (ev): -39.5162 -39.5162 -3.7395 -3.7346 -2.5886 -2.5858 -2.4503 -2.4349 -1.9206 -1.9195 -1.8677 -1.8645 -1.6989 -1.6894 1.8539 1.8565 4.2087 4.2156 5.3296 5.3328 7.4589 7.4631 10.3465 10.3545 10.8763 10.8804 12.5569 12.5855 k = 0.5806 0.0559 0.3358 ( 7315 PWs) bands (ev): -39.5162 -39.5162 -3.7480 -3.7430 -2.5876 -2.5846 -2.4415 -2.4255 -1.9186 -1.9180 -1.8662 -1.8626 -1.6799 -1.6696 1.9000 1.9029 4.0927 4.0999 5.2755 5.2787 7.3713 7.3749 10.4639 10.4708 10.9966 11.0004 12.6412 12.6711 k = 0.5847 0.0442 0.3424 ( 7312 PWs) bands (ev): -39.5162 -39.5162 -3.7563 -3.7512 -2.5866 -2.5836 -2.4331 -2.4165 -1.9168 -1.9166 -1.8645 -1.8606 -1.6605 -1.6495 1.9482 1.9514 3.9804 3.9879 5.2227 5.2259 7.2855 7.2887 10.5781 10.5842 11.1166 11.1201 12.7101 12.7406 k = 0.5887 0.0326 0.3490 ( 7312 PWs) bands (ev): -39.5162 -39.5162 -3.7644 -3.7592 -2.5856 -2.5825 -2.4252 -2.4080 -1.9154 -1.9151 -1.8629 -1.8586 -1.6411 -1.6295 1.9984 2.0020 3.8721 3.8801 5.1714 5.1746 7.2016 7.2043 10.6883 10.6937 11.2353 11.2386 12.7611 12.7905 k = 0.5927 0.0210 0.3556 ( 7310 PWs) bands (ev): -39.5162 -39.5162 -3.7722 -3.7669 -2.5847 -2.5816 -2.4176 -2.4001 -1.9143 -1.9136 -1.8611 -1.8566 -1.6218 -1.6096 2.0503 2.0544 3.7686 3.7769 5.1217 5.1248 7.1194 7.1218 10.7936 10.7984 11.3522 11.3552 12.7914 12.8176 k = 0.5968 0.0093 0.3622 ( 7318 PWs) bands (ev): -39.5162 -39.5162 -3.7798 -3.7745 -2.5837 -2.5806 -2.4106 -2.3927 -1.9133 -1.9122 -1.8594 -1.8545 -1.6030 -1.5903 2.1038 2.1084 3.6702 3.6790 5.0737 5.0768 7.0392 7.0413 10.8930 10.8973 11.4663 11.4691 12.8001 12.8214 k = 0.6008-0.0023 0.3687 ( 7309 PWs) bands (ev): -39.5162 -39.5162 -3.7872 -3.7818 -2.5829 -2.5798 -2.4041 -2.3859 -1.9123 -1.9109 -1.8576 -1.8525 -1.5847 -1.5715 2.1584 2.1636 3.5778 3.5871 5.0276 5.0307 6.9608 6.9627 10.9852 10.9892 11.5769 11.5794 12.7898 12.8056 k = 0.6048-0.0140 0.3753 ( 7307 PWs) bands (ev): -39.5162 -39.5162 -3.7942 -3.7888 -2.5820 -2.5790 -2.3981 -2.3796 -1.9115 -1.9097 -1.8558 -1.8505 -1.5672 -1.5537 2.2137 2.2195 3.4921 3.5019 4.9835 4.9865 6.8843 6.8860 11.0690 11.0727 11.6830 11.6854 12.7662 12.7771 k = 0.6089-0.0256 0.3819 ( 7309 PWs) bands (ev): -39.5162 -39.5162 -3.8010 -3.7956 -2.5812 -2.5782 -2.3926 -2.3740 -1.9107 -1.9086 -1.8541 -1.8485 -1.5507 -1.5371 2.2689 2.2755 3.4141 3.4245 4.9415 4.9444 6.8097 6.8113 11.1432 11.1468 11.7838 11.7861 12.7359 12.7432 k = 0.6129-0.0372 0.3885 ( 7319 PWs) bands (ev): -39.5162 -39.5162 -3.8075 -3.8021 -2.5805 -2.5775 -2.3877 -2.3690 -1.9099 -1.9076 -1.8524 -1.8467 -1.5356 -1.5217 2.3231 2.3304 3.3451 3.3562 4.9016 4.9045 6.7371 6.7386 11.2065 11.2100 11.8784 11.8806 12.7042 12.7090 k = 0.6169-0.0489 0.3951 ( 7314 PWs) bands (ev): -39.5162 -39.5162 -3.8138 -3.8084 -2.5797 -2.5769 -2.3833 -2.3647 -1.9092 -1.9067 -1.8507 -1.8449 -1.5219 -1.5079 2.3750 2.3831 3.2865 3.2983 4.8641 4.8669 6.6665 6.6679 11.2580 11.2615 11.9661 11.9684 12.6749 12.6783 k = 0.6210-0.0605 0.4017 ( 7308 PWs) bands (ev): -39.5162 -39.5162 -3.8198 -3.8145 -2.5791 -2.5763 -2.3795 -2.3609 -1.9085 -1.9058 -1.8491 -1.8432 -1.5098 -1.4959 2.4227 2.4316 3.2406 3.2530 4.8288 4.8316 6.5980 6.5992 11.2970 11.3006 12.0463 12.0486 12.6501 12.6530 k = 0.6250-0.0722 0.4082 ( 7310 PWs) bands (ev): -39.5162 -39.5162 -3.8256 -3.8203 -2.5785 -2.5758 -2.3762 -2.3578 -1.9078 -1.9050 -1.8475 -1.8416 -1.4997 -1.4859 2.4642 2.4737 3.2096 3.2225 4.7960 4.7987 6.5315 6.5327 11.3235 11.3272 12.1185 12.1209 12.6307 12.6338 k = 0.6250-0.0722 0.4082 ( 7310 PWs) bands (ev): -39.5162 -39.5162 -3.8256 -3.8203 -2.5785 -2.5758 -2.3762 -2.3578 -1.9078 -1.9050 -1.8475 -1.8416 -1.4997 -1.4859 2.4642 2.4737 3.2096 3.2225 4.7960 4.7987 6.5315 6.5327 11.3235 11.3272 12.1185 12.1209 12.6307 12.6338 k = 0.6181-0.0682 0.4196 ( 7306 PWs) bands (ev): -39.5162 -39.5162 -3.8255 -3.8202 -2.5785 -2.5758 -2.3762 -2.3578 -1.9078 -1.9050 -1.8476 -1.8417 -1.4994 -1.4856 2.4654 2.4749 3.2104 3.2234 4.7839 4.7868 6.5455 6.5468 11.3110 11.3146 12.0965 12.1002 12.6653 12.6686 k = 0.6111-0.0642 0.4309 ( 7305 PWs) bands (ev): -39.5162 -39.5162 -3.8253 -3.8200 -2.5785 -2.5758 -2.3762 -2.3577 -1.9076 -1.9048 -1.8479 -1.8422 -1.4988 -1.4848 2.4691 2.4786 3.2128 3.2258 4.7490 4.7522 6.5864 6.5878 11.2729 11.2764 12.0481 12.0535 12.7531 12.7564 k = 0.6042-0.0601 0.4423 ( 7311 PWs) bands (ev): -39.5162 -39.5162 -3.8250 -3.8195 -2.5786 -2.5759 -2.3762 -2.3576 -1.9072 -1.9046 -1.8483 -1.8428 -1.4976 -1.4836 2.4751 2.4846 3.2170 3.2299 4.6943 4.6981 6.6509 6.6525 11.2091 11.2123 11.9988 12.0053 12.8690 12.8720 k = 0.5972-0.0561 0.4536 ( 7309 PWs) bands (ev): -39.5162 -39.5162 -3.8245 -3.8190 -2.5787 -2.5760 -2.3761 -2.3575 -1.9068 -1.9044 -1.8490 -1.8438 -1.4961 -1.4819 2.4835 2.4929 3.2227 3.2356 4.6241 4.6285 6.7348 6.7366 11.1213 11.1242 11.9612 11.9689 12.9973 12.9997 k = 0.5903-0.0521 0.4649 ( 7299 PWs) bands (ev): -39.5162 -39.5162 -3.8239 -3.8183 -2.5788 -2.5761 -2.3761 -2.3573 -1.9062 -1.9040 -1.8497 -1.8449 -1.4942 -1.4798 2.4941 2.5035 3.2300 3.2429 4.5424 4.5476 6.8341 6.8359 11.0139 11.0164 11.9386 11.9472 13.1283 13.1300 k = 0.5833-0.0481 0.4763 ( 7310 PWs) bands (ev): -39.5162 -39.5162 -3.8233 -3.8174 -2.5789 -2.5762 -2.3760 -2.3571 -1.9056 -1.9036 -1.8506 -1.8463 -1.4920 -1.4773 2.5070 2.5163 3.2388 3.2517 4.4530 4.4589 6.9447 6.9465 10.8922 10.8944 11.9293 11.9392 13.2496 13.2539 k = 0.5764-0.0441 0.4876 ( 7314 PWs) bands (ev): -39.5162 -39.5162 -3.8225 -3.8165 -2.5790 -2.5764 -2.3759 -2.3568 -1.9048 -1.9032 -1.8515 -1.8478 -1.4895 -1.4745 2.5220 2.5312 3.2492 3.2620 4.3588 4.3656 7.0637 7.0654 10.7613 10.7634 11.9310 11.9422 13.3299 13.3475 k = 0.5694-0.0401 0.4990 ( 7312 PWs) bands (ev): -39.5162 -39.5162 -3.8217 -3.8155 -2.5792 -2.5766 -2.3758 -2.3565 -1.9041 -1.9026 -1.8525 -1.8493 -1.4868 -1.4716 2.5390 2.5481 3.2609 3.2738 4.2622 4.2699 7.1881 7.1896 10.6253 10.6274 11.9412 11.9540 13.3308 13.3663 k = 0.5625-0.0361 0.5103 ( 7314 PWs) bands (ev): -39.5162 -39.5162 -3.8208 -3.8144 -2.5793 -2.5768 -2.3757 -2.3562 -1.9033 -1.9020 -1.8536 -1.8510 -1.4840 -1.4684 2.5577 2.5666 3.2739 3.2869 4.1651 4.1740 7.3156 7.3169 10.4874 10.4895 11.9581 11.9727 13.2893 13.3328 k = 0.5556-0.0321 0.5217 ( 7308 PWs) bands (ev): -39.5162 -39.5162 -3.8199 -3.8133 -2.5794 -2.5770 -2.3756 -2.3559 -1.9026 -1.9013 -1.8546 -1.8527 -1.4811 -1.4652 2.5779 2.5866 3.2881 3.3013 4.0693 4.0797 7.4439 7.4451 10.3503 10.3525 11.9803 11.9971 13.2350 13.2831 k = 0.5486-0.0281 0.5330 ( 7309 PWs) bands (ev): -39.5162 -39.5162 -3.8190 -3.8122 -2.5796 -2.5771 -2.3754 -2.3555 -1.9020 -1.9006 -1.8556 -1.8543 -1.4782 -1.4620 2.5993 2.6076 3.3030 3.3168 3.9762 3.9885 7.5709 7.5718 10.2164 10.2186 12.0065 12.0259 13.1761 13.2282 k = 0.5417-0.0241 0.5443 ( 7309 PWs) bands (ev): -39.5162 -39.5162 -3.8181 -3.8112 -2.5796 -2.5773 -2.3752 -2.3551 -1.9014 -1.8998 -1.8566 -1.8558 -1.4754 -1.4589 2.6214 2.6292 3.3184 3.3331 3.8875 3.9022 7.6939 7.6946 10.0881 10.0904 12.0357 12.0580 13.1160 13.1720 k = 0.5347-0.0200 0.5557 ( 7306 PWs) bands (ev): -39.5162 -39.5162 -3.8173 -3.8102 -2.5797 -2.5775 -2.3751 -2.3548 -1.9009 -1.8991 -1.8576 -1.8570 -1.4728 -1.4561 2.6436 2.6507 3.3337 3.3498 3.8048 3.8227 7.8101 7.8104 9.9682 9.9706 12.0665 12.0923 13.0570 13.1171 k = 0.5278-0.0160 0.5670 ( 7300 PWs) bands (ev): -39.5162 -39.5162 -3.8166 -3.8093 -2.5798 -2.5777 -2.3749 -2.3545 -1.9005 -1.8985 -1.8586 -1.8580 -1.4705 -1.4535 2.6649 2.6712 3.3477 3.3664 3.7302 3.7523 7.9158 7.9159 9.8602 9.8625 12.0974 12.1271 13.0013 13.0658 k = 0.5208-0.0120 0.5784 ( 7292 PWs) bands (ev): -39.5162 -39.5162 -3.8159 -3.8086 -2.5798 -2.5778 -2.3748 -2.3542 -1.9002 -1.8979 -1.8595 -1.8586 -1.4685 -1.4513 2.6844 2.6896 3.3591 3.3816 3.6665 3.6940 8.0063 8.0065 9.7684 9.7705 12.1262 12.1602 12.9515 13.0207 k = 0.5139-0.0080 0.5897 ( 7288 PWs) bands (ev): -39.5162 -39.5162 -3.8154 -3.8081 -2.5798 -2.5780 -2.3746 -2.3540 -1.8999 -1.8976 -1.8602 -1.8591 -1.4670 -1.4497 2.7006 2.7044 3.3664 3.3934 3.6176 3.6510 8.0765 8.0768 9.6977 9.6994 12.1504 12.1885 12.9111 12.9847 k = 0.5069-0.0040 0.6010 ( 7288 PWs) bands (ev): -39.5162 -39.5162 -3.8151 -3.8077 -2.5799 -2.5780 -2.3745 -2.3538 -1.8998 -1.8973 -1.8606 -1.8593 -1.4660 -1.4486 2.7119 2.7140 3.3690 3.3998 3.5876 3.6257 8.1213 8.1215 9.6532 9.6542 12.1669 12.2082 12.8840 12.9611 k = 0.5000-0.0000 0.6124 ( 7312 PWs) bands (ev): -39.5162 -39.5162 -3.8150 -3.8076 -2.5799 -2.5781 -2.3745 -2.3538 -1.8997 -1.8973 -1.8608 -1.8594 -1.4657 -1.4482 2.7163 2.7171 3.3689 3.4009 3.5782 3.6179 8.1367 8.1367 9.6382 9.6386 12.1730 12.2155 12.8744 12.9527 k = 0.5000-0.0000 0.6124 ( 7312 PWs) bands (ev): -39.5162 -39.5162 -3.8150 -3.8076 -2.5799 -2.5781 -2.3745 -2.3538 -1.8997 -1.8973 -1.8608 -1.8594 -1.4657 -1.4482 2.7163 2.7171 3.3689 3.4009 3.5782 3.6179 8.1367 8.1367 9.6382 9.6386 12.1730 12.2155 12.8744 12.9527 k = 0.5000 0.0080 0.6010 ( 7286 PWs) bands (ev): -39.5162 -39.5162 -3.8147 -3.8073 -2.5799 -2.5780 -2.3748 -2.3540 -1.8998 -1.8973 -1.8608 -1.8595 -1.4668 -1.4494 2.7052 2.7080 3.3777 3.4107 3.5847 3.6246 8.1366 8.1370 9.6352 9.6368 12.1766 12.2194 12.8740 12.9524 k = 0.5000 0.0160 0.5897 ( 7286 PWs) bands (ev): -39.5162 -39.5162 -3.8138 -3.8064 -2.5801 -2.5780 -2.3756 -2.3549 -1.9001 -1.8974 -1.8611 -1.8596 -1.4701 -1.4528 2.6759 2.6807 3.4022 3.4371 3.6047 3.6450 8.1368 8.1376 9.6273 9.6304 12.1875 12.2310 12.8730 12.9514 k = 0.5000 0.0241 0.5784 ( 7296 PWs) bands (ev): -39.5162 -39.5162 -3.8124 -3.8050 -2.5804 -2.5781 -2.3769 -2.3563 -1.9006 -1.8975 -1.8614 -1.8598 -1.4755 -1.4584 2.6330 2.6391 3.4379 3.4739 3.6397 3.6793 8.1372 8.1385 9.6150 9.6195 12.2050 12.2499 12.8710 12.9495 k = 0.5000 0.0321 0.5670 ( 7296 PWs) bands (ev): -39.5162 -39.5162 -3.8103 -3.8030 -2.5808 -2.5781 -2.3788 -2.3583 -1.9013 -1.8977 -1.8619 -1.8600 -1.4831 -1.4662 2.5812 2.5879 3.4805 3.5153 3.6906 3.7276 8.1381 8.1397 9.5984 9.6042 12.2285 12.2752 12.8675 12.9461 k = 0.5000 0.0401 0.5557 ( 7308 PWs) bands (ev): -39.5162 -39.5162 -3.8077 -3.8005 -2.5813 -2.5782 -2.3812 -2.3609 -1.9021 -1.8981 -1.8625 -1.8604 -1.4926 -1.4760 2.5239 2.5307 3.5270 3.5588 3.7561 3.7890 8.1393 8.1413 9.5781 9.5849 12.2566 12.3057 12.8617 12.9404 k = 0.5000 0.0481 0.5443 ( 7308 PWs) bands (ev): -39.5162 -39.5162 -3.8045 -3.7974 -2.5819 -2.5784 -2.3842 -2.3640 -1.9031 -1.8985 -1.8631 -1.8609 -1.5039 -1.4877 2.4637 2.4703 3.5766 3.6045 3.8333 3.8614 8.1411 8.1434 9.5544 9.5620 12.2877 12.3398 12.8525 12.9313 k = 0.5000 0.0561 0.5330 ( 7306 PWs) bands (ev): -39.5162 -39.5162 -3.8008 -3.7937 -2.5825 -2.5786 -2.3876 -2.3678 -1.9041 -1.8991 -1.8639 -1.8614 -1.5169 -1.5012 2.4021 2.4084 3.6294 3.6536 3.9190 3.9428 8.1435 8.1459 9.5278 9.5360 12.3192 12.3748 12.8382 12.9168 k = 0.5000 0.0642 0.5217 ( 7308 PWs) bands (ev): -39.5162 -39.5162 -3.7965 -3.7896 -2.5831 -2.5789 -2.3917 -2.3721 -1.9054 -1.8998 -1.8647 -1.8620 -1.5315 -1.5163 2.3404 2.3463 3.6860 3.7070 4.0109 4.0310 8.1466 8.1491 9.4989 9.5074 12.3475 12.4073 12.8163 12.8948 k = 0.5000 0.0722 0.5103 ( 7296 PWs) bands (ev): -39.5162 -39.5162 -3.7917 -3.7849 -2.5839 -2.5793 -2.3963 -2.3770 -1.9067 -1.9006 -1.8655 -1.8627 -1.5474 -1.5327 2.2792 2.2846 3.7468 3.7652 4.1075 4.1245 8.1507 8.1531 9.4680 9.4765 12.3673 12.4314 12.7846 12.8626 k = 0.5000 0.0802 0.4990 ( 7294 PWs) bands (ev): -39.5162 -39.5162 -3.7864 -3.7797 -2.5846 -2.5798 -2.4014 -2.3825 -1.9082 -1.9016 -1.8664 -1.8634 -1.5645 -1.5504 2.2191 2.2241 3.8121 3.8283 4.2075 4.2221 8.1557 8.1580 9.4356 9.4439 12.3707 12.4380 12.7430 12.8196 k = 0.5000 0.0882 0.4876 ( 7308 PWs) bands (ev): -39.5162 -39.5162 -3.7806 -3.7741 -2.5854 -2.5803 -2.4071 -2.3886 -1.9098 -1.9027 -1.8674 -1.8642 -1.5824 -1.5690 2.1604 2.1651 3.8821 3.8965 4.3101 4.3227 8.1621 8.1640 9.4022 9.4099 12.3470 12.4122 12.6980 12.7693 k = 0.5000 0.0962 0.4763 ( 7304 PWs) bands (ev): -39.5162 -39.5162 -3.7744 -3.7680 -2.5863 -2.5809 -2.4133 -2.3952 -1.9115 -1.9040 -1.8683 -1.8650 -1.6012 -1.5885 2.1035 2.1077 3.9567 3.9696 4.4146 4.4257 8.1699 8.1713 9.3680 9.3749 12.2861 12.3411 12.6591 12.7194 k = 0.5000 0.1042 0.4649 ( 7304 PWs) bands (ev): -39.5162 -39.5162 -3.7677 -3.7615 -2.5871 -2.5816 -2.4200 -2.4024 -1.9133 -1.9055 -1.8693 -1.8659 -1.6204 -1.6085 2.0486 2.0524 4.0359 4.0476 4.5205 4.5303 8.1793 8.1803 9.3334 9.3392 12.1859 12.2276 12.6253 12.6736 k = 0.5000 0.1123 0.4536 ( 7300 PWs) bands (ev): -39.5162 -39.5162 -3.7606 -3.7547 -2.5880 -2.5823 -2.4272 -2.4102 -1.9152 -1.9071 -1.8702 -1.8668 -1.6399 -1.6288 1.9957 1.9991 4.1196 4.1302 4.6272 4.6360 8.1905 8.1913 9.2987 9.3030 12.0541 12.0852 12.5881 12.6284 k = 0.5000 0.1203 0.4423 ( 7304 PWs) bands (ev): -39.5162 -39.5162 -3.7532 -3.7474 -2.5889 -2.5831 -2.4349 -2.4185 -1.9173 -1.9089 -1.8711 -1.8676 -1.6596 -1.6493 1.9450 1.9481 4.2075 4.2172 4.7342 4.7422 8.2033 8.2050 9.2641 9.2666 11.9011 11.9250 12.5419 12.5778 k = 0.5000 0.1283 0.4309 ( 7302 PWs) bands (ev): -39.5162 -39.5162 -3.7454 -3.7399 -2.5899 -2.5840 -2.4431 -2.4273 -1.9195 -1.9110 -1.8720 -1.8685 -1.6791 -1.6697 1.8965 1.8993 4.2994 4.3083 4.8410 4.8484 8.2184 8.2214 9.2298 9.2301 11.7349 11.7542 12.4846 12.5178 k = 0.5000 0.1363 0.4196 ( 7306 PWs) bands (ev): -39.5162 -39.5162 -3.7373 -3.7320 -2.5909 -2.5850 -2.4518 -2.4366 -1.9218 -1.9132 -1.8729 -1.8694 -1.6983 -1.6897 1.8504 1.8528 4.3952 4.4033 4.9472 4.9540 8.2361 8.2409 9.1936 9.1959 11.5608 11.5775 12.4155 12.4466 k = 0.5000 0.1443 0.4082 ( 7304 PWs) bands (ev): -39.5162 -39.5162 -3.7290 -3.7240 -2.5919 -2.5860 -2.4608 -2.4462 -1.9242 -1.9157 -1.8738 -1.8703 -1.7171 -1.7093 1.8066 1.8088 4.4945 4.5020 5.0521 5.0585 8.2568 8.2639 9.1571 9.1626 11.3826 11.3978 12.3347 12.3639 k = 0.5000 0.1524 0.3969 ( 7306 PWs) bands (ev): -39.5162 -39.5162 -3.7206 -3.7157 -2.5929 -2.5872 -2.4701 -2.4562 -1.9268 -1.9184 -1.8746 -1.8712 -1.7351 -1.7283 1.7652 1.7671 4.5969 4.6038 5.1552 5.1614 8.2808 8.2906 9.1207 9.1298 11.2026 11.2172 12.2428 12.2700 k = 0.5000 0.1604 0.3856 ( 7310 PWs) bands (ev): -39.5162 -39.5162 -3.7119 -3.7073 -2.5940 -2.5884 -2.4798 -2.4665 -1.9295 -1.9214 -1.8753 -1.8721 -1.7523 -1.7463 1.7261 1.7279 4.7023 4.7086 5.2561 5.2619 8.3084 8.3217 9.0841 9.0978 11.0230 11.0376 12.1406 12.1658 k = 0.5000 0.1684 0.3742 ( 7312 PWs) bands (ev): -39.5162 -39.5162 -3.7032 -3.6989 -2.5951 -2.5897 -2.4895 -2.4770 -1.9325 -1.9247 -1.8760 -1.8729 -1.7684 -1.7634 1.6895 1.6910 4.8101 4.8159 5.3540 5.3596 8.3398 8.3574 9.0473 9.0664 10.8454 10.8603 12.0289 12.0522 k = 0.5000 0.1764 0.3629 ( 7306 PWs) bands (ev): -39.5162 -39.5162 -3.6945 -3.6905 -2.5962 -2.5911 -2.4994 -2.4875 -1.9356 -1.9283 -1.8767 -1.8738 -1.7835 -1.7792 1.6553 1.6567 4.9200 4.9253 5.4484 5.4538 8.3751 8.3982 9.0100 9.0358 10.6713 10.6866 11.9090 11.9304 k = 0.5000 0.1844 0.3515 ( 7312 PWs) bands (ev): -39.5162 -39.5162 -3.6859 -3.6821 -2.5974 -2.5926 -2.5092 -2.4980 -1.9390 -1.9322 -1.8774 -1.8746 -1.7972 -1.7938 1.6236 1.6247 5.0314 5.0362 5.5388 5.5440 8.4141 8.4446 8.9718 9.0062 10.5020 10.5181 11.7819 11.8017 k = 0.5000 0.1925 0.3402 ( 7306 PWs) bands (ev): -39.5162 -39.5162 -3.6774 -3.6739 -2.5987 -2.5943 -2.5189 -2.5084 -1.9426 -1.9363 -1.8779 -1.8754 -1.8097 -1.8070 1.5942 1.5952 5.1438 5.1480 5.6246 5.6295 8.4561 8.4968 8.9321 8.9781 10.3391 10.3560 11.6490 11.6672 k = 0.5000 0.2005 0.3289 ( 7310 PWs) bands (ev): -39.5162 -39.5162 -3.6691 -3.6659 -2.6001 -2.5961 -2.5282 -2.5184 -1.9464 -1.9408 -1.8785 -1.8762 -1.8207 -1.8187 1.5672 1.5681 5.2563 5.2600 5.7053 5.7099 8.4995 8.5550 8.8905 8.9527 10.1843 10.2021 11.5114 11.5283 k = 0.5000 0.2085 0.3175 ( 7310 PWs) bands (ev): -39.5162 -39.5162 -3.6611 -3.6582 -2.6016 -2.5981 -2.5370 -2.5279 -1.9504 -1.9454 -1.8790 -1.8770 -1.8304 -1.8290 1.5427 1.5434 5.3681 5.3714 5.7804 5.7847 8.5409 8.6191 8.8464 8.9328 10.0394 10.0579 11.3704 11.3862 k = 0.5000 0.2165 0.3062 ( 7320 PWs) bands (ev): -39.5163 -39.5163 -3.6536 -3.6509 -2.6033 -2.6003 -2.5451 -2.5368 -1.9545 -1.9501 -1.8795 -1.8777 -1.8387 -1.8377 1.5205 1.5211 5.4782 5.4809 5.8498 5.8537 8.5742 8.6882 8.8000 8.9239 9.9063 9.9255 11.2273 11.2422 k = 0.5000 0.2245 0.2948 ( 7314 PWs) bands (ev): -39.5163 -39.5163 -3.6464 -3.6440 -2.6051 -2.6027 -2.5524 -2.5449 -1.9586 -1.9549 -1.8799 -1.8785 -1.8458 -1.8451 1.5007 1.5012 5.5850 5.5873 5.9132 5.9166 8.5904 8.7346 8.7781 8.9338 9.7871 9.8065 11.0835 11.0976 k = 0.5000 0.2325 0.2835 ( 7310 PWs) bands (ev): -39.5163 -39.5163 -3.6399 -3.6378 -2.6073 -2.6054 -2.5586 -2.5521 -1.9626 -1.9594 -1.8804 -1.8792 -1.8517 -1.8512 1.4832 1.4836 5.6869 5.6887 5.9707 5.9736 8.5839 8.6868 8.8514 8.9676 9.6836 9.7028 10.9403 10.9538 k = 0.5000 0.2406 0.2722 ( 7312 PWs) bands (ev): -39.5163 -39.5163 -3.6340 -3.6322 -2.6096 -2.6083 -2.5638 -2.5582 -1.9664 -1.9637 -1.8808 -1.8799 -1.8564 -1.8561 1.4681 1.4685 5.7814 5.7828 6.0226 6.0250 8.5575 8.6288 8.9356 9.0218 9.5972 9.6156 10.7996 10.8126 k = 0.5000 0.2486 0.2608 ( 7316 PWs) bands (ev): -39.5163 -39.5163 -3.6288 -3.6273 -2.6120 -2.6112 -2.5679 -2.5633 -1.9698 -1.9676 -1.8812 -1.8805 -1.8602 -1.8599 1.4554 1.4556 5.8658 5.8668 6.0695 6.0713 8.5190 8.5691 9.0218 9.0882 9.5289 9.5460 10.6636 10.6760 k = 0.5000 0.2566 0.2495 ( 7306 PWs) bands (ev): -39.5163 -39.5163 -3.6244 -3.6232 -2.6143 -2.6139 -2.5710 -2.5673 -1.9727 -1.9709 -1.8816 -1.8811 -1.8631 -1.8629 1.4449 1.4452 5.9367 5.9375 6.1122 6.1133 8.4759 8.5113 9.1058 9.1580 9.4800 9.4949 10.5353 10.5470 k = 0.5000 0.2646 0.2381 ( 7314 PWs) bands (ev): -39.5163 -39.5163 -3.6209 -3.6200 -2.6164 -2.6163 -2.5731 -2.5703 -1.9750 -1.9737 -1.8819 -1.8816 -1.8652 -1.8651 1.4368 1.4370 5.9914 5.9920 6.1503 6.1509 8.4350 8.4592 9.1806 9.2204 9.4529 9.4642 10.4193 10.4299 k = 0.5000 0.2726 0.2268 ( 7318 PWs) bands (ev): -39.5163 -39.5163 -3.6183 -3.6177 -2.6181 -2.6181 -2.5744 -2.5726 -1.9766 -1.9758 -1.8822 -1.8819 -1.8666 -1.8666 1.4311 1.4312 6.0289 6.0293 6.1820 6.1821 8.4019 8.4171 9.2363 9.2622 9.4507 9.4563 10.3232 10.3317 k = 0.5000 0.2807 0.2155 ( 7330 PWs) bands (ev): -39.5163 -39.5163 -3.6167 -3.6164 -2.6192 -2.6192 -2.5749 -2.5740 -1.9776 -1.9771 -1.8823 -1.8822 -1.8674 -1.8674 1.4276 1.4277 6.0503 6.0506 6.2033 6.2033 8.3814 8.3887 9.2667 9.2786 9.4651 9.4660 10.2580 10.2629 k = 0.5000 0.2887 0.2041 ( 7336 PWs) bands (ev): -39.5163 -39.5163 -3.6160 -3.6160 -2.6196 -2.6196 -2.5748 -2.5748 -1.9777 -1.9777 -1.8823 -1.8823 -1.8677 -1.8677 1.4265 1.4265 6.0574 6.0574 6.2108 6.2108 8.3766 8.3766 9.2786 9.2786 9.4736 9.4736 10.2360 10.2360 k = 0.5000 0.2887 0.2041 ( 7336 PWs) bands (ev): -39.5163 -39.5163 -3.6160 -3.6160 -2.6196 -2.6196 -2.5748 -2.5748 -1.9777 -1.9777 -1.8823 -1.8823 -1.8677 -1.8677 1.4265 1.4265 6.0574 6.0574 6.2108 6.2108 8.3766 8.3766 9.2786 9.2786 9.4736 9.4736 10.2360 10.2360 k = 0.4960 0.2863 0.2173 ( 7332 PWs) bands (ev): -39.5163 -39.5163 -3.6167 -3.6164 -2.6192 -2.6192 -2.5749 -2.5740 -1.9776 -1.9771 -1.8823 -1.8822 -1.8674 -1.8674 1.4276 1.4277 6.0503 6.0505 6.2032 6.2032 8.3815 8.3889 9.2666 9.2785 9.4651 9.4659 10.2582 10.2632 k = 0.4919 0.2840 0.2305 ( 7316 PWs) bands (ev): -39.5163 -39.5163 -3.6183 -3.6177 -2.6181 -2.6181 -2.5744 -2.5725 -1.9766 -1.9758 -1.8822 -1.8819 -1.8666 -1.8666 1.4311 1.4312 6.0285 6.0290 6.1817 6.1818 8.4022 8.4175 9.2361 9.2620 9.4509 9.4555 10.3242 10.3327 k = 0.4879 0.2817 0.2436 ( 7312 PWs) bands (ev): -39.5163 -39.5163 -3.6210 -3.6200 -2.6163 -2.6163 -2.5731 -2.5703 -1.9750 -1.9737 -1.8819 -1.8816 -1.8652 -1.8651 1.4370 1.4371 5.9905 5.9909 6.1502 6.1504 8.4351 8.4594 9.1819 9.2212 9.4532 9.4612 10.4213 10.4318 k = 0.4839 0.2794 0.2568 ( 7312 PWs) bands (ev): -39.5163 -39.5163 -3.6245 -3.6233 -2.6141 -2.6140 -2.5709 -2.5672 -1.9726 -1.9709 -1.8815 -1.8811 -1.8631 -1.8628 1.4452 1.4454 5.9346 5.9348 6.1128 6.1133 8.4738 8.5088 9.1137 9.1645 9.4777 9.4867 10.5386 10.5502 k = 0.4798 0.2770 0.2700 ( 7306 PWs) bands (ev): -39.5163 -39.5163 -3.6289 -3.6274 -2.6115 -2.6115 -2.5678 -2.5631 -1.9697 -1.9675 -1.8810 -1.8806 -1.8602 -1.8598 1.4557 1.4560 5.8612 5.8614 6.0724 6.0732 8.5080 8.5548 9.0493 9.1113 9.5193 9.5281 10.6687 10.6808 k = 0.4758 0.2747 0.2831 ( 7311 PWs) bands (ev): -39.5163 -39.5163 -3.6342 -3.6323 -2.6088 -2.6088 -2.5636 -2.5581 -1.9662 -1.9636 -1.8805 -1.8801 -1.8565 -1.8558 1.4686 1.4689 5.7727 5.7735 6.0296 6.0308 8.5231 8.5784 9.0119 9.0813 9.5738 9.5820 10.8071 10.8196 k = 0.4718 0.2724 0.2963 ( 7311 PWs) bands (ev): -39.5163 -39.5163 -3.6401 -3.6380 -2.6063 -2.6062 -2.5583 -2.5519 -1.9623 -1.9594 -1.8799 -1.8795 -1.8518 -1.8508 1.4839 1.4843 5.6726 5.6740 5.9844 5.9860 8.5060 8.5593 9.0232 9.0894 9.6386 9.6464 10.9510 10.9639 k = 0.4677 0.2701 0.3095 ( 7319 PWs) bands (ev): -39.5163 -39.5163 -3.6468 -3.6444 -2.6040 -2.6037 -2.5519 -2.5447 -1.9582 -1.9550 -1.8792 -1.8788 -1.8460 -1.8446 1.5015 1.5020 5.5636 5.5656 5.9367 5.9386 8.4561 8.4997 9.0810 9.1363 9.7125 9.7198 11.0983 11.1115 k = 0.4637 0.2677 0.3226 ( 7317 PWs) bands (ev): -39.5163 -39.5163 -3.6539 -3.6513 -2.6019 -2.6014 -2.5446 -2.5365 -1.9539 -1.9504 -1.8786 -1.8781 -1.8390 -1.8371 1.5216 1.5222 5.4481 5.4507 5.8866 5.8888 8.3836 8.4171 9.1674 9.2116 9.7942 9.8011 11.2474 11.2610 k = 0.4597 0.2654 0.3358 ( 7317 PWs) bands (ev): -39.5163 -39.5162 -3.6616 -3.6587 -2.6001 -2.5993 -2.5363 -2.5275 -1.9496 -1.9460 -1.8778 -1.8772 -1.8307 -1.8282 1.5440 1.5447 5.3280 5.3311 5.8344 5.8368 8.2984 8.3241 9.2694 9.3048 9.8829 9.8895 11.3968 11.4112 k = 0.4556 0.2631 0.3490 ( 7322 PWs) bands (ev): -39.5163 -39.5162 -3.6697 -3.6665 -2.5985 -2.5973 -2.5274 -2.5179 -1.9454 -1.9418 -1.8770 -1.8763 -1.8210 -1.8179 1.5688 1.5697 5.2045 5.2082 5.7804 5.7830 8.2067 8.2268 9.3801 9.4090 9.9777 9.9840 11.5454 11.5607 k = 0.4516 0.2607 0.3622 ( 7326 PWs) bands (ev): -39.5163 -39.5162 -3.6781 -3.6746 -2.5970 -2.5956 -2.5181 -2.5077 -1.9414 -1.9378 -1.8761 -1.8753 -1.8099 -1.8062 1.5961 1.5971 5.0790 5.0831 5.7251 5.7278 8.1120 8.1279 9.4963 9.5201 10.0779 10.0840 11.6920 11.7083 k = 0.4476 0.2584 0.3753 ( 7324 PWs) bands (ev): -39.5162 -39.5162 -3.6867 -3.6830 -2.5956 -2.5939 -2.5084 -2.4973 -1.9376 -1.9342 -1.8752 -1.8741 -1.7975 -1.7930 1.6257 1.6269 4.9524 4.9570 5.6687 5.6716 8.0162 8.0290 9.6158 9.6358 10.1829 10.1886 11.8353 11.8529 k = 0.4435 0.2561 0.3885 ( 7321 PWs) bands (ev): -39.5162 -39.5162 -3.6954 -3.6915 -2.5943 -2.5924 -2.4985 -2.4866 -1.9341 -1.9309 -1.8742 -1.8728 -1.7838 -1.7784 1.6578 1.6591 4.8254 4.8304 5.6118 5.6147 7.9205 7.9309 9.7374 9.7542 10.2919 10.2974 11.9742 11.9933 k = 0.4395 0.2538 0.4017 ( 7317 PWs) bands (ev): -39.5162 -39.5162 -3.7043 -3.7002 -2.5931 -2.5909 -2.4886 -2.4760 -1.9309 -1.9280 -1.8731 -1.8714 -1.7687 -1.7625 1.6923 1.6938 4.6989 4.7043 5.5547 5.5577 7.8255 7.8341 9.8600 9.8743 10.4044 10.4096 12.1073 12.1282 k = 0.4355 0.2514 0.4148 ( 7313 PWs) bands (ev): -39.5162 -39.5162 -3.7132 -3.7088 -2.5919 -2.5895 -2.4787 -2.4653 -1.9279 -1.9255 -1.8719 -1.8698 -1.7526 -1.7455 1.7292 1.7309 4.5734 4.5792 5.4976 5.5007 7.7316 7.7387 9.9829 9.9952 10.5197 10.5247 12.2335 12.2562 k = 0.4315 0.2491 0.4280 ( 7315 PWs) bands (ev): -39.5162 -39.5162 -3.7221 -3.7175 -2.5908 -2.5882 -2.4690 -2.4549 -1.9253 -1.9232 -1.8706 -1.8682 -1.7355 -1.7276 1.7684 1.7704 4.4495 4.4557 5.4409 5.4440 7.6391 7.6451 10.1054 10.1159 10.6372 10.6419 12.3514 12.3762 k = 0.4274 0.2468 0.4412 ( 7312 PWs) bands (ev): -39.5162 -39.5162 -3.7308 -3.7261 -2.5897 -2.5870 -2.4595 -2.4447 -1.9228 -1.9212 -1.8692 -1.8664 -1.7175 -1.7088 1.8100 1.8123 4.3278 4.3343 5.3848 5.3880 7.5482 7.5532 10.2268 10.2359 10.7563 10.7607 12.4598 12.4865 k = 0.4234 0.2444 0.4543 ( 7318 PWs) bands (ev): -39.5162 -39.5162 -3.7395 -3.7346 -2.5886 -2.5858 -2.4503 -2.4349 -1.9206 -1.9195 -1.8677 -1.8645 -1.6989 -1.6894 1.8539 1.8565 4.2087 4.2156 5.3296 5.3328 7.4589 7.4631 10.3465 10.3545 10.8763 10.8804 12.5569 12.5855 k = 0.4194 0.2421 0.4675 ( 7315 PWs) bands (ev): -39.5162 -39.5162 -3.7480 -3.7430 -2.5876 -2.5846 -2.4415 -2.4255 -1.9186 -1.9180 -1.8662 -1.8626 -1.6799 -1.6696 1.9000 1.9029 4.0927 4.0999 5.2755 5.2787 7.3713 7.3749 10.4639 10.4708 10.9966 11.0004 12.6412 12.6711 k = 0.4153 0.2398 0.4807 ( 7312 PWs) bands (ev): -39.5162 -39.5162 -3.7563 -3.7512 -2.5866 -2.5836 -2.4331 -2.4165 -1.9168 -1.9166 -1.8645 -1.8606 -1.6605 -1.6495 1.9482 1.9514 3.9804 3.9879 5.2227 5.2259 7.2855 7.2887 10.5781 10.5842 11.1166 11.1201 12.7101 12.7406 k = 0.4113 0.2375 0.4938 ( 7312 PWs) bands (ev): -39.5162 -39.5162 -3.7644 -3.7592 -2.5856 -2.5825 -2.4252 -2.4080 -1.9154 -1.9151 -1.8629 -1.8586 -1.6411 -1.6295 1.9984 2.0020 3.8721 3.8801 5.1714 5.1746 7.2016 7.2043 10.6883 10.6937 11.2353 11.2386 12.7611 12.7905 k = 0.4073 0.2351 0.5070 ( 7310 PWs) bands (ev): -39.5162 -39.5162 -3.7722 -3.7669 -2.5847 -2.5816 -2.4176 -2.4001 -1.9143 -1.9136 -1.8611 -1.8566 -1.6218 -1.6096 2.0503 2.0544 3.7686 3.7769 5.1217 5.1248 7.1194 7.1218 10.7936 10.7984 11.3522 11.3552 12.7914 12.8176 k = 0.4032 0.2328 0.5202 ( 7318 PWs) bands (ev): -39.5162 -39.5162 -3.7798 -3.7745 -2.5837 -2.5806 -2.4106 -2.3927 -1.9133 -1.9122 -1.8594 -1.8545 -1.6030 -1.5903 2.1038 2.1084 3.6702 3.6790 5.0737 5.0768 7.0392 7.0413 10.8930 10.8973 11.4663 11.4691 12.8001 12.8214 k = 0.3992 0.2305 0.5334 ( 7309 PWs) bands (ev): -39.5162 -39.5162 -3.7872 -3.7818 -2.5829 -2.5798 -2.4041 -2.3859 -1.9123 -1.9109 -1.8576 -1.8525 -1.5847 -1.5715 2.1584 2.1636 3.5778 3.5871 5.0276 5.0307 6.9608 6.9627 10.9852 10.9892 11.5769 11.5794 12.7898 12.8056 k = 0.3952 0.2281 0.5465 ( 7307 PWs) bands (ev): -39.5162 -39.5162 -3.7942 -3.7888 -2.5820 -2.5790 -2.3981 -2.3796 -1.9115 -1.9097 -1.8558 -1.8505 -1.5672 -1.5537 2.2137 2.2195 3.4921 3.5019 4.9835 4.9865 6.8843 6.8860 11.0690 11.0727 11.6830 11.6854 12.7662 12.7771 k = 0.3911 0.2258 0.5597 ( 7309 PWs) bands (ev): -39.5162 -39.5162 -3.8010 -3.7956 -2.5812 -2.5782 -2.3926 -2.3740 -1.9107 -1.9086 -1.8541 -1.8485 -1.5507 -1.5371 2.2689 2.2755 3.4141 3.4245 4.9415 4.9444 6.8097 6.8113 11.1432 11.1468 11.7838 11.7861 12.7359 12.7432 k = 0.3871 0.2235 0.5729 ( 7319 PWs) bands (ev): -39.5162 -39.5162 -3.8075 -3.8021 -2.5805 -2.5775 -2.3877 -2.3690 -1.9099 -1.9076 -1.8524 -1.8467 -1.5356 -1.5217 2.3231 2.3304 3.3451 3.3562 4.9016 4.9045 6.7371 6.7386 11.2065 11.2100 11.8784 11.8806 12.7042 12.7090 k = 0.3831 0.2212 0.5860 ( 7314 PWs) bands (ev): -39.5162 -39.5162 -3.8138 -3.8084 -2.5797 -2.5769 -2.3833 -2.3647 -1.9092 -1.9067 -1.8507 -1.8449 -1.5219 -1.5079 2.3750 2.3831 3.2865 3.2983 4.8641 4.8669 6.6665 6.6679 11.2580 11.2615 11.9661 11.9684 12.6749 12.6783 k = 0.3790 0.2188 0.5992 ( 7308 PWs) bands (ev): -39.5162 -39.5162 -3.8198 -3.8145 -2.5791 -2.5763 -2.3795 -2.3609 -1.9085 -1.9058 -1.8491 -1.8432 -1.5098 -1.4959 2.4227 2.4316 3.2406 3.2530 4.8288 4.8316 6.5980 6.5992 11.2970 11.3006 12.0463 12.0486 12.6501 12.6530 k = 0.3750 0.2165 0.6124 ( 7310 PWs) bands (ev): -39.5162 -39.5162 -3.8256 -3.8203 -2.5785 -2.5758 -2.3762 -2.3578 -1.9078 -1.9050 -1.8475 -1.8416 -1.4997 -1.4859 2.4642 2.4737 3.2096 3.2225 4.7960 4.7987 6.5315 6.5327 11.3235 11.3272 12.1185 12.1209 12.6307 12.6338 k = 0.6250-0.0722 0.4082 ( 7310 PWs) bands (ev): -39.5162 -39.5162 -3.8256 -3.8203 -2.5785 -2.5758 -2.3762 -2.3578 -1.9078 -1.9050 -1.8475 -1.8416 -1.4997 -1.4859 2.4642 2.4737 3.2096 3.2225 4.7960 4.7987 6.5315 6.5327 11.3235 11.3272 12.1185 12.1209 12.6307 12.6338 k = 0.6181-0.0842 0.4082 ( 7306 PWs) bands (ev): -39.5162 -39.5162 -3.8354 -3.8303 -2.5775 -2.5750 -2.3712 -2.3533 -1.9068 -1.9037 -1.8449 -1.8390 -1.4842 -1.4707 2.5315 2.5419 3.1715 3.1853 4.7428 4.7453 6.4182 6.4193 11.3466 11.3505 12.2336 12.2360 12.6202 12.6241 k = 0.6111-0.0962 0.4082 ( 7310 PWs) bands (ev): -39.5162 -39.5162 -3.8452 -3.8403 -2.5765 -2.5742 -2.3664 -2.3491 -1.9057 -1.9025 -1.8423 -1.8364 -1.4695 -1.4563 2.6031 2.6149 3.1356 3.1506 4.6919 4.6942 6.3032 6.3042 11.3455 11.3495 12.3431 12.3454 12.6464 12.6509 k = 0.6042-0.1083 0.4082 ( 7308 PWs) bands (ev): -39.5162 -39.5162 -3.8549 -3.8502 -2.5756 -2.5735 -2.3620 -2.3453 -1.9047 -1.9014 -1.8397 -1.8339 -1.4555 -1.4428 2.6784 2.6924 3.1019 3.1189 4.6435 4.6457 6.1866 6.1876 11.3230 11.3270 12.4465 12.4489 12.7063 12.7110 k = 0.5972-0.1203 0.4082 ( 7302 PWs) bands (ev): -39.5162 -39.5162 -3.8645 -3.8600 -2.5748 -2.5728 -2.3578 -2.3418 -1.9038 -1.9004 -1.8372 -1.8315 -1.4423 -1.4301 2.7563 2.7739 3.0710 3.0914 4.5978 4.5998 6.0684 6.0693 11.2844 11.2882 12.5462 12.5487 12.7913 12.7961 k = 0.5903-0.1323 0.4082 ( 7298 PWs) bands (ev): -39.5162 -39.5162 -3.8738 -3.8696 -2.5740 -2.5722 -2.3539 -2.3388 -1.9029 -1.8995 -1.8346 -1.8292 -1.4300 -1.4184 2.8336 2.8579 3.0439 3.0709 4.5547 4.5566 5.9487 5.9495 11.2353 11.2390 12.6451 12.6477 12.8916 12.8964 k = 0.5833-0.1443 0.4082 ( 7290 PWs) bands (ev): -39.5162 -39.5162 -3.8827 -3.8788 -2.5733 -2.5717 -2.3503 -2.3360 -1.9020 -1.8987 -1.8321 -1.8269 -1.4186 -1.4076 2.9004 2.9370 3.0282 3.0672 4.5145 4.5163 5.8275 5.8282 11.1808 11.1842 12.7447 12.7475 12.9995 13.0042 k = 0.5764-0.1564 0.4082 ( 7278 PWs) bands (ev): -39.5162 -39.5162 -3.8912 -3.8875 -2.5727 -2.5712 -2.3469 -2.3336 -1.9012 -1.8980 -1.8297 -1.8248 -1.4080 -1.3978 2.9344 2.9651 3.0694 3.1025 4.4773 4.4789 5.7050 5.7056 11.1244 11.1275 12.8449 12.8478 13.1100 13.1146 k = 0.5694-0.1684 0.4082 ( 7272 PWs) bands (ev): -39.5162 -39.5162 -3.8992 -3.8958 -2.5721 -2.5707 -2.3437 -2.3315 -1.9004 -1.8973 -1.8274 -1.8228 -1.3983 -1.3888 2.9346 2.9506 3.1593 3.1774 4.4430 4.4444 5.5812 5.5818 11.0687 11.0715 12.9444 12.9474 13.2199 13.2244 k = 0.5625-0.1804 0.4082 ( 7276 PWs) bands (ev): -39.5162 -39.5162 -3.9066 -3.9035 -2.5716 -2.5703 -2.3408 -2.3296 -1.8996 -1.8968 -1.8252 -1.8210 -1.3896 -1.3809 2.9226 2.9317 3.2592 3.2702 4.4118 4.4131 5.4564 5.4569 11.0155 11.0181 13.0418 13.0447 13.3270 13.3313 k = 0.5556-0.1925 0.4082 ( 7280 PWs) bands (ev): -39.5162 -39.5162 -3.9133 -3.9106 -2.5711 -2.5700 -2.3381 -2.3281 -1.8990 -1.8963 -1.8232 -1.8194 -1.3817 -1.3739 2.9080 2.9135 3.3639 3.3712 4.3837 4.3849 5.3308 5.3312 10.9661 10.9684 13.1353 13.1382 13.4295 13.4336 k = 0.5486-0.2045 0.4082 ( 7274 PWs) bands (ev): -39.5162 -39.5162 -3.9194 -3.9170 -2.5707 -2.5697 -2.3357 -2.3269 -1.8983 -1.8960 -1.8213 -1.8179 -1.3747 -1.3678 2.8935 2.8971 3.4720 3.4772 4.3589 4.3599 5.2045 5.2048 10.9213 10.9234 13.2233 13.2260 13.5257 13.5295 k = 0.5417-0.2165 0.4082 ( 7272 PWs) bands (ev): -39.5162 -39.5162 -3.9247 -3.9226 -2.5703 -2.5695 -2.3335 -2.3259 -1.8977 -1.8956 -1.8196 -1.8167 -1.3686 -1.3626 2.8802 2.8826 3.5830 3.5868 4.3374 4.3382 5.0779 5.0781 10.8818 10.8836 13.3040 13.3066 13.6140 13.6175 k = 0.5347-0.2285 0.4082 ( 7284 PWs) bands (ev): -39.5162 -39.5162 -3.9293 -3.9275 -2.5700 -2.5693 -2.3316 -2.3252 -1.8972 -1.8954 -1.8181 -1.8156 -1.3633 -1.3583 2.8686 2.8702 3.6964 3.6993 4.3193 4.3200 4.9513 4.9513 10.8478 10.8493 13.3759 13.3783 13.6927 13.6958 k = 0.5278-0.2406 0.4082 ( 7288 PWs) bands (ev): -39.5162 -39.5162 -3.9330 -3.9316 -2.5697 -2.5692 -2.3299 -2.3247 -1.8967 -1.8953 -1.8168 -1.8148 -1.3590 -1.3549 2.8590 2.8601 3.8116 3.8137 4.3049 4.3054 4.8249 4.8250 10.8198 10.8210 13.4374 13.4395 13.7602 13.7628 k = 0.5208-0.2526 0.4082 ( 7288 PWs) bands (ev): -39.5162 -39.5162 -3.9359 -3.9348 -2.5695 -2.5691 -2.3284 -2.3245 -1.8963 -1.8952 -1.8157 -1.8142 -1.3554 -1.3524 2.8514 2.8521 3.9275 3.9290 4.2946 4.2949 4.6994 4.6996 10.7979 10.7988 13.4871 13.4887 13.8149 13.8170 k = 0.5139-0.2646 0.4082 ( 7292 PWs) bands (ev): -39.5162 -39.5162 -3.9379 -3.9372 -2.5693 -2.5691 -2.3272 -2.3246 -1.8959 -1.8952 -1.8149 -1.8138 -1.3528 -1.3507 2.8460 2.8464 4.0413 4.0424 4.2900 4.2901 4.5760 4.5763 10.7822 10.7828 13.5236 13.5248 13.8553 13.8567 k = 0.5069-0.2766 0.4082 ( 7272 PWs) bands (ev): -39.5162 -39.5162 -3.9391 -3.9387 -2.5692 -2.5691 -2.3262 -2.3249 -1.8957 -1.8953 -1.8142 -1.8137 -1.3510 -1.3500 2.8428 2.8429 4.1424 4.1430 4.2986 4.2989 4.4576 4.4581 10.7728 10.7731 13.5461 13.5467 13.8803 13.8810 k = 0.5000-0.2887 0.4082 ( 7296 PWs) bands (ev): -39.5162 -39.5162 -3.9393 -3.9393 -2.5691 -2.5691 -2.3254 -2.3254 -1.8954 -1.8954 -1.8139 -1.8139 -1.3501 -1.3501 2.8417 2.8417 4.1889 4.1889 4.3407 4.3407 4.3668 4.3668 10.7698 10.7698 13.5538 13.5538 13.8889 13.8889 Writing output data file LiCdAs.save init_run : 1.19s CPU 0.71s WALL ( 1 calls) electrons : 232.48s CPU 136.97s WALL ( 1 calls) Called by init_run: wfcinit : 0.03s CPU 0.03s WALL ( 1 calls) potinit : 0.16s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 232.47s CPU 136.96s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.02s CPU 0.01s WALL ( 1 calls) newd : 0.20s CPU 0.12s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.45s WALL ( 337 calls) cegterg : 201.95s CPU 118.21s WALL ( 342 calls) Called by sum_band: Called by *egterg: h_psi : 165.08s CPU 91.31s WALL ( 5882 calls) s_psi : 3.34s CPU 1.89s WALL ( 5882 calls) g_psi : 0.37s CPU 0.22s WALL ( 5203 calls) cdiaghg : 37.73s CPU 25.51s WALL ( 5540 calls) cegterg:over : 6.88s CPU 4.28s WALL ( 5203 calls) cegterg:upda : 7.14s CPU 4.51s WALL ( 5203 calls) cegterg:last : 2.96s CPU 1.79s WALL ( 1041 calls) cdiaghg:chol : 2.43s CPU 1.56s WALL ( 5540 calls) cdiaghg:inve : 0.77s CPU 0.52s WALL ( 5540 calls) cdiaghg:para : 2.11s CPU 1.52s WALL ( 11080 calls) Called by h_psi: h_psi:vloc : 156.57s CPU 86.43s WALL ( 5882 calls) h_psi:vnl : 8.10s CPU 4.68s WALL ( 5882 calls) add_vuspsi : 4.23s CPU 2.41s WALL ( 5882 calls) General routines calbec : 3.86s CPU 2.25s WALL ( 5882 calls) fft : 0.07s CPU 0.04s WALL ( 19 calls) ffts : 0.02s CPU 0.01s WALL ( 4 calls) fftw : 146.92s CPU 80.81s WALL ( 405112 calls) interpolate : 0.03s CPU 0.02s WALL ( 4 calls) davcio : 0.51s CPU 0.83s WALL ( 674 calls) Parallel routines fft_scatter : 58.51s CPU 33.37s WALL ( 405135 calls) PWSCF : 4m 7.61s CPU 2m41.08s WALL This run was terminated on: 21:17:25 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=