Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:12:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors 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: ./YSb.save/ file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 33 20 5 774 361 56 Max 34 21 6 778 376 61 Sum 1213 745 211 27941 13323 2109 bravais-lattice index = 14 lattice parameter (alat) = 8.2713 a.u. unit-cell volume = 400.1368 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 39.0000 Ry charge density cutoff = 258.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.271314 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sb 5.00 121.76000 Sb( 1.00) Y 11.00 88.90590 Y( 1.00) 12 Sym. Ops., with 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 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 = 6 180 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 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 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 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 339 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 2) = ( 0.0098039 -0.0056603 0.0080049), wk = 0.0029499 k( 3) = ( 0.0196078 -0.0113206 0.0160097), wk = 0.0029499 k( 4) = ( 0.0294118 -0.0169809 0.0240146), wk = 0.0029499 k( 5) = ( 0.0392157 -0.0226412 0.0320195), wk = 0.0029499 k( 6) = ( 0.0490196 -0.0283015 0.0400243), wk = 0.0029499 k( 7) = ( 0.0588235 -0.0339618 0.0480292), wk = 0.0029499 k( 8) = ( 0.0686275 -0.0396221 0.0560341), wk = 0.0029499 k( 9) = ( 0.0784314 -0.0452824 0.0640389), wk = 0.0029499 k( 10) = ( 0.0882353 -0.0509427 0.0720438), wk = 0.0029499 k( 11) = ( 0.0980392 -0.0566030 0.0800487), wk = 0.0029499 k( 12) = ( 0.1078431 -0.0622633 0.0880536), wk = 0.0029499 k( 13) = ( 0.1176471 -0.0679236 0.0960584), wk = 0.0029499 k( 14) = ( 0.1274510 -0.0735839 0.1040633), wk = 0.0029499 k( 15) = ( 0.1372549 -0.0792442 0.1120682), wk = 0.0029499 k( 16) = ( 0.1470588 -0.0849044 0.1200730), wk = 0.0029499 k( 17) = ( 0.1568627 -0.0905648 0.1280779), wk = 0.0029499 k( 18) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0029499 k( 19) = ( 0.1764706 -0.1018853 0.1440876), wk = 0.0029499 k( 20) = ( 0.1862745 -0.1075456 0.1520925), wk = 0.0029499 k( 21) = ( 0.1960784 -0.1132059 0.1600974), wk = 0.0029499 k( 22) = ( 0.2058823 -0.1188662 0.1681022), wk = 0.0029499 k( 23) = ( 0.2156863 -0.1245265 0.1761071), wk = 0.0029499 k( 24) = ( 0.2254902 -0.1301868 0.1841120), wk = 0.0029499 k( 25) = ( 0.2352941 -0.1358471 0.1921168), wk = 0.0029499 k( 26) = ( 0.2450980 -0.1415074 0.2001217), wk = 0.0029499 k( 27) = ( 0.2549020 -0.1471677 0.2081266), wk = 0.0029499 k( 28) = ( 0.2647059 -0.1528280 0.2161314), wk = 0.0029499 k( 29) = ( 0.2745098 -0.1584883 0.2241363), wk = 0.0029499 k( 30) = ( 0.2843137 -0.1641486 0.2321412), wk = 0.0029499 k( 31) = ( 0.2941177 -0.1698089 0.2401461), wk = 0.0029499 k( 32) = ( 0.3039216 -0.1754692 0.2481509), wk = 0.0029499 k( 33) = ( 0.3137255 -0.1811295 0.2561558), wk = 0.0029499 k( 34) = ( 0.3235294 -0.1867898 0.2641607), wk = 0.0029499 k( 35) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0029499 k( 36) = ( 0.3431373 -0.1981104 0.2801704), wk = 0.0029499 k( 37) = ( 0.3529412 -0.2037707 0.2881753), wk = 0.0029499 k( 38) = ( 0.3627451 -0.2094310 0.2961801), wk = 0.0029499 k( 39) = ( 0.3725490 -0.2150913 0.3041850), wk = 0.0029499 k( 40) = ( 0.3823529 -0.2207516 0.3121899), wk = 0.0029499 k( 41) = ( 0.3921569 -0.2264119 0.3201947), wk = 0.0029499 k( 42) = ( 0.4019608 -0.2320722 0.3281996), wk = 0.0029499 k( 43) = ( 0.4117647 -0.2377325 0.3362045), wk = 0.0029499 k( 44) = ( 0.4215686 -0.2433928 0.3442093), wk = 0.0029499 k( 45) = ( 0.4313726 -0.2490531 0.3522142), wk = 0.0029499 k( 46) = ( 0.4411765 -0.2547134 0.3602191), wk = 0.0029499 k( 47) = ( 0.4509804 -0.2603736 0.3682239), wk = 0.0029499 k( 48) = ( 0.4607843 -0.2660339 0.3762288), wk = 0.0029499 k( 49) = ( 0.4705882 -0.2716942 0.3842337), wk = 0.0029499 k( 50) = ( 0.4803922 -0.2773545 0.3922386), wk = 0.0029499 k( 51) = ( 0.4901961 -0.2830148 0.4002434), wk = 0.0029499 k( 52) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029499 k( 53) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029499 k( 54) = ( 0.5000000 -0.2775723 0.4160992), wk = 0.0029499 k( 55) = ( 0.5000000 -0.2664694 0.4239501), wk = 0.0029499 k( 56) = ( 0.5000000 -0.2553665 0.4318011), wk = 0.0029499 k( 57) = ( 0.5000000 -0.2442636 0.4396520), wk = 0.0029499 k( 58) = ( 0.5000000 -0.2331607 0.4475029), wk = 0.0029499 k( 59) = ( 0.5000000 -0.2220578 0.4553539), wk = 0.0029499 k( 60) = ( 0.5000000 -0.2109549 0.4632048), wk = 0.0029499 k( 61) = ( 0.5000000 -0.1998520 0.4710557), wk = 0.0029499 k( 62) = ( 0.5000000 -0.1887491 0.4789066), wk = 0.0029499 k( 63) = ( 0.5000000 -0.1776462 0.4867576), wk = 0.0029499 k( 64) = ( 0.5000000 -0.1665433 0.4946085), wk = 0.0029499 k( 65) = ( 0.5000000 -0.1554405 0.5024594), wk = 0.0029499 k( 66) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0029499 k( 67) = ( 0.5000000 -0.1332347 0.5181613), wk = 0.0029499 k( 68) = ( 0.5000000 -0.1221318 0.5260122), wk = 0.0029499 k( 69) = ( 0.5000000 -0.1110289 0.5338631), wk = 0.0029499 k( 70) = ( 0.5000000 -0.0999260 0.5417141), wk = 0.0029499 k( 71) = ( 0.5000000 -0.0888231 0.5495650), wk = 0.0029499 k( 72) = ( 0.5000000 -0.0777202 0.5574159), wk = 0.0029499 k( 73) = ( 0.5000000 -0.0666173 0.5652669), wk = 0.0029499 k( 74) = ( 0.5000000 -0.0555144 0.5731178), wk = 0.0029499 k( 75) = ( 0.5000000 -0.0444116 0.5809687), wk = 0.0029499 k( 76) = ( 0.5000000 -0.0333087 0.5888197), wk = 0.0029499 k( 77) = ( 0.5000000 -0.0222058 0.5966706), wk = 0.0029499 k( 78) = ( 0.5000000 -0.0111029 0.6045215), wk = 0.0029499 k( 79) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029499 k( 80) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029499 k( 81) = ( 0.4930556 0.0120281 0.6123724), wk = 0.0029499 k( 82) = ( 0.4861111 0.0240563 0.6123724), wk = 0.0029499 k( 83) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0029499 k( 84) = ( 0.4722222 0.0481125 0.6123724), wk = 0.0029499 k( 85) = ( 0.4652778 0.0601406 0.6123724), wk = 0.0029499 k( 86) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0029499 k( 87) = ( 0.4513889 0.0841969 0.6123724), wk = 0.0029499 k( 88) = ( 0.4444444 0.0962251 0.6123724), wk = 0.0029499 k( 89) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0029499 k( 90) = ( 0.4305556 0.1202813 0.6123724), wk = 0.0029499 k( 91) = ( 0.4236111 0.1323094 0.6123724), wk = 0.0029499 k( 92) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0029499 k( 93) = ( 0.4097222 0.1563657 0.6123724), wk = 0.0029499 k( 94) = ( 0.4027778 0.1683938 0.6123724), wk = 0.0029499 k( 95) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0029499 k( 96) = ( 0.3888889 0.1924501 0.6123724), wk = 0.0029499 k( 97) = ( 0.3819444 0.2044782 0.6123724), wk = 0.0029499 k( 98) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029499 k( 99) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029499 k( 100) = ( 0.3680556 0.2124970 0.6010322), wk = 0.0029499 k( 101) = ( 0.3611111 0.2084876 0.5896920), wk = 0.0029499 k( 102) = ( 0.3541667 0.2044782 0.5783517), wk = 0.0029499 k( 103) = ( 0.3472222 0.2004688 0.5670115), wk = 0.0029499 k( 104) = ( 0.3402778 0.1964595 0.5556713), wk = 0.0029499 k( 105) = ( 0.3333333 0.1924501 0.5443311), wk = 0.0029499 k( 106) = ( 0.3263889 0.1884407 0.5329908), wk = 0.0029499 k( 107) = ( 0.3194444 0.1844313 0.5216506), wk = 0.0029499 k( 108) = ( 0.3125000 0.1804220 0.5103104), wk = 0.0029499 k( 109) = ( 0.3055556 0.1764126 0.4989701), wk = 0.0029499 k( 110) = ( 0.2986111 0.1724032 0.4876299), wk = 0.0029499 k( 111) = ( 0.2916667 0.1683938 0.4762897), wk = 0.0029499 k( 112) = ( 0.2847222 0.1643845 0.4649494), wk = 0.0029499 k( 113) = ( 0.2777778 0.1603751 0.4536092), wk = 0.0029499 k( 114) = ( 0.2708333 0.1563657 0.4422690), wk = 0.0029499 k( 115) = ( 0.2638889 0.1523563 0.4309288), wk = 0.0029499 k( 116) = ( 0.2569444 0.1483469 0.4195885), wk = 0.0029499 k( 117) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0029499 k( 118) = ( 0.2430556 0.1403282 0.3969081), wk = 0.0029499 k( 119) = ( 0.2361111 0.1363188 0.3855678), wk = 0.0029499 k( 120) = ( 0.2291667 0.1323094 0.3742276), wk = 0.0029499 k( 121) = ( 0.2222222 0.1283001 0.3628874), wk = 0.0029499 k( 122) = ( 0.2152778 0.1242907 0.3515471), wk = 0.0029499 k( 123) = ( 0.2083333 0.1202813 0.3402069), wk = 0.0029499 k( 124) = ( 0.2013889 0.1162719 0.3288667), wk = 0.0029499 k( 125) = ( 0.1944444 0.1122625 0.3175265), wk = 0.0029499 k( 126) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0029499 k( 127) = ( 0.1805556 0.1042438 0.2948460), wk = 0.0029499 k( 128) = ( 0.1736111 0.1002344 0.2835058), wk = 0.0029499 k( 129) = ( 0.1666667 0.0962250 0.2721655), wk = 0.0029499 k( 130) = ( 0.1597222 0.0922157 0.2608253), wk = 0.0029499 k( 131) = ( 0.1527778 0.0882063 0.2494851), wk = 0.0029499 k( 132) = ( 0.1458333 0.0841969 0.2381448), wk = 0.0029499 k( 133) = ( 0.1388889 0.0801875 0.2268046), wk = 0.0029499 k( 134) = ( 0.1319444 0.0761782 0.2154644), wk = 0.0029499 k( 135) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0029499 k( 136) = ( 0.1180556 0.0681594 0.1927839), wk = 0.0029499 k( 137) = ( 0.1111111 0.0641500 0.1814437), wk = 0.0029499 k( 138) = ( 0.1041667 0.0601407 0.1701034), wk = 0.0029499 k( 139) = ( 0.0972222 0.0561313 0.1587632), wk = 0.0029499 k( 140) = ( 0.0902778 0.0521219 0.1474230), wk = 0.0029499 k( 141) = ( 0.0833333 0.0481125 0.1360828), wk = 0.0029499 k( 142) = ( 0.0763889 0.0441031 0.1247425), wk = 0.0029499 k( 143) = ( 0.0694444 0.0400938 0.1134023), wk = 0.0029499 k( 144) = ( 0.0625000 0.0360844 0.1020621), wk = 0.0029499 k( 145) = ( 0.0555556 0.0320750 0.0907218), wk = 0.0029499 k( 146) = ( 0.0486111 0.0280656 0.0793816), wk = 0.0029499 k( 147) = ( 0.0416667 0.0240563 0.0680414), wk = 0.0029499 k( 148) = ( 0.0347222 0.0200469 0.0567011), wk = 0.0029499 k( 149) = ( 0.0277778 0.0160375 0.0453609), wk = 0.0029499 k( 150) = ( 0.0208333 0.0120281 0.0340207), wk = 0.0029499 k( 151) = ( 0.0138889 0.0080188 0.0226805), wk = 0.0029499 k( 152) = ( 0.0069444 0.0040094 0.0113402), wk = 0.0029499 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 155) = ( 0.0113636 0.0065608 0.0046392), wk = 0.0029499 k( 156) = ( 0.0227273 0.0131216 0.0092784), wk = 0.0029499 k( 157) = ( 0.0340909 0.0196824 0.0139176), wk = 0.0029499 k( 158) = ( 0.0454546 0.0262432 0.0185567), wk = 0.0029499 k( 159) = ( 0.0568182 0.0328040 0.0231959), wk = 0.0029499 k( 160) = ( 0.0681818 0.0393648 0.0278351), wk = 0.0029499 k( 161) = ( 0.0795455 0.0459256 0.0324743), wk = 0.0029499 k( 162) = ( 0.0909091 0.0524864 0.0371135), wk = 0.0029499 k( 163) = ( 0.1022727 0.0590472 0.0417527), wk = 0.0029499 k( 164) = ( 0.1136364 0.0656080 0.0463918), wk = 0.0029499 k( 165) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0029499 k( 166) = ( 0.1363636 0.0787296 0.0556702), wk = 0.0029499 k( 167) = ( 0.1477273 0.0852904 0.0603094), wk = 0.0029499 k( 168) = ( 0.1590909 0.0918512 0.0649486), wk = 0.0029499 k( 169) = ( 0.1704546 0.0984120 0.0695878), wk = 0.0029499 k( 170) = ( 0.1818182 0.1049728 0.0742270), wk = 0.0029499 k( 171) = ( 0.1931818 0.1115336 0.0788661), wk = 0.0029499 k( 172) = ( 0.2045454 0.1180944 0.0835053), wk = 0.0029499 k( 173) = ( 0.2159091 0.1246552 0.0881445), wk = 0.0029499 k( 174) = ( 0.2272727 0.1312160 0.0927837), wk = 0.0029499 k( 175) = ( 0.2386364 0.1377768 0.0974229), wk = 0.0029499 k( 176) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0029499 k( 177) = ( 0.2613636 0.1508984 0.1067013), wk = 0.0029499 k( 178) = ( 0.2727273 0.1574592 0.1113404), wk = 0.0029499 k( 179) = ( 0.2840909 0.1640200 0.1159796), wk = 0.0029499 k( 180) = ( 0.2954545 0.1705808 0.1206188), wk = 0.0029499 k( 181) = ( 0.3068182 0.1771416 0.1252580), wk = 0.0029499 k( 182) = ( 0.3181818 0.1837024 0.1298972), wk = 0.0029499 k( 183) = ( 0.3295455 0.1902632 0.1345364), wk = 0.0029499 k( 184) = ( 0.3409091 0.1968240 0.1391756), wk = 0.0029499 k( 185) = ( 0.3522727 0.2033848 0.1438147), wk = 0.0029499 k( 186) = ( 0.3636364 0.2099456 0.1484539), wk = 0.0029499 k( 187) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0029499 k( 188) = ( 0.3863636 0.2230672 0.1577323), wk = 0.0029499 k( 189) = ( 0.3977273 0.2296279 0.1623715), wk = 0.0029499 k( 190) = ( 0.4090909 0.2361887 0.1670107), wk = 0.0029499 k( 191) = ( 0.4204545 0.2427495 0.1716499), wk = 0.0029499 k( 192) = ( 0.4318182 0.2493103 0.1762890), wk = 0.0029499 k( 193) = ( 0.4431818 0.2558711 0.1809282), wk = 0.0029499 k( 194) = ( 0.4545455 0.2624319 0.1855674), wk = 0.0029499 k( 195) = ( 0.4659091 0.2689927 0.1902066), wk = 0.0029499 k( 196) = ( 0.4772727 0.2755535 0.1948458), wk = 0.0029499 k( 197) = ( 0.4886364 0.2821143 0.1994850), wk = 0.0029499 k( 198) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029499 k( 199) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029499 k( 200) = ( 0.5039062 0.2773988 0.2105030), wk = 0.0029499 k( 201) = ( 0.5078125 0.2661224 0.2168819), wk = 0.0029499 k( 202) = ( 0.5117188 0.2548460 0.2232608), wk = 0.0029499 k( 203) = ( 0.5156250 0.2435696 0.2296397), wk = 0.0029499 k( 204) = ( 0.5195312 0.2322933 0.2360185), wk = 0.0029499 k( 205) = ( 0.5234375 0.2210169 0.2423974), wk = 0.0029499 k( 206) = ( 0.5273438 0.2097405 0.2487763), wk = 0.0029499 k( 207) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0029499 k( 208) = ( 0.5351562 0.1871878 0.2615341), wk = 0.0029499 k( 209) = ( 0.5390625 0.1759114 0.2679129), wk = 0.0029499 k( 210) = ( 0.5429688 0.1646350 0.2742918), wk = 0.0029499 k( 211) = ( 0.5468750 0.1533587 0.2806707), wk = 0.0029499 k( 212) = ( 0.5507812 0.1420823 0.2870496), wk = 0.0029499 k( 213) = ( 0.5546875 0.1308059 0.2934285), wk = 0.0029499 k( 214) = ( 0.5585938 0.1195295 0.2998073), wk = 0.0029499 k( 215) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0029499 k( 216) = ( 0.5664062 0.0969768 0.3125651), wk = 0.0029499 k( 217) = ( 0.5703125 0.0857004 0.3189440), wk = 0.0029499 k( 218) = ( 0.5742188 0.0744241 0.3253229), wk = 0.0029499 k( 219) = ( 0.5781250 0.0631477 0.3317017), wk = 0.0029499 k( 220) = ( 0.5820312 0.0518713 0.3380806), wk = 0.0029499 k( 221) = ( 0.5859375 0.0405949 0.3444595), wk = 0.0029499 k( 222) = ( 0.5898438 0.0293186 0.3508384), wk = 0.0029499 k( 223) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0029499 k( 224) = ( 0.5976562 0.0067658 0.3635961), wk = 0.0029499 k( 225) = ( 0.6015625 -0.0045105 0.3699750), wk = 0.0029499 k( 226) = ( 0.6054688 -0.0157869 0.3763539), wk = 0.0029499 k( 227) = ( 0.6093750 -0.0270633 0.3827328), wk = 0.0029499 k( 228) = ( 0.6132812 -0.0383397 0.3891117), wk = 0.0029499 k( 229) = ( 0.6171875 -0.0496160 0.3954905), wk = 0.0029499 k( 230) = ( 0.6210938 -0.0608924 0.4018694), wk = 0.0029499 k( 231) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029499 k( 232) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029499 k( 233) = ( 0.6180556 -0.0681594 0.4195885), wk = 0.0029499 k( 234) = ( 0.6111111 -0.0641500 0.4309288), wk = 0.0029499 k( 235) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0029499 k( 236) = ( 0.5972222 -0.0561313 0.4536092), wk = 0.0029499 k( 237) = ( 0.5902778 -0.0521219 0.4649494), wk = 0.0029499 k( 238) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0029499 k( 239) = ( 0.5763889 -0.0441031 0.4876299), wk = 0.0029499 k( 240) = ( 0.5694444 -0.0400938 0.4989701), wk = 0.0029499 k( 241) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0029499 k( 242) = ( 0.5555556 -0.0320750 0.5216506), wk = 0.0029499 k( 243) = ( 0.5486111 -0.0280656 0.5329908), wk = 0.0029499 k( 244) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0029499 k( 245) = ( 0.5347222 -0.0200469 0.5556713), wk = 0.0029499 k( 246) = ( 0.5277778 -0.0160375 0.5670115), wk = 0.0029499 k( 247) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0029499 k( 248) = ( 0.5138889 -0.0080188 0.5896920), wk = 0.0029499 k( 249) = ( 0.5069444 -0.0040094 0.6010322), wk = 0.0029499 k( 250) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029499 k( 251) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029499 k( 252) = ( 0.5000000 0.0080187 0.6010322), wk = 0.0029499 k( 253) = ( 0.5000000 0.0160375 0.5896920), wk = 0.0029499 k( 254) = ( 0.5000000 0.0240563 0.5783518), wk = 0.0029499 k( 255) = ( 0.5000000 0.0320750 0.5670115), wk = 0.0029499 k( 256) = ( 0.5000000 0.0400938 0.5556713), wk = 0.0029499 k( 257) = ( 0.5000000 0.0481125 0.5443310), wk = 0.0029499 k( 258) = ( 0.5000000 0.0561313 0.5329908), wk = 0.0029499 k( 259) = ( 0.5000000 0.0641500 0.5216506), wk = 0.0029499 k( 260) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0029499 k( 261) = ( 0.5000000 0.0801875 0.4989701), wk = 0.0029499 k( 262) = ( 0.5000000 0.0882063 0.4876299), wk = 0.0029499 k( 263) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0029499 k( 264) = ( 0.5000000 0.1042438 0.4649494), wk = 0.0029499 k( 265) = ( 0.5000000 0.1122625 0.4536092), wk = 0.0029499 k( 266) = ( 0.5000000 0.1202813 0.4422690), wk = 0.0029499 k( 267) = ( 0.5000000 0.1283001 0.4309288), wk = 0.0029499 k( 268) = ( 0.5000000 0.1363188 0.4195885), wk = 0.0029499 k( 269) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0029499 k( 270) = ( 0.5000000 0.1523563 0.3969081), wk = 0.0029499 k( 271) = ( 0.5000000 0.1603751 0.3855678), wk = 0.0029499 k( 272) = ( 0.5000000 0.1683938 0.3742276), wk = 0.0029499 k( 273) = ( 0.5000000 0.1764126 0.3628874), wk = 0.0029499 k( 274) = ( 0.5000000 0.1844313 0.3515471), wk = 0.0029499 k( 275) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0029499 k( 276) = ( 0.5000000 0.2004688 0.3288667), wk = 0.0029499 k( 277) = ( 0.5000000 0.2084876 0.3175264), wk = 0.0029499 k( 278) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0029499 k( 279) = ( 0.5000000 0.2245251 0.2948460), wk = 0.0029499 k( 280) = ( 0.5000000 0.2325439 0.2835058), wk = 0.0029499 k( 281) = ( 0.5000000 0.2405626 0.2721655), wk = 0.0029499 k( 282) = ( 0.5000000 0.2485814 0.2608253), wk = 0.0029499 k( 283) = ( 0.5000000 0.2566001 0.2494851), wk = 0.0029499 k( 284) = ( 0.5000000 0.2646189 0.2381448), wk = 0.0029499 k( 285) = ( 0.5000000 0.2726376 0.2268046), wk = 0.0029499 k( 286) = ( 0.5000000 0.2806564 0.2154644), wk = 0.0029499 k( 287) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029499 k( 288) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029499 k( 289) = ( 0.4960938 0.2864199 0.2168819), wk = 0.0029499 k( 290) = ( 0.4921875 0.2841646 0.2296397), wk = 0.0029499 k( 291) = ( 0.4882812 0.2819093 0.2423974), wk = 0.0029499 k( 292) = ( 0.4843750 0.2796540 0.2551552), wk = 0.0029499 k( 293) = ( 0.4804688 0.2773988 0.2679129), wk = 0.0029499 k( 294) = ( 0.4765625 0.2751435 0.2806707), wk = 0.0029499 k( 295) = ( 0.4726562 0.2728882 0.2934285), wk = 0.0029499 k( 296) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0029499 k( 297) = ( 0.4648438 0.2683777 0.3189440), wk = 0.0029499 k( 298) = ( 0.4609375 0.2661224 0.3317017), wk = 0.0029499 k( 299) = ( 0.4570312 0.2638671 0.3444595), wk = 0.0029499 k( 300) = ( 0.4531250 0.2616118 0.3572173), wk = 0.0029499 k( 301) = ( 0.4492188 0.2593566 0.3699750), wk = 0.0029499 k( 302) = ( 0.4453125 0.2571013 0.3827328), wk = 0.0029499 k( 303) = ( 0.4414062 0.2548460 0.3954905), wk = 0.0029499 k( 304) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0029499 k( 305) = ( 0.4335938 0.2503355 0.4210060), wk = 0.0029499 k( 306) = ( 0.4296875 0.2480802 0.4337638), wk = 0.0029499 k( 307) = ( 0.4257812 0.2458249 0.4465216), wk = 0.0029499 k( 308) = ( 0.4218750 0.2435696 0.4592793), wk = 0.0029499 k( 309) = ( 0.4179688 0.2413144 0.4720371), wk = 0.0029499 k( 310) = ( 0.4140625 0.2390591 0.4847948), wk = 0.0029499 k( 311) = ( 0.4101562 0.2368038 0.4975526), wk = 0.0029499 k( 312) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0029499 k( 313) = ( 0.4023438 0.2322933 0.5230681), wk = 0.0029499 k( 314) = ( 0.3984375 0.2300380 0.5358259), wk = 0.0029499 k( 315) = ( 0.3945312 0.2277827 0.5485836), wk = 0.0029499 k( 316) = ( 0.3906250 0.2255274 0.5613414), wk = 0.0029499 k( 317) = ( 0.3867188 0.2232722 0.5740992), wk = 0.0029499 k( 318) = ( 0.3828125 0.2210169 0.5868569), wk = 0.0029499 k( 319) = ( 0.3789062 0.2187616 0.5996147), wk = 0.0029499 k( 320) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029499 k( 321) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029499 k( 322) = ( 0.6180556 -0.0841969 0.4082483), wk = 0.0029499 k( 323) = ( 0.6111111 -0.0962250 0.4082483), wk = 0.0029499 k( 324) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0029499 k( 325) = ( 0.5972222 -0.1202813 0.4082483), wk = 0.0029499 k( 326) = ( 0.5902778 -0.1323094 0.4082483), wk = 0.0029499 k( 327) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0029499 k( 328) = ( 0.5763889 -0.1563657 0.4082483), wk = 0.0029499 k( 329) = ( 0.5694444 -0.1683938 0.4082483), wk = 0.0029499 k( 330) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0029499 k( 331) = ( 0.5555556 -0.1924501 0.4082483), wk = 0.0029499 k( 332) = ( 0.5486111 -0.2044782 0.4082483), wk = 0.0029499 k( 333) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0029499 k( 334) = ( 0.5347222 -0.2285345 0.4082483), wk = 0.0029499 k( 335) = ( 0.5277778 -0.2405626 0.4082483), wk = 0.0029499 k( 336) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0029499 k( 337) = ( 0.5138889 -0.2646189 0.4082483), wk = 0.0029499 k( 338) = ( 0.5069444 -0.2766470 0.4082483), wk = 0.0029499 k( 339) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029499 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 2) = ( 0.0098039 -0.0000000 0.0098039), wk = 0.0029499 k( 3) = ( 0.0196078 -0.0000000 0.0196078), wk = 0.0029499 k( 4) = ( 0.0294118 -0.0000000 0.0294118), wk = 0.0029499 k( 5) = ( 0.0392157 -0.0000000 0.0392157), wk = 0.0029499 k( 6) = ( 0.0490196 -0.0000000 0.0490196), wk = 0.0029499 k( 7) = ( 0.0588235 -0.0000000 0.0588235), wk = 0.0029499 k( 8) = ( 0.0686275 0.0000000 0.0686275), wk = 0.0029499 k( 9) = ( 0.0784314 -0.0000000 0.0784314), wk = 0.0029499 k( 10) = ( 0.0882353 0.0000000 0.0882353), wk = 0.0029499 k( 11) = ( 0.0980392 -0.0000000 0.0980392), wk = 0.0029499 k( 12) = ( 0.1078431 -0.0000000 0.1078431), wk = 0.0029499 k( 13) = ( 0.1176471 -0.0000000 0.1176471), wk = 0.0029499 k( 14) = ( 0.1274510 0.0000000 0.1274510), wk = 0.0029499 k( 15) = ( 0.1372549 0.0000000 0.1372549), wk = 0.0029499 k( 16) = ( 0.1470588 0.0000000 0.1470588), wk = 0.0029499 k( 17) = ( 0.1568627 -0.0000000 0.1568627), wk = 0.0029499 k( 18) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0029499 k( 19) = ( 0.1764706 0.0000000 0.1764706), wk = 0.0029499 k( 20) = ( 0.1862745 -0.0000000 0.1862745), wk = 0.0029499 k( 21) = ( 0.1960784 -0.0000000 0.1960784), wk = 0.0029499 k( 22) = ( 0.2058823 -0.0000000 0.2058823), wk = 0.0029499 k( 23) = ( 0.2156863 -0.0000000 0.2156863), wk = 0.0029499 k( 24) = ( 0.2254902 -0.0000000 0.2254902), wk = 0.0029499 k( 25) = ( 0.2352941 -0.0000000 0.2352941), wk = 0.0029499 k( 26) = ( 0.2450980 -0.0000000 0.2450980), wk = 0.0029499 k( 27) = ( 0.2549020 0.0000000 0.2549020), wk = 0.0029499 k( 28) = ( 0.2647059 0.0000000 0.2647059), wk = 0.0029499 k( 29) = ( 0.2745098 0.0000000 0.2745098), wk = 0.0029499 k( 30) = ( 0.2843137 0.0000000 0.2843137), wk = 0.0029499 k( 31) = ( 0.2941177 0.0000000 0.2941177), wk = 0.0029499 k( 32) = ( 0.3039216 0.0000000 0.3039216), wk = 0.0029499 k( 33) = ( 0.3137255 0.0000000 0.3137255), wk = 0.0029499 k( 34) = ( 0.3235294 -0.0000000 0.3235294), wk = 0.0029499 k( 35) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0029499 k( 36) = ( 0.3431373 -0.0000000 0.3431373), wk = 0.0029499 k( 37) = ( 0.3529412 0.0000000 0.3529412), wk = 0.0029499 k( 38) = ( 0.3627451 -0.0000000 0.3627451), wk = 0.0029499 k( 39) = ( 0.3725490 -0.0000000 0.3725490), wk = 0.0029499 k( 40) = ( 0.3823529 -0.0000000 0.3823529), wk = 0.0029499 k( 41) = ( 0.3921569 -0.0000000 0.3921569), wk = 0.0029499 k( 42) = ( 0.4019608 -0.0000000 0.4019608), wk = 0.0029499 k( 43) = ( 0.4117647 -0.0000000 0.4117647), wk = 0.0029499 k( 44) = ( 0.4215686 -0.0000000 0.4215686), wk = 0.0029499 k( 45) = ( 0.4313726 -0.0000000 0.4313726), wk = 0.0029499 k( 46) = ( 0.4411765 -0.0000000 0.4411765), wk = 0.0029499 k( 47) = ( 0.4509804 -0.0000000 0.4509804), wk = 0.0029499 k( 48) = ( 0.4607843 -0.0000000 0.4607843), wk = 0.0029499 k( 49) = ( 0.4705882 -0.0000000 0.4705882), wk = 0.0029499 k( 50) = ( 0.4803922 -0.0000000 0.4803922), wk = 0.0029499 k( 51) = ( 0.4901961 -0.0000000 0.4901961), wk = 0.0029499 k( 52) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029499 k( 53) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029499 k( 54) = ( 0.5000000 0.0096154 0.5096154), wk = 0.0029499 k( 55) = ( 0.5000000 0.0192308 0.5192308), wk = 0.0029499 k( 56) = ( 0.5000000 0.0288461 0.5288462), wk = 0.0029499 k( 57) = ( 0.5000000 0.0384615 0.5384615), wk = 0.0029499 k( 58) = ( 0.5000000 0.0480769 0.5480769), wk = 0.0029499 k( 59) = ( 0.5000000 0.0576923 0.5576923), wk = 0.0029499 k( 60) = ( 0.5000000 0.0673077 0.5673077), wk = 0.0029499 k( 61) = ( 0.5000000 0.0769231 0.5769231), wk = 0.0029499 k( 62) = ( 0.5000000 0.0865385 0.5865385), wk = 0.0029499 k( 63) = ( 0.5000000 0.0961538 0.5961538), wk = 0.0029499 k( 64) = ( 0.5000000 0.1057692 0.6057692), wk = 0.0029499 k( 65) = ( 0.5000000 0.1153846 0.6153846), wk = 0.0029499 k( 66) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0029499 k( 67) = ( 0.5000000 0.1346154 0.6346154), wk = 0.0029499 k( 68) = ( 0.5000000 0.1442308 0.6442308), wk = 0.0029499 k( 69) = ( 0.5000000 0.1538461 0.6538462), wk = 0.0029499 k( 70) = ( 0.5000000 0.1634615 0.6634615), wk = 0.0029499 k( 71) = ( 0.5000000 0.1730769 0.6730769), wk = 0.0029499 k( 72) = ( 0.5000000 0.1826923 0.6826923), wk = 0.0029499 k( 73) = ( 0.5000000 0.1923077 0.6923077), wk = 0.0029499 k( 74) = ( 0.5000000 0.2019231 0.7019231), wk = 0.0029499 k( 75) = ( 0.5000000 0.2115385 0.7115385), wk = 0.0029499 k( 76) = ( 0.5000000 0.2211539 0.7211538), wk = 0.0029499 k( 77) = ( 0.5000000 0.2307692 0.7307692), wk = 0.0029499 k( 78) = ( 0.5000000 0.2403846 0.7403846), wk = 0.0029499 k( 79) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029499 k( 80) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029499 k( 81) = ( 0.4930556 0.2569444 0.7500000), wk = 0.0029499 k( 82) = ( 0.4861111 0.2638889 0.7500000), wk = 0.0029499 k( 83) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0029499 k( 84) = ( 0.4722222 0.2777778 0.7500000), wk = 0.0029499 k( 85) = ( 0.4652778 0.2847222 0.7500000), wk = 0.0029499 k( 86) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0029499 k( 87) = ( 0.4513889 0.2986111 0.7500000), wk = 0.0029499 k( 88) = ( 0.4444444 0.3055556 0.7500000), wk = 0.0029499 k( 89) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0029499 k( 90) = ( 0.4305556 0.3194444 0.7500000), wk = 0.0029499 k( 91) = ( 0.4236111 0.3263889 0.7500000), wk = 0.0029499 k( 92) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0029499 k( 93) = ( 0.4097222 0.3402778 0.7500000), wk = 0.0029499 k( 94) = ( 0.4027778 0.3472222 0.7500000), wk = 0.0029499 k( 95) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0029499 k( 96) = ( 0.3888889 0.3611111 0.7500000), wk = 0.0029499 k( 97) = ( 0.3819444 0.3680556 0.7500000), wk = 0.0029499 k( 98) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029499 k( 99) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029499 k( 100) = ( 0.3680556 0.3680556 0.7361111), wk = 0.0029499 k( 101) = ( 0.3611111 0.3611111 0.7222222), wk = 0.0029499 k( 102) = ( 0.3541667 0.3541667 0.7083333), wk = 0.0029499 k( 103) = ( 0.3472222 0.3472222 0.6944444), wk = 0.0029499 k( 104) = ( 0.3402778 0.3402778 0.6805556), wk = 0.0029499 k( 105) = ( 0.3333333 0.3333333 0.6666667), wk = 0.0029499 k( 106) = ( 0.3263889 0.3263889 0.6527778), wk = 0.0029499 k( 107) = ( 0.3194444 0.3194444 0.6388889), wk = 0.0029499 k( 108) = ( 0.3125000 0.3125000 0.6250000), wk = 0.0029499 k( 109) = ( 0.3055556 0.3055556 0.6111111), wk = 0.0029499 k( 110) = ( 0.2986111 0.2986111 0.5972222), wk = 0.0029499 k( 111) = ( 0.2916667 0.2916667 0.5833333), wk = 0.0029499 k( 112) = ( 0.2847222 0.2847222 0.5694444), wk = 0.0029499 k( 113) = ( 0.2777778 0.2777778 0.5555556), wk = 0.0029499 k( 114) = ( 0.2708333 0.2708333 0.5416667), wk = 0.0029499 k( 115) = ( 0.2638889 0.2638889 0.5277778), wk = 0.0029499 k( 116) = ( 0.2569444 0.2569444 0.5138889), wk = 0.0029499 k( 117) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0029499 k( 118) = ( 0.2430556 0.2430556 0.4861111), wk = 0.0029499 k( 119) = ( 0.2361111 0.2361111 0.4722222), wk = 0.0029499 k( 120) = ( 0.2291667 0.2291667 0.4583333), wk = 0.0029499 k( 121) = ( 0.2222222 0.2222222 0.4444444), wk = 0.0029499 k( 122) = ( 0.2152778 0.2152778 0.4305556), wk = 0.0029499 k( 123) = ( 0.2083333 0.2083333 0.4166667), wk = 0.0029499 k( 124) = ( 0.2013889 0.2013889 0.4027778), wk = 0.0029499 k( 125) = ( 0.1944444 0.1944444 0.3888889), wk = 0.0029499 k( 126) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0029499 k( 127) = ( 0.1805556 0.1805556 0.3611111), wk = 0.0029499 k( 128) = ( 0.1736111 0.1736111 0.3472222), wk = 0.0029499 k( 129) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0029499 k( 130) = ( 0.1597222 0.1597222 0.3194444), wk = 0.0029499 k( 131) = ( 0.1527778 0.1527778 0.3055556), wk = 0.0029499 k( 132) = ( 0.1458333 0.1458333 0.2916667), wk = 0.0029499 k( 133) = ( 0.1388889 0.1388889 0.2777778), wk = 0.0029499 k( 134) = ( 0.1319444 0.1319444 0.2638889), wk = 0.0029499 k( 135) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0029499 k( 136) = ( 0.1180556 0.1180556 0.2361111), wk = 0.0029499 k( 137) = ( 0.1111111 0.1111111 0.2222222), wk = 0.0029499 k( 138) = ( 0.1041667 0.1041667 0.2083333), wk = 0.0029499 k( 139) = ( 0.0972222 0.0972222 0.1944444), wk = 0.0029499 k( 140) = ( 0.0902778 0.0902778 0.1805556), wk = 0.0029499 k( 141) = ( 0.0833333 0.0833333 0.1666667), wk = 0.0029499 k( 142) = ( 0.0763889 0.0763889 0.1527778), wk = 0.0029499 k( 143) = ( 0.0694444 0.0694444 0.1388889), wk = 0.0029499 k( 144) = ( 0.0625000 0.0625000 0.1250000), wk = 0.0029499 k( 145) = ( 0.0555556 0.0555556 0.1111111), wk = 0.0029499 k( 146) = ( 0.0486111 0.0486111 0.0972222), wk = 0.0029499 k( 147) = ( 0.0416667 0.0416667 0.0833333), wk = 0.0029499 k( 148) = ( 0.0347222 0.0347222 0.0694444), wk = 0.0029499 k( 149) = ( 0.0277778 0.0277778 0.0555556), wk = 0.0029499 k( 150) = ( 0.0208333 0.0208333 0.0416667), wk = 0.0029499 k( 151) = ( 0.0138889 0.0138889 0.0277778), wk = 0.0029499 k( 152) = ( 0.0069444 0.0069444 0.0138889), wk = 0.0029499 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 155) = ( 0.0113636 0.0113636 0.0113636), wk = 0.0029499 k( 156) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0029499 k( 157) = ( 0.0340909 0.0340909 0.0340909), wk = 0.0029499 k( 158) = ( 0.0454546 0.0454546 0.0454546), wk = 0.0029499 k( 159) = ( 0.0568182 0.0568182 0.0568182), wk = 0.0029499 k( 160) = ( 0.0681818 0.0681818 0.0681818), wk = 0.0029499 k( 161) = ( 0.0795455 0.0795455 0.0795455), wk = 0.0029499 k( 162) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0029499 k( 163) = ( 0.1022727 0.1022727 0.1022727), wk = 0.0029499 k( 164) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0029499 k( 165) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0029499 k( 166) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0029499 k( 167) = ( 0.1477273 0.1477273 0.1477273), wk = 0.0029499 k( 168) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0029499 k( 169) = ( 0.1704546 0.1704546 0.1704546), wk = 0.0029499 k( 170) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0029499 k( 171) = ( 0.1931818 0.1931818 0.1931818), wk = 0.0029499 k( 172) = ( 0.2045454 0.2045455 0.2045454), wk = 0.0029499 k( 173) = ( 0.2159091 0.2159091 0.2159091), wk = 0.0029499 k( 174) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0029499 k( 175) = ( 0.2386364 0.2386364 0.2386364), wk = 0.0029499 k( 176) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029499 k( 177) = ( 0.2613636 0.2613636 0.2613636), wk = 0.0029499 k( 178) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0029499 k( 179) = ( 0.2840909 0.2840909 0.2840909), wk = 0.0029499 k( 180) = ( 0.2954545 0.2954546 0.2954545), wk = 0.0029499 k( 181) = ( 0.3068182 0.3068182 0.3068182), wk = 0.0029499 k( 182) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0029499 k( 183) = ( 0.3295455 0.3295455 0.3295455), wk = 0.0029499 k( 184) = ( 0.3409091 0.3409091 0.3409091), wk = 0.0029499 k( 185) = ( 0.3522727 0.3522727 0.3522727), wk = 0.0029499 k( 186) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0029499 k( 187) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0029499 k( 188) = ( 0.3863636 0.3863636 0.3863636), wk = 0.0029499 k( 189) = ( 0.3977273 0.3977273 0.3977273), wk = 0.0029499 k( 190) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0029499 k( 191) = ( 0.4204545 0.4204545 0.4204546), wk = 0.0029499 k( 192) = ( 0.4318182 0.4318182 0.4318182), wk = 0.0029499 k( 193) = ( 0.4431818 0.4431818 0.4431818), wk = 0.0029499 k( 194) = ( 0.4545455 0.4545455 0.4545455), wk = 0.0029499 k( 195) = ( 0.4659091 0.4659091 0.4659091), wk = 0.0029499 k( 196) = ( 0.4772727 0.4772727 0.4772727), wk = 0.0029499 k( 197) = ( 0.4886364 0.4886364 0.4886364), wk = 0.0029499 k( 198) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029499 k( 199) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029499 k( 200) = ( 0.5039062 0.4921875 0.5039062), wk = 0.0029499 k( 201) = ( 0.5078125 0.4843750 0.5078125), wk = 0.0029499 k( 202) = ( 0.5117188 0.4765625 0.5117188), wk = 0.0029499 k( 203) = ( 0.5156250 0.4687500 0.5156250), wk = 0.0029499 k( 204) = ( 0.5195312 0.4609375 0.5195312), wk = 0.0029499 k( 205) = ( 0.5234375 0.4531250 0.5234375), wk = 0.0029499 k( 206) = ( 0.5273438 0.4453125 0.5273438), wk = 0.0029499 k( 207) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0029499 k( 208) = ( 0.5351562 0.4296875 0.5351562), wk = 0.0029499 k( 209) = ( 0.5390625 0.4218750 0.5390625), wk = 0.0029499 k( 210) = ( 0.5429688 0.4140625 0.5429688), wk = 0.0029499 k( 211) = ( 0.5468750 0.4062500 0.5468750), wk = 0.0029499 k( 212) = ( 0.5507812 0.3984375 0.5507812), wk = 0.0029499 k( 213) = ( 0.5546875 0.3906250 0.5546875), wk = 0.0029499 k( 214) = ( 0.5585938 0.3828125 0.5585938), wk = 0.0029499 k( 215) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0029499 k( 216) = ( 0.5664062 0.3671875 0.5664062), wk = 0.0029499 k( 217) = ( 0.5703125 0.3593750 0.5703125), wk = 0.0029499 k( 218) = ( 0.5742188 0.3515625 0.5742188), wk = 0.0029499 k( 219) = ( 0.5781250 0.3437500 0.5781250), wk = 0.0029499 k( 220) = ( 0.5820312 0.3359375 0.5820312), wk = 0.0029499 k( 221) = ( 0.5859375 0.3281250 0.5859375), wk = 0.0029499 k( 222) = ( 0.5898438 0.3203125 0.5898438), wk = 0.0029499 k( 223) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0029499 k( 224) = ( 0.5976562 0.3046875 0.5976562), wk = 0.0029499 k( 225) = ( 0.6015625 0.2968750 0.6015625), wk = 0.0029499 k( 226) = ( 0.6054688 0.2890625 0.6054688), wk = 0.0029499 k( 227) = ( 0.6093750 0.2812500 0.6093750), wk = 0.0029499 k( 228) = ( 0.6132812 0.2734375 0.6132812), wk = 0.0029499 k( 229) = ( 0.6171875 0.2656250 0.6171875), wk = 0.0029499 k( 230) = ( 0.6210938 0.2578125 0.6210938), wk = 0.0029499 k( 231) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029499 k( 232) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029499 k( 233) = ( 0.6180556 0.2500000 0.6319444), wk = 0.0029499 k( 234) = ( 0.6111111 0.2500000 0.6388889), wk = 0.0029499 k( 235) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0029499 k( 236) = ( 0.5972222 0.2500000 0.6527778), wk = 0.0029499 k( 237) = ( 0.5902778 0.2500000 0.6597222), wk = 0.0029499 k( 238) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0029499 k( 239) = ( 0.5763889 0.2500000 0.6736111), wk = 0.0029499 k( 240) = ( 0.5694444 0.2500000 0.6805556), wk = 0.0029499 k( 241) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0029499 k( 242) = ( 0.5555556 0.2500000 0.6944444), wk = 0.0029499 k( 243) = ( 0.5486111 0.2500000 0.7013889), wk = 0.0029499 k( 244) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0029499 k( 245) = ( 0.5347222 0.2500000 0.7152778), wk = 0.0029499 k( 246) = ( 0.5277778 0.2500000 0.7222222), wk = 0.0029499 k( 247) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0029499 k( 248) = ( 0.5138889 0.2500000 0.7361111), wk = 0.0029499 k( 249) = ( 0.5069444 0.2500000 0.7430556), wk = 0.0029499 k( 250) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029499 k( 251) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029499 k( 252) = ( 0.5000000 0.2569444 0.7430556), wk = 0.0029499 k( 253) = ( 0.5000000 0.2638889 0.7361111), wk = 0.0029499 k( 254) = ( 0.5000000 0.2708333 0.7291667), wk = 0.0029499 k( 255) = ( 0.5000000 0.2777778 0.7222222), wk = 0.0029499 k( 256) = ( 0.5000000 0.2847222 0.7152778), wk = 0.0029499 k( 257) = ( 0.5000000 0.2916667 0.7083333), wk = 0.0029499 k( 258) = ( 0.5000000 0.2986111 0.7013889), wk = 0.0029499 k( 259) = ( 0.5000000 0.3055556 0.6944444), wk = 0.0029499 k( 260) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0029499 k( 261) = ( 0.5000000 0.3194444 0.6805556), wk = 0.0029499 k( 262) = ( 0.5000000 0.3263889 0.6736111), wk = 0.0029499 k( 263) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0029499 k( 264) = ( 0.5000000 0.3402778 0.6597222), wk = 0.0029499 k( 265) = ( 0.5000000 0.3472222 0.6527778), wk = 0.0029499 k( 266) = ( 0.5000000 0.3541667 0.6458333), wk = 0.0029499 k( 267) = ( 0.5000000 0.3611111 0.6388889), wk = 0.0029499 k( 268) = ( 0.5000000 0.3680556 0.6319444), wk = 0.0029499 k( 269) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0029499 k( 270) = ( 0.5000000 0.3819444 0.6180556), wk = 0.0029499 k( 271) = ( 0.5000000 0.3888889 0.6111111), wk = 0.0029499 k( 272) = ( 0.5000000 0.3958333 0.6041667), wk = 0.0029499 k( 273) = ( 0.5000000 0.4027778 0.5972222), wk = 0.0029499 k( 274) = ( 0.5000000 0.4097222 0.5902778), wk = 0.0029499 k( 275) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0029499 k( 276) = ( 0.5000000 0.4236111 0.5763889), wk = 0.0029499 k( 277) = ( 0.5000000 0.4305556 0.5694444), wk = 0.0029499 k( 278) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0029499 k( 279) = ( 0.5000000 0.4444444 0.5555556), wk = 0.0029499 k( 280) = ( 0.5000000 0.4513889 0.5486111), wk = 0.0029499 k( 281) = ( 0.5000000 0.4583333 0.5416667), wk = 0.0029499 k( 282) = ( 0.5000000 0.4652778 0.5347222), wk = 0.0029499 k( 283) = ( 0.5000000 0.4722222 0.5277778), wk = 0.0029499 k( 284) = ( 0.5000000 0.4791667 0.5208333), wk = 0.0029499 k( 285) = ( 0.5000000 0.4861111 0.5138889), wk = 0.0029499 k( 286) = ( 0.5000000 0.4930556 0.5069444), wk = 0.0029499 k( 287) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029499 k( 288) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029499 k( 289) = ( 0.4960938 0.4960938 0.5078125), wk = 0.0029499 k( 290) = ( 0.4921875 0.4921875 0.5156250), wk = 0.0029499 k( 291) = ( 0.4882812 0.4882812 0.5234375), wk = 0.0029499 k( 292) = ( 0.4843750 0.4843750 0.5312500), wk = 0.0029499 k( 293) = ( 0.4804688 0.4804688 0.5390625), wk = 0.0029499 k( 294) = ( 0.4765625 0.4765625 0.5468750), wk = 0.0029499 k( 295) = ( 0.4726562 0.4726562 0.5546875), wk = 0.0029499 k( 296) = ( 0.4687500 0.4687500 0.5625000), wk = 0.0029499 k( 297) = ( 0.4648438 0.4648438 0.5703125), wk = 0.0029499 k( 298) = ( 0.4609375 0.4609375 0.5781250), wk = 0.0029499 k( 299) = ( 0.4570312 0.4570313 0.5859375), wk = 0.0029499 k( 300) = ( 0.4531250 0.4531250 0.5937500), wk = 0.0029499 k( 301) = ( 0.4492188 0.4492188 0.6015625), wk = 0.0029499 k( 302) = ( 0.4453125 0.4453125 0.6093750), wk = 0.0029499 k( 303) = ( 0.4414062 0.4414063 0.6171875), wk = 0.0029499 k( 304) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0029499 k( 305) = ( 0.4335938 0.4335938 0.6328125), wk = 0.0029499 k( 306) = ( 0.4296875 0.4296875 0.6406250), wk = 0.0029499 k( 307) = ( 0.4257812 0.4257812 0.6484375), wk = 0.0029499 k( 308) = ( 0.4218750 0.4218750 0.6562500), wk = 0.0029499 k( 309) = ( 0.4179688 0.4179688 0.6640625), wk = 0.0029499 k( 310) = ( 0.4140625 0.4140625 0.6718750), wk = 0.0029499 k( 311) = ( 0.4101562 0.4101563 0.6796875), wk = 0.0029499 k( 312) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0029499 k( 313) = ( 0.4023438 0.4023438 0.6953125), wk = 0.0029499 k( 314) = ( 0.3984375 0.3984375 0.7031250), wk = 0.0029499 k( 315) = ( 0.3945312 0.3945313 0.7109375), wk = 0.0029499 k( 316) = ( 0.3906250 0.3906250 0.7187500), wk = 0.0029499 k( 317) = ( 0.3867188 0.3867188 0.7265625), wk = 0.0029499 k( 318) = ( 0.3828125 0.3828125 0.7343750), wk = 0.0029499 k( 319) = ( 0.3789062 0.3789063 0.7421875), wk = 0.0029499 k( 320) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029499 k( 321) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029499 k( 322) = ( 0.6180556 0.2361111 0.6180556), wk = 0.0029499 k( 323) = ( 0.6111111 0.2222222 0.6111111), wk = 0.0029499 k( 324) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0029499 k( 325) = ( 0.5972222 0.1944444 0.5972222), wk = 0.0029499 k( 326) = ( 0.5902778 0.1805556 0.5902778), wk = 0.0029499 k( 327) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0029499 k( 328) = ( 0.5763889 0.1527778 0.5763889), wk = 0.0029499 k( 329) = ( 0.5694444 0.1388889 0.5694444), wk = 0.0029499 k( 330) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0029499 k( 331) = ( 0.5555556 0.1111111 0.5555556), wk = 0.0029499 k( 332) = ( 0.5486111 0.0972222 0.5486111), wk = 0.0029499 k( 333) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0029499 k( 334) = ( 0.5347222 0.0694444 0.5347222), wk = 0.0029499 k( 335) = ( 0.5277778 0.0555556 0.5277778), wk = 0.0029499 k( 336) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0029499 k( 337) = ( 0.5138889 0.0277778 0.5138889), wk = 0.0029499 k( 338) = ( 0.5069444 0.0138889 0.5069444), wk = 0.0029499 k( 339) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029499 Dense grid: 27941 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 13323 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 104, 24) NL pseudopotentials 0.05 Mb ( 52, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 777) G-vector shells 0.00 Mb ( 250) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 104, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.05 Mb ( 68, 2, 24) The potential is recalculated from file : ./YSb.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.2 secs Computing kpt #: 2 total cpu time spent up to now is 2.3 secs Computing kpt #: 3 total cpu time spent up to now is 2.4 secs Computing kpt #: 4 total cpu time spent up to now is 2.5 secs Computing kpt #: 5 total cpu time spent up to now is 2.6 secs Computing kpt #: 6 total cpu time spent up to now is 2.7 secs Computing kpt #: 7 total cpu time spent up to now is 2.8 secs Computing kpt #: 8 total cpu time spent up to now is 2.9 secs Computing kpt #: 9 total cpu time spent up to now is 3.0 secs Computing kpt #: 10 total cpu time spent up to now is 3.1 secs Computing kpt #: 11 total cpu time spent up to now is 3.2 secs Computing kpt #: 12 total cpu time spent up to now is 3.3 secs Computing kpt #: 13 total cpu time spent up to now is 3.4 secs Computing kpt #: 14 total cpu time spent up to now is 3.5 secs Computing kpt #: 15 total cpu time spent up to now is 3.6 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total cpu time spent up to now is 23.8 secs Computing kpt #: 203 total cpu time spent up to now is 23.9 secs Computing kpt #: 204 total cpu time spent up to now is 24.0 secs Computing kpt #: 205 total cpu time spent up to now is 24.1 secs Computing kpt #: 206 total cpu time spent up to now is 24.2 secs Computing kpt #: 207 total cpu time spent up to now is 24.3 secs Computing kpt #: 208 total cpu time spent up to now is 24.4 secs Computing kpt #: 209 total cpu time spent up to now is 24.6 secs Computing kpt #: 210 total cpu time spent up to now is 24.7 secs Computing kpt #: 211 total cpu time spent up to now is 24.8 secs Computing kpt #: 212 total cpu time spent up to now is 24.9 secs Computing kpt #: 213 total cpu time spent up to now is 25.0 secs Computing kpt #: 214 total cpu time spent up to now is 25.1 secs Computing kpt #: 215 total cpu time spent up to now is 25.2 secs Computing kpt #: 216 total cpu time spent up to now is 25.3 secs Computing kpt #: 217 total cpu time spent up 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total cpu time spent up to now is 28.7 secs Computing kpt #: 249 total cpu time spent up to now is 28.8 secs Computing kpt #: 250 total cpu time spent up to now is 28.9 secs Computing kpt #: 251 total cpu time spent up to now is 29.0 secs Computing kpt #: 252 total cpu time spent up to now is 29.1 secs Computing kpt #: 253 total cpu time spent up to now is 29.2 secs Computing kpt #: 254 total cpu time spent up to now is 29.3 secs Computing kpt #: 255 total cpu time spent up to now is 29.4 secs Computing kpt #: 256 total cpu time spent up to now is 29.5 secs Computing kpt #: 257 total cpu time spent up to now is 29.6 secs Computing kpt #: 258 total cpu time spent up to now is 29.8 secs Computing kpt #: 259 total cpu time spent up to now is 29.9 secs Computing kpt #: 260 total cpu time spent up to now is 30.0 secs Computing kpt #: 261 total cpu time spent up to now is 30.1 secs Computing kpt #: 262 total cpu time spent up to now is 30.2 secs Computing kpt #: 263 total cpu time spent up to now is 30.3 secs Computing kpt #: 264 total cpu time spent up to now is 30.4 secs Computing kpt #: 265 total cpu time spent up to now is 30.5 secs Computing kpt #: 266 total cpu time spent up to now is 30.6 secs Computing kpt #: 267 total cpu time spent up to now is 30.7 secs Computing kpt #: 268 total cpu time spent up to now is 30.9 secs Computing kpt #: 269 total cpu time spent up to now is 31.0 secs Computing kpt #: 270 total cpu time spent up to now is 31.1 secs Computing kpt #: 271 total cpu time spent up to now is 31.2 secs Computing kpt #: 272 total cpu time spent up to now is 31.4 secs Computing kpt #: 273 total cpu time spent up to now is 31.5 secs Computing kpt #: 274 total cpu time spent up to now is 31.6 secs Computing kpt #: 275 total cpu time spent up to now is 31.7 secs Computing kpt #: 276 total cpu time spent up to now is 31.8 secs Computing kpt #: 277 total cpu time spent up to now is 31.9 secs Computing kpt #: 278 total cpu time spent up to now is 32.0 secs 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total cpu time spent up to now is 33.6 secs Computing kpt #: 295 total cpu time spent up to now is 33.7 secs Computing kpt #: 296 total cpu time spent up to now is 33.8 secs Computing kpt #: 297 total cpu time spent up to now is 33.9 secs Computing kpt #: 298 total cpu time spent up to now is 34.0 secs Computing kpt #: 299 total cpu time spent up to now is 34.1 secs Computing kpt #: 300 total cpu time spent up to now is 34.2 secs Computing kpt #: 301 total cpu time spent up to now is 34.4 secs Computing kpt #: 302 total cpu time spent up to now is 34.5 secs Computing kpt #: 303 total cpu time spent up to now is 34.6 secs Computing kpt #: 304 total cpu time spent up to now is 34.7 secs Computing kpt #: 305 total cpu time spent up to now is 34.8 secs Computing kpt #: 306 total cpu time spent up to now is 34.9 secs Computing kpt #: 307 total cpu time spent up to now is 35.0 secs Computing kpt #: 308 total cpu time spent up to now is 35.1 secs Computing kpt #: 309 total cpu time spent up to now is 35.2 secs Computing kpt #: 310 total cpu time spent up to now is 35.3 secs Computing kpt #: 311 total cpu time spent up to now is 35.4 secs Computing kpt #: 312 total cpu time spent up to now is 35.5 secs Computing kpt #: 313 total cpu time spent up to now is 35.6 secs Computing kpt #: 314 total cpu time spent up to now is 35.7 secs Computing kpt #: 315 total cpu time spent up to now is 35.8 secs Computing kpt #: 316 total cpu time spent up to now is 35.9 secs Computing kpt #: 317 total cpu time spent up to now is 36.0 secs Computing kpt #: 318 total cpu time spent up to now is 36.1 secs Computing kpt #: 319 total cpu time spent up to now is 36.2 secs Computing kpt #: 320 total cpu time spent up to now is 36.3 secs Computing kpt #: 321 total cpu time spent up to now is 36.4 secs Computing kpt #: 322 total cpu time spent up to now is 36.5 secs Computing kpt #: 323 total cpu time spent up to now is 36.6 secs Computing kpt #: 324 total cpu time spent up to now is 36.7 secs Computing kpt #: 325 total cpu time spent up to now is 36.8 secs Computing kpt #: 326 total cpu time spent up to now is 37.0 secs Computing kpt #: 327 total cpu time spent up to now is 37.1 secs Computing kpt #: 328 total cpu time spent up to now is 37.2 secs Computing kpt #: 329 total cpu time spent up to now is 37.3 secs Computing kpt #: 330 total cpu time spent up to now is 37.4 secs Computing kpt #: 331 total cpu time spent up to now is 37.5 secs Computing kpt #: 332 total cpu time spent up to now is 37.6 secs Computing kpt #: 333 total cpu time spent up to now is 37.8 secs Computing kpt #: 334 total cpu time spent up to now is 37.9 secs Computing kpt #: 335 total cpu time spent up to now is 38.0 secs Computing kpt #: 336 total cpu time spent up to now is 38.1 secs Computing kpt #: 337 total cpu time spent up to now is 38.2 secs Computing kpt #: 338 total cpu time spent up to now is 38.3 secs Computing kpt #: 339 total cpu time spent up to now is 38.4 secs ethr = 6.25E-08, avg # of iterations = 15.0 total cpu time spent up to now is 38.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): -34.4124 -34.4124 -15.3705 -15.3705 -13.9257 -13.9257 -13.9257 -13.9257 -1.3654 -1.3654 8.6479 8.6479 9.4580 9.4580 9.4580 9.4580 9.5287 9.5287 9.5287 9.5287 9.5806 9.5806 10.1321 10.1321 k = 0.0098-0.0057 0.0080 ( 1639 PWs) bands (ev): -34.4124 -34.4124 -15.3705 -15.3705 -13.9257 -13.9257 -13.9257 -13.9257 -1.3641 -1.3641 8.6354 8.6354 9.4059 9.4059 9.4096 9.4096 9.5386 9.5386 9.5590 9.5590 9.6189 9.6189 10.1327 10.1327 k = 0.0196-0.0113 0.0160 ( 1639 PWs) bands (ev): -34.4124 -34.4124 -15.3706 -15.3706 -13.9260 -13.9260 -13.9258 -13.9258 -1.3600 -1.3600 8.5990 8.5990 9.3061 9.3061 9.3335 9.3335 9.5356 9.5356 9.6062 9.6062 9.6976 9.6976 10.1347 10.1347 k = 0.0294-0.0170 0.0240 ( 1647 PWs) bands (ev): -34.4124 -34.4124 -15.3708 -15.3708 -13.9263 -13.9263 -13.9260 -13.9260 -1.3533 -1.3533 8.5410 8.5410 9.1882 9.1882 9.2554 9.2554 9.5254 9.5254 9.6625 9.6625 9.7851 9.7851 10.1381 10.1381 k = 0.0392-0.0226 0.0320 ( 1659 PWs) bands (ev): -34.4124 -34.4124 -15.3711 -15.3711 -13.9268 -13.9268 -13.9262 -13.9262 -1.3439 -1.3439 8.4639 8.4639 9.0652 9.0652 9.1783 9.1783 9.5106 9.5106 9.7286 9.7286 9.8760 9.8760 10.1428 10.1428 k = 0.0490-0.0283 0.0400 ( 1659 PWs) bands (ev): -34.4124 -34.4124 -15.3714 -15.3714 -13.9274 -13.9274 -13.9265 -13.9265 -1.3319 -1.3319 8.3695 8.3695 8.9452 8.9452 9.1030 9.1030 9.4914 9.4914 9.8030 9.8030 9.9692 9.9692 10.1489 10.1489 k = 0.0588-0.0340 0.0480 ( 1659 PWs) bands (ev): -34.4123 -34.4123 -15.3719 -15.3719 -13.9282 -13.9282 -13.9269 -13.9269 -1.3173 -1.3173 8.2596 8.2596 8.8328 8.8328 9.0298 9.0298 9.4684 9.4684 9.8841 9.8841 10.0636 10.0636 10.1567 10.1567 k = 0.0686-0.0396 0.0560 ( 1659 PWs) bands (ev): -34.4122 -34.4122 -15.3723 -15.3723 -13.9290 -13.9290 -13.9273 -13.9273 -1.3002 -1.3002 8.1367 8.1367 8.7300 8.7300 8.9590 8.9590 9.4418 9.4418 9.9704 9.9704 10.1511 10.1511 10.1743 10.1743 k = 0.0784-0.0453 0.0640 ( 1659 PWs) bands (ev): -34.4122 -34.4122 -15.3729 -15.3729 -13.9300 -13.9300 -13.9278 -13.9278 -1.2807 -1.2807 8.0037 8.0037 8.6366 8.6366 8.8905 8.8905 9.4118 9.4118 10.0606 10.0606 10.1718 10.1718 10.2611 10.2611 k = 0.0882-0.0509 0.0720 ( 1659 PWs) bands (ev): -34.4121 -34.4121 -15.3735 -15.3735 -13.9312 -13.9312 -13.9283 -13.9283 -1.2589 -1.2589 7.8638 7.8638 8.5516 8.5516 8.8245 8.8245 9.3787 9.3787 10.1539 10.1539 10.1835 10.1835 10.3590 10.3590 k = 0.0980-0.0566 0.0800 ( 1643 PWs) bands (ev): -34.4119 -34.4119 -15.3742 -15.3742 -13.9324 -13.9324 -13.9289 -13.9289 -1.2347 -1.2347 7.7198 7.7198 8.4736 8.4736 8.7611 8.7611 9.3428 9.3428 10.1958 10.1958 10.2494 10.2494 10.4582 10.4582 k = 0.1078-0.0623 0.0881 ( 1651 PWs) bands (ev): -34.4118 -34.4118 -15.3750 -15.3750 -13.9337 -13.9337 -13.9295 -13.9295 -1.2085 -1.2085 7.5742 7.5742 8.4014 8.4014 8.7002 8.7002 9.3045 9.3045 10.2092 10.2092 10.3466 10.3466 10.5579 10.5579 k = 0.1176-0.0679 0.0961 ( 1639 PWs) bands (ev): -34.4116 -34.4116 -15.3758 -15.3758 -13.9352 -13.9352 -13.9302 -13.9302 -1.1802 -1.1802 7.4288 7.4288 8.3339 8.3339 8.6419 8.6419 9.2640 9.2640 10.2237 10.2237 10.4450 10.4450 10.6577 10.6577 k = 0.1275-0.0736 0.1041 ( 1647 PWs) bands (ev): -34.4115 -34.4115 -15.3766 -15.3766 -13.9368 -13.9368 -13.9310 -13.9310 -1.1501 -1.1501 7.2849 7.2849 8.2706 8.2706 8.5862 8.5862 9.2217 9.2217 10.2393 10.2393 10.5440 10.5440 10.7574 10.7574 k = 0.1373-0.0792 0.1121 ( 1647 PWs) bands (ev): -34.4113 -34.4113 -15.3776 -15.3776 -13.9384 -13.9384 -13.9318 -13.9318 -1.1181 -1.1181 7.1435 7.1435 8.2111 8.2111 8.5331 8.5331 9.1777 9.1777 10.2559 10.2559 10.6432 10.6432 10.8566 10.8566 k = 0.1471-0.0849 0.1201 ( 1647 PWs) bands (ev): -34.4112 -34.4112 -15.3785 -15.3785 -13.9401 -13.9401 -13.9326 -13.9326 -1.0846 -1.0846 7.0055 7.0055 8.1549 8.1549 8.4826 8.4826 9.1325 9.1325 10.2736 10.2736 10.7421 10.7421 10.9549 10.9549 k = 0.1569-0.0906 0.1281 ( 1647 PWs) bands (ev): -34.4110 -34.4110 -15.3796 -15.3796 -13.9420 -13.9420 -13.9335 -13.9335 -1.0497 -1.0497 6.8715 6.8715 8.1018 8.1018 8.4347 8.4347 9.0862 9.0862 10.2922 10.2922 10.8404 10.8404 11.0519 11.0519 k = 0.1667-0.0962 0.1361 ( 1647 PWs) bands (ev): -34.4108 -34.4108 -15.3806 -15.3806 -13.9439 -13.9439 -13.9345 -13.9345 -1.0135 -1.0135 6.7419 6.7419 8.0518 8.0518 8.3894 8.3894 9.0392 9.0392 10.3117 10.3117 10.9374 10.9374 11.1473 11.1473 k = 0.1765-0.1019 0.1441 ( 1647 PWs) bands (ev): -34.4107 -34.4107 -15.3817 -15.3817 -13.9458 -13.9458 -13.9354 -13.9354 -0.9763 -0.9763 6.6174 6.6174 8.0045 8.0045 8.3466 8.3466 8.9917 8.9917 10.3322 10.3322 11.0328 11.0328 11.2405 11.2405 k = 0.1863-0.1075 0.1521 ( 1647 PWs) bands (ev): -34.4105 -34.4105 -15.3829 -15.3829 -13.9478 -13.9478 -13.9364 -13.9364 -0.9381 -0.9381 6.4981 6.4981 7.9600 7.9600 8.3063 8.3063 8.9438 8.9438 10.3534 10.3534 11.1261 11.1261 11.3312 11.3312 k = 0.1961-0.1132 0.1601 ( 1640 PWs) bands (ev): -34.4102 -34.4102 -15.3841 -15.3841 -13.9499 -13.9499 -13.9374 -13.9374 -0.8993 -0.8993 6.3845 6.3845 7.9181 7.9181 8.2686 8.2686 8.8958 8.8958 10.3755 10.3755 11.2168 11.2168 11.4188 11.4188 k = 0.2059-0.1189 0.1681 ( 1632 PWs) bands (ev): -34.4100 -34.4100 -15.3853 -15.3853 -13.9520 -13.9520 -13.9385 -13.9385 -0.8601 -0.8601 6.2767 6.2767 7.8788 7.8788 8.2334 8.2334 8.8480 8.8480 10.3982 10.3982 11.3043 11.3043 11.5029 11.5029 k = 0.2157-0.1245 0.1761 ( 1640 PWs) bands (ev): -34.4098 -34.4098 -15.3865 -15.3865 -13.9541 -13.9541 -13.9395 -13.9395 -0.8205 -0.8205 6.1751 6.1751 7.8420 7.8420 8.2005 8.2005 8.8004 8.8004 10.4215 10.4215 11.3882 11.3882 11.5830 11.5830 k = 0.2255-0.1302 0.1841 ( 1636 PWs) bands (ev): -34.4096 -34.4096 -15.3877 -15.3877 -13.9563 -13.9563 -13.9406 -13.9406 -0.7810 -0.7810 6.0798 6.0798 7.8076 7.8076 8.1700 8.1700 8.7533 8.7533 10.4454 10.4454 11.4680 11.4680 11.6587 11.6587 k = 0.2353-0.1358 0.1921 ( 1636 PWs) bands (ev): -34.4094 -34.4094 -15.3890 -15.3890 -13.9585 -13.9585 -13.9417 -13.9417 -0.7416 -0.7416 5.9910 5.9910 7.7755 7.7755 8.1419 8.1419 8.7068 8.7068 10.4698 10.4698 11.5432 11.5432 11.7294 11.7294 k = 0.2451-0.1415 0.2001 ( 1636 PWs) bands (ev): -34.4092 -34.4092 -15.3902 -15.3902 -13.9607 -13.9607 -13.9428 -13.9428 -0.7027 -0.7027 5.9088 5.9088 7.7457 7.7457 8.1160 8.1160 8.6610 8.6610 10.4946 10.4946 11.6133 11.6133 11.7948 11.7948 k = 0.2549-0.1472 0.2081 ( 1636 PWs) bands (ev): -34.4090 -34.4090 -15.3915 -15.3915 -13.9629 -13.9629 -13.9439 -13.9439 -0.6644 -0.6644 5.8334 5.8334 7.7181 7.7181 8.0923 8.0923 8.6161 8.6161 10.5197 10.5197 11.6781 11.6781 11.8545 11.8545 k = 0.2647-0.1528 0.2161 ( 1636 PWs) bands (ev): -34.4087 -34.4087 -15.3928 -15.3928 -13.9651 -13.9651 -13.9450 -13.9450 -0.6269 -0.6269 5.7648 5.7648 7.6926 7.6926 8.0708 8.0708 8.5723 8.5723 10.5450 10.5450 11.7373 11.7373 11.9083 11.9083 k = 0.2745-0.1585 0.2241 ( 1636 PWs) bands (ev): -34.4085 -34.4085 -15.3940 -15.3940 -13.9672 -13.9672 -13.9461 -13.9461 -0.5904 -0.5904 5.7031 5.7031 7.6692 7.6692 8.0513 8.0513 8.5295 8.5295 10.5704 10.5704 11.7908 11.7908 11.9560 11.9560 k = 0.2843-0.1641 0.2321 ( 1644 PWs) bands (ev): -34.4084 -34.4084 -15.3953 -15.3953 -13.9694 -13.9694 -13.9472 -13.9472 -0.5552 -0.5552 5.6482 5.6482 7.6478 7.6478 8.0337 8.0337 8.4880 8.4880 10.5959 10.5959 11.8384 11.8384 11.9974 11.9974 k = 0.2941-0.1698 0.2401 ( 1652 PWs) bands (ev): -34.4082 -34.4082 -15.3965 -15.3965 -13.9715 -13.9715 -13.9482 -13.9482 -0.5213 -0.5213 5.6001 5.6001 7.6282 7.6282 8.0181 8.0181 8.4478 8.4478 10.6213 10.6213 11.8802 11.8802 12.0327 12.0327 k = 0.3039-0.1755 0.2482 ( 1652 PWs) bands (ev): -34.4080 -34.4080 -15.3978 -15.3978 -13.9736 -13.9736 -13.9493 -13.9493 -0.4890 -0.4890 5.5587 5.5587 7.6105 7.6105 8.0042 8.0042 8.4089 8.4089 10.6466 10.6466 11.9162 11.9162 12.0619 12.0619 k = 0.3137-0.1811 0.2562 ( 1652 PWs) bands (ev): -34.4078 -34.4078 -15.3990 -15.3990 -13.9756 -13.9756 -13.9503 -13.9503 -0.4584 -0.4584 5.5239 5.5239 7.5945 7.5945 7.9920 7.9920 8.3716 8.3716 10.6716 10.6716 11.9466 11.9466 12.0853 12.0853 k = 0.3235-0.1868 0.2642 ( 1644 PWs) bands (ev): -34.4075 -34.4075 -15.4001 -15.4001 -13.9776 -13.9776 -13.9513 -13.9513 -0.4295 -0.4295 5.4954 5.4954 7.5801 7.5801 7.9814 7.9814 8.3358 8.3358 10.6962 10.6962 11.9717 11.9717 12.1031 12.1031 k = 0.3333-0.1925 0.2722 ( 1644 PWs) bands (ev): -34.4073 -34.4073 -15.4012 -15.4012 -13.9795 -13.9795 -13.9523 -13.9523 -0.4024 -0.4024 5.4731 5.4731 7.5672 7.5672 7.9723 7.9723 8.3016 8.3016 10.7204 10.7204 11.9917 11.9917 12.1158 12.1158 k = 0.3431-0.1981 0.2802 ( 1640 PWs) bands (ev): -34.4071 -34.4071 -15.4023 -15.4023 -13.9813 -13.9813 -13.9532 -13.9532 -0.3773 -0.3773 5.4565 5.4565 7.5558 7.5558 7.9645 7.9645 8.2692 8.2692 10.7439 10.7439 12.0069 12.0069 12.1239 12.1239 k = 0.3529-0.2038 0.2882 ( 1640 PWs) bands (ev): -34.4069 -34.4069 -15.4034 -15.4034 -13.9831 -13.9831 -13.9542 -13.9542 -0.3541 -0.3541 5.4453 5.4453 7.5458 7.5458 7.9580 7.9580 8.2384 8.2384 10.7668 10.7668 12.0179 12.0179 12.1278 12.1278 k = 0.3627-0.2094 0.2962 ( 1644 PWs) bands (ev): -34.4068 -34.4068 -15.4044 -15.4044 -13.9848 -13.9848 -13.9550 -13.9550 -0.3329 -0.3329 5.4391 5.4391 7.5369 7.5369 7.9527 7.9527 8.2094 8.2094 10.7888 10.7888 12.0250 12.0250 12.1282 12.1282 k = 0.3725-0.2151 0.3042 ( 1652 PWs) bands (ev): -34.4066 -34.4066 -15.4053 -15.4053 -13.9864 -13.9864 -13.9559 -13.9559 -0.3135 -0.3135 5.4374 5.4374 7.5293 7.5293 7.9484 7.9484 8.1822 8.1822 10.8099 10.8099 12.0288 12.0288 12.1150 12.1150 k = 0.3824-0.2208 0.3122 ( 1652 PWs) bands (ev): -34.4065 -34.4065 -15.4062 -15.4062 -13.9879 -13.9879 -13.9566 -13.9566 -0.2961 -0.2961 5.4397 5.4397 7.5227 7.5227 7.9450 7.9450 8.1569 8.1569 10.8299 10.8299 12.0285 12.0285 12.0512 12.0512 k = 0.3922-0.2264 0.3202 ( 1652 PWs) bands (ev): -34.4063 -34.4063 -15.4071 -15.4071 -13.9893 -13.9893 -13.9574 -13.9574 -0.2805 -0.2805 5.4452 5.4452 7.5170 7.5170 7.9424 7.9424 8.1335 8.1335 10.8488 10.8488 11.9717 11.9717 12.0298 12.0298 k = 0.4020-0.2321 0.3282 ( 1652 PWs) bands (ev): -34.4062 -34.4062 -15.4079 -15.4079 -13.9906 -13.9906 -13.9580 -13.9580 -0.2667 -0.2667 5.4535 5.4535 7.5122 7.5122 7.9405 7.9405 8.1120 8.1120 10.8665 10.8665 11.8886 11.8886 12.0266 12.0266 k = 0.4118-0.2377 0.3362 ( 1644 PWs) bands (ev): -34.4060 -34.4060 -15.4086 -15.4086 -13.9918 -13.9918 -13.9587 -13.9587 -0.2545 -0.2545 5.4639 5.4639 7.5082 7.5082 7.9391 7.9391 8.0925 8.0925 10.8828 10.8828 11.8033 11.8033 12.0223 12.0223 k = 0.4216-0.2434 0.3442 ( 1644 PWs) bands (ev): -34.4059 -34.4059 -15.4092 -15.4092 -13.9928 -13.9928 -13.9592 -13.9592 -0.2440 -0.2440 5.4756 5.4756 7.5049 7.5049 7.9383 7.9383 8.0750 8.0750 10.8977 10.8977 11.7198 11.7198 12.0173 12.0173 k = 0.4314-0.2491 0.3522 ( 1644 PWs) bands (ev): -34.4058 -34.4058 -15.4098 -15.4098 -13.9938 -13.9938 -13.9597 -13.9597 -0.2349 -0.2349 5.4879 5.4879 7.5021 7.5021 7.9378 7.9378 8.0595 8.0595 10.9110 10.9110 11.6411 11.6411 12.0119 12.0119 k = 0.4412-0.2547 0.3602 ( 1652 PWs) bands (ev): -34.4058 -34.4058 -15.4103 -15.4103 -13.9946 -13.9946 -13.9602 -13.9602 -0.2273 -0.2273 5.5003 5.5003 7.5000 7.5000 7.9375 7.9375 8.0460 8.0460 10.9227 10.9227 11.5692 11.5692 12.0064 12.0064 k = 0.4510-0.2604 0.3682 ( 1652 PWs) bands (ev): -34.4057 -34.4057 -15.4107 -15.4107 -13.9954 -13.9954 -13.9605 -13.9605 -0.2210 -0.2210 5.5121 5.5121 7.4982 7.4982 7.9375 7.9375 8.0345 8.0345 10.9328 10.9328 11.5060 11.5060 12.0012 12.0012 k = 0.4608-0.2660 0.3762 ( 1652 PWs) bands (ev): -34.4056 -34.4056 -15.4111 -15.4111 -13.9959 -13.9959 -13.9608 -13.9608 -0.2160 -0.2160 5.5226 5.5226 7.4969 7.4969 7.9375 7.9375 8.0252 8.0252 10.9411 10.9411 11.4527 11.4527 11.9966 11.9966 k = 0.4706-0.2717 0.3842 ( 1652 PWs) bands (ev): -34.4056 -34.4056 -15.4114 -15.4114 -13.9964 -13.9964 -13.9611 -13.9611 -0.2122 -0.2122 5.5313 5.5313 7.4959 7.4959 7.9377 7.9377 8.0178 8.0178 10.9476 10.9476 11.4103 11.4103 11.9928 11.9928 k = 0.4804-0.2774 0.3922 ( 1660 PWs) bands (ev): -34.4056 -34.4056 -15.4116 -15.4116 -13.9967 -13.9967 -13.9612 -13.9612 -0.2095 -0.2095 5.5379 5.5379 7.4952 7.4952 7.9378 7.9378 8.0126 8.0126 10.9523 10.9523 11.3795 11.3795 11.9899 11.9899 k = 0.4902-0.2830 0.4002 ( 1660 PWs) bands (ev): -34.4056 -34.4056 -15.4117 -15.4117 -13.9969 -13.9969 -13.9613 -13.9613 -0.2079 -0.2079 5.5420 5.5420 7.4949 7.4949 7.9379 7.9379 8.0095 8.0095 10.9551 10.9551 11.3608 11.3608 11.9882 11.9882 k = 0.5000-0.2887 0.4082 ( 1660 PWs) bands (ev): -34.4055 -34.4055 -15.4117 -15.4117 -13.9970 -13.9970 -13.9614 -13.9614 -0.2073 -0.2073 5.5434 5.5434 7.4947 7.4947 7.9379 7.9379 8.0084 8.0084 10.9561 10.9561 11.3545 11.3545 11.9876 11.9876 k = 0.5000-0.2887 0.4082 ( 1660 PWs) bands (ev): -34.4055 -34.4055 -15.4117 -15.4117 -13.9970 -13.9970 -13.9614 -13.9614 -0.2073 -0.2073 5.5434 5.5434 7.4947 7.4947 7.9379 7.9379 8.0084 8.0084 10.9561 10.9561 11.3545 11.3545 11.9876 11.9876 k = 0.5000-0.2776 0.4161 ( 1660 PWs) bands (ev): -34.4055 -34.4055 -15.4117 -15.4117 -13.9970 -13.9970 -13.9614 -13.9614 -0.2066 -0.2066 5.5440 5.5440 7.4821 7.4821 7.8950 7.8950 8.0579 8.0579 10.9614 10.9614 11.3598 11.3598 11.9870 11.9870 k = 0.5000-0.2665 0.4240 ( 1660 PWs) bands (ev): -34.4055 -34.4055 -15.4117 -15.4117 -13.9969 -13.9969 -13.9615 -13.9615 -0.2045 -0.2045 5.5458 5.5458 7.4466 7.4466 7.8326 7.8326 8.1377 8.1377 10.9764 10.9764 11.3764 11.3764 11.9852 11.9852 k = 0.5000-0.2554 0.4318 ( 1656 PWs) bands (ev): -34.4055 -34.4055 -15.4117 -15.4117 -13.9968 -13.9968 -13.9616 -13.9616 -0.2009 -0.2009 5.5488 5.5488 7.3937 7.3937 7.7679 7.7679 8.2265 8.2265 10.9983 10.9983 11.4056 11.4056 11.9819 11.9819 k = 0.5000-0.2443 0.4397 ( 1652 PWs) bands (ev): -34.4055 -34.4055 -15.4117 -15.4117 -13.9966 -13.9966 -13.9618 -13.9618 -0.1960 -0.1960 5.5530 5.5530 7.3293 7.3293 7.6996 7.6996 8.3212 8.3212 11.0233 11.0233 11.4488 11.4488 11.9766 11.9766 k = 0.5000-0.2332 0.4475 ( 1648 PWs) bands (ev): -34.4055 -34.4055 -15.4117 -15.4117 -13.9964 -13.9964 -13.9620 -13.9620 -0.1898 -0.1898 5.5584 5.5584 7.2581 7.2581 7.6264 7.6264 8.4205 8.4205 11.0480 11.0480 11.5067 11.5067 11.9687 11.9687 k = 0.5000-0.2221 0.4554 ( 1652 PWs) bands (ev): -34.4055 -34.4055 -15.4117 -15.4117 -13.9961 -13.9961 -13.9622 -13.9622 -0.1823 -0.1823 5.5650 5.5650 7.1830 7.1830 7.5483 7.5483 8.5235 8.5235 11.0702 11.0702 11.5782 11.5782 11.9577 11.9577 k = 0.5000-0.2110 0.4632 ( 1652 PWs) bands (ev): -34.4055 -34.4055 -15.4117 -15.4117 -13.9958 -13.9958 -13.9625 -13.9625 -0.1738 -0.1738 5.5728 5.5728 7.1061 7.1061 7.4660 7.4660 8.6295 8.6295 11.0890 11.0890 11.6605 11.6605 11.9433 11.9433 k = 0.5000-0.1999 0.4711 ( 1652 PWs) bands (ev): -34.4055 -34.4055 -15.4116 -15.4116 -13.9955 -13.9955 -13.9629 -13.9629 -0.1641 -0.1641 5.5819 5.5819 7.0286 7.0286 7.3807 7.3807 8.7381 8.7381 11.1048 11.1048 11.7490 11.7490 11.9257 11.9257 k = 0.5000-0.1887 0.4789 ( 1656 PWs) bands (ev): -34.4056 -34.4056 -15.4116 -15.4116 -13.9951 -13.9951 -13.9633 -13.9633 -0.1536 -0.1536 5.5922 5.5922 6.9514 6.9514 7.2937 7.2937 8.8488 8.8488 11.1182 11.1182 11.8364 11.8364 11.9070 11.9070 k = 0.5000-0.1776 0.4868 ( 1644 PWs) bands (ev): -34.4055 -34.4055 -15.4116 -15.4116 -13.9947 -13.9947 -13.9637 -13.9637 -0.1423 -0.1423 5.6038 5.6038 6.8750 6.8750 7.2062 7.2062 8.9613 8.9613 11.1296 11.1296 11.8680 11.8680 11.9350 11.9350 k = 0.5000-0.1665 0.4946 ( 1648 PWs) bands (ev): -34.4055 -34.4055 -15.4116 -15.4116 -13.9943 -13.9943 -13.9641 -13.9641 -0.1304 -0.1304 5.6165 5.6165 6.7998 6.7998 7.1194 7.1194 9.0753 9.0753 11.1396 11.1396 11.8412 11.8412 11.9910 11.9910 k = 0.5000-0.1554 0.5025 ( 1648 PWs) bands (ev): -34.4055 -34.4055 -15.4115 -15.4115 -13.9938 -13.9938 -13.9646 -13.9646 -0.1180 -0.1180 5.6305 5.6305 6.7262 6.7262 7.0343 7.0343 9.1907 9.1907 11.1486 11.1486 11.8069 11.8069 12.0063 12.0063 k = 0.5000-0.1443 0.5103 ( 1648 PWs) bands (ev): -34.4056 -34.4056 -15.4115 -15.4115 -13.9933 -13.9933 -13.9651 -13.9651 -0.1053 -0.1053 5.6458 5.6458 6.6547 6.6547 6.9516 6.9516 9.3071 9.3071 11.1568 11.1568 11.7675 11.7675 12.0097 12.0097 k = 0.5000-0.1332 0.5182 ( 1644 PWs) bands (ev): -34.4055 -34.4055 -15.4115 -15.4115 -13.9928 -13.9928 -13.9656 -13.9656 -0.0924 -0.0924 5.6621 5.6621 6.5856 6.5856 6.8721 6.8721 9.4243 9.4243 11.1644 11.1644 11.7231 11.7231 12.0110 12.0110 k = 0.5000-0.1221 0.5260 ( 1642 PWs) bands (ev): -34.4055 -34.4055 -15.4114 -15.4114 -13.9922 -13.9922 -13.9662 -13.9662 -0.0797 -0.0797 5.6797 5.6797 6.5194 6.5194 6.7961 6.7961 9.5421 9.5421 11.1713 11.1713 11.6737 11.6737 12.0117 12.0117 k = 0.5000-0.1110 0.5339 ( 1646 PWs) bands (ev): -34.4056 -34.4056 -15.4114 -15.4114 -13.9917 -13.9917 -13.9667 -13.9667 -0.0672 -0.0672 5.6982 5.6982 6.4566 6.4566 6.7242 6.7242 9.6601 9.6601 11.1777 11.1777 11.6193 11.6193 12.0121 12.0121 k = 0.5000-0.0999 0.5417 ( 1646 PWs) bands (ev): -34.4056 -34.4056 -15.4114 -15.4114 -13.9912 -13.9912 -13.9673 -13.9673 -0.0552 -0.0552 5.7177 5.7177 6.3977 6.3977 6.6564 6.6564 9.7782 9.7782 11.1836 11.1836 11.5598 11.5598 12.0123 12.0123 k = 0.5000-0.0888 0.5496 ( 1646 PWs) bands (ev): -34.4056 -34.4056 -15.4114 -15.4114 -13.9907 -13.9907 -13.9678 -13.9678 -0.0438 -0.0438 5.7379 5.7379 6.3432 6.3432 6.5932 6.5932 9.8961 9.8961 11.1888 11.1888 11.4952 11.4952 12.0125 12.0125 k = 0.5000-0.0777 0.5574 ( 1644 PWs) bands (ev): -34.4056 -34.4056 -15.4113 -15.4113 -13.9902 -13.9902 -13.9683 -13.9683 -0.0332 -0.0332 5.7587 5.7587 6.2937 6.2937 6.5347 6.5347 10.0134 10.0134 11.1932 11.1932 11.4257 11.4257 12.0126 12.0126 k = 0.5000-0.0666 0.5653 ( 1636 PWs) bands (ev): -34.4055 -34.4055 -15.4113 -15.4113 -13.9897 -13.9897 -13.9688 -13.9688 -0.0236 -0.0236 5.7796 5.7796 6.2497 6.2497 6.4813 6.4813 10.1298 10.1298 11.1965 11.1965 11.3518 11.3518 12.0127 12.0127 k = 0.5000-0.0555 0.5731 ( 1640 PWs) bands (ev): -34.4056 -34.4056 -15.4113 -15.4113 -13.9893 -13.9893 -13.9692 -13.9692 -0.0152 -0.0152 5.8001 5.8001 6.2117 6.2117 6.4334 6.4334 10.2449 10.2449 11.1965 11.1965 11.2757 11.2757 12.0128 12.0128 k = 0.5000-0.0444 0.5810 ( 1638 PWs) bands (ev): -34.4056 -34.4056 -15.4113 -15.4113 -13.9889 -13.9889 -13.9696 -13.9696 -0.0082 -0.0082 5.8194 5.8194 6.1800 6.1800 6.3917 6.3917 10.3584 10.3584 11.1698 11.1698 11.2212 11.2212 12.0129 12.0129 k = 0.5000-0.0333 0.5888 ( 1638 PWs) bands (ev): -34.4056 -34.4056 -15.4113 -15.4113 -13.9886 -13.9886 -13.9699 -13.9699 -0.0025 -0.0025 5.8367 5.8367 6.1551 6.1551 6.3572 6.3572 10.4696 10.4696 11.0909 11.0909 11.2141 11.2141 12.0129 12.0129 k = 0.5000-0.0222 0.5967 ( 1638 PWs) bands (ev): -34.4056 -34.4056 -15.4113 -15.4113 -13.9883 -13.9883 -13.9701 -13.9701 0.0016 0.0016 5.8505 5.8505 6.1371 6.1371 6.3310 6.3310 10.5775 10.5775 11.0011 11.0011 11.2141 11.2141 12.0129 12.0129 k = 0.5000-0.0111 0.6045 ( 1638 PWs) bands (ev): -34.4056 -34.4056 -15.4113 -15.4113 -13.9882 -13.9882 -13.9703 -13.9703 0.0041 0.0041 5.8596 5.8596 6.1262 6.1262 6.3145 6.3145 10.6790 10.6790 10.9100 10.9100 11.2146 11.2146 12.0130 12.0130 k = 0.5000-0.0000 0.6124 ( 1628 PWs) bands (ev): -34.4055 -34.4055 -15.4113 -15.4113 -13.9881 -13.9881 -13.9703 -13.9703 0.0049 0.0049 5.8627 5.8627 6.1226 6.1226 6.3089 6.3089 10.7436 10.7436 10.8488 10.8488 11.2149 11.2149 12.0130 12.0130 k = 0.5000-0.0000 0.6124 ( 1628 PWs) bands (ev): -34.4055 -34.4055 -15.4113 -15.4113 -13.9881 -13.9881 -13.9703 -13.9703 0.0049 0.0049 5.8627 5.8627 6.1226 6.1226 6.3089 6.3089 10.7436 10.7436 10.8488 10.8488 11.2149 11.2149 12.0130 12.0130 k = 0.4931 0.0120 0.6124 ( 1638 PWs) bands (ev): -34.4056 -34.4056 -15.4112 -15.4112 -13.9882 -13.9882 -13.9702 -13.9702 0.0046 0.0046 5.8581 5.8581 6.1189 6.1189 6.3198 6.3198 10.7007 10.7007 10.8857 10.8857 11.2213 11.2213 12.0132 12.0132 k = 0.4861 0.0241 0.6124 ( 1638 PWs) bands (ev): -34.4056 -34.4056 -15.4112 -15.4112 -13.9883 -13.9883 -13.9700 -13.9700 0.0036 0.0036 5.8466 5.8466 6.1063 6.1063 6.3514 6.3514 10.6215 10.6215 10.9489 10.9489 11.2389 11.2389 12.0137 12.0137 k = 0.4792 0.0361 0.6124 ( 1638 PWs) bands (ev): -34.4056 -34.4056 -15.4112 -15.4112 -13.9886 -13.9886 -13.9697 -13.9697 0.0022 0.0022 5.8313 5.8313 6.0871 6.0871 6.3981 6.3981 10.5323 10.5323 11.0148 11.0148 11.2656 11.2656 12.0145 12.0145 k = 0.4722 0.0481 0.6124 ( 1638 PWs) bands (ev): -34.4056 -34.4056 -15.4111 -15.4111 -13.9889 -13.9889 -13.9692 -13.9692 0.0003 0.0003 5.8142 5.8142 6.0648 6.0648 6.4541 6.4541 10.4388 10.4388 11.0795 11.0795 11.2999 11.2999 12.0155 12.0155 k = 0.4653 0.0601 0.6124 ( 1641 PWs) bands (ev): -34.4056 -34.4056 -15.4111 -15.4111 -13.9892 -13.9892 -13.9687 -13.9687 -0.0019 -0.0019 5.7964 5.7964 6.0416 6.0416 6.5156 6.5156 10.3433 10.3433 11.1420 11.1420 11.3406 11.3406 12.0167 12.0167 k = 0.4583 0.0722 0.6124 ( 1637 PWs) bands (ev): -34.4056 -34.4056 -15.4110 -15.4110 -13.9896 -13.9896 -13.9681 -13.9681 -0.0044 -0.0044 5.7789 5.7789 6.0188 6.0188 6.5801 6.5801 10.2474 10.2474 11.2018 11.2018 11.3866 11.3866 12.0180 12.0180 k = 0.4514 0.0842 0.6124 ( 1641 PWs) bands (ev): -34.4056 -34.4056 -15.4110 -15.4110 -13.9900 -13.9900 -13.9675 -13.9675 -0.0070 -0.0070 5.7619 5.7619 5.9970 5.9970 6.6462 6.6462 10.1525 10.1525 11.2587 11.2587 11.4372 11.4372 12.0193 12.0193 k = 0.4444 0.0962 0.6124 ( 1647 PWs) bands (ev): -34.4057 -34.4057 -15.4109 -15.4109 -13.9904 -13.9904 -13.9669 -13.9669 -0.0097 -0.0097 5.7458 5.7458 5.9765 5.9765 6.7126 6.7126 10.0596 10.0596 11.3123 11.3123 11.4915 11.4915 12.0207 12.0207 k = 0.4375 0.1083 0.6124 ( 1650 PWs) bands (ev): -34.4057 -34.4057 -15.4108 -15.4108 -13.9908 -13.9908 -13.9663 -13.9663 -0.0124 -0.0124 5.7308 5.7308 5.9577 5.9577 6.7781 6.7781 9.9699 9.9699 11.3622 11.3622 11.5486 11.5486 12.0221 12.0221 k = 0.4306 0.1203 0.6124 ( 1647 PWs) bands (ev): -34.4057 -34.4057 -15.4108 -15.4108 -13.9912 -13.9912 -13.9657 -13.9657 -0.0150 -0.0150 5.7171 5.7171 5.9406 5.9406 6.8417 6.8417 9.8845 9.8845 11.4082 11.4082 11.6075 11.6075 12.0235 12.0235 k = 0.4236 0.1323 0.6124 ( 1643 PWs) bands (ev): -34.4057 -34.4057 -15.4107 -15.4107 -13.9916 -13.9916 -13.9651 -13.9651 -0.0174 -0.0174 5.7048 5.7048 5.9255 5.9255 6.9022 6.9022 9.8045 9.8045 11.4498 11.4498 11.6673 11.6673 12.0249 12.0249 k = 0.4167 0.1443 0.6124 ( 1649 PWs) bands (ev): -34.4057 -34.4057 -15.4107 -15.4107 -13.9919 -13.9919 -13.9646 -13.9646 -0.0196 -0.0196 5.6939 5.6939 5.9122 5.9122 6.9585 6.9585 9.7313 9.7313 11.4866 11.4866 11.7264 11.7264 12.0264 12.0264 k = 0.4097 0.1564 0.6124 ( 1647 PWs) bands (ev): -34.4057 -34.4057 -15.4106 -15.4106 -13.9922 -13.9922 -13.9642 -13.9642 -0.0216 -0.0216 5.6846 5.6846 5.9009 5.9009 7.0093 7.0093 9.6661 9.6661 11.5184 11.5184 11.7832 11.7832 12.0282 12.0282 k = 0.4028 0.1684 0.6124 ( 1647 PWs) bands (ev): -34.4058 -34.4058 -15.4106 -15.4106 -13.9924 -13.9924 -13.9638 -13.9638 -0.0233 -0.0233 5.6769 5.6769 5.8917 5.8917 7.0532 7.0532 9.6102 9.6102 11.5448 11.5448 11.8352 11.8352 12.0305 12.0305 k = 0.3958 0.1804 0.6124 ( 1649 PWs) bands (ev): -34.4058 -34.4058 -15.4105 -15.4105 -13.9926 -13.9926 -13.9635 -13.9635 -0.0247 -0.0247 5.6708 5.6708 5.8845 5.8845 7.0891 7.0891 9.5650 9.5650 11.5657 11.5657 11.8797 11.8797 12.0338 12.0338 k = 0.3889 0.1925 0.6124 ( 1652 PWs) bands (ev): -34.4058 -34.4058 -15.4105 -15.4105 -13.9928 -13.9928 -13.9633 -13.9633 -0.0257 -0.0257 5.6665 5.6665 5.8793 5.8793 7.1158 7.1158 9.5317 9.5317 11.5808 11.5808 11.9134 11.9134 12.0381 12.0381 k = 0.3819 0.2045 0.6124 ( 1652 PWs) bands (ev): -34.4058 -34.4058 -15.4105 -15.4105 -13.9928 -13.9928 -13.9631 -13.9631 -0.0263 -0.0263 5.6639 5.6639 5.8762 5.8762 7.1322 7.1322 9.5113 9.5113 11.5899 11.5899 11.9338 11.9338 12.0424 12.0424 k = 0.3750 0.2165 0.6124 ( 1666 PWs) bands (ev): -34.4059 -34.4059 -15.4105 -15.4105 -13.9929 -13.9929 -13.9631 -13.9631 -0.0265 -0.0265 5.6630 5.6630 5.8752 5.8752 7.1377 7.1377 9.5044 9.5044 11.5929 11.5929 11.9406 11.9406 12.0444 12.0444 k = 0.3750 0.2165 0.6124 ( 1666 PWs) bands (ev): -34.4059 -34.4059 -15.4105 -15.4105 -13.9929 -13.9929 -13.9631 -13.9631 -0.0265 -0.0265 5.6630 5.6630 5.8752 5.8752 7.1377 7.1377 9.5044 9.5044 11.5929 11.5929 11.9406 11.9406 12.0444 12.0444 k = 0.3681 0.2125 0.6010 ( 1650 PWs) bands (ev): -34.4058 -34.4058 -15.4103 -15.4103 -13.9928 -13.9928 -13.9626 -13.9626 -0.0139 -0.0139 5.6136 5.6136 5.8560 5.8560 7.0987 7.0987 9.6034 9.6034 11.5493 11.5493 11.9362 11.9362 12.0417 12.0417 k = 0.3611 0.2085 0.5897 ( 1650 PWs) bands (ev): -34.4059 -34.4059 -15.4100 -15.4100 -13.9927 -13.9927 -13.9621 -13.9621 -0.0025 -0.0025 5.5461 5.5461 5.8614 5.8614 7.0617 7.0617 9.7050 9.7050 11.5041 11.5041 11.9273 11.9273 12.0370 12.0370 k = 0.3542 0.2045 0.5784 ( 1650 PWs) bands (ev): -34.4059 -34.4059 -15.4098 -15.4098 -13.9926 -13.9926 -13.9614 -13.9614 0.0075 0.0075 5.4735 5.4735 5.8789 5.8789 7.0268 7.0268 9.8094 9.8094 11.4573 11.4573 11.9142 11.9142 12.0303 12.0303 k = 0.3472 0.2005 0.5670 ( 1650 PWs) bands (ev): -34.4060 -34.4060 -15.4095 -15.4095 -13.9926 -13.9926 -13.9607 -13.9607 0.0159 0.0159 5.4021 5.4021 5.9025 5.9025 6.9943 6.9943 9.9163 9.9163 11.4092 11.4092 11.8972 11.8972 12.0220 12.0220 k = 0.3403 0.1965 0.5557 ( 1652 PWs) bands (ev): -34.4061 -34.4061 -15.4091 -15.4091 -13.9925 -13.9925 -13.9598 -13.9598 0.0223 0.0223 5.3346 5.3346 5.9301 5.9301 6.9644 6.9644 10.0257 10.0257 11.3598 11.3598 11.8765 11.8765 12.0119 12.0119 k = 0.3333 0.1925 0.5443 ( 1652 PWs) bands (ev): -34.4062 -34.4062 -15.4087 -15.4087 -13.9924 -13.9924 -13.9589 -13.9589 0.0265 0.0265 5.2725 5.2725 5.9605 5.9605 6.9371 6.9371 10.1374 10.1374 11.3093 11.3093 11.8525 11.8525 12.0002 12.0002 k = 0.3264 0.1884 0.5330 ( 1658 PWs) bands (ev): -34.4063 -34.4063 -15.4083 -15.4083 -13.9923 -13.9923 -13.9579 -13.9579 0.0283 0.0283 5.2166 5.2166 5.9932 5.9932 6.9127 6.9127 10.2512 10.2512 11.2578 11.2578 11.8253 11.8253 11.9867 11.9867 k = 0.3194 0.1844 0.5217 ( 1650 PWs) bands (ev): -34.4063 -34.4063 -15.4079 -15.4079 -13.9922 -13.9922 -13.9569 -13.9569 0.0274 0.0274 5.1675 5.1675 6.0279 6.0279 6.8912 6.8912 10.3668 10.3668 11.2055 11.2055 11.7953 11.7953 11.9713 11.9713 k = 0.3125 0.1804 0.5103 ( 1638 PWs) bands (ev): -34.4063 -34.4063 -15.4074 -15.4074 -13.9920 -13.9920 -13.9558 -13.9558 0.0235 0.0235 5.1257 5.1257 6.0646 6.0646 6.8728 6.8728 10.4838 10.4838 11.1525 11.1525 11.7628 11.7628 11.9539 11.9539 k = 0.3056 0.1764 0.4990 ( 1638 PWs) bands (ev): -34.4064 -34.4064 -15.4069 -15.4069 -13.9917 -13.9917 -13.9547 -13.9547 0.0167 0.0167 5.0915 5.0915 6.1031 6.1031 6.8575 6.8575 10.6016 10.6016 11.0989 11.0989 11.7281 11.7281 11.9343 11.9343 k = 0.2986 0.1724 0.4876 ( 1642 PWs) bands (ev): -34.4066 -34.4066 -15.4063 -15.4063 -13.9913 -13.9913 -13.9535 -13.9535 0.0066 0.0066 5.0651 5.0651 6.1434 6.1434 6.8456 6.8456 10.7194 10.7194 11.0449 11.0449 11.6914 11.6914 11.9124 11.9124 k = 0.2917 0.1684 0.4763 ( 1642 PWs) bands (ev): -34.4067 -34.4067 -15.4057 -15.4057 -13.9908 -13.9908 -13.9523 -13.9523 -0.0068 -0.0068 5.0468 5.0468 6.1853 6.1853 6.8371 6.8371 10.8363 10.8363 10.9909 10.9909 11.6529 11.6529 11.8882 11.8882 k = 0.2847 0.1644 0.4649 ( 1646 PWs) bands (ev): -34.4068 -34.4068 -15.4050 -15.4050 -13.9903 -13.9903 -13.9511 -13.9511 -0.0235 -0.0235 5.0367 5.0367 6.2288 6.2288 6.8321 6.8321 10.9306 10.9306 10.9574 10.9574 11.6128 11.6128 11.8615 11.8615 k = 0.2778 0.1604 0.4536 ( 1638 PWs) bands (ev): -34.4069 -34.4069 -15.4043 -15.4043 -13.9896 -13.9896 -13.9499 -13.9499 -0.0436 -0.0436 5.0349 5.0349 6.2739 6.2739 6.8307 6.8307 10.8803 10.8803 11.0649 11.0649 11.5713 11.5713 11.8324 11.8324 k = 0.2708 0.1564 0.4423 ( 1634 PWs) bands (ev): -34.4070 -34.4070 -15.4036 -15.4036 -13.9889 -13.9889 -13.9487 -13.9487 -0.0669 -0.0669 5.0413 5.0413 6.3205 6.3205 6.8331 6.8331 10.8259 10.8259 11.1714 11.1714 11.5285 11.5285 11.8010 11.8010 k = 0.2639 0.1524 0.4309 ( 1634 PWs) bands (ev): -34.4072 -34.4072 -15.4028 -15.4028 -13.9880 -13.9880 -13.9475 -13.9475 -0.0935 -0.0935 5.0560 5.0560 6.3686 6.3686 6.8393 6.8393 10.7715 10.7715 11.2703 11.2703 11.4845 11.4845 11.7673 11.7673 k = 0.2569 0.1483 0.4196 ( 1634 PWs) bands (ev): -34.4073 -34.4073 -15.4020 -15.4020 -13.9870 -13.9870 -13.9463 -13.9463 -0.1232 -0.1232 5.0788 5.0788 6.4181 6.4181 6.8495 6.8495 10.7173 10.7173 11.3583 11.3583 11.4398 11.4398 11.7318 11.7318 k = 0.2500 0.1443 0.4082 ( 1634 PWs) bands (ev): -34.4075 -34.4075 -15.4011 -15.4011 -13.9859 -13.9859 -13.9452 -13.9452 -0.1557 -0.1557 5.1096 5.1096 6.4688 6.4688 6.8638 6.8638 10.6634 10.6634 11.3913 11.3913 11.4350 11.4350 11.6949 11.6949 k = 0.2431 0.1403 0.3969 ( 1642 PWs) bands (ev): -34.4076 -34.4076 -15.4002 -15.4002 -13.9847 -13.9847 -13.9440 -13.9440 -0.1910 -0.1910 5.1482 5.1482 6.5206 6.5206 6.8823 6.8823 10.6100 10.6100 11.3451 11.3451 11.4898 11.4898 11.6583 11.6583 k = 0.2361 0.1363 0.3856 ( 1640 PWs) bands (ev): -34.4078 -34.4078 -15.3992 -15.3992 -13.9833 -13.9833 -13.9429 -13.9429 -0.2288 -0.2288 5.1945 5.1945 6.5735 6.5735 6.9053 6.9053 10.5572 10.5572 11.2970 11.2970 11.5200 11.5200 11.6266 11.6266 k = 0.2292 0.1323 0.3742 ( 1648 PWs) bands (ev): -34.4080 -34.4080 -15.3983 -15.3983 -13.9819 -13.9819 -13.9418 -13.9418 -0.2688 -0.2688 5.2481 5.2481 6.6273 6.6273 6.9328 6.9328 10.5050 10.5050 11.2477 11.2477 11.5160 11.5160 11.6075 11.6075 k = 0.2222 0.1283 0.3629 ( 1648 PWs) bands (ev): -34.4082 -34.4082 -15.3973 -15.3973 -13.9803 -13.9803 -13.9407 -13.9407 -0.3108 -0.3108 5.3089 5.3089 6.6818 6.6818 6.9651 6.9651 10.4535 10.4535 11.1974 11.1974 11.4841 11.4841 11.5952 11.5952 k = 0.2153 0.1243 0.3515 ( 1646 PWs) bands (ev): -34.4083 -34.4083 -15.3962 -15.3962 -13.9786 -13.9786 -13.9397 -13.9397 -0.3545 -0.3545 5.3764 5.3764 6.7369 6.7369 7.0023 7.0023 10.4028 10.4028 11.1460 11.1460 11.4405 11.4405 11.5755 11.5755 k = 0.2083 0.1203 0.3402 ( 1652 PWs) bands (ev): -34.4086 -34.4086 -15.3951 -15.3951 -13.9769 -13.9769 -13.9387 -13.9387 -0.3996 -0.3996 5.4506 5.4506 6.7926 6.7926 7.0444 7.0444 10.3531 10.3531 11.0934 11.0934 11.3920 11.3920 11.5448 11.5448 k = 0.2014 0.1163 0.3289 ( 1652 PWs) bands (ev): -34.4087 -34.4087 -15.3940 -15.3940 -13.9750 -13.9750 -13.9377 -13.9377 -0.4458 -0.4458 5.5310 5.5310 6.8489 6.8489 7.0914 7.0914 10.3044 10.3044 11.0394 11.0394 11.3405 11.3405 11.5043 11.5043 k = 0.1944 0.1123 0.3175 ( 1652 PWs) bands (ev): -34.4089 -34.4089 -15.3929 -15.3929 -13.9731 -13.9731 -13.9368 -13.9368 -0.4929 -0.4929 5.6174 5.6174 6.9058 6.9058 7.1432 7.1432 10.2567 10.2567 10.9842 10.9842 11.2870 11.2870 11.4564 11.4564 k = 0.1875 0.1083 0.3062 ( 1642 PWs) bands (ev): -34.4091 -34.4091 -15.3918 -15.3918 -13.9710 -13.9710 -13.9359 -13.9359 -0.5405 -0.5405 5.7095 5.7095 6.9638 6.9638 7.1995 7.1995 10.2101 10.2101 10.9275 10.9275 11.2319 11.2319 11.4037 11.4037 k = 0.1806 0.1042 0.2948 ( 1642 PWs) bands (ev): -34.4092 -34.4092 -15.3906 -15.3906 -13.9689 -13.9689 -13.9351 -13.9351 -0.5885 -0.5885 5.8070 5.8070 7.0229 7.0229 7.2600 7.2600 10.1648 10.1648 10.8694 10.8694 11.1754 11.1754 11.3482 11.3482 k = 0.1736 0.1002 0.2835 ( 1642 PWs) bands (ev): -34.4094 -34.4094 -15.3895 -15.3895 -13.9667 -13.9667 -13.9343 -13.9343 -0.6366 -0.6366 5.9095 5.9095 7.0837 7.0837 7.3243 7.3243 10.1206 10.1206 10.8099 10.8099 11.1179 11.1179 11.2916 11.2916 k = 0.1667 0.0962 0.2722 ( 1636 PWs) bands (ev): -34.4096 -34.4096 -15.3883 -15.3883 -13.9645 -13.9645 -13.9335 -13.9335 -0.6845 -0.6845 6.0169 6.0169 7.1464 7.1464 7.3921 7.3921 10.0778 10.0778 10.7492 10.7492 11.0594 11.0594 11.2349 11.2349 k = 0.1597 0.0922 0.2608 ( 1640 PWs) bands (ev): -34.4098 -34.4098 -15.3872 -15.3872 -13.9622 -13.9622 -13.9328 -13.9328 -0.7320 -0.7320 6.1287 6.1287 7.2114 7.2114 7.4630 7.4630 10.0364 10.0364 10.6875 10.6875 11.0000 11.0000 11.1792 11.1792 k = 0.1528 0.0882 0.2495 ( 1632 PWs) bands (ev): -34.4099 -34.4099 -15.3860 -15.3860 -13.9599 -13.9599 -13.9321 -13.9321 -0.7789 -0.7789 6.2446 6.2446 7.2790 7.2790 7.5367 7.5367 9.9964 9.9964 10.6251 10.6251 10.9400 10.9400 11.1248 11.1248 k = 0.1458 0.0842 0.2381 ( 1632 PWs) bands (ev): -34.4101 -34.4101 -15.3849 -15.3849 -13.9576 -13.9576 -13.9314 -13.9314 -0.8250 -0.8250 6.3645 6.3645 7.3493 7.3493 7.6129 7.6129 9.9579 9.9579 10.5623 10.5623 10.8792 10.8792 11.0720 11.0720 k = 0.1389 0.0802 0.2268 ( 1630 PWs) bands (ev): -34.4103 -34.4103 -15.3837 -15.3837 -13.9553 -13.9553 -13.9308 -13.9308 -0.8701 -0.8701 6.4878 6.4878 7.4226 7.4226 7.6914 7.6914 9.9208 9.9208 10.4996 10.4996 10.8179 10.8179 11.0210 11.0210 k = 0.1319 0.0762 0.2155 ( 1630 PWs) bands (ev): -34.4105 -34.4105 -15.3826 -15.3826 -13.9530 -13.9530 -13.9303 -13.9303 -0.9140 -0.9140 6.6143 6.6143 7.4990 7.4990 7.7721 7.7721 9.8854 9.8854 10.4374 10.4374 10.7560 10.7560 10.9717 10.9717 k = 0.1250 0.0722 0.2041 ( 1650 PWs) bands (ev): -34.4107 -34.4107 -15.3815 -15.3815 -13.9507 -13.9507 -13.9298 -13.9298 -0.9565 -0.9565 6.7435 6.7435 7.5787 7.5787 7.8546 7.8546 9.8515 9.8515 10.3761 10.3761 10.6935 10.6935 10.9239 10.9239 k = 0.1181 0.0682 0.1928 ( 1646 PWs) bands (ev): -34.4109 -34.4109 -15.3805 -15.3805 -13.9484 -13.9484 -13.9293 -13.9293 -0.9976 -0.9976 6.8751 6.8751 7.6618 7.6618 7.9389 7.9389 9.8193 9.8193 10.3159 10.3159 10.6305 10.6305 10.8775 10.8775 k = 0.1111 0.0642 0.1814 ( 1642 PWs) bands (ev): -34.4110 -34.4110 -15.3794 -15.3794 -13.9462 -13.9462 -13.9288 -13.9288 -1.0370 -1.0370 7.0085 7.0085 7.7485 7.7485 8.0249 8.0249 9.7887 9.7887 10.2574 10.2574 10.5670 10.5670 10.8320 10.8320 k = 0.1042 0.0601 0.1701 ( 1643 PWs) bands (ev): -34.4112 -34.4112 -15.3784 -15.3784 -13.9440 -13.9440 -13.9284 -13.9284 -1.0747 -1.0747 7.1432 7.1432 7.8388 7.8388 8.1125 8.1125 9.7598 9.7598 10.2006 10.2006 10.5030 10.5030 10.7873 10.7873 k = 0.0972 0.0561 0.1588 ( 1645 PWs) bands (ev): -34.4114 -34.4114 -15.3775 -15.3775 -13.9419 -13.9419 -13.9280 -13.9280 -1.1105 -1.1105 7.2787 7.2787 7.9329 7.9329 8.2015 8.2015 9.7327 9.7327 10.1459 10.1459 10.4385 10.4385 10.7429 10.7429 k = 0.0903 0.0521 0.1474 ( 1647 PWs) bands (ev): -34.4115 -34.4115 -15.3766 -15.3766 -13.9398 -13.9398 -13.9277 -13.9277 -1.1442 -1.1442 7.4141 7.4141 8.0310 8.0310 8.2918 8.2918 9.7073 9.7073 10.0933 10.0933 10.3737 10.3737 10.6984 10.6984 k = 0.0833 0.0481 0.1361 ( 1651 PWs) bands (ev): -34.4117 -34.4117 -15.3757 -15.3757 -13.9379 -13.9379 -13.9274 -13.9274 -1.1759 -1.1759 7.5487 7.5487 8.1331 8.1331 8.3834 8.3834 9.6837 9.6837 10.0430 10.0430 10.3086 10.3086 10.6536 10.6536 k = 0.0764 0.0441 0.1247 ( 1651 PWs) bands (ev): -34.4118 -34.4118 -15.3749 -15.3749 -13.9361 -13.9361 -13.9271 -13.9271 -1.2053 -1.2053 7.6816 7.6816 8.2394 8.2394 8.4763 8.4763 9.6619 9.6619 9.9948 9.9948 10.2433 10.2433 10.6078 10.6078 k = 0.0694 0.0401 0.1134 ( 1655 PWs) bands (ev): -34.4119 -34.4119 -15.3742 -15.3742 -13.9344 -13.9344 -13.9268 -13.9268 -1.2325 -1.2325 7.8117 7.8117 8.3499 8.3499 8.5703 8.5703 9.6419 9.6419 9.9486 9.9486 10.1781 10.1781 10.5606 10.5606 k = 0.0625 0.0361 0.1021 ( 1655 PWs) bands (ev): -34.4120 -34.4120 -15.3735 -15.3735 -13.9328 -13.9328 -13.9266 -13.9266 -1.2573 -1.2573 7.9379 7.9379 8.4645 8.4645 8.6654 8.6654 9.6238 9.6238 9.9041 9.9041 10.1132 10.1132 10.5118 10.5118 k = 0.0556 0.0321 0.0907 ( 1655 PWs) bands (ev): -34.4121 -34.4121 -15.3729 -15.3729 -13.9314 -13.9314 -13.9264 -13.9264 -1.2797 -1.2797 8.0592 8.0592 8.5829 8.5829 8.7615 8.7615 9.6075 9.6075 9.8609 9.8609 10.0492 10.0492 10.4610 10.4610 k = 0.0486 0.0281 0.0794 ( 1655 PWs) bands (ev): -34.4122 -34.4122 -15.3723 -15.3723 -13.9301 -13.9301 -13.9262 -13.9262 -1.2996 -1.2996 8.1744 8.1744 8.7043 8.7043 8.8585 8.8585 9.5931 9.5931 9.8181 9.8181 9.9864 9.9864 10.4083 10.4083 k = 0.0417 0.0241 0.0680 ( 1655 PWs) bands (ev): -34.4123 -34.4123 -15.3719 -15.3719 -13.9289 -13.9289 -13.9261 -13.9261 -1.3169 -1.3169 8.2820 8.2820 8.8277 8.8277 8.9562 8.9562 9.5806 9.5806 9.7752 9.7752 9.9252 9.9252 10.3541 10.3541 k = 0.0347 0.0200 0.0567 ( 1651 PWs) bands (ev): -34.4123 -34.4123 -15.3714 -15.3714 -13.9279 -13.9279 -13.9260 -13.9260 -1.3316 -1.3316 8.3807 8.3807 8.9515 8.9515 9.0543 9.0543 9.5699 9.5699 9.7314 9.7314 9.8657 9.8657 10.2998 10.2998 k = 0.0278 0.0160 0.0454 ( 1651 PWs) bands (ev): -34.4124 -34.4124 -15.3711 -15.3711 -13.9271 -13.9271 -13.9259 -13.9259 -1.3438 -1.3438 8.4683 8.4683 9.0737 9.0737 9.1518 9.1518 9.5611 9.5611 9.6869 9.6869 9.8067 9.8067 10.2477 10.2477 k = 0.0208 0.0120 0.0340 ( 1651 PWs) bands (ev): -34.4124 -34.4124 -15.3708 -15.3708 -13.9265 -13.9265 -13.9258 -13.9258 -1.3532 -1.3532 8.5422 8.5422 9.1917 9.1917 9.2474 9.2474 9.5540 9.5540 9.6426 9.6426 9.7462 9.7462 10.2012 10.2012 k = 0.0139 0.0080 0.0227 ( 1641 PWs) bands (ev): -34.4124 -34.4124 -15.3706 -15.3706 -13.9260 -13.9260 -13.9257 -13.9257 -1.3600 -1.3600 8.5991 8.5991 9.3021 9.3021 9.3377 9.3377 9.5483 9.5483 9.5992 9.5992 9.6821 9.6821 10.1641 10.1641 k = 0.0069 0.0040 0.0113 ( 1639 PWs) bands (ev): -34.4124 -34.4124 -15.3705 -15.3705 -13.9258 -13.9258 -13.9257 -13.9257 -1.3641 -1.3641 8.6354 8.6354 9.4000 9.4000 9.4157 9.4157 9.5418 9.5418 9.5572 9.5572 9.6166 9.6166 10.1403 10.1403 k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): -34.4124 -34.4124 -15.3705 -15.3705 -13.9257 -13.9257 -13.9257 -13.9257 -1.3654 -1.3654 8.6479 8.6479 9.4580 9.4580 9.4580 9.4580 9.5287 9.5287 9.5287 9.5287 9.5806 9.5806 10.1321 10.1321 k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): -34.4124 -34.4124 -15.3705 -15.3705 -13.9257 -13.9257 -13.9257 -13.9257 -1.3654 -1.3654 8.6479 8.6479 9.4580 9.4580 9.4580 9.4580 9.5287 9.5287 9.5287 9.5287 9.5806 9.5806 10.1321 10.1321 k = 0.0114 0.0066 0.0046 ( 1639 PWs) bands (ev): -34.4124 -34.4124 -15.3705 -15.3705 -13.9258 -13.9258 -13.9257 -13.9257 -1.3641 -1.3641 8.6354 8.6354 9.3987 9.3987 9.4168 9.4168 9.5457 9.5457 9.5535 9.5535 9.6161 9.6161 10.1455 10.1455 k = 0.0227 0.0131 0.0093 ( 1642 PWs) bands (ev): -34.4124 -34.4124 -15.3706 -15.3706 -13.9261 -13.9261 -13.9257 -13.9257 -1.3600 -1.3600 8.5990 8.5990 9.2993 9.2993 9.3403 9.3403 9.5617 9.5617 9.5849 9.5849 9.6794 9.6794 10.1845 10.1845 k = 0.0341 0.0197 0.0139 ( 1648 PWs) bands (ev): -34.4124 -34.4124 -15.3708 -15.3708 -13.9266 -13.9266 -13.9257 -13.9257 -1.3532 -1.3532 8.5421 8.5421 9.1884 9.1884 9.2510 9.2510 9.5805 9.5805 9.6098 9.6098 9.7393 9.7393 10.2455 10.2455 k = 0.0455 0.0262 0.0186 ( 1648 PWs) bands (ev): -34.4124 -34.4124 -15.3711 -15.3711 -13.9272 -13.9272 -13.9258 -13.9258 -1.3437 -1.3437 8.4685 8.4685 9.0710 9.0710 9.1548 9.1548 9.6018 9.6018 9.6309 9.6309 9.7928 9.7928 10.3240 10.3240 k = 0.0568 0.0328 0.0232 ( 1654 PWs) bands (ev): -34.4124 -34.4124 -15.3715 -15.3715 -13.9281 -13.9281 -13.9258 -13.9258 -1.3315 -1.3315 8.3815 8.3815 8.9498 8.9498 9.0551 9.0551 9.6248 9.6248 9.6508 9.6508 9.8406 9.8406 10.4155 10.4155 k = 0.0682 0.0394 0.0278 ( 1654 PWs) bands (ev): -34.4123 -34.4123 -15.3719 -15.3719 -13.9291 -13.9291 -13.9259 -13.9259 -1.3166 -1.3166 8.2836 8.2836 8.8271 8.8271 8.9539 8.9539 9.6490 9.6490 9.6713 9.6713 9.8836 9.8836 10.5171 10.5171 k = 0.0795 0.0459 0.0325 ( 1654 PWs) bands (ev): -34.4122 -34.4122 -15.3723 -15.3723 -13.9303 -13.9303 -13.9260 -13.9260 -1.2991 -1.2991 8.1766 8.1766 8.7046 8.7046 8.8525 8.8525 9.6743 9.6743 9.6931 9.6931 9.9221 9.9221 10.6264 10.6264 k = 0.0909 0.0525 0.0371 ( 1648 PWs) bands (ev): -34.4121 -34.4121 -15.3729 -15.3729 -13.9317 -13.9317 -13.9260 -13.9260 -1.2791 -1.2791 8.0617 8.0617 8.5840 8.5840 8.7518 8.7518 9.7010 9.7010 9.7169 9.7169 9.9566 9.9566 10.7421 10.7421 k = 0.1023 0.0590 0.0418 ( 1654 PWs) bands (ev): -34.4120 -34.4120 -15.3735 -15.3735 -13.9333 -13.9333 -13.9261 -13.9261 -1.2565 -1.2565 7.9397 7.9397 8.4664 8.4664 8.6521 8.6521 9.7292 9.7292 9.7429 9.7429 9.9875 9.9875 10.8629 10.8629 k = 0.1136 0.0656 0.0464 ( 1657 PWs) bands (ev): -34.4119 -34.4119 -15.3742 -15.3742 -13.9350 -13.9350 -13.9262 -13.9262 -1.2314 -1.2314 7.8115 7.8115 8.3526 8.3526 8.5540 8.5540 9.7593 9.7593 9.7713 9.7713 10.0153 10.0153 10.9882 10.9882 k = 0.1250 0.0722 0.0510 ( 1654 PWs) bands (ev): -34.4118 -34.4118 -15.3749 -15.3749 -13.9368 -13.9368 -13.9264 -13.9264 -1.2038 -1.2038 7.6781 7.6781 8.2430 8.2430 8.4578 8.4578 9.7914 9.7914 9.8022 9.8022 10.0406 10.0406 11.1172 11.1172 k = 0.1364 0.0787 0.0557 ( 1660 PWs) bands (ev): -34.4117 -34.4117 -15.3757 -15.3757 -13.9388 -13.9388 -13.9265 -13.9265 -1.1739 -1.1739 7.5404 7.5404 8.1379 8.1379 8.3636 8.3636 9.8255 9.8255 9.8355 9.8355 10.0641 10.0641 11.2494 11.2494 k = 0.1477 0.0853 0.0603 ( 1648 PWs) bands (ev): -34.4115 -34.4115 -15.3766 -15.3766 -13.9409 -13.9409 -13.9266 -13.9266 -1.1416 -1.1416 7.3994 7.3994 8.0371 8.0371 8.2715 8.2715 9.8617 9.8617 9.8714 9.8714 10.0864 10.0864 11.3844 11.3844 k = 0.1591 0.0919 0.0649 ( 1642 PWs) bands (ev): -34.4113 -34.4113 -15.3775 -15.3775 -13.9431 -13.9431 -13.9267 -13.9267 -1.1071 -1.1071 7.2559 7.2559 7.9404 7.9404 8.1818 8.1818 9.9000 9.9000 9.9098 9.9098 10.1080 10.1080 11.5217 11.5217 k = 0.1705 0.0984 0.0696 ( 1642 PWs) bands (ev): -34.4112 -34.4112 -15.3784 -15.3784 -13.9454 -13.9454 -13.9269 -13.9269 -1.0705 -1.0705 7.1109 7.1109 7.8477 7.8477 8.0946 8.0946 9.9404 9.9404 9.9506 9.9506 10.1296 10.1296 11.6610 11.6610 k = 0.1818 0.1050 0.0742 ( 1654 PWs) bands (ev): -34.4111 -34.4111 -15.3794 -15.3794 -13.9478 -13.9478 -13.9270 -13.9270 -1.0318 -1.0318 6.9651 6.9651 7.7586 7.7586 8.0098 8.0098 9.9828 9.9828 9.9939 9.9939 10.1516 10.1516 11.8018 11.8018 k = 0.1932 0.1115 0.0789 ( 1654 PWs) bands (ev): -34.4110 -34.4110 -15.3804 -15.3804 -13.9502 -13.9502 -13.9272 -13.9272 -0.9911 -0.9911 6.8191 6.8191 7.6731 7.6731 7.9276 7.9276 10.0269 10.0269 10.0395 10.0395 10.1747 10.1747 11.9440 11.9440 k = 0.2045 0.1181 0.0835 ( 1654 PWs) bands (ev): -34.4108 -34.4108 -15.3815 -15.3815 -13.9527 -13.9527 -13.9274 -13.9274 -0.9486 -0.9486 6.6736 6.6736 7.5911 7.5911 7.8481 7.8481 10.0725 10.0725 10.0873 10.0873 10.1993 10.1993 12.0871 12.0871 k = 0.2159 0.1247 0.0881 ( 1654 PWs) bands (ev): -34.4106 -34.4106 -15.3825 -15.3825 -13.9553 -13.9553 -13.9275 -13.9275 -0.9043 -0.9043 6.5289 6.5289 7.5123 7.5123 7.7712 7.7712 10.1191 10.1191 10.1374 10.1374 10.2264 10.2264 12.2310 12.2310 k = 0.2273 0.1312 0.0928 ( 1642 PWs) bands (ev): -34.4104 -34.4104 -15.3836 -15.3836 -13.9579 -13.9579 -13.9277 -13.9277 -0.8585 -0.8585 6.3856 6.3856 7.4367 7.4367 7.6971 7.6971 10.1659 10.1659 10.1895 10.1895 10.2568 10.2568 12.3751 12.3751 k = 0.2386 0.1378 0.0974 ( 1642 PWs) bands (ev): -34.4102 -34.4102 -15.3847 -15.3847 -13.9605 -13.9605 -13.9278 -13.9278 -0.8112 -0.8112 6.2440 6.2440 7.3643 7.3643 7.6258 7.6258 10.2118 10.2118 10.2436 10.2436 10.2920 10.2920 12.5192 12.5192 k = 0.2500 0.1443 0.1021 ( 1642 PWs) bands (ev): -34.4101 -34.4101 -15.3858 -15.3858 -13.9632 -13.9632 -13.9280 -13.9280 -0.7626 -0.7626 6.1045 6.1045 7.2950 7.2950 7.5573 7.5573 10.2555 10.2555 10.2996 10.2996 10.3332 10.3332 12.6629 12.6629 k = 0.2614 0.1509 0.1067 ( 1642 PWs) bands (ev): -34.4099 -34.4099 -15.3869 -15.3869 -13.9658 -13.9658 -13.9282 -13.9282 -0.7128 -0.7128 5.9675 5.9675 7.2288 7.2288 7.4916 7.4916 10.2970 10.2970 10.3572 10.3572 10.3805 10.3805 12.8058 12.8058 k = 0.2727 0.1575 0.1113 ( 1642 PWs) bands (ev): -34.4097 -34.4097 -15.3880 -15.3880 -13.9684 -13.9684 -13.9283 -13.9283 -0.6622 -0.6622 5.8332 5.8332 7.1656 7.1656 7.4288 7.4288 10.3373 10.3373 10.4164 10.4164 10.4329 10.4329 12.9473 12.9473 k = 0.2841 0.1640 0.1160 ( 1636 PWs) bands (ev): -34.4095 -34.4095 -15.3891 -15.3891 -13.9709 -13.9709 -13.9285 -13.9285 -0.6108 -0.6108 5.7019 5.7019 7.1055 7.1055 7.3690 7.3690 10.3779 10.3779 10.4769 10.4769 10.4890 10.4890 13.0869 13.0869 k = 0.2955 0.1706 0.1206 ( 1637 PWs) bands (ev): -34.4094 -34.4094 -15.3902 -15.3902 -13.9734 -13.9734 -13.9287 -13.9287 -0.5589 -0.5589 5.5740 5.5740 7.0484 7.0484 7.3120 7.3120 10.4200 10.4200 10.5386 10.5386 10.5476 10.5476 13.2233 13.2233 k = 0.3068 0.1771 0.1253 ( 1637 PWs) bands (ev): -34.4092 -34.4092 -15.3913 -15.3913 -13.9759 -13.9759 -13.9288 -13.9288 -0.5067 -0.5067 5.4498 5.4498 6.9944 6.9944 7.2581 7.2581 10.4641 10.4641 10.6011 10.6011 10.6079 10.6079 13.3546 13.3546 k = 0.3182 0.1837 0.1299 ( 1634 PWs) bands (ev): -34.4090 -34.4090 -15.3923 -15.3923 -13.9783 -13.9783 -13.9290 -13.9290 -0.4545 -0.4545 5.3295 5.3295 6.9434 6.9434 7.2071 7.2071 10.5107 10.5107 10.6643 10.6643 10.6693 10.6693 13.4720 13.4720 k = 0.3295 0.1903 0.1345 ( 1634 PWs) bands (ev): -34.4089 -34.4089 -15.3933 -15.3933 -13.9806 -13.9806 -13.9291 -13.9291 -0.4025 -0.4025 5.2136 5.2136 6.8955 6.8955 7.1591 7.1591 10.5600 10.5600 10.7278 10.7278 10.7315 10.7315 13.5144 13.5144 k = 0.3409 0.1968 0.1392 ( 1634 PWs) bands (ev): -34.4087 -34.4087 -15.3943 -15.3943 -13.9828 -13.9828 -13.9293 -13.9293 -0.3512 -0.3512 5.1023 5.1023 6.8506 6.8506 7.1141 7.1141 10.6123 10.6123 10.7912 10.7912 10.7939 10.7939 13.4228 13.4228 k = 0.3523 0.2034 0.1438 ( 1634 PWs) bands (ev): -34.4086 -34.4086 -15.3952 -15.3952 -13.9849 -13.9849 -13.9294 -13.9294 -0.3008 -0.3008 4.9960 4.9960 6.8087 6.8087 7.0722 7.0722 10.6676 10.6676 10.8542 10.8542 10.8561 10.8561 13.2995 13.2995 k = 0.3636 0.2099 0.1485 ( 1640 PWs) bands (ev): -34.4085 -34.4085 -15.3961 -15.3961 -13.9869 -13.9869 -13.9295 -13.9295 -0.2516 -0.2516 4.8951 4.8951 6.7700 6.7700 7.0333 7.0333 10.7261 10.7261 10.9164 10.9164 10.9176 10.9176 13.1705 13.1705 k = 0.3750 0.2165 0.1531 ( 1640 PWs) bands (ev): -34.4083 -34.4083 -15.3969 -15.3969 -13.9888 -13.9888 -13.9296 -13.9296 -0.2041 -0.2041 4.8000 4.8000 6.7343 6.7343 6.9975 6.9975 10.7878 10.7878 10.9772 10.9772 10.9781 10.9781 13.0402 13.0402 k = 0.3864 0.2231 0.1577 ( 1640 PWs) bands (ev): -34.4082 -34.4082 -15.3977 -15.3977 -13.9905 -13.9905 -13.9298 -13.9298 -0.1587 -0.1587 4.7110 4.7110 6.7017 6.7017 6.9647 6.9647 10.8526 10.8526 11.0361 11.0361 11.0370 11.0370 12.9102 12.9102 k = 0.3977 0.2296 0.1624 ( 1646 PWs) bands (ev): -34.4081 -34.4081 -15.3984 -15.3984 -13.9921 -13.9921 -13.9299 -13.9299 -0.1157 -0.1157 4.6287 4.6287 6.6721 6.6721 6.9350 6.9350 10.9206 10.9206 11.0925 11.0925 11.0937 11.0937 12.7814 12.7814 k = 0.4091 0.2362 0.1670 ( 1646 PWs) bands (ev): -34.4080 -34.4080 -15.3990 -15.3990 -13.9935 -13.9935 -13.9299 -13.9299 -0.0757 -0.0757 4.5535 4.5535 6.6457 6.6457 6.9085 6.9085 10.9914 10.9914 11.1459 11.1459 11.1480 11.1480 12.6544 12.6544 k = 0.4205 0.2427 0.1716 ( 1652 PWs) bands (ev): -34.4080 -34.4080 -15.3996 -15.3996 -13.9948 -13.9948 -13.9300 -13.9300 -0.0390 -0.0390 4.4857 4.4857 6.6224 6.6224 6.8850 6.8850 11.0645 11.0645 11.1953 11.1953 11.1996 11.1996 12.5296 12.5296 k = 0.4318 0.2493 0.1763 ( 1652 PWs) bands (ev): -34.4079 -34.4079 -15.4001 -15.4001 -13.9960 -13.9960 -13.9301 -13.9301 -0.0061 -0.0061 4.4259 4.4259 6.6021 6.6021 6.8646 6.8646 11.1385 11.1385 11.2403 11.2403 11.2492 11.2492 12.4075 12.4075 k = 0.4432 0.2559 0.1809 ( 1667 PWs) bands (ev): -34.4079 -34.4079 -15.4005 -15.4005 -13.9969 -13.9969 -13.9302 -13.9302 0.0226 0.0226 4.3745 4.3745 6.5850 6.5850 6.8474 6.8474 11.2096 11.2096 11.2799 11.2799 11.2996 11.2996 12.2884 12.2884 k = 0.4545 0.2624 0.1856 ( 1670 PWs) bands (ev): -34.4079 -34.4079 -15.4009 -15.4009 -13.9977 -13.9977 -13.9302 -13.9302 0.0467 0.0467 4.3318 4.3318 6.5710 6.5710 6.8333 6.8333 11.2690 11.2690 11.3136 11.3136 11.3587 11.3587 12.1728 12.1728 k = 0.4659 0.2690 0.1902 ( 1664 PWs) bands (ev): -34.4078 -34.4078 -15.4012 -15.4012 -13.9983 -13.9983 -13.9303 -13.9303 0.0658 0.0658 4.2981 4.2981 6.5600 6.5600 6.8223 6.8223 11.3098 11.3098 11.3406 11.3406 11.4322 11.4322 12.0616 12.0616 k = 0.4773 0.2756 0.1948 ( 1664 PWs) bands (ev): -34.4078 -34.4078 -15.4014 -15.4014 -13.9988 -13.9988 -13.9303 -13.9303 0.0797 0.0797 4.2739 4.2739 6.5522 6.5522 6.8145 6.8145 11.3355 11.3355 11.3603 11.3603 11.5141 11.5141 11.9564 11.9564 k = 0.4886 0.2821 0.1995 ( 1670 PWs) bands (ev): -34.4078 -34.4078 -15.4015 -15.4015 -13.9991 -13.9991 -13.9303 -13.9303 0.0881 0.0881 4.2593 4.2593 6.5476 6.5476 6.8098 6.8098 11.3500 11.3500 11.3723 11.3723 11.5940 11.5940 11.8636 11.8636 k = 0.5000 0.2887 0.2041 ( 1676 PWs) bands (ev): -34.4078 -34.4078 -15.4016 -15.4016 -13.9992 -13.9992 -13.9303 -13.9303 0.0909 0.0909 4.2544 4.2544 6.5460 6.5460 6.8082 6.8082 11.3548 11.3548 11.3764 11.3764 11.6381 11.6381 11.8153 11.8153 k = 0.5000 0.2887 0.2041 ( 1676 PWs) bands (ev): -34.4078 -34.4078 -15.4016 -15.4016 -13.9992 -13.9992 -13.9303 -13.9303 0.0909 0.0909 4.2544 4.2544 6.5460 6.5460 6.8082 6.8082 11.3548 11.3548 11.3764 11.3764 11.6381 11.6381 11.8153 11.8153 k = 0.5039 0.2774 0.2105 ( 1675 PWs) bands (ev): -34.4078 -34.4078 -15.4016 -15.4016 -13.9991 -13.9991 -13.9304 -13.9304 0.0908 0.0908 4.2562 4.2562 6.5456 6.5456 6.8078 6.8078 11.3494 11.3494 11.3727 11.3727 11.6355 11.6355 11.8281 11.8281 k = 0.5078 0.2661 0.2169 ( 1661 PWs) bands (ev): -34.4077 -34.4077 -15.4016 -15.4016 -13.9991 -13.9991 -13.9306 -13.9306 0.0903 0.0903 4.2615 4.2615 6.5445 6.5445 6.8065 6.8065 11.3294 11.3294 11.3681 11.3681 11.6280 11.6280 11.8636 11.8636 k = 0.5117 0.2548 0.2233 ( 1661 PWs) bands (ev): -34.4077 -34.4077 -15.4017 -15.4017 -13.9990 -13.9990 -13.9309 -13.9309 0.0896 0.0896 4.2704 4.2704 6.5424 6.5424 6.8046 6.8046 11.2968 11.2968 11.3654 11.3654 11.6163 11.6163 11.9160 11.9160 k = 0.5156 0.2436 0.2296 ( 1659 PWs) bands (ev): -34.4077 -34.4077 -15.4018 -15.4018 -13.9989 -13.9989 -13.9314 -13.9314 0.0885 0.0885 4.2828 4.2828 6.5392 6.5392 6.8021 6.8021 11.2576 11.2576 11.3633 11.3633 11.6009 11.6009 11.9804 11.9804 k = 0.5195 0.2323 0.2360 ( 1655 PWs) bands (ev): -34.4076 -34.4076 -15.4020 -15.4020 -13.9988 -13.9988 -13.9320 -13.9320 0.0871 0.0871 4.2987 4.2987 6.5347 6.5347 6.7996 6.7996 11.2151 11.2151 11.3612 11.3612 11.5825 11.5825 12.0533 12.0533 k = 0.5234 0.2210 0.2424 ( 1653 PWs) bands (ev): -34.4076 -34.4076 -15.4021 -15.4021 -13.9987 -13.9987 -13.9327 -13.9327 0.0855 0.0855 4.3181 4.3181 6.5285 6.5285 6.7972 6.7972 11.1709 11.1709 11.3589 11.3589 11.5618 11.5618 12.1324 12.1324 k = 0.5273 0.2097 0.2488 ( 1647 PWs) bands (ev): -34.4075 -34.4075 -15.4024 -15.4024 -13.9985 -13.9985 -13.9335 -13.9335 0.0836 0.0836 4.3408 4.3408 6.5203 6.5203 6.7955 6.7955 11.1256 11.1256 11.3564 11.3564 11.5397 11.5397 12.2161 12.2161 k = 0.5312 0.1985 0.2552 ( 1649 PWs) bands (ev): -34.4074 -34.4074 -15.4026 -15.4026 -13.9983 -13.9983 -13.9345 -13.9345 0.0814 0.0814 4.3670 4.3670 6.5099 6.5099 6.7947 6.7947 11.0790 11.0790 11.3539 11.3539 11.5174 11.5174 12.3031 12.3031 k = 0.5352 0.1872 0.2615 ( 1649 PWs) bands (ev): -34.4074 -34.4074 -15.4029 -15.4029 -13.9981 -13.9981 -13.9355 -13.9355 0.0790 0.0790 4.3965 4.3965 6.4971 6.4971 6.7953 6.7953 11.0308 11.0308 11.3513 11.3513 11.4959 11.4959 12.3921 12.3921 k = 0.5391 0.1759 0.2679 ( 1649 PWs) bands (ev): -34.4073 -34.4073 -15.4031 -15.4031 -13.9978 -13.9978 -13.9367 -13.9367 0.0764 0.0764 4.4292 4.4292 6.4816 6.4816 6.7973 6.7973 10.9804 10.9804 11.3489 11.3489 11.4764 11.4764 12.4816 12.4816 k = 0.5430 0.1646 0.2743 ( 1648 PWs) bands (ev): -34.4073 -34.4073 -15.4035 -15.4035 -13.9976 -13.9976 -13.9379 -13.9379 0.0735 0.0735 4.4652 4.4652 6.4635 6.4635 6.8011 6.8011 10.9273 10.9273 11.3468 11.3468 11.4600 11.4600 12.5699 12.5699 k = 0.5469 0.1534 0.2807 ( 1650 PWs) bands (ev): -34.4072 -34.4072 -15.4038 -15.4038 -13.9973 -13.9973 -13.9393 -13.9393 0.0704 0.0704 4.5042 4.5042 6.4429 6.4429 6.8065 6.8065 10.8709 10.8709 11.3452 11.3452 11.4475 11.4475 12.6546 12.6546 k = 0.5508 0.1421 0.2870 ( 1647 PWs) bands (ev): -34.4071 -34.4071 -15.4041 -15.4041 -13.9970 -13.9970 -13.9406 -13.9406 0.0672 0.0672 4.5462 4.5462 6.4199 6.4199 6.8136 6.8136 10.8112 10.8112 11.3446 11.3446 11.4391 11.4391 12.7322 12.7322 k = 0.5547 0.1308 0.2934 ( 1649 PWs) bands (ev): -34.4070 -34.4070 -15.4045 -15.4045 -13.9967 -13.9967 -13.9421 -13.9421 0.0637 0.0637 4.5912 4.5912 6.3947 6.3947 6.8223 6.8223 10.7481 10.7481 11.3452 11.3452 11.4352 11.4352 12.7981 12.7981 k = 0.5586 0.1195 0.2998 ( 1649 PWs) bands (ev): -34.4069 -34.4069 -15.4049 -15.4049 -13.9963 -13.9963 -13.9436 -13.9436 0.0601 0.0601 4.6389 4.6389 6.3676 6.3676 6.8324 6.8324 10.6818 10.6818 11.3472 11.3472 11.4357 11.4357 12.8465 12.8465 k = 0.5625 0.1083 0.3062 ( 1651 PWs) bands (ev): -34.4069 -34.4069 -15.4053 -15.4053 -13.9960 -13.9960 -13.9451 -13.9451 0.0564 0.0564 4.6894 4.6894 6.3387 6.3387 6.8439 6.8439 10.6128 10.6128 11.3508 11.3508 11.4407 11.4407 12.8718 12.8718 k = 0.5664 0.0970 0.3126 ( 1649 PWs) bands (ev): -34.4068 -34.4068 -15.4057 -15.4057 -13.9957 -13.9957 -13.9467 -13.9467 0.0525 0.0525 4.7425 4.7425 6.3083 6.3083 6.8566 6.8566 10.5416 10.5416 11.3559 11.3559 11.4501 11.4501 12.8716 12.8716 k = 0.5703 0.0857 0.3189 ( 1649 PWs) bands (ev): -34.4067 -34.4067 -15.4061 -15.4061 -13.9953 -13.9953 -13.9482 -13.9482 0.0484 0.0484 4.7980 4.7980 6.2767 6.2767 6.8704 6.8704 10.4685 10.4685 11.3624 11.3624 11.4640 11.4640 12.8481 12.8481 k = 0.5742 0.0744 0.3253 ( 1647 PWs) bands (ev): -34.4066 -34.4066 -15.4065 -15.4065 -13.9950 -13.9950 -13.9498 -13.9498 0.0442 0.0442 4.8558 4.8558 6.2440 6.2440 6.8853 6.8853 10.3942 10.3942 11.3702 11.3702 11.4821 11.4821 12.8067 12.8067 k = 0.5781 0.0631 0.3317 ( 1643 PWs) bands (ev): -34.4065 -34.4065 -15.4069 -15.4069 -13.9946 -13.9946 -13.9513 -13.9513 0.0399 0.0399 4.9158 4.9158 6.2105 6.2105 6.9010 6.9010 10.3191 10.3191 11.3792 11.3792 11.5043 11.5043 12.7532 12.7532 k = 0.5820 0.0519 0.3381 ( 1645 PWs) bands (ev): -34.4064 -34.4064 -15.4073 -15.4073 -13.9943 -13.9943 -13.9528 -13.9528 0.0355 0.0355 4.9778 4.9778 6.1762 6.1762 6.9175 6.9175 10.2438 10.2438 11.3896 11.3896 11.5304 11.5304 12.6918 12.6918 k = 0.5859 0.0406 0.3445 ( 1645 PWs) bands (ev): -34.4063 -34.4063 -15.4077 -15.4077 -13.9940 -13.9940 -13.9543 -13.9543 0.0309 0.0309 5.0415 5.0415 6.1415 6.1415 6.9348 6.9348 10.1688 10.1688 11.4014 11.4014 11.5601 11.5601 12.6259 12.6259 k = 0.5898 0.0293 0.3508 ( 1648 PWs) bands (ev): -34.4063 -34.4063 -15.4081 -15.4081 -13.9937 -13.9937 -13.9556 -13.9556 0.0261 0.0261 5.1069 5.1069 6.1066 6.1066 6.9528 6.9528 10.0944 10.0944 11.4145 11.4145 11.5930 11.5930 12.5576 12.5576 k = 0.5938 0.0180 0.3572 ( 1646 PWs) bands (ev): -34.4062 -34.4062 -15.4085 -15.4085 -13.9935 -13.9935 -13.9569 -13.9569 0.0213 0.0213 5.1737 5.1737 6.0715 6.0715 6.9714 6.9714 10.0211 10.0211 11.4291 11.4291 11.6287 11.6287 12.4883 12.4883 k = 0.5977 0.0068 0.3636 ( 1654 PWs) bands (ev): -34.4062 -34.4062 -15.4088 -15.4088 -13.9932 -13.9932 -13.9582 -13.9582 0.0162 0.0162 5.2416 5.2416 6.0365 6.0365 6.9905 6.9905 9.9491 9.9491 11.4451 11.4451 11.6670 11.6670 12.4194 12.4194 k = 0.6016-0.0045 0.3700 ( 1652 PWs) bands (ev): -34.4061 -34.4061 -15.4091 -15.4091 -13.9931 -13.9931 -13.9593 -13.9593 0.0109 0.0109 5.3102 5.3102 6.0020 6.0020 7.0102 7.0102 9.8789 9.8789 11.4626 11.4626 11.7075 11.7075 12.3516 12.3516 k = 0.6055-0.0158 0.3764 ( 1652 PWs) bands (ev): -34.4060 -34.4060 -15.4095 -15.4095 -13.9929 -13.9929 -13.9602 -13.9602 0.0054 0.0054 5.3791 5.3791 5.9683 5.9683 7.0304 7.0304 9.8106 9.8106 11.4815 11.4815 11.7498 11.7498 12.2858 12.2858 k = 0.6094-0.0271 0.3827 ( 1652 PWs) bands (ev): -34.4060 -34.4060 -15.4097 -15.4097 -13.9928 -13.9928 -13.9611 -13.9611 -0.0003 -0.0003 5.4476 5.4476 5.9361 5.9361 7.0510 7.0510 9.7445 9.7445 11.5017 11.5017 11.7934 11.7934 12.2228 12.2228 k = 0.6133-0.0383 0.3891 ( 1654 PWs) bands (ev): -34.4059 -34.4059 -15.4100 -15.4100 -13.9928 -13.9928 -13.9618 -13.9618 -0.0063 -0.0063 5.5144 5.5144 5.9066 5.9066 7.0721 7.0721 9.6807 9.6807 11.5232 11.5232 11.8378 11.8378 12.1635 12.1635 k = 0.6172-0.0496 0.3955 ( 1654 PWs) bands (ev): -34.4059 -34.4059 -15.4102 -15.4102 -13.9928 -13.9928 -13.9624 -13.9624 -0.0127 -0.0127 5.5770 5.5770 5.8821 5.8821 7.0936 7.0936 9.6194 9.6194 11.5457 11.5457 11.8815 11.8815 12.1094 12.1094 k = 0.6211-0.0609 0.4019 ( 1656 PWs) bands (ev): -34.4058 -34.4058 -15.4104 -15.4104 -13.9928 -13.9928 -13.9628 -13.9628 -0.0194 -0.0194 5.6299 5.6299 5.8683 5.8683 7.1155 7.1155 9.5606 9.5606 11.5690 11.5690 11.9207 11.9207 12.0647 12.0647 k = 0.6250-0.0722 0.4082 ( 1666 PWs) bands (ev): -34.4059 -34.4059 -15.4105 -15.4105 -13.9929 -13.9929 -13.9631 -13.9631 -0.0265 -0.0265 5.6630 5.6630 5.8752 5.8752 7.1377 7.1377 9.5044 9.5044 11.5929 11.5929 11.9406 11.9406 12.0444 12.0444 k = 0.6250-0.0722 0.4082 ( 1666 PWs) bands (ev): -34.4059 -34.4059 -15.4105 -15.4105 -13.9929 -13.9929 -13.9631 -13.9631 -0.0265 -0.0265 5.6630 5.6630 5.8752 5.8752 7.1377 7.1377 9.5044 9.5044 11.5929 11.5929 11.9406 11.9406 12.0444 12.0444 k = 0.6181-0.0682 0.4196 ( 1652 PWs) bands (ev): -34.4058 -34.4058 -15.4105 -15.4105 -13.9928 -13.9928 -13.9631 -13.9631 -0.0263 -0.0263 5.6639 5.6639 5.8762 5.8762 7.1322 7.1322 9.5113 9.5113 11.5899 11.5899 11.9338 11.9338 12.0424 12.0424 k = 0.6111-0.0642 0.4309 ( 1652 PWs) bands (ev): -34.4058 -34.4058 -15.4105 -15.4105 -13.9928 -13.9928 -13.9633 -13.9633 -0.0257 -0.0257 5.6665 5.6665 5.8793 5.8793 7.1158 7.1158 9.5317 9.5317 11.5808 11.5808 11.9134 11.9134 12.0381 12.0381 k = 0.6042-0.0601 0.4423 ( 1649 PWs) bands (ev): -34.4058 -34.4058 -15.4105 -15.4105 -13.9926 -13.9926 -13.9635 -13.9635 -0.0247 -0.0247 5.6708 5.6708 5.8845 5.8845 7.0891 7.0891 9.5650 9.5650 11.5657 11.5657 11.8797 11.8797 12.0338 12.0338 k = 0.5972-0.0561 0.4536 ( 1647 PWs) bands (ev): -34.4058 -34.4058 -15.4106 -15.4106 -13.9924 -13.9924 -13.9638 -13.9638 -0.0233 -0.0233 5.6769 5.6769 5.8917 5.8917 7.0532 7.0532 9.6102 9.6102 11.5448 11.5448 11.8352 11.8352 12.0305 12.0305 k = 0.5903-0.0521 0.4649 ( 1647 PWs) bands (ev): -34.4057 -34.4057 -15.4106 -15.4106 -13.9922 -13.9922 -13.9642 -13.9642 -0.0216 -0.0216 5.6846 5.6846 5.9009 5.9009 7.0093 7.0093 9.6661 9.6661 11.5184 11.5184 11.7832 11.7832 12.0282 12.0282 k = 0.5833-0.0481 0.4763 ( 1649 PWs) bands (ev): -34.4057 -34.4057 -15.4107 -15.4107 -13.9919 -13.9919 -13.9646 -13.9646 -0.0196 -0.0196 5.6939 5.6939 5.9122 5.9122 6.9585 6.9585 9.7313 9.7313 11.4866 11.4866 11.7264 11.7264 12.0264 12.0264 k = 0.5764-0.0441 0.4876 ( 1643 PWs) bands (ev): -34.4057 -34.4057 -15.4107 -15.4107 -13.9916 -13.9916 -13.9651 -13.9651 -0.0174 -0.0174 5.7048 5.7048 5.9254 5.9254 6.9022 6.9022 9.8045 9.8045 11.4498 11.4498 11.6673 11.6673 12.0249 12.0249 k = 0.5694-0.0401 0.4990 ( 1647 PWs) bands (ev): -34.4057 -34.4057 -15.4108 -15.4108 -13.9912 -13.9912 -13.9657 -13.9657 -0.0150 -0.0150 5.7171 5.7171 5.9406 5.9406 6.8417 6.8417 9.8845 9.8845 11.4082 11.4082 11.6075 11.6075 12.0235 12.0235 k = 0.5625-0.0361 0.5103 ( 1650 PWs) bands (ev): -34.4057 -34.4057 -15.4108 -15.4108 -13.9908 -13.9908 -13.9663 -13.9663 -0.0124 -0.0124 5.7308 5.7308 5.9577 5.9577 6.7781 6.7781 9.9699 9.9699 11.3622 11.3622 11.5486 11.5486 12.0221 12.0221 k = 0.5556-0.0321 0.5217 ( 1647 PWs) bands (ev): -34.4057 -34.4057 -15.4109 -15.4109 -13.9904 -13.9904 -13.9669 -13.9669 -0.0097 -0.0097 5.7458 5.7458 5.9765 5.9765 6.7126 6.7126 10.0596 10.0596 11.3123 11.3123 11.4915 11.4915 12.0207 12.0207 k = 0.5486-0.0281 0.5330 ( 1641 PWs) bands (ev): -34.4056 -34.4056 -15.4110 -15.4110 -13.9900 -13.9900 -13.9675 -13.9675 -0.0070 -0.0070 5.7619 5.7619 5.9970 5.9970 6.6462 6.6462 10.1525 10.1525 11.2587 11.2587 11.4372 11.4372 12.0193 12.0193 k = 0.5417-0.0241 0.5443 ( 1637 PWs) bands (ev): -34.4056 -34.4056 -15.4110 -15.4110 -13.9896 -13.9896 -13.9681 -13.9681 -0.0044 -0.0044 5.7789 5.7789 6.0188 6.0188 6.5801 6.5801 10.2474 10.2474 11.2018 11.2018 11.3866 11.3866 12.0180 12.0180 k = 0.5347-0.0200 0.5557 ( 1641 PWs) bands (ev): -34.4056 -34.4056 -15.4111 -15.4111 -13.9892 -13.9892 -13.9687 -13.9687 -0.0019 -0.0019 5.7964 5.7964 6.0416 6.0416 6.5156 6.5156 10.3433 10.3433 11.1420 11.1420 11.3406 11.3406 12.0167 12.0167 k = 0.5278-0.0160 0.5670 ( 1638 PWs) bands (ev): -34.4056 -34.4056 -15.4111 -15.4111 -13.9889 -13.9889 -13.9692 -13.9692 0.0003 0.0003 5.8142 5.8142 6.0648 6.0648 6.4541 6.4541 10.4388 10.4388 11.0795 11.0795 11.2999 11.2999 12.0155 12.0155 k = 0.5208-0.0120 0.5784 ( 1638 PWs) bands (ev): -34.4056 -34.4056 -15.4112 -15.4112 -13.9886 -13.9886 -13.9697 -13.9697 0.0022 0.0022 5.8313 5.8313 6.0871 6.0871 6.3981 6.3981 10.5323 10.5323 11.0148 11.0148 11.2656 11.2656 12.0145 12.0145 k = 0.5139-0.0080 0.5897 ( 1638 PWs) bands (ev): -34.4056 -34.4056 -15.4112 -15.4112 -13.9883 -13.9883 -13.9700 -13.9700 0.0036 0.0036 5.8466 5.8466 6.1063 6.1063 6.3514 6.3514 10.6215 10.6215 10.9489 10.9489 11.2389 11.2389 12.0137 12.0137 k = 0.5069-0.0040 0.6010 ( 1638 PWs) bands (ev): -34.4056 -34.4056 -15.4112 -15.4112 -13.9882 -13.9882 -13.9702 -13.9702 0.0046 0.0046 5.8581 5.8581 6.1189 6.1189 6.3198 6.3198 10.7007 10.7007 10.8857 10.8857 11.2213 11.2213 12.0132 12.0132 k = 0.5000-0.0000 0.6124 ( 1628 PWs) bands (ev): -34.4055 -34.4055 -15.4113 -15.4113 -13.9881 -13.9881 -13.9703 -13.9703 0.0049 0.0049 5.8627 5.8627 6.1226 6.1226 6.3089 6.3089 10.7436 10.7436 10.8488 10.8488 11.2149 11.2149 12.0130 12.0130 k = 0.5000-0.0000 0.6124 ( 1628 PWs) bands (ev): -34.4055 -34.4055 -15.4113 -15.4113 -13.9881 -13.9881 -13.9703 -13.9703 0.0049 0.0049 5.8627 5.8627 6.1226 6.1226 6.3089 6.3089 10.7436 10.7436 10.8488 10.8488 11.2149 11.2149 12.0130 12.0130 k = 0.5000 0.0080 0.6010 ( 1636 PWs) bands (ev): -34.4056 -34.4056 -15.4112 -15.4112 -13.9882 -13.9882 -13.9702 -13.9702 0.0051 0.0051 5.8555 5.8555 6.1148 6.1148 6.3228 6.3228 10.7396 10.7396 10.8436 10.8436 11.2285 11.2285 12.0134 12.0134 k = 0.5000 0.0160 0.5897 ( 1636 PWs) bands (ev): -34.4056 -34.4056 -15.4112 -15.4112 -13.9883 -13.9883 -13.9699 -13.9699 0.0056 0.0056 5.8335 5.8335 6.0989 6.0989 6.3570 6.3570 10.7273 10.7273 10.8319 10.8319 11.2656 11.2656 12.0147 12.0147 k = 0.5000 0.0241 0.5784 ( 1638 PWs) bands (ev): -34.4056 -34.4056 -15.4111 -15.4111 -13.9885 -13.9885 -13.9694 -13.9694 0.0064 0.0064 5.7974 5.7974 6.0854 6.0854 6.4008 6.4008 10.7068 10.7068 10.8206 10.8206 11.3189 11.3189 12.0176 12.0176 k = 0.5000 0.0321 0.5670 ( 1638 PWs) bands (ev): -34.4056 -34.4056 -15.4109 -15.4109 -13.9888 -13.9888 -13.9688 -13.9688 0.0075 0.0075 5.7492 5.7492 6.0782 6.0782 6.4477 6.4477 10.6811 10.6811 10.8125 10.8125 11.3814 11.3814 12.0229 12.0229 k = 0.5000 0.0401 0.5557 ( 1636 PWs) bands (ev): -34.4057 -34.4057 -15.4108 -15.4108 -13.9892 -13.9892 -13.9680 -13.9680 0.0090 0.0090 5.6923 5.6923 6.0772 6.0772 6.4948 6.4948 10.6544 10.6544 10.8074 10.8074 11.4478 11.4478 12.0322 12.0322 k = 0.5000 0.0481 0.5443 ( 1644 PWs) bands (ev): -34.4057 -34.4057 -15.4106 -15.4106 -13.9895 -13.9895 -13.9670 -13.9670 0.0107 0.0107 5.6296 5.6296 6.0812 6.0812 6.5402 6.5402 10.6298 10.6298 10.8042 10.8042 11.5134 11.5134 12.0480 12.0480 k = 0.5000 0.0561 0.5330 ( 1642 PWs) bands (ev): -34.4058 -34.4058 -15.4103 -15.4103 -13.9899 -13.9899 -13.9659 -13.9659 0.0128 0.0128 5.5632 5.5632 6.0890 6.0890 6.5831 6.5831 10.6095 10.6095 10.8024 10.8024 11.5734 11.5734 12.0735 12.0735 k = 0.5000 0.0642 0.5217 ( 1642 PWs) bands (ev): -34.4058 -34.4058 -15.4101 -15.4101 -13.9904 -13.9904 -13.9648 -13.9648 0.0151 0.0151 5.4945 5.4945 6.0999 6.0999 6.6226 6.6226 10.5948 10.5948 10.8016 10.8016 11.6233 11.6233 12.1122 12.1122 k = 0.5000 0.0722 0.5103 ( 1648 PWs) bands (ev): -34.4059 -34.4059 -15.4098 -15.4098 -13.9908 -13.9908 -13.9635 -13.9635 0.0176 0.0176 5.4247 5.4247 6.1134 6.1134 6.6583 6.6583 10.5865 10.5865 10.8018 10.8018 11.6600 11.6600 12.1665 12.1665 k = 0.5000 0.0802 0.4990 ( 1648 PWs) bands (ev): -34.4060 -34.4060 -15.4095 -15.4095 -13.9913 -13.9913 -13.9621 -13.9621 0.0204 0.0204 5.3543 5.3543 6.1290 6.1290 6.6901 6.6901 10.5849 10.5849 10.8029 10.8029 11.6832 11.6832 12.2359 12.2359 k = 0.5000 0.0882 0.4876 ( 1648 PWs) bands (ev): -34.4061 -34.4061 -15.4091 -15.4091 -13.9918 -13.9918 -13.9606 -13.9606 0.0234 0.0234 5.2841 5.2841 6.1465 6.1465 6.7178 6.7178 10.5902 10.5902 10.8050 10.8050 11.6950 11.6950 12.3181 12.3181 k = 0.5000 0.0962 0.4763 ( 1652 PWs) bands (ev): -34.4062 -34.4062 -15.4087 -15.4087 -13.9922 -13.9922 -13.9591 -13.9591 0.0266 0.0266 5.2144 5.2144 6.1656 6.1656 6.7413 6.7413 10.6024 10.6024 10.8083 10.8083 11.6981 11.6981 12.4098 12.4098 k = 0.5000 0.1042 0.4649 ( 1650 PWs) bands (ev): -34.4062 -34.4062 -15.4084 -15.4084 -13.9927 -13.9927 -13.9575 -13.9575 0.0299 0.0299 5.1456 5.1456 6.1861 6.1861 6.7608 6.7608 10.6212 10.6212 10.8129 10.8129 11.6951 11.6951 12.5081 12.5081 k = 0.5000 0.1123 0.4536 ( 1650 PWs) bands (ev): -34.4063 -34.4063 -15.4080 -15.4080 -13.9932 -13.9932 -13.9559 -13.9559 0.0334 0.0334 5.0780 5.0780 6.2079 6.2079 6.7765 6.7765 10.6462 10.6462 10.8190 10.8190 11.6877 11.6877 12.6108 12.6108 k = 0.5000 0.1203 0.4423 ( 1648 PWs) bands (ev): -34.4064 -34.4064 -15.4076 -15.4076 -13.9936 -13.9936 -13.9543 -13.9543 0.0370 0.0370 5.0119 5.0119 6.2307 6.2307 6.7885 6.7885 10.6770 10.6770 10.8267 10.8267 11.6773 11.6773 12.7161 12.7161 k = 0.5000 0.1283 0.4309 ( 1644 PWs) bands (ev): -34.4064 -34.4064 -15.4071 -15.4071 -13.9941 -13.9941 -13.9526 -13.9526 0.0406 0.0406 4.9475 4.9475 6.2544 6.2544 6.7973 6.7973 10.7128 10.7128 10.8364 10.8364 11.6650 11.6650 12.8193 12.8193 k = 0.5000 0.1363 0.4196 ( 1642 PWs) bands (ev): -34.4065 -34.4065 -15.4067 -15.4067 -13.9945 -13.9945 -13.9509 -13.9509 0.0444 0.0444 4.8851 4.8851 6.2786 6.2786 6.8032 6.8032 10.7527 10.7527 10.8486 10.8486 11.6513 11.6513 12.8718 12.8718 k = 0.5000 0.1443 0.4082 ( 1644 PWs) bands (ev): -34.4066 -34.4066 -15.4063 -15.4063 -13.9949 -13.9949 -13.9492 -13.9492 0.0481 0.0481 4.8248 4.8248 6.3032 6.3032 6.8065 6.8065 10.7947 10.7947 10.8645 10.8645 11.6369 11.6369 12.8901 12.8901 k = 0.5000 0.1524 0.3969 ( 1640 PWs) bands (ev): -34.4067 -34.4067 -15.4059 -15.4059 -13.9954 -13.9954 -13.9476 -13.9476 0.0519 0.0519 4.7668 4.7668 6.3280 6.3280 6.8077 6.8077 10.8348 10.8348 10.8877 10.8877 11.6222 11.6222 12.8945 12.8945 k = 0.5000 0.1604 0.3856 ( 1644 PWs) bands (ev): -34.4068 -34.4068 -15.4055 -15.4055 -13.9957 -13.9957 -13.9459 -13.9459 0.0556 0.0556 4.7113 4.7113 6.3526 6.3526 6.8073 6.8073 10.8669 10.8669 10.9235 10.9235 11.6076 11.6076 12.8828 12.8828 k = 0.5000 0.1684 0.3742 ( 1648 PWs) bands (ev): -34.4069 -34.4069 -15.4050 -15.4050 -13.9961 -13.9961 -13.9443 -13.9443 0.0592 0.0592 4.6585 4.6585 6.3767 6.3767 6.8057 6.8057 10.8920 10.8920 10.9702 10.9702 11.5934 11.5934 12.8532 12.8532 k = 0.5000 0.1764 0.3629 ( 1652 PWs) bands (ev): -34.4070 -34.4070 -15.4046 -15.4046 -13.9965 -13.9965 -13.9427 -13.9427 0.0628 0.0628 4.6084 4.6084 6.4002 6.4002 6.8033 6.8033 10.9156 10.9156 11.0215 11.0215 11.5801 11.5801 12.8059 12.8059 k = 0.5000 0.1844 0.3515 ( 1652 PWs) bands (ev): -34.4071 -34.4071 -15.4043 -15.4043 -13.9968 -13.9968 -13.9412 -13.9412 0.0663 0.0663 4.5613 4.5613 6.4225 6.4225 6.8006 6.8006 10.9401 10.9401 11.0741 11.0741 11.5680 11.5680 12.7432 12.7432 k = 0.5000 0.1925 0.3402 ( 1648 PWs) bands (ev): -34.4072 -34.4072 -15.4039 -15.4039 -13.9972 -13.9972 -13.9397 -13.9397 0.0696 0.0696 4.5171 4.5171 6.4435 6.4435 6.7978 6.7978 10.9664 10.9664 11.1260 11.1260 11.5576 11.5576 12.6688 12.6688 k = 0.5000 0.2005 0.3289 ( 1650 PWs) bands (ev): -34.4072 -34.4072 -15.4035 -15.4035 -13.9975 -13.9975 -13.9383 -13.9383 0.0727 0.0727 4.4761 4.4761 6.4629 6.4629 6.7955 6.7955 10.9949 10.9949 11.1757 11.1757 11.5495 11.5495 12.5862 12.5862 k = 0.5000 0.2085 0.3175 ( 1646 PWs) bands (ev): -34.4073 -34.4073 -15.4032 -15.4032 -13.9977 -13.9977 -13.9370 -13.9370 0.0757 0.0757 4.4384 4.4384 6.4803 6.4803 6.7939 6.7939 11.0257 11.0257 11.2217 11.2217 11.5443 11.5443 12.4986 12.4986 k = 0.5000 0.2165 0.3062 ( 1644 PWs) bands (ev): -34.4073 -34.4073 -15.4029 -15.4029 -13.9980 -13.9980 -13.9358 -13.9358 0.0784 0.0784 4.4040 4.4040 6.4955 6.4955 6.7932 6.7932 11.0591 11.0591 11.2624 11.2624 11.5431 11.5431 12.4088 12.4088 k = 0.5000 0.2245 0.2948 ( 1644 PWs) bands (ev): -34.4074 -34.4074 -15.4026 -15.4026 -13.9982 -13.9982 -13.9347 -13.9347 0.0810 0.0810 4.3730 4.3730 6.5084 6.5084 6.7935 6.7935 11.0948 11.0948 11.2964 11.2964 11.5465 11.5465 12.3187 12.3187 k = 0.5000 0.2325 0.2835 ( 1654 PWs) bands (ev): -34.4075 -34.4075 -15.4024 -15.4024 -13.9984 -13.9984 -13.9337 -13.9337 0.0832 0.0832 4.3454 4.3454 6.5191 6.5191 6.7947 6.7947 11.1328 11.1328 11.3225 11.3225 11.5551 11.5551 12.2300 12.2300 k = 0.5000 0.2406 0.2722 ( 1656 PWs) bands (ev): -34.4076 -34.4076 -15.4022 -15.4022 -13.9986 -13.9986 -13.9328 -13.9328 0.0852 0.0852 4.3214 4.3214 6.5275 6.5275 6.7967 6.7967 11.1727 11.1727 11.3409 11.3409 11.5682 11.5682 12.1442 12.1442 k = 0.5000 0.2486 0.2608 ( 1656 PWs) bands (ev): -34.4076 -34.4076 -15.4020 -15.4020 -13.9988 -13.9988 -13.9321 -13.9321 0.0869 0.0869 4.3010 4.3010 6.5340 6.5340 6.7992 6.7992 11.2139 11.2139 11.3527 11.3527 11.5841 11.5841 12.0628 12.0628 k = 0.5000 0.2566 0.2495 ( 1656 PWs) bands (ev): -34.4077 -34.4077 -15.4018 -15.4018 -13.9989 -13.9989 -13.9314 -13.9314 0.0884 0.0884 4.2843 4.2843 6.5388 6.5388 6.8018 6.8018 11.2552 11.2552 11.3599 11.3599 11.6005 11.6005 11.9875 11.9875 k = 0.5000 0.2646 0.2381 ( 1658 PWs) bands (ev): -34.4077 -34.4077 -15.4017 -15.4017 -13.9990 -13.9990 -13.9310 -13.9310 0.0895 0.0895 4.2712 4.2712 6.5422 6.5422 6.8044 6.8044 11.2945 11.2945 11.3643 11.3643 11.6155 11.6155 11.9207 11.9207 k = 0.5000 0.2726 0.2268 ( 1660 PWs) bands (ev): -34.4077 -34.4077 -15.4016 -15.4016 -13.9991 -13.9991 -13.9306 -13.9306 0.0903 0.0903 4.2619 4.2619 6.5444 6.5444 6.8064 6.8064 11.3280 11.3280 11.3677 11.3677 11.6275 11.6275 11.8660 11.8660 k = 0.5000 0.2807 0.2155 ( 1672 PWs) bands (ev): -34.4078 -34.4078 -15.4016 -15.4016 -13.9991 -13.9991 -13.9304 -13.9304 0.0908 0.0908 4.2563 4.2563 6.5456 6.5456 6.8077 6.8077 11.3491 11.3491 11.3725 11.3725 11.6353 11.6353 11.8288 11.8288 k = 0.5000 0.2887 0.2041 ( 1676 PWs) bands (ev): -34.4078 -34.4078 -15.4016 -15.4016 -13.9992 -13.9992 -13.9303 -13.9303 0.0909 0.0909 4.2544 4.2544 6.5460 6.5460 6.8082 6.8082 11.3548 11.3548 11.3764 11.3764 11.6381 11.6381 11.8153 11.8153 k = 0.5000 0.2887 0.2041 ( 1676 PWs) bands (ev): -34.4078 -34.4078 -15.4016 -15.4016 -13.9992 -13.9992 -13.9303 -13.9303 0.0909 0.0909 4.2544 4.2544 6.5460 6.5460 6.8082 6.8082 11.3548 11.3548 11.3764 11.3764 11.6381 11.6381 11.8153 11.8153 k = 0.4961 0.2864 0.2169 ( 1675 PWs) bands (ev): -34.4078 -34.4078 -15.4016 -15.4016 -13.9991 -13.9991 -13.9304 -13.9304 0.0908 0.0908 4.2562 4.2562 6.5456 6.5456 6.8078 6.8078 11.3494 11.3494 11.3727 11.3727 11.6355 11.6355 11.8281 11.8281 k = 0.4922 0.2842 0.2296 ( 1661 PWs) bands (ev): -34.4077 -34.4077 -15.4016 -15.4016 -13.9991 -13.9991 -13.9306 -13.9306 0.0903 0.0903 4.2615 4.2615 6.5445 6.5445 6.8065 6.8065 11.3294 11.3294 11.3681 11.3681 11.6280 11.6280 11.8636 11.8636 k = 0.4883 0.2819 0.2424 ( 1661 PWs) bands (ev): -34.4077 -34.4077 -15.4017 -15.4017 -13.9990 -13.9990 -13.9309 -13.9309 0.0896 0.0896 4.2704 4.2704 6.5424 6.5424 6.8046 6.8046 11.2968 11.2968 11.3654 11.3654 11.6163 11.6163 11.9160 11.9160 k = 0.4844 0.2797 0.2552 ( 1659 PWs) bands (ev): -34.4077 -34.4077 -15.4018 -15.4018 -13.9989 -13.9989 -13.9314 -13.9314 0.0885 0.0885 4.2828 4.2828 6.5392 6.5392 6.8021 6.8021 11.2576 11.2576 11.3633 11.3633 11.6009 11.6009 11.9804 11.9804 k = 0.4805 0.2774 0.2679 ( 1655 PWs) bands (ev): -34.4076 -34.4076 -15.4020 -15.4020 -13.9988 -13.9988 -13.9320 -13.9320 0.0871 0.0871 4.2987 4.2987 6.5347 6.5347 6.7996 6.7996 11.2151 11.2151 11.3612 11.3612 11.5825 11.5825 12.0533 12.0533 k = 0.4766 0.2751 0.2807 ( 1653 PWs) bands (ev): -34.4076 -34.4076 -15.4021 -15.4021 -13.9987 -13.9987 -13.9327 -13.9327 0.0855 0.0855 4.3181 4.3181 6.5285 6.5285 6.7972 6.7972 11.1709 11.1709 11.3589 11.3589 11.5618 11.5618 12.1324 12.1324 k = 0.4727 0.2729 0.2934 ( 1647 PWs) bands (ev): -34.4075 -34.4075 -15.4024 -15.4024 -13.9985 -13.9985 -13.9335 -13.9335 0.0836 0.0836 4.3408 4.3408 6.5203 6.5203 6.7955 6.7955 11.1256 11.1256 11.3564 11.3564 11.5397 11.5397 12.2161 12.2161 k = 0.4688 0.2706 0.3062 ( 1649 PWs) bands (ev): -34.4074 -34.4074 -15.4026 -15.4026 -13.9983 -13.9983 -13.9345 -13.9345 0.0814 0.0814 4.3670 4.3670 6.5099 6.5099 6.7947 6.7947 11.0790 11.0790 11.3539 11.3539 11.5174 11.5174 12.3031 12.3031 k = 0.4648 0.2684 0.3189 ( 1649 PWs) bands (ev): -34.4074 -34.4074 -15.4029 -15.4029 -13.9981 -13.9981 -13.9355 -13.9355 0.0790 0.0790 4.3965 4.3965 6.4971 6.4971 6.7953 6.7953 11.0308 11.0308 11.3513 11.3513 11.4959 11.4959 12.3921 12.3921 k = 0.4609 0.2661 0.3317 ( 1649 PWs) bands (ev): -34.4073 -34.4073 -15.4031 -15.4031 -13.9978 -13.9978 -13.9367 -13.9367 0.0764 0.0764 4.4292 4.4292 6.4816 6.4816 6.7973 6.7973 10.9804 10.9804 11.3489 11.3489 11.4764 11.4764 12.4816 12.4816 k = 0.4570 0.2639 0.3445 ( 1648 PWs) bands (ev): -34.4073 -34.4073 -15.4035 -15.4035 -13.9976 -13.9976 -13.9379 -13.9379 0.0735 0.0735 4.4652 4.4652 6.4635 6.4635 6.8011 6.8011 10.9273 10.9273 11.3468 11.3468 11.4600 11.4600 12.5699 12.5699 k = 0.4531 0.2616 0.3572 ( 1650 PWs) bands (ev): -34.4072 -34.4072 -15.4038 -15.4038 -13.9973 -13.9973 -13.9393 -13.9393 0.0704 0.0704 4.5042 4.5042 6.4429 6.4429 6.8065 6.8065 10.8709 10.8709 11.3452 11.3452 11.4475 11.4475 12.6546 12.6546 k = 0.4492 0.2594 0.3700 ( 1647 PWs) bands (ev): -34.4071 -34.4071 -15.4041 -15.4041 -13.9970 -13.9970 -13.9406 -13.9406 0.0672 0.0672 4.5462 4.5462 6.4199 6.4199 6.8136 6.8136 10.8112 10.8112 11.3446 11.3446 11.4391 11.4391 12.7322 12.7322 k = 0.4453 0.2571 0.3827 ( 1649 PWs) bands (ev): -34.4070 -34.4070 -15.4045 -15.4045 -13.9967 -13.9967 -13.9421 -13.9421 0.0637 0.0637 4.5912 4.5912 6.3947 6.3947 6.8223 6.8223 10.7481 10.7481 11.3452 11.3452 11.4352 11.4352 12.7981 12.7981 k = 0.4414 0.2548 0.3955 ( 1649 PWs) bands (ev): -34.4069 -34.4069 -15.4049 -15.4049 -13.9963 -13.9963 -13.9436 -13.9436 0.0601 0.0601 4.6389 4.6389 6.3676 6.3676 6.8324 6.8324 10.6818 10.6818 11.3472 11.3472 11.4357 11.4357 12.8465 12.8465 k = 0.4375 0.2526 0.4082 ( 1651 PWs) bands (ev): -34.4069 -34.4069 -15.4053 -15.4053 -13.9960 -13.9960 -13.9451 -13.9451 0.0564 0.0564 4.6894 4.6894 6.3387 6.3387 6.8439 6.8439 10.6128 10.6128 11.3508 11.3508 11.4407 11.4407 12.8718 12.8718 k = 0.4336 0.2503 0.4210 ( 1649 PWs) bands (ev): -34.4068 -34.4068 -15.4057 -15.4057 -13.9957 -13.9957 -13.9467 -13.9467 0.0525 0.0525 4.7425 4.7425 6.3083 6.3083 6.8566 6.8566 10.5416 10.5416 11.3559 11.3559 11.4501 11.4501 12.8716 12.8716 k = 0.4297 0.2481 0.4338 ( 1649 PWs) bands (ev): -34.4067 -34.4067 -15.4061 -15.4061 -13.9953 -13.9953 -13.9482 -13.9482 0.0484 0.0484 4.7980 4.7980 6.2767 6.2767 6.8704 6.8704 10.4685 10.4685 11.3624 11.3624 11.4640 11.4640 12.8481 12.8481 k = 0.4258 0.2458 0.4465 ( 1647 PWs) bands (ev): -34.4066 -34.4066 -15.4065 -15.4065 -13.9950 -13.9950 -13.9498 -13.9498 0.0442 0.0442 4.8558 4.8558 6.2440 6.2440 6.8853 6.8853 10.3942 10.3942 11.3702 11.3702 11.4821 11.4821 12.8067 12.8067 k = 0.4219 0.2436 0.4593 ( 1643 PWs) bands (ev): -34.4065 -34.4065 -15.4069 -15.4069 -13.9946 -13.9946 -13.9513 -13.9513 0.0399 0.0399 4.9158 4.9158 6.2105 6.2105 6.9010 6.9010 10.3191 10.3191 11.3792 11.3792 11.5043 11.5043 12.7532 12.7532 k = 0.4180 0.2413 0.4720 ( 1645 PWs) bands (ev): -34.4064 -34.4064 -15.4073 -15.4073 -13.9943 -13.9943 -13.9528 -13.9528 0.0355 0.0355 4.9778 4.9778 6.1762 6.1762 6.9175 6.9175 10.2438 10.2438 11.3896 11.3896 11.5304 11.5304 12.6918 12.6918 k = 0.4141 0.2391 0.4848 ( 1645 PWs) bands (ev): -34.4063 -34.4063 -15.4077 -15.4077 -13.9940 -13.9940 -13.9543 -13.9543 0.0309 0.0309 5.0415 5.0415 6.1415 6.1415 6.9348 6.9348 10.1688 10.1688 11.4014 11.4014 11.5601 11.5601 12.6259 12.6259 k = 0.4102 0.2368 0.4976 ( 1648 PWs) bands (ev): -34.4063 -34.4063 -15.4081 -15.4081 -13.9937 -13.9937 -13.9556 -13.9556 0.0261 0.0261 5.1069 5.1069 6.1066 6.1066 6.9528 6.9528 10.0944 10.0944 11.4145 11.4145 11.5930 11.5930 12.5576 12.5576 k = 0.4062 0.2345 0.5103 ( 1646 PWs) bands (ev): -34.4062 -34.4062 -15.4085 -15.4085 -13.9935 -13.9935 -13.9569 -13.9569 0.0213 0.0213 5.1737 5.1737 6.0715 6.0715 6.9714 6.9714 10.0211 10.0211 11.4291 11.4291 11.6287 11.6287 12.4883 12.4883 k = 0.4023 0.2323 0.5231 ( 1654 PWs) bands (ev): -34.4062 -34.4062 -15.4088 -15.4088 -13.9932 -13.9932 -13.9582 -13.9582 0.0162 0.0162 5.2416 5.2416 6.0365 6.0365 6.9905 6.9905 9.9491 9.9491 11.4451 11.4451 11.6670 11.6670 12.4194 12.4194 k = 0.3984 0.2300 0.5358 ( 1652 PWs) bands (ev): -34.4061 -34.4061 -15.4091 -15.4091 -13.9931 -13.9931 -13.9593 -13.9593 0.0109 0.0109 5.3102 5.3102 6.0020 6.0020 7.0102 7.0102 9.8789 9.8789 11.4626 11.4626 11.7075 11.7075 12.3516 12.3516 k = 0.3945 0.2278 0.5486 ( 1652 PWs) bands (ev): -34.4060 -34.4060 -15.4095 -15.4095 -13.9929 -13.9929 -13.9602 -13.9602 0.0054 0.0054 5.3791 5.3791 5.9683 5.9683 7.0304 7.0304 9.8106 9.8106 11.4815 11.4815 11.7498 11.7498 12.2858 12.2858 k = 0.3906 0.2255 0.5613 ( 1652 PWs) bands (ev): -34.4060 -34.4060 -15.4097 -15.4097 -13.9928 -13.9928 -13.9611 -13.9611 -0.0003 -0.0003 5.4476 5.4476 5.9361 5.9361 7.0510 7.0510 9.7445 9.7445 11.5017 11.5017 11.7934 11.7934 12.2228 12.2228 k = 0.3867 0.2233 0.5741 ( 1654 PWs) bands (ev): -34.4059 -34.4059 -15.4100 -15.4100 -13.9928 -13.9928 -13.9618 -13.9618 -0.0063 -0.0063 5.5144 5.5144 5.9066 5.9066 7.0721 7.0721 9.6807 9.6807 11.5232 11.5232 11.8378 11.8378 12.1635 12.1635 k = 0.3828 0.2210 0.5869 ( 1654 PWs) bands (ev): -34.4059 -34.4059 -15.4102 -15.4102 -13.9928 -13.9928 -13.9624 -13.9624 -0.0127 -0.0127 5.5770 5.5770 5.8821 5.8821 7.0936 7.0936 9.6194 9.6194 11.5457 11.5457 11.8815 11.8815 12.1094 12.1094 k = 0.3789 0.2188 0.5996 ( 1656 PWs) bands (ev): -34.4058 -34.4058 -15.4104 -15.4104 -13.9928 -13.9928 -13.9628 -13.9628 -0.0194 -0.0194 5.6299 5.6299 5.8683 5.8683 7.1155 7.1155 9.5606 9.5606 11.5690 11.5690 11.9207 11.9207 12.0647 12.0647 k = 0.3750 0.2165 0.6124 ( 1666 PWs) bands (ev): -34.4059 -34.4059 -15.4105 -15.4105 -13.9929 -13.9929 -13.9631 -13.9631 -0.0265 -0.0265 5.6630 5.6630 5.8752 5.8752 7.1377 7.1377 9.5044 9.5044 11.5929 11.5929 11.9406 11.9406 12.0444 12.0444 k = 0.6250-0.0722 0.4082 ( 1666 PWs) bands (ev): -34.4059 -34.4059 -15.4105 -15.4105 -13.9929 -13.9929 -13.9631 -13.9631 -0.0265 -0.0265 5.6630 5.6630 5.8752 5.8752 7.1377 7.1377 9.5044 9.5044 11.5929 11.5929 11.9406 11.9406 12.0444 12.0444 k = 0.6181-0.0842 0.4082 ( 1654 PWs) bands (ev): -34.4058 -34.4058 -15.4107 -15.4107 -13.9930 -13.9930 -13.9634 -13.9634 -0.0399 -0.0399 5.6832 5.6832 5.9296 5.9296 7.1785 7.1785 9.4080 9.4080 11.6346 11.6346 11.9401 11.9401 12.0448 12.0448 k = 0.6111-0.0962 0.4082 ( 1654 PWs) bands (ev): -34.4057 -34.4057 -15.4109 -15.4109 -13.9932 -13.9932 -13.9637 -13.9637 -0.0539 -0.0539 5.6823 5.6823 6.0107 6.0107 7.2208 7.2208 9.3142 9.3142 11.6743 11.6743 11.9338 11.9338 12.0423 12.0423 k = 0.6042-0.1083 0.4082 ( 1650 PWs) bands (ev): -34.4057 -34.4057 -15.4110 -15.4110 -13.9934 -13.9934 -13.9638 -13.9638 -0.0683 -0.0683 5.6724 5.6724 6.1058 6.1058 7.2643 7.2643 9.2228 9.2228 11.7115 11.7115 11.9201 11.9201 12.0050 12.0050 k = 0.5972-0.1203 0.4082 ( 1650 PWs) bands (ev): -34.4056 -34.4056 -15.4111 -15.4111 -13.9936 -13.9936 -13.9638 -13.9638 -0.0828 -0.0828 5.6591 5.6591 6.2088 6.2088 7.3088 7.3088 9.1336 9.1336 11.7448 11.7448 11.8796 11.8796 11.9159 11.9159 k = 0.5903-0.1323 0.4082 ( 1654 PWs) bands (ev): -34.4056 -34.4056 -15.4112 -15.4112 -13.9939 -13.9939 -13.9638 -13.9638 -0.0972 -0.0972 5.6450 5.6450 6.3166 6.3166 7.3540 7.3540 9.0464 9.0464 11.7519 11.7519 11.8009 11.8009 11.8821 11.8821 k = 0.5833-0.1443 0.4082 ( 1654 PWs) bands (ev): -34.4056 -34.4056 -15.4113 -15.4113 -13.9942 -13.9942 -13.9636 -13.9636 -0.1114 -0.1114 5.6309 5.6309 6.4277 6.4277 7.3994 7.3994 8.9610 8.9610 11.6611 11.6611 11.8086 11.8086 11.8541 11.8541 k = 0.5764-0.1564 0.4082 ( 1656 PWs) bands (ev): -34.4056 -34.4056 -15.4114 -15.4114 -13.9946 -13.9946 -13.9635 -13.9635 -0.1251 -0.1251 5.6175 5.6175 6.5409 6.5409 7.4448 7.4448 8.8771 8.8771 11.5609 11.5609 11.7910 11.7910 11.8566 11.8566 k = 0.5694-0.1684 0.4082 ( 1652 PWs) bands (ev): -34.4056 -34.4056 -15.4115 -15.4115 -13.9949 -13.9949 -13.9632 -13.9632 -0.1381 -0.1381 5.6050 5.6050 6.6552 6.6552 7.4898 7.4898 8.7943 8.7943 11.4653 11.4653 11.7465 11.7465 11.8788 11.8788 k = 0.5625-0.1804 0.4082 ( 1652 PWs) bands (ev): -34.4056 -34.4056 -15.4115 -15.4115 -13.9952 -13.9952 -13.9630 -13.9630 -0.1504 -0.1504 5.5935 5.5935 6.7696 6.7696 7.5340 7.5340 8.7123 8.7123 11.3757 11.3757 11.6949 11.6949 11.9014 11.9014 k = 0.5556-0.1925 0.4082 ( 1644 PWs) bands (ev): -34.4055 -34.4055 -15.4116 -15.4116 -13.9955 -13.9955 -13.9627 -13.9627 -0.1617 -0.1617 5.5831 5.5831 6.8833 6.8833 7.5772 7.5772 8.6306 8.6306 11.2931 11.2931 11.6402 11.6402 11.9221 11.9221 k = 0.5486-0.2045 0.4082 ( 1648 PWs) bands (ev): -34.4055 -34.4055 -15.4116 -15.4116 -13.9959 -13.9959 -13.9625 -13.9625 -0.1720 -0.1720 5.5738 5.5738 6.9949 6.9949 7.6192 7.6192 8.5490 8.5490 11.2180 11.2180 11.5850 11.5850 11.9400 11.9400 k = 0.5417-0.2165 0.4082 ( 1648 PWs) bands (ev): -34.4055 -34.4055 -15.4117 -15.4117 -13.9961 -13.9961 -13.9622 -13.9622 -0.1811 -0.1811 5.5658 5.5658 7.1029 7.1029 7.6600 7.6600 8.4670 8.4670 11.1512 11.1512 11.5316 11.5316 11.9550 11.9550 k = 0.5347-0.2285 0.4082 ( 1656 PWs) bands (ev): -34.4055 -34.4055 -15.4117 -15.4117 -13.9964 -13.9964 -13.9620 -13.9620 -0.1889 -0.1889 5.5589 5.5589 7.2053 7.2053 7.7004 7.7004 8.3846 8.3846 11.0932 11.0932 11.4821 11.4821 11.9669 11.9669 k = 0.5278-0.2406 0.4082 ( 1650 PWs) bands (ev): -34.4055 -34.4055 -15.4117 -15.4117 -13.9966 -13.9966 -13.9618 -13.9618 -0.1955 -0.1955 5.5533 5.5533 7.2989 7.2989 7.7417 7.7417 8.3017 8.3017 11.0447 11.0447 11.4387 11.4387 11.9756 11.9756 k = 0.5208-0.2526 0.4082 ( 1656 PWs) bands (ev): -34.4055 -34.4055 -15.4117 -15.4117 -13.9968 -13.9968 -13.9616 -13.9616 -0.2006 -0.2006 5.5490 5.5490 7.3796 7.3796 7.7861 7.7861 8.2187 8.2187 11.0064 11.0064 11.4030 11.4030 11.9814 11.9814 k = 0.5139-0.2646 0.4082 ( 1660 PWs) bands (ev): -34.4055 -34.4055 -15.4117 -15.4117 -13.9969 -13.9969 -13.9615 -13.9615 -0.2043 -0.2043 5.5459 5.5459 7.4421 7.4421 7.8368 7.8368 8.1367 8.1367 10.9786 10.9786 11.3764 11.3764 11.9851 11.9851 k = 0.5069-0.2766 0.4082 ( 1660 PWs) bands (ev): -34.4055 -34.4055 -15.4117 -15.4117 -13.9970 -13.9970 -13.9614 -13.9614 -0.2066 -0.2066 5.5440 5.5440 7.4814 7.4814 7.8945 7.8945 8.0588 8.0588 10.9617 10.9617 11.3600 11.3600 11.9870 11.9870 k = 0.5000-0.2887 0.4082 ( 1660 PWs) bands (ev): -34.4055 -34.4055 -15.4117 -15.4117 -13.9970 -13.9970 -13.9614 -13.9614 -0.2073 -0.2073 5.5434 5.5434 7.4947 7.4947 7.9379 7.9379 8.0084 8.0084 10.9561 10.9561 11.3545 11.3545 11.9876 11.9876 Writing output data file YSb.save init_run : 0.29s CPU 0.41s WALL ( 1 calls) electrons : 35.43s CPU 36.34s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 35.43s CPU 36.33s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.03s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.01s WALL ( 339 calls) cegterg : 31.22s CPU 31.89s WALL ( 339 calls) Called by sum_band: Called by *egterg: h_psi : 16.24s CPU 16.61s WALL ( 5760 calls) s_psi : 0.71s CPU 0.79s WALL ( 5760 calls) g_psi : 0.06s CPU 0.05s WALL ( 5082 calls) cdiaghg : 14.24s CPU 14.69s WALL ( 5421 calls) cegterg:over : 0.84s CPU 0.95s WALL ( 5082 calls) cegterg:upda : 0.71s CPU 0.73s WALL ( 5082 calls) cegterg:last : 0.45s CPU 0.41s WALL ( 1026 calls) cdiaghg:chol : 0.70s CPU 0.75s WALL ( 5421 calls) cdiaghg:inve : 0.20s CPU 0.21s WALL ( 5421 calls) cdiaghg:para : 1.00s CPU 0.98s WALL ( 10842 calls) Called by h_psi: h_psi:vloc : 14.37s CPU 14.80s WALL ( 5760 calls) h_psi:vnl : 1.85s CPU 1.79s WALL ( 5760 calls) add_vuspsi : 0.97s CPU 1.02s WALL ( 5760 calls) General routines calbec : 0.87s CPU 0.76s WALL ( 5760 calls) fft : 0.01s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 13.25s CPU 13.71s WALL ( 336180 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.06s CPU 0.08s WALL ( 678 calls) Parallel routines fft_scatter : 6.59s CPU 6.75s WALL ( 336203 calls) PWSCF : 42.24s CPU 53.95s WALL This run was terminated on: 21:13:39 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=