Program PWSCF v.5.4.0 starts on 11Feb2017 at 6:11:50 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 3147 1620 239 Max 86 56 16 3151 1636 242 Sum 3091 1981 559 113395 58623 8657 bravais-lattice index = 14 lattice parameter (alat) = 8.3689 a.u. unit-cell volume = 414.4611 (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)= 8.368859 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for 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 0.4313725), wk = 0.0029674 k( 46) = ( 0.4411765 0.0000000 0.4411765), wk = 0.0029674 k( 47) = ( 0.4509804 0.0000000 0.4509804), wk = 0.0029674 k( 48) = ( 0.4607843 0.0000000 0.4607843), wk = 0.0029674 k( 49) = ( 0.4705882 -0.0000000 0.4705882), wk = 0.0029674 k( 50) = ( 0.4803922 0.0000000 0.4803922), wk = 0.0029674 k( 51) = ( 0.4901961 -0.0000000 0.4901961), wk = 0.0029674 k( 52) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029674 k( 53) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029674 k( 54) = ( 0.5000000 0.0096154 0.5096154), wk = 0.0029674 k( 55) = ( 0.5000000 0.0192308 0.5192308), wk = 0.0029674 k( 56) = ( 0.5000000 0.0288461 0.5288462), wk = 0.0029674 k( 57) = ( 0.5000000 0.0384615 0.5384615), wk = 0.0029674 k( 58) = ( 0.5000000 0.0480769 0.5480769), wk = 0.0029674 k( 59) = ( 0.5000000 0.0576923 0.5576923), wk = 0.0029674 k( 60) = ( 0.5000000 0.0673077 0.5673077), wk = 0.0029674 k( 61) = ( 0.5000000 0.0769231 0.5769231), wk = 0.0029674 k( 62) = ( 0.5000000 0.0865385 0.5865385), wk = 0.0029674 k( 63) = ( 0.5000000 0.0961538 0.5961538), wk = 0.0029674 k( 64) = ( 0.5000000 0.1057692 0.6057692), wk = 0.0029674 k( 65) = ( 0.5000000 0.1153846 0.6153846), wk = 0.0029674 k( 66) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0029674 k( 67) = ( 0.5000000 0.1346154 0.6346154), wk = 0.0029674 k( 68) = ( 0.5000000 0.1442308 0.6442308), wk = 0.0029674 k( 69) = ( 0.5000000 0.1538461 0.6538462), wk = 0.0029674 k( 70) = ( 0.5000000 0.1634615 0.6634615), wk = 0.0029674 k( 71) = ( 0.5000000 0.1730769 0.6730769), wk = 0.0029674 k( 72) = ( 0.5000000 0.1826923 0.6826923), wk = 0.0029674 k( 73) = ( 0.5000000 0.1923077 0.6923077), wk = 0.0029674 k( 74) = ( 0.5000000 0.2019231 0.7019231), wk = 0.0029674 k( 75) = ( 0.5000000 0.2115385 0.7115385), wk = 0.0029674 k( 76) = ( 0.5000000 0.2211538 0.7211538), wk = 0.0029674 k( 77) = ( 0.5000000 0.2307692 0.7307692), wk = 0.0029674 k( 78) = ( 0.5000000 0.2403846 0.7403846), wk = 0.0029674 k( 79) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029674 k( 80) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029674 k( 81) = ( 0.4930556 0.2569444 0.7500000), wk = 0.0029674 k( 82) = ( 0.4861111 0.2638889 0.7500000), wk = 0.0029674 k( 83) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0029674 k( 84) = ( 0.4722222 0.2777778 0.7500000), wk = 0.0029674 k( 85) = ( 0.4652778 0.2847222 0.7500000), wk = 0.0029674 k( 86) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0029674 k( 87) = ( 0.4513889 0.2986111 0.7500000), wk = 0.0029674 k( 88) = ( 0.4444444 0.3055556 0.7500000), wk = 0.0029674 k( 89) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0029674 k( 90) = ( 0.4305556 0.3194444 0.7500000), wk = 0.0029674 k( 91) = ( 0.4236111 0.3263889 0.7500000), wk = 0.0029674 k( 92) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0029674 k( 93) = ( 0.4097222 0.3402778 0.7500000), wk = 0.0029674 k( 94) = ( 0.4027778 0.3472222 0.7500000), wk = 0.0029674 k( 95) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0029674 k( 96) = ( 0.3888889 0.3611111 0.7500000), wk = 0.0029674 k( 97) = ( 0.3819444 0.3680556 0.7500000), wk = 0.0029674 k( 98) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029674 k( 99) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029674 k( 100) = ( 0.3680556 0.3680556 0.7361111), wk = 0.0029674 k( 101) = ( 0.3611111 0.3611111 0.7222222), wk = 0.0029674 k( 102) = ( 0.3541667 0.3541667 0.7083333), wk = 0.0029674 k( 103) = ( 0.3472222 0.3472222 0.6944444), wk = 0.0029674 k( 104) = ( 0.3402778 0.3402778 0.6805556), wk = 0.0029674 k( 105) = ( 0.3333333 0.3333333 0.6666667), wk = 0.0029674 k( 106) = ( 0.3263889 0.3263889 0.6527778), wk = 0.0029674 k( 107) = ( 0.3194444 0.3194444 0.6388889), wk = 0.0029674 k( 108) = ( 0.3125000 0.3125000 0.6250000), wk = 0.0029674 k( 109) = ( 0.3055556 0.3055556 0.6111111), wk = 0.0029674 k( 110) = ( 0.2986111 0.2986111 0.5972222), wk = 0.0029674 k( 111) = ( 0.2916667 0.2916667 0.5833333), wk = 0.0029674 k( 112) = ( 0.2847222 0.2847222 0.5694444), wk = 0.0029674 k( 113) = ( 0.2777778 0.2777778 0.5555556), wk = 0.0029674 k( 114) = ( 0.2708333 0.2708333 0.5416667), wk = 0.0029674 k( 115) = ( 0.2638889 0.2638889 0.5277778), wk = 0.0029674 k( 116) = ( 0.2569444 0.2569444 0.5138889), wk = 0.0029674 k( 117) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0029674 k( 118) = ( 0.2430556 0.2430556 0.4861111), wk = 0.0029674 k( 119) = ( 0.2361111 0.2361111 0.4722222), wk = 0.0029674 k( 120) = ( 0.2291667 0.2291667 0.4583333), wk = 0.0029674 k( 121) = ( 0.2222222 0.2222222 0.4444444), wk = 0.0029674 k( 122) = ( 0.2152778 0.2152778 0.4305556), wk = 0.0029674 k( 123) = ( 0.2083333 0.2083333 0.4166667), wk = 0.0029674 k( 124) = ( 0.2013889 0.2013889 0.4027778), wk = 0.0029674 k( 125) = ( 0.1944444 0.1944444 0.3888889), wk = 0.0029674 k( 126) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0029674 k( 127) = ( 0.1805556 0.1805556 0.3611111), wk = 0.0029674 k( 128) = ( 0.1736111 0.1736111 0.3472222), wk = 0.0029674 k( 129) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0029674 k( 130) = ( 0.1597222 0.1597222 0.3194444), wk = 0.0029674 k( 131) = ( 0.1527778 0.1527778 0.3055556), wk = 0.0029674 k( 132) = ( 0.1458333 0.1458333 0.2916667), wk = 0.0029674 k( 133) = ( 0.1388889 0.1388889 0.2777778), wk = 0.0029674 k( 134) = ( 0.1319444 0.1319444 0.2638889), wk = 0.0029674 k( 135) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0029674 k( 136) = ( 0.1180556 0.1180556 0.2361111), wk = 0.0029674 k( 137) = ( 0.1111111 0.1111111 0.2222222), wk = 0.0029674 k( 138) = ( 0.1041667 0.1041667 0.2083333), wk = 0.0029674 k( 139) = ( 0.0972222 0.0972222 0.1944444), wk = 0.0029674 k( 140) = ( 0.0902778 0.0902778 0.1805556), wk = 0.0029674 k( 141) = ( 0.0833333 0.0833333 0.1666667), wk = 0.0029674 k( 142) = ( 0.0763889 0.0763889 0.1527778), wk = 0.0029674 k( 143) = ( 0.0694444 0.0694444 0.1388889), wk = 0.0029674 k( 144) = ( 0.0625000 0.0625000 0.1250000), wk = 0.0029674 k( 145) = ( 0.0555556 0.0555556 0.1111111), wk = 0.0029674 k( 146) = ( 0.0486111 0.0486111 0.0972222), wk = 0.0029674 k( 147) = ( 0.0416667 0.0416667 0.0833333), wk = 0.0029674 k( 148) = ( 0.0347222 0.0347222 0.0694444), wk = 0.0029674 k( 149) = ( 0.0277778 0.0277778 0.0555556), wk = 0.0029674 k( 150) = ( 0.0208333 0.0208333 0.0416667), wk = 0.0029674 k( 151) = ( 0.0138889 0.0138889 0.0277778), wk = 0.0029674 k( 152) = ( 0.0069444 0.0069444 0.0138889), wk = 0.0029674 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 155) = ( 0.0113636 0.0113636 0.0113636), wk = 0.0029674 k( 156) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0029674 k( 157) = ( 0.0340909 0.0340909 0.0340909), wk = 0.0029674 k( 158) = ( 0.0454546 0.0454546 0.0454546), 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 0.0795454), wk = 0.0029674 k( 162) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0029674 k( 163) = ( 0.1022727 0.1022727 0.1022727), wk = 0.0029674 k( 164) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0029674 k( 165) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0029674 k( 166) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0029674 k( 167) = ( 0.1477273 0.1477273 0.1477273), wk = 0.0029674 k( 168) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0029674 k( 169) = ( 0.1704546 0.1704546 0.1704546), wk = 0.0029674 k( 170) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0029674 k( 171) = ( 0.1931818 0.1931818 0.1931818), wk = 0.0029674 k( 172) = ( 0.2045454 0.2045454 0.2045454), wk = 0.0029674 k( 173) = ( 0.2159091 0.2159091 0.2159091), wk = 0.0029674 k( 174) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0029674 k( 175) = ( 0.2386364 0.2386364 0.2386364), wk = 0.0029674 k( 176) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029674 k( 177) = ( 0.2613636 0.2613636 0.2613636), wk = 0.0029674 k( 178) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0029674 k( 179) = ( 0.2840909 0.2840909 0.2840909), wk = 0.0029674 k( 180) = ( 0.2954545 0.2954545 0.2954545), wk = 0.0029674 k( 181) = ( 0.3068182 0.3068182 0.3068182), wk = 0.0029674 k( 182) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0029674 k( 183) = ( 0.3295455 0.3295455 0.3295455), wk = 0.0029674 k( 184) = ( 0.3409091 0.3409091 0.3409091), wk = 0.0029674 k( 185) = ( 0.3522727 0.3522727 0.3522727), wk = 0.0029674 k( 186) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0029674 k( 187) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0029674 k( 188) = ( 0.3863636 0.3863636 0.3863636), wk = 0.0029674 k( 189) = ( 0.3977273 0.3977273 0.3977273), wk = 0.0029674 k( 190) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0029674 k( 191) = ( 0.4204545 0.4204545 0.4204545), wk = 0.0029674 k( 192) = ( 0.4318182 0.4318182 0.4318182), wk = 0.0029674 k( 193) = ( 0.4431818 0.4431818 0.4431818), wk = 0.0029674 k( 194) = ( 0.4545455 0.4545455 0.4545454), 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 0.5725806), wk = 0.0029674 k( 218) = ( 0.5766129 0.3467742 0.5766129), wk = 0.0029674 k( 219) = ( 0.5806452 0.3387097 0.5806452), wk = 0.0029674 k( 220) = ( 0.5846774 0.3306452 0.5846774), wk = 0.0029674 k( 221) = ( 0.5887097 0.3225807 0.5887097), wk = 0.0029674 k( 222) = ( 0.5927419 0.3145161 0.5927419), wk = 0.0029674 k( 223) = ( 0.5967742 0.3064516 0.5967742), wk = 0.0029674 k( 224) = ( 0.6008064 0.2983871 0.6008064), wk = 0.0029674 k( 225) = ( 0.6048387 0.2903226 0.6048387), wk = 0.0029674 k( 226) = ( 0.6088710 0.2822581 0.6088710), wk = 0.0029674 k( 227) = ( 0.6129032 0.2741935 0.6129032), wk = 0.0029674 k( 228) = ( 0.6169355 0.2661290 0.6169355), wk = 0.0029674 k( 229) = ( 0.6209677 0.2580645 0.6209677), wk = 0.0029674 k( 230) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029674 k( 231) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029674 k( 232) = ( 0.6180556 0.2500000 0.6319444), wk = 0.0029674 k( 233) = ( 0.6111111 0.2500000 0.6388889), wk = 0.0029674 k( 234) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0029674 k( 235) = ( 0.5972222 0.2500000 0.6527778), wk = 0.0029674 k( 236) = ( 0.5902778 0.2500000 0.6597222), wk = 0.0029674 k( 237) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0029674 k( 238) = ( 0.5763889 0.2500000 0.6736111), wk = 0.0029674 k( 239) = ( 0.5694444 0.2500000 0.6805556), wk = 0.0029674 k( 240) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0029674 k( 241) = ( 0.5555556 0.2500000 0.6944444), wk = 0.0029674 k( 242) = ( 0.5486111 0.2500000 0.7013889), wk = 0.0029674 k( 243) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0029674 k( 244) = ( 0.5347222 0.2500000 0.7152778), wk = 0.0029674 k( 245) = ( 0.5277778 0.2500000 0.7222222), wk = 0.0029674 k( 246) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0029674 k( 247) = ( 0.5138889 0.2500000 0.7361111), wk = 0.0029674 k( 248) = ( 0.5069444 0.2500000 0.7430556), wk = 0.0029674 k( 249) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029674 k( 250) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029674 k( 251) = ( 0.5000000 0.2569444 0.7430556), wk = 0.0029674 k( 252) = ( 0.5000000 0.2638889 0.7361111), wk = 0.0029674 k( 253) = ( 0.5000000 0.2708333 0.7291667), wk = 0.0029674 k( 254) = ( 0.5000000 0.2777778 0.7222222), wk = 0.0029674 k( 255) = ( 0.5000000 0.2847222 0.7152778), wk = 0.0029674 k( 256) = ( 0.5000000 0.2916667 0.7083333), wk = 0.0029674 k( 257) = ( 0.5000000 0.2986111 0.7013889), wk = 0.0029674 k( 258) = ( 0.5000000 0.3055556 0.6944444), wk = 0.0029674 k( 259) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0029674 k( 260) = ( 0.5000000 0.3194444 0.6805556), wk = 0.0029674 k( 261) = ( 0.5000000 0.3263889 0.6736111), wk = 0.0029674 k( 262) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0029674 k( 263) = ( 0.5000000 0.3402778 0.6597222), wk = 0.0029674 k( 264) = ( 0.5000000 0.3472222 0.6527778), wk = 0.0029674 k( 265) = ( 0.5000000 0.3541667 0.6458333), wk = 0.0029674 k( 266) = ( 0.5000000 0.3611111 0.6388889), wk = 0.0029674 k( 267) = ( 0.5000000 0.3680556 0.6319444), wk = 0.0029674 k( 268) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0029674 k( 269) = ( 0.5000000 0.3819444 0.6180556), wk = 0.0029674 k( 270) = ( 0.5000000 0.3888889 0.6111111), wk = 0.0029674 k( 271) = ( 0.5000000 0.3958333 0.6041667), wk = 0.0029674 k( 272) = ( 0.5000000 0.4027778 0.5972222), wk = 0.0029674 k( 273) = ( 0.5000000 0.4097222 0.5902778), wk = 0.0029674 k( 274) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0029674 k( 275) = ( 0.5000000 0.4236111 0.5763889), wk = 0.0029674 k( 276) = ( 0.5000000 0.4305556 0.5694444), wk = 0.0029674 k( 277) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0029674 k( 278) = ( 0.5000000 0.4444444 0.5555556), wk = 0.0029674 k( 279) = ( 0.5000000 0.4513889 0.5486111), wk = 0.0029674 k( 280) = ( 0.5000000 0.4583333 0.5416667), wk = 0.0029674 k( 281) = ( 0.5000000 0.4652778 0.5347222), wk = 0.0029674 k( 282) = ( 0.5000000 0.4722222 0.5277778), wk = 0.0029674 k( 283) = ( 0.5000000 0.4791667 0.5208333), wk = 0.0029674 k( 284) = ( 0.5000000 0.4861111 0.5138889), wk = 0.0029674 k( 285) = ( 0.5000000 0.4930556 0.5069444), wk = 0.0029674 k( 286) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 287) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 288) = ( 0.4959677 0.4959677 0.5080645), wk = 0.0029674 k( 289) = ( 0.4919355 0.4919355 0.5161290), wk = 0.0029674 k( 290) = ( 0.4879032 0.4879032 0.5241936), wk = 0.0029674 k( 291) = ( 0.4838710 0.4838710 0.5322581), wk = 0.0029674 k( 292) = ( 0.4798387 0.4798387 0.5403226), wk = 0.0029674 k( 293) = ( 0.4758064 0.4758064 0.5483871), wk = 0.0029674 k( 294) = ( 0.4717742 0.4717742 0.5564516), wk = 0.0029674 k( 295) = ( 0.4677419 0.4677419 0.5645161), wk = 0.0029674 k( 296) = ( 0.4637097 0.4637097 0.5725807), 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: 113395 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 ( 426, 28) NL pseudopotentials 0.20 Mb ( 213, 62) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3151) G-vector shells 0.01 Mb ( 700) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.73 Mb ( 426, 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 2.5 secs Computing kpt #: 2 total cpu time spent up to now is 2.9 secs Computing kpt #: 3 total cpu time spent up to now is 3.2 secs Computing kpt #: 4 total cpu time spent up to now is 3.6 secs Computing kpt #: 5 total cpu time spent up to now is 4.0 secs Computing kpt #: 6 total cpu time spent up to now is 5.3 secs Computing kpt #: 7 total cpu time spent up to now is 5.7 secs Computing kpt #: 8 total cpu time spent up to now is 6.0 secs Computing kpt #: 9 total cpu time spent up to now is 6.4 secs Computing kpt #: 10 total cpu time spent up to now is 6.8 secs Computing kpt #: 11 total cpu time spent up to now is 7.2 secs Computing kpt #: 12 total cpu time spent up to now is 7.6 secs Computing kpt #: 13 total cpu time spent up to now is 8.0 secs Computing kpt #: 14 total cpu time spent up to now is 8.4 secs Computing kpt #: 15 total cpu time spent up to now is 8.8 secs Computing kpt #: 16 total cpu time spent up to now is 9.2 secs Computing kpt #: 17 total cpu time spent up to now is 9.6 secs Computing kpt #: 18 total cpu time spent up to now is 10.0 secs Computing kpt #: 19 total cpu time spent up to now is 10.5 secs Computing kpt #: 20 total cpu time spent up to now is 10.9 secs Computing kpt #: 21 total cpu time spent up to now is 11.2 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 12.8 secs Computing kpt #: 26 total cpu time spent up to now is 13.2 secs Computing kpt #: 27 total cpu time spent up to now is 13.6 secs Computing kpt #: 28 total cpu time spent up to now is 14.0 secs Computing kpt #: 29 total cpu time spent up to now is 14.5 secs Computing kpt #: 30 total cpu time spent up to now is 14.9 secs Computing kpt #: 31 total cpu time spent up to now is 15.3 secs Computing kpt #: 32 total cpu time spent up to now is 15.7 secs Computing kpt #: 33 total cpu time spent up to now is 16.1 secs Computing kpt #: 34 total cpu time spent up to now is 16.5 secs Computing kpt #: 35 total cpu time spent up to now is 17.0 secs Computing kpt #: 36 total cpu time spent up to now is 17.4 secs Computing kpt #: 37 total cpu time spent up to now is 17.8 secs Computing kpt #: 38 total cpu time spent up to now is 18.2 secs Computing kpt #: 39 total cpu time spent up to now is 18.7 secs Computing kpt #: 40 total cpu time spent up to now is 19.1 secs Computing kpt #: 41 total cpu time spent up to now is 19.5 secs Computing kpt #: 42 total cpu time spent up to now is 20.0 secs Computing kpt #: 43 total cpu time spent up to now is 20.4 secs Computing kpt #: 44 total cpu time spent up to now is 20.8 secs Computing kpt #: 45 total cpu time spent up to now is 21.2 secs Computing kpt #: 46 total cpu time spent up to now is 21.6 secs Computing kpt #: 47 total cpu time spent up to now is 22.1 secs Computing kpt #: 48 total cpu time spent up to now is 22.6 secs Computing kpt #: 49 total cpu time spent up to now is 23.2 secs Computing kpt #: 50 total cpu time spent up to now is 23.7 secs Computing kpt #: 51 total cpu time spent up to now is 24.2 secs Computing kpt #: 52 total cpu time spent up to now is 24.7 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 25.7 secs Computing kpt #: 55 total cpu time spent up to now is 26.2 secs Computing kpt #: 56 total cpu time spent up to now is 26.7 secs Computing kpt #: 57 total cpu time spent up to now is 27.2 secs Computing kpt #: 58 total cpu time spent up to now is 27.7 secs Computing kpt #: 59 total cpu time spent up to now is 28.2 secs Computing kpt #: 60 total cpu time spent up to now is 28.7 secs Computing kpt #: 61 total cpu time spent up to now is 29.2 secs Computing kpt #: 62 total cpu time spent up to now is 29.6 secs Computing kpt #: 63 total cpu time spent up to now is 30.1 secs Computing kpt #: 64 total cpu time spent up to now is 30.5 secs Computing kpt #: 65 total cpu time spent up to now is 30.9 secs Computing kpt #: 66 total cpu time spent up to now is 31.3 secs Computing kpt #: 67 total cpu time spent up to now is 31.7 secs Computing kpt #: 68 total cpu time spent up to now is 32.1 secs Computing kpt #: 69 total cpu time spent up to now is 32.5 secs Computing kpt #: 70 total cpu time spent up to now is 32.9 secs Computing kpt #: 71 total cpu time spent up to now is 33.3 secs Computing kpt #: 72 total cpu time spent up to now is 33.7 secs Computing kpt #: 73 total cpu time spent up to now is 34.1 secs Computing kpt #: 74 total cpu time spent up to now is 34.6 secs Computing kpt #: 75 total cpu time spent up to now is 35.0 secs Computing kpt #: 76 total cpu time spent up to now is 35.3 secs Computing kpt #: 77 total cpu time spent up to now is 35.7 secs Computing kpt #: 78 total cpu time spent up to now is 36.1 secs Computing kpt #: 79 total cpu time spent up to now is 36.4 secs Computing kpt #: 80 total cpu time spent up to now is 36.9 secs Computing kpt #: 81 total cpu time spent up to now is 37.3 secs Computing kpt #: 82 total cpu time spent up to now is 37.7 secs Computing kpt #: 83 total cpu time spent up to now is 38.0 secs Computing kpt #: 84 total cpu time spent up to now is 38.5 secs Computing kpt #: 85 total cpu time spent up to now is 38.9 secs Computing kpt #: 86 total cpu time spent up to now is 39.3 secs Computing kpt #: 87 total cpu time spent up to now is 39.7 secs Computing kpt #: 88 total cpu time spent up to now is 40.1 secs Computing kpt #: 89 total cpu time spent up to now is 40.5 secs Computing kpt #: 90 total cpu time spent up to now is 40.9 secs Computing kpt #: 91 total cpu time spent up to now is 41.3 secs Computing kpt #: 92 total cpu time spent up to now is 41.7 secs Computing kpt #: 93 total cpu time spent up to now is 42.1 secs Computing kpt #: 94 total cpu time spent up to now is 42.6 secs Computing kpt #: 95 total cpu time spent up to now is 43.0 secs Computing kpt #: 96 total cpu time spent up to now is 43.4 secs Computing kpt #: 97 total cpu time spent up to now is 43.8 secs Computing kpt #: 98 total cpu time spent up to now is 44.3 secs Computing kpt #: 99 total cpu time spent up to now is 44.7 secs Computing kpt #: 100 total cpu time spent up to now is 45.1 secs Computing kpt #: 101 total cpu time spent up to now is 45.6 secs Computing kpt #: 102 total cpu time spent up to now is 46.0 secs Computing kpt #: 103 total cpu time spent up to now is 46.5 secs Computing kpt #: 104 total cpu time spent up to now is 46.9 secs Computing kpt #: 105 total cpu time spent up to now is 47.4 secs Computing kpt #: 106 total cpu time spent up to now is 47.8 secs Computing kpt #: 107 total cpu time spent up to now is 48.2 secs Computing kpt #: 108 total cpu time spent up to now is 48.7 secs Computing kpt #: 109 total cpu time spent up to now is 49.1 secs Computing kpt #: 110 total cpu time spent up to now is 49.5 secs Computing kpt #: 111 total cpu time spent up to now is 50.0 secs Computing kpt #: 112 total cpu time spent up to now is 50.4 secs Computing kpt #: 113 total cpu time spent up to now is 50.7 secs Computing kpt #: 114 total cpu time spent up to now is 51.1 secs Computing kpt #: 115 total cpu time spent up to now is 51.6 secs Computing kpt #: 116 total cpu time spent up to now is 52.0 secs Computing kpt #: 117 total cpu time spent up to now is 52.4 secs Computing kpt #: 118 total cpu time spent up to now is 52.8 secs Computing kpt #: 119 total cpu time spent up to now is 53.2 secs Computing kpt #: 120 total cpu time spent up to now is 53.7 secs Computing kpt #: 121 total cpu time spent up to now is 54.1 secs Computing kpt #: 122 total cpu time spent up to now is 54.5 secs Computing kpt #: 123 total cpu time spent up to now is 54.9 secs Computing kpt #: 124 total cpu time spent up to now is 55.3 secs Computing kpt #: 125 total cpu time spent up to now is 55.7 secs Computing kpt #: 126 total cpu time spent up to now is 56.1 secs Computing kpt #: 127 total cpu time spent up to now is 56.5 secs Computing kpt #: 128 total cpu time spent up to now is 56.9 secs Computing kpt #: 129 total cpu time spent up to now is 57.3 secs Computing kpt #: 130 total cpu time spent up to now is 57.7 secs Computing kpt #: 131 total cpu time spent up to now is 58.1 secs Computing kpt #: 132 total cpu time spent up to now is 58.5 secs Computing kpt #: 133 total cpu time spent up to now is 58.9 secs Computing kpt #: 134 total cpu time spent up to now is 59.3 secs Computing kpt #: 135 total cpu time spent up to now is 59.7 secs Computing kpt #: 136 total cpu time spent up to now is 60.1 secs Computing kpt #: 137 total cpu time spent up to now is 60.5 secs Computing kpt #: 138 total cpu time spent up to now is 60.9 secs Computing kpt #: 139 total cpu time spent up to now is 61.3 secs Computing kpt #: 140 total cpu time spent up to now is 61.7 secs Computing kpt #: 141 total cpu time spent up to now is 62.0 secs Computing kpt #: 142 total cpu time spent up to now is 62.5 secs Computing kpt #: 143 total cpu time spent up to now is 62.8 secs Computing kpt #: 144 total cpu time spent up to now is 63.3 secs Computing kpt #: 145 total cpu time spent up to now is 63.7 secs Computing kpt #: 146 total cpu time spent up to now is 64.1 secs Computing kpt #: 147 total cpu time spent up to now is 64.4 secs Computing kpt #: 148 total cpu time spent up to now is 64.8 secs Computing kpt #: 149 total cpu time spent up to now is 65.2 secs Computing kpt #: 150 total cpu time spent up to now is 65.6 secs Computing kpt #: 151 total cpu time spent up to now is 66.0 secs Computing kpt #: 152 total cpu time spent up to now is 66.3 secs Computing kpt #: 153 total cpu time spent up to now is 66.7 secs Computing kpt #: 154 total cpu time spent up to now is 67.0 secs Computing kpt #: 155 total cpu time spent up to now is 67.5 secs Computing kpt #: 156 total cpu time spent up to now is 67.9 secs Computing kpt #: 157 total cpu time spent up to now is 68.2 secs Computing kpt #: 158 total cpu time spent up to now is 68.6 secs Computing kpt #: 159 total cpu time spent up to now is 69.0 secs Computing kpt #: 160 total cpu time spent up to now is 69.5 secs Computing kpt #: 161 total cpu time spent up to now is 69.9 secs Computing kpt #: 162 total cpu time spent up to now is 70.3 secs Computing kpt #: 163 total cpu time spent up to now is 70.7 secs Computing kpt #: 164 total cpu time spent up to now is 71.0 secs Computing kpt #: 165 total cpu time spent up to now is 71.4 secs Computing kpt #: 166 total cpu time spent up to now is 71.8 secs Computing kpt #: 167 total cpu time spent up to now is 72.1 secs Computing kpt #: 168 total cpu time spent up to now is 72.5 secs Computing kpt #: 169 total cpu time spent up to now is 72.9 secs Computing kpt #: 170 total cpu time spent up to now is 73.3 secs Computing kpt #: 171 total cpu time spent up to now is 73.7 secs Computing kpt #: 172 total cpu time spent up to now is 74.1 secs Computing kpt #: 173 total cpu time spent up to now is 74.5 secs Computing kpt #: 174 total cpu time spent up to now is 74.9 secs Computing kpt #: 175 total cpu time spent up to now is 75.3 secs Computing kpt #: 176 total cpu time spent up to now is 75.7 secs Computing kpt #: 177 total cpu time spent up to now is 76.1 secs Computing kpt #: 178 total cpu time spent up to now is 76.5 secs Computing kpt #: 179 total cpu time spent up to now is 76.9 secs Computing kpt #: 180 total cpu time spent up to now is 77.3 secs Computing kpt #: 181 total cpu time spent up to now is 77.7 secs Computing kpt #: 182 total cpu time spent up to now is 78.1 secs Computing kpt #: 183 total cpu time spent up to now is 78.5 secs Computing kpt #: 184 total cpu time spent up to now is 78.9 secs Computing kpt #: 185 total cpu time spent up to now is 79.3 secs Computing kpt #: 186 total cpu time spent up to now is 79.7 secs Computing kpt #: 187 total cpu time spent up to now is 80.1 secs Computing kpt #: 188 total cpu time spent up to now is 80.5 secs Computing kpt #: 189 total cpu time spent up to now is 80.9 secs Computing kpt #: 190 total cpu time spent up to now is 81.3 secs Computing kpt #: 191 total cpu time spent up to now is 81.7 secs Computing kpt #: 192 total cpu time spent up to now is 82.1 secs Computing kpt #: 193 total cpu time spent up to now is 82.5 secs Computing kpt #: 194 total cpu time spent up to now is 82.9 secs Computing kpt #: 195 total cpu time spent up to now is 83.4 secs Computing kpt #: 196 total cpu time spent up to now is 83.8 secs Computing kpt #: 197 total cpu time spent up to now is 84.1 secs Computing kpt #: 198 total cpu time spent up to now is 84.5 secs Computing kpt #: 199 total cpu time spent up to now is 84.9 secs Computing kpt #: 200 total cpu time spent up to now is 85.3 secs Computing kpt #: 201 total cpu time spent up to now is 85.8 secs Computing kpt #: 202 total cpu time spent up to now is 86.2 secs Computing kpt #: 203 total cpu time spent up to now is 86.6 secs Computing kpt #: 204 total cpu time spent up to now is 87.0 secs Computing kpt #: 205 total cpu time spent up to now is 87.4 secs Computing kpt #: 206 total cpu time spent up to now is 87.8 secs Computing kpt #: 207 total cpu time spent up to now is 88.2 secs Computing kpt #: 208 total cpu time spent up to now is 88.6 secs Computing kpt #: 209 total cpu time spent up to now is 89.0 secs Computing kpt #: 210 total cpu time spent up to now is 89.4 secs Computing kpt #: 211 total cpu time spent up to now is 89.8 secs Computing kpt #: 212 total cpu time spent up to now is 90.2 secs Computing kpt #: 213 total cpu time spent up to now is 90.6 secs Computing kpt #: 214 total cpu time spent up to now is 91.1 secs Computing kpt #: 215 total cpu time spent up to now is 91.5 secs Computing kpt #: 216 total cpu time spent up to now is 91.9 secs Computing kpt #: 217 total cpu time spent up to now is 92.3 secs Computing kpt #: 218 total cpu time spent up to now is 92.8 secs Computing kpt #: 219 total cpu time spent up to now is 93.2 secs Computing kpt #: 220 total cpu time spent up to now is 93.6 secs Computing kpt #: 221 total cpu time spent up to now is 94.0 secs Computing kpt #: 222 total cpu time spent up to now is 94.4 secs Computing kpt #: 223 total cpu time spent up to now is 94.8 secs Computing kpt #: 224 total cpu time spent up to now is 95.2 secs Computing kpt #: 225 total cpu time spent up to now is 95.7 secs Computing kpt #: 226 total cpu time spent up to now is 96.1 secs Computing kpt #: 227 total cpu time spent up to now is 96.5 secs Computing kpt #: 228 total cpu time spent up to now is 96.9 secs Computing kpt #: 229 total cpu time spent up to now is 97.3 secs Computing kpt #: 230 total cpu time spent up to now is 97.8 secs Computing kpt #: 231 total cpu time spent up to now is 98.2 secs Computing kpt #: 232 total cpu time spent up to now is 98.7 secs Computing kpt #: 233 total cpu time spent up to now is 99.1 secs Computing kpt #: 234 total cpu time spent up to now is 99.6 secs Computing kpt #: 235 total cpu time spent up to now is 100.0 secs Computing kpt #: 236 total cpu time spent up to now is 100.4 secs Computing kpt #: 237 total cpu time spent up to now is 100.8 secs Computing kpt #: 238 total cpu time spent up to now is 101.2 secs Computing kpt #: 239 total cpu time spent up to now is 101.6 secs Computing kpt #: 240 total cpu time spent up to now is 102.0 secs Computing kpt #: 241 total cpu time spent up to now is 102.4 secs Computing kpt #: 242 total cpu time spent up to now is 102.7 secs Computing kpt #: 243 total cpu time spent up to now is 103.1 secs Computing kpt #: 244 total cpu time spent up to now is 103.5 secs Computing kpt #: 245 total cpu time spent up to now is 103.9 secs Computing kpt #: 246 total cpu time spent up to now is 104.3 secs Computing kpt #: 247 total cpu time spent up to now is 107.8 secs Computing kpt #: 248 total cpu time spent up to now is 108.2 secs Computing kpt #: 249 total cpu time spent up to now is 108.6 secs Computing kpt #: 250 total cpu time spent up to now is 108.9 secs Computing kpt #: 251 total cpu time spent up to now is 109.3 secs Computing kpt #: 252 total cpu time spent up to now is 109.6 secs Computing kpt #: 253 total cpu time spent up to now is 110.1 secs Computing kpt #: 254 total cpu time spent up to now is 110.5 secs Computing kpt #: 255 total cpu time spent up to now is 110.9 secs Computing kpt #: 256 total cpu time spent up to now is 111.2 secs Computing kpt #: 257 total cpu time spent up to now is 111.7 secs Computing kpt #: 258 total cpu time spent up to now is 112.1 secs Computing kpt #: 259 total cpu time spent up to now is 112.5 secs Computing kpt #: 260 total cpu time spent up to now is 112.9 secs Computing kpt #: 261 total cpu time spent up to now is 113.3 secs Computing kpt #: 262 total cpu time spent up to now is 113.8 secs Computing kpt #: 263 total cpu time spent up to now is 114.2 secs Computing kpt #: 264 total cpu time spent up to now is 114.6 secs Computing kpt #: 265 total cpu time spent up to now is 115.1 secs Computing kpt #: 266 total cpu time spent up to now is 115.5 secs Computing kpt #: 267 total cpu time spent up to now is 115.9 secs Computing kpt #: 268 total cpu time spent up to now is 116.3 secs Computing kpt #: 269 total cpu time spent up to now is 116.7 secs Computing kpt #: 270 total cpu time spent up to now is 117.1 secs Computing kpt #: 271 total cpu time spent up to now is 117.5 secs Computing kpt #: 272 total cpu time spent up to now is 117.9 secs Computing kpt #: 273 total cpu time spent up to now is 118.3 secs Computing kpt #: 274 total cpu time spent up to now is 118.8 secs Computing kpt #: 275 total cpu time spent up to now is 119.2 secs Computing kpt #: 276 total cpu time spent up to now is 119.6 secs Computing kpt #: 277 total cpu time spent up to now is 120.0 secs Computing kpt #: 278 total cpu time spent up to now is 120.4 secs Computing kpt #: 279 total cpu time spent up to now is 120.8 secs Computing kpt #: 280 total cpu time spent up to now is 121.2 secs Computing kpt #: 281 total cpu time spent up to now is 121.6 secs Computing kpt #: 282 total cpu time spent up to now is 122.0 secs Computing kpt #: 283 total cpu time spent up to now is 122.4 secs Computing kpt #: 284 total cpu time spent up to now is 122.7 secs Computing kpt #: 285 total cpu time spent up to now is 123.2 secs Computing kpt #: 286 total cpu time spent up to now is 123.6 secs Computing kpt #: 287 total cpu time spent up to now is 124.0 secs Computing kpt #: 288 total cpu time spent up to now is 124.4 secs Computing kpt #: 289 total cpu time spent up to now is 124.8 secs Computing kpt #: 290 total cpu time spent up to now is 125.2 secs Computing kpt #: 291 total cpu time spent up to now is 125.6 secs Computing kpt #: 292 total cpu time spent up to now is 126.0 secs Computing kpt #: 293 total cpu time spent up to now is 126.4 secs Computing kpt #: 294 total cpu time spent up to now is 126.8 secs Computing kpt #: 295 total cpu time spent up to now is 127.2 secs Computing kpt #: 296 total cpu time spent up to now is 127.7 secs Computing kpt #: 297 total cpu time spent up to now is 128.1 secs Computing kpt #: 298 total cpu time spent up to now is 128.5 secs Computing kpt #: 299 total cpu time spent up to now is 128.9 secs Computing kpt #: 300 total cpu time spent up to now is 129.3 secs Computing kpt #: 301 total cpu time spent up to now is 129.8 secs Computing kpt #: 302 total cpu time spent up to now is 130.2 secs Computing kpt #: 303 total cpu time spent up to now is 130.6 secs Computing kpt #: 304 total cpu time spent up to now is 131.0 secs Computing kpt #: 305 total cpu time spent up to now is 131.4 secs Computing kpt #: 306 total cpu time spent up to now is 131.8 secs Computing kpt #: 307 total cpu time spent up to now is 132.2 secs Computing kpt #: 308 total cpu time spent up to now is 132.7 secs Computing kpt #: 309 total cpu time spent up to now is 133.1 secs Computing kpt #: 310 total cpu time spent up to now is 133.6 secs Computing kpt #: 311 total cpu time spent up to now is 134.0 secs Computing kpt #: 312 total cpu time spent up to now is 134.4 secs Computing kpt #: 313 total cpu time spent up to now is 134.9 secs Computing kpt #: 314 total cpu time spent up to now is 135.3 secs Computing kpt #: 315 total cpu time spent up to now is 135.7 secs Computing kpt #: 316 total cpu time spent up to now is 136.2 secs Computing kpt #: 317 total cpu time spent up to now is 136.6 secs Computing kpt #: 318 total cpu time spent up to now is 137.0 secs Computing kpt #: 319 total cpu time spent up to now is 137.4 secs Computing kpt #: 320 total cpu time spent up to now is 137.8 secs Computing kpt #: 321 total cpu time spent up to now is 138.6 secs Computing kpt #: 322 total cpu time spent up to now is 139.1 secs Computing kpt #: 323 total cpu time spent up to now is 139.7 secs Computing kpt #: 324 total cpu time spent up to now is 140.2 secs Computing kpt #: 325 total cpu time spent up to now is 140.7 secs Computing kpt #: 326 total cpu time spent up to now is 141.1 secs Computing kpt #: 327 total cpu time spent up to now is 141.6 secs Computing kpt #: 328 total cpu time spent up to now is 142.0 secs Computing kpt #: 329 total cpu time spent up to now is 142.5 secs Computing kpt #: 330 total cpu time spent up to now is 143.0 secs Computing kpt #: 331 total cpu time spent up to now is 143.4 secs Computing kpt #: 332 total cpu time spent up to now is 143.9 secs Computing kpt #: 333 total cpu time spent up to now is 144.4 secs Computing kpt #: 334 total cpu time spent up to now is 144.9 secs Computing kpt #: 335 total cpu time spent up to now is 145.4 secs Computing kpt #: 336 total cpu time spent up to now is 145.9 secs Computing kpt #: 337 total cpu time spent up to now is 146.4 secs ethr = 5.00E-08, avg # of iterations = 15.9 total cpu time spent up to now is 146.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 7391 PWs) bands (ev): -39.8264 -39.8264 -4.7300 -4.7300 -2.4653 -2.4653 -2.4653 -2.4653 -1.8875 -1.8875 -1.7226 -1.7226 -1.7226 -1.7226 6.4379 6.4379 6.6206 6.6206 6.7058 6.7058 6.7058 6.7058 9.6306 9.6306 9.9043 9.9043 9.9043 9.9043 k = 0.0098-0.0057 0.0080 ( 7391 PWs) bands (ev): -39.8264 -39.8264 -4.7294 -4.7294 -2.4659 -2.4659 -2.4645 -2.4645 -1.8873 -1.8873 -1.7234 -1.7234 -1.7217 -1.7217 6.4083 6.4083 6.5750 6.5750 6.7011 6.7011 6.7769 6.7769 9.6341 9.6341 9.9054 9.9054 9.9093 9.9093 k = 0.0196-0.0113 0.0160 ( 7391 PWs) bands (ev): -39.8264 -39.8264 -4.7276 -4.7276 -2.4662 -2.4662 -2.4633 -2.4633 -1.8868 -1.8868 -1.7243 -1.7243 -1.7207 -1.7207 6.3273 6.3273 6.5339 6.5339 6.6871 6.6871 6.8870 6.8870 9.6441 9.6441 9.9093 9.9093 9.9241 9.9241 k = 0.0294-0.0170 0.0240 ( 7383 PWs) bands (ev): -39.8264 -39.8264 -4.7247 -4.7247 -2.4662 -2.4662 -2.4619 -2.4619 -1.8859 -1.8859 -1.7250 -1.7250 -1.7196 -1.7196 6.2215 6.2215 6.5034 6.5034 6.6642 6.6642 7.0034 7.0034 9.6590 9.6590 9.9171 9.9171 9.9486 9.9486 k = 0.0392-0.0226 0.0320 ( 7371 PWs) bands (ev): -39.8264 -39.8264 -4.7207 -4.7207 -2.4661 -2.4661 -2.4602 -2.4602 -1.8846 -1.8846 -1.7258 -1.7258 -1.7184 -1.7184 6.1075 6.1075 6.4718 6.4718 6.6328 6.6328 7.1218 7.1218 9.6763 9.6763 9.9309 9.9309 9.9824 9.9824 k = 0.0490-0.0283 0.0400 ( 7363 PWs) bands (ev): -39.8264 -39.8264 -4.7155 -4.7155 -2.4657 -2.4657 -2.4581 -2.4581 -1.8829 -1.8829 -1.7266 -1.7266 -1.7171 -1.7171 5.9904 5.9904 6.4354 6.4354 6.5938 6.5938 7.2407 7.2407 9.6925 9.6925 9.9536 9.9536 10.0249 10.0249 k = 0.0588-0.0340 0.0480 ( 7359 PWs) bands (ev): -39.8264 -39.8264 -4.7092 -4.7092 -2.4652 -2.4652 -2.4556 -2.4556 -1.8809 -1.8809 -1.7274 -1.7274 -1.7156 -1.7156 5.8722 5.8722 6.3936 6.3936 6.5477 6.5477 7.3592 7.3592 9.7043 9.7043 9.9876 9.9876 10.0758 10.0758 k = 0.0686-0.0396 0.0560 ( 7351 PWs) bands (ev): -39.8264 -39.8264 -4.7019 -4.7019 -2.4644 -2.4644 -2.4528 -2.4528 -1.8785 -1.8785 -1.7282 -1.7282 -1.7140 -1.7140 5.7538 5.7538 6.3465 6.3465 6.4955 6.4955 7.4767 7.4767 9.7101 9.7101 10.0340 10.0340 10.1343 10.1343 k = 0.0784-0.0453 0.0640 ( 7355 PWs) bands (ev): -39.8264 -39.8264 -4.6935 -4.6935 -2.4635 -2.4635 -2.4496 -2.4496 -1.8757 -1.8757 -1.7290 -1.7290 -1.7122 -1.7122 5.6354 5.6354 6.2945 6.2945 6.4379 6.4379 7.5927 7.5927 9.7097 9.7097 10.0920 10.0920 10.1999 10.1999 k = 0.0882-0.0509 0.0720 ( 7347 PWs) bands (ev): -39.8264 -39.8264 -4.6840 -4.6840 -2.4624 -2.4624 -2.4460 -2.4460 -1.8726 -1.8726 -1.7298 -1.7298 -1.7102 -1.7102 5.5173 5.5173 6.2382 6.2382 6.3756 6.3756 7.7068 7.7068 9.7039 9.7039 10.1600 10.1600 10.2719 10.2719 k = 0.0980-0.0566 0.0800 ( 7347 PWs) bands (ev): -39.8264 -39.8264 -4.6736 -4.6736 -2.4612 -2.4612 -2.4420 -2.4420 -1.8691 -1.8691 -1.7306 -1.7306 -1.7080 -1.7080 5.3997 5.3997 6.1781 6.1781 6.3096 6.3096 7.8184 7.8184 9.6936 9.6936 10.2364 10.2364 10.3498 10.3498 k = 0.1078-0.0623 0.0881 ( 7363 PWs) bands (ev): -39.8264 -39.8264 -4.6622 -4.6622 -2.4599 -2.4599 -2.4376 -2.4376 -1.8652 -1.8652 -1.7314 -1.7314 -1.7056 -1.7056 5.2826 5.2826 6.1148 6.1148 6.2404 6.2404 7.9268 7.9268 9.6796 9.6796 10.3196 10.3196 10.4331 10.4331 k = 0.1176-0.0679 0.0961 ( 7363 PWs) bands (ev): -39.8264 -39.8264 -4.6499 -4.6499 -2.4584 -2.4584 -2.4327 -2.4327 -1.8610 -1.8610 -1.7322 -1.7322 -1.7029 -1.7029 5.1661 5.1661 6.0489 6.0489 6.1686 6.1686 8.0316 8.0316 9.6622 9.6622 10.4086 10.4086 10.5212 10.5212 k = 0.1275-0.0736 0.1041 ( 7367 PWs) bands (ev): -39.8264 -39.8264 -4.6368 -4.6368 -2.4568 -2.4568 -2.4274 -2.4274 -1.8564 -1.8564 -1.7329 -1.7329 -1.7000 -1.7000 5.0503 5.0503 5.9807 5.9807 6.0948 6.0948 8.1321 8.1321 9.6416 9.6416 10.5025 10.5025 10.6136 10.6136 k = 0.1373-0.0792 0.1121 ( 7347 PWs) bands (ev): -39.8264 -39.8264 -4.6229 -4.6229 -2.4551 -2.4551 -2.4217 -2.4217 -1.8514 -1.8514 -1.7336 -1.7336 -1.6968 -1.6968 4.9351 4.9351 5.9109 5.9109 6.0195 6.0195 8.2276 8.2276 9.6178 9.6178 10.6005 10.6005 10.7100 10.7100 k = 0.1471-0.0849 0.1201 ( 7335 PWs) bands (ev): -39.8263 -39.8263 -4.6082 -4.6082 -2.4533 -2.4533 -2.4154 -2.4154 -1.8461 -1.8461 -1.7342 -1.7342 -1.6934 -1.6934 4.8206 4.8206 5.8397 5.8397 5.9432 5.9432 8.3175 8.3175 9.5905 9.5905 10.7020 10.7020 10.8100 10.8100 k = 0.1569-0.0906 0.1281 ( 7359 PWs) bands (ev): -39.8264 -39.8264 -4.5929 -4.5929 -2.4514 -2.4514 -2.4087 -2.4087 -1.8406 -1.8406 -1.7347 -1.7347 -1.6895 -1.6895 4.7069 4.7069 5.7677 5.7677 5.8663 5.8663 8.4011 8.4011 9.5595 9.5595 10.8066 10.8066 10.9133 10.9133 k = 0.1667-0.0962 0.1361 ( 7367 PWs) bands (ev): -39.8263 -39.8263 -4.5769 -4.5769 -2.4495 -2.4495 -2.4016 -2.4016 -1.8347 -1.8347 -1.7351 -1.7351 -1.6853 -1.6853 4.5939 4.5939 5.6950 5.6950 5.7890 5.7890 8.4779 8.4779 9.5245 9.5245 10.9139 10.9139 11.0195 11.0195 k = 0.1765-0.1019 0.1441 ( 7327 PWs) bands (ev): -39.8263 -39.8263 -4.5604 -4.5604 -2.4475 -2.4475 -2.3940 -2.3940 -1.8286 -1.8286 -1.7353 -1.7353 -1.6808 -1.6808 4.4817 4.4817 5.6221 5.6221 5.7118 5.7118 8.5475 8.5475 9.4851 9.4851 11.0235 11.0235 11.1285 11.1285 k = 0.1863-0.1075 0.1521 ( 7331 PWs) bands (ev): -39.8263 -39.8263 -4.5435 -4.5435 -2.4454 -2.4454 -2.3859 -2.3859 -1.8223 -1.8223 -1.7354 -1.7354 -1.6757 -1.6757 4.3703 4.3703 5.5492 5.5492 5.6349 5.6349 8.6094 8.6094 9.4411 9.4411 11.1353 11.1353 11.2399 11.2399 k = 0.1961-0.1132 0.1601 ( 7331 PWs) bands (ev): -39.8263 -39.8263 -4.5261 -4.5261 -2.4433 -2.4433 -2.3774 -2.3774 -1.8159 -1.8159 -1.7351 -1.7351 -1.6701 -1.6701 4.2597 4.2597 5.4767 5.4767 5.5585 5.5585 8.6637 8.6637 9.3925 9.3925 11.2490 11.2490 11.3537 11.3537 k = 0.2059-0.1189 0.1681 ( 7339 PWs) bands (ev): -39.8263 -39.8263 -4.5085 -4.5085 -2.4412 -2.4412 -2.3685 -2.3685 -1.8094 -1.8094 -1.7346 -1.7346 -1.6640 -1.6640 4.1499 4.1499 5.4046 5.4046 5.4829 5.4829 8.7100 8.7100 9.3392 9.3392 11.3643 11.3643 11.4696 11.4696 k = 0.2157-0.1245 0.1761 ( 7339 PWs) bands (ev): -39.8263 -39.8263 -4.4905 -4.4905 -2.4390 -2.4390 -2.3591 -2.3591 -1.8031 -1.8031 -1.7336 -1.7336 -1.6572 -1.6572 4.0410 4.0410 5.3333 5.3333 5.4083 5.4083 8.7487 8.7487 9.2819 9.2819 11.4813 11.4813 11.5875 11.5875 k = 0.2255-0.1302 0.1841 ( 7343 PWs) bands (ev): -39.8263 -39.8263 -4.4724 -4.4724 -2.4368 -2.4368 -2.3494 -2.3494 -1.7969 -1.7969 -1.7322 -1.7322 -1.6496 -1.6496 3.9331 3.9331 5.2629 5.2629 5.3349 5.3349 8.7795 8.7795 9.2212 9.2212 11.5996 11.5996 11.7073 11.7073 k = 0.2353-0.1358 0.1921 ( 7331 PWs) bands (ev): -39.8263 -39.8263 -4.4543 -4.4543 -2.4346 -2.4346 -2.3394 -2.3394 -1.7912 -1.7912 -1.7303 -1.7303 -1.6411 -1.6411 3.8261 3.8261 5.1936 5.1936 5.2628 5.2628 8.8024 8.8024 9.1586 9.1586 11.7194 11.7194 11.8289 11.8289 k = 0.2451-0.1415 0.2001 ( 7331 PWs) bands (ev): -39.8263 -39.8263 -4.4361 -4.4361 -2.4325 -2.4325 -2.3290 -2.3290 -1.7859 -1.7859 -1.7277 -1.7277 -1.6317 -1.6317 3.7202 3.7202 5.1256 5.1256 5.1922 5.1922 8.8164 8.8164 9.0961 9.0961 11.8405 11.8405 11.9521 11.9521 k = 0.2549-0.1472 0.2081 ( 7331 PWs) bands (ev): -39.8263 -39.8263 -4.4180 -4.4180 -2.4303 -2.4303 -2.3184 -2.3184 -1.7813 -1.7813 -1.7245 -1.7245 -1.6213 -1.6213 3.6154 3.6154 5.0591 5.0591 5.1232 5.1232 8.8189 8.8189 9.0379 9.0379 11.9629 11.9629 12.0770 12.0770 k = 0.2647-0.1528 0.2161 ( 7331 PWs) bands (ev): -39.8263 -39.8263 -4.4001 -4.4001 -2.4282 -2.4282 -2.3076 -2.3076 -1.7773 -1.7773 -1.7207 -1.7207 -1.6096 -1.6096 3.5118 3.5118 4.9941 4.9941 5.0561 5.0561 8.8044 8.8044 8.9908 8.9908 12.0865 12.0865 12.2035 12.2035 k = 0.2745-0.1585 0.2241 ( 7315 PWs) bands (ev): -39.8262 -39.8262 -4.3823 -4.3823 -2.4262 -2.4262 -2.2966 -2.2966 -1.7740 -1.7740 -1.7163 -1.7163 -1.5967 -1.5967 3.4096 3.4096 4.9308 4.9308 4.9908 4.9908 8.7683 8.7683 8.9609 8.9609 12.2116 12.2116 12.3315 12.3315 k = 0.2843-0.1641 0.2321 ( 7307 PWs) bands (ev): -39.8262 -39.8262 -4.3649 -4.3649 -2.4241 -2.4241 -2.2856 -2.2856 -1.7713 -1.7713 -1.7116 -1.7116 -1.5825 -1.5825 3.3088 3.3088 4.8694 4.8694 4.9275 4.9275 8.7142 8.7142 8.9457 8.9457 12.3380 12.3380 12.4609 12.4609 k = 0.2941-0.1698 0.2401 ( 7299 PWs) bands (ev): -39.8262 -39.8262 -4.3479 -4.3479 -2.4222 -2.4222 -2.2746 -2.2746 -1.7690 -1.7690 -1.7067 -1.7067 -1.5669 -1.5669 3.2095 3.2095 4.8099 4.8099 4.8664 4.8664 8.6505 8.6505 8.9381 8.9381 12.4657 12.4657 12.5917 12.5917 k = 0.3039-0.1755 0.2482 ( 7303 PWs) bands (ev): -39.8262 -39.8262 -4.3313 -4.3313 -2.4203 -2.4203 -2.2636 -2.2636 -1.7670 -1.7670 -1.7016 -1.7016 -1.5500 -1.5500 3.1120 3.1120 4.7525 4.7525 4.8074 4.8074 8.5829 8.5829 8.9334 8.9334 12.5949 12.5949 12.7240 12.7240 k = 0.3137-0.1811 0.2562 ( 7303 PWs) bands (ev): -39.8262 -39.8262 -4.3152 -4.3152 -2.4184 -2.4184 -2.2528 -2.2528 -1.7654 -1.7654 -1.6965 -1.6965 -1.5317 -1.5317 3.0163 3.0163 4.6972 4.6972 4.7508 4.7508 8.5144 8.5144 8.9296 8.9296 12.7255 12.7255 12.8576 12.8576 k = 0.3235-0.1868 0.2642 ( 7311 PWs) bands (ev): -39.8262 -39.8262 -4.2996 -4.2996 -2.4166 -2.4166 -2.2422 -2.2422 -1.7639 -1.7639 -1.6915 -1.6915 -1.5122 -1.5122 2.9228 2.9228 4.6442 4.6442 4.6966 4.6966 8.4465 8.4465 8.9258 8.9258 12.8575 12.8575 12.9924 12.9924 k = 0.3333-0.1925 0.2722 ( 7311 PWs) bands (ev): -39.8262 -39.8262 -4.2847 -4.2847 -2.4150 -2.4150 -2.2318 -2.2318 -1.7626 -1.7626 -1.6866 -1.6866 -1.4916 -1.4916 2.8315 2.8315 4.5935 4.5935 4.6448 4.6448 8.3801 8.3801 8.9219 8.9219 12.9908 12.9908 13.1286 13.1286 k = 0.3431-0.1981 0.2802 ( 7311 PWs) bands (ev): -39.8262 -39.8262 -4.2704 -4.2704 -2.4134 -2.4134 -2.2218 -2.2218 -1.7615 -1.7615 -1.6819 -1.6819 -1.4700 -1.4700 2.7428 2.7428 4.5453 4.5453 4.5956 4.5956 8.3160 8.3160 8.9178 8.9178 13.1254 13.1254 13.2658 13.2658 k = 0.3529-0.2038 0.2882 ( 7299 PWs) bands (ev): -39.8262 -39.8262 -4.2569 -4.2569 -2.4118 -2.4118 -2.2122 -2.2122 -1.7603 -1.7603 -1.6774 -1.6774 -1.4475 -1.4475 2.6568 2.6568 4.4996 4.4996 4.5491 4.5491 8.2545 8.2545 8.9134 8.9134 13.2612 13.2612 13.4042 13.4042 k = 0.3627-0.2094 0.2962 ( 7291 PWs) bands (ev): -39.8262 -39.8262 -4.2441 -4.2441 -2.4104 -2.4104 -2.2031 -2.2031 -1.7593 -1.7593 -1.6731 -1.6731 -1.4243 -1.4243 2.5740 2.5740 4.4564 4.4564 4.5052 4.5052 8.1962 8.1962 8.9088 8.9088 13.3982 13.3982 13.5436 13.5436 k = 0.3725-0.2151 0.3042 ( 7287 PWs) bands (ev): -39.8262 -39.8262 -4.2320 -4.2320 -2.4091 -2.4091 -2.1944 -2.1944 -1.7583 -1.7583 -1.6690 -1.6690 -1.4007 -1.4007 2.4944 2.4944 4.4160 4.4160 4.4640 4.4640 8.1411 8.1411 8.9043 8.9043 13.5361 13.5361 13.6838 13.6838 k = 0.3824-0.2208 0.3122 ( 7275 PWs) bands (ev): -39.8261 -39.8261 -4.2208 -4.2208 -2.4078 -2.4078 -2.1863 -2.1863 -1.7573 -1.7573 -1.6652 -1.6652 -1.3769 -1.3769 2.4186 2.4186 4.3782 4.3782 4.4257 4.4257 8.0895 8.0895 8.8997 8.8997 13.6748 13.6748 13.8246 13.8246 k = 0.3922-0.2264 0.3202 ( 7275 PWs) bands (ev): -39.8261 -39.8261 -4.2104 -4.2104 -2.4067 -2.4067 -2.1787 -2.1787 -1.7564 -1.7564 -1.6616 -1.6616 -1.3532 -1.3532 2.3468 2.3468 4.3432 4.3432 4.3903 4.3903 8.0417 8.0417 8.8952 8.8952 13.8140 13.8140 13.9659 13.9659 k = 0.4020-0.2321 0.3282 ( 7287 PWs) bands (ev): -39.8261 -39.8261 -4.2009 -4.2009 -2.4057 -2.4057 -2.1717 -2.1717 -1.7556 -1.7556 -1.6583 -1.6583 -1.3299 -1.3299 2.2794 2.2794 4.3111 4.3111 4.3577 4.3577 7.9976 7.9976 8.8909 8.8909 13.9536 13.9536 14.1074 14.1074 k = 0.4118-0.2377 0.3362 ( 7279 PWs) bands (ev): -39.8261 -39.8261 -4.1922 -4.1922 -2.4047 -2.4047 -2.1654 -2.1654 -1.7548 -1.7548 -1.6553 -1.6553 -1.3073 -1.3073 2.2167 2.2167 4.2819 4.2819 4.3281 4.3281 7.9576 7.9576 8.8869 8.8869 14.0929 14.0929 14.2484 14.2484 k = 0.4216-0.2434 0.3442 ( 7279 PWs) bands (ev): -39.8261 -39.8261 -4.1844 -4.1844 -2.4039 -2.4039 -2.1597 -2.1597 -1.7540 -1.7540 -1.6526 -1.6526 -1.2857 -1.2857 2.1592 2.1592 4.2556 4.2556 4.3016 4.3016 7.9215 7.9215 8.8831 8.8831 14.2315 14.2315 14.3885 14.3885 k = 0.4314-0.2491 0.3522 ( 7287 PWs) bands (ev): -39.8261 -39.8261 -4.1776 -4.1776 -2.4032 -2.4032 -2.1547 -2.1547 -1.7533 -1.7533 -1.6501 -1.6501 -1.2656 -1.2656 2.1073 2.1073 4.2323 4.2323 4.2780 4.2780 7.8896 7.8896 8.8797 8.8797 14.3684 14.3684 14.5267 14.5267 k = 0.4412-0.2547 0.3602 ( 7275 PWs) bands (ev): -39.8261 -39.8261 -4.1716 -4.1716 -2.4025 -2.4025 -2.1503 -2.1503 -1.7527 -1.7527 -1.6479 -1.6479 -1.2472 -1.2472 2.0613 2.0613 4.2120 4.2120 4.2576 4.2576 7.8618 7.8618 8.8766 8.8766 14.5022 14.5022 14.6615 14.6615 k = 0.4510-0.2604 0.3682 ( 7276 PWs) bands (ev): -39.8261 -39.8261 -4.1665 -4.1665 -2.4020 -2.4020 -2.1466 -2.1466 -1.7522 -1.7522 -1.6461 -1.6461 -1.2309 -1.2309 2.0216 2.0216 4.1948 4.1948 4.2402 4.2402 7.8382 7.8382 8.8740 8.8740 14.6311 14.6311 14.7908 14.7908 k = 0.4608-0.2660 0.3762 ( 7272 PWs) bands (ev): -39.8261 -39.8261 -4.1624 -4.1624 -2.4015 -2.4015 -2.1435 -2.1435 -1.7517 -1.7517 -1.6446 -1.6446 -1.2171 -1.2171 1.9887 1.9887 4.1807 4.1807 4.2259 4.2259 7.8189 7.8189 8.8718 8.8718 14.7517 14.7517 14.9115 14.9115 k = 0.4706-0.2717 0.3842 ( 7280 PWs) bands (ev): -39.8261 -39.8261 -4.1591 -4.1591 -2.4012 -2.4012 -2.1411 -2.1411 -1.7514 -1.7514 -1.6434 -1.6434 -1.2060 -1.2060 1.9626 1.9626 4.1697 4.1697 4.2148 4.2148 7.8039 7.8039 8.8701 8.8701 14.8592 14.8592 15.0186 15.0186 k = 0.4804-0.2774 0.3922 ( 7296 PWs) bands (ev): -39.8261 -39.8261 -4.1568 -4.1568 -2.4009 -2.4009 -2.1395 -2.1395 -1.7511 -1.7511 -1.6426 -1.6426 -1.1980 -1.1980 1.9439 1.9439 4.1618 4.1618 4.2069 4.2069 7.7931 7.7931 8.8688 8.8688 14.9463 14.9463 15.1052 15.1052 k = 0.4902-0.2830 0.4002 ( 7304 PWs) bands (ev): -39.8261 -39.8261 -4.1554 -4.1554 -2.4008 -2.4008 -2.1384 -2.1384 -1.7510 -1.7510 -1.6421 -1.6421 -1.1930 -1.1930 1.9325 1.9325 4.1571 4.1571 4.2021 4.2021 7.7866 7.7866 8.8681 8.8681 15.0041 15.0041 15.1630 15.1630 k = 0.5000-0.2887 0.4082 ( 7296 PWs) bands (ev): -39.8261 -39.8261 -4.1550 -4.1550 -2.4007 -2.4007 -2.1381 -2.1381 -1.7509 -1.7509 -1.6419 -1.6419 -1.1914 -1.1914 1.9287 1.9287 4.1555 4.1555 4.2005 4.2005 7.7845 7.7845 8.8678 8.8678 15.0245 15.0245 15.1835 15.1835 k = 0.5000-0.2887 0.4082 ( 7296 PWs) bands (ev): -39.8261 -39.8261 -4.1550 -4.1550 -2.4007 -2.4007 -2.1381 -2.1381 -1.7509 -1.7509 -1.6419 -1.6419 -1.1914 -1.1914 1.9287 1.9287 4.1555 4.1555 4.2005 4.2005 7.7845 7.7845 8.8678 8.8678 15.0245 15.0245 15.1835 15.1835 k = 0.5000-0.2776 0.4161 ( 7278 PWs) bands (ev): -39.8261 -39.8261 -4.1562 -4.1538 -2.4021 -2.3992 -2.1472 -2.1293 -1.7528 -1.7489 -1.6445 -1.6395 -1.1961 -1.1858 1.9269 1.9308 4.1511 4.1563 4.1956 4.2019 7.7873 7.7931 8.8700 8.8734 15.0061 15.0220 15.1632 15.1792 k = 0.5000-0.2665 0.4240 ( 7278 PWs) bands (ev): -39.8261 -39.8261 -4.1574 -4.1527 -2.4034 -2.3975 -2.1565 -2.1208 -1.7546 -1.7467 -1.6475 -1.6375 -1.2000 -1.1793 1.9254 1.9331 4.1431 4.1537 4.1874 4.1998 7.8017 7.8131 8.8798 8.8867 14.9649 14.9886 15.1155 15.1661 k = 0.5000-0.2554 0.4318 ( 7278 PWs) bands (ev): -39.8261 -39.8261 -4.1587 -4.1515 -2.4045 -2.3957 -2.1659 -2.1126 -1.7562 -1.7443 -1.6507 -1.6358 -1.2030 -1.1722 1.9240 1.9356 4.1310 4.1473 4.1764 4.1943 7.8274 7.8444 8.8972 8.9075 14.8902 14.9144 15.0520 15.1596 k = 0.5000-0.2443 0.4397 ( 7278 PWs) bands (ev): -39.8261 -39.8261 -4.1599 -4.1505 -2.4054 -2.3939 -2.1755 -2.1048 -1.7576 -1.7418 -1.6542 -1.6344 -1.2050 -1.1643 1.9230 1.9384 4.1148 4.1372 4.1635 4.1862 7.8642 7.8864 8.9221 8.9358 14.7764 14.8031 14.9832 15.1196 k = 0.5000-0.2332 0.4475 ( 7276 PWs) bands (ev): -39.8261 -39.8261 -4.1612 -4.1495 -2.4061 -2.3919 -2.1852 -2.0973 -1.7589 -1.7392 -1.6578 -1.6333 -1.2062 -1.1558 1.9221 1.9414 4.0944 4.1232 4.1490 4.1759 7.9118 7.9389 8.9543 8.9713 14.6318 14.6641 14.9066 15.0220 k = 0.5000-0.2221 0.4554 ( 7274 PWs) bands (ev): -39.8261 -39.8261 -4.1625 -4.1485 -2.4067 -2.3898 -2.1949 -2.0904 -1.7600 -1.7365 -1.6616 -1.6325 -1.2066 -1.1467 1.9215 1.9445 4.0702 4.1052 4.1335 4.1641 7.9697 8.0014 8.9935 9.0139 14.4670 14.5053 14.8184 14.9130 k = 0.5000-0.2110 0.4632 ( 7274 PWs) bands (ev): -39.8261 -39.8261 -4.1637 -4.1475 -2.4070 -2.3877 -2.2046 -2.0838 -1.7611 -1.7336 -1.6656 -1.6321 -1.2062 -1.1372 1.9212 1.9479 4.0427 4.0837 4.1170 4.1511 8.0374 8.0733 9.0394 9.0631 14.2889 14.3326 14.7181 14.7949 k = 0.5000-0.1999 0.4711 ( 7288 PWs) bands (ev): -39.8261 -39.8261 -4.1650 -4.1467 -2.4071 -2.3856 -2.2143 -2.0777 -1.7619 -1.7307 -1.6696 -1.6319 -1.2050 -1.1274 1.9210 1.9514 4.0126 4.0592 4.0997 4.1372 8.1144 8.1541 9.0917 9.1187 14.1020 14.1502 14.6074 14.6694 k = 0.5000-0.1887 0.4789 ( 7284 PWs) bands (ev): -39.8261 -39.8261 -4.1662 -4.1458 -2.4071 -2.3834 -2.2238 -2.0721 -1.7627 -1.7277 -1.6736 -1.6320 -1.2031 -1.1172 1.9210 1.9550 3.9806 4.0323 4.0816 4.1225 8.2003 8.2433 9.1499 9.1802 13.9091 13.9610 14.4881 14.5379 k = 0.5000-0.1776 0.4868 ( 7284 PWs) bands (ev): -39.8261 -39.8261 -4.1675 -4.1451 -2.4068 -2.3812 -2.2333 -2.0669 -1.7634 -1.7246 -1.6777 -1.6324 -1.2006 -1.1069 1.9212 1.9587 3.9473 4.0035 4.0630 4.1071 8.2943 8.3403 9.2137 9.2473 13.7123 13.7673 14.3622 14.4017 k = 0.5000-0.1665 0.4946 ( 7286 PWs) bands (ev): -39.8261 -39.8261 -4.1686 -4.1443 -2.4063 -2.3791 -2.2425 -2.0622 -1.7640 -1.7214 -1.6816 -1.6330 -1.1976 -1.0965 1.9216 1.9625 3.9133 3.9737 4.0440 4.0914 8.3961 8.4447 9.2826 9.3195 13.5130 13.5705 14.2314 14.2622 k = 0.5000-0.1554 0.5025 ( 7294 PWs) bands (ev): -39.8261 -39.8261 -4.1698 -4.1437 -2.4056 -2.3770 -2.2516 -2.0579 -1.7645 -1.7182 -1.6855 -1.6338 -1.1942 -1.0862 1.9221 1.9663 3.8791 3.9432 4.0249 4.0754 8.5052 8.5559 9.3559 9.3961 13.3122 13.3719 14.0973 14.1204 k = 0.5000-0.1443 0.5103 ( 7294 PWs) bands (ev): -39.8261 -39.8261 -4.1709 -4.1430 -2.4047 -2.3749 -2.2604 -2.0541 -1.7650 -1.7150 -1.6892 -1.6348 -1.1904 -1.0760 1.9227 1.9701 3.8453 3.9127 4.0059 4.0593 8.6210 8.6736 9.4330 9.4767 13.1107 13.1723 13.9613 13.9776 k = 0.5000-0.1332 0.5182 ( 7304 PWs) bands (ev): -39.8261 -39.8261 -4.1719 -4.1425 -2.4036 -2.3729 -2.2690 -2.0507 -1.7655 -1.7118 -1.6927 -1.6360 -1.1864 -1.0661 1.9233 1.9739 3.8124 3.8827 3.9872 4.0434 8.7431 8.7973 9.5134 9.5605 12.9093 12.9726 13.8247 13.8348 k = 0.5000-0.1221 0.5260 ( 7308 PWs) bands (ev): -39.8261 -39.8261 -4.1729 -4.1420 -2.4022 -2.3709 -2.2773 -2.0476 -1.7659 -1.7085 -1.6960 -1.6374 -1.1822 -1.0565 1.9241 1.9775 3.7806 3.8535 3.9691 4.0279 8.8711 8.9266 9.5961 9.6468 12.7083 12.7732 13.6889 13.6932 k = 0.5000-0.1110 0.5339 ( 7312 PWs) bands (ev): -39.8261 -39.8261 -4.1739 -4.1415 -2.4007 -2.3691 -2.2852 -2.0450 -1.7663 -1.7053 -1.6991 -1.6390 -1.1779 -1.0474 1.9249 1.9810 3.7504 3.8256 3.9517 4.0130 9.0046 9.0611 9.6802 9.7347 12.5083 12.5746 13.5540 13.5552 k = 0.5000-0.0999 0.5417 ( 7328 PWs) bands (ev): -39.8261 -39.8261 -4.1747 -4.1411 -2.3990 -2.3674 -2.2928 -2.0426 -1.7667 -1.7021 -1.7019 -1.6406 -1.1738 -1.0388 1.9257 1.9844 3.7221 3.7994 3.9352 3.9989 9.1433 9.2005 9.7648 9.8232 12.3095 12.3773 13.4185 13.4251 k = 0.5000-0.0888 0.5496 ( 7324 PWs) bands (ev): -39.8261 -39.8261 -4.1755 -4.1407 -2.3971 -2.3658 -2.2999 -2.0406 -1.7671 -1.7044 -1.6990 -1.6424 -1.1697 -1.0308 1.9265 1.9875 3.6960 3.7750 3.9200 3.9857 9.2868 9.3443 9.8486 9.9109 12.1124 12.1816 13.2882 13.3000 k = 0.5000-0.0777 0.5574 ( 7314 PWs) bands (ev): -39.8261 -39.8261 -4.1762 -4.1404 -2.3951 -2.3644 -2.3067 -2.0389 -1.7675 -1.7066 -1.6959 -1.6443 -1.1659 -1.0236 1.9272 1.9904 3.6724 3.7530 3.9061 3.9737 9.4347 9.4923 9.9301 9.9965 11.9171 11.9880 13.1647 13.1817 k = 0.5000-0.0666 0.5653 ( 7318 PWs) bands (ev): -39.8261 -39.8261 -4.1768 -4.1401 -2.3930 -2.3631 -2.3129 -2.0374 -1.7679 -1.7085 -1.6930 -1.6461 -1.1625 -1.0172 1.9280 1.9930 3.6515 3.7333 3.8937 3.9629 9.5866 9.6440 10.0078 10.0782 11.7241 11.7968 13.0499 13.0720 k = 0.5000-0.0555 0.5731 ( 7314 PWs) bands (ev): -39.8261 -39.8261 -4.1773 -4.1399 -2.3908 -2.3621 -2.3185 -2.0362 -1.7682 -1.7101 -1.6903 -1.6480 -1.1594 -1.0116 1.9286 1.9953 3.6335 3.7164 3.8830 3.9536 9.7420 9.7988 10.0798 10.1539 11.5337 11.6086 12.9460 12.9730 k = 0.5000-0.0444 0.5810 ( 7310 PWs) bands (ev): -39.8261 -39.8261 -4.1778 -4.1397 -2.3887 -2.3612 -2.3234 -2.0353 -1.7685 -1.7114 -1.6878 -1.6497 -1.1568 -1.0070 1.9291 1.9972 3.6185 3.7023 3.8740 3.9459 9.8999 9.9558 10.1442 10.2213 11.3465 11.4242 12.8554 12.8871 k = 0.5000-0.0333 0.5888 ( 7302 PWs) bands (ev): -39.8261 -39.8261 -4.1781 -4.1395 -2.3868 -2.3604 -2.3276 -2.0346 -1.7687 -1.7124 -1.6857 -1.6513 -1.1547 -1.0033 1.9296 1.9987 3.6067 3.6912 3.8669 3.9397 10.0574 10.1134 10.2007 10.2777 11.1633 11.2455 12.7809 12.8167 k = 0.5000-0.0222 0.5967 ( 7292 PWs) bands (ev): -39.8261 -39.8261 -4.1784 -4.1394 -2.3853 -2.3599 -2.3307 -2.0341 -1.7689 -1.7132 -1.6840 -1.6526 -1.1532 -1.0006 1.9299 1.9998 3.5982 3.6831 3.8618 3.9353 10.1942 10.2648 10.2673 10.3204 10.9866 11.0764 12.7252 12.7643 k = 0.5000-0.0111 0.6045 ( 7296 PWs) bands (ev): -39.8261 -39.8261 -4.1785 -4.1394 -2.3842 -2.3596 -2.3327 -2.0338 -1.7690 -1.7136 -1.6829 -1.6535 -1.1522 -0.9990 1.9301 2.0005 3.5931 3.6783 3.8587 3.9326 10.2458 10.3472 10.3900 10.4038 10.8252 10.9308 12.6906 12.7318 k = 0.5000 0.0000 0.6124 ( 7312 PWs) bands (ev): -39.8261 -39.8261 -4.1786 -4.1393 -2.3839 -2.3595 -2.3334 -2.0337 -1.7691 -1.7137 -1.6825 -1.6538 -1.1519 -0.9985 1.9302 2.0007 3.5914 3.6767 3.8577 3.9317 10.2571 10.3564 10.4710 10.4743 10.7349 10.8606 12.6788 12.7208 k = 0.5000 0.0000 0.6124 ( 7312 PWs) bands (ev): -39.8261 -39.8261 -4.1786 -4.1393 -2.3839 -2.3595 -2.3334 -2.0337 -1.7691 -1.7137 -1.6825 -1.6538 -1.1519 -0.9985 1.9302 2.0007 3.5914 3.6767 3.8577 3.9317 10.2571 10.3564 10.4710 10.4743 10.7349 10.8606 12.6788 12.7208 k = 0.4931 0.0120 0.6124 ( 7292 PWs) bands (ev): -39.8261 -39.8261 -4.1786 -4.1395 -2.3842 -2.3596 -2.3330 -2.0338 -1.7691 -1.7139 -1.6826 -1.6536 -1.1524 -0.9991 1.9301 2.0006 3.5903 3.6730 3.8652 3.9364 10.2357 10.3217 10.4364 10.4611 10.7910 10.9029 12.6869 12.7287 k = 0.4861 0.0241 0.6124 ( 7290 PWs) bands (ev): -39.8261 -39.8261 -4.1789 -4.1398 -2.3851 -2.3597 -2.3318 -2.0341 -1.7691 -1.7142 -1.6828 -1.6532 -1.1538 -1.0006 1.9297 2.0001 3.5866 3.6623 3.8873 3.9509 10.1557 10.2064 10.4143 10.4571 10.9021 10.9994 12.7097 12.7510 k = 0.4792 0.0361 0.6124 ( 7300 PWs) bands (ev): -39.8261 -39.8261 -4.1792 -4.1404 -2.3867 -2.3598 -2.3301 -2.0347 -1.7691 -1.7149 -1.6830 -1.6525 -1.1559 -1.0030 1.9288 1.9991 3.5798 3.6467 3.9215 3.9753 10.0304 10.0602 10.4135 10.4656 11.0293 11.1185 12.7454 12.7857 k = 0.4722 0.0481 0.6124 ( 7307 PWs) bands (ev): -39.8261 -39.8261 -4.1796 -4.1411 -2.3886 -2.3597 -2.3280 -2.0354 -1.7692 -1.7159 -1.6832 -1.6516 -1.1585 -1.0060 1.9274 1.9976 3.5705 3.6284 3.9647 4.0085 9.8856 9.9066 10.4201 10.4757 11.1638 11.2483 12.7925 12.8312 k = 0.4653 0.0601 0.6124 ( 7306 PWs) bands (ev): -39.8261 -39.8261 -4.1801 -4.1420 -2.3910 -2.3594 -2.3256 -2.0363 -1.7693 -1.7171 -1.6834 -1.6506 -1.1616 -1.0095 1.9254 1.9957 3.5592 3.6094 4.0146 4.0494 9.7341 9.7522 10.4283 10.4847 11.3029 11.3845 12.8493 12.8859 k = 0.4583 0.0722 0.6124 ( 7309 PWs) bands (ev): -39.8261 -39.8261 -4.1807 -4.1430 -2.3935 -2.3591 -2.3230 -2.0373 -1.7694 -1.7185 -1.6834 -1.6495 -1.1650 -1.0134 1.9230 1.9932 3.5467 3.5904 4.0695 4.0963 9.5820 9.5997 10.4359 10.4919 11.4455 11.5252 12.9146 12.9485 k = 0.4514 0.0842 0.6124 ( 7313 PWs) bands (ev): -39.8261 -39.8261 -4.1813 -4.1441 -2.3961 -2.3587 -2.3203 -2.0384 -1.7695 -1.7201 -1.6833 -1.6483 -1.1687 -1.0175 1.9201 1.9905 3.5338 3.5722 4.1277 4.1479 9.4329 9.4511 10.4425 10.4975 11.5909 11.6694 12.9869 13.0178 k = 0.4444 0.0962 0.6124 ( 7312 PWs) bands (ev): -39.8261 -39.8261 -4.1819 -4.1451 -2.3986 -2.3582 -2.3177 -2.0396 -1.7697 -1.7217 -1.6831 -1.6471 -1.1723 -1.0216 1.9170 1.9874 3.5210 3.5551 4.1878 4.2027 9.2890 9.3079 10.4478 10.5015 11.7388 11.8163 13.0652 13.0927 k = 0.4375 0.1083 0.6124 ( 7314 PWs) bands (ev): -39.8261 -39.8261 -4.1824 -4.1462 -2.4011 -2.3578 -2.3150 -2.0408 -1.7699 -1.7233 -1.6828 -1.6460 -1.1760 -1.0257 1.9136 1.9843 3.5086 3.5392 4.2486 4.2591 9.1523 9.1715 10.4519 10.5042 11.8886 11.9655 13.1483 13.1721 k = 0.4306 0.1203 0.6124 ( 7312 PWs) bands (ev): -39.8261 -39.8261 -4.1830 -4.1473 -2.4034 -2.3574 -2.3125 -2.0421 -1.7701 -1.7249 -1.6825 -1.6449 -1.1795 -1.0297 1.9102 1.9811 3.4969 3.5247 4.3085 4.3158 9.0243 9.0436 10.4550 10.5059 12.0401 12.1164 13.2349 13.2549 k = 0.4236 0.1323 0.6124 ( 7316 PWs) bands (ev): -39.8261 -39.8261 -4.1835 -4.1484 -2.4055 -2.3570 -2.3102 -2.0433 -1.7703 -1.7263 -1.6822 -1.6438 -1.1828 -1.0334 1.9069 1.9779 3.4863 3.5119 4.3659 4.3714 8.9065 8.9256 10.4573 10.5068 12.1926 12.2685 13.3235 13.3398 k = 0.4167 0.1443 0.6124 ( 7310 PWs) bands (ev): -39.8261 -39.8261 -4.1840 -4.1493 -2.4074 -2.3566 -2.3080 -2.0444 -1.7706 -1.7276 -1.6819 -1.6429 -1.1859 -1.0368 1.9038 1.9750 3.4768 3.5006 4.4194 4.4245 8.8003 8.8190 10.4589 10.5072 12.3456 12.4210 13.4115 13.4260 k = 0.4097 0.1564 0.6124 ( 7311 PWs) bands (ev): -39.8261 -39.8261 -4.1844 -4.1502 -2.4090 -2.3563 -2.3061 -2.0454 -1.7708 -1.7288 -1.6816 -1.6421 -1.1886 -1.0397 1.9010 1.9723 3.4686 3.4910 4.4675 4.4732 8.7074 8.7254 10.4600 10.5072 12.4979 12.5729 13.4938 13.5132 k = 0.4028 0.1684 0.6124 ( 7311 PWs) bands (ev): -39.8261 -39.8261 -4.1847 -4.1509 -2.4103 -2.3561 -2.3045 -2.0463 -1.7711 -1.7297 -1.6813 -1.6414 -1.1908 -1.0423 1.8985 1.9701 3.4618 3.4831 4.5093 4.5159 8.6289 8.6461 10.4607 10.5070 12.6481 12.7224 13.5640 13.5983 k = 0.3958 0.1804 0.6124 ( 7311 PWs) bands (ev): -39.8261 -39.8261 -4.1850 -4.1515 -2.4114 -2.3559 -2.3032 -2.0471 -1.7713 -1.7304 -1.6811 -1.6408 -1.1926 -1.0443 1.8965 1.9682 3.4564 3.4769 4.5435 4.5508 8.5664 8.5827 10.4611 10.5068 12.7932 12.8662 13.6123 13.6726 k = 0.3889 0.1925 0.6124 ( 7309 PWs) bands (ev): -39.8261 -39.8261 -4.1852 -4.1519 -2.4122 -2.3558 -2.3023 -2.0476 -1.7714 -1.7309 -1.6810 -1.6404 -1.1940 -1.0457 1.8951 1.9668 3.4526 3.4725 4.5689 4.5767 8.5208 8.5364 10.4613 10.5065 12.9269 12.9967 13.6243 13.7089 k = 0.3819 0.2045 0.6124 ( 7309 PWs) bands (ev): -39.8261 -39.8261 -4.1853 -4.1522 -2.4126 -2.3557 -2.3017 -2.0479 -1.7715 -1.7312 -1.6809 -1.6401 -1.1948 -1.0466 1.8942 1.9660 3.4502 3.4698 4.5845 4.5927 8.4931 8.5082 10.4614 10.5063 13.0344 13.0966 13.6069 13.6678 k = 0.3750 0.2165 0.6124 ( 7310 PWs) bands (ev): -39.8261 -39.8261 -4.1854 -4.1522 -2.4128 -2.3556 -2.3015 -2.0481 -1.7716 -1.7313 -1.6808 -1.6401 -1.1950 -1.0469 1.8939 1.9657 3.4495 3.4689 4.5898 4.5981 8.4838 8.4987 10.4615 10.5062 13.0807 13.1353 13.6066 13.6189 k = 0.3750 0.2165 0.6124 ( 7310 PWs) bands (ev): -39.8261 -39.8261 -4.1854 -4.1522 -2.4128 -2.3556 -2.3015 -2.0481 -1.7716 -1.7313 -1.6808 -1.6401 -1.1950 -1.0469 1.8939 1.9657 3.4495 3.4689 4.5898 4.5981 8.4838 8.4987 10.4615 10.5062 13.0807 13.1353 13.6066 13.6189 k = 0.3681 0.2125 0.6010 ( 7310 PWs) bands (ev): -39.8261 -39.8261 -4.1883 -4.1545 -2.4131 -2.3542 -2.3075 -2.0480 -1.7723 -1.7349 -1.6787 -1.6415 -1.1978 -1.0453 1.8919 1.9660 3.4303 3.4518 4.6338 4.6428 8.5167 8.5291 10.6116 10.6638 12.9650 13.0322 13.5054 13.5157 k = 0.3611 0.2085 0.5897 ( 7318 PWs) bands (ev): -39.8261 -39.8261 -4.1915 -4.1572 -2.4134 -2.3537 -2.3123 -2.0483 -1.7731 -1.7386 -1.6766 -1.6429 -1.2021 -1.0456 1.8911 1.9669 3.4178 3.4411 4.6796 4.6893 8.5487 8.5587 10.7549 10.8164 12.8566 12.9375 13.4055 13.4141 k = 0.3542 0.2045 0.5784 ( 7322 PWs) bands (ev): -39.8261 -39.8261 -4.1950 -4.1603 -2.4138 -2.3544 -2.3159 -2.0492 -1.7739 -1.7423 -1.6745 -1.6444 -1.2080 -1.0480 1.8919 1.9689 3.4120 3.4368 4.7271 4.7375 8.5799 8.5875 10.8874 10.9599 12.7569 12.8525 13.3072 13.3142 k = 0.3472 0.2005 0.5670 ( 7332 PWs) bands (ev): -39.8261 -39.8261 -4.1989 -4.1639 -2.4141 -2.3565 -2.3180 -2.0505 -1.7746 -1.7460 -1.6726 -1.6459 -1.2157 -1.0525 1.8949 1.9725 3.4129 3.4388 4.7761 4.7872 8.6104 8.6157 11.0046 11.0894 12.6673 12.7780 13.2103 13.2159 k = 0.3403 0.1965 0.5557 ( 7316 PWs) bands (ev): -39.8261 -39.8261 -4.2031 -4.1680 -2.4145 -2.3598 -2.3189 -2.0523 -1.7753 -1.7496 -1.6709 -1.6475 -1.2253 -1.0594 1.9006 1.9782 3.4202 3.4469 4.8266 4.8384 8.6400 8.6431 11.1017 11.1991 12.5889 12.7141 13.1149 13.1193 k = 0.3333 0.1925 0.5443 ( 7320 PWs) bands (ev): -39.8261 -39.8261 -4.2076 -4.1726 -2.4149 -2.3639 -2.3188 -2.0545 -1.7761 -1.7532 -1.6694 -1.6490 -1.2368 -1.0685 1.9094 1.9866 3.4338 3.4609 4.8785 4.8909 8.6688 8.6696 11.1751 11.2837 12.5221 12.6590 13.0209 13.0242 k = 0.3264 0.1884 0.5330 ( 7312 PWs) bands (ev): -39.8261 -39.8261 -4.2126 -4.1778 -2.4153 -2.3686 -2.3183 -2.0572 -1.7767 -1.7567 -1.6681 -1.6506 -1.2503 -1.0800 1.9218 1.9980 3.4534 3.4806 4.9316 4.9446 8.6952 8.6966 11.2228 11.3392 12.4652 12.6093 12.9281 12.9304 k = 0.3194 0.1844 0.5217 ( 7320 PWs) bands (ev): -39.8261 -39.8261 -4.2180 -4.1835 -2.4157 -2.3736 -2.3176 -2.0604 -1.7774 -1.7602 -1.6671 -1.6522 -1.2657 -1.0938 1.9381 2.0131 3.4787 3.5058 4.9857 4.9994 8.7197 8.7233 11.2455 11.3650 12.4143 12.5608 12.8363 12.8375 k = 0.3125 0.1804 0.5103 ( 7322 PWs) bands (ev): -39.8262 -39.8261 -4.2238 -4.1899 -2.4162 -2.3787 -2.3168 -2.0641 -1.7781 -1.7635 -1.6664 -1.6539 -1.2829 -1.1098 1.9588 2.0321 3.5093 3.5361 5.0409 5.0552 8.7429 8.7486 11.2464 11.3646 12.3646 12.5093 12.7452 12.7453 k = 0.3056 0.1764 0.4990 ( 7312 PWs) bands (ev): -39.8261 -39.8261 -4.2301 -4.1968 -2.4167 -2.3837 -2.3162 -2.0683 -1.7787 -1.7667 -1.6659 -1.6555 -1.3018 -1.1279 1.9841 2.0553 3.5450 3.5712 5.0969 5.1118 8.7644 8.7723 11.2302 11.3436 12.3118 12.4526 12.6532 12.6544 k = 0.2986 0.1724 0.4876 ( 7314 PWs) bands (ev): -39.8262 -39.8262 -4.2369 -4.2043 -2.4172 -2.3888 -2.3158 -2.0731 -1.7793 -1.7698 -1.6658 -1.6572 -1.3222 -1.1481 2.0142 2.0832 3.5855 3.6111 5.1536 5.1692 8.7840 8.7941 11.2016 11.3083 12.2536 12.3900 12.5609 12.5636 k = 0.2917 0.1684 0.4763 ( 7318 PWs) bands (ev): -39.8262 -39.8262 -4.2443 -4.2125 -2.4177 -2.3936 -2.3157 -2.0785 -1.7798 -1.7728 -1.6659 -1.6590 -1.3440 -1.1699 2.0493 2.1158 3.6305 3.6553 5.2109 5.2270 8.8013 8.8136 11.1650 11.2642 12.1894 12.3221 12.4677 12.4723 k = 0.2847 0.1644 0.4649 ( 7310 PWs) bands (ev): -39.8262 -39.8262 -4.2521 -4.2213 -2.4183 -2.3984 -2.3159 -2.0844 -1.7803 -1.7756 -1.6663 -1.6607 -1.3668 -1.1934 2.0894 2.1533 3.6798 3.7037 5.2686 5.2853 8.8160 8.8305 11.1240 11.2157 12.1199 12.2498 12.3735 12.3803 k = 0.2778 0.1604 0.4536 ( 7314 PWs) bands (ev): -39.8262 -39.8262 -4.2606 -4.2308 -2.4189 -2.4030 -2.3165 -2.0910 -1.7808 -1.7784 -1.6670 -1.6626 -1.3905 -1.2182 2.1346 2.1957 3.7331 3.7560 5.3266 5.3439 8.8277 8.8443 11.0815 11.1660 12.0459 12.1741 12.2779 12.2876 k = 0.2708 0.1564 0.4423 ( 7316 PWs) bands (ev): -39.8262 -39.8262 -4.2696 -4.2409 -2.4195 -2.4075 -2.3174 -2.0983 -1.7813 -1.7811 -1.6680 -1.6645 -1.4146 -1.2440 2.1849 2.2431 3.7902 3.8121 5.3847 5.4025 8.8360 8.8547 11.0395 11.1173 11.9682 12.0959 12.1810 12.1940 k = 0.2639 0.1524 0.4309 ( 7320 PWs) bands (ev): -39.8262 -39.8262 -4.2792 -4.2516 -2.4202 -2.4118 -2.3188 -2.1063 -1.7838 -1.7818 -1.6692 -1.6664 -1.4391 -1.2707 2.2402 2.2954 3.8509 3.8718 5.4428 5.4612 8.8405 8.8612 10.9997 11.0713 11.8879 12.0161 12.0830 12.0999 k = 0.2569 0.1483 0.4196 ( 7314 PWs) bands (ev): -39.8262 -39.8262 -4.2893 -4.2631 -2.4209 -2.4159 -2.3206 -2.1150 -1.7863 -1.7822 -1.6707 -1.6684 -1.4635 -1.2979 2.3004 2.3526 3.9149 3.9348 5.5007 5.5195 8.8409 8.8636 10.9634 11.0294 11.8055 11.9350 11.9844 12.0056 k = 0.2500 0.1443 0.4082 ( 7306 PWs) bands (ev): -39.8262 -39.8262 -4.3001 -4.2751 -2.4217 -2.4199 -2.3229 -2.1245 -1.7888 -1.7827 -1.6725 -1.6705 -1.4875 -1.3254 2.3654 2.4147 3.9822 4.0010 5.5583 5.5776 8.8369 8.8614 10.9313 10.9924 11.7216 11.8531 11.8858 11.9116 k = 0.2431 0.1403 0.3969 ( 7314 PWs) bands (ev): -39.8262 -39.8262 -4.3114 -4.2878 -2.4236 -2.4225 -2.3255 -2.1347 -1.7913 -1.7831 -1.6744 -1.6726 -1.5110 -1.3529 2.4351 2.4814 4.0524 4.0703 5.6153 5.6351 8.8283 8.8544 10.9042 10.9607 11.6368 11.7698 11.7886 11.8183 k = 0.2361 0.1363 0.3856 ( 7321 PWs) bands (ev): -39.8262 -39.8262 -4.3234 -4.3011 -2.4273 -2.4233 -2.3285 -2.1457 -1.7937 -1.7836 -1.6766 -1.6748 -1.5337 -1.3803 2.5094 2.5527 4.1256 4.1424 5.6717 5.6919 8.8149 8.8425 10.8821 10.9345 11.5513 11.6812 11.6973 11.7262 k = 0.2292 0.1323 0.3742 ( 7321 PWs) bands (ev): -39.8262 -39.8262 -4.3359 -4.3150 -2.4307 -2.4241 -2.3320 -2.1575 -1.7961 -1.7842 -1.6789 -1.6771 -1.5554 -1.4072 2.5881 2.6285 4.2014 4.2172 5.7272 5.7478 8.7969 8.8257 10.8652 10.9139 11.4658 11.5866 11.6137 11.6356 k = 0.2222 0.1283 0.3629 ( 7321 PWs) bands (ev): -39.8262 -39.8262 -4.3489 -4.3295 -2.4341 -2.4250 -2.3358 -2.1699 -1.7985 -1.7848 -1.6814 -1.6795 -1.5758 -1.4336 2.6711 2.7085 4.2797 4.2946 5.7818 5.8028 8.7742 8.8040 10.8532 10.8984 11.3805 11.4914 11.5326 11.5470 k = 0.2153 0.1243 0.3515 ( 7315 PWs) bands (ev): -39.8262 -39.8262 -4.3625 -4.3445 -2.4372 -2.4260 -2.3400 -2.1830 -1.8009 -1.7855 -1.6841 -1.6819 -1.5949 -1.4591 2.7582 2.7928 4.3603 4.3743 5.8353 5.8566 8.7470 8.7776 10.8455 10.8873 11.2961 11.3976 11.4529 11.4606 k = 0.2083 0.1203 0.3402 ( 7329 PWs) bands (ev): -39.8262 -39.8262 -4.3766 -4.3599 -2.4402 -2.4270 -2.3445 -2.1967 -1.8034 -1.7864 -1.6868 -1.6844 -1.6126 -1.4836 2.8493 2.8811 4.4431 4.4563 5.8876 5.9091 8.7158 8.7469 10.8414 10.8792 11.2133 11.3060 11.3743 11.3767 k = 0.2014 0.1163 0.3289 ( 7333 PWs) bands (ev): -39.8262 -39.8262 -4.3911 -4.3758 -2.4430 -2.4280 -2.3492 -2.2108 -1.8060 -1.7875 -1.6897 -1.6870 -1.6287 -1.5070 2.9441 2.9733 4.5280 4.5402 5.9384 5.9602 8.6808 8.7121 10.8395 10.8722 11.1334 11.2174 11.2959 11.2970 k = 0.1944 0.1123 0.3175 ( 7329 PWs) bands (ev): -39.8262 -39.8262 -4.4061 -4.3921 -2.4457 -2.4291 -2.3543 -2.2253 -1.8087 -1.7888 -1.6926 -1.6896 -1.6433 -1.5292 3.0427 3.0692 4.6146 4.6261 5.9878 6.0097 8.6423 8.6736 10.8379 10.8624 11.0588 11.1328 11.2188 11.2211 k = 0.1875 0.1083 0.3062 ( 7329 PWs) bands (ev): -39.8263 -39.8263 -4.4214 -4.4087 -2.4483 -2.4302 -2.3596 -2.2401 -1.8115 -1.7904 -1.6955 -1.6923 -1.6564 -1.5499 3.1447 3.1687 4.7029 4.7136 6.0355 6.0575 8.6008 8.6319 10.8335 10.8426 10.9943 11.0545 11.1469 11.1469 k = 0.1806 0.1042 0.2948 ( 7325 PWs) bands (ev): -39.8263 -39.8263 -4.4371 -4.4256 -2.4507 -2.4313 -2.3650 -2.2549 -1.8145 -1.7923 -1.6986 -1.6950 -1.6679 -1.5692 3.2501 3.2717 4.7926 4.8026 6.0815 6.1036 8.5566 8.5873 10.8039 10.8197 10.9446 10.9873 11.0749 11.0838 k = 0.1736 0.1002 0.2835 ( 7331 PWs) bands (ev): -39.8263 -39.8263 -4.4530 -4.4427 -2.4529 -2.4325 -2.3706 -2.2698 -1.8176 -1.7947 -1.7017 -1.6977 -1.6779 -1.5869 3.3588 3.3780 4.8836 4.8929 6.1257 6.1477 8.5102 8.5402 10.7466 10.7870 10.9017 10.9378 11.0072 11.0356 k = 0.1667 0.0962 0.2722 ( 7327 PWs) bands (ev): -39.8263 -39.8263 -4.4691 -4.4599 -2.4551 -2.4337 -2.3763 -2.2846 -1.8209 -1.7975 -1.7048 -1.7004 -1.6864 -1.6029 3.4705 3.4876 4.9755 4.9842 6.1680 6.1900 8.4617 8.4910 10.6802 10.7335 10.8518 10.8982 10.9522 11.0060 k = 0.1597 0.0922 0.2608 ( 7347 PWs) bands (ev): -39.8263 -39.8263 -4.4854 -4.4772 -2.4570 -2.4349 -2.3821 -2.2991 -1.8244 -1.8008 -1.7080 -1.7031 -1.6935 -1.6174 3.5851 3.6001 5.0683 5.0764 6.2084 6.2303 8.4116 8.4398 10.6108 10.6688 10.7936 10.8443 10.9232 10.9885 k = 0.1528 0.0882 0.2495 ( 7343 PWs) bands (ev): -39.8263 -39.8263 -4.5017 -4.4945 -2.4588 -2.4362 -2.3879 -2.3132 -1.8280 -1.8047 -1.7112 -1.7056 -1.6993 -1.6302 3.7026 3.7156 5.1616 5.1691 6.2468 6.2685 8.3599 8.3871 10.5414 10.6008 10.7317 10.7811 10.9062 10.9744 k = 0.1458 0.0842 0.2381 ( 7339 PWs) bands (ev): -39.8263 -39.8263 -4.5180 -4.5117 -2.4605 -2.4375 -2.3937 -2.3270 -1.8317 -1.8091 -1.7144 -1.7080 -1.7040 -1.6415 3.8226 3.8338 5.2552 5.2622 6.2832 6.3046 8.3069 8.3329 10.4730 10.5326 10.6691 10.7168 10.8886 10.9582 k = 0.1389 0.0802 0.2268 ( 7339 PWs) bands (ev): -39.8263 -39.8263 -4.5342 -4.5287 -2.4621 -2.4389 -2.3994 -2.3402 -1.8355 -1.8139 -1.7174 -1.7102 -1.7078 -1.6514 3.9452 3.9547 5.3488 5.3553 6.3177 6.3387 8.2527 8.2773 10.4064 10.4658 10.6071 10.6532 10.8659 10.9369 k = 0.1319 0.0762 0.2155 ( 7337 PWs) bands (ev): -39.8263 -39.8263 -4.5502 -4.5455 -2.4635 -2.4402 -2.4050 -2.3528 -1.8394 -1.8192 -1.7202 -1.7121 -1.7109 -1.6600 4.0701 4.0780 5.4420 5.4481 6.3501 6.3707 8.1972 8.2204 10.3420 10.4009 10.5464 10.5909 10.8362 10.9084 k = 0.1250 0.0722 0.2041 ( 7337 PWs) bands (ev): -39.8263 -39.8263 -4.5660 -4.5620 -2.4647 -2.4416 -2.4106 -2.3649 -1.8433 -1.8248 -1.7225 -1.7138 -1.7134 -1.6675 4.1972 4.2036 5.5346 5.5403 6.3805 6.4007 8.1406 8.1622 10.2798 10.3383 10.4875 10.5301 10.7985 10.8716 k = 0.1181 0.0682 0.1928 ( 7329 PWs) bands (ev): -39.8263 -39.8263 -4.5814 -4.5781 -2.4659 -2.4430 -2.4159 -2.3762 -1.8471 -1.8306 -1.7244 -1.7157 -1.7153 -1.6740 4.3263 4.3314 5.6262 5.6315 6.4091 6.4288 8.0827 8.1026 10.2200 10.2780 10.4305 10.4711 10.7524 10.8261 k = 0.1111 0.0642 0.1814 ( 7339 PWs) bands (ev): -39.8263 -39.8263 -4.5965 -4.5937 -2.4668 -2.4444 -2.4212 -2.3869 -1.8510 -1.8364 -1.7260 -1.7176 -1.7165 -1.6797 4.4573 4.4612 5.7164 5.7213 6.4357 6.4549 8.0233 8.0415 10.1628 10.2202 10.3757 10.4140 10.6982 10.7719 k = 0.1042 0.0601 0.1701 ( 7347 PWs) bands (ev): -39.8264 -39.8264 -4.6110 -4.6087 -2.4677 -2.4459 -2.4262 -2.3968 -1.8548 -1.8422 -1.7271 -1.7192 -1.7175 -1.6847 4.5899 4.5927 5.8048 5.8093 6.4606 6.4791 7.9623 7.9788 10.1082 10.1648 10.3232 10.3588 10.6368 10.7099 k = 0.0972 0.0561 0.1588 ( 7351 PWs) bands (ev): -39.8264 -39.8264 -4.6250 -4.6232 -2.4684 -2.4473 -2.4309 -2.4060 -1.8584 -1.8478 -1.7279 -1.7206 -1.7183 -1.6892 4.7240 4.7259 5.8909 5.8950 6.4838 6.5017 7.8995 7.9141 10.0562 10.1117 10.2732 10.3057 10.5695 10.6412 k = 0.0903 0.0521 0.1474 ( 7361 PWs) bands (ev): -39.8264 -39.8264 -4.6384 -4.6369 -2.4690 -2.4488 -2.4355 -2.4145 -1.8620 -1.8531 -1.7285 -1.7217 -1.7190 -1.6932 4.8593 4.8604 5.9741 5.9779 6.5055 6.5226 7.8344 7.8471 10.0067 10.0608 10.2257 10.2548 10.4980 10.5674 k = 0.0833 0.0481 0.1361 ( 7353 PWs) bands (ev): -39.8264 -39.8264 -4.6511 -4.6500 -2.4694 -2.4502 -2.4398 -2.4223 -1.8653 -1.8582 -1.7288 -1.7226 -1.7195 -1.6968 4.9957 4.9961 6.0540 6.0575 6.5258 6.5421 7.7668 7.7777 9.9600 10.0119 10.1809 10.2064 10.4243 10.4902 k = 0.0764 0.0441 0.1247 ( 7341 PWs) bands (ev): -39.8264 -39.8264 -4.6631 -4.6622 -2.4697 -2.4516 -2.4438 -2.4294 -1.8686 -1.8629 -1.7290 -1.7234 -1.7198 -1.7001 5.1326 5.1328 6.1298 6.1330 6.5448 6.5604 7.6962 7.7053 9.9158 9.9648 10.1390 10.1606 10.3503 10.4117 k = 0.0694 0.0401 0.1134 ( 7345 PWs) bands (ev): -39.8264 -39.8264 -4.6742 -4.6735 -2.4699 -2.4531 -2.4475 -2.4357 -1.8716 -1.8673 -1.7289 -1.7239 -1.7202 -1.7031 5.2698 5.2703 6.2010 6.2038 6.5629 6.5776 7.6223 7.6296 9.8742 9.9192 10.1000 10.1178 10.2782 10.3336 k = 0.0625 0.0361 0.1021 ( 7333 PWs) bands (ev): -39.8264 -39.8264 -4.6844 -4.6839 -2.4699 -2.4545 -2.4509 -2.4414 -1.8744 -1.8712 -1.7288 -1.7242 -1.7204 -1.7058 5.4072 5.4080 6.2667 6.2691 6.5803 6.5941 7.5446 7.5502 9.8352 9.8751 10.0642 10.0781 10.2099 10.2581 k = 0.0556 0.0321 0.0907 ( 7343 PWs) bands (ev): -39.8264 -39.8264 -4.6937 -4.6933 -2.4698 -2.4559 -2.4540 -2.4464 -1.8770 -1.8747 -1.7285 -1.7244 -1.7206 -1.7083 5.5446 5.5455 6.3262 6.3282 6.5974 6.6101 7.4628 7.4669 9.7987 9.8324 10.0317 10.0421 10.1469 10.1868 k = 0.0486 0.0281 0.0794 ( 7347 PWs) bands (ev): -39.8264 -39.8264 -4.7020 -4.7018 -2.4697 -2.4572 -2.4567 -2.4508 -1.8793 -1.8778 -1.7281 -1.7244 -1.7208 -1.7107 5.6814 5.6824 6.3786 6.3802 6.6144 6.6260 7.3765 7.3793 9.7649 9.7914 10.0026 10.0098 10.0904 10.1215 k = 0.0417 0.0241 0.0680 ( 7351 PWs) bands (ev): -39.8264 -39.8264 -4.7093 -4.7092 -2.4693 -2.4591 -2.4585 -2.4545 -1.8814 -1.8804 -1.7277 -1.7243 -1.7210 -1.7128 5.8171 5.8180 6.4233 6.4246 6.6317 6.6420 7.2856 7.2873 9.7337 9.7529 9.9771 9.9817 10.0413 10.0636 k = 0.0347 0.0200 0.0567 ( 7351 PWs) bands (ev): -39.8264 -39.8264 -4.7155 -4.7155 -2.4689 -2.4611 -2.4598 -2.4576 -1.8832 -1.8827 -1.7271 -1.7241 -1.7212 -1.7148 5.9509 5.9517 6.4601 6.4612 6.6491 6.6579 7.1901 7.1909 9.7054 9.7180 9.9552 9.9579 9.9997 10.0141 k = 0.0278 0.0160 0.0454 ( 7373 PWs) bands (ev): -39.8264 -39.8264 -4.7207 -4.7207 -2.4684 -2.4628 -2.4611 -2.4602 -1.8847 -1.8844 -1.7264 -1.7239 -1.7214 -1.7166 6.0818 6.0824 6.4896 6.4905 6.6660 6.6732 7.0900 7.0903 9.6806 9.6876 9.9371 9.9384 9.9656 9.9737 k = 0.0208 0.0120 0.0340 ( 7383 PWs) bands (ev): -39.8264 -39.8264 -4.7247 -4.7247 -2.4678 -2.4641 -2.4625 -2.4620 -1.8859 -1.8858 -1.7256 -1.7236 -1.7217 -1.7183 6.2073 6.2077 6.5137 6.5145 6.6814 6.6869 6.9860 6.9861 9.6599 9.6630 9.9229 9.9233 9.9390 9.9427 k = 0.0139 0.0080 0.0227 ( 7391 PWs) bands (ev): -39.8264 -39.8264 -4.7276 -4.7276 -2.4670 -2.4649 -2.4639 -2.4632 -1.8868 -1.8868 -1.7247 -1.7232 -1.7220 -1.7199 6.3218 6.3219 6.5376 6.5382 6.6939 6.6975 6.8794 6.8798 9.6441 9.6450 9.9126 9.9127 9.9199 9.9211 k = 0.0069 0.0040 0.0113 ( 7391 PWs) bands (ev): -39.8264 -39.8264 -4.7294 -4.7294 -2.4662 -2.4653 -2.4648 -2.4643 -1.8873 -1.8873 -1.7237 -1.7229 -1.7223 -1.7213 6.4076 6.4076 6.5751 6.5754 6.7023 6.7041 6.7750 6.7753 9.6340 9.6342 9.9063 9.9064 9.9082 9.9084 k = 0.0000 0.0000 0.0000 ( 7391 PWs) bands (ev): -39.8264 -39.8264 -4.7300 -4.7300 -2.4653 -2.4653 -2.4653 -2.4653 -1.8875 -1.8875 -1.7226 -1.7226 -1.7226 -1.7226 6.4379 6.4379 6.6206 6.6206 6.7058 6.7058 6.7058 6.7058 9.6306 9.6306 9.9043 9.9043 9.9043 9.9043 k = 0.0000 0.0000 0.0000 ( 7391 PWs) bands (ev): -39.8264 -39.8264 -4.7300 -4.7300 -2.4653 -2.4653 -2.4653 -2.4653 -1.8875 -1.8875 -1.7226 -1.7226 -1.7226 -1.7226 6.4379 6.4379 6.6206 6.6206 6.7058 6.7058 6.7058 6.7058 9.6306 9.6306 9.9043 9.9043 9.9043 9.9043 k = 0.0114 0.0066 0.0046 ( 7391 PWs) bands (ev): -39.8264 -39.8264 -4.7294 -4.7294 -2.4663 -2.4651 -2.4651 -2.4643 -1.8873 -1.8873 -1.7238 -1.7226 -1.7226 -1.7212 6.4073 6.4073 6.5753 6.5753 6.7029 6.7049 6.7747 6.7747 9.6341 9.6341 9.9072 9.9073 9.9075 9.9075 k = 0.0227 0.0131 0.0093 ( 7391 PWs) bands (ev): -39.8264 -39.8264 -4.7276 -4.7276 -2.4672 -2.4643 -2.4643 -2.4632 -1.8868 -1.8868 -1.7248 -1.7226 -1.7226 -1.7198 6.3196 6.3196 6.5396 6.5396 6.6963 6.7002 6.8774 6.8774 9.6448 9.6448 9.9159 9.9161 9.9171 9.9171 k = 0.0341 0.0197 0.0139 ( 7379 PWs) bands (ev): -39.8264 -39.8264 -4.7247 -4.7247 -2.4680 -2.4631 -2.4631 -2.4621 -1.8859 -1.8859 -1.7257 -1.7227 -1.7227 -1.7182 6.2019 6.2019 6.5198 6.5198 6.6861 6.6919 6.9806 6.9806 9.6623 9.6623 9.9304 9.9307 9.9332 9.9332 k = 0.0455 0.0262 0.0186 ( 7369 PWs) bands (ev): -39.8264 -39.8264 -4.7206 -4.7206 -2.4688 -2.4613 -2.4613 -2.4610 -1.8846 -1.8846 -1.7264 -1.7227 -1.7227 -1.7165 6.0719 6.0719 6.5028 6.5028 6.6724 6.6801 7.0797 7.0797 9.6864 9.6864 9.9503 9.9507 9.9558 9.9558 k = 0.0568 0.0328 0.0232 ( 7363 PWs) bands (ev): -39.8264 -39.8264 -4.7155 -4.7155 -2.4695 -2.4598 -2.4591 -2.4591 -1.8829 -1.8829 -1.7270 -1.7228 -1.7228 -1.7147 5.9355 5.9355 6.4848 6.4848 6.6554 6.6650 7.1733 7.1733 9.7168 9.7168 9.9755 9.9758 9.9849 9.9849 k = 0.0682 0.0394 0.0278 ( 7345 PWs) bands (ev): -39.8264 -39.8264 -4.7092 -4.7092 -2.4701 -2.4587 -2.4563 -2.4563 -1.8809 -1.8809 -1.7274 -1.7228 -1.7228 -1.7127 5.7948 5.7948 6.4646 6.4646 6.6354 6.6467 7.2604 7.2604 9.7529 9.7529 10.0055 10.0057 10.0207 10.0207 k = 0.0795 0.0459 0.0325 ( 7336 PWs) bands (ev): -39.8264 -39.8264 -4.7018 -4.7018 -2.4706 -2.4575 -2.4531 -2.4531 -1.8786 -1.8786 -1.7276 -1.7228 -1.7228 -1.7107 5.6510 5.6510 6.4421 6.4421 6.6127 6.6255 7.3407 7.3407 9.7940 9.7940 10.0398 10.0398 10.0633 10.0633 k = 0.0909 0.0525 0.0371 ( 7336 PWs) bands (ev): -39.8264 -39.8264 -4.6934 -4.6934 -2.4711 -2.4563 -2.4493 -2.4493 -1.8759 -1.8759 -1.7276 -1.7227 -1.7227 -1.7086 5.5049 5.5049 6.4173 6.4173 6.5874 6.6017 7.4140 7.4140 9.8393 9.8393 10.0777 10.0780 10.1127 10.1127 k = 0.1023 0.0590 0.0418 ( 7330 PWs) bands (ev): -39.8264 -39.8264 -4.6841 -4.6841 -2.4715 -2.4551 -2.4449 -2.4449 -1.8729 -1.8729 -1.7275 -1.7225 -1.7225 -1.7064 5.3571 5.3571 6.3904 6.3904 6.5600 6.5757 7.4802 7.4802 9.8879 9.8879 10.1189 10.1194 10.1690 10.1690 k = 0.1136 0.0656 0.0464 ( 7333 PWs) bands (ev): -39.8264 -39.8264 -4.6738 -4.6738 -2.4719 -2.4539 -2.4400 -2.4400 -1.8696 -1.8696 -1.7272 -1.7221 -1.7221 -1.7041 5.2079 5.2079 6.3616 6.3616 6.5306 6.5476 7.5394 7.5394 9.9388 9.9388 10.1626 10.1635 10.2323 10.2323 k = 0.1250 0.0722 0.0510 ( 7339 PWs) bands (ev): -39.8264 -39.8264 -4.6626 -4.6626 -2.4722 -2.4527 -2.4346 -2.4346 -1.8660 -1.8660 -1.7267 -1.7215 -1.7215 -1.7017 5.0579 5.0579 6.3312 6.3312 6.4997 6.5178 7.5919 7.5919 9.9911 9.9911 10.2081 10.2095 10.3023 10.3023 k = 0.1364 0.0787 0.0557 ( 7351 PWs) bands (ev): -39.8264 -39.8264 -4.6506 -4.6506 -2.4724 -2.4516 -2.4286 -2.4286 -1.8622 -1.8622 -1.7260 -1.7206 -1.7206 -1.6993 4.9073 4.9073 6.2995 6.2995 6.4674 6.4866 7.6381 7.6381 10.0439 10.0439 10.2549 10.2568 10.3787 10.3787 k = 0.1477 0.0853 0.0603 ( 7351 PWs) bands (ev): -39.8264 -39.8264 -4.6378 -4.6378 -2.4725 -2.4505 -2.4221 -2.4221 -1.8582 -1.8582 -1.7251 -1.7193 -1.7193 -1.6968 4.7565 4.7565 6.2668 6.2668 6.4342 6.4542 7.6783 7.6783 10.0965 10.0965 10.3022 10.3046 10.4611 10.4611 k = 0.1591 0.0919 0.0649 ( 7345 PWs) bands (ev): -39.8264 -39.8264 -4.6244 -4.6244 -2.4726 -2.4495 -2.4149 -2.4149 -1.8541 -1.8541 -1.7240 -1.7175 -1.7175 -1.6943 4.6057 4.6057 6.2332 6.2332 6.4001 6.4210 7.7131 7.7131 10.1482 10.1482 10.3492 10.3522 10.5489 10.5489 k = 0.1705 0.0984 0.0696 ( 7345 PWs) bands (ev): -39.8264 -39.8264 -4.6103 -4.6103 -2.4726 -2.4485 -2.4073 -2.4073 -1.8500 -1.8500 -1.7227 -1.7151 -1.7151 -1.6918 4.4554 4.4554 6.1990 6.1990 6.3655 6.3870 7.7428 7.7428 10.1984 10.1984 10.3952 10.3987 10.6413 10.6413 k = 0.1818 0.1050 0.0742 ( 7330 PWs) bands (ev): -39.8263 -39.8263 -4.5957 -4.5957 -2.4725 -2.4476 -2.3991 -2.3991 -1.8458 -1.8458 -1.7213 -1.7119 -1.7119 -1.6892 4.3057 4.3057 6.1644 6.1644 6.3306 6.3527 7.7679 7.7679 10.2464 10.2464 10.4393 10.4434 10.7377 10.7377 k = 0.1932 0.1115 0.0789 ( 7348 PWs) bands (ev): -39.8263 -39.8263 -4.5807 -4.5807 -2.4724 -2.4467 -2.3903 -2.3903 -1.8419 -1.8419 -1.7196 -1.7079 -1.7079 -1.6866 4.1569 4.1569 6.1297 6.1297 6.2956 6.3181 7.7890 7.7890 10.2917 10.2917 10.4810 10.4855 10.8373 10.8373 k = 0.2045 0.1181 0.0835 ( 7348 PWs) bands (ev): -39.8263 -39.8263 -4.5652 -4.5652 -2.4722 -2.4460 -2.3811 -2.3811 -1.8381 -1.8381 -1.7178 -1.7029 -1.7029 -1.6840 4.0093 4.0093 6.0950 6.0950 6.2607 6.2835 7.8065 7.8065 10.3338 10.3338 10.5194 10.5244 10.9395 10.9395 k = 0.2159 0.1247 0.0881 ( 7339 PWs) bands (ev): -39.8263 -39.8263 -4.5496 -4.5496 -2.4720 -2.4453 -2.3713 -2.3713 -1.8346 -1.8346 -1.7158 -1.6967 -1.6967 -1.6814 3.8631 3.8631 6.0605 6.0605 6.2261 6.2491 7.8208 7.8208 10.3721 10.3721 10.5541 10.5594 11.0437 11.0437 k = 0.2273 0.1312 0.0928 ( 7321 PWs) bands (ev): -39.8263 -39.8263 -4.5337 -4.5337 -2.4717 -2.4447 -2.3611 -2.3611 -1.8316 -1.8316 -1.7137 -1.6892 -1.6892 -1.6788 3.7185 3.7185 6.0264 6.0264 6.1920 6.2151 7.8324 7.8324 10.4063 10.4063 10.5846 10.5900 11.1492 11.1492 k = 0.2386 0.1378 0.0974 ( 7315 PWs) bands (ev): -39.8263 -39.8263 -4.5177 -4.5177 -2.4714 -2.4442 -2.3506 -2.3506 -1.8289 -1.8289 -1.7114 -1.6804 -1.6804 -1.6763 3.5759 3.5759 5.9929 5.9929 6.1584 6.1814 7.8414 7.8414 10.4360 10.4360 10.6104 10.6159 11.2555 11.2555 k = 0.2500 0.1443 0.1021 ( 7315 PWs) bands (ev): -39.8263 -39.8263 -4.5017 -4.5017 -2.4710 -2.4438 -2.3396 -2.3396 -1.8268 -1.8268 -1.7089 -1.6738 -1.6701 -1.6701 3.4354 3.4354 5.9599 5.9599 6.1255 6.1484 7.8484 7.8484 10.4612 10.4612 10.6314 10.6368 11.3619 11.3619 k = 0.2614 0.1509 0.1067 ( 7309 PWs) bands (ev): -39.8263 -39.8263 -4.4857 -4.4857 -2.4706 -2.4435 -2.3284 -2.3284 -1.8250 -1.8250 -1.7064 -1.6713 -1.6582 -1.6582 3.2972 3.2972 5.9278 5.9278 6.0935 6.1162 7.8536 7.8536 10.4816 10.4816 10.6476 10.6528 11.4679 11.4679 k = 0.2727 0.1575 0.1113 ( 7321 PWs) bands (ev): -39.8263 -39.8263 -4.4700 -4.4700 -2.4701 -2.4433 -2.3170 -2.3170 -1.8237 -1.8237 -1.7037 -1.6689 -1.6449 -1.6449 3.1617 3.1617 5.8965 5.8965 6.0624 6.0848 7.8572 7.8572 10.4975 10.4975 10.6590 10.6640 11.5728 11.5728 k = 0.2841 0.1640 0.1160 ( 7324 PWs) bands (ev): -39.8263 -39.8263 -4.4544 -4.4544 -2.4696 -2.4432 -2.3055 -2.3055 -1.8228 -1.8228 -1.7009 -1.6666 -1.6300 -1.6300 3.0292 3.0292 5.8662 5.8662 6.0323 6.0543 7.8596 7.8596 10.5089 10.5089 10.6659 10.6706 11.6763 11.6763 k = 0.2955 0.1706 0.1206 ( 7327 PWs) bands (ev): -39.8263 -39.8263 -4.4393 -4.4393 -2.4691 -2.4431 -2.2939 -2.2939 -1.8222 -1.8222 -1.6981 -1.6644 -1.6137 -1.6137 2.8997 2.8997 5.8370 5.8370 6.0035 6.0249 7.8608 7.8608 10.5162 10.5162 10.6688 10.6730 11.7775 11.7775 k = 0.3068 0.1771 0.1253 ( 7327 PWs) bands (ev): -39.8263 -39.8263 -4.4245 -4.4245 -2.4685 -2.4432 -2.2823 -2.2823 -1.8219 -1.8219 -1.6951 -1.6623 -1.5960 -1.5960 2.7738 2.7738 5.8090 5.8090 5.9758 5.9966 7.8611 7.8611 10.5198 10.5198 10.6679 10.6717 11.8760 11.8760 k = 0.3182 0.1837 0.1299 ( 7324 PWs) bands (ev): -39.8263 -39.8263 -4.4102 -4.4102 -2.4679 -2.4434 -2.2709 -2.2709 -1.8219 -1.8219 -1.6922 -1.6603 -1.5770 -1.5770 2.6515 2.6515 5.7822 5.7822 5.9494 5.9695 7.8607 7.8607 10.5201 10.5201 10.6639 10.6673 11.9711 11.9711 k = 0.3295 0.1903 0.1345 ( 7324 PWs) bands (ev): -39.8262 -39.8262 -4.3965 -4.3965 -2.4672 -2.4436 -2.2598 -2.2598 -1.8220 -1.8220 -1.6891 -1.6584 -1.5567 -1.5567 2.5334 2.5334 5.7567 5.7567 5.9244 5.9437 7.8597 7.8597 10.5176 10.5176 10.6573 10.6602 12.0623 12.0623 k = 0.3409 0.1968 0.1392 ( 7324 PWs) bands (ev): -39.8262 -39.8262 -4.3833 -4.3833 -2.4666 -2.4440 -2.2490 -2.2490 -1.8223 -1.8223 -1.6861 -1.6567 -1.5355 -1.5355 2.4196 2.4196 5.7326 5.7326 5.9008 5.9193 7.8583 7.8583 10.5128 10.5128 10.6486 10.6510 12.1488 12.1488 k = 0.3523 0.2034 0.1438 ( 7330 PWs) bands (ev): -39.8262 -39.8262 -4.3709 -4.3709 -2.4658 -2.4444 -2.2386 -2.2386 -1.8227 -1.8227 -1.6831 -1.6551 -1.5133 -1.5133 2.3107 2.3107 5.7099 5.7099 5.8787 5.8962 7.8565 7.8565 10.5062 10.5062 10.6383 10.6403 12.2302 12.2302 k = 0.3636 0.2099 0.1485 ( 7327 PWs) bands (ev): -39.8262 -39.8262 -4.3592 -4.3592 -2.4651 -2.4449 -2.2287 -2.2287 -1.8232 -1.8232 -1.6801 -1.6537 -1.4905 -1.4905 2.2068 2.2068 5.6887 5.6887 5.8582 5.8746 7.8545 7.8545 10.4983 10.4983 10.6269 10.6285 12.3060 12.3060 k = 0.3750 0.2165 0.1531 ( 7333 PWs) bands (ev): -39.8262 -39.8262 -4.3483 -4.3483 -2.4643 -2.4455 -2.2193 -2.2193 -1.8237 -1.8237 -1.6772 -1.6525 -1.4672 -1.4672 2.1086 2.1086 5.6691 5.6691 5.8391 5.8545 7.8523 7.8523 10.4895 10.4895 10.6149 10.6161 12.3758 12.3758 k = 0.3864 0.2231 0.1577 ( 7321 PWs) bands (ev): -39.8262 -39.8262 -4.3382 -4.3382 -2.4635 -2.4461 -2.2106 -2.2106 -1.8242 -1.8242 -1.6743 -1.6515 -1.4439 -1.4439 2.0164 2.0164 5.6510 5.6510 5.8217 5.8359 7.8501 7.8501 10.4802 10.4802 10.6026 10.6035 12.4392 12.4392 k = 0.3977 0.2296 0.1624 ( 7318 PWs) bands (ev): -39.8262 -39.8262 -4.3290 -4.3290 -2.4627 -2.4468 -2.2027 -2.2027 -1.8247 -1.8247 -1.6715 -1.6506 -1.4209 -1.4209 1.9307 1.9307 5.6345 5.6345 5.8060 5.8189 7.8479 7.8479 10.4707 10.4707 10.5905 10.5912 12.4962 12.4962 k = 0.4091 0.2362 0.1670 ( 7315 PWs) bands (ev): -39.8262 -39.8262 -4.3207 -4.3207 -2.4619 -2.4475 -2.1954 -2.1954 -1.8252 -1.8252 -1.6688 -1.6500 -1.3986 -1.3986 1.8520 1.8520 5.6197 5.6197 5.7919 5.8035 7.8458 7.8458 10.4614 10.4614 10.5788 10.5793 12.5465 12.5465 k = 0.4205 0.2427 0.1716 ( 7309 PWs) bands (ev): -39.8262 -39.8262 -4.3133 -4.3133 -2.4610 -2.4483 -2.1889 -2.1889 -1.8257 -1.8257 -1.6662 -1.6496 -1.3773 -1.3773 1.7809 1.7809 5.6065 5.6065 5.7795 5.7898 7.8438 7.8438 10.4526 10.4526 10.5679 10.5682 12.5903 12.5903 k = 0.4318 0.2493 0.1763 ( 7309 PWs) bands (ev): -39.8262 -39.8262 -4.3068 -4.3068 -2.4601 -2.4491 -2.1833 -2.1833 -1.8261 -1.8261 -1.6638 -1.6494 -1.3576 -1.3576 1.7178 1.7178 5.5951 5.5951 5.7688 5.7777 7.8420 7.8420 10.4445 10.4445 10.5580 10.5582 12.6277 12.6277 k = 0.4432 0.2559 0.1809 ( 7315 PWs) bands (ev): -39.8262 -39.8262 -4.3013 -4.3013 -2.4592 -2.4500 -2.1785 -2.1785 -1.8265 -1.8265 -1.6615 -1.6494 -1.3399 -1.3399 1.6633 1.6633 5.5854 5.5854 5.7599 5.7674 7.8404 7.8404 10.4373 10.4373 10.5493 10.5494 12.6589 12.6589 k = 0.4545 0.2624 0.1856 ( 7318 PWs) bands (ev): -39.8262 -39.8262 -4.2968 -4.2968 -2.4583 -2.4508 -2.1745 -2.1745 -1.8268 -1.8268 -1.6594 -1.6496 -1.3247 -1.3247 1.6179 1.6179 5.5774 5.5774 5.7527 5.7587 7.8391 7.8391 10.4312 10.4312 10.5419 10.5420 12.6840 12.6840 k = 0.4659 0.2690 0.1902 ( 7327 PWs) bands (ev): -39.8262 -39.8262 -4.2933 -4.2933 -2.4574 -2.4518 -2.1714 -2.1714 -1.8271 -1.8271 -1.6575 -1.6501 -1.3123 -1.3123 1.5821 1.5821 5.5712 5.5712 5.7472 5.7518 7.8380 7.8380 10.4263 10.4263 10.5361 10.5361 12.7032 12.7032 k = 0.4773 0.2756 0.1948 ( 7321 PWs) bands (ev): -39.8262 -39.8262 -4.2908 -4.2908 -2.4564 -2.4527 -2.1692 -2.1692 -1.8273 -1.8273 -1.6557 -1.6508 -1.3032 -1.3032 1.5562 1.5562 5.5667 5.5667 5.7436 5.7466 7.8372 7.8372 10.4227 10.4227 10.5318 10.5318 12.7169 12.7169 k = 0.4886 0.2821 0.1995 ( 7336 PWs) bands (ev): -39.8262 -39.8262 -4.2893 -4.2893 -2.4555 -2.4536 -2.1679 -2.1679 -1.8274 -1.8274 -1.6542 -1.6517 -1.2976 -1.2976 1.5405 1.5405 5.5641 5.5641 5.7417 5.7432 7.8367 7.8367 10.4206 10.4206 10.5292 10.5292 12.7250 12.7250 k = 0.5000 0.2887 0.2041 ( 7336 PWs) bands (ev): -39.8262 -39.8262 -4.2887 -4.2887 -2.4546 -2.4546 -2.1674 -2.1674 -1.8274 -1.8274 -1.6528 -1.6528 -1.2958 -1.2958 1.5353 1.5353 5.5632 5.5632 5.7415 5.7415 7.8366 7.8366 10.4198 10.4198 10.5283 10.5283 12.7277 12.7277 k = 0.5000 0.2887 0.2041 ( 7336 PWs) bands (ev): -39.8262 -39.8262 -4.2887 -4.2887 -2.4546 -2.4546 -2.1674 -2.1674 -1.8274 -1.8274 -1.6528 -1.6528 -1.2958 -1.2958 1.5353 1.5353 5.5632 5.5632 5.7415 5.7415 7.8366 7.8366 10.4198 10.4198 10.5283 10.5283 12.7277 12.7277 k = 0.5040 0.2770 0.2107 ( 7334 PWs) bands (ev): -39.8262 -39.8262 -4.2894 -4.2875 -2.4544 -2.4544 -2.1744 -2.1605 -1.8277 -1.8268 -1.6529 -1.6529 -1.3009 -1.2901 1.5352 1.5372 5.5569 5.5571 5.7349 5.7349 7.8458 7.8467 10.4194 10.4224 10.5293 10.5294 12.7303 12.7376 k = 0.5081 0.2654 0.2173 ( 7320 PWs) bands (ev): -39.8262 -39.8262 -4.2896 -4.2858 -2.4540 -2.4540 -2.1815 -2.1537 -1.8276 -1.8258 -1.6530 -1.6530 -1.3054 -1.2839 1.5369 1.5409 5.5374 5.5380 5.7161 5.7165 7.8738 7.8755 10.4195 10.4256 10.5339 10.5343 12.7453 12.7597 k = 0.5121 0.2538 0.2239 ( 7314 PWs) bands (ev): -39.8262 -39.8262 -4.2892 -4.2836 -2.4534 -2.4532 -2.1886 -2.1470 -1.8271 -1.8245 -1.6533 -1.6532 -1.3093 -1.2772 1.5404 1.5465 5.5029 5.5043 5.6888 5.6899 7.9184 7.9211 10.4165 10.4256 10.5466 10.5474 12.7716 12.7929 k = 0.5161 0.2421 0.2305 ( 7314 PWs) bands (ev): -39.8262 -39.8262 -4.2884 -4.2809 -2.4525 -2.4522 -2.1957 -2.1404 -1.8262 -1.8229 -1.6536 -1.6534 -1.3126 -1.2701 1.5457 1.5538 5.4519 5.4543 5.6572 5.6594 7.9770 7.9807 10.4080 10.4194 10.5714 10.5722 12.8077 12.8354 k = 0.5202 0.2305 0.2370 ( 7308 PWs) bands (ev): -39.8262 -39.8262 -4.2870 -4.2777 -2.4514 -2.4508 -2.2028 -2.1341 -1.8249 -1.8211 -1.6541 -1.6537 -1.3152 -1.2625 1.5528 1.5630 5.3848 5.3883 5.6240 5.6275 8.0464 8.0511 10.3946 10.4075 10.6091 10.6093 12.8512 12.8851 k = 0.5242 0.2188 0.2436 ( 7311 PWs) bands (ev): -39.8262 -39.8262 -4.2851 -4.2740 -2.4501 -2.4491 -2.2098 -2.1279 -1.8231 -1.8190 -1.6547 -1.6540 -1.3172 -1.2544 1.5615 1.5738 5.3041 5.3084 5.5900 5.5946 8.1233 8.1291 10.3787 10.3928 10.6578 10.6582 12.8994 12.9390 k = 0.5282 0.2072 0.2502 ( 7323 PWs) bands (ev): -39.8262 -39.8262 -4.2828 -4.2699 -2.4486 -2.4471 -2.2167 -2.1220 -1.8209 -1.8168 -1.6554 -1.6544 -1.3184 -1.2460 1.5718 1.5864 5.2129 5.2178 5.5549 5.5605 8.2045 8.2114 10.3632 10.3783 10.7164 10.7174 12.9488 12.9936 k = 0.5323 0.1956 0.2568 ( 7321 PWs) bands (ev): -39.8262 -39.8262 -4.2801 -4.2654 -2.4470 -2.4447 -2.2236 -2.1162 -1.8184 -1.8144 -1.6561 -1.6547 -1.3189 -1.2372 1.5837 1.6006 5.1140 5.1192 5.5182 5.5247 8.2870 8.2950 10.3505 10.3665 10.7843 10.7859 12.9952 13.0447 k = 0.5363 0.1839 0.2634 ( 7323 PWs) bands (ev): -39.8262 -39.8262 -4.2770 -4.2606 -2.4452 -2.4420 -2.2303 -2.1107 -1.8154 -1.8118 -1.6570 -1.6550 -1.3187 -1.2281 1.5971 1.6164 5.0097 5.0150 5.4798 5.4870 8.3680 8.3770 10.3429 10.3600 10.8608 10.8629 13.0338 13.0872 k = 0.5403 0.1723 0.2700 ( 7323 PWs) bands (ev): -39.8262 -39.8262 -4.2735 -4.2554 -2.4433 -2.4389 -2.2369 -2.1055 -1.8121 -1.8092 -1.6580 -1.6553 -1.3177 -1.2187 1.6119 1.6336 4.9019 4.9071 5.4396 5.4474 8.4450 8.4547 10.3425 10.3610 10.9453 10.9477 13.0592 13.1156 k = 0.5444 0.1606 0.2766 ( 7326 PWs) bands (ev): -39.8262 -39.8262 -4.2696 -4.2499 -2.4413 -2.4355 -2.2434 -2.1005 -1.8084 -1.8065 -1.6590 -1.6555 -1.3159 -1.2090 1.6279 1.6522 4.7921 4.7970 5.3978 5.4061 8.5153 8.5256 10.3513 10.3716 11.0373 11.0400 13.0662 13.1249 k = 0.5484 0.1490 0.2831 ( 7330 PWs) bands (ev): -39.8262 -39.8262 -4.2654 -4.2442 -2.4393 -2.4318 -2.2496 -2.0957 -1.8045 -1.8037 -1.6601 -1.6556 -1.3134 -1.1990 1.6451 1.6721 4.6816 4.6859 5.3545 5.3633 8.5772 8.5876 10.3707 10.3933 11.1364 11.1392 13.0513 13.1114 k = 0.5524 0.1374 0.2897 ( 7324 PWs) bands (ev): -39.8262 -39.8262 -4.2610 -4.2383 -2.4372 -2.4278 -2.2557 -2.0912 -1.8010 -1.8003 -1.6613 -1.6556 -1.3101 -1.1888 1.6633 1.6931 4.5713 4.5748 5.3100 5.3193 8.6289 8.6393 10.4017 10.4273 11.2421 11.2449 13.0137 13.0752 k = 0.5565 0.1257 0.2963 ( 7323 PWs) bands (ev): -39.8262 -39.8262 -4.2564 -4.2322 -2.4351 -2.4234 -2.2616 -2.0869 -1.7982 -1.7959 -1.6625 -1.6555 -1.3060 -1.1784 1.6824 1.7150 4.4622 4.4648 5.2646 5.2742 8.6698 8.6797 10.4442 10.4737 11.3540 11.3566 12.9560 13.0192 k = 0.5605 0.1141 0.3029 ( 7317 PWs) bands (ev): -39.8262 -39.8262 -4.2515 -4.2261 -2.4330 -2.4188 -2.2673 -2.0828 -1.7956 -1.7913 -1.6636 -1.6553 -1.3013 -1.1678 1.7020 1.7377 4.3552 4.3566 5.2186 5.2285 8.6997 8.7087 10.4975 10.5317 11.4718 11.4739 12.8834 12.9489 k = 0.5645 0.1024 0.3095 ( 7315 PWs) bands (ev): -39.8262 -39.8262 -4.2466 -4.2198 -2.4310 -2.4139 -2.2728 -2.0790 -1.7930 -1.7866 -1.6648 -1.6550 -1.2958 -1.1571 1.7221 1.7610 4.2509 4.2510 5.1723 5.1825 8.7191 8.7270 10.5598 10.5997 11.5949 11.5962 12.8015 12.8702 k = 0.5685 0.0908 0.3161 ( 7315 PWs) bands (ev): -39.8262 -39.8262 -4.2415 -4.2136 -2.4289 -2.4088 -2.2780 -2.0753 -1.7905 -1.7819 -1.6660 -1.6546 -1.2896 -1.1464 1.7423 1.7845 4.1487 4.1502 5.1259 5.1362 8.7291 8.7357 10.6284 10.6749 11.7230 11.7232 12.7161 12.7888 k = 0.5726 0.0792 0.3226 ( 7316 PWs) bands (ev): -39.8262 -39.8262 -4.2364 -4.2074 -2.4270 -2.4034 -2.2830 -2.0718 -1.7881 -1.7772 -1.6672 -1.6540 -1.2828 -1.1357 1.7624 1.8080 4.0505 4.0538 5.0797 5.0902 8.7309 8.7361 10.6998 10.7537 11.8540 11.8557 12.6330 12.7100 k = 0.5766 0.0675 0.3292 ( 7320 PWs) bands (ev): -39.8262 -39.8262 -4.2313 -4.2013 -2.4251 -2.3979 -2.2877 -2.0686 -1.7859 -1.7725 -1.6683 -1.6533 -1.2755 -1.1250 1.7820 1.8311 3.9570 3.9623 5.0339 5.0445 8.7261 8.7297 10.7696 10.8317 11.9875 11.9926 12.5581 12.6388 k = 0.5806 0.0559 0.3358 ( 7319 PWs) bands (ev): -39.8262 -39.8262 -4.2262 -4.1953 -2.4233 -2.3923 -2.2922 -2.0655 -1.7839 -1.7680 -1.6694 -1.6524 -1.2677 -1.1146 1.8009 1.8535 3.8692 3.8766 4.9888 4.9995 8.7159 8.7180 10.8330 10.9033 12.1212 12.1329 12.4993 12.5806 k = 0.5847 0.0442 0.3424 ( 7316 PWs) bands (ev): -39.8261 -39.8261 -4.2212 -4.1895 -2.4217 -2.3867 -2.2963 -2.0627 -1.7820 -1.7636 -1.6705 -1.6514 -1.2596 -1.1043 1.8186 1.8748 3.7876 3.7972 4.9446 4.9552 8.7017 8.7021 10.8845 10.9623 12.2467 12.2756 12.4707 12.5414 k = 0.5887 0.0326 0.3490 ( 7318 PWs) bands (ev): -39.8261 -39.8261 -4.2164 -4.1840 -2.4201 -2.3810 -2.3001 -2.0600 -1.7803 -1.7593 -1.6715 -1.6504 -1.2512 -1.0945 1.8349 1.8946 3.7130 3.7249 4.9015 4.9121 8.6832 8.6844 10.9191 11.0021 12.3355 12.4155 12.5061 12.5301 k = 0.5927 0.0210 0.3556 ( 7316 PWs) bands (ev): -39.8261 -39.8261 -4.2117 -4.1788 -2.4187 -2.3756 -2.3034 -2.0576 -1.7787 -1.7553 -1.6726 -1.6492 -1.2428 -1.0851 1.8494 1.9124 3.6463 3.6604 4.8597 4.8702 8.6622 8.6649 10.9329 11.0179 12.3803 12.5064 12.5957 12.6166 k = 0.5968 0.0093 0.3622 ( 7318 PWs) bands (ev): -39.8261 -39.8261 -4.2073 -4.1739 -2.4175 -2.3703 -2.3063 -2.0554 -1.7773 -1.7514 -1.6735 -1.6480 -1.2344 -1.0764 1.8618 1.9278 3.5881 3.6043 4.8193 4.8297 8.6398 8.6441 10.9244 11.0077 12.4287 12.5501 12.7362 12.7547 k = 0.6008-0.0023 0.3687 ( 7315 PWs) bands (ev): -39.8261 -39.8261 -4.2031 -4.1694 -2.4164 -2.3656 -2.3085 -2.0534 -1.7761 -1.7478 -1.6745 -1.6467 -1.2263 -1.0684 1.8720 1.9407 3.5390 3.5571 4.7806 4.7907 8.6166 8.6225 10.8948 10.9735 12.4974 12.6095 12.8851 12.8997 k = 0.6048-0.0140 0.3753 ( 7310 PWs) bands (ev): -39.8261 -39.8261 -4.1992 -4.1653 -2.4154 -2.3614 -2.3099 -2.0517 -1.7751 -1.7445 -1.6755 -1.6455 -1.2187 -1.0614 1.8798 1.9507 3.4995 3.5191 4.7436 4.7535 8.5932 8.6006 10.8472 10.9197 12.5850 12.6871 13.0340 13.0452 k = 0.6089-0.0256 0.3819 ( 7317 PWs) bands (ev): -39.8261 -39.8261 -4.1956 -4.1616 -2.4146 -2.3582 -2.3103 -2.0503 -1.7741 -1.7413 -1.6765 -1.6442 -1.2117 -1.0555 1.8855 1.9579 3.4699 3.4906 4.7085 4.7182 8.5699 8.5788 10.7854 10.8513 12.6861 12.7779 13.1793 13.1870 k = 0.6129-0.0372 0.3885 ( 7321 PWs) bands (ev): -39.8261 -39.8261 -4.1924 -4.1585 -2.4139 -2.3560 -2.3096 -2.0492 -1.7733 -1.7385 -1.6775 -1.6431 -1.2056 -1.0509 1.8891 1.9625 3.4504 3.4716 4.6755 4.6849 8.5471 8.5575 10.7131 10.7727 12.7941 12.8757 13.3168 13.3202 k = 0.6169-0.0489 0.3951 ( 7314 PWs) bands (ev): -39.8261 -39.8261 -4.1896 -4.1558 -2.4134 -2.3550 -2.3077 -2.0485 -1.7726 -1.7359 -1.6786 -1.6419 -1.2007 -1.0478 1.8913 1.9649 3.4408 3.4619 4.6446 4.6537 8.5250 8.5369 10.6335 10.6874 12.9015 12.9732 13.4385 13.4407 k = 0.6210-0.0605 0.4017 ( 7312 PWs) bands (ev): -39.8261 -39.8261 -4.1872 -4.1537 -2.4130 -2.3549 -2.3050 -2.0481 -1.7721 -1.7335 -1.6797 -1.6409 -1.1971 -1.0464 1.8927 1.9657 3.4407 3.4612 4.6160 4.6247 8.5038 8.5172 10.5490 10.5979 13.0000 13.0625 13.5351 13.5435 k = 0.6250-0.0722 0.4082 ( 7310 PWs) bands (ev): -39.8261 -39.8261 -4.1854 -4.1522 -2.4128 -2.3556 -2.3015 -2.0481 -1.7716 -1.7313 -1.6808 -1.6401 -1.1950 -1.0469 1.8939 1.9657 3.4495 3.4689 4.5898 4.5981 8.4838 8.4987 10.4615 10.5062 13.0807 13.1353 13.6066 13.6189 k = 0.6250-0.0722 0.4082 ( 7310 PWs) bands (ev): -39.8261 -39.8261 -4.1854 -4.1522 -2.4128 -2.3556 -2.3015 -2.0481 -1.7716 -1.7313 -1.6808 -1.6401 -1.1950 -1.0469 1.8939 1.9657 3.4495 3.4689 4.5898 4.5981 8.4838 8.4987 10.4615 10.5062 13.0807 13.1353 13.6066 13.6189 k = 0.6181-0.0682 0.4196 ( 7309 PWs) bands (ev): -39.8261 -39.8261 -4.1853 -4.1522 -2.4126 -2.3557 -2.3017 -2.0479 -1.7715 -1.7312 -1.6809 -1.6401 -1.1948 -1.0466 1.8942 1.9660 3.4502 3.4698 4.5845 4.5927 8.4931 8.5082 10.4614 10.5063 13.0344 13.0966 13.6069 13.6678 k = 0.6111-0.0642 0.4309 ( 7309 PWs) bands (ev): -39.8261 -39.8261 -4.1852 -4.1519 -2.4122 -2.3558 -2.3023 -2.0476 -1.7714 -1.7309 -1.6810 -1.6404 -1.1940 -1.0457 1.8951 1.9668 3.4526 3.4725 4.5689 4.5767 8.5208 8.5364 10.4613 10.5065 12.9269 12.9967 13.6243 13.7089 k = 0.6042-0.0601 0.4423 ( 7311 PWs) bands (ev): -39.8261 -39.8261 -4.1850 -4.1515 -2.4114 -2.3559 -2.3032 -2.0471 -1.7713 -1.7304 -1.6811 -1.6408 -1.1926 -1.0443 1.8965 1.9682 3.4564 3.4769 4.5435 4.5508 8.5664 8.5827 10.4611 10.5068 12.7932 12.8662 13.6123 13.6726 k = 0.5972-0.0561 0.4536 ( 7311 PWs) bands (ev): -39.8261 -39.8261 -4.1847 -4.1509 -2.4103 -2.3561 -2.3045 -2.0463 -1.7711 -1.7297 -1.6813 -1.6414 -1.1908 -1.0423 1.8985 1.9701 3.4618 3.4831 4.5093 4.5159 8.6289 8.6461 10.4607 10.5070 12.6481 12.7224 13.5640 13.5983 k = 0.5903-0.0521 0.4649 ( 7311 PWs) bands (ev): -39.8261 -39.8261 -4.1844 -4.1502 -2.4090 -2.3563 -2.3061 -2.0454 -1.7708 -1.7288 -1.6816 -1.6421 -1.1886 -1.0397 1.9010 1.9723 3.4686 3.4910 4.4675 4.4732 8.7074 8.7254 10.4600 10.5072 12.4979 12.5729 13.4938 13.5132 k = 0.5833-0.0481 0.4763 ( 7310 PWs) bands (ev): -39.8261 -39.8261 -4.1840 -4.1493 -2.4074 -2.3566 -2.3080 -2.0444 -1.7706 -1.7276 -1.6819 -1.6429 -1.1859 -1.0368 1.9038 1.9750 3.4768 3.5006 4.4194 4.4245 8.8003 8.8190 10.4589 10.5072 12.3456 12.4210 13.4115 13.4260 k = 0.5764-0.0441 0.4876 ( 7316 PWs) bands (ev): -39.8261 -39.8261 -4.1835 -4.1484 -2.4055 -2.3570 -2.3102 -2.0433 -1.7703 -1.7263 -1.6822 -1.6438 -1.1828 -1.0334 1.9069 1.9779 3.4863 3.5119 4.3659 4.3714 8.9065 8.9256 10.4573 10.5068 12.1926 12.2685 13.3235 13.3398 k = 0.5694-0.0401 0.4990 ( 7312 PWs) bands (ev): -39.8261 -39.8261 -4.1830 -4.1473 -2.4034 -2.3574 -2.3125 -2.0421 -1.7701 -1.7249 -1.6825 -1.6449 -1.1795 -1.0297 1.9102 1.9811 3.4969 3.5247 4.3085 4.3158 9.0243 9.0436 10.4550 10.5059 12.0401 12.1164 13.2349 13.2549 k = 0.5625-0.0361 0.5103 ( 7314 PWs) bands (ev): -39.8261 -39.8261 -4.1824 -4.1462 -2.4011 -2.3578 -2.3150 -2.0408 -1.7699 -1.7233 -1.6828 -1.6460 -1.1760 -1.0257 1.9136 1.9843 3.5086 3.5392 4.2486 4.2591 9.1523 9.1715 10.4519 10.5042 11.8886 11.9655 13.1483 13.1721 k = 0.5556-0.0321 0.5217 ( 7312 PWs) bands (ev): -39.8261 -39.8261 -4.1819 -4.1451 -2.3986 -2.3582 -2.3177 -2.0396 -1.7697 -1.7217 -1.6831 -1.6471 -1.1723 -1.0216 1.9170 1.9874 3.5210 3.5551 4.1878 4.2027 9.2890 9.3079 10.4478 10.5015 11.7388 11.8163 13.0652 13.0927 k = 0.5486-0.0281 0.5330 ( 7313 PWs) bands (ev): -39.8261 -39.8261 -4.1813 -4.1441 -2.3961 -2.3587 -2.3203 -2.0384 -1.7695 -1.7201 -1.6833 -1.6483 -1.1687 -1.0175 1.9201 1.9905 3.5338 3.5722 4.1277 4.1479 9.4329 9.4511 10.4425 10.4975 11.5909 11.6694 12.9869 13.0178 k = 0.5417-0.0241 0.5443 ( 7309 PWs) bands (ev): -39.8261 -39.8261 -4.1807 -4.1430 -2.3935 -2.3591 -2.3230 -2.0373 -1.7694 -1.7185 -1.6834 -1.6495 -1.1650 -1.0134 1.9230 1.9932 3.5467 3.5904 4.0695 4.0963 9.5820 9.5997 10.4359 10.4919 11.4455 11.5252 12.9146 12.9485 k = 0.5347-0.0200 0.5557 ( 7306 PWs) bands (ev): -39.8261 -39.8261 -4.1801 -4.1420 -2.3910 -2.3594 -2.3256 -2.0363 -1.7693 -1.7171 -1.6834 -1.6506 -1.1616 -1.0095 1.9254 1.9957 3.5592 3.6094 4.0146 4.0494 9.7341 9.7522 10.4283 10.4847 11.3029 11.3845 12.8493 12.8859 k = 0.5278-0.0160 0.5670 ( 7307 PWs) bands (ev): -39.8261 -39.8261 -4.1796 -4.1411 -2.3886 -2.3597 -2.3280 -2.0354 -1.7692 -1.7159 -1.6832 -1.6516 -1.1585 -1.0060 1.9274 1.9976 3.5705 3.6284 3.9647 4.0085 9.8856 9.9066 10.4201 10.4757 11.1638 11.2483 12.7925 12.8312 k = 0.5208-0.0120 0.5784 ( 7300 PWs) bands (ev): -39.8261 -39.8261 -4.1792 -4.1404 -2.3867 -2.3598 -2.3301 -2.0347 -1.7691 -1.7149 -1.6830 -1.6525 -1.1559 -1.0030 1.9288 1.9991 3.5798 3.6467 3.9215 3.9753 10.0304 10.0602 10.4135 10.4656 11.0293 11.1185 12.7454 12.7857 k = 0.5139-0.0080 0.5897 ( 7290 PWs) bands (ev): -39.8261 -39.8261 -4.1789 -4.1398 -2.3851 -2.3597 -2.3318 -2.0341 -1.7691 -1.7142 -1.6828 -1.6532 -1.1538 -1.0006 1.9297 2.0001 3.5866 3.6623 3.8873 3.9509 10.1557 10.2064 10.4143 10.4571 10.9021 10.9994 12.7097 12.7510 k = 0.5069-0.0040 0.6010 ( 7292 PWs) bands (ev): -39.8261 -39.8261 -4.1786 -4.1395 -2.3842 -2.3596 -2.3330 -2.0338 -1.7691 -1.7139 -1.6826 -1.6536 -1.1524 -0.9991 1.9301 2.0006 3.5903 3.6730 3.8652 3.9364 10.2357 10.3217 10.4364 10.4611 10.7910 10.9029 12.6869 12.7287 k = 0.5000 0.0000 0.6124 ( 7312 PWs) bands (ev): -39.8261 -39.8261 -4.1786 -4.1393 -2.3839 -2.3595 -2.3334 -2.0337 -1.7691 -1.7137 -1.6825 -1.6538 -1.1519 -0.9985 1.9302 2.0007 3.5914 3.6767 3.8577 3.9317 10.2571 10.3564 10.4710 10.4743 10.7349 10.8606 12.6788 12.7208 k = 0.5000 0.0000 0.6124 ( 7312 PWs) bands (ev): -39.8261 -39.8261 -4.1786 -4.1393 -2.3839 -2.3595 -2.3334 -2.0337 -1.7691 -1.7137 -1.6825 -1.6538 -1.1519 -0.9985 1.9302 2.0007 3.5914 3.6767 3.8577 3.9317 10.2571 10.3564 10.4710 10.4743 10.7349 10.8606 12.6788 12.7208 k = 0.5000 0.0080 0.6010 ( 7290 PWs) bands (ev): -39.8261 -39.8261 -4.1788 -4.1396 -2.3841 -2.3596 -2.3333 -2.0338 -1.7691 -1.7141 -1.6823 -1.6538 -1.1526 -0.9991 1.9301 2.0007 3.5880 3.6689 3.8705 3.9397 10.2379 10.3280 10.4724 10.4967 10.7488 10.8697 12.6832 12.7259 k = 0.5000 0.0160 0.5897 ( 7286 PWs) bands (ev): -39.8261 -39.8261 -4.1794 -4.1403 -2.3847 -2.3600 -2.3328 -2.0342 -1.7693 -1.7152 -1.6818 -1.6538 -1.1547 -1.0009 1.9299 2.0007 3.5791 3.6509 3.9037 3.9626 10.1911 10.2679 10.4847 10.5213 10.7891 10.8972 12.6963 12.7409 k = 0.5000 0.0241 0.5784 ( 7296 PWs) bands (ev): -39.8261 -39.8261 -4.1805 -4.1416 -2.3858 -2.3607 -2.3319 -2.0349 -1.7696 -1.7170 -1.6809 -1.6538 -1.1580 -1.0038 1.9295 2.0005 3.5678 3.6307 3.9492 3.9976 10.1308 10.1977 10.4911 10.5347 10.8506 10.9430 12.7179 12.7654 k = 0.5000 0.0321 0.5670 ( 7312 PWs) bands (ev): -39.8261 -39.8261 -4.1821 -4.1433 -2.3871 -2.3617 -2.3307 -2.0359 -1.7699 -1.7192 -1.6799 -1.6539 -1.1627 -1.0079 1.9285 1.9998 3.5571 3.6132 4.0022 4.0416 10.0645 10.1241 10.4874 10.5374 10.9260 11.0049 12.7479 12.7989 k = 0.5000 0.0401 0.5557 ( 7310 PWs) bands (ev): -39.8261 -39.8261 -4.1840 -4.1454 -2.3888 -2.3632 -2.3292 -2.0371 -1.7704 -1.7220 -1.6788 -1.6540 -1.1684 -1.0130 1.9268 1.9983 3.5496 3.6007 4.0603 4.0925 9.9955 10.0494 10.4754 10.5312 11.0097 11.0794 12.7857 12.8406 k = 0.5000 0.0481 0.5443 ( 7316 PWs) bands (ev): -39.8261 -39.8261 -4.1863 -4.1481 -2.3907 -2.3650 -2.3272 -2.0386 -1.7710 -1.7251 -1.6775 -1.6541 -1.1752 -1.0191 1.9240 1.9954 3.5472 3.5947 4.1222 4.1485 9.9256 9.9748 10.4577 10.5184 11.0986 11.1630 12.8309 12.8897 k = 0.5000 0.0561 0.5330 ( 7308 PWs) bands (ev): -39.8261 -39.8261 -4.1891 -4.1512 -2.3928 -2.3672 -2.3250 -2.0404 -1.7717 -1.7286 -1.6763 -1.6543 -1.1829 -1.0260 1.9198 1.9909 3.5513 3.5959 4.1870 4.2085 9.8555 9.9008 10.4363 10.5007 11.1910 11.2529 12.8827 12.9453 k = 0.5000 0.0642 0.5217 ( 7308 PWs) bands (ev): -39.8261 -39.8261 -4.1922 -4.1547 -2.3951 -2.3699 -2.3224 -2.0423 -1.7725 -1.7323 -1.6751 -1.6545 -1.1913 -1.0338 1.9140 1.9844 3.5628 3.6049 4.2540 4.2717 9.7857 9.8275 10.4124 10.4797 11.2858 11.3471 12.9402 13.0065 k = 0.5000 0.0722 0.5103 ( 7296 PWs) bands (ev): -39.8261 -39.8261 -4.1956 -4.1586 -2.3975 -2.3729 -2.3196 -2.0445 -1.7734 -1.7362 -1.6738 -1.6548 -1.2003 -1.0423 1.9064 1.9755 3.5824 3.6221 4.3228 4.3373 9.7164 9.7550 10.3872 10.4566 11.3818 11.4442 13.0025 13.0722 k = 0.5000 0.0802 0.4990 ( 7304 PWs) bands (ev): -39.8261 -39.8261 -4.1994 -4.1629 -2.4000 -2.3762 -2.3164 -2.0468 -1.7745 -1.7403 -1.6726 -1.6552 -1.2097 -1.0514 1.8969 1.9643 3.6103 3.6475 4.3929 4.4049 9.6477 9.6833 10.3615 10.4323 11.4781 11.5427 13.0678 13.1409 k = 0.5000 0.0882 0.4876 ( 7308 PWs) bands (ev): -39.8261 -39.8261 -4.2034 -4.1676 -2.4026 -2.3798 -2.3131 -2.0493 -1.7756 -1.7446 -1.6715 -1.6555 -1.2193 -1.0610 1.8853 1.9507 3.6467 3.6813 4.4638 4.4739 9.5795 9.6124 10.3362 10.4078 11.5733 11.6412 13.1330 13.2101 k = 0.5000 0.0962 0.4763 ( 7304 PWs) bands (ev): -39.8261 -39.8261 -4.2077 -4.1726 -2.4053 -2.3837 -2.3094 -2.0520 -1.7770 -1.7490 -1.6703 -1.6560 -1.2290 -1.0710 1.8719 1.9349 3.6914 3.7233 4.5351 4.5441 9.5117 9.5420 10.3117 10.3837 11.6655 11.7378 13.1882 13.2728 k = 0.5000 0.1042 0.4649 ( 7306 PWs) bands (ev): -39.8261 -39.8261 -4.2122 -4.1779 -2.4080 -2.3877 -2.3056 -2.0549 -1.7784 -1.7535 -1.6692 -1.6564 -1.2387 -1.0814 1.8567 1.9169 3.7442 3.7732 4.6066 4.6150 9.4442 9.4719 10.2888 10.3606 11.7520 11.8298 13.1936 13.3039 k = 0.5000 0.1123 0.4536 ( 7308 PWs) bands (ev): -39.8261 -39.8261 -4.2170 -4.1835 -2.4108 -2.3919 -2.3015 -2.0579 -1.7801 -1.7582 -1.6681 -1.6568 -1.2482 -1.0921 1.8399 1.8971 3.8046 3.8307 4.6778 4.6862 9.3767 9.4020 10.2679 10.3391 11.8284 11.9125 13.1007 13.2356 k = 0.5000 0.1203 0.4423 ( 7308 PWs) bands (ev): -39.8261 -39.8261 -4.2218 -4.1892 -2.4136 -2.3962 -2.2972 -2.0610 -1.7818 -1.7629 -1.6671 -1.6572 -1.2574 -1.1029 1.8217 1.8759 3.8723 3.8954 4.7487 4.7574 9.3090 9.3319 10.2495 10.3197 11.8880 11.9780 12.9735 13.1141 k = 0.5000 0.1283 0.4309 ( 7308 PWs) bands (ev): -39.8261 -39.8261 -4.2268 -4.1952 -2.4164 -2.4006 -2.2927 -2.0643 -1.7838 -1.7677 -1.6661 -1.6576 -1.2662 -1.1138 1.8026 1.8535 3.9465 3.9668 4.8188 4.8280 9.2407 9.2615 10.2339 10.3029 11.9210 12.0132 12.8663 13.0071 k = 0.5000 0.1363 0.4196 ( 7308 PWs) bands (ev): -39.8261 -39.8261 -4.2319 -4.2013 -2.4193 -2.4050 -2.2880 -2.0677 -1.7859 -1.7725 -1.6650 -1.6579 -1.2745 -1.1248 1.7827 1.8304 4.0269 4.0445 4.8880 4.8977 9.1716 9.1904 10.2215 10.2889 11.9167 12.0027 12.8044 12.9367 k = 0.5000 0.1443 0.4082 ( 7304 PWs) bands (ev): -39.8261 -39.8261 -4.2370 -4.2076 -2.4221 -2.4094 -2.2831 -2.0712 -1.7881 -1.7774 -1.6640 -1.6581 -1.2822 -1.1358 1.7623 1.8068 4.1128 4.1277 4.9560 4.9661 9.1013 9.1183 10.2125 10.2780 11.8695 11.9415 12.7954 12.9104 k = 0.5000 0.1524 0.3969 ( 7314 PWs) bands (ev): -39.8262 -39.8262 -4.2420 -4.2138 -2.4249 -2.4138 -2.2779 -2.0749 -1.7905 -1.7822 -1.6631 -1.6582 -1.2892 -1.1468 1.7417 1.7830 4.2035 4.2161 5.0225 5.0330 9.0295 9.0449 10.2071 10.2706 11.7847 11.8423 12.8266 12.9228 k = 0.5000 0.1604 0.3856 ( 7310 PWs) bands (ev): -39.8262 -39.8262 -4.2471 -4.2201 -2.4277 -2.4180 -2.2726 -2.0788 -1.7930 -1.7870 -1.6621 -1.6582 -1.2956 -1.1577 1.7212 1.7594 4.2986 4.3090 5.0872 5.0980 8.9558 8.9699 10.2056 10.2667 11.6744 11.7227 12.8793 12.9606 k = 0.5000 0.1684 0.3742 ( 7312 PWs) bands (ev): -39.8262 -39.8262 -4.2520 -4.2264 -2.4304 -2.4222 -2.2670 -2.0828 -1.7956 -1.7917 -1.6612 -1.6581 -1.3012 -1.1684 1.7009 1.7361 4.3972 4.4058 5.1498 5.1608 8.8799 8.8930 10.2078 10.2665 11.5508 11.5950 12.9384 13.0099 k = 0.5000 0.1764 0.3629 ( 7316 PWs) bands (ev): -39.8262 -39.8262 -4.2568 -4.2326 -2.4331 -2.4261 -2.2613 -2.0870 -1.7983 -1.7962 -1.6603 -1.6579 -1.3061 -1.1790 1.6812 1.7135 4.4988 4.5060 5.2101 5.2212 8.8017 8.8140 10.2140 10.2700 11.4231 11.4660 12.9935 13.0594 k = 0.5000 0.1844 0.3515 ( 7314 PWs) bands (ev): -39.8262 -39.8262 -4.2614 -4.2387 -2.4356 -2.4299 -2.2554 -2.0913 -1.8011 -1.8006 -1.6594 -1.6576 -1.3101 -1.1894 1.6622 1.6916 4.6026 4.6087 5.2679 5.2788 8.7211 8.7327 10.2238 10.2771 11.2971 11.3396 13.0373 13.1000 k = 0.5000 0.1925 0.3402 ( 7306 PWs) bands (ev): -39.8262 -39.8262 -4.2657 -4.2446 -2.4381 -2.4335 -2.2493 -2.0959 -1.8048 -1.8038 -1.6585 -1.6572 -1.3134 -1.1996 1.6441 1.6708 4.7079 4.7133 5.3228 5.3334 8.6381 8.6491 10.2373 10.2876 11.1765 11.2184 13.0643 13.1251 k = 0.5000 0.2005 0.3289 ( 7312 PWs) bands (ev): -39.8262 -39.8262 -4.2699 -4.2503 -2.4404 -2.4368 -2.2430 -2.1007 -1.8087 -1.8066 -1.6577 -1.6567 -1.3160 -1.2095 1.6270 1.6511 4.8136 4.8189 5.3747 5.3850 8.5529 8.5634 10.2540 10.3012 11.0634 11.1043 13.0720 13.1310 k = 0.5000 0.2085 0.3175 ( 7316 PWs) bands (ev): -39.8262 -39.8262 -4.2737 -4.2557 -2.4427 -2.4399 -2.2366 -2.1057 -1.8123 -1.8093 -1.6570 -1.6562 -1.3177 -1.2192 1.6111 1.6326 4.9190 4.9242 5.4235 5.4332 8.4662 8.4759 10.2735 10.3175 10.9593 10.9984 13.0605 13.1172 k = 0.5000 0.2165 0.3062 ( 7320 PWs) bands (ev): -39.8262 -39.8262 -4.2771 -4.2608 -2.4447 -2.4427 -2.2300 -2.1110 -1.8156 -1.8119 -1.6562 -1.6557 -1.3187 -1.2286 1.5964 1.6155 5.0229 5.0281 5.4692 5.4782 8.3785 8.3874 10.2953 10.3359 10.8652 10.9019 13.0329 13.0864 k = 0.5000 0.2245 0.2948 ( 7318 PWs) bands (ev): -39.8262 -39.8262 -4.2802 -4.2657 -2.4467 -2.4452 -2.2233 -2.1165 -1.8185 -1.8145 -1.6556 -1.6552 -1.3189 -1.2377 1.5832 1.5999 5.1237 5.1289 5.5117 5.5198 8.2909 8.2988 10.3187 10.3557 10.7816 10.8153 12.9934 13.0428 k = 0.5000 0.2325 0.2835 ( 7314 PWs) bands (ev): -39.8262 -39.8262 -4.2829 -4.2701 -2.4484 -2.4474 -2.2165 -2.1222 -1.8210 -1.8169 -1.6550 -1.6547 -1.3183 -1.2464 1.5714 1.5859 5.2197 5.2247 5.5512 5.5583 8.2048 8.2117 10.3426 10.3757 10.7092 10.7392 12.9468 12.9916 k = 0.5000 0.2406 0.2722 ( 7322 PWs) bands (ev): -39.8262 -39.8262 -4.2852 -4.2742 -2.4500 -2.4493 -2.2096 -2.1281 -1.8232 -1.8191 -1.6544 -1.6543 -1.3171 -1.2547 1.5611 1.5734 5.3086 5.3131 5.5883 5.5942 8.1221 8.1279 10.3659 10.3947 10.6484 10.6741 12.8977 12.9372 k = 0.5000 0.2486 0.2608 ( 7320 PWs) bands (ev): -39.8262 -39.8262 -4.2870 -4.2778 -2.4513 -2.4509 -2.2026 -2.1342 -1.8249 -1.8212 -1.6539 -1.6538 -1.3152 -1.2627 1.5525 1.5627 5.3875 5.3912 5.6235 5.6279 8.0448 8.0496 10.3870 10.4109 10.5999 10.6204 12.8499 12.8836 k = 0.5000 0.2566 0.2495 ( 7316 PWs) bands (ev): -39.8262 -39.8262 -4.2884 -4.2809 -2.4525 -2.4523 -2.1955 -2.1406 -1.8262 -1.8230 -1.6535 -1.6535 -1.3125 -1.2702 1.5456 1.5536 5.4534 5.4560 5.6573 5.6602 7.9757 7.9794 10.4041 10.4223 10.5645 10.5790 12.8068 12.8344 k = 0.5000 0.2646 0.2381 ( 7318 PWs) bands (ev): -39.8262 -39.8262 -4.2892 -4.2836 -2.4534 -2.4533 -2.1885 -2.1471 -1.8271 -1.8245 -1.6532 -1.6532 -1.3093 -1.2773 1.5404 1.5464 5.5036 5.5051 5.6891 5.6905 7.9176 7.9202 10.4151 10.4270 10.5428 10.5507 12.7711 12.7922 k = 0.5000 0.2726 0.2268 ( 7320 PWs) bands (ev): -39.8262 -39.8262 -4.2896 -4.2858 -2.4540 -2.4540 -2.1814 -2.1537 -1.8276 -1.8258 -1.6530 -1.6530 -1.3053 -1.2840 1.5369 1.5409 5.5377 5.5383 5.7163 5.7168 7.8733 7.8751 10.4192 10.4259 10.5326 10.5353 12.7451 12.7593 k = 0.5000 0.2807 0.2155 ( 7334 PWs) bands (ev): -39.8262 -39.8262 -4.2894 -4.2876 -2.4544 -2.4544 -2.1744 -2.1605 -1.8277 -1.8268 -1.6529 -1.6529 -1.3008 -1.2901 1.5352 1.5372 5.5570 5.5571 5.7349 5.7350 7.8457 7.8466 10.4194 10.4224 10.5291 10.5295 12.7303 12.7375 k = 0.5000 0.2887 0.2041 ( 7336 PWs) bands (ev): -39.8262 -39.8262 -4.2887 -4.2887 -2.4546 -2.4546 -2.1674 -2.1674 -1.8274 -1.8274 -1.6528 -1.6528 -1.2958 -1.2958 1.5353 1.5353 5.5632 5.5632 5.7415 5.7415 7.8366 7.8366 10.4198 10.4198 10.5283 10.5283 12.7277 12.7277 k = 0.5000 0.2887 0.2041 ( 7336 PWs) bands (ev): -39.8262 -39.8262 -4.2887 -4.2887 -2.4546 -2.4546 -2.1674 -2.1674 -1.8274 -1.8274 -1.6528 -1.6528 -1.2958 -1.2958 1.5353 1.5353 5.5632 5.5632 5.7415 5.7415 7.8366 7.8366 10.4198 10.4198 10.5283 10.5283 12.7277 12.7277 k = 0.4960 0.2863 0.2173 ( 7334 PWs) bands (ev): -39.8262 -39.8262 -4.2894 -4.2875 -2.4544 -2.4544 -2.1744 -2.1605 -1.8277 -1.8268 -1.6529 -1.6529 -1.3009 -1.2901 1.5352 1.5372 5.5569 5.5571 5.7349 5.7349 7.8458 7.8467 10.4194 10.4224 10.5293 10.5294 12.7303 12.7376 k = 0.4919 0.2840 0.2305 ( 7320 PWs) bands (ev): -39.8262 -39.8262 -4.2896 -4.2858 -2.4540 -2.4540 -2.1815 -2.1537 -1.8276 -1.8258 -1.6530 -1.6530 -1.3054 -1.2839 1.5369 1.5409 5.5374 5.5380 5.7161 5.7165 7.8738 7.8755 10.4195 10.4256 10.5339 10.5343 12.7453 12.7597 k = 0.4879 0.2817 0.2436 ( 7314 PWs) bands (ev): -39.8262 -39.8262 -4.2892 -4.2836 -2.4534 -2.4532 -2.1886 -2.1470 -1.8271 -1.8245 -1.6533 -1.6532 -1.3093 -1.2772 1.5404 1.5465 5.5029 5.5043 5.6888 5.6899 7.9184 7.9211 10.4165 10.4256 10.5466 10.5474 12.7716 12.7929 k = 0.4839 0.2794 0.2568 ( 7314 PWs) bands (ev): -39.8262 -39.8262 -4.2884 -4.2809 -2.4525 -2.4522 -2.1957 -2.1404 -1.8262 -1.8229 -1.6536 -1.6534 -1.3126 -1.2701 1.5457 1.5538 5.4519 5.4543 5.6572 5.6594 7.9770 7.9807 10.4080 10.4194 10.5714 10.5722 12.8077 12.8354 k = 0.4798 0.2770 0.2700 ( 7308 PWs) bands (ev): -39.8262 -39.8262 -4.2870 -4.2777 -2.4514 -2.4508 -2.2028 -2.1341 -1.8249 -1.8211 -1.6541 -1.6537 -1.3152 -1.2625 1.5528 1.5630 5.3848 5.3883 5.6240 5.6275 8.0464 8.0511 10.3946 10.4075 10.6091 10.6093 12.8512 12.8851 k = 0.4758 0.2747 0.2831 ( 7311 PWs) bands (ev): -39.8262 -39.8262 -4.2851 -4.2740 -2.4501 -2.4491 -2.2098 -2.1279 -1.8231 -1.8190 -1.6547 -1.6540 -1.3172 -1.2544 1.5615 1.5738 5.3041 5.3084 5.5900 5.5946 8.1233 8.1291 10.3787 10.3928 10.6578 10.6582 12.8994 12.9390 k = 0.4718 0.2724 0.2963 ( 7323 PWs) bands (ev): -39.8262 -39.8262 -4.2828 -4.2699 -2.4486 -2.4471 -2.2167 -2.1220 -1.8209 -1.8168 -1.6554 -1.6544 -1.3184 -1.2460 1.5718 1.5864 5.2129 5.2178 5.5549 5.5605 8.2045 8.2114 10.3632 10.3783 10.7164 10.7174 12.9488 12.9936 k = 0.4677 0.2701 0.3095 ( 7321 PWs) bands (ev): -39.8262 -39.8262 -4.2801 -4.2654 -2.4470 -2.4447 -2.2236 -2.1162 -1.8184 -1.8144 -1.6561 -1.6547 -1.3189 -1.2372 1.5837 1.6006 5.1140 5.1192 5.5182 5.5247 8.2870 8.2950 10.3505 10.3665 10.7843 10.7859 12.9952 13.0447 k = 0.4637 0.2677 0.3226 ( 7323 PWs) bands (ev): -39.8262 -39.8262 -4.2770 -4.2606 -2.4452 -2.4420 -2.2303 -2.1107 -1.8154 -1.8118 -1.6570 -1.6550 -1.3187 -1.2281 1.5971 1.6164 5.0097 5.0150 5.4798 5.4870 8.3680 8.3770 10.3429 10.3600 10.8608 10.8629 13.0338 13.0872 k = 0.4597 0.2654 0.3358 ( 7323 PWs) bands (ev): -39.8262 -39.8262 -4.2735 -4.2554 -2.4433 -2.4389 -2.2369 -2.1055 -1.8121 -1.8092 -1.6580 -1.6553 -1.3177 -1.2187 1.6119 1.6336 4.9019 4.9071 5.4396 5.4474 8.4450 8.4547 10.3425 10.3610 10.9453 10.9477 13.0592 13.1156 k = 0.4556 0.2631 0.3490 ( 7326 PWs) bands (ev): -39.8262 -39.8262 -4.2696 -4.2499 -2.4413 -2.4355 -2.2434 -2.1005 -1.8084 -1.8065 -1.6590 -1.6555 -1.3159 -1.2090 1.6279 1.6522 4.7921 4.7970 5.3977 5.4061 8.5153 8.5256 10.3513 10.3716 11.0373 11.0400 13.0662 13.1249 k = 0.4516 0.2607 0.3622 ( 7330 PWs) bands (ev): -39.8262 -39.8262 -4.2654 -4.2442 -2.4393 -2.4318 -2.2496 -2.0957 -1.8045 -1.8037 -1.6601 -1.6556 -1.3134 -1.1990 1.6451 1.6721 4.6816 4.6859 5.3545 5.3633 8.5772 8.5876 10.3707 10.3933 11.1364 11.1392 13.0513 13.1114 k = 0.4476 0.2584 0.3753 ( 7324 PWs) bands (ev): -39.8262 -39.8262 -4.2610 -4.2383 -2.4372 -2.4278 -2.2557 -2.0912 -1.8010 -1.8003 -1.6613 -1.6556 -1.3101 -1.1888 1.6633 1.6931 4.5713 4.5748 5.3100 5.3193 8.6289 8.6393 10.4017 10.4273 11.2421 11.2449 13.0137 13.0752 k = 0.4435 0.2561 0.3885 ( 7323 PWs) bands (ev): -39.8262 -39.8262 -4.2564 -4.2322 -2.4351 -2.4234 -2.2616 -2.0869 -1.7982 -1.7959 -1.6625 -1.6555 -1.3060 -1.1784 1.6824 1.7150 4.4622 4.4648 5.2646 5.2742 8.6698 8.6797 10.4442 10.4737 11.3540 11.3566 12.9560 13.0192 k = 0.4395 0.2538 0.4017 ( 7317 PWs) bands (ev): -39.8262 -39.8262 -4.2515 -4.2261 -2.4330 -2.4188 -2.2673 -2.0828 -1.7956 -1.7913 -1.6636 -1.6553 -1.3013 -1.1678 1.7020 1.7377 4.3552 4.3566 5.2186 5.2285 8.6997 8.7087 10.4975 10.5317 11.4718 11.4739 12.8834 12.9489 k = 0.4355 0.2514 0.4148 ( 7315 PWs) bands (ev): -39.8262 -39.8262 -4.2466 -4.2198 -2.4310 -2.4139 -2.2728 -2.0790 -1.7930 -1.7866 -1.6648 -1.6550 -1.2958 -1.1571 1.7221 1.7610 4.2509 4.2510 5.1723 5.1825 8.7191 8.7270 10.5598 10.5997 11.5949 11.5962 12.8015 12.8702 k = 0.4315 0.2491 0.4280 ( 7315 PWs) bands (ev): -39.8262 -39.8262 -4.2415 -4.2136 -2.4289 -2.4088 -2.2780 -2.0753 -1.7905 -1.7819 -1.6660 -1.6546 -1.2896 -1.1464 1.7423 1.7845 4.1487 4.1502 5.1259 5.1362 8.7291 8.7357 10.6284 10.6749 11.7230 11.7232 12.7161 12.7888 k = 0.4274 0.2468 0.4412 ( 7316 PWs) bands (ev): -39.8262 -39.8262 -4.2364 -4.2074 -2.4270 -2.4034 -2.2830 -2.0718 -1.7881 -1.7772 -1.6672 -1.6540 -1.2828 -1.1357 1.7624 1.8080 4.0505 4.0538 5.0797 5.0902 8.7309 8.7361 10.6998 10.7537 11.8540 11.8557 12.6330 12.7100 k = 0.4234 0.2444 0.4543 ( 7320 PWs) bands (ev): -39.8262 -39.8262 -4.2313 -4.2013 -2.4251 -2.3979 -2.2877 -2.0686 -1.7859 -1.7725 -1.6683 -1.6533 -1.2755 -1.1250 1.7820 1.8311 3.9570 3.9623 5.0339 5.0445 8.7261 8.7297 10.7696 10.8317 11.9875 11.9926 12.5581 12.6388 k = 0.4194 0.2421 0.4675 ( 7319 PWs) bands (ev): -39.8262 -39.8262 -4.2262 -4.1953 -2.4233 -2.3923 -2.2922 -2.0655 -1.7839 -1.7680 -1.6694 -1.6524 -1.2677 -1.1146 1.8009 1.8535 3.8692 3.8766 4.9888 4.9995 8.7159 8.7180 10.8330 10.9033 12.1212 12.1329 12.4993 12.5806 k = 0.4153 0.2398 0.4807 ( 7316 PWs) bands (ev): -39.8261 -39.8261 -4.2212 -4.1895 -2.4217 -2.3867 -2.2963 -2.0627 -1.7820 -1.7636 -1.6705 -1.6514 -1.2596 -1.1043 1.8186 1.8748 3.7876 3.7972 4.9446 4.9552 8.7017 8.7021 10.8845 10.9623 12.2467 12.2756 12.4707 12.5414 k = 0.4113 0.2375 0.4938 ( 7318 PWs) bands (ev): -39.8261 -39.8261 -4.2164 -4.1840 -2.4201 -2.3810 -2.3001 -2.0600 -1.7803 -1.7593 -1.6715 -1.6504 -1.2512 -1.0945 1.8349 1.8946 3.7130 3.7249 4.9015 4.9121 8.6832 8.6844 10.9191 11.0021 12.3355 12.4155 12.5061 12.5301 k = 0.4073 0.2351 0.5070 ( 7316 PWs) bands (ev): -39.8261 -39.8261 -4.2117 -4.1788 -2.4187 -2.3756 -2.3034 -2.0576 -1.7787 -1.7553 -1.6726 -1.6492 -1.2428 -1.0851 1.8494 1.9124 3.6463 3.6604 4.8597 4.8702 8.6622 8.6649 10.9329 11.0179 12.3803 12.5064 12.5957 12.6166 k = 0.4032 0.2328 0.5202 ( 7318 PWs) bands (ev): -39.8261 -39.8261 -4.2073 -4.1739 -2.4175 -2.3703 -2.3063 -2.0554 -1.7773 -1.7514 -1.6735 -1.6480 -1.2344 -1.0764 1.8618 1.9278 3.5881 3.6043 4.8193 4.8297 8.6398 8.6441 10.9244 11.0077 12.4287 12.5501 12.7362 12.7547 k = 0.3992 0.2305 0.5334 ( 7315 PWs) bands (ev): -39.8261 -39.8261 -4.2031 -4.1694 -2.4164 -2.3656 -2.3085 -2.0534 -1.7761 -1.7478 -1.6745 -1.6467 -1.2263 -1.0684 1.8720 1.9407 3.5390 3.5571 4.7806 4.7907 8.6166 8.6225 10.8948 10.9735 12.4974 12.6095 12.8851 12.8997 k = 0.3952 0.2281 0.5465 ( 7310 PWs) bands (ev): -39.8261 -39.8261 -4.1992 -4.1653 -2.4154 -2.3614 -2.3099 -2.0517 -1.7751 -1.7445 -1.6755 -1.6455 -1.2187 -1.0614 1.8798 1.9507 3.4995 3.5191 4.7436 4.7535 8.5932 8.6006 10.8472 10.9197 12.5850 12.6871 13.0340 13.0452 k = 0.3911 0.2258 0.5597 ( 7317 PWs) bands (ev): -39.8261 -39.8261 -4.1956 -4.1616 -2.4146 -2.3582 -2.3103 -2.0503 -1.7741 -1.7413 -1.6765 -1.6442 -1.2117 -1.0555 1.8855 1.9579 3.4699 3.4906 4.7085 4.7182 8.5699 8.5788 10.7854 10.8513 12.6861 12.7779 13.1793 13.1870 k = 0.3871 0.2235 0.5729 ( 7321 PWs) bands (ev): -39.8261 -39.8261 -4.1924 -4.1585 -2.4139 -2.3560 -2.3096 -2.0492 -1.7733 -1.7385 -1.6775 -1.6431 -1.2056 -1.0509 1.8891 1.9625 3.4504 3.4716 4.6755 4.6849 8.5471 8.5575 10.7131 10.7727 12.7941 12.8757 13.3168 13.3202 k = 0.3831 0.2212 0.5860 ( 7314 PWs) bands (ev): -39.8261 -39.8261 -4.1896 -4.1558 -2.4134 -2.3550 -2.3077 -2.0485 -1.7726 -1.7359 -1.6786 -1.6419 -1.2007 -1.0478 1.8913 1.9649 3.4408 3.4619 4.6446 4.6537 8.5250 8.5369 10.6335 10.6874 12.9015 12.9732 13.4385 13.4407 k = 0.3790 0.2188 0.5992 ( 7312 PWs) bands (ev): -39.8261 -39.8261 -4.1872 -4.1537 -2.4130 -2.3549 -2.3050 -2.0481 -1.7721 -1.7335 -1.6797 -1.6409 -1.1971 -1.0464 1.8927 1.9657 3.4407 3.4612 4.6160 4.6247 8.5038 8.5172 10.5490 10.5979 13.0000 13.0625 13.5351 13.5435 k = 0.3750 0.2165 0.6124 ( 7310 PWs) bands (ev): -39.8261 -39.8261 -4.1854 -4.1522 -2.4128 -2.3556 -2.3015 -2.0481 -1.7716 -1.7313 -1.6808 -1.6401 -1.1950 -1.0469 1.8939 1.9657 3.4495 3.4689 4.5898 4.5981 8.4838 8.4987 10.4615 10.5062 13.0807 13.1353 13.6066 13.6189 k = 0.6250-0.0722 0.4082 ( 7310 PWs) bands (ev): -39.8261 -39.8261 -4.1854 -4.1522 -2.4128 -2.3556 -2.3015 -2.0481 -1.7716 -1.7313 -1.6808 -1.6401 -1.1950 -1.0469 1.8939 1.9657 3.4495 3.4689 4.5898 4.5981 8.4838 8.4987 10.4615 10.5062 13.0807 13.1353 13.6066 13.6189 k = 0.6181-0.0842 0.4082 ( 7314 PWs) bands (ev): -39.8261 -39.8261 -4.1826 -4.1504 -2.4125 -2.3577 -2.2947 -2.0486 -1.7708 -1.7280 -1.6828 -1.6387 -1.1936 -1.0502 1.8966 1.9657 3.4752 3.4923 4.5476 4.5552 8.4499 8.4673 10.3080 10.3468 13.2024 13.2455 13.7089 13.7236 k = 0.6111-0.0962 0.4082 ( 7310 PWs) bands (ev): -39.8261 -39.8261 -4.1802 -4.1489 -2.4121 -2.3603 -2.2873 -2.0497 -1.7700 -1.7251 -1.6844 -1.6374 -1.1932 -1.0551 1.8998 1.9656 3.5072 3.5218 4.5074 4.5143 8.4148 8.4348 10.1540 10.1884 13.3293 13.3617 13.8122 13.8295 k = 0.6042-0.1083 0.4082 ( 7308 PWs) bands (ev): -39.8261 -39.8261 -4.1779 -4.1477 -2.4118 -2.3630 -2.2794 -2.0513 -1.7692 -1.7228 -1.6855 -1.6362 -1.1937 -1.0613 1.9030 1.9653 3.5450 3.5571 4.4693 4.4754 8.3781 8.4007 10.0019 10.0330 13.4603 13.4829 13.9162 13.9366 k = 0.5972-0.1203 0.4082 ( 7302 PWs) bands (ev): -39.8261 -39.8261 -4.1757 -4.1469 -2.4115 -2.3660 -2.2711 -2.0533 -1.7683 -1.7213 -1.6858 -1.6351 -1.1950 -1.0687 1.9062 1.9646 3.5881 3.5976 4.4333 4.4386 8.3397 8.3648 9.8540 9.8828 13.5949 13.6078 14.0204 14.0444 k = 0.5903-0.1323 0.4082 ( 7308 PWs) bands (ev): -39.8261 -39.8261 -4.1738 -4.1464 -2.4111 -2.3690 -2.2625 -2.0560 -1.7675 -1.7209 -1.6850 -1.6341 -1.1967 -1.0770 1.9091 1.9634 3.6357 3.6427 4.3995 4.4039 8.2991 8.3267 9.7122 9.7394 13.7323 13.7358 14.1245 14.1527 k = 0.5833-0.1443 0.4082 ( 7300 PWs) bands (ev): -39.8261 -39.8261 -4.1719 -4.1461 -2.4107 -2.3721 -2.2536 -2.0591 -1.7666 -1.7215 -1.6833 -1.6333 -1.1987 -1.0860 1.9116 1.9617 3.6871 3.6918 4.3680 4.3716 8.2560 8.2859 9.5784 9.6046 13.8658 13.8717 14.2277 14.2609 k = 0.5764-0.1564 0.4082 ( 7294 PWs) bands (ev): -39.8261 -39.8261 -4.1702 -4.1460 -2.4103 -2.3751 -2.2444 -2.0628 -1.7657 -1.7230 -1.6807 -1.6326 -1.2008 -1.0956 1.9138 1.9595 3.7412 3.7439 4.3388 4.3415 8.2102 8.2420 9.4543 9.4798 13.9968 14.0124 14.3296 14.3686 k = 0.5694-0.1684 0.4082 ( 7272 PWs) bands (ev): -39.8261 -39.8261 -4.1686 -4.1462 -2.4099 -2.3781 -2.2350 -2.0671 -1.7648 -1.7251 -1.6774 -1.6321 -1.2028 -1.1055 1.9156 1.9570 3.7969 3.7981 4.3121 4.3139 8.1618 8.1948 9.3413 9.3661 14.1278 14.1536 14.4294 14.4751 k = 0.5625-0.1804 0.4082 ( 7276 PWs) bands (ev): -39.8261 -39.8261 -4.1670 -4.1466 -2.4093 -2.3810 -2.2254 -2.0719 -1.7638 -1.7276 -1.6738 -1.6318 -1.2046 -1.1157 1.9171 1.9542 3.8532 3.8532 4.2880 4.2886 8.1109 8.1445 9.2406 9.2646 14.2576 14.2943 14.5262 14.5796 k = 0.5556-0.1925 0.4082 ( 7280 PWs) bands (ev): -39.8261 -39.8261 -4.1656 -4.1471 -2.4088 -2.3838 -2.2157 -2.0773 -1.7628 -1.7304 -1.6700 -1.6318 -1.2060 -1.1258 1.9184 1.9511 3.9081 3.9087 4.2659 4.2664 8.0584 8.0916 9.1528 9.1757 14.3848 14.4333 14.6192 14.6811 k = 0.5486-0.2045 0.4082 ( 7290 PWs) bands (ev): -39.8261 -39.8261 -4.1641 -4.1478 -2.4081 -2.3864 -2.2059 -2.0833 -1.7617 -1.7332 -1.6660 -1.6319 -1.2068 -1.1358 1.9195 1.9480 3.9613 3.9620 4.2457 4.2476 8.0055 8.0374 9.0783 9.0995 14.5074 14.5686 14.7075 14.7787 k = 0.5417-0.2165 0.4082 ( 7298 PWs) bands (ev): -39.8261 -39.8261 -4.1627 -4.1485 -2.4074 -2.3889 -2.1961 -2.0897 -1.7605 -1.7361 -1.6620 -1.6324 -1.2071 -1.1455 1.9206 1.9448 4.0116 4.0116 4.2282 4.2316 7.9539 7.9834 9.0165 9.0356 14.6235 14.6978 14.7904 14.8709 k = 0.5347-0.2285 0.4082 ( 7288 PWs) bands (ev): -39.8261 -39.8261 -4.1614 -4.1494 -2.4066 -2.3913 -2.1862 -2.0967 -1.7592 -1.7389 -1.6582 -1.6332 -1.2066 -1.1548 1.9216 1.9417 4.0559 4.0574 4.2135 4.2187 7.9057 7.9318 8.9668 8.9833 14.7303 14.8150 14.8694 14.9562 k = 0.5278-0.2406 0.4082 ( 7288 PWs) bands (ev): -39.8261 -39.8261 -4.1601 -4.1504 -2.4057 -2.3935 -2.1763 -2.1042 -1.7578 -1.7416 -1.6545 -1.6343 -1.2053 -1.1636 1.9227 1.9386 4.0932 4.0970 4.2018 4.2092 7.8630 7.8848 8.9282 8.9418 14.8248 14.9049 14.9546 15.0325 k = 0.5208-0.2526 0.4082 ( 7288 PWs) bands (ev): -39.8261 -39.8261 -4.1588 -4.1515 -2.4046 -2.3955 -2.1665 -2.1121 -1.7563 -1.7441 -1.6509 -1.6357 -1.2032 -1.1717 1.9239 1.9358 4.1219 4.1284 4.1940 4.2036 7.8279 7.8449 8.8998 8.9101 14.9039 14.9635 15.0431 15.0971 k = 0.5139-0.2646 0.4082 ( 7292 PWs) bands (ev): -39.8261 -39.8261 -4.1575 -4.1526 -2.4035 -2.3974 -2.1569 -2.1204 -1.7547 -1.7466 -1.6476 -1.6374 -1.2001 -1.1790 1.9253 1.9332 4.1407 4.1486 4.1917 4.2019 7.8023 7.8139 8.8806 8.8876 14.9647 15.0024 15.1156 15.1467 k = 0.5069-0.2766 0.4082 ( 7284 PWs) bands (ev): -39.8261 -39.8261 -4.1562 -4.1538 -2.4022 -2.3992 -2.1474 -2.1291 -1.7529 -1.7488 -1.6446 -1.6395 -1.1962 -1.1856 1.9269 1.9308 4.1509 4.1560 4.1958 4.2021 7.7875 7.7934 8.8701 8.8736 15.0052 15.0232 15.1634 15.1769 k = 0.5000-0.2887 0.4082 ( 7296 PWs) bands (ev): -39.8261 -39.8261 -4.1550 -4.1550 -2.4007 -2.4007 -2.1381 -2.1381 -1.7509 -1.7509 -1.6419 -1.6419 -1.1914 -1.1914 1.9287 1.9287 4.1555 4.1555 4.2005 4.2005 7.7845 7.7845 8.8678 8.8678 15.0245 15.0245 15.1835 15.1835 Writing output data file LiCdAs.save init_run : 1.12s CPU 0.65s WALL ( 1 calls) electrons : 240.36s CPU 144.27s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.12s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 240.36s CPU 144.26s 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 : 0.18s CPU 0.11s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.46s WALL ( 337 calls) cegterg : 207.88s CPU 123.18s WALL ( 358 calls) Called by sum_band: Called by *egterg: h_psi : 169.32s CPU 94.54s WALL ( 6042 calls) s_psi : 3.45s CPU 1.98s WALL ( 6042 calls) g_psi : 0.38s CPU 0.23s WALL ( 5347 calls) cdiaghg : 39.26s CPU 26.92s WALL ( 5684 calls) cegterg:over : 7.00s CPU 4.42s WALL ( 5347 calls) cegterg:upda : 7.48s CPU 4.82s WALL ( 5347 calls) cegterg:last : 2.90s CPU 1.87s WALL ( 1092 calls) cdiaghg:chol : 2.42s CPU 1.62s WALL ( 5684 calls) cdiaghg:inve : 0.87s CPU 0.60s WALL ( 5684 calls) cdiaghg:para : 2.42s CPU 1.56s WALL ( 11368 calls) Called by h_psi: h_psi:vloc : 161.01s CPU 89.48s WALL ( 6042 calls) h_psi:vnl : 7.96s CPU 4.87s WALL ( 6042 calls) add_vuspsi : 4.31s CPU 2.53s WALL ( 6042 calls) General routines calbec : 3.61s CPU 2.32s WALL ( 6042 calls) fft : 0.06s CPU 0.04s WALL ( 19 calls) ffts : 0.02s CPU 0.01s WALL ( 4 calls) fftw : 151.13s CPU 83.77s WALL ( 416848 calls) interpolate : 0.02s CPU 0.02s WALL ( 4 calls) davcio : 0.41s CPU 1.42s WALL ( 674 calls) Parallel routines fft_scatter : 61.19s CPU 35.02s WALL ( 416871 calls) PWSCF : 4m15.18s CPU 2m50.08s WALL This run was terminated on: 6:14:40 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=