Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:29:42 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: ./YBi.save/ file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D 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 61 24 7 1907 477 75 Max 62 25 8 1910 496 79 Sum 2221 889 253 68681 17477 2741 bravais-lattice index = 14 lattice parameter (alat) = 8.3661 a.u. unit-cell volume = 414.0443 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 457.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.366053 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 Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 Bi 15.00 208.98040 Bi( 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= 337 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 2) = ( 0.0098039 -0.0056603 0.0080049), wk = 0.0029674 k( 3) = ( 0.0196078 -0.0113206 0.0160097), wk = 0.0029674 k( 4) = ( 0.0294118 -0.0169809 0.0240146), wk = 0.0029674 k( 5) = ( 0.0392157 -0.0226412 0.0320195), wk = 0.0029674 k( 6) = ( 0.0490196 -0.0283015 0.0400243), wk = 0.0029674 k( 7) = ( 0.0588235 -0.0339618 0.0480292), wk = 0.0029674 k( 8) = ( 0.0686275 -0.0396221 0.0560341), wk = 0.0029674 k( 9) = ( 0.0784314 -0.0452824 0.0640389), wk = 0.0029674 k( 10) = ( 0.0882353 -0.0509427 0.0720438), wk = 0.0029674 k( 11) = ( 0.0980392 -0.0566030 0.0800487), wk = 0.0029674 k( 12) = ( 0.1078431 -0.0622633 0.0880536), wk = 0.0029674 k( 13) = ( 0.1176471 -0.0679236 0.0960584), wk = 0.0029674 k( 14) = ( 0.1274510 -0.0735839 0.1040633), wk = 0.0029674 k( 15) = ( 0.1372549 -0.0792442 0.1120682), wk = 0.0029674 k( 16) = ( 0.1470588 -0.0849044 0.1200730), wk = 0.0029674 k( 17) = ( 0.1568627 -0.0905648 0.1280779), wk = 0.0029674 k( 18) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0029674 k( 19) = ( 0.1764706 -0.1018853 0.1440876), wk = 0.0029674 k( 20) = ( 0.1862745 -0.1075456 0.1520925), wk = 0.0029674 k( 21) = ( 0.1960784 -0.1132059 0.1600974), wk = 0.0029674 k( 22) = ( 0.2058823 -0.1188662 0.1681022), wk = 0.0029674 k( 23) = ( 0.2156863 -0.1245265 0.1761071), wk = 0.0029674 k( 24) = ( 0.2254902 -0.1301868 0.1841120), wk = 0.0029674 k( 25) = ( 0.2352941 -0.1358471 0.1921168), wk = 0.0029674 k( 26) = ( 0.2450980 -0.1415074 0.2001217), wk = 0.0029674 k( 27) = ( 0.2549020 -0.1471677 0.2081266), wk = 0.0029674 k( 28) = ( 0.2647059 -0.1528280 0.2161314), wk = 0.0029674 k( 29) = ( 0.2745098 -0.1584883 0.2241363), wk = 0.0029674 k( 30) = ( 0.2843137 -0.1641486 0.2321412), wk = 0.0029674 k( 31) = ( 0.2941177 -0.1698089 0.2401461), wk = 0.0029674 k( 32) = ( 0.3039216 -0.1754692 0.2481509), wk = 0.0029674 k( 33) = ( 0.3137255 -0.1811295 0.2561558), wk = 0.0029674 k( 34) = ( 0.3235294 -0.1867898 0.2641607), wk = 0.0029674 k( 35) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0029674 k( 36) = ( 0.3431373 -0.1981104 0.2801704), wk = 0.0029674 k( 37) = ( 0.3529412 -0.2037707 0.2881753), wk = 0.0029674 k( 38) = ( 0.3627451 -0.2094310 0.2961801), wk = 0.0029674 k( 39) = ( 0.3725490 -0.2150913 0.3041850), wk = 0.0029674 k( 40) = ( 0.3823529 -0.2207516 0.3121899), wk = 0.0029674 k( 41) = ( 0.3921569 -0.2264119 0.3201947), wk = 0.0029674 k( 42) = ( 0.4019608 -0.2320722 0.3281996), wk = 0.0029674 k( 43) = ( 0.4117647 -0.2377325 0.3362045), wk = 0.0029674 k( 44) = ( 0.4215686 -0.2433928 0.3442093), wk = 0.0029674 k( 45) = ( 0.4313726 -0.2490531 0.3522142), wk = 0.0029674 k( 46) = ( 0.4411765 -0.2547134 0.3602191), wk = 0.0029674 k( 47) = ( 0.4509804 -0.2603736 0.3682239), wk = 0.0029674 k( 48) = ( 0.4607843 -0.2660339 0.3762288), wk = 0.0029674 k( 49) = ( 0.4705882 -0.2716942 0.3842337), wk = 0.0029674 k( 50) = ( 0.4803922 -0.2773545 0.3922386), wk = 0.0029674 k( 51) = ( 0.4901961 -0.2830148 0.4002434), wk = 0.0029674 k( 52) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029674 k( 53) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029674 k( 54) = ( 0.5000000 -0.2775723 0.4160992), wk = 0.0029674 k( 55) = ( 0.5000000 -0.2664694 0.4239501), wk = 0.0029674 k( 56) = ( 0.5000000 -0.2553665 0.4318011), wk = 0.0029674 k( 57) = ( 0.5000000 -0.2442636 0.4396520), wk = 0.0029674 k( 58) = ( 0.5000000 -0.2331607 0.4475029), wk = 0.0029674 k( 59) = ( 0.5000000 -0.2220578 0.4553539), wk = 0.0029674 k( 60) = ( 0.5000000 -0.2109549 0.4632048), wk = 0.0029674 k( 61) = ( 0.5000000 -0.1998520 0.4710557), wk = 0.0029674 k( 62) = ( 0.5000000 -0.1887491 0.4789066), wk = 0.0029674 k( 63) = ( 0.5000000 -0.1776462 0.4867576), wk = 0.0029674 k( 64) = ( 0.5000000 -0.1665433 0.4946085), wk = 0.0029674 k( 65) = ( 0.5000000 -0.1554405 0.5024594), wk = 0.0029674 k( 66) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0029674 k( 67) = ( 0.5000000 -0.1332347 0.5181613), wk = 0.0029674 k( 68) = ( 0.5000000 -0.1221318 0.5260122), wk = 0.0029674 k( 69) = ( 0.5000000 -0.1110289 0.5338631), wk = 0.0029674 k( 70) = ( 0.5000000 -0.0999260 0.5417141), wk = 0.0029674 k( 71) = ( 0.5000000 -0.0888231 0.5495650), wk = 0.0029674 k( 72) = ( 0.5000000 -0.0777202 0.5574159), wk = 0.0029674 k( 73) = ( 0.5000000 -0.0666173 0.5652669), wk = 0.0029674 k( 74) = ( 0.5000000 -0.0555144 0.5731178), wk = 0.0029674 k( 75) = ( 0.5000000 -0.0444116 0.5809687), wk = 0.0029674 k( 76) = ( 0.5000000 -0.0333087 0.5888197), wk = 0.0029674 k( 77) = ( 0.5000000 -0.0222058 0.5966706), wk = 0.0029674 k( 78) = ( 0.5000000 -0.0111029 0.6045215), wk = 0.0029674 k( 79) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0029674 k( 80) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0029674 k( 81) = ( 0.4930556 0.0120281 0.6123724), wk = 0.0029674 k( 82) = ( 0.4861111 0.0240563 0.6123724), wk = 0.0029674 k( 83) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0029674 k( 84) = ( 0.4722222 0.0481125 0.6123724), wk = 0.0029674 k( 85) = ( 0.4652778 0.0601406 0.6123724), wk = 0.0029674 k( 86) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0029674 k( 87) = ( 0.4513889 0.0841969 0.6123724), wk = 0.0029674 k( 88) = ( 0.4444444 0.0962251 0.6123724), wk = 0.0029674 k( 89) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0029674 k( 90) = ( 0.4305556 0.1202813 0.6123724), wk = 0.0029674 k( 91) = ( 0.4236111 0.1323094 0.6123724), wk = 0.0029674 k( 92) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0029674 k( 93) = ( 0.4097222 0.1563657 0.6123724), wk = 0.0029674 k( 94) = ( 0.4027778 0.1683938 0.6123724), wk = 0.0029674 k( 95) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0029674 k( 96) = ( 0.3888889 0.1924501 0.6123724), wk = 0.0029674 k( 97) = ( 0.3819444 0.2044782 0.6123724), wk = 0.0029674 k( 98) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029674 k( 99) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029674 k( 100) = ( 0.3680556 0.2124970 0.6010322), wk = 0.0029674 k( 101) = ( 0.3611111 0.2084876 0.5896920), wk = 0.0029674 k( 102) = ( 0.3541667 0.2044782 0.5783517), wk = 0.0029674 k( 103) = ( 0.3472222 0.2004688 0.5670115), wk = 0.0029674 k( 104) = ( 0.3402778 0.1964595 0.5556713), wk = 0.0029674 k( 105) = ( 0.3333333 0.1924501 0.5443311), wk = 0.0029674 k( 106) = ( 0.3263889 0.1884407 0.5329908), wk = 0.0029674 k( 107) = ( 0.3194444 0.1844313 0.5216506), wk = 0.0029674 k( 108) = ( 0.3125000 0.1804220 0.5103104), wk = 0.0029674 k( 109) = ( 0.3055556 0.1764126 0.4989701), wk = 0.0029674 k( 110) = ( 0.2986111 0.1724032 0.4876299), wk = 0.0029674 k( 111) = ( 0.2916667 0.1683938 0.4762897), wk = 0.0029674 k( 112) = ( 0.2847222 0.1643845 0.4649494), wk = 0.0029674 k( 113) = ( 0.2777778 0.1603751 0.4536092), wk = 0.0029674 k( 114) = ( 0.2708333 0.1563657 0.4422690), wk = 0.0029674 k( 115) = ( 0.2638889 0.1523563 0.4309288), wk = 0.0029674 k( 116) = ( 0.2569444 0.1483469 0.4195885), wk = 0.0029674 k( 117) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0029674 k( 118) = ( 0.2430556 0.1403282 0.3969081), wk = 0.0029674 k( 119) = ( 0.2361111 0.1363188 0.3855678), wk = 0.0029674 k( 120) = ( 0.2291667 0.1323094 0.3742276), wk = 0.0029674 k( 121) = ( 0.2222222 0.1283001 0.3628874), wk = 0.0029674 k( 122) = ( 0.2152778 0.1242907 0.3515471), wk = 0.0029674 k( 123) = ( 0.2083333 0.1202813 0.3402069), wk = 0.0029674 k( 124) = ( 0.2013889 0.1162719 0.3288667), wk = 0.0029674 k( 125) = ( 0.1944444 0.1122625 0.3175265), wk = 0.0029674 k( 126) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0029674 k( 127) = ( 0.1805556 0.1042438 0.2948460), wk = 0.0029674 k( 128) = ( 0.1736111 0.1002344 0.2835058), wk = 0.0029674 k( 129) = ( 0.1666667 0.0962250 0.2721655), wk = 0.0029674 k( 130) = ( 0.1597222 0.0922157 0.2608253), wk = 0.0029674 k( 131) = ( 0.1527778 0.0882063 0.2494851), wk = 0.0029674 k( 132) = ( 0.1458333 0.0841969 0.2381448), wk = 0.0029674 k( 133) = ( 0.1388889 0.0801875 0.2268046), wk = 0.0029674 k( 134) = ( 0.1319444 0.0761782 0.2154644), wk = 0.0029674 k( 135) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0029674 k( 136) = ( 0.1180556 0.0681594 0.1927839), wk = 0.0029674 k( 137) = ( 0.1111111 0.0641500 0.1814437), wk = 0.0029674 k( 138) = ( 0.1041667 0.0601407 0.1701034), wk = 0.0029674 k( 139) = ( 0.0972222 0.0561313 0.1587632), wk = 0.0029674 k( 140) = ( 0.0902778 0.0521219 0.1474230), wk = 0.0029674 k( 141) = ( 0.0833333 0.0481125 0.1360828), wk = 0.0029674 k( 142) = ( 0.0763889 0.0441031 0.1247425), wk = 0.0029674 k( 143) = ( 0.0694444 0.0400938 0.1134023), wk = 0.0029674 k( 144) = ( 0.0625000 0.0360844 0.1020621), wk = 0.0029674 k( 145) = ( 0.0555556 0.0320750 0.0907218), wk = 0.0029674 k( 146) = ( 0.0486111 0.0280656 0.0793816), wk = 0.0029674 k( 147) = ( 0.0416667 0.0240563 0.0680414), wk = 0.0029674 k( 148) = ( 0.0347222 0.0200469 0.0567011), wk = 0.0029674 k( 149) = ( 0.0277778 0.0160375 0.0453609), wk = 0.0029674 k( 150) = ( 0.0208333 0.0120281 0.0340207), wk = 0.0029674 k( 151) = ( 0.0138889 0.0080188 0.0226805), wk = 0.0029674 k( 152) = ( 0.0069444 0.0040094 0.0113402), wk = 0.0029674 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 155) = ( 0.0113636 0.0065608 0.0046392), wk = 0.0029674 k( 156) = ( 0.0227273 0.0131216 0.0092784), wk = 0.0029674 k( 157) = ( 0.0340909 0.0196824 0.0139176), wk = 0.0029674 k( 158) = ( 0.0454546 0.0262432 0.0185567), wk = 0.0029674 k( 159) = ( 0.0568182 0.0328040 0.0231959), wk = 0.0029674 k( 160) = ( 0.0681818 0.0393648 0.0278351), wk = 0.0029674 k( 161) = ( 0.0795455 0.0459256 0.0324743), wk = 0.0029674 k( 162) = ( 0.0909091 0.0524864 0.0371135), wk = 0.0029674 k( 163) = ( 0.1022727 0.0590472 0.0417527), wk = 0.0029674 k( 164) = ( 0.1136364 0.0656080 0.0463918), wk = 0.0029674 k( 165) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0029674 k( 166) = ( 0.1363636 0.0787296 0.0556702), wk = 0.0029674 k( 167) = ( 0.1477273 0.0852904 0.0603094), wk = 0.0029674 k( 168) = ( 0.1590909 0.0918512 0.0649486), wk = 0.0029674 k( 169) = ( 0.1704546 0.0984120 0.0695878), wk = 0.0029674 k( 170) = ( 0.1818182 0.1049728 0.0742270), wk = 0.0029674 k( 171) = ( 0.1931818 0.1115336 0.0788661), wk = 0.0029674 k( 172) = ( 0.2045454 0.1180944 0.0835053), wk = 0.0029674 k( 173) = ( 0.2159091 0.1246552 0.0881445), wk = 0.0029674 k( 174) = ( 0.2272727 0.1312160 0.0927837), wk = 0.0029674 k( 175) = ( 0.2386364 0.1377768 0.0974229), wk = 0.0029674 k( 176) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0029674 k( 177) = ( 0.2613636 0.1508984 0.1067013), wk = 0.0029674 k( 178) = ( 0.2727273 0.1574592 0.1113404), wk = 0.0029674 k( 179) = ( 0.2840909 0.1640200 0.1159796), wk = 0.0029674 k( 180) = ( 0.2954545 0.1705808 0.1206188), wk = 0.0029674 k( 181) = ( 0.3068182 0.1771416 0.1252580), wk = 0.0029674 k( 182) = ( 0.3181818 0.1837024 0.1298972), wk = 0.0029674 k( 183) = ( 0.3295455 0.1902632 0.1345364), wk = 0.0029674 k( 184) = ( 0.3409091 0.1968240 0.1391756), wk = 0.0029674 k( 185) = ( 0.3522727 0.2033848 0.1438147), wk = 0.0029674 k( 186) = ( 0.3636364 0.2099456 0.1484539), wk = 0.0029674 k( 187) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0029674 k( 188) = ( 0.3863636 0.2230672 0.1577323), wk = 0.0029674 k( 189) = ( 0.3977273 0.2296279 0.1623715), wk = 0.0029674 k( 190) = ( 0.4090909 0.2361887 0.1670107), wk = 0.0029674 k( 191) = ( 0.4204545 0.2427495 0.1716499), wk = 0.0029674 k( 192) = ( 0.4318182 0.2493103 0.1762890), wk = 0.0029674 k( 193) = ( 0.4431818 0.2558711 0.1809282), wk = 0.0029674 k( 194) = ( 0.4545455 0.2624319 0.1855674), wk = 0.0029674 k( 195) = ( 0.4659091 0.2689927 0.1902066), wk = 0.0029674 k( 196) = ( 0.4772727 0.2755535 0.1948458), wk = 0.0029674 k( 197) = ( 0.4886364 0.2821143 0.1994850), wk = 0.0029674 k( 198) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029674 k( 199) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029674 k( 200) = ( 0.5040323 0.2770350 0.2107088), wk = 0.0029674 k( 201) = ( 0.5080645 0.2653949 0.2172934), wk = 0.0029674 k( 202) = ( 0.5120968 0.2537548 0.2238781), wk = 0.0029674 k( 203) = ( 0.5161290 0.2421146 0.2304627), wk = 0.0029674 k( 204) = ( 0.5201613 0.2304745 0.2370474), wk = 0.0029674 k( 205) = ( 0.5241936 0.2188344 0.2436320), wk = 0.0029674 k( 206) = ( 0.5282258 0.2071943 0.2502167), wk = 0.0029674 k( 207) = ( 0.5322581 0.1955541 0.2568013), wk = 0.0029674 k( 208) = ( 0.5362903 0.1839140 0.2633860), wk = 0.0029674 k( 209) = ( 0.5403226 0.1722739 0.2699706), wk = 0.0029674 k( 210) = ( 0.5443548 0.1606337 0.2765553), wk = 0.0029674 k( 211) = ( 0.5483871 0.1489936 0.2831399), wk = 0.0029674 k( 212) = ( 0.5524193 0.1373535 0.2897246), wk = 0.0029674 k( 213) = ( 0.5564516 0.1257134 0.2963092), wk = 0.0029674 k( 214) = ( 0.5604839 0.1140732 0.3028939), wk = 0.0029674 k( 215) = ( 0.5645161 0.1024331 0.3094785), wk = 0.0029674 k( 216) = ( 0.5685484 0.0907930 0.3160632), wk = 0.0029674 k( 217) = ( 0.5725807 0.0791529 0.3226478), wk = 0.0029674 k( 218) = ( 0.5766129 0.0675127 0.3292325), wk = 0.0029674 k( 219) = ( 0.5806452 0.0558726 0.3358171), wk = 0.0029674 k( 220) = ( 0.5846774 0.0442325 0.3424018), wk = 0.0029674 k( 221) = ( 0.5887097 0.0325924 0.3489864), wk = 0.0029674 k( 222) = ( 0.5927419 0.0209522 0.3555711), wk = 0.0029674 k( 223) = ( 0.5967742 0.0093121 0.3621557), wk = 0.0029674 k( 224) = ( 0.6008064 -0.0023280 0.3687404), wk = 0.0029674 k( 225) = ( 0.6048387 -0.0139682 0.3753250), wk = 0.0029674 k( 226) = ( 0.6088710 -0.0256083 0.3819097), wk = 0.0029674 k( 227) = ( 0.6129032 -0.0372484 0.3884943), wk = 0.0029674 k( 228) = ( 0.6169355 -0.0488885 0.3950790), wk = 0.0029674 k( 229) = ( 0.6209677 -0.0605287 0.4016636), wk = 0.0029674 k( 230) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029674 k( 231) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029674 k( 232) = ( 0.6180556 -0.0681594 0.4195885), wk = 0.0029674 k( 233) = ( 0.6111111 -0.0641500 0.4309288), wk = 0.0029674 k( 234) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0029674 k( 235) = ( 0.5972222 -0.0561313 0.4536092), wk = 0.0029674 k( 236) = ( 0.5902778 -0.0521219 0.4649494), wk = 0.0029674 k( 237) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0029674 k( 238) = ( 0.5763889 -0.0441031 0.4876299), wk = 0.0029674 k( 239) = ( 0.5694444 -0.0400938 0.4989701), wk = 0.0029674 k( 240) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0029674 k( 241) = ( 0.5555556 -0.0320750 0.5216506), wk = 0.0029674 k( 242) = ( 0.5486111 -0.0280656 0.5329908), wk = 0.0029674 k( 243) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0029674 k( 244) = ( 0.5347222 -0.0200469 0.5556713), wk = 0.0029674 k( 245) = ( 0.5277778 -0.0160375 0.5670115), wk = 0.0029674 k( 246) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0029674 k( 247) = ( 0.5138889 -0.0080188 0.5896920), wk = 0.0029674 k( 248) = ( 0.5069444 -0.0040094 0.6010322), wk = 0.0029674 k( 249) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0029674 k( 250) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0029674 k( 251) = ( 0.5000000 0.0080187 0.6010322), wk = 0.0029674 k( 252) = ( 0.5000000 0.0160375 0.5896920), wk = 0.0029674 k( 253) = ( 0.5000000 0.0240563 0.5783518), wk = 0.0029674 k( 254) = ( 0.5000000 0.0320750 0.5670115), wk = 0.0029674 k( 255) = ( 0.5000000 0.0400938 0.5556713), wk = 0.0029674 k( 256) = ( 0.5000000 0.0481125 0.5443310), wk = 0.0029674 k( 257) = ( 0.5000000 0.0561313 0.5329908), wk = 0.0029674 k( 258) = ( 0.5000000 0.0641500 0.5216506), wk = 0.0029674 k( 259) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0029674 k( 260) = ( 0.5000000 0.0801875 0.4989701), wk = 0.0029674 k( 261) = ( 0.5000000 0.0882063 0.4876299), wk = 0.0029674 k( 262) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0029674 k( 263) = ( 0.5000000 0.1042438 0.4649494), wk = 0.0029674 k( 264) = ( 0.5000000 0.1122625 0.4536092), wk = 0.0029674 k( 265) = ( 0.5000000 0.1202813 0.4422690), wk = 0.0029674 k( 266) = ( 0.5000000 0.1283001 0.4309288), wk = 0.0029674 k( 267) = ( 0.5000000 0.1363188 0.4195885), wk = 0.0029674 k( 268) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0029674 k( 269) = ( 0.5000000 0.1523563 0.3969081), wk = 0.0029674 k( 270) = ( 0.5000000 0.1603751 0.3855678), wk = 0.0029674 k( 271) = ( 0.5000000 0.1683938 0.3742276), wk = 0.0029674 k( 272) = ( 0.5000000 0.1764126 0.3628874), wk = 0.0029674 k( 273) = ( 0.5000000 0.1844313 0.3515471), wk = 0.0029674 k( 274) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0029674 k( 275) = ( 0.5000000 0.2004688 0.3288667), wk = 0.0029674 k( 276) = ( 0.5000000 0.2084876 0.3175264), wk = 0.0029674 k( 277) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0029674 k( 278) = ( 0.5000000 0.2245251 0.2948460), wk = 0.0029674 k( 279) = ( 0.5000000 0.2325439 0.2835058), wk = 0.0029674 k( 280) = ( 0.5000000 0.2405626 0.2721655), wk = 0.0029674 k( 281) = ( 0.5000000 0.2485814 0.2608253), wk = 0.0029674 k( 282) = ( 0.5000000 0.2566001 0.2494851), wk = 0.0029674 k( 283) = ( 0.5000000 0.2646189 0.2381448), wk = 0.0029674 k( 284) = ( 0.5000000 0.2726376 0.2268046), wk = 0.0029674 k( 285) = ( 0.5000000 0.2806564 0.2154644), wk = 0.0029674 k( 286) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029674 k( 287) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029674 k( 288) = ( 0.4959677 0.2863471 0.2172935), wk = 0.0029674 k( 289) = ( 0.4919355 0.2840191 0.2304627), wk = 0.0029674 k( 290) = ( 0.4879032 0.2816911 0.2436320), wk = 0.0029674 k( 291) = ( 0.4838710 0.2793630 0.2568013), wk = 0.0029674 k( 292) = ( 0.4798387 0.2770350 0.2699706), wk = 0.0029674 k( 293) = ( 0.4758064 0.2747070 0.2831399), wk = 0.0029674 k( 294) = ( 0.4717742 0.2723790 0.2963092), wk = 0.0029674 k( 295) = ( 0.4677419 0.2700509 0.3094785), wk = 0.0029674 k( 296) = ( 0.4637097 0.2677229 0.3226478), wk = 0.0029674 k( 297) = ( 0.4596774 0.2653949 0.3358171), wk = 0.0029674 k( 298) = ( 0.4556452 0.2630669 0.3489864), wk = 0.0029674 k( 299) = ( 0.4516129 0.2607388 0.3621557), wk = 0.0029674 k( 300) = ( 0.4475807 0.2584108 0.3753250), wk = 0.0029674 k( 301) = ( 0.4435484 0.2560828 0.3884943), wk = 0.0029674 k( 302) = ( 0.4395161 0.2537548 0.4016636), wk = 0.0029674 k( 303) = ( 0.4354839 0.2514267 0.4148329), wk = 0.0029674 k( 304) = ( 0.4314516 0.2490987 0.4280022), wk = 0.0029674 k( 305) = ( 0.4274193 0.2467707 0.4411715), wk = 0.0029674 k( 306) = ( 0.4233871 0.2444427 0.4543408), wk = 0.0029674 k( 307) = ( 0.4193548 0.2421146 0.4675101), wk = 0.0029674 k( 308) = ( 0.4153226 0.2397866 0.4806794), wk = 0.0029674 k( 309) = ( 0.4112903 0.2374586 0.4938487), wk = 0.0029674 k( 310) = ( 0.4072581 0.2351306 0.5070180), wk = 0.0029674 k( 311) = ( 0.4032258 0.2328025 0.5201873), wk = 0.0029674 k( 312) = ( 0.3991936 0.2304745 0.5333566), wk = 0.0029674 k( 313) = ( 0.3951613 0.2281465 0.5465259), wk = 0.0029674 k( 314) = ( 0.3911290 0.2258185 0.5596952), wk = 0.0029674 k( 315) = ( 0.3870968 0.2234904 0.5728645), wk = 0.0029674 k( 316) = ( 0.3830645 0.2211624 0.5860338), wk = 0.0029674 k( 317) = ( 0.3790323 0.2188344 0.5992031), wk = 0.0029674 k( 318) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029674 k( 319) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029674 k( 320) = ( 0.6180556 -0.0841969 0.4082483), wk = 0.0029674 k( 321) = ( 0.6111111 -0.0962250 0.4082483), wk = 0.0029674 k( 322) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0029674 k( 323) = ( 0.5972222 -0.1202813 0.4082483), wk = 0.0029674 k( 324) = ( 0.5902778 -0.1323094 0.4082483), wk = 0.0029674 k( 325) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0029674 k( 326) = ( 0.5763889 -0.1563657 0.4082483), wk = 0.0029674 k( 327) = ( 0.5694444 -0.1683938 0.4082483), wk = 0.0029674 k( 328) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0029674 k( 329) = ( 0.5555556 -0.1924501 0.4082483), wk = 0.0029674 k( 330) = ( 0.5486111 -0.2044782 0.4082483), wk = 0.0029674 k( 331) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0029674 k( 332) = ( 0.5347222 -0.2285345 0.4082483), wk = 0.0029674 k( 333) = ( 0.5277778 -0.2405626 0.4082483), wk = 0.0029674 k( 334) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0029674 k( 335) = ( 0.5138889 -0.2646189 0.4082483), wk = 0.0029674 k( 336) = ( 0.5069444 -0.2766470 0.4082483), wk = 0.0029674 k( 337) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029674 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 2) = ( 0.0098039 -0.0000000 0.0098039), wk = 0.0029674 k( 3) = ( 0.0196078 -0.0000000 0.0196078), wk = 0.0029674 k( 4) = ( 0.0294118 0.0000000 0.0294118), wk = 0.0029674 k( 5) = ( 0.0392157 -0.0000000 0.0392157), wk = 0.0029674 k( 6) = ( 0.0490196 -0.0000000 0.0490196), wk = 0.0029674 k( 7) = ( 0.0588235 -0.0000000 0.0588235), wk = 0.0029674 k( 8) = ( 0.0686275 -0.0000000 0.0686275), wk = 0.0029674 k( 9) = ( 0.0784314 -0.0000000 0.0784314), wk = 0.0029674 k( 10) = ( 0.0882353 -0.0000000 0.0882353), wk = 0.0029674 k( 11) = ( 0.0980392 -0.0000000 0.0980392), wk = 0.0029674 k( 12) = ( 0.1078431 0.0000000 0.1078431), wk = 0.0029674 k( 13) = ( 0.1176471 -0.0000000 0.1176471), wk = 0.0029674 k( 14) = ( 0.1274510 -0.0000000 0.1274510), wk = 0.0029674 k( 15) = ( 0.1372549 -0.0000000 0.1372549), wk = 0.0029674 k( 16) = ( 0.1470588 -0.0000000 0.1470588), wk = 0.0029674 k( 17) = ( 0.1568627 -0.0000000 0.1568627), wk = 0.0029674 k( 18) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0029674 k( 19) = ( 0.1764706 -0.0000000 0.1764706), wk = 0.0029674 k( 20) = ( 0.1862745 -0.0000000 0.1862745), wk = 0.0029674 k( 21) = ( 0.1960784 -0.0000000 0.1960784), wk = 0.0029674 k( 22) = ( 0.2058823 0.0000000 0.2058823), wk = 0.0029674 k( 23) = ( 0.2156863 0.0000000 0.2156863), wk = 0.0029674 k( 24) = ( 0.2254902 -0.0000000 0.2254902), wk = 0.0029674 k( 25) = ( 0.2352941 -0.0000000 0.2352941), wk = 0.0029674 k( 26) = ( 0.2450980 -0.0000000 0.2450980), wk = 0.0029674 k( 27) = ( 0.2549020 -0.0000000 0.2549020), wk = 0.0029674 k( 28) = ( 0.2647059 -0.0000000 0.2647059), wk = 0.0029674 k( 29) = ( 0.2745098 -0.0000000 0.2745098), wk = 0.0029674 k( 30) = ( 0.2843137 -0.0000000 0.2843137), wk = 0.0029674 k( 31) = ( 0.2941177 -0.0000000 0.2941177), wk = 0.0029674 k( 32) = ( 0.3039216 -0.0000000 0.3039216), wk = 0.0029674 k( 33) = ( 0.3137255 -0.0000000 0.3137255), wk = 0.0029674 k( 34) = ( 0.3235294 -0.0000000 0.3235294), wk = 0.0029674 k( 35) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0029674 k( 36) = ( 0.3431373 -0.0000000 0.3431373), wk = 0.0029674 k( 37) = ( 0.3529412 -0.0000000 0.3529412), wk = 0.0029674 k( 38) = ( 0.3627451 -0.0000000 0.3627451), wk = 0.0029674 k( 39) = ( 0.3725490 -0.0000000 0.3725490), wk = 0.0029674 k( 40) = ( 0.3823529 -0.0000000 0.3823529), wk = 0.0029674 k( 41) = ( 0.3921569 -0.0000000 0.3921569), wk = 0.0029674 k( 42) = ( 0.4019608 -0.0000000 0.4019608), wk = 0.0029674 k( 43) = ( 0.4117647 -0.0000000 0.4117647), wk = 0.0029674 k( 44) = ( 0.4215686 0.0000000 0.4215686), wk = 0.0029674 k( 45) = ( 0.4313726 -0.0000000 0.4313725), wk = 0.0029674 k( 46) = ( 0.4411765 0.0000000 0.4411765), wk = 0.0029674 k( 47) = ( 0.4509804 0.0000000 0.4509804), wk = 0.0029674 k( 48) = ( 0.4607843 0.0000000 0.4607843), wk = 0.0029674 k( 49) = ( 0.4705882 -0.0000000 0.4705882), wk = 0.0029674 k( 50) = ( 0.4803922 0.0000000 0.4803922), wk = 0.0029674 k( 51) = ( 0.4901961 -0.0000000 0.4901961), wk = 0.0029674 k( 52) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029674 k( 53) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029674 k( 54) = ( 0.5000000 0.0096154 0.5096154), wk = 0.0029674 k( 55) = ( 0.5000000 0.0192308 0.5192308), wk = 0.0029674 k( 56) = ( 0.5000000 0.0288461 0.5288461), wk = 0.0029674 k( 57) = ( 0.5000000 0.0384615 0.5384615), wk = 0.0029674 k( 58) = ( 0.5000000 0.0480769 0.5480769), wk = 0.0029674 k( 59) = ( 0.5000000 0.0576923 0.5576923), wk = 0.0029674 k( 60) = ( 0.5000000 0.0673077 0.5673077), wk = 0.0029674 k( 61) = ( 0.5000000 0.0769231 0.5769231), wk = 0.0029674 k( 62) = ( 0.5000000 0.0865385 0.5865385), wk = 0.0029674 k( 63) = ( 0.5000000 0.0961538 0.5961538), wk = 0.0029674 k( 64) = ( 0.5000000 0.1057692 0.6057692), wk = 0.0029674 k( 65) = ( 0.5000000 0.1153846 0.6153846), wk = 0.0029674 k( 66) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0029674 k( 67) = ( 0.5000000 0.1346154 0.6346154), wk = 0.0029674 k( 68) = ( 0.5000000 0.1442308 0.6442308), wk = 0.0029674 k( 69) = ( 0.5000000 0.1538461 0.6538462), wk = 0.0029674 k( 70) = ( 0.5000000 0.1634615 0.6634615), wk = 0.0029674 k( 71) = ( 0.5000000 0.1730769 0.6730769), wk = 0.0029674 k( 72) = ( 0.5000000 0.1826923 0.6826923), wk = 0.0029674 k( 73) = ( 0.5000000 0.1923077 0.6923077), wk = 0.0029674 k( 74) = ( 0.5000000 0.2019231 0.7019231), wk = 0.0029674 k( 75) = ( 0.5000000 0.2115385 0.7115385), wk = 0.0029674 k( 76) = ( 0.5000000 0.2211538 0.7211538), wk = 0.0029674 k( 77) = ( 0.5000000 0.2307692 0.7307692), wk = 0.0029674 k( 78) = ( 0.5000000 0.2403846 0.7403846), wk = 0.0029674 k( 79) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029674 k( 80) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029674 k( 81) = ( 0.4930556 0.2569444 0.7500000), wk = 0.0029674 k( 82) = ( 0.4861111 0.2638889 0.7500000), wk = 0.0029674 k( 83) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0029674 k( 84) = ( 0.4722222 0.2777778 0.7500000), wk = 0.0029674 k( 85) = ( 0.4652778 0.2847222 0.7500000), wk = 0.0029674 k( 86) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0029674 k( 87) = ( 0.4513889 0.2986111 0.7500000), wk = 0.0029674 k( 88) = ( 0.4444444 0.3055556 0.7500000), wk = 0.0029674 k( 89) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0029674 k( 90) = ( 0.4305556 0.3194444 0.7500000), wk = 0.0029674 k( 91) = ( 0.4236111 0.3263889 0.7500000), wk = 0.0029674 k( 92) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0029674 k( 93) = ( 0.4097222 0.3402778 0.7500000), wk = 0.0029674 k( 94) = ( 0.4027778 0.3472222 0.7500000), wk = 0.0029674 k( 95) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0029674 k( 96) = ( 0.3888889 0.3611111 0.7500000), wk = 0.0029674 k( 97) = ( 0.3819444 0.3680556 0.7500000), wk = 0.0029674 k( 98) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029674 k( 99) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029674 k( 100) = ( 0.3680556 0.3680556 0.7361111), wk = 0.0029674 k( 101) = ( 0.3611111 0.3611111 0.7222222), wk = 0.0029674 k( 102) = ( 0.3541667 0.3541667 0.7083333), wk = 0.0029674 k( 103) = ( 0.3472222 0.3472222 0.6944444), wk = 0.0029674 k( 104) = ( 0.3402778 0.3402778 0.6805556), wk = 0.0029674 k( 105) = ( 0.3333333 0.3333333 0.6666667), wk = 0.0029674 k( 106) = ( 0.3263889 0.3263889 0.6527778), wk = 0.0029674 k( 107) = ( 0.3194444 0.3194444 0.6388889), wk = 0.0029674 k( 108) = ( 0.3125000 0.3125000 0.6250000), wk = 0.0029674 k( 109) = ( 0.3055556 0.3055556 0.6111111), wk = 0.0029674 k( 110) = ( 0.2986111 0.2986111 0.5972222), wk = 0.0029674 k( 111) = ( 0.2916667 0.2916667 0.5833333), wk = 0.0029674 k( 112) = ( 0.2847222 0.2847222 0.5694444), wk = 0.0029674 k( 113) = ( 0.2777778 0.2777778 0.5555556), wk = 0.0029674 k( 114) = ( 0.2708333 0.2708333 0.5416667), wk = 0.0029674 k( 115) = ( 0.2638889 0.2638889 0.5277778), wk = 0.0029674 k( 116) = ( 0.2569444 0.2569444 0.5138889), wk = 0.0029674 k( 117) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0029674 k( 118) = ( 0.2430556 0.2430556 0.4861111), wk = 0.0029674 k( 119) = ( 0.2361111 0.2361111 0.4722222), wk = 0.0029674 k( 120) = ( 0.2291667 0.2291667 0.4583333), wk = 0.0029674 k( 121) = ( 0.2222222 0.2222222 0.4444444), wk = 0.0029674 k( 122) = ( 0.2152778 0.2152778 0.4305556), wk = 0.0029674 k( 123) = ( 0.2083333 0.2083333 0.4166667), wk = 0.0029674 k( 124) = ( 0.2013889 0.2013889 0.4027778), wk = 0.0029674 k( 125) = ( 0.1944444 0.1944444 0.3888889), wk = 0.0029674 k( 126) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0029674 k( 127) = ( 0.1805556 0.1805556 0.3611111), wk = 0.0029674 k( 128) = ( 0.1736111 0.1736111 0.3472222), wk = 0.0029674 k( 129) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0029674 k( 130) = ( 0.1597222 0.1597222 0.3194444), wk = 0.0029674 k( 131) = ( 0.1527778 0.1527778 0.3055556), wk = 0.0029674 k( 132) = ( 0.1458333 0.1458333 0.2916667), wk = 0.0029674 k( 133) = ( 0.1388889 0.1388889 0.2777778), wk = 0.0029674 k( 134) = ( 0.1319444 0.1319444 0.2638889), wk = 0.0029674 k( 135) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0029674 k( 136) = ( 0.1180556 0.1180556 0.2361111), wk = 0.0029674 k( 137) = ( 0.1111111 0.1111111 0.2222222), wk = 0.0029674 k( 138) = ( 0.1041667 0.1041667 0.2083333), wk = 0.0029674 k( 139) = ( 0.0972222 0.0972222 0.1944444), wk = 0.0029674 k( 140) = ( 0.0902778 0.0902778 0.1805556), wk = 0.0029674 k( 141) = ( 0.0833333 0.0833333 0.1666667), wk = 0.0029674 k( 142) = ( 0.0763889 0.0763889 0.1527778), wk = 0.0029674 k( 143) = ( 0.0694444 0.0694444 0.1388889), wk = 0.0029674 k( 144) = ( 0.0625000 0.0625000 0.1250000), wk = 0.0029674 k( 145) = ( 0.0555556 0.0555556 0.1111111), wk = 0.0029674 k( 146) = ( 0.0486111 0.0486111 0.0972222), wk = 0.0029674 k( 147) = ( 0.0416667 0.0416667 0.0833333), wk = 0.0029674 k( 148) = ( 0.0347222 0.0347222 0.0694444), wk = 0.0029674 k( 149) = ( 0.0277778 0.0277778 0.0555556), wk = 0.0029674 k( 150) = ( 0.0208333 0.0208333 0.0416667), wk = 0.0029674 k( 151) = ( 0.0138889 0.0138889 0.0277778), wk = 0.0029674 k( 152) = ( 0.0069444 0.0069444 0.0138889), wk = 0.0029674 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 155) = ( 0.0113636 0.0113636 0.0113636), wk = 0.0029674 k( 156) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0029674 k( 157) = ( 0.0340909 0.0340909 0.0340909), wk = 0.0029674 k( 158) = ( 0.0454546 0.0454546 0.0454545), wk = 0.0029674 k( 159) = ( 0.0568182 0.0568182 0.0568182), wk = 0.0029674 k( 160) = ( 0.0681818 0.0681818 0.0681818), wk = 0.0029674 k( 161) = ( 0.0795455 0.0795455 0.0795455), wk = 0.0029674 k( 162) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0029674 k( 163) = ( 0.1022727 0.1022727 0.1022727), wk = 0.0029674 k( 164) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0029674 k( 165) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0029674 k( 166) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0029674 k( 167) = ( 0.1477273 0.1477273 0.1477273), wk = 0.0029674 k( 168) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0029674 k( 169) = ( 0.1704546 0.1704546 0.1704546), wk = 0.0029674 k( 170) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0029674 k( 171) = ( 0.1931818 0.1931818 0.1931818), wk = 0.0029674 k( 172) = ( 0.2045454 0.2045454 0.2045454), wk = 0.0029674 k( 173) = ( 0.2159091 0.2159091 0.2159091), wk = 0.0029674 k( 174) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0029674 k( 175) = ( 0.2386364 0.2386364 0.2386364), wk = 0.0029674 k( 176) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029674 k( 177) = ( 0.2613636 0.2613636 0.2613636), wk = 0.0029674 k( 178) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0029674 k( 179) = ( 0.2840909 0.2840909 0.2840909), wk = 0.0029674 k( 180) = ( 0.2954545 0.2954545 0.2954545), wk = 0.0029674 k( 181) = ( 0.3068182 0.3068182 0.3068182), wk = 0.0029674 k( 182) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0029674 k( 183) = ( 0.3295455 0.3295455 0.3295455), wk = 0.0029674 k( 184) = ( 0.3409091 0.3409091 0.3409091), wk = 0.0029674 k( 185) = ( 0.3522727 0.3522727 0.3522727), wk = 0.0029674 k( 186) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0029674 k( 187) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0029674 k( 188) = ( 0.3863636 0.3863636 0.3863636), wk = 0.0029674 k( 189) = ( 0.3977273 0.3977273 0.3977273), wk = 0.0029674 k( 190) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0029674 k( 191) = ( 0.4204545 0.4204545 0.4204545), wk = 0.0029674 k( 192) = ( 0.4318182 0.4318182 0.4318182), wk = 0.0029674 k( 193) = ( 0.4431818 0.4431818 0.4431818), wk = 0.0029674 k( 194) = ( 0.4545455 0.4545455 0.4545454), wk = 0.0029674 k( 195) = ( 0.4659091 0.4659091 0.4659091), wk = 0.0029674 k( 196) = ( 0.4772727 0.4772727 0.4772727), wk = 0.0029674 k( 197) = ( 0.4886364 0.4886364 0.4886364), wk = 0.0029674 k( 198) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 199) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 200) = ( 0.5040323 0.4919355 0.5040323), wk = 0.0029674 k( 201) = ( 0.5080645 0.4838710 0.5080645), wk = 0.0029674 k( 202) = ( 0.5120968 0.4758064 0.5120968), wk = 0.0029674 k( 203) = ( 0.5161290 0.4677419 0.5161290), wk = 0.0029674 k( 204) = ( 0.5201613 0.4596774 0.5201613), wk = 0.0029674 k( 205) = ( 0.5241936 0.4516129 0.5241936), wk = 0.0029674 k( 206) = ( 0.5282258 0.4435484 0.5282258), wk = 0.0029674 k( 207) = ( 0.5322581 0.4354839 0.5322581), wk = 0.0029674 k( 208) = ( 0.5362903 0.4274193 0.5362903), wk = 0.0029674 k( 209) = ( 0.5403226 0.4193548 0.5403226), wk = 0.0029674 k( 210) = ( 0.5443548 0.4112903 0.5443548), wk = 0.0029674 k( 211) = ( 0.5483871 0.4032258 0.5483871), wk = 0.0029674 k( 212) = ( 0.5524193 0.3951613 0.5524193), wk = 0.0029674 k( 213) = ( 0.5564516 0.3870968 0.5564516), wk = 0.0029674 k( 214) = ( 0.5604839 0.3790323 0.5604839), wk = 0.0029674 k( 215) = ( 0.5645161 0.3709677 0.5645161), wk = 0.0029674 k( 216) = ( 0.5685484 0.3629032 0.5685484), wk = 0.0029674 k( 217) = ( 0.5725807 0.3548387 0.5725807), wk = 0.0029674 k( 218) = ( 0.5766129 0.3467742 0.5766129), wk = 0.0029674 k( 219) = ( 0.5806452 0.3387097 0.5806452), wk = 0.0029674 k( 220) = ( 0.5846774 0.3306452 0.5846774), wk = 0.0029674 k( 221) = ( 0.5887097 0.3225807 0.5887097), wk = 0.0029674 k( 222) = ( 0.5927419 0.3145161 0.5927419), wk = 0.0029674 k( 223) = ( 0.5967742 0.3064516 0.5967742), wk = 0.0029674 k( 224) = ( 0.6008064 0.2983871 0.6008064), wk = 0.0029674 k( 225) = ( 0.6048387 0.2903226 0.6048387), wk = 0.0029674 k( 226) = ( 0.6088710 0.2822581 0.6088710), wk = 0.0029674 k( 227) = ( 0.6129032 0.2741935 0.6129032), wk = 0.0029674 k( 228) = ( 0.6169355 0.2661290 0.6169355), wk = 0.0029674 k( 229) = ( 0.6209677 0.2580645 0.6209677), wk = 0.0029674 k( 230) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029674 k( 231) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029674 k( 232) = ( 0.6180556 0.2500000 0.6319444), wk = 0.0029674 k( 233) = ( 0.6111111 0.2500000 0.6388889), wk = 0.0029674 k( 234) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0029674 k( 235) = ( 0.5972222 0.2500000 0.6527778), wk = 0.0029674 k( 236) = ( 0.5902778 0.2500000 0.6597222), wk = 0.0029674 k( 237) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0029674 k( 238) = ( 0.5763889 0.2500000 0.6736111), wk = 0.0029674 k( 239) = ( 0.5694444 0.2500000 0.6805556), wk = 0.0029674 k( 240) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0029674 k( 241) = ( 0.5555556 0.2500000 0.6944444), wk = 0.0029674 k( 242) = ( 0.5486111 0.2500000 0.7013889), wk = 0.0029674 k( 243) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0029674 k( 244) = ( 0.5347222 0.2500000 0.7152778), wk = 0.0029674 k( 245) = ( 0.5277778 0.2500000 0.7222222), wk = 0.0029674 k( 246) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0029674 k( 247) = ( 0.5138889 0.2500000 0.7361111), wk = 0.0029674 k( 248) = ( 0.5069444 0.2500000 0.7430556), wk = 0.0029674 k( 249) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029674 k( 250) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029674 k( 251) = ( 0.5000000 0.2569444 0.7430556), wk = 0.0029674 k( 252) = ( 0.5000000 0.2638889 0.7361111), wk = 0.0029674 k( 253) = ( 0.5000000 0.2708333 0.7291667), wk = 0.0029674 k( 254) = ( 0.5000000 0.2777778 0.7222222), wk = 0.0029674 k( 255) = ( 0.5000000 0.2847222 0.7152778), wk = 0.0029674 k( 256) = ( 0.5000000 0.2916667 0.7083333), wk = 0.0029674 k( 257) = ( 0.5000000 0.2986111 0.7013889), wk = 0.0029674 k( 258) = ( 0.5000000 0.3055556 0.6944444), wk = 0.0029674 k( 259) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0029674 k( 260) = ( 0.5000000 0.3194444 0.6805556), wk = 0.0029674 k( 261) = ( 0.5000000 0.3263889 0.6736111), wk = 0.0029674 k( 262) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0029674 k( 263) = ( 0.5000000 0.3402778 0.6597222), wk = 0.0029674 k( 264) = ( 0.5000000 0.3472222 0.6527778), wk = 0.0029674 k( 265) = ( 0.5000000 0.3541667 0.6458333), wk = 0.0029674 k( 266) = ( 0.5000000 0.3611111 0.6388889), wk = 0.0029674 k( 267) = ( 0.5000000 0.3680556 0.6319444), wk = 0.0029674 k( 268) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0029674 k( 269) = ( 0.5000000 0.3819444 0.6180556), wk = 0.0029674 k( 270) = ( 0.5000000 0.3888889 0.6111111), wk = 0.0029674 k( 271) = ( 0.5000000 0.3958333 0.6041667), wk = 0.0029674 k( 272) = ( 0.5000000 0.4027778 0.5972222), wk = 0.0029674 k( 273) = ( 0.5000000 0.4097222 0.5902778), wk = 0.0029674 k( 274) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0029674 k( 275) = ( 0.5000000 0.4236111 0.5763889), wk = 0.0029674 k( 276) = ( 0.5000000 0.4305556 0.5694444), wk = 0.0029674 k( 277) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0029674 k( 278) = ( 0.5000000 0.4444444 0.5555556), wk = 0.0029674 k( 279) = ( 0.5000000 0.4513889 0.5486111), wk = 0.0029674 k( 280) = ( 0.5000000 0.4583333 0.5416667), wk = 0.0029674 k( 281) = ( 0.5000000 0.4652778 0.5347222), wk = 0.0029674 k( 282) = ( 0.5000000 0.4722222 0.5277778), wk = 0.0029674 k( 283) = ( 0.5000000 0.4791667 0.5208333), wk = 0.0029674 k( 284) = ( 0.5000000 0.4861111 0.5138889), wk = 0.0029674 k( 285) = ( 0.5000000 0.4930556 0.5069444), wk = 0.0029674 k( 286) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 287) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 288) = ( 0.4959677 0.4959677 0.5080645), wk = 0.0029674 k( 289) = ( 0.4919355 0.4919355 0.5161290), wk = 0.0029674 k( 290) = ( 0.4879032 0.4879032 0.5241936), wk = 0.0029674 k( 291) = ( 0.4838710 0.4838710 0.5322581), wk = 0.0029674 k( 292) = ( 0.4798387 0.4798387 0.5403226), wk = 0.0029674 k( 293) = ( 0.4758064 0.4758064 0.5483871), wk = 0.0029674 k( 294) = ( 0.4717742 0.4717742 0.5564516), wk = 0.0029674 k( 295) = ( 0.4677419 0.4677419 0.5645161), wk = 0.0029674 k( 296) = ( 0.4637097 0.4637097 0.5725807), wk = 0.0029674 k( 297) = ( 0.4596774 0.4596774 0.5806452), wk = 0.0029674 k( 298) = ( 0.4556452 0.4556452 0.5887097), wk = 0.0029674 k( 299) = ( 0.4516129 0.4516129 0.5967742), wk = 0.0029674 k( 300) = ( 0.4475807 0.4475807 0.6048387), wk = 0.0029674 k( 301) = ( 0.4435484 0.4435484 0.6129032), wk = 0.0029674 k( 302) = ( 0.4395161 0.4395161 0.6209677), wk = 0.0029674 k( 303) = ( 0.4354839 0.4354839 0.6290323), wk = 0.0029674 k( 304) = ( 0.4314516 0.4314516 0.6370968), wk = 0.0029674 k( 305) = ( 0.4274193 0.4274193 0.6451613), wk = 0.0029674 k( 306) = ( 0.4233871 0.4233871 0.6532258), wk = 0.0029674 k( 307) = ( 0.4193548 0.4193548 0.6612903), wk = 0.0029674 k( 308) = ( 0.4153226 0.4153226 0.6693548), wk = 0.0029674 k( 309) = ( 0.4112903 0.4112903 0.6774193), wk = 0.0029674 k( 310) = ( 0.4072581 0.4072581 0.6854839), wk = 0.0029674 k( 311) = ( 0.4032258 0.4032258 0.6935484), wk = 0.0029674 k( 312) = ( 0.3991936 0.3991936 0.7016129), wk = 0.0029674 k( 313) = ( 0.3951613 0.3951613 0.7096774), wk = 0.0029674 k( 314) = ( 0.3911290 0.3911290 0.7177419), wk = 0.0029674 k( 315) = ( 0.3870968 0.3870968 0.7258064), wk = 0.0029674 k( 316) = ( 0.3830645 0.3830645 0.7338710), wk = 0.0029674 k( 317) = ( 0.3790323 0.3790323 0.7419355), wk = 0.0029674 k( 318) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029674 k( 319) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029674 k( 320) = ( 0.6180556 0.2361111 0.6180556), wk = 0.0029674 k( 321) = ( 0.6111111 0.2222222 0.6111111), wk = 0.0029674 k( 322) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0029674 k( 323) = ( 0.5972222 0.1944444 0.5972222), wk = 0.0029674 k( 324) = ( 0.5902778 0.1805556 0.5902778), wk = 0.0029674 k( 325) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0029674 k( 326) = ( 0.5763889 0.1527778 0.5763889), wk = 0.0029674 k( 327) = ( 0.5694444 0.1388889 0.5694444), wk = 0.0029674 k( 328) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0029674 k( 329) = ( 0.5555556 0.1111111 0.5555556), wk = 0.0029674 k( 330) = ( 0.5486111 0.0972222 0.5486111), wk = 0.0029674 k( 331) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0029674 k( 332) = ( 0.5347222 0.0694444 0.5347222), wk = 0.0029674 k( 333) = ( 0.5277778 0.0555556 0.5277778), wk = 0.0029674 k( 334) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0029674 k( 335) = ( 0.5138889 0.0277778 0.5138889), wk = 0.0029674 k( 336) = ( 0.5069444 0.0138889 0.5069444), wk = 0.0029674 k( 337) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029674 Dense grid: 68681 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 17477 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 122, 34) NL pseudopotentials 0.06 Mb ( 61, 68) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1907) G-vector shells 0.00 Mb ( 482) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.25 Mb ( 122, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.07 Mb ( 68, 2, 34) The potential is recalculated from file : ./YBi.save/charge-density.dat Starting wfc are 44 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 2.5 secs Computing kpt #: 3 total cpu time spent up to now is 2.7 secs Computing kpt #: 4 total cpu time spent up to now is 2.9 secs Computing kpt #: 5 total cpu time spent up to now is 3.1 secs Computing kpt #: 6 total cpu time spent up to now is 3.3 secs Computing kpt #: 7 total cpu time spent up to now is 3.4 secs Computing kpt #: 8 total cpu time spent up to now is 3.6 secs Computing kpt #: 9 total cpu time spent up to now is 3.9 secs Computing kpt #: 10 total cpu time spent up to now is 4.1 secs Computing kpt #: 11 total cpu time spent up to now is 4.3 secs Computing kpt #: 12 total cpu time spent up to now is 4.5 secs Computing kpt #: 13 total cpu time spent up to now is 4.6 secs Computing kpt #: 14 total cpu time spent up to now is 4.8 secs Computing kpt #: 15 total cpu time spent up to now is 5.0 secs Computing kpt #: 16 total cpu time spent up to now is 5.2 secs Computing kpt #: 17 total cpu time spent up to now is 5.4 secs Computing kpt #: 18 total cpu time spent up to now is 5.5 secs Computing kpt #: 19 total cpu time spent up to now is 5.7 secs Computing kpt #: 20 total cpu time spent up to now is 5.9 secs Computing kpt #: 21 total cpu time spent up to now is 6.1 secs Computing kpt #: 22 total cpu time spent up to now is 6.3 secs Computing kpt #: 23 total cpu time spent up to now is 6.4 secs Computing kpt #: 24 total cpu time spent up to now is 6.6 secs Computing kpt #: 25 total cpu time spent up to now is 6.8 secs Computing kpt #: 26 total cpu time spent up to now is 7.0 secs Computing kpt #: 27 total cpu time spent up to now is 7.2 secs Computing kpt #: 28 total cpu time spent up to now is 7.3 secs Computing kpt #: 29 total cpu time spent up to now is 7.5 secs Computing kpt #: 30 total cpu time spent up to now is 7.7 secs Computing kpt #: 31 total cpu time spent up to now is 7.9 secs Computing kpt #: 32 total cpu time spent up to now is 8.1 secs Computing kpt #: 33 total cpu time spent up to now is 8.2 secs Computing kpt #: 34 total cpu time spent up to now is 8.4 secs Computing kpt #: 35 total cpu time spent up to now is 8.6 secs Computing kpt #: 36 total cpu time spent up to now is 8.8 secs Computing kpt #: 37 total cpu time spent up to now is 9.1 secs Computing kpt #: 38 total cpu time spent up to now is 9.3 secs Computing kpt #: 39 total cpu time spent up to now is 9.6 secs Computing kpt #: 40 total cpu time spent up to now is 9.8 secs Computing kpt #: 41 total cpu time spent up to now is 10.0 secs Computing kpt #: 42 total cpu time spent up to now is 10.3 secs Computing kpt #: 43 total cpu time spent up to now is 10.5 secs Computing kpt #: 44 total cpu time spent up to now is 10.7 secs Computing kpt #: 45 total cpu time spent up to now is 10.9 secs Computing kpt #: 46 total cpu time spent up to now is 11.1 secs Computing kpt #: 47 total cpu time spent up to now is 11.3 secs Computing kpt #: 48 total cpu time spent up to now is 11.5 secs Computing kpt #: 49 total cpu time spent up to now is 11.7 secs Computing kpt #: 50 total cpu time spent up to now is 11.9 secs Computing kpt #: 51 total cpu time spent up to now is 12.1 secs Computing kpt #: 52 total cpu time spent up to now is 12.3 secs Computing kpt #: 53 total cpu time spent up to now is 12.5 secs Computing kpt #: 54 total cpu time spent up to now is 12.7 secs Computing kpt #: 55 total cpu time spent up to now is 12.9 secs Computing kpt #: 56 total cpu time spent up to now is 13.1 secs Computing kpt #: 57 total cpu time spent up to now is 13.3 secs Computing kpt #: 58 total cpu time spent up to now is 13.5 secs Computing kpt #: 59 total cpu time spent up to now is 13.7 secs Computing kpt #: 60 total cpu time spent up to now is 14.0 secs Computing kpt #: 61 total cpu time spent up to now is 14.2 secs Computing kpt #: 62 total cpu time spent up to now is 14.4 secs Computing kpt #: 63 total cpu time spent up to now is 14.6 secs Computing kpt #: 64 total cpu time spent up to now is 14.7 secs Computing kpt #: 65 total cpu time spent up to now is 14.9 secs Computing kpt #: 66 total cpu time spent up to now is 15.1 secs Computing kpt #: 67 total cpu time spent up to now is 15.3 secs Computing kpt #: 68 total cpu time spent up to now is 15.5 secs Computing kpt #: 69 total cpu time spent up to now is 15.7 secs Computing kpt #: 70 total cpu time spent up to now is 15.9 secs Computing kpt #: 71 total cpu time spent up to now is 16.1 secs Computing kpt #: 72 total cpu time spent up to now is 16.3 secs Computing kpt #: 73 total cpu time spent up to now is 16.5 secs Computing kpt #: 74 total cpu time spent up to now is 16.7 secs Computing kpt #: 75 total cpu time spent up to now is 16.8 secs Computing kpt #: 76 total cpu time spent up to now is 17.0 secs Computing kpt #: 77 total cpu time spent up to now is 17.2 secs Computing kpt #: 78 total cpu time spent up to now is 17.4 secs Computing kpt #: 79 total cpu time spent up to now is 17.6 secs Computing kpt #: 80 total cpu time spent up to now is 17.8 secs Computing kpt #: 81 total cpu time spent up to now is 18.0 secs Computing kpt #: 82 total cpu time spent up to now is 18.2 secs Computing kpt #: 83 total cpu time spent up to now is 18.4 secs Computing kpt #: 84 total cpu time spent up to now is 18.6 secs Computing kpt #: 85 total cpu time spent up to now is 18.8 secs Computing kpt #: 86 total cpu time spent up to now is 19.0 secs Computing kpt #: 87 total cpu time spent up to now is 19.2 secs Computing kpt #: 88 total cpu time spent up to now is 19.4 secs Computing kpt #: 89 total cpu time spent up to now is 19.6 secs Computing kpt #: 90 total cpu time spent up to now is 19.8 secs Computing kpt #: 91 total cpu time spent up to now is 20.0 secs Computing kpt #: 92 total cpu time spent up to now is 20.2 secs Computing kpt #: 93 total cpu time spent up to now is 20.3 secs Computing kpt #: 94 total cpu time spent up to now is 20.5 secs Computing kpt #: 95 total cpu time spent up to now is 20.7 secs Computing kpt #: 96 total cpu time spent up to now is 20.9 secs Computing kpt #: 97 total cpu time spent up to now is 21.1 secs Computing kpt #: 98 total cpu time spent up to now is 21.3 secs Computing kpt #: 99 total cpu time spent up to now is 21.5 secs Computing kpt #: 100 total cpu time spent up to now is 21.7 secs Computing kpt #: 101 total cpu time spent up to now is 21.9 secs Computing kpt #: 102 total cpu time spent up to now is 22.0 secs Computing kpt #: 103 total cpu time spent up to now is 22.2 secs Computing kpt #: 104 total cpu time spent up to now is 22.4 secs Computing kpt #: 105 total cpu time spent up to now is 22.6 secs Computing kpt #: 106 total cpu time spent up to now is 22.7 secs Computing kpt #: 107 total cpu time spent up to now is 22.9 secs Computing kpt #: 108 total cpu time spent up to now is 23.1 secs Computing kpt #: 109 total cpu time spent up to now is 23.2 secs Computing kpt #: 110 total cpu time spent up to now is 23.4 secs Computing kpt #: 111 total cpu time spent up to now is 23.6 secs Computing kpt #: 112 total cpu time spent up to now is 23.8 secs Computing kpt #: 113 total cpu time spent up to now is 23.9 secs Computing kpt #: 114 total cpu time spent up to now is 24.1 secs Computing kpt #: 115 total cpu time spent up to now is 24.3 secs Computing kpt #: 116 total cpu time spent up to now is 24.4 secs Computing kpt #: 117 total cpu time spent up to now is 24.6 secs Computing kpt #: 118 total cpu time spent up to now is 24.8 secs Computing kpt #: 119 total cpu time spent up to now is 25.0 secs Computing kpt #: 120 total cpu time spent up to now is 25.1 secs Computing kpt #: 121 total cpu time spent up to now is 25.3 secs Computing kpt #: 122 total cpu time spent up to now is 25.4 secs Computing kpt #: 123 total cpu time spent up to now is 25.6 secs Computing kpt #: 124 total cpu time spent up to now is 25.8 secs Computing kpt #: 125 total cpu time spent up to now is 26.0 secs Computing kpt #: 126 total cpu time spent up to now is 26.1 secs Computing kpt #: 127 total cpu time spent up to now is 26.3 secs Computing kpt #: 128 total cpu time spent up to now is 26.5 secs Computing kpt #: 129 total cpu time spent up to now is 26.6 secs Computing kpt #: 130 total cpu time spent up to now is 26.8 secs Computing kpt #: 131 total cpu time spent up to now is 27.0 secs Computing kpt #: 132 total cpu time spent up to now is 27.1 secs Computing kpt #: 133 total cpu time spent up to now is 27.3 secs Computing kpt #: 134 total cpu time spent up to now is 27.4 secs Computing kpt #: 135 total cpu time spent up to now is 27.6 secs Computing kpt #: 136 total cpu time spent up to now is 27.8 secs Computing kpt #: 137 total cpu time spent up to now is 27.9 secs Computing kpt #: 138 total cpu time spent up to now is 28.1 secs Computing kpt #: 139 total cpu time spent up to now is 28.3 secs Computing kpt #: 140 total cpu time spent up to now is 28.4 secs Computing kpt #: 141 total cpu time spent up to now is 28.6 secs Computing kpt #: 142 total cpu time spent up to now is 28.8 secs Computing kpt #: 143 total cpu time spent up to now is 28.9 secs Computing kpt #: 144 total cpu time spent up to now is 29.1 secs Computing kpt #: 145 total cpu time spent up to now is 29.3 secs Computing kpt #: 146 total cpu time spent up to now is 29.5 secs Computing kpt #: 147 total cpu time spent up to now is 29.6 secs Computing kpt #: 148 total cpu time spent up to now is 29.8 secs Computing kpt #: 149 total cpu time spent up to now is 30.0 secs Computing kpt #: 150 total cpu time spent up to now is 30.2 secs Computing kpt #: 151 total cpu time spent up to now is 30.4 secs Computing kpt #: 152 total cpu time spent up to now is 30.6 secs Computing kpt #: 153 total cpu time spent up to now is 30.8 secs Computing kpt #: 154 total cpu time spent up to now is 31.0 secs Computing kpt #: 155 total cpu time spent up to now is 31.2 secs Computing kpt #: 156 total cpu time spent up to now is 31.5 secs Computing kpt #: 157 total cpu time spent up to now is 31.6 secs Computing kpt #: 158 total cpu time spent up to now is 31.8 secs Computing kpt #: 159 total cpu time spent up to now is 32.0 secs Computing kpt #: 160 total cpu time spent up to now is 32.2 secs Computing kpt #: 161 total cpu time spent up to now is 32.4 secs Computing kpt #: 162 total cpu time spent up to now is 32.6 secs Computing kpt #: 163 total cpu time spent up to now is 32.8 secs Computing kpt #: 164 total cpu time spent up to now is 33.0 secs Computing kpt #: 165 total cpu time spent up to now is 33.2 secs Computing kpt #: 166 total cpu time spent up to now is 33.4 secs Computing kpt #: 167 total cpu time spent up to now is 33.6 secs Computing kpt #: 168 total cpu time spent up to now is 33.8 secs Computing kpt #: 169 total cpu time spent up to now is 34.1 secs Computing kpt #: 170 total cpu time spent up to now is 34.3 secs Computing kpt #: 171 total cpu time spent up to now is 34.5 secs Computing kpt #: 172 total cpu time spent up to now is 34.7 secs Computing kpt #: 173 total cpu time spent up to now is 34.9 secs Computing kpt #: 174 total cpu time spent up to now is 35.1 secs Computing kpt #: 175 total cpu time spent up to now is 35.3 secs Computing kpt #: 176 total cpu time spent up to now is 35.4 secs Computing kpt #: 177 total cpu time spent up to now is 35.6 secs Computing kpt #: 178 total cpu time spent up to now is 35.8 secs Computing kpt #: 179 total cpu time spent up to now is 36.0 secs Computing kpt #: 180 total cpu time spent up to now is 36.2 secs Computing kpt #: 181 total cpu time spent up to now is 36.4 secs Computing kpt #: 182 total cpu time spent up to now is 36.6 secs Computing kpt #: 183 total cpu time spent up to now is 36.8 secs Computing kpt #: 184 total cpu time spent up to now is 37.1 secs Computing kpt #: 185 total cpu time spent up to now is 37.3 secs Computing kpt #: 186 total cpu time spent up to now is 37.6 secs Computing kpt #: 187 total cpu time spent up to now is 37.8 secs Computing kpt #: 188 total cpu time spent up to now is 38.0 secs Computing kpt #: 189 total cpu time spent up to now is 38.2 secs Computing kpt #: 190 total cpu time spent up to now is 38.3 secs Computing kpt #: 191 total cpu time spent up to now is 38.5 secs Computing kpt #: 192 total cpu time spent up to now is 38.7 secs Computing kpt #: 193 total cpu time spent up to now is 38.9 secs Computing kpt #: 194 total cpu time spent up to now is 39.0 secs Computing kpt #: 195 total cpu time spent up to now is 39.2 secs Computing kpt #: 196 total cpu time spent up to now is 39.4 secs Computing kpt #: 197 total cpu time spent up to now is 39.5 secs Computing kpt #: 198 total cpu time spent up to now is 39.7 secs Computing kpt #: 199 total cpu time spent up to now is 39.8 secs Computing kpt #: 200 total cpu time spent up to now is 40.0 secs Computing kpt #: 201 total cpu time spent up to now is 40.2 secs Computing kpt #: 202 total cpu time spent up to now is 40.3 secs Computing kpt #: 203 total cpu time spent up to now is 40.5 secs Computing kpt #: 204 total cpu time spent up to now is 40.7 secs Computing kpt #: 205 total cpu time spent up to now is 40.9 secs Computing kpt #: 206 total cpu time spent up to now is 41.0 secs Computing kpt #: 207 total cpu time spent up to now is 41.2 secs Computing kpt #: 208 total cpu time spent up to now is 41.4 secs Computing kpt #: 209 total cpu time spent up to now is 41.6 secs Computing kpt #: 210 total cpu time spent up to now is 41.8 secs Computing kpt #: 211 total cpu time spent up to now is 42.0 secs Computing kpt #: 212 total cpu time spent up to now is 42.2 secs Computing kpt #: 213 total cpu time spent up to now is 42.4 secs Computing kpt #: 214 total cpu time spent up to now is 42.6 secs Computing kpt #: 215 total cpu time spent up to now is 42.8 secs Computing kpt #: 216 total cpu time spent up to now is 43.0 secs Computing kpt #: 217 total cpu time spent up to now is 43.2 secs Computing kpt #: 218 total cpu time spent up to now is 43.4 secs Computing kpt #: 219 total cpu time spent up to now is 43.6 secs Computing kpt #: 220 total cpu time spent up to now is 43.8 secs Computing kpt #: 221 total cpu time spent up to now is 44.0 secs Computing kpt #: 222 total cpu time spent up to now is 44.1 secs Computing kpt #: 223 total cpu time spent up to now is 44.3 secs Computing kpt #: 224 total cpu time spent up to now is 44.5 secs Computing kpt #: 225 total cpu time spent up to now is 44.7 secs Computing kpt #: 226 total cpu time spent up to now is 44.9 secs Computing kpt #: 227 total cpu time spent up to now is 45.1 secs Computing kpt #: 228 total cpu time spent up to now is 45.2 secs Computing kpt #: 229 total cpu time spent up to now is 45.4 secs Computing kpt #: 230 total cpu time spent up to now is 45.6 secs Computing kpt #: 231 total cpu time spent up to now is 45.8 secs Computing kpt #: 232 total cpu time spent up to now is 46.0 secs Computing kpt #: 233 total cpu time spent up to now is 46.2 secs Computing kpt #: 234 total cpu time spent up to now is 46.4 secs Computing kpt #: 235 total cpu time spent up to now is 46.6 secs Computing kpt #: 236 total cpu time spent up to now is 46.8 secs Computing kpt #: 237 total cpu time spent up to now is 47.0 secs Computing kpt #: 238 total cpu time spent up to now is 47.2 secs Computing kpt #: 239 total cpu time spent up to now is 47.4 secs Computing kpt #: 240 total cpu time spent up to now is 47.6 secs Computing kpt #: 241 total cpu time spent up to now is 47.8 secs Computing kpt #: 242 total cpu time spent up to now is 47.9 secs Computing kpt #: 243 total cpu time spent up to now is 48.1 secs Computing kpt #: 244 total cpu time spent up to now is 48.3 secs Computing kpt #: 245 total cpu time spent up to now is 48.5 secs Computing kpt #: 246 total cpu time spent up to now is 48.7 secs Computing kpt #: 247 total cpu time spent up to now is 48.9 secs Computing kpt #: 248 total cpu time spent up to now is 49.1 secs Computing kpt #: 249 total cpu time spent up to now is 49.3 secs Computing kpt #: 250 total cpu time spent up to now is 49.5 secs Computing kpt #: 251 total cpu time spent up to now is 49.7 secs Computing kpt #: 252 total cpu time spent up to now is 49.9 secs Computing kpt #: 253 total cpu time spent up to now is 50.1 secs Computing kpt #: 254 total cpu time spent up to now is 50.3 secs Computing kpt #: 255 total cpu time spent up to now is 50.5 secs Computing kpt #: 256 total cpu time spent up to now is 50.6 secs Computing kpt #: 257 total cpu time spent up to now is 50.8 secs Computing kpt #: 258 total cpu time spent up to now is 51.0 secs Computing kpt #: 259 total cpu time spent up to now is 51.2 secs Computing kpt #: 260 total cpu time spent up to now is 51.4 secs Computing kpt #: 261 total cpu time spent up to now is 51.6 secs Computing kpt #: 262 total cpu time spent up to now is 51.8 secs Computing kpt #: 263 total cpu time spent up to now is 52.0 secs Computing kpt #: 264 total cpu time spent up to now is 52.2 secs Computing kpt #: 265 total cpu time spent up to now is 52.4 secs Computing kpt #: 266 total cpu time spent up to now is 52.6 secs Computing kpt #: 267 total cpu time spent up to now is 52.8 secs Computing kpt #: 268 total cpu time spent up to now is 53.0 secs Computing kpt #: 269 total cpu time spent up to now is 53.2 secs Computing kpt #: 270 total cpu time spent up to now is 53.4 secs Computing kpt #: 271 total cpu time spent up to now is 53.7 secs Computing kpt #: 272 total cpu time spent up to now is 53.9 secs Computing kpt #: 273 total cpu time spent up to now is 54.1 secs Computing kpt #: 274 total cpu time spent up to now is 54.2 secs Computing kpt #: 275 total cpu time spent up to now is 54.4 secs Computing kpt #: 276 total cpu time spent up to now is 54.6 secs Computing kpt #: 277 total cpu time spent up to now is 54.8 secs Computing kpt #: 278 total cpu time spent up to now is 55.0 secs Computing kpt #: 279 total cpu time spent up to now is 55.2 secs Computing kpt #: 280 total cpu time spent up to now is 55.4 secs Computing kpt #: 281 total cpu time spent up to now is 55.5 secs Computing kpt #: 282 total cpu time spent up to now is 55.7 secs Computing kpt #: 283 total cpu time spent up to now is 55.9 secs Computing kpt #: 284 total cpu time spent up to now is 56.0 secs Computing kpt #: 285 total cpu time spent up to now is 56.2 secs Computing kpt #: 286 total cpu time spent up to now is 56.4 secs Computing kpt #: 287 total cpu time spent up to now is 56.5 secs Computing kpt #: 288 total cpu time spent up to now is 56.7 secs Computing kpt #: 289 total cpu time spent up to now is 56.9 secs Computing kpt #: 290 total cpu time spent up to now is 57.0 secs Computing kpt #: 291 total cpu time spent up to now is 57.2 secs Computing kpt #: 292 total cpu time spent up to now is 57.4 secs Computing kpt #: 293 total cpu time spent up to now is 57.6 secs Computing kpt #: 294 total cpu time spent up to now is 57.7 secs Computing kpt #: 295 total cpu time spent up to now is 57.9 secs Computing kpt #: 296 total cpu time spent up to now is 58.1 secs Computing kpt #: 297 total cpu time spent up to now is 58.3 secs Computing kpt #: 298 total cpu time spent up to now is 58.5 secs Computing kpt #: 299 total cpu time spent up to now is 58.7 secs Computing kpt #: 300 total cpu time spent up to now is 58.9 secs Computing kpt #: 301 total cpu time spent up to now is 59.1 secs Computing kpt #: 302 total cpu time spent up to now is 59.3 secs Computing kpt #: 303 total cpu time spent up to now is 59.5 secs Computing kpt #: 304 total cpu time spent up to now is 59.7 secs Computing kpt #: 305 total cpu time spent up to now is 59.9 secs Computing kpt #: 306 total cpu time spent up to now is 60.0 secs Computing kpt #: 307 total cpu time spent up to now is 60.2 secs Computing kpt #: 308 total cpu time spent up to now is 60.4 secs Computing kpt #: 309 total cpu time spent up to now is 60.6 secs Computing kpt #: 310 total cpu time spent up to now is 60.8 secs Computing kpt #: 311 total cpu time spent up to now is 60.9 secs Computing kpt #: 312 total cpu time spent up to now is 61.1 secs Computing kpt #: 313 total cpu time spent up to now is 61.3 secs Computing kpt #: 314 total cpu time spent up to now is 61.5 secs Computing kpt #: 315 total cpu time spent up to now is 61.7 secs Computing kpt #: 316 total cpu time spent up to now is 61.9 secs Computing kpt #: 317 total cpu time spent up to now is 62.0 secs Computing kpt #: 318 total cpu time spent up to now is 62.2 secs Computing kpt #: 319 total cpu time spent up to now is 62.4 secs Computing kpt #: 320 total cpu time spent up to now is 62.6 secs Computing kpt #: 321 total cpu time spent up to now is 62.8 secs Computing kpt #: 322 total cpu time spent up to now is 63.0 secs Computing kpt #: 323 total cpu time spent up to now is 63.2 secs Computing kpt #: 324 total cpu time spent up to now is 63.4 secs Computing kpt #: 325 total cpu time spent up to now is 63.6 secs Computing kpt #: 326 total cpu time spent up to now is 63.8 secs Computing kpt #: 327 total cpu time spent up to now is 64.0 secs Computing kpt #: 328 total cpu time spent up to now is 64.3 secs Computing kpt #: 329 total cpu time spent up to now is 64.5 secs Computing kpt #: 330 total cpu time spent up to now is 64.7 secs Computing kpt #: 331 total cpu time spent up to now is 64.9 secs Computing kpt #: 332 total cpu time spent up to now is 65.1 secs Computing kpt #: 333 total cpu time spent up to now is 65.3 secs Computing kpt #: 334 total cpu time spent up to now is 65.5 secs Computing kpt #: 335 total cpu time spent up to now is 65.7 secs Computing kpt #: 336 total cpu time spent up to now is 65.9 secs Computing kpt #: 337 total cpu time spent up to now is 66.1 secs ethr = 3.85E-08, avg # of iterations = 15.3 total cpu time spent up to now is 66.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2133 PWs) bands (ev): -32.1654 -32.1654 -13.1305 -13.1305 -12.5519 -12.5519 -12.5519 -12.5519 -11.6859 -11.6859 -11.6859 -11.6859 -9.6005 -9.6005 -9.6005 -9.6005 -9.5622 -9.5622 -0.2250 -0.2250 10.0486 10.0486 11.9555 11.9555 11.9555 11.9555 12.0444 12.0444 12.5557 12.5557 12.5557 12.5557 12.6773 12.6773 k = 0.0098-0.0057 0.0080 ( 2125 PWs) bands (ev): -32.1654 -32.1654 -13.1306 -13.1306 -12.5520 -12.5520 -12.5519 -12.5519 -11.6859 -11.6859 -11.6859 -11.6859 -9.6005 -9.6005 -9.6004 -9.6004 -9.5622 -9.5622 -0.2239 -0.2239 10.0413 10.0413 11.9503 11.9503 11.9554 11.9554 12.0355 12.0355 12.4611 12.4611 12.5693 12.5693 12.6779 12.6779 k = 0.0196-0.0113 0.0160 ( 2133 PWs) bands (ev): -32.1654 -32.1654 -13.1308 -13.1308 -12.5523 -12.5523 -12.5519 -12.5519 -11.6860 -11.6860 -11.6858 -11.6858 -9.6005 -9.6005 -9.6000 -9.6000 -9.5621 -9.5621 -0.2204 -0.2204 10.0196 10.0196 11.9332 11.9332 11.9492 11.9492 12.0134 12.0134 12.3324 12.3324 12.6070 12.6070 12.6797 12.6797 k = 0.0294-0.0170 0.0240 ( 2145 PWs) bands (ev): -32.1654 -32.1654 -13.1313 -13.1313 -12.5527 -12.5527 -12.5519 -12.5519 -11.6862 -11.6862 -11.6858 -11.6858 -9.6004 -9.6004 -9.5994 -9.5994 -9.5620 -9.5620 -0.2147 -0.2147 9.9841 9.9841 11.9008 11.9008 11.9142 11.9142 11.9882 11.9882 12.2365 12.2365 12.6619 12.6619 12.6828 12.6828 k = 0.0392-0.0226 0.0320 ( 2149 PWs) bands (ev): -32.1654 -32.1654 -13.1319 -13.1319 -12.5533 -12.5533 -12.5519 -12.5519 -11.6864 -11.6864 -11.6857 -11.6857 -9.6004 -9.6004 -9.5985 -9.5985 -9.5619 -9.5619 -0.2066 -0.2066 9.9358 9.9358 11.8256 11.8256 11.8543 11.8543 11.9648 11.9648 12.2050 12.2050 12.6867 12.6867 12.7287 12.7287 k = 0.0490-0.0283 0.0400 ( 2149 PWs) bands (ev): -32.1653 -32.1653 -13.1327 -13.1327 -12.5540 -12.5540 -12.5519 -12.5519 -11.6867 -11.6867 -11.6856 -11.6856 -9.6003 -9.6003 -9.5974 -9.5974 -9.5617 -9.5617 -0.1964 -0.1964 9.8759 9.8759 11.6992 11.6992 11.7993 11.7993 11.9416 11.9416 12.2240 12.2240 12.6920 12.6920 12.8027 12.8027 k = 0.0588-0.0340 0.0480 ( 2157 PWs) bands (ev): -32.1653 -32.1653 -13.1336 -13.1336 -12.5549 -12.5549 -12.5519 -12.5519 -11.6870 -11.6870 -11.6854 -11.6854 -9.6002 -9.6002 -9.5962 -9.5962 -9.5614 -9.5614 -0.1839 -0.1839 9.8056 9.8056 11.5608 11.5608 11.7401 11.7401 11.9167 11.9167 12.2687 12.2687 12.6985 12.6985 12.8816 12.8816 k = 0.0686-0.0396 0.0560 ( 2153 PWs) bands (ev): -32.1652 -32.1652 -13.1346 -13.1346 -12.5559 -12.5559 -12.5519 -12.5519 -11.6874 -11.6874 -11.6853 -11.6853 -9.6001 -9.6001 -9.5947 -9.5947 -9.5612 -9.5612 -0.1694 -0.1694 9.7260 9.7260 11.4221 11.4221 11.6795 11.6795 11.8895 11.8895 12.3274 12.3274 12.7060 12.7060 12.9639 12.9639 k = 0.0784-0.0453 0.0640 ( 2153 PWs) bands (ev): -32.1651 -32.1651 -13.1358 -13.1358 -12.5570 -12.5570 -12.5519 -12.5519 -11.6879 -11.6879 -11.6852 -11.6852 -9.6000 -9.6000 -9.5930 -9.5930 -9.5609 -9.5609 -0.1528 -0.1528 9.6385 9.6385 11.2877 11.2877 11.6188 11.6188 11.8597 11.8597 12.3953 12.3953 12.7147 12.7147 13.0483 13.0483 k = 0.0882-0.0509 0.0720 ( 2153 PWs) bands (ev): -32.1650 -32.1650 -13.1372 -13.1372 -12.5582 -12.5582 -12.5518 -12.5518 -11.6884 -11.6884 -11.6851 -11.6851 -9.5998 -9.5998 -9.5913 -9.5913 -9.5605 -9.5605 -0.1343 -0.1343 9.5442 9.5442 11.1596 11.1596 11.5587 11.5587 11.8273 11.8273 12.4696 12.4696 12.7246 12.7246 13.1341 13.1341 k = 0.0980-0.0566 0.0800 ( 2153 PWs) bands (ev): -32.1649 -32.1649 -13.1386 -13.1386 -12.5594 -12.5594 -12.5518 -12.5518 -11.6890 -11.6890 -11.6850 -11.6850 -9.5997 -9.5997 -9.5894 -9.5894 -9.5602 -9.5602 -0.1139 -0.1139 9.4444 9.4444 11.0387 11.0387 11.5000 11.5000 11.7924 11.7924 12.5487 12.5487 12.7354 12.7354 13.2146 13.2146 k = 0.1078-0.0623 0.0881 ( 2153 PWs) bands (ev): -32.1648 -32.1648 -13.1401 -13.1401 -12.5607 -12.5607 -12.5518 -12.5518 -11.6896 -11.6896 -11.6850 -11.6850 -9.5996 -9.5996 -9.5874 -9.5874 -9.5598 -9.5598 -0.0918 -0.0918 9.3401 9.3401 10.9255 10.9255 11.4429 11.4429 11.7554 11.7554 12.6314 12.6314 12.7474 12.7474 13.2405 13.2405 k = 0.1176-0.0679 0.0961 ( 2153 PWs) bands (ev): -32.1647 -32.1647 -13.1417 -13.1417 -12.5620 -12.5620 -12.5518 -12.5518 -11.6902 -11.6902 -11.6850 -11.6850 -9.5994 -9.5994 -9.5853 -9.5853 -9.5594 -9.5594 -0.0680 -0.0680 9.2327 9.2327 10.8197 10.8197 11.3876 11.3876 11.7164 11.7164 12.7166 12.7166 12.7604 12.7604 13.2673 13.2673 k = 0.1275-0.0736 0.1041 ( 2169 PWs) bands (ev): -32.1646 -32.1646 -13.1434 -13.1434 -12.5633 -12.5633 -12.5517 -12.5517 -11.6910 -11.6910 -11.6852 -11.6852 -9.5992 -9.5992 -9.5832 -9.5832 -9.5589 -9.5589 -0.0428 -0.0428 9.1232 9.1232 10.7213 10.7213 11.3345 11.3345 11.6757 11.6757 12.7743 12.7743 12.8036 12.8036 13.2951 13.2951 k = 0.1373-0.0792 0.1121 ( 2169 PWs) bands (ev): -32.1645 -32.1645 -13.1451 -13.1451 -12.5646 -12.5646 -12.5517 -12.5517 -11.6917 -11.6917 -11.6854 -11.6854 -9.5991 -9.5991 -9.5811 -9.5811 -9.5584 -9.5584 -0.0161 -0.0161 9.0128 9.0128 10.6299 10.6299 11.2836 11.2836 11.6337 11.6337 12.7892 12.7892 12.8916 12.8916 13.3242 13.3242 k = 0.1471-0.0849 0.1201 ( 2169 PWs) bands (ev): -32.1643 -32.1643 -13.1468 -13.1468 -12.5659 -12.5659 -12.5516 -12.5516 -11.6925 -11.6925 -11.6856 -11.6856 -9.5989 -9.5989 -9.5790 -9.5790 -9.5579 -9.5579 0.0117 0.0117 8.9024 8.9024 10.5449 10.5449 11.2349 11.2349 11.5905 11.5905 12.8051 12.8051 12.9800 12.9800 13.3548 13.3548 k = 0.1569-0.0906 0.1281 ( 2181 PWs) bands (ev): -32.1642 -32.1642 -13.1486 -13.1486 -12.5671 -12.5671 -12.5516 -12.5516 -11.6933 -11.6933 -11.6861 -11.6861 -9.5987 -9.5987 -9.5770 -9.5770 -9.5574 -9.5574 0.0406 0.0406 8.7931 8.7931 10.4661 10.4661 11.1887 11.1887 11.5463 11.5463 12.8218 12.8218 13.0682 13.0682 13.3868 13.3868 k = 0.1667-0.0962 0.1361 ( 2181 PWs) bands (ev): -32.1641 -32.1641 -13.1503 -13.1503 -12.5682 -12.5682 -12.5515 -12.5515 -11.6942 -11.6942 -11.6866 -11.6866 -9.5986 -9.5986 -9.5751 -9.5751 -9.5569 -9.5569 0.0703 0.0703 8.6857 8.6857 10.3928 10.3928 11.1449 11.1449 11.5016 11.5016 12.8394 12.8394 13.1557 13.1557 13.4204 13.4204 k = 0.1765-0.1019 0.1441 ( 2181 PWs) bands (ev): -32.1639 -32.1639 -13.1520 -13.1520 -12.5692 -12.5692 -12.5514 -12.5514 -11.6950 -11.6950 -11.6872 -11.6872 -9.5984 -9.5984 -9.5732 -9.5732 -9.5564 -9.5564 0.1008 0.1008 8.5810 8.5810 10.3249 10.3249 11.1035 11.1035 11.4563 11.4563 12.8578 12.8578 13.2417 13.2417 13.4556 13.4556 k = 0.1863-0.1075 0.1521 ( 2181 PWs) bands (ev): -32.1638 -32.1638 -13.1537 -13.1537 -12.5701 -12.5701 -12.5514 -12.5514 -11.6959 -11.6959 -11.6880 -11.6880 -9.5982 -9.5982 -9.5715 -9.5715 -9.5558 -9.5558 0.1319 0.1319 8.4797 8.4797 10.2618 10.2618 11.0647 11.0647 11.4109 11.4109 12.8770 12.8770 13.3257 13.3257 13.4925 13.4925 k = 0.1961-0.1132 0.1601 ( 2181 PWs) bands (ev): -32.1636 -32.1636 -13.1553 -13.1553 -12.5708 -12.5708 -12.5513 -12.5513 -11.6968 -11.6968 -11.6890 -11.6890 -9.5980 -9.5980 -9.5700 -9.5700 -9.5553 -9.5553 0.1633 0.1633 8.3823 8.3823 10.2032 10.2032 11.0283 11.0283 11.3654 11.3654 12.8968 12.8968 13.4069 13.4069 13.5313 13.5313 k = 0.2059-0.1189 0.1681 ( 2181 PWs) bands (ev): -32.1635 -32.1635 -13.1568 -13.1568 -12.5714 -12.5714 -12.5512 -12.5512 -11.6978 -11.6978 -11.6901 -11.6901 -9.5979 -9.5979 -9.5686 -9.5686 -9.5547 -9.5547 0.1949 0.1949 8.2895 8.2895 10.1489 10.1489 10.9944 10.9944 11.3201 11.3201 12.9173 12.9173 13.4843 13.4843 13.5726 13.5726 k = 0.2157-0.1245 0.1761 ( 2181 PWs) bands (ev): -32.1633 -32.1633 -13.1583 -13.1583 -12.5719 -12.5719 -12.5511 -12.5511 -11.6987 -11.6987 -11.6913 -11.6913 -9.5977 -9.5977 -9.5674 -9.5674 -9.5542 -9.5542 0.2265 0.2265 8.2015 8.2015 10.0986 10.0986 10.9630 10.9630 11.2750 11.2750 12.9384 12.9384 13.5559 13.5559 13.6178 13.6178 k = 0.2255-0.1302 0.1841 ( 2181 PWs) bands (ev): -32.1631 -32.1631 -13.1597 -13.1597 -12.5722 -12.5722 -12.5510 -12.5510 -11.6997 -11.6997 -11.6927 -11.6927 -9.5975 -9.5975 -9.5664 -9.5664 -9.5536 -9.5536 0.2578 0.2578 8.1189 8.1189 10.0520 10.0520 10.9341 10.9341 11.2305 11.2305 12.9599 12.9599 13.6185 13.6185 13.6696 13.6696 k = 0.2353-0.1358 0.1921 ( 2181 PWs) bands (ev): -32.1630 -32.1630 -13.1610 -13.1610 -12.5723 -12.5723 -12.5509 -12.5509 -11.7006 -11.7006 -11.6943 -11.6943 -9.5974 -9.5974 -9.5656 -9.5656 -9.5531 -9.5531 0.2889 0.2889 8.0418 8.0418 10.0089 10.0089 10.9075 10.9075 11.1866 11.1866 12.9819 12.9819 13.6712 13.6712 13.7283 13.7283 k = 0.2451-0.1415 0.2001 ( 2181 PWs) bands (ev): -32.1628 -32.1628 -13.1622 -13.1622 -12.5722 -12.5722 -12.5508 -12.5508 -11.7016 -11.7016 -11.6960 -11.6960 -9.5972 -9.5972 -9.5650 -9.5650 -9.5526 -9.5526 0.3193 0.3193 7.9706 7.9706 9.9692 9.9692 10.8833 10.8833 11.1434 11.1434 13.0043 13.0043 13.7186 13.7186 13.7890 13.7890 k = 0.2549-0.1472 0.2081 ( 2181 PWs) bands (ev): -32.1627 -32.1627 -13.1632 -13.1632 -12.5719 -12.5719 -12.5507 -12.5507 -11.7025 -11.7025 -11.6979 -11.6979 -9.5971 -9.5971 -9.5646 -9.5646 -9.5521 -9.5521 0.3491 0.3491 7.9053 7.9053 9.9326 9.9326 10.8614 10.8614 11.1012 11.1012 13.0270 13.0270 13.7639 13.7639 13.8479 13.8479 k = 0.2647-0.1528 0.2161 ( 2181 PWs) bands (ev): -32.1625 -32.1625 -13.1642 -13.1642 -12.5715 -12.5715 -12.5506 -12.5506 -11.7035 -11.7035 -11.6999 -11.6999 -9.5969 -9.5969 -9.5645 -9.5645 -9.5516 -9.5516 0.3780 0.3780 7.8462 7.8462 9.8990 9.8990 10.8417 10.8417 11.0599 11.0599 13.0499 13.0499 13.8083 13.8083 13.9035 13.9035 k = 0.2745-0.1585 0.2241 ( 2173 PWs) bands (ev): -32.1624 -32.1624 -13.1650 -13.1650 -12.5709 -12.5709 -12.5504 -12.5504 -11.7044 -11.7044 -11.7021 -11.7021 -9.5968 -9.5968 -9.5645 -9.5645 -9.5511 -9.5511 0.4060 0.4060 7.7933 7.7933 9.8684 9.8684 10.8242 10.8242 11.0197 11.0197 13.0729 13.0729 13.8519 13.8519 13.9551 13.9551 k = 0.2843-0.1641 0.2321 ( 2169 PWs) bands (ev): -32.1622 -32.1622 -13.1657 -13.1657 -12.5701 -12.5701 -12.5503 -12.5503 -11.7054 -11.7054 -11.7044 -11.7044 -9.5967 -9.5967 -9.5648 -9.5648 -9.5506 -9.5506 0.4327 0.4327 7.7465 7.7465 9.8404 9.8404 10.8087 10.8087 10.9807 10.9807 13.0960 13.0960 13.8945 13.8945 14.0027 14.0027 k = 0.2941-0.1698 0.2401 ( 2169 PWs) bands (ev): -32.1621 -32.1621 -13.1663 -13.1663 -12.5691 -12.5691 -12.5502 -12.5502 -11.7068 -11.7068 -11.7063 -11.7063 -9.5965 -9.5965 -9.5653 -9.5653 -9.5502 -9.5502 0.4583 0.4583 7.7059 7.7059 9.8151 9.8151 10.7953 10.7953 10.9430 10.9430 13.1191 13.1191 13.9356 13.9356 14.0464 14.0464 k = 0.3039-0.1755 0.2482 ( 2177 PWs) bands (ev): -32.1619 -32.1619 -13.1668 -13.1668 -12.5680 -12.5680 -12.5500 -12.5500 -11.7094 -11.7094 -11.7072 -11.7072 -9.5964 -9.5964 -9.5660 -9.5660 -9.5497 -9.5497 0.4825 0.4825 7.6713 7.6713 9.7922 9.7922 10.7837 10.7837 10.9068 10.9068 13.1419 13.1419 13.9745 13.9745 14.0865 14.0865 k = 0.3137-0.1811 0.2562 ( 2181 PWs) bands (ev): -32.1618 -32.1618 -13.1672 -13.1672 -12.5667 -12.5667 -12.5499 -12.5499 -11.7121 -11.7121 -11.7080 -11.7080 -9.5963 -9.5963 -9.5668 -9.5668 -9.5493 -9.5493 0.5053 0.5053 7.6425 7.6425 9.7717 9.7717 10.7738 10.7738 10.8720 10.8720 13.1646 13.1646 14.0103 14.0103 14.1234 14.1234 k = 0.3235-0.1868 0.2642 ( 2181 PWs) bands (ev): -32.1616 -32.1616 -13.1675 -13.1675 -12.5653 -12.5653 -12.5498 -12.5498 -11.7148 -11.7148 -11.7089 -11.7089 -9.5962 -9.5962 -9.5678 -9.5678 -9.5490 -9.5490 0.5266 0.5266 7.6194 7.6194 9.7534 9.7534 10.7654 10.7654 10.8388 10.8388 13.1870 13.1870 14.0422 14.0422 14.1575 14.1575 k = 0.3333-0.1925 0.2722 ( 2181 PWs) bands (ev): -32.1615 -32.1615 -13.1677 -13.1677 -12.5638 -12.5638 -12.5496 -12.5496 -11.7176 -11.7176 -11.7097 -11.7097 -9.5961 -9.5961 -9.5689 -9.5689 -9.5486 -9.5486 0.5464 0.5464 7.6016 7.6016 9.7373 9.7373 10.7582 10.7582 10.8077 10.8077 13.2089 13.2089 14.0696 14.0696 14.1886 14.1886 k = 0.3431-0.1981 0.2802 ( 2181 PWs) bands (ev): -32.1614 -32.1614 -13.1678 -13.1678 -12.5621 -12.5621 -12.5495 -12.5495 -11.7204 -11.7204 -11.7105 -11.7105 -9.5960 -9.5960 -9.5702 -9.5702 -9.5483 -9.5483 0.5647 0.5647 7.5889 7.5889 9.7232 9.7232 10.7507 10.7507 10.7798 10.7798 13.2303 13.2303 14.0921 14.0921 14.2163 14.2163 k = 0.3529-0.2038 0.2882 ( 2181 PWs) bands (ev): -32.1613 -32.1613 -13.1678 -13.1678 -12.5604 -12.5604 -12.5494 -12.5494 -11.7233 -11.7233 -11.7112 -11.7112 -9.5959 -9.5959 -9.5715 -9.5715 -9.5480 -9.5480 0.5815 0.5815 7.5808 7.5808 9.7110 9.7110 10.7374 10.7374 10.7607 10.7607 13.2511 13.2511 14.1098 14.1098 14.2390 14.2390 k = 0.3627-0.2094 0.2962 ( 2173 PWs) bands (ev): -32.1611 -32.1611 -13.1677 -13.1677 -12.5586 -12.5586 -12.5492 -12.5492 -11.7261 -11.7261 -11.7119 -11.7119 -9.5958 -9.5958 -9.5730 -9.5730 -9.5477 -9.5477 0.5968 0.5968 7.5769 7.5769 9.7006 9.7006 10.7151 10.7151 10.7535 10.7535 13.2711 13.2711 14.1230 14.1230 14.2547 14.2547 k = 0.3725-0.2151 0.3042 ( 2177 PWs) bands (ev): -32.1610 -32.1610 -13.1676 -13.1676 -12.5568 -12.5568 -12.5491 -12.5491 -11.7289 -11.7289 -11.7126 -11.7126 -9.5957 -9.5957 -9.5744 -9.5744 -9.5474 -9.5474 0.6107 0.6107 7.5767 7.5767 9.6918 9.6918 10.6910 10.6910 10.7507 10.7507 13.2903 13.2903 14.1320 14.1320 14.2604 14.2604 k = 0.3824-0.2208 0.3122 ( 2169 PWs) bands (ev): -32.1609 -32.1609 -13.1675 -13.1675 -12.5550 -12.5550 -12.5490 -12.5490 -11.7316 -11.7316 -11.7132 -11.7132 -9.5957 -9.5957 -9.5759 -9.5759 -9.5472 -9.5472 0.6231 0.6231 7.5798 7.5798 9.6845 9.6845 10.6680 10.6680 10.7497 10.7497 13.3086 13.3086 14.1374 14.1374 14.2536 14.2536 k = 0.3922-0.2264 0.3202 ( 2168 PWs) bands (ev): -32.1608 -32.1608 -13.1673 -13.1673 -12.5532 -12.5532 -12.5489 -12.5489 -11.7343 -11.7343 -11.7138 -11.7138 -9.5956 -9.5956 -9.5774 -9.5774 -9.5469 -9.5469 0.6341 0.6341 7.5856 7.5856 9.6786 9.6786 10.6464 10.6464 10.7496 10.7496 13.3258 13.3258 14.1389 14.1389 14.2329 14.2329 k = 0.4020-0.2321 0.3282 ( 2176 PWs) bands (ev): -32.1608 -32.1608 -13.1670 -13.1670 -12.5514 -12.5514 -12.5487 -12.5487 -11.7369 -11.7369 -11.7144 -11.7144 -9.5955 -9.5955 -9.5788 -9.5788 -9.5467 -9.5467 0.6439 0.6439 7.5936 7.5936 9.6739 9.6739 10.6265 10.6265 10.7503 10.7503 13.3419 13.3419 14.1347 14.1347 14.2011 14.2011 k = 0.4118-0.2377 0.3362 ( 2176 PWs) bands (ev): -32.1607 -32.1607 -13.1668 -13.1668 -12.5497 -12.5497 -12.5486 -12.5486 -11.7393 -11.7393 -11.7149 -11.7149 -9.5955 -9.5955 -9.5802 -9.5802 -9.5466 -9.5466 0.6524 0.6524 7.6030 7.6030 9.6704 9.6704 10.6084 10.6084 10.7514 10.7514 13.3567 13.3567 14.1154 14.1154 14.1712 14.1712 k = 0.4216-0.2434 0.3442 ( 2176 PWs) bands (ev): -32.1606 -32.1606 -13.1666 -13.1666 -12.5485 -12.5485 -12.5481 -12.5481 -11.7415 -11.7415 -11.7153 -11.7153 -9.5954 -9.5954 -9.5816 -9.5816 -9.5464 -9.5464 0.6598 0.6598 7.6135 7.6135 9.6677 9.6677 10.5921 10.5921 10.7530 10.7530 13.3703 13.3703 14.0718 14.0718 14.1575 14.1575 k = 0.4314-0.2491 0.3522 ( 2176 PWs) bands (ev): -32.1605 -32.1605 -13.1663 -13.1663 -12.5485 -12.5485 -12.5466 -12.5466 -11.7436 -11.7436 -11.7157 -11.7157 -9.5954 -9.5954 -9.5828 -9.5828 -9.5463 -9.5463 0.6661 0.6661 7.6243 7.6243 9.6659 9.6659 10.5777 10.5777 10.7547 10.7547 13.3824 13.3824 14.0175 14.0175 14.1514 14.1514 k = 0.4412-0.2547 0.3602 ( 2176 PWs) bands (ev): -32.1605 -32.1605 -13.1661 -13.1661 -12.5484 -12.5484 -12.5452 -12.5452 -11.7454 -11.7454 -11.7161 -11.7161 -9.5954 -9.5954 -9.5839 -9.5839 -9.5462 -9.5462 0.6714 0.6714 7.6350 7.6350 9.6647 9.6647 10.5652 10.5652 10.7565 10.7565 13.3931 13.3931 13.9626 13.9626 14.1473 14.1473 k = 0.4510-0.2604 0.3682 ( 2184 PWs) bands (ev): -32.1604 -32.1604 -13.1659 -13.1659 -12.5483 -12.5483 -12.5440 -12.5440 -11.7470 -11.7470 -11.7164 -11.7164 -9.5953 -9.5953 -9.5848 -9.5848 -9.5461 -9.5461 0.6757 0.6757 7.6450 7.6450 9.6640 9.6640 10.5545 10.5545 10.7583 10.7583 13.4022 13.4022 13.9116 13.9116 14.1438 14.1438 k = 0.4608-0.2660 0.3762 ( 2192 PWs) bands (ev): -32.1604 -32.1604 -13.1657 -13.1657 -12.5483 -12.5483 -12.5430 -12.5430 -11.7483 -11.7483 -11.7166 -11.7166 -9.5953 -9.5953 -9.5856 -9.5856 -9.5460 -9.5460 0.6792 0.6792 7.6539 7.6539 9.6637 9.6637 10.5458 10.5458 10.7598 10.7598 13.4098 13.4098 13.8672 13.8672 14.1408 14.1408 k = 0.4706-0.2717 0.3842 ( 2196 PWs) bands (ev): -32.1604 -32.1604 -13.1656 -13.1656 -12.5482 -12.5482 -12.5422 -12.5422 -11.7494 -11.7494 -11.7168 -11.7168 -9.5953 -9.5953 -9.5863 -9.5863 -9.5459 -9.5459 0.6819 0.6819 7.6613 7.6613 9.6636 9.6636 10.5390 10.5390 10.7612 10.7612 13.4157 13.4157 13.8312 13.8312 14.1384 14.1384 k = 0.4804-0.2774 0.3922 ( 2200 PWs) bands (ev): -32.1604 -32.1604 -13.1655 -13.1655 -12.5482 -12.5482 -12.5417 -12.5417 -11.7501 -11.7501 -11.7170 -11.7170 -9.5953 -9.5953 -9.5868 -9.5868 -9.5459 -9.5459 0.6837 0.6837 7.6668 7.6668 9.6636 9.6636 10.5341 10.5341 10.7622 10.7622 13.4200 13.4200 13.8047 13.8047 14.1366 14.1366 k = 0.4902-0.2830 0.4002 ( 2200 PWs) bands (ev): -32.1604 -32.1604 -13.1654 -13.1654 -12.5482 -12.5482 -12.5413 -12.5413 -11.7506 -11.7506 -11.7170 -11.7170 -9.5953 -9.5953 -9.5870 -9.5870 -9.5459 -9.5459 0.6848 0.6848 7.6702 7.6702 9.6636 9.6636 10.5312 10.5312 10.7628 10.7628 13.4226 13.4226 13.7885 13.7885 14.1354 14.1354 k = 0.5000-0.2887 0.4082 ( 2200 PWs) bands (ev): -32.1604 -32.1604 -13.1654 -13.1654 -12.5482 -12.5482 -12.5412 -12.5412 -11.7508 -11.7508 -11.7171 -11.7171 -9.5953 -9.5953 -9.5871 -9.5871 -9.5459 -9.5459 0.6852 0.6852 7.6714 7.6714 9.6636 9.6636 10.5303 10.5303 10.7630 10.7630 13.4234 13.4234 13.7830 13.7830 14.1351 14.1351 k = 0.5000-0.2887 0.4082 ( 2200 PWs) bands (ev): -32.1604 -32.1604 -13.1654 -13.1654 -12.5482 -12.5482 -12.5412 -12.5412 -11.7508 -11.7508 -11.7171 -11.7171 -9.5953 -9.5953 -9.5871 -9.5871 -9.5459 -9.5459 0.6852 0.6852 7.6714 7.6714 9.6636 9.6636 10.5303 10.5303 10.7630 10.7630 13.4234 13.4234 13.7830 13.7830 14.1351 14.1351 k = 0.5000-0.2776 0.4161 ( 2200 PWs) bands (ev): -32.1603 -32.1603 -13.1655 -13.1655 -12.5482 -12.5482 -12.5412 -12.5412 -11.7507 -11.7507 -11.7170 -11.7170 -9.5952 -9.5952 -9.5871 -9.5871 -9.5459 -9.5459 0.6858 0.6858 7.6716 7.6716 9.6558 9.6558 10.5173 10.5173 10.7773 10.7773 13.4286 13.4286 13.7896 13.7896 14.1346 14.1346 k = 0.5000-0.2665 0.4240 ( 2200 PWs) bands (ev): -32.1603 -32.1603 -13.1656 -13.1656 -12.5485 -12.5485 -12.5413 -12.5413 -11.7506 -11.7506 -11.7169 -11.7169 -9.5949 -9.5949 -9.5870 -9.5870 -9.5458 -9.5458 0.6874 0.6874 7.6721 7.6721 9.6329 9.6329 10.4827 10.4827 10.8153 10.8153 13.4429 13.4429 13.8099 13.8099 14.1331 14.1331 k = 0.5000-0.2554 0.4318 ( 2196 PWs) bands (ev): -32.1603 -32.1603 -13.1658 -13.1658 -12.5489 -12.5489 -12.5415 -12.5415 -11.7504 -11.7504 -11.7167 -11.7167 -9.5945 -9.5945 -9.5869 -9.5869 -9.5458 -9.5458 0.6902 0.6902 7.6731 7.6731 9.5972 9.5972 10.4331 10.4331 10.8699 10.8699 13.4631 13.4631 13.8452 13.8452 14.1305 14.1305 k = 0.5000-0.2443 0.4397 ( 2194 PWs) bands (ev): -32.1603 -32.1603 -13.1662 -13.1662 -12.5494 -12.5494 -12.5417 -12.5417 -11.7501 -11.7501 -11.7164 -11.7164 -9.5939 -9.5939 -9.5867 -9.5867 -9.5458 -9.5458 0.6940 0.6940 7.6743 7.6743 9.5512 9.5512 10.3723 10.3723 10.9364 10.9364 13.4852 13.4852 13.8966 13.8966 14.1265 14.1265 k = 0.5000-0.2332 0.4475 ( 2194 PWs) bands (ev): -32.1603 -32.1603 -13.1666 -13.1666 -12.5501 -12.5501 -12.5418 -12.5418 -11.7497 -11.7497 -11.7161 -11.7161 -9.5933 -9.5933 -9.5864 -9.5864 -9.5458 -9.5458 0.6989 0.6989 7.6759 7.6759 9.4978 9.4978 10.3028 10.3028 11.0121 11.0121 13.5061 13.5061 13.9630 13.9630 14.1211 14.1211 k = 0.5000-0.2221 0.4554 ( 2186 PWs) bands (ev): -32.1603 -32.1603 -13.1671 -13.1671 -12.5510 -12.5510 -12.5421 -12.5421 -11.7493 -11.7493 -11.7156 -11.7156 -9.5926 -9.5926 -9.5859 -9.5859 -9.5457 -9.5457 0.7046 0.7046 7.6776 7.6776 9.4393 9.4393 10.2264 10.2264 11.0950 11.0950 13.5244 13.5244 14.0385 14.0385 14.1163 14.1163 k = 0.5000-0.2110 0.4632 ( 2190 PWs) bands (ev): -32.1603 -32.1603 -13.1677 -13.1677 -12.5521 -12.5521 -12.5422 -12.5422 -11.7489 -11.7489 -11.7151 -11.7151 -9.5919 -9.5919 -9.5853 -9.5853 -9.5457 -9.5457 0.7113 0.7113 7.6796 7.6796 9.3777 9.3777 10.1448 10.1448 11.1837 11.1837 13.5398 13.5398 14.0852 14.0852 14.1406 14.1406 k = 0.5000-0.1999 0.4711 ( 2190 PWs) bands (ev): -32.1603 -32.1603 -13.1683 -13.1683 -12.5533 -12.5533 -12.5424 -12.5424 -11.7484 -11.7484 -11.7145 -11.7145 -9.5912 -9.5912 -9.5845 -9.5845 -9.5456 -9.5456 0.7187 0.7187 7.6816 7.6816 9.3146 9.3146 10.0599 10.0599 11.2771 11.2771 13.5531 13.5531 14.0779 14.0779 14.1652 14.1652 k = 0.5000-0.1887 0.4789 ( 2190 PWs) bands (ev): -32.1603 -32.1603 -13.1690 -13.1690 -12.5546 -12.5546 -12.5426 -12.5426 -11.7479 -11.7479 -11.7138 -11.7138 -9.5907 -9.5907 -9.5834 -9.5834 -9.5456 -9.5456 0.7269 0.7269 7.6836 7.6836 9.2514 9.2514 9.9731 9.9731 11.3742 11.3742 13.5647 13.5647 14.0612 14.0612 14.1654 14.1654 k = 0.5000-0.1776 0.4868 ( 2186 PWs) bands (ev): -32.1603 -32.1603 -13.1697 -13.1697 -12.5560 -12.5560 -12.5427 -12.5427 -11.7474 -11.7474 -11.7131 -11.7131 -9.5902 -9.5902 -9.5822 -9.5822 -9.5455 -9.5455 0.7356 0.7356 7.6855 7.6855 9.1891 9.1891 9.8858 9.8858 11.4742 11.4742 13.5751 13.5751 14.0401 14.0401 14.1644 14.1644 k = 0.5000-0.1665 0.4946 ( 2190 PWs) bands (ev): -32.1603 -32.1603 -13.1705 -13.1705 -12.5575 -12.5575 -12.5429 -12.5429 -11.7469 -11.7469 -11.7123 -11.7123 -9.5899 -9.5899 -9.5807 -9.5807 -9.5455 -9.5455 0.7448 0.7448 7.6872 7.6872 9.1287 9.1287 9.7990 9.7990 11.5765 11.5765 13.5847 13.5847 14.0151 14.0151 14.1635 14.1635 k = 0.5000-0.1554 0.5025 ( 2186 PWs) bands (ev): -32.1603 -32.1603 -13.1713 -13.1713 -12.5591 -12.5591 -12.5430 -12.5430 -11.7464 -11.7464 -11.7115 -11.7115 -9.5896 -9.5896 -9.5791 -9.5791 -9.5454 -9.5454 0.7543 0.7543 7.6885 7.6885 9.0710 9.0710 9.7136 9.7136 11.6806 11.6806 13.5937 13.5937 13.9865 13.9865 14.1626 14.1626 k = 0.5000-0.1443 0.5103 ( 2196 PWs) bands (ev): -32.1603 -32.1603 -13.1721 -13.1721 -12.5607 -12.5607 -12.5431 -12.5431 -11.7459 -11.7459 -11.7107 -11.7107 -9.5894 -9.5894 -9.5774 -9.5774 -9.5454 -9.5454 0.7640 0.7640 7.6893 7.6893 9.0167 9.0167 9.6304 9.6304 11.7860 11.7860 13.6022 13.6022 13.9540 13.9540 14.1618 14.1618 k = 0.5000-0.1332 0.5182 ( 2186 PWs) bands (ev): -32.1603 -32.1603 -13.1729 -13.1729 -12.5623 -12.5623 -12.5432 -12.5432 -11.7455 -11.7455 -11.7098 -11.7098 -9.5893 -9.5893 -9.5757 -9.5757 -9.5454 -9.5454 0.7738 0.7738 7.6895 7.6895 8.9666 8.9666 9.5501 9.5501 11.8922 11.8922 13.6103 13.6103 13.9177 13.9177 14.1612 14.1612 k = 0.5000-0.1221 0.5260 ( 2186 PWs) bands (ev): -32.1603 -32.1603 -13.1737 -13.1737 -12.5639 -12.5639 -12.5433 -12.5433 -11.7451 -11.7451 -11.7089 -11.7089 -9.5891 -9.5891 -9.5740 -9.5740 -9.5453 -9.5453 0.7835 0.7835 7.6890 7.6890 8.9212 8.9212 9.4731 9.4731 11.9989 11.9989 13.6180 13.6180 13.8775 13.8775 14.1606 14.1606 k = 0.5000-0.1110 0.5339 ( 2186 PWs) bands (ev): -32.1602 -32.1602 -13.1745 -13.1745 -12.5654 -12.5654 -12.5434 -12.5434 -11.7447 -11.7447 -11.7080 -11.7080 -9.5890 -9.5890 -9.5722 -9.5722 -9.5453 -9.5453 0.7930 0.7930 7.6877 7.6877 8.8811 8.8811 9.3998 9.3998 12.1056 12.1056 13.6252 13.6252 13.8332 13.8332 14.1601 14.1601 k = 0.5000-0.0999 0.5417 ( 2188 PWs) bands (ev): -32.1602 -32.1602 -13.1753 -13.1753 -12.5668 -12.5668 -12.5434 -12.5434 -11.7444 -11.7444 -11.7072 -11.7072 -9.5889 -9.5889 -9.5706 -9.5706 -9.5453 -9.5453 0.8021 0.8021 7.6858 7.6858 8.8465 8.8465 9.3306 9.3306 12.2119 12.2119 13.6317 13.6317 13.7851 13.7851 14.1597 14.1597 k = 0.5000-0.0888 0.5496 ( 2188 PWs) bands (ev): -32.1602 -32.1602 -13.1760 -13.1760 -12.5682 -12.5682 -12.5435 -12.5435 -11.7441 -11.7441 -11.7063 -11.7063 -9.5888 -9.5888 -9.5690 -9.5690 -9.5454 -9.5454 0.8107 0.8107 7.6831 7.6831 8.8178 8.8178 9.2657 9.2657 12.3175 12.3175 13.6368 13.6368 13.7338 13.7338 14.1592 14.1592 k = 0.5000-0.0777 0.5574 ( 2184 PWs) bands (ev): -32.1602 -32.1602 -13.1766 -13.1766 -12.5694 -12.5694 -12.5435 -12.5435 -11.7438 -11.7438 -11.7056 -11.7056 -9.5888 -9.5888 -9.5675 -9.5675 -9.5454 -9.5454 0.8187 0.8187 7.6799 7.6799 8.7951 8.7951 9.2056 9.2056 12.4219 12.4219 13.6366 13.6366 13.6832 13.6832 14.1589 14.1589 k = 0.5000-0.0666 0.5653 ( 2184 PWs) bands (ev): -32.1602 -32.1602 -13.1772 -13.1772 -12.5705 -12.5705 -12.5436 -12.5436 -11.7436 -11.7436 -11.7049 -11.7049 -9.5887 -9.5887 -9.5662 -9.5662 -9.5454 -9.5454 0.8259 0.8259 7.6763 7.6763 8.7783 8.7783 9.1505 9.1505 12.5246 12.5246 13.6040 13.6040 13.6604 13.6604 14.1586 14.1586 k = 0.5000-0.0555 0.5731 ( 2188 PWs) bands (ev): -32.1602 -32.1602 -13.1777 -13.1777 -12.5715 -12.5715 -12.5436 -12.5436 -11.7434 -11.7434 -11.7043 -11.7043 -9.5887 -9.5887 -9.5650 -9.5650 -9.5455 -9.5455 0.8322 0.8322 7.6726 7.6726 8.7670 8.7670 9.1009 9.1009 12.6249 12.6249 13.5440 13.5440 13.6609 13.6609 14.1583 14.1583 k = 0.5000-0.0444 0.5810 ( 2190 PWs) bands (ev): -32.1602 -32.1602 -13.1782 -13.1782 -12.5723 -12.5723 -12.5437 -12.5437 -11.7433 -11.7433 -11.7038 -11.7038 -9.5886 -9.5886 -9.5640 -9.5640 -9.5455 -9.5455 0.8375 0.8375 7.6690 7.6690 8.7607 8.7607 9.0575 9.0575 12.7219 12.7219 13.4778 13.4778 13.6638 13.6638 14.1580 14.1580 k = 0.5000-0.0333 0.5888 ( 2194 PWs) bands (ev): -32.1602 -32.1602 -13.1785 -13.1785 -12.5729 -12.5729 -12.5437 -12.5437 -11.7432 -11.7432 -11.7034 -11.7034 -9.5886 -9.5886 -9.5631 -9.5631 -9.5456 -9.5456 0.8417 0.8417 7.6659 7.6659 8.7584 8.7584 9.0212 9.0212 12.8141 12.8141 13.4095 13.4095 13.6666 13.6666 14.1578 14.1578 k = 0.5000-0.0222 0.5967 ( 2194 PWs) bands (ev): -32.1602 -32.1602 -13.1788 -13.1788 -12.5734 -12.5734 -12.5437 -12.5437 -11.7431 -11.7431 -11.7031 -11.7031 -9.5886 -9.5886 -9.5625 -9.5625 -9.5456 -9.5456 0.8448 0.8448 7.6634 7.6634 8.7588 8.7588 8.9933 8.9933 12.8981 12.8981 13.3424 13.3424 13.6687 13.6687 14.1577 14.1577 k = 0.5000-0.0111 0.6045 ( 2190 PWs) bands (ev): -32.1602 -32.1602 -13.1789 -13.1789 -12.5737 -12.5737 -12.5437 -12.5437 -11.7430 -11.7430 -11.7029 -11.7029 -9.5886 -9.5886 -9.5622 -9.5622 -9.5456 -9.5456 0.8467 0.8467 7.6619 7.6619 8.7602 8.7602 8.9755 8.9755 12.9655 12.9655 13.2853 13.2853 13.6700 13.6700 14.1576 14.1576 k = 0.5000 0.0000 0.6124 ( 2180 PWs) bands (ev): -32.1602 -32.1602 -13.1789 -13.1789 -12.5738 -12.5738 -12.5437 -12.5437 -11.7430 -11.7430 -11.7029 -11.7029 -9.5886 -9.5886 -9.5621 -9.5621 -9.5456 -9.5456 0.8473 0.8473 7.6613 7.6613 8.7609 8.7609 8.9693 8.9693 12.9944 12.9944 13.2598 13.2598 13.6705 13.6705 14.1576 14.1576 k = 0.5000 0.0000 0.6124 ( 2180 PWs) bands (ev): -32.1602 -32.1602 -13.1789 -13.1789 -12.5738 -12.5738 -12.5437 -12.5437 -11.7430 -11.7430 -11.7029 -11.7029 -9.5886 -9.5886 -9.5621 -9.5621 -9.5456 -9.5456 0.8473 0.8473 7.6613 7.6613 8.7609 8.7609 8.9693 8.9693 12.9944 12.9944 13.2598 13.2598 13.6705 13.6705 14.1576 14.1576 k = 0.4931 0.0120 0.6124 ( 2194 PWs) bands (ev): -32.1602 -32.1602 -13.1790 -13.1790 -12.5738 -12.5738 -12.5437 -12.5437 -11.7430 -11.7430 -11.7029 -11.7029 -9.5885 -9.5885 -9.5621 -9.5621 -9.5456 -9.5456 0.8470 0.8470 7.6603 7.6603 8.7560 8.7560 8.9777 8.9777 12.9769 12.9769 13.2716 13.2716 13.6760 13.6760 14.1580 14.1580 k = 0.4861 0.0241 0.6124 ( 2195 PWs) bands (ev): -32.1602 -32.1602 -13.1789 -13.1789 -12.5737 -12.5737 -12.5438 -12.5438 -11.7430 -11.7430 -11.7028 -11.7028 -9.5884 -9.5884 -9.5623 -9.5623 -9.5456 -9.5456 0.8464 0.8464 7.6575 7.6575 8.7421 8.7421 9.0019 9.0019 12.9297 12.9297 13.3026 13.3026 13.6918 13.6918 14.1592 14.1592 k = 0.4792 0.0361 0.6124 ( 2195 PWs) bands (ev): -32.1602 -32.1602 -13.1789 -13.1789 -12.5736 -12.5736 -12.5439 -12.5439 -11.7429 -11.7429 -11.7028 -11.7028 -9.5882 -9.5882 -9.5625 -9.5625 -9.5456 -9.5456 0.8453 0.8453 7.6533 7.6533 8.7224 8.7224 9.0381 9.0381 12.8640 12.8640 13.3436 13.3436 13.7168 13.7168 14.1612 14.1612 k = 0.4722 0.0481 0.6124 ( 2195 PWs) bands (ev): -32.1602 -32.1602 -13.1788 -13.1788 -12.5736 -12.5736 -12.5441 -12.5441 -11.7428 -11.7428 -11.7027 -11.7027 -9.5880 -9.5880 -9.5628 -9.5628 -9.5456 -9.5456 0.8439 0.8439 7.6478 7.6478 8.7000 8.7000 9.0826 9.0826 12.7878 12.7878 13.3884 13.3884 13.7493 13.7493 14.1640 14.1640 k = 0.4653 0.0601 0.6124 ( 2189 PWs) bands (ev): -32.1602 -32.1602 -13.1788 -13.1788 -12.5734 -12.5734 -12.5442 -12.5442 -11.7427 -11.7427 -11.7027 -11.7027 -9.5877 -9.5877 -9.5632 -9.5632 -9.5455 -9.5455 0.8423 0.8423 7.6414 7.6414 8.6767 8.6767 9.1329 9.1329 12.7058 12.7058 13.4338 13.4338 13.7881 13.7881 14.1676 14.1676 k = 0.4583 0.0722 0.6124 ( 2187 PWs) bands (ev): -32.1602 -32.1602 -13.1787 -13.1787 -12.5733 -12.5733 -12.5445 -12.5445 -11.7426 -11.7426 -11.7026 -11.7026 -9.5873 -9.5873 -9.5637 -9.5637 -9.5455 -9.5455 0.8405 0.8405 7.6344 7.6344 8.6537 8.6537 9.1872 9.1872 12.6208 12.6208 13.4784 13.4784 13.8318 13.8318 14.1719 14.1719 k = 0.4514 0.0842 0.6124 ( 2189 PWs) bands (ev): -32.1602 -32.1602 -13.1786 -13.1786 -12.5731 -12.5731 -12.5447 -12.5447 -11.7425 -11.7425 -11.7025 -11.7025 -9.5869 -9.5869 -9.5643 -9.5643 -9.5454 -9.5454 0.8386 0.8386 7.6272 7.6272 8.6315 8.6315 9.2440 9.2440 12.5349 12.5349 13.5213 13.5213 13.8792 13.8792 14.1771 14.1771 k = 0.4444 0.0962 0.6124 ( 2190 PWs) bands (ev): -32.1602 -32.1602 -13.1786 -13.1786 -12.5730 -12.5730 -12.5449 -12.5449 -11.7423 -11.7423 -11.7024 -11.7024 -9.5863 -9.5863 -9.5649 -9.5649 -9.5453 -9.5453 0.8367 0.8367 7.6198 7.6198 8.6107 8.6107 9.3022 9.3022 12.4495 12.4495 13.5618 13.5618 13.9288 13.9288 14.1833 14.1833 k = 0.4375 0.1083 0.6124 ( 2188 PWs) bands (ev): -32.1603 -32.1603 -13.1785 -13.1785 -12.5728 -12.5728 -12.5452 -12.5452 -11.7422 -11.7422 -11.7023 -11.7023 -9.5858 -9.5858 -9.5656 -9.5656 -9.5453 -9.5453 0.8347 0.8347 7.6126 7.6126 8.5914 8.5914 9.3606 9.3606 12.3661 12.3661 13.5994 13.5994 13.9793 13.9793 14.1908 14.1908 k = 0.4306 0.1203 0.6124 ( 2194 PWs) bands (ev): -32.1603 -32.1603 -13.1784 -13.1784 -12.5726 -12.5726 -12.5455 -12.5455 -11.7421 -11.7421 -11.7022 -11.7022 -9.5852 -9.5852 -9.5663 -9.5663 -9.5452 -9.5452 0.8328 0.8328 7.6057 7.6057 8.5739 8.5739 9.4180 9.4180 12.2860 12.2860 13.6338 13.6338 14.0283 14.0283 14.2000 14.2000 k = 0.4236 0.1323 0.6124 ( 2194 PWs) bands (ev): -32.1603 -32.1603 -13.1783 -13.1783 -12.5724 -12.5724 -12.5457 -12.5457 -11.7420 -11.7420 -11.7021 -11.7021 -9.5846 -9.5846 -9.5670 -9.5670 -9.5452 -9.5452 0.8311 0.8311 7.5992 7.5992 8.5582 8.5582 9.4733 9.4733 12.2106 12.2106 13.6647 13.6647 14.0733 14.0733 14.2121 14.2121 k = 0.4167 0.1443 0.6124 ( 2190 PWs) bands (ev): -32.1603 -32.1603 -13.1783 -13.1783 -12.5723 -12.5723 -12.5460 -12.5460 -11.7419 -11.7419 -11.7020 -11.7020 -9.5839 -9.5839 -9.5678 -9.5678 -9.5451 -9.5451 0.8294 0.8294 7.5934 7.5934 8.5445 8.5445 9.5252 9.5252 12.1411 12.1411 13.6916 13.6916 14.1109 14.1109 14.2281 14.2281 k = 0.4097 0.1564 0.6124 ( 2192 PWs) bands (ev): -32.1603 -32.1603 -13.1782 -13.1782 -12.5721 -12.5721 -12.5462 -12.5462 -11.7418 -11.7418 -11.7019 -11.7019 -9.5833 -9.5833 -9.5685 -9.5685 -9.5451 -9.5451 0.8280 0.8280 7.5883 7.5883 8.5328 8.5328 9.5725 9.5725 12.0789 12.0789 13.7146 13.7146 14.1385 14.1385 14.2484 14.2484 k = 0.4028 0.1684 0.6124 ( 2184 PWs) bands (ev): -32.1603 -32.1603 -13.1782 -13.1782 -12.5720 -12.5720 -12.5464 -12.5464 -11.7418 -11.7418 -11.7018 -11.7018 -9.5827 -9.5827 -9.5692 -9.5692 -9.5450 -9.5450 0.8267 0.8267 7.5840 7.5840 8.5232 8.5232 9.6137 9.6137 12.0254 12.0254 13.7334 13.7334 14.1568 14.1568 14.2708 14.2708 k = 0.3958 0.1804 0.6124 ( 2180 PWs) bands (ev): -32.1603 -32.1603 -13.1781 -13.1781 -12.5718 -12.5718 -12.5466 -12.5466 -11.7417 -11.7417 -11.7017 -11.7017 -9.5822 -9.5822 -9.5698 -9.5698 -9.5450 -9.5450 0.8257 0.8257 7.5805 7.5805 8.5156 8.5156 9.6475 9.6475 11.9821 11.9821 13.7480 13.7480 14.1684 14.1684 14.2912 14.2912 k = 0.3889 0.1925 0.6124 ( 2185 PWs) bands (ev): -32.1603 -32.1603 -13.1781 -13.1781 -12.5718 -12.5718 -12.5467 -12.5467 -11.7417 -11.7417 -11.7017 -11.7017 -9.5818 -9.5818 -9.5702 -9.5702 -9.5450 -9.5450 0.8250 0.8250 7.5781 7.5781 8.5102 8.5102 9.6727 9.6727 11.9500 11.9500 13.7584 13.7584 14.1754 14.1754 14.3070 14.3070 k = 0.3819 0.2045 0.6124 ( 2186 PWs) bands (ev): -32.1603 -32.1603 -13.1781 -13.1781 -12.5717 -12.5717 -12.5468 -12.5468 -11.7416 -11.7416 -11.7017 -11.7017 -9.5815 -9.5815 -9.5705 -9.5705 -9.5450 -9.5450 0.8246 0.8246 7.5766 7.5766 8.5070 8.5070 9.6882 9.6882 11.9304 11.9304 13.7647 13.7647 14.1792 14.1792 14.3166 14.3166 k = 0.3750 0.2165 0.6124 ( 2171 PWs) bands (ev): -32.1603 -32.1603 -13.1780 -13.1780 -12.5717 -12.5717 -12.5468 -12.5468 -11.7416 -11.7416 -11.7017 -11.7017 -9.5814 -9.5814 -9.5706 -9.5706 -9.5450 -9.5450 0.8244 0.8244 7.5761 7.5761 8.5059 8.5059 9.6935 9.6935 11.9237 11.9237 13.7668 13.7668 14.1805 14.1805 14.3199 14.3199 k = 0.3750 0.2165 0.6124 ( 2171 PWs) bands (ev): -32.1603 -32.1603 -13.1780 -13.1780 -12.5717 -12.5717 -12.5468 -12.5468 -11.7416 -11.7416 -11.7017 -11.7017 -9.5814 -9.5814 -9.5706 -9.5706 -9.5450 -9.5450 0.8244 0.8244 7.5761 7.5761 8.5059 8.5059 9.6935 9.6935 11.9237 11.9237 13.7668 13.7668 14.1805 14.1805 14.3199 14.3199 k = 0.3681 0.2125 0.6010 ( 2181 PWs) bands (ev): -32.1603 -32.1603 -13.1791 -13.1791 -12.5738 -12.5738 -12.5472 -12.5472 -11.7410 -11.7410 -11.7000 -11.7000 -9.5809 -9.5809 -9.5685 -9.5685 -9.5449 -9.5449 0.8340 0.8340 7.5431 7.5431 8.4730 8.4730 9.6537 9.6537 12.0125 12.0125 13.7267 13.7267 14.1781 14.1781 14.3066 14.3066 k = 0.3611 0.2085 0.5897 ( 2181 PWs) bands (ev): -32.1603 -32.1603 -13.1800 -13.1800 -12.5759 -12.5759 -12.5476 -12.5476 -11.7403 -11.7403 -11.6982 -11.6982 -9.5805 -9.5805 -9.5664 -9.5664 -9.5449 -9.5449 0.8428 0.8428 7.5060 7.5060 8.4497 8.4497 9.6165 9.6165 12.1038 12.1038 13.6853 13.6853 14.1732 14.1732 14.2915 14.2915 k = 0.3542 0.2045 0.5784 ( 2185 PWs) bands (ev): -32.1604 -32.1604 -13.1810 -13.1810 -12.5779 -12.5779 -12.5479 -12.5479 -11.7396 -11.7396 -11.6965 -11.6965 -9.5800 -9.5800 -9.5644 -9.5644 -9.5449 -9.5449 0.8505 0.8505 7.4659 7.4659 8.4355 8.4355 9.5822 9.5822 12.1975 12.1975 13.6427 13.6427 14.1650 14.1650 14.2759 14.2759 k = 0.3472 0.2005 0.5670 ( 2183 PWs) bands (ev): -32.1604 -32.1604 -13.1819 -13.1819 -12.5799 -12.5799 -12.5483 -12.5483 -11.7390 -11.7390 -11.6947 -11.6947 -9.5796 -9.5796 -9.5623 -9.5623 -9.5449 -9.5449 0.8571 0.8571 7.4242 7.4242 8.4294 8.4294 9.5510 9.5510 12.2935 12.2935 13.5991 13.5991 14.1527 14.1527 14.2610 14.2610 k = 0.3403 0.1965 0.5557 ( 2185 PWs) bands (ev): -32.1604 -32.1604 -13.1827 -13.1827 -12.5819 -12.5819 -12.5487 -12.5487 -11.7383 -11.7383 -11.6929 -11.6929 -9.5793 -9.5793 -9.5604 -9.5604 -9.5450 -9.5450 0.8622 0.8622 7.3821 7.3821 8.4304 8.4304 9.5230 9.5230 12.3916 12.3916 13.5545 13.5545 14.1356 14.1356 14.2476 14.2476 k = 0.3333 0.1925 0.5443 ( 2185 PWs) bands (ev): -32.1604 -32.1604 -13.1834 -13.1834 -12.5838 -12.5838 -12.5490 -12.5490 -11.7376 -11.7376 -11.6911 -11.6911 -9.5789 -9.5789 -9.5585 -9.5585 -9.5450 -9.5450 0.8658 0.8658 7.3411 7.3411 8.4375 8.4375 9.4984 9.4984 12.4915 12.4915 13.5090 13.5090 14.1140 14.1140 14.2356 14.2356 k = 0.3264 0.1884 0.5330 ( 2185 PWs) bands (ev): -32.1605 -32.1605 -13.1841 -13.1841 -12.5855 -12.5855 -12.5494 -12.5494 -11.7368 -11.7368 -11.6894 -11.6894 -9.5786 -9.5786 -9.5567 -9.5567 -9.5451 -9.5451 0.8676 0.8676 7.3023 7.3023 8.4499 8.4499 9.4772 9.4772 12.5930 12.5930 13.4629 13.4629 14.0883 14.0883 14.2246 14.2246 k = 0.3194 0.1844 0.5217 ( 2185 PWs) bands (ev): -32.1605 -32.1605 -13.1847 -13.1847 -12.5872 -12.5872 -12.5497 -12.5497 -11.7361 -11.7361 -11.6877 -11.6877 -9.5784 -9.5784 -9.5551 -9.5551 -9.5452 -9.5452 0.8675 0.8675 7.2666 7.2666 8.4669 8.4669 9.4598 9.4598 12.6957 12.6957 13.4161 13.4161 14.0595 14.0595 14.2138 14.2138 k = 0.3125 0.1804 0.5103 ( 2185 PWs) bands (ev): -32.1606 -32.1606 -13.1852 -13.1852 -12.5887 -12.5887 -12.5500 -12.5500 -11.7353 -11.7353 -11.6860 -11.6860 -9.5782 -9.5782 -9.5535 -9.5535 -9.5453 -9.5453 0.8654 0.8654 7.2349 7.2349 8.4878 8.4878 9.4461 9.4461 12.7989 12.7989 13.3689 13.3689 14.0282 14.0282 14.2025 14.2025 k = 0.3056 0.1764 0.4990 ( 2189 PWs) bands (ev): -32.1606 -32.1606 -13.1856 -13.1856 -12.5901 -12.5901 -12.5503 -12.5503 -11.7345 -11.7345 -11.6845 -11.6845 -9.5780 -9.5780 -9.5521 -9.5521 -9.5454 -9.5454 0.8611 0.8611 7.2080 7.2080 8.5121 8.5121 9.4362 9.4362 12.9021 12.9021 13.3213 13.3213 13.9951 13.9951 14.1903 14.1903 k = 0.2986 0.1724 0.4876 ( 2189 PWs) bands (ev): -32.1607 -32.1607 -13.1858 -13.1858 -12.5914 -12.5914 -12.5505 -12.5505 -11.7336 -11.7336 -11.6829 -11.6829 -9.5779 -9.5779 -9.5509 -9.5509 -9.5456 -9.5456 0.8545 0.8545 7.1863 7.1863 8.5395 8.5395 9.4304 9.4304 13.0044 13.0044 13.2735 13.2735 13.9605 13.9605 14.1769 14.1769 k = 0.2917 0.1684 0.4763 ( 2179 PWs) bands (ev): -32.1608 -32.1608 -13.1860 -13.1860 -12.5926 -12.5926 -12.5508 -12.5508 -11.7327 -11.7327 -11.6815 -11.6815 -9.5778 -9.5778 -9.5498 -9.5498 -9.5458 -9.5458 0.8456 0.8456 7.1704 7.1704 8.5696 8.5696 9.4287 9.4287 13.1048 13.1048 13.2255 13.2255 13.9248 13.9248 14.1618 14.1618 k = 0.2847 0.1644 0.4649 ( 2181 PWs) bands (ev): -32.1608 -32.1608 -13.1860 -13.1860 -12.5935 -12.5935 -12.5510 -12.5510 -11.7318 -11.7318 -11.6801 -11.6801 -9.5778 -9.5778 -9.5488 -9.5488 -9.5461 -9.5461 0.8342 0.8342 7.1607 7.1607 8.6023 8.6023 9.4311 9.4311 13.1774 13.1774 13.2019 13.2019 13.8882 13.8882 14.1450 14.1450 k = 0.2778 0.1604 0.4536 ( 2181 PWs) bands (ev): -32.1609 -32.1609 -13.1859 -13.1859 -12.5944 -12.5944 -12.5513 -12.5513 -11.7308 -11.7308 -11.6788 -11.6788 -9.5778 -9.5778 -9.5480 -9.5480 -9.5463 -9.5463 0.8204 0.8204 7.1573 7.1573 8.6372 8.6372 9.4377 9.4377 13.1294 13.1294 13.2940 13.2940 13.8511 13.8511 14.1263 14.1263 k = 0.2708 0.1564 0.4423 ( 2183 PWs) bands (ev): -32.1610 -32.1610 -13.1856 -13.1856 -12.5950 -12.5950 -12.5515 -12.5515 -11.7298 -11.7298 -11.6777 -11.6777 -9.5779 -9.5779 -9.5474 -9.5474 -9.5466 -9.5466 0.8042 0.8042 7.1605 7.1605 8.6743 8.6743 9.4487 9.4487 13.0816 13.0816 13.3791 13.3791 13.8138 13.8138 14.1056 14.1056 k = 0.2639 0.1524 0.4309 ( 2179 PWs) bands (ev): -32.1611 -32.1611 -13.1853 -13.1853 -12.5955 -12.5955 -12.5516 -12.5516 -11.7287 -11.7287 -11.6766 -11.6766 -9.5781 -9.5781 -9.5471 -9.5471 -9.5468 -9.5468 0.7855 0.7855 7.1704 7.1704 8.7135 8.7135 9.4639 9.4639 13.0340 13.0340 13.4546 13.4546 13.7769 13.7769 14.0830 14.0830 k = 0.2569 0.1483 0.4196 ( 2189 PWs) bands (ev): -32.1612 -32.1612 -13.1848 -13.1848 -12.5958 -12.5958 -12.5518 -12.5518 -11.7276 -11.7276 -11.6756 -11.6756 -9.5783 -9.5783 -9.5474 -9.5474 -9.5467 -9.5467 0.7645 0.7645 7.1871 7.1871 8.7547 8.7547 9.4835 9.4835 12.9867 12.9867 13.5172 13.5172 13.7413 13.7413 14.0584 14.0584 k = 0.2500 0.1443 0.4082 ( 2181 PWs) bands (ev): -32.1613 -32.1613 -13.1841 -13.1841 -12.5959 -12.5959 -12.5519 -12.5519 -11.7265 -11.7265 -11.6748 -11.6748 -9.5786 -9.5786 -9.5479 -9.5479 -9.5466 -9.5466 0.7412 0.7412 7.2106 7.2106 8.7979 8.7979 9.5075 9.5075 12.9398 12.9398 13.5622 13.5622 13.7095 13.7095 14.0317 14.0317 k = 0.2431 0.1403 0.3969 ( 2185 PWs) bands (ev): -32.1614 -32.1614 -13.1833 -13.1833 -12.5959 -12.5959 -12.5521 -12.5521 -11.7253 -11.7253 -11.6740 -11.6740 -9.5789 -9.5789 -9.5484 -9.5484 -9.5467 -9.5467 0.7157 0.7157 7.2408 7.2408 8.8432 8.8432 9.5357 9.5357 12.8935 12.8935 13.5819 13.5819 13.6873 13.6873 14.0028 14.0028 k = 0.2361 0.1363 0.3856 ( 2187 PWs) bands (ev): -32.1616 -32.1616 -13.1824 -13.1824 -12.5957 -12.5957 -12.5522 -12.5522 -11.7241 -11.7241 -11.6734 -11.6734 -9.5792 -9.5792 -9.5489 -9.5489 -9.5469 -9.5469 0.6882 0.6882 7.2778 7.2778 8.8905 8.8905 9.5681 9.5681 12.8477 12.8477 13.5720 13.5720 13.6784 13.6784 13.9712 13.9712 k = 0.2292 0.1323 0.3742 ( 2187 PWs) bands (ev): -32.1617 -32.1617 -13.1814 -13.1814 -12.5953 -12.5953 -12.5523 -12.5523 -11.7228 -11.7228 -11.6728 -11.6728 -9.5797 -9.5797 -9.5496 -9.5496 -9.5472 -9.5472 0.6587 0.6587 7.3213 7.3213 8.9399 8.9399 9.6047 9.6047 12.8025 12.8025 13.5435 13.5435 13.6718 13.6718 13.9366 13.9366 k = 0.2222 0.1283 0.3629 ( 2183 PWs) bands (ev): -32.1618 -32.1618 -13.1802 -13.1802 -12.5948 -12.5948 -12.5523 -12.5523 -11.7215 -11.7215 -11.6724 -11.6724 -9.5802 -9.5802 -9.5503 -9.5503 -9.5477 -9.5477 0.6276 0.6276 7.3712 7.3712 8.9916 8.9916 9.6454 9.6454 12.7581 12.7581 13.5076 13.5076 13.6576 13.6576 13.8985 13.8985 k = 0.2153 0.1243 0.3515 ( 2179 PWs) bands (ev): -32.1620 -32.1620 -13.1789 -13.1789 -12.5941 -12.5941 -12.5524 -12.5524 -11.7202 -11.7202 -11.6721 -11.6721 -9.5807 -9.5807 -9.5512 -9.5512 -9.5482 -9.5482 0.5949 0.5949 7.4273 7.4273 9.0457 9.0457 9.6901 9.6901 12.7144 12.7144 13.4684 13.4684 13.6339 13.6339 13.8569 13.8569 k = 0.2083 0.1203 0.3402 ( 2179 PWs) bands (ev): -32.1621 -32.1621 -13.1775 -13.1775 -12.5932 -12.5932 -12.5525 -12.5525 -11.7188 -11.7188 -11.6719 -11.6719 -9.5813 -9.5813 -9.5522 -9.5522 -9.5488 -9.5488 0.5608 0.5608 7.4895 7.4895 9.1022 9.1022 9.7386 9.7386 12.6716 12.6716 13.4273 13.4273 13.6014 13.6014 13.8119 13.8119 k = 0.2014 0.1163 0.3289 ( 2169 PWs) bands (ev): -32.1622 -32.1622 -13.1759 -13.1759 -12.5922 -12.5922 -12.5525 -12.5525 -11.7174 -11.7174 -11.6718 -11.6718 -9.5819 -9.5819 -9.5534 -9.5534 -9.5494 -9.5494 0.5256 0.5256 7.5574 7.5574 9.1615 9.1615 9.7909 9.7909 12.6297 12.6297 13.3843 13.3843 13.5620 13.5620 13.7641 13.7641 k = 0.1944 0.1123 0.3175 ( 2169 PWs) bands (ev): -32.1624 -32.1624 -13.1743 -13.1743 -12.5910 -12.5910 -12.5525 -12.5525 -11.7160 -11.7160 -11.6718 -11.6718 -9.5826 -9.5826 -9.5548 -9.5548 -9.5500 -9.5500 0.4895 0.4895 7.6307 7.6307 9.2235 9.2235 9.8467 9.8467 12.5887 12.5887 13.3394 13.3394 13.5176 13.5176 13.7143 13.7143 k = 0.1875 0.1083 0.3062 ( 2175 PWs) bands (ev): -32.1625 -32.1625 -13.1726 -13.1726 -12.5897 -12.5897 -12.5525 -12.5525 -11.7146 -11.7146 -11.6719 -11.6719 -9.5833 -9.5833 -9.5563 -9.5563 -9.5507 -9.5507 0.4525 0.4525 7.7093 7.7093 9.2885 9.2885 9.9059 9.9059 12.5488 12.5488 13.2921 13.2921 13.4703 13.4703 13.6630 13.6630 k = 0.1806 0.1042 0.2948 ( 2175 PWs) bands (ev): -32.1627 -32.1627 -13.1708 -13.1708 -12.5883 -12.5883 -12.5525 -12.5525 -11.7131 -11.7131 -11.6721 -11.6721 -9.5840 -9.5840 -9.5579 -9.5579 -9.5513 -9.5513 0.4150 0.4150 7.7928 7.7928 9.3566 9.3566 9.9685 9.9685 12.5099 12.5099 13.2419 13.2419 13.4220 13.4220 13.6107 13.6107 k = 0.1736 0.1002 0.2835 ( 2179 PWs) bands (ev): -32.1628 -32.1628 -13.1689 -13.1689 -12.5868 -12.5868 -12.5525 -12.5525 -11.7116 -11.7116 -11.6724 -11.6724 -9.5848 -9.5848 -9.5597 -9.5597 -9.5519 -9.5519 0.3772 0.3772 7.8808 7.8808 9.4281 9.4281 10.0342 10.0342 12.4722 12.4722 13.1885 13.1885 13.3743 13.3743 13.5578 13.5578 k = 0.1667 0.0962 0.2722 ( 2171 PWs) bands (ev): -32.1630 -32.1630 -13.1669 -13.1669 -12.5852 -12.5852 -12.5525 -12.5525 -11.7101 -11.7101 -11.6728 -11.6728 -9.5856 -9.5856 -9.5616 -9.5616 -9.5526 -9.5526 0.3392 0.3392 7.9731 7.9731 9.5031 9.5031 10.1029 10.1029 12.4356 12.4356 13.1317 13.1317 13.3283 13.3283 13.5047 13.5047 k = 0.1597 0.0922 0.2608 ( 2175 PWs) bands (ev): -32.1632 -32.1632 -13.1648 -13.1648 -12.5835 -12.5835 -12.5525 -12.5525 -11.7087 -11.7087 -11.6733 -11.6733 -9.5864 -9.5864 -9.5636 -9.5636 -9.5532 -9.5532 0.3013 0.3013 8.0692 8.0692 9.5817 9.5817 10.1745 10.1745 12.4002 12.4002 13.0722 13.0722 13.2842 13.2842 13.4515 13.4515 k = 0.1528 0.0882 0.2495 ( 2171 PWs) bands (ev): -32.1633 -32.1633 -13.1628 -13.1628 -12.5817 -12.5817 -12.5525 -12.5525 -11.7071 -11.7071 -11.6738 -11.6738 -9.5873 -9.5873 -9.5657 -9.5657 -9.5538 -9.5538 0.2636 0.2636 8.1687 8.1687 9.6642 9.6642 10.2488 10.2488 12.3660 12.3660 13.0106 13.0106 13.2420 13.2420 13.3986 13.3986 k = 0.1458 0.0842 0.2381 ( 2171 PWs) bands (ev): -32.1635 -32.1635 -13.1607 -13.1607 -12.5798 -12.5798 -12.5524 -12.5524 -11.7057 -11.7057 -11.6743 -11.6743 -9.5881 -9.5881 -9.5678 -9.5678 -9.5544 -9.5544 0.2264 0.2264 8.2713 8.2713 9.7507 9.7507 10.3258 10.3258 12.3331 12.3331 12.9479 12.9479 13.2011 13.2011 13.3464 13.3464 k = 0.1389 0.0802 0.2268 ( 2171 PWs) bands (ev): -32.1636 -32.1636 -13.1585 -13.1585 -12.5780 -12.5780 -12.5524 -12.5524 -11.7042 -11.7042 -11.6750 -11.6750 -9.5890 -9.5890 -9.5701 -9.5701 -9.5550 -9.5550 0.1897 0.1897 8.3764 8.3764 9.8414 9.8414 10.4052 10.4052 12.3016 12.3016 12.8848 12.8848 13.1608 13.1608 13.2956 13.2956 k = 0.1319 0.0762 0.2155 ( 2171 PWs) bands (ev): -32.1638 -32.1638 -13.1564 -13.1564 -12.5761 -12.5761 -12.5524 -12.5524 -11.7027 -11.7027 -11.6756 -11.6756 -9.5899 -9.5899 -9.5723 -9.5723 -9.5556 -9.5556 0.1538 0.1538 8.4837 8.4837 9.9364 9.9364 10.4871 10.4871 12.2713 12.2713 12.8220 12.8220 13.1200 13.1200 13.2469 13.2469 k = 0.1250 0.0722 0.2041 ( 2153 PWs) bands (ev): -32.1639 -32.1639 -13.1542 -13.1542 -12.5741 -12.5741 -12.5523 -12.5523 -11.7012 -11.7012 -11.6763 -11.6763 -9.5907 -9.5907 -9.5746 -9.5746 -9.5562 -9.5562 0.1188 0.1188 8.5926 8.5926 10.0359 10.0359 10.5712 10.5712 12.2425 12.2425 12.7603 12.7603 13.0776 13.0776 13.2015 13.2015 k = 0.1181 0.0682 0.1928 ( 2161 PWs) bands (ev): -32.1641 -32.1641 -13.1521 -13.1521 -12.5722 -12.5722 -12.5523 -12.5523 -11.6998 -11.6998 -11.6771 -11.6771 -9.5916 -9.5916 -9.5768 -9.5768 -9.5568 -9.5568 0.0849 0.0849 8.7027 8.7027 10.1399 10.1399 10.6575 10.6575 12.2151 12.2151 12.6999 12.6999 13.0328 13.0328 13.1601 13.1601 k = 0.1111 0.0642 0.1814 ( 2165 PWs) bands (ev): -32.1642 -32.1642 -13.1500 -13.1500 -12.5703 -12.5703 -12.5523 -12.5523 -11.6984 -11.6984 -11.6778 -11.6778 -9.5925 -9.5925 -9.5791 -9.5791 -9.5573 -9.5573 0.0522 0.0522 8.8133 8.8133 10.2486 10.2486 10.7458 10.7458 12.1891 12.1891 12.6412 12.6412 12.9853 12.9853 13.1229 13.1229 k = 0.1042 0.0601 0.1701 ( 2159 PWs) bands (ev): -32.1643 -32.1643 -13.1480 -13.1480 -12.5684 -12.5684 -12.5522 -12.5522 -11.6971 -11.6971 -11.6786 -11.6786 -9.5933 -9.5933 -9.5813 -9.5813 -9.5579 -9.5579 0.0208 0.0208 8.9239 8.9239 10.3621 10.3621 10.8360 10.8360 12.1645 12.1645 12.5847 12.5847 12.9356 12.9356 13.0898 13.0898 k = 0.0972 0.0561 0.1588 ( 2155 PWs) bands (ev): -32.1645 -32.1645 -13.1460 -13.1460 -12.5666 -12.5666 -12.5522 -12.5522 -11.6958 -11.6958 -11.6793 -11.6793 -9.5941 -9.5941 -9.5834 -9.5834 -9.5584 -9.5584 -0.0091 -0.0091 9.0340 9.0340 10.4802 10.4802 10.9281 10.9281 12.1415 12.1415 12.5303 12.5303 12.8843 12.8843 13.0600 13.0600 k = 0.0903 0.0521 0.1474 ( 2157 PWs) bands (ev): -32.1646 -32.1646 -13.1441 -13.1441 -12.5648 -12.5648 -12.5522 -12.5522 -11.6945 -11.6945 -11.6801 -11.6801 -9.5949 -9.5949 -9.5855 -9.5855 -9.5589 -9.5589 -0.0374 -0.0374 9.1429 9.1429 10.6031 10.6031 11.0217 11.0217 12.1199 12.1199 12.4784 12.4784 12.8325 12.8325 13.0330 13.0330 k = 0.0833 0.0481 0.1361 ( 2157 PWs) bands (ev): -32.1647 -32.1647 -13.1422 -13.1422 -12.5631 -12.5631 -12.5521 -12.5521 -11.6934 -11.6934 -11.6808 -11.6808 -9.5957 -9.5957 -9.5875 -9.5875 -9.5593 -9.5593 -0.0640 -0.0640 9.2498 9.2498 10.7304 10.7304 11.1169 11.1169 12.0998 12.0998 12.4291 12.4291 12.7808 12.7808 13.0082 13.0082 k = 0.0764 0.0441 0.1247 ( 2157 PWs) bands (ev): -32.1648 -32.1648 -13.1405 -13.1405 -12.5614 -12.5614 -12.5521 -12.5521 -11.6922 -11.6922 -11.6816 -11.6816 -9.5964 -9.5964 -9.5894 -9.5894 -9.5598 -9.5598 -0.0889 -0.0889 9.3542 9.3542 10.8620 10.8620 11.2133 11.2133 12.0814 12.0814 12.3825 12.3825 12.7301 12.7301 12.9851 12.9851 k = 0.0694 0.0401 0.1134 ( 2157 PWs) bands (ev): -32.1649 -32.1649 -13.1389 -13.1389 -12.5599 -12.5599 -12.5521 -12.5521 -11.6912 -11.6912 -11.6822 -11.6822 -9.5970 -9.5970 -9.5912 -9.5912 -9.5602 -9.5602 -0.1118 -0.1118 9.4552 9.4552 10.9974 10.9974 11.3109 11.3109 12.0645 12.0645 12.3388 12.3388 12.6813 12.6813 12.9633 12.9633 k = 0.0625 0.0361 0.1021 ( 2157 PWs) bands (ev): -32.1650 -32.1650 -13.1373 -13.1373 -12.5585 -12.5585 -12.5521 -12.5521 -11.6902 -11.6902 -11.6829 -11.6829 -9.5977 -9.5977 -9.5929 -9.5929 -9.5605 -9.5605 -0.1329 -0.1329 9.5520 9.5520 11.1358 11.1358 11.4092 11.4092 12.0492 12.0492 12.2985 12.2985 12.6354 12.6354 12.9423 12.9423 k = 0.0556 0.0321 0.0907 ( 2157 PWs) bands (ev): -32.1651 -32.1651 -13.1360 -13.1360 -12.5571 -12.5571 -12.5520 -12.5520 -11.6894 -11.6894 -11.6835 -11.6835 -9.5982 -9.5982 -9.5944 -9.5944 -9.5609 -9.5609 -0.1519 -0.1519 9.6436 9.6436 11.2761 11.2761 11.5079 11.5079 12.0356 12.0356 12.2620 12.2620 12.5933 12.5933 12.9218 12.9218 k = 0.0486 0.0281 0.0794 ( 2157 PWs) bands (ev): -32.1652 -32.1652 -13.1347 -13.1347 -12.5560 -12.5560 -12.5520 -12.5520 -11.6886 -11.6886 -11.6840 -11.6840 -9.5988 -9.5988 -9.5958 -9.5958 -9.5612 -9.5612 -0.1688 -0.1688 9.7290 9.7290 11.4164 11.4164 11.6062 11.6062 12.0238 12.0238 12.2307 12.2307 12.5563 12.5563 12.9008 12.9008 k = 0.0417 0.0241 0.0680 ( 2159 PWs) bands (ev): -32.1653 -32.1653 -13.1336 -13.1336 -12.5549 -12.5549 -12.5520 -12.5520 -11.6879 -11.6879 -11.6845 -11.6845 -9.5992 -9.5992 -9.5970 -9.5970 -9.5614 -9.5614 -0.1836 -0.1836 9.8071 9.8071 11.5534 11.5534 11.7029 11.7029 12.0138 12.0138 12.2074 12.2074 12.5259 12.5259 12.8786 12.8786 k = 0.0347 0.0200 0.0567 ( 2155 PWs) bands (ev): -32.1653 -32.1653 -13.1327 -13.1327 -12.5540 -12.5540 -12.5520 -12.5520 -11.6873 -11.6873 -11.6849 -11.6849 -9.5996 -9.5996 -9.5981 -9.5981 -9.5617 -9.5617 -0.1962 -0.1962 9.8765 9.8765 11.6817 11.6817 11.7948 11.7948 12.0062 12.0062 12.1978 12.1978 12.5037 12.5037 12.8537 12.8537 k = 0.0278 0.0160 0.0454 ( 2147 PWs) bands (ev): -32.1654 -32.1654 -13.1319 -13.1319 -12.5533 -12.5533 -12.5520 -12.5520 -11.6868 -11.6868 -11.6853 -11.6853 -9.5999 -9.5999 -9.5989 -9.5989 -9.5618 -9.5618 -0.2065 -0.2065 9.9359 9.9359 11.7933 11.7933 11.8737 11.8737 12.0018 12.0018 12.2140 12.2140 12.4921 12.4921 12.8243 12.8243 k = 0.0208 0.0120 0.0340 ( 2139 PWs) bands (ev): -32.1654 -32.1654 -13.1313 -13.1313 -12.5527 -12.5527 -12.5520 -12.5520 -11.6864 -11.6864 -11.6855 -11.6855 -9.6002 -9.6002 -9.5996 -9.5996 -9.5620 -9.5620 -0.2146 -0.2146 9.9840 9.9840 11.8793 11.8793 11.9254 11.9254 12.0032 12.0032 12.2706 12.2706 12.4935 12.4935 12.7885 12.7885 k = 0.0139 0.0080 0.0227 ( 2125 PWs) bands (ev): -32.1654 -32.1654 -13.1308 -13.1308 -12.5523 -12.5523 -12.5519 -12.5519 -11.6861 -11.6861 -11.6857 -11.6857 -9.6003 -9.6003 -9.6001 -9.6001 -9.5621 -9.5621 -0.2204 -0.2204 10.0195 10.0195 11.9313 11.9313 11.9479 11.9479 12.0157 12.0157 12.3655 12.3655 12.5099 12.5099 12.7457 12.7457 k = 0.0069 0.0040 0.0113 ( 2123 PWs) bands (ev): -32.1654 -32.1654 -13.1306 -13.1306 -12.5520 -12.5520 -12.5519 -12.5519 -11.6859 -11.6859 -11.6858 -11.6858 -9.6005 -9.6005 -9.6004 -9.6004 -9.5622 -9.5622 -0.2239 -0.2239 10.0413 10.0413 11.9512 11.9512 11.9544 11.9544 12.0355 12.0355 12.4774 12.4774 12.5376 12.5376 12.7012 12.7012 k = 0.0000 0.0000 0.0000 ( 2133 PWs) bands (ev): -32.1654 -32.1654 -13.1305 -13.1305 -12.5519 -12.5519 -12.5519 -12.5519 -11.6859 -11.6859 -11.6859 -11.6859 -9.6005 -9.6005 -9.6005 -9.6005 -9.5622 -9.5622 -0.2250 -0.2250 10.0486 10.0486 11.9555 11.9555 11.9555 11.9555 12.0444 12.0444 12.5557 12.5557 12.5557 12.5557 12.6773 12.6773 k = 0.0000 0.0000 0.0000 ( 2133 PWs) bands (ev): -32.1654 -32.1654 -13.1305 -13.1305 -12.5519 -12.5519 -12.5519 -12.5519 -11.6859 -11.6859 -11.6859 -11.6859 -9.6005 -9.6005 -9.6005 -9.6005 -9.5622 -9.5622 -0.2250 -0.2250 10.0486 10.0486 11.9555 11.9555 11.9555 11.9555 12.0444 12.0444 12.5557 12.5557 12.5557 12.5557 12.6773 12.6773 k = 0.0114 0.0066 0.0046 ( 2127 PWs) bands (ev): -32.1654 -32.1654 -13.1306 -13.1306 -12.5520 -12.5520 -12.5519 -12.5519 -11.6859 -11.6859 -11.6858 -11.6858 -9.6004 -9.6004 -9.6004 -9.6004 -9.5622 -9.5622 -0.2239 -0.2239 10.0412 10.0412 11.9524 11.9524 11.9530 11.9530 12.0355 12.0355 12.4879 12.4879 12.5224 12.5224 12.7104 12.7104 k = 0.0227 0.0131 0.0093 ( 2130 PWs) bands (ev): -32.1654 -32.1654 -13.1308 -13.1308 -12.5523 -12.5523 -12.5519 -12.5519 -11.6861 -11.6861 -11.6857 -11.6857 -9.6003 -9.6003 -9.6002 -9.6002 -9.5621 -9.5621 -0.2204 -0.2204 10.0194 10.0194 11.9348 11.9348 11.9419 11.9419 12.0178 12.0178 12.3906 12.3906 12.4681 12.4681 12.7683 12.7683 k = 0.0341 0.0197 0.0139 ( 2148 PWs) bands (ev): -32.1654 -32.1654 -13.1313 -13.1313 -12.5527 -12.5527 -12.5520 -12.5520 -11.6865 -11.6865 -11.6855 -11.6855 -9.6000 -9.6000 -9.5998 -9.5998 -9.5620 -9.5620 -0.2146 -0.2146 9.9838 9.9838 11.8765 11.8765 11.9196 11.9196 12.0142 12.0142 12.3036 12.3036 12.4236 12.4236 12.8288 12.8288 k = 0.0455 0.0262 0.0186 ( 2157 PWs) bands (ev): -32.1654 -32.1654 -13.1319 -13.1319 -12.5533 -12.5533 -12.5520 -12.5520 -11.6869 -11.6869 -11.6852 -11.6852 -9.5996 -9.5996 -9.5992 -9.5992 -9.5618 -9.5618 -0.2064 -0.2064 9.9356 9.9356 11.7813 11.7813 11.8789 11.8789 12.0245 12.0245 12.2373 12.2373 12.3947 12.3947 12.8912 12.8912 k = 0.0568 0.0328 0.0232 ( 2151 PWs) bands (ev): -32.1653 -32.1653 -13.1327 -13.1327 -12.5540 -12.5540 -12.5520 -12.5520 -11.6874 -11.6874 -11.6848 -11.6848 -9.5991 -9.5991 -9.5985 -9.5985 -9.5617 -9.5617 -0.1960 -0.1960 9.8760 9.8760 11.6636 11.6636 11.8163 11.8163 12.0414 12.0414 12.1966 12.1966 12.3786 12.3786 12.9576 12.9576 k = 0.0682 0.0394 0.0278 ( 2151 PWs) bands (ev): -32.1653 -32.1653 -13.1336 -13.1336 -12.5549 -12.5549 -12.5520 -12.5520 -11.6881 -11.6881 -11.6843 -11.6843 -9.5985 -9.5985 -9.5977 -9.5977 -9.5614 -9.5614 -0.1833 -0.1833 9.8065 9.8065 11.5330 11.5330 11.7354 11.7354 12.0618 12.0618 12.1781 12.1781 12.3711 12.3711 13.0300 13.0300 k = 0.0795 0.0459 0.0325 ( 2163 PWs) bands (ev): -32.1652 -32.1652 -13.1348 -13.1348 -12.5560 -12.5560 -12.5521 -12.5521 -11.6889 -11.6889 -11.6837 -11.6837 -9.5978 -9.5978 -9.5967 -9.5967 -9.5612 -9.5612 -0.1684 -0.1684 9.7282 9.7282 11.3957 11.3957 11.6435 11.6435 12.0844 12.0844 12.1749 12.1749 12.3690 12.3690 13.1092 13.1092 k = 0.0909 0.0525 0.0371 ( 2163 PWs) bands (ev): -32.1651 -32.1651 -13.1360 -13.1360 -12.5572 -12.5572 -12.5521 -12.5521 -11.6897 -11.6897 -11.6831 -11.6831 -9.5970 -9.5970 -9.5956 -9.5956 -9.5609 -9.5609 -0.1513 -0.1513 9.6424 9.6424 11.2554 11.2554 11.5463 11.5463 12.1087 12.1087 12.1817 12.1817 12.3704 12.3704 13.1957 13.1957 k = 0.1023 0.0590 0.0418 ( 2157 PWs) bands (ev): -32.1650 -32.1650 -13.1374 -13.1374 -12.5585 -12.5585 -12.5522 -12.5522 -11.6907 -11.6907 -11.6823 -11.6823 -9.5960 -9.5960 -9.5943 -9.5943 -9.5605 -9.5605 -0.1321 -0.1321 9.5500 9.5500 11.1148 11.1148 11.4469 11.4469 12.1343 12.1343 12.1952 12.1952 12.3744 12.3744 13.2892 13.2892 k = 0.1136 0.0656 0.0464 ( 2157 PWs) bands (ev): -32.1649 -32.1649 -13.1390 -13.1390 -12.5600 -12.5600 -12.5523 -12.5523 -11.6917 -11.6917 -11.6815 -11.6815 -9.5951 -9.5951 -9.5929 -9.5929 -9.5602 -9.5602 -0.1108 -0.1108 9.4521 9.4521 10.9755 10.9755 11.3473 11.3473 12.1609 12.1609 12.2136 12.2136 12.3803 12.3803 13.3893 13.3893 k = 0.1250 0.0722 0.0510 ( 2163 PWs) bands (ev): -32.1648 -32.1648 -13.1407 -13.1407 -12.5615 -12.5615 -12.5524 -12.5524 -11.6929 -11.6929 -11.6807 -11.6807 -9.5940 -9.5940 -9.5914 -9.5914 -9.5597 -9.5597 -0.0875 -0.0875 9.3493 9.3493 10.8387 10.8387 11.2485 11.2485 12.1883 12.1883 12.2360 12.2360 12.3882 12.3882 13.4953 13.4953 k = 0.1364 0.0787 0.0557 ( 2163 PWs) bands (ev): -32.1647 -32.1647 -13.1424 -13.1424 -12.5632 -12.5632 -12.5525 -12.5525 -11.6941 -11.6941 -11.6798 -11.6798 -9.5928 -9.5928 -9.5898 -9.5898 -9.5593 -9.5593 -0.0622 -0.0622 9.2423 9.2423 10.7052 10.7052 11.1511 11.1511 12.2164 12.2164 12.2618 12.2618 12.3983 12.3983 13.6064 13.6064 k = 0.1477 0.0853 0.0603 ( 2163 PWs) bands (ev): -32.1646 -32.1646 -13.1443 -13.1443 -12.5650 -12.5650 -12.5526 -12.5526 -11.6953 -11.6953 -11.6788 -11.6788 -9.5916 -9.5916 -9.5881 -9.5881 -9.5588 -9.5588 -0.0350 -0.0350 9.1318 9.1318 10.5757 10.5757 11.0555 11.0555 12.2449 12.2449 12.2906 12.2906 12.4109 12.4109 13.7221 13.7221 k = 0.1591 0.0919 0.0649 ( 2169 PWs) bands (ev): -32.1645 -32.1645 -13.1463 -13.1463 -12.5669 -12.5669 -12.5528 -12.5528 -11.6967 -11.6967 -11.6778 -11.6778 -9.5903 -9.5903 -9.5863 -9.5863 -9.5583 -9.5583 -0.0060 -0.0060 9.0183 9.0183 10.4506 10.4506 10.9621 10.9621 12.2733 12.2733 12.3222 12.3222 12.4264 12.4264 13.8416 13.8416 k = 0.1705 0.0984 0.0696 ( 2169 PWs) bands (ev): -32.1643 -32.1643 -13.1484 -13.1484 -12.5689 -12.5689 -12.5530 -12.5530 -11.6980 -11.6980 -11.6767 -11.6767 -9.5889 -9.5889 -9.5844 -9.5844 -9.5578 -9.5578 0.0247 0.0247 8.9023 8.9023 10.3302 10.3302 10.8709 10.8709 12.3014 12.3014 12.3563 12.3563 12.4454 12.4454 13.9644 13.9644 k = 0.1818 0.1050 0.0742 ( 2169 PWs) bands (ev): -32.1642 -32.1642 -13.1506 -13.1506 -12.5710 -12.5710 -12.5532 -12.5532 -11.6995 -11.6995 -11.6756 -11.6756 -9.5875 -9.5875 -9.5824 -9.5824 -9.5573 -9.5573 0.0570 0.0570 8.7844 8.7844 10.2146 10.2146 10.7822 10.7822 12.3288 12.3288 12.3928 12.3928 12.4685 12.4685 14.0898 14.0898 k = 0.1932 0.1115 0.0789 ( 2163 PWs) bands (ev): -32.1641 -32.1641 -13.1528 -13.1528 -12.5731 -12.5731 -12.5534 -12.5534 -11.7009 -11.7009 -11.6745 -11.6745 -9.5860 -9.5860 -9.5804 -9.5804 -9.5567 -9.5567 0.0908 0.0908 8.6650 8.6650 10.1040 10.1040 10.6961 10.6961 12.3553 12.3553 12.4316 12.4316 12.4958 12.4958 14.2174 14.2174 k = 0.2045 0.1181 0.0835 ( 2163 PWs) bands (ev): -32.1639 -32.1639 -13.1551 -13.1551 -12.5752 -12.5752 -12.5536 -12.5536 -11.7024 -11.7024 -11.6733 -11.6733 -9.5845 -9.5845 -9.5783 -9.5783 -9.5562 -9.5562 0.1260 0.1260 8.5446 8.5446 9.9983 9.9983 10.6126 10.6126 12.3813 12.3813 12.4725 12.4725 12.5272 12.5272 14.3466 14.3466 k = 0.2159 0.1247 0.0881 ( 2166 PWs) bands (ev): -32.1638 -32.1638 -13.1574 -13.1574 -12.5774 -12.5774 -12.5539 -12.5539 -11.7039 -11.7039 -11.6721 -11.6721 -9.5830 -9.5830 -9.5761 -9.5761 -9.5556 -9.5556 0.1625 0.1625 8.4238 8.4238 9.8976 9.8976 10.5318 10.5318 12.4071 12.4071 12.5153 12.5153 12.5625 12.5625 14.4770 14.4770 k = 0.2273 0.1312 0.0928 ( 2166 PWs) bands (ev): -32.1636 -32.1636 -13.1597 -13.1597 -12.5797 -12.5797 -12.5542 -12.5542 -11.7054 -11.7054 -11.6709 -11.6709 -9.5815 -9.5815 -9.5739 -9.5739 -9.5550 -9.5550 0.2001 0.2001 8.3031 8.3031 9.8018 9.8018 10.4538 10.4538 12.4334 12.4334 12.5599 12.5599 12.6010 12.6010 14.6078 14.6078 k = 0.2386 0.1378 0.0974 ( 2172 PWs) bands (ev): -32.1635 -32.1635 -13.1621 -13.1621 -12.5819 -12.5819 -12.5545 -12.5545 -11.7069 -11.7069 -11.6697 -11.6697 -9.5799 -9.5799 -9.5718 -9.5718 -9.5544 -9.5544 0.2387 0.2387 8.1828 8.1828 9.7108 9.7108 10.3787 10.3787 12.4608 12.4608 12.6063 12.6063 12.6423 12.6423 14.7387 14.7387 k = 0.2500 0.1443 0.1021 ( 2172 PWs) bands (ev): -32.1633 -32.1633 -13.1645 -13.1645 -12.5842 -12.5842 -12.5548 -12.5548 -11.7084 -11.7084 -11.6685 -11.6685 -9.5783 -9.5783 -9.5696 -9.5696 -9.5538 -9.5538 0.2782 0.2782 8.0635 8.0635 9.6244 9.6244 10.3064 10.3064 12.4896 12.4896 12.6542 12.6542 12.6859 12.6859 14.8689 14.8689 k = 0.2614 0.1509 0.1067 ( 2172 PWs) bands (ev): -32.1632 -32.1632 -13.1668 -13.1668 -12.5864 -12.5864 -12.5552 -12.5552 -11.7099 -11.7099 -11.6673 -11.6673 -9.5768 -9.5768 -9.5673 -9.5673 -9.5531 -9.5531 0.3183 0.3183 7.9457 7.9457 9.5426 9.5426 10.2372 10.2372 12.5203 12.5203 12.7035 12.7035 12.7314 12.7314 14.9975 14.9975 k = 0.2727 0.1575 0.1113 ( 2172 PWs) bands (ev): -32.1630 -32.1630 -13.1691 -13.1691 -12.5886 -12.5886 -12.5556 -12.5556 -11.7113 -11.7113 -11.6662 -11.6662 -9.5752 -9.5752 -9.5652 -9.5652 -9.5525 -9.5525 0.3589 0.3589 7.8298 7.8298 9.4652 9.4652 10.1708 10.1708 12.5533 12.5533 12.7540 12.7540 12.7784 12.7784 15.1232 15.1232 k = 0.2841 0.1640 0.1160 ( 2178 PWs) bands (ev): -32.1629 -32.1629 -13.1715 -13.1715 -12.5908 -12.5908 -12.5559 -12.5559 -11.7127 -11.7127 -11.6650 -11.6650 -9.5737 -9.5737 -9.5630 -9.5630 -9.5519 -9.5519 0.3998 0.3998 7.7161 7.7161 9.3921 9.3921 10.1076 10.1076 12.5886 12.5886 12.8055 12.8055 12.8267 12.8267 15.2440 15.2440 k = 0.2955 0.1706 0.1206 ( 2178 PWs) bands (ev): -32.1627 -32.1627 -13.1737 -13.1737 -12.5930 -12.5930 -12.5563 -12.5563 -11.7141 -11.7141 -11.6639 -11.6639 -9.5722 -9.5722 -9.5609 -9.5609 -9.5513 -9.5513 0.4408 0.4408 7.6052 7.6052 9.3233 9.3233 10.0474 10.0474 12.6266 12.6266 12.8579 12.8579 12.8760 12.8760 15.3559 15.3559 k = 0.3068 0.1771 0.1253 ( 2172 PWs) bands (ev): -32.1626 -32.1626 -13.1759 -13.1759 -12.5951 -12.5951 -12.5567 -12.5567 -11.7154 -11.7154 -11.6628 -11.6628 -9.5707 -9.5707 -9.5588 -9.5588 -9.5507 -9.5507 0.4817 0.4817 7.4974 7.4974 9.2585 9.2585 9.9902 9.9902 12.6674 12.6674 12.9108 12.9108 12.9259 12.9259 15.4499 15.4499 k = 0.3182 0.1837 0.1299 ( 2178 PWs) bands (ev): -32.1624 -32.1624 -13.1781 -13.1781 -12.5971 -12.5971 -12.5572 -12.5572 -11.7167 -11.7167 -11.6617 -11.6617 -9.5693 -9.5693 -9.5567 -9.5567 -9.5501 -9.5501 0.5223 0.5223 7.3931 7.3931 9.1978 9.1978 9.9362 9.9362 12.7110 12.7110 12.9640 12.9640 12.9762 12.9762 15.5068 15.5068 k = 0.3295 0.1903 0.1345 ( 2178 PWs) bands (ev): -32.1623 -32.1623 -13.1801 -13.1801 -12.5991 -12.5991 -12.5576 -12.5576 -11.7179 -11.7179 -11.6607 -11.6607 -9.5679 -9.5679 -9.5548 -9.5548 -9.5495 -9.5495 0.5623 0.5623 7.2928 7.2928 9.1411 9.1411 9.8853 9.8853 12.7576 12.7576 13.0172 13.0172 13.0267 13.0267 15.5023 15.5023 k = 0.3409 0.1968 0.1392 ( 2178 PWs) bands (ev): -32.1622 -32.1622 -13.1821 -13.1821 -12.6010 -12.6010 -12.5580 -12.5580 -11.7191 -11.7191 -11.6597 -11.6597 -9.5666 -9.5666 -9.5529 -9.5529 -9.5490 -9.5490 0.6015 0.6015 7.1966 7.1966 9.0883 9.0883 9.8376 9.8376 12.8072 12.8072 13.0701 13.0701 13.0769 13.0769 15.4409 15.4409 k = 0.3523 0.2034 0.1438 ( 2172 PWs) bands (ev): -32.1620 -32.1620 -13.1840 -13.1840 -12.6028 -12.6028 -12.5584 -12.5584 -11.7202 -11.7202 -11.6587 -11.6587 -9.5653 -9.5653 -9.5511 -9.5511 -9.5484 -9.5484 0.6397 0.6397 7.1052 7.1052 9.0393 9.0393 9.7931 9.7931 12.8599 12.8599 13.1224 13.1224 13.1266 13.1266 15.3483 15.3483 k = 0.3636 0.2099 0.1485 ( 2175 PWs) bands (ev): -32.1619 -32.1619 -13.1858 -13.1858 -12.6045 -12.6045 -12.5588 -12.5588 -11.7212 -11.7212 -11.6578 -11.6578 -9.5642 -9.5642 -9.5494 -9.5494 -9.5479 -9.5479 0.6765 0.6765 7.0187 7.0187 8.9941 8.9941 9.7519 9.7519 12.9155 12.9155 13.1737 13.1737 13.1755 13.1755 15.2413 15.2413 k = 0.3750 0.2165 0.1531 ( 2174 PWs) bands (ev): -32.1618 -32.1618 -13.1874 -13.1874 -12.6061 -12.6061 -12.5592 -12.5592 -11.7222 -11.7222 -11.6570 -11.6570 -9.5631 -9.5631 -9.5478 -9.5478 -9.5474 -9.5474 0.7117 0.7117 6.9375 6.9375 8.9526 8.9526 9.7138 9.7138 12.9742 12.9742 13.2232 13.2232 13.2235 13.2235 15.1277 15.1277 k = 0.3864 0.2231 0.1577 ( 2183 PWs) bands (ev): -32.1617 -32.1617 -13.1890 -13.1890 -12.6075 -12.6075 -12.5595 -12.5595 -11.7231 -11.7231 -11.6562 -11.6562 -9.5620 -9.5620 -9.5470 -9.5470 -9.5463 -9.5463 0.7451 0.7451 6.8620 6.8620 8.9148 8.9148 9.6790 9.6790 13.0357 13.0357 13.2694 13.2694 13.2715 13.2715 15.0111 15.0111 k = 0.3977 0.2296 0.1624 ( 2195 PWs) bands (ev): -32.1616 -32.1616 -13.1904 -13.1904 -12.6089 -12.6089 -12.5599 -12.5599 -11.7239 -11.7239 -11.6555 -11.6555 -9.5611 -9.5611 -9.5465 -9.5465 -9.5449 -9.5449 0.7763 0.7763 6.7925 6.7925 8.8807 8.8807 9.6474 9.6474 13.0998 13.0998 13.3141 13.3141 13.3170 13.3170 14.8936 14.8936 k = 0.4091 0.2362 0.1670 ( 2195 PWs) bands (ev): -32.1615 -32.1615 -13.1917 -13.1917 -12.6101 -12.6101 -12.5602 -12.5602 -11.7247 -11.7247 -11.6549 -11.6549 -9.5602 -9.5602 -9.5461 -9.5461 -9.5436 -9.5436 0.8051 0.8051 6.7294 6.7294 8.8503 8.8503 9.6192 9.6192 13.1660 13.1660 13.3572 13.3572 13.3598 13.3598 14.7764 14.7764 k = 0.4205 0.2427 0.1716 ( 2195 PWs) bands (ev): -32.1614 -32.1614 -13.1929 -13.1929 -12.6113 -12.6113 -12.5605 -12.5605 -11.7253 -11.7253 -11.6543 -11.6543 -9.5595 -9.5595 -9.5458 -9.5458 -9.5425 -9.5425 0.8312 0.8312 6.6728 6.6728 8.8235 8.8235 9.5942 9.5942 13.2332 13.2332 13.3991 13.3991 13.3991 13.3991 14.6605 14.6605 k = 0.4318 0.2493 0.1763 ( 2189 PWs) bands (ev): -32.1614 -32.1614 -13.1939 -13.1939 -12.6122 -12.6122 -12.5607 -12.5607 -11.7259 -11.7259 -11.6538 -11.6538 -9.5588 -9.5588 -9.5455 -9.5455 -9.5415 -9.5415 0.8545 0.8545 6.6232 6.6232 8.8003 8.8003 9.5726 9.5726 13.2993 13.2993 13.4346 13.4346 13.4415 13.4415 14.5465 14.5465 k = 0.4432 0.2559 0.1809 ( 2177 PWs) bands (ev): -32.1613 -32.1613 -13.1947 -13.1947 -12.6130 -12.6130 -12.5609 -12.5609 -11.7264 -11.7264 -11.6533 -11.6533 -9.5583 -9.5583 -9.5452 -9.5452 -9.5407 -9.5407 0.8745 0.8745 6.5807 6.5807 8.7807 8.7807 9.5542 9.5542 13.3599 13.3599 13.4657 13.4657 13.4880 13.4880 14.4352 14.4352 k = 0.4545 0.2624 0.1856 ( 2177 PWs) bands (ev): -32.1613 -32.1613 -13.1954 -13.1954 -12.6137 -12.6137 -12.5611 -12.5611 -11.7268 -11.7268 -11.6530 -11.6530 -9.5578 -9.5578 -9.5450 -9.5450 -9.5400 -9.5400 0.8913 0.8913 6.5456 6.5456 8.7646 8.7646 9.5392 9.5392 13.4088 13.4088 13.4919 13.4919 13.5438 13.5438 14.3272 14.3272 k = 0.4659 0.2690 0.1902 ( 2168 PWs) bands (ev): -32.1612 -32.1612 -13.1960 -13.1960 -12.6142 -12.6142 -12.5613 -12.5613 -11.7271 -11.7271 -11.6527 -11.6527 -9.5574 -9.5574 -9.5448 -9.5448 -9.5394 -9.5394 0.9045 0.9045 6.5182 6.5182 8.7522 8.7522 9.5275 9.5275 13.4432 13.4432 13.5128 13.5128 13.6106 13.6106 14.2239 14.2239 k = 0.4773 0.2756 0.1948 ( 2168 PWs) bands (ev): -32.1612 -32.1612 -13.1964 -13.1964 -12.6146 -12.6146 -12.5614 -12.5614 -11.7273 -11.7273 -11.6525 -11.6525 -9.5572 -9.5572 -9.5447 -9.5447 -9.5390 -9.5390 0.9140 0.9140 6.4984 6.4984 8.7433 8.7433 9.5192 9.5192 13.4652 13.4652 13.5280 13.5280 13.6832 13.6832 14.1278 14.1278 k = 0.4886 0.2821 0.1995 ( 2180 PWs) bands (ev): -32.1612 -32.1612 -13.1966 -13.1966 -12.6149 -12.6149 -12.5614 -12.5614 -11.7274 -11.7274 -11.6524 -11.6524 -9.5570 -9.5570 -9.5446 -9.5446 -9.5388 -9.5388 0.9198 0.9198 6.4865 6.4865 8.7379 8.7379 9.5141 9.5141 13.4775 13.4775 13.5372 13.5372 13.7507 13.7507 14.0471 14.0471 k = 0.5000 0.2887 0.2041 ( 2186 PWs) bands (ev): -32.1612 -32.1612 -13.1967 -13.1967 -12.6149 -12.6149 -12.5615 -12.5615 -11.7275 -11.7275 -11.6524 -11.6524 -9.5570 -9.5570 -9.5446 -9.5446 -9.5387 -9.5387 0.9217 0.9217 6.4825 6.4825 8.7362 8.7362 9.5125 9.5125 13.4814 13.4814 13.5403 13.5403 13.7841 13.7841 14.0095 14.0095 k = 0.5000 0.2887 0.2041 ( 2186 PWs) bands (ev): -32.1612 -32.1612 -13.1967 -13.1967 -12.6149 -12.6149 -12.5615 -12.5615 -11.7275 -11.7275 -11.6524 -11.6524 -9.5570 -9.5570 -9.5446 -9.5446 -9.5387 -9.5387 0.9217 0.9217 6.4825 6.4825 8.7362 8.7362 9.5125 9.5125 13.4814 13.4814 13.5403 13.5403 13.7841 13.7841 14.0095 14.0095 k = 0.5040 0.2770 0.2107 ( 2180 PWs) bands (ev): -32.1612 -32.1612 -13.1967 -13.1967 -12.6149 -12.6149 -12.5614 -12.5614 -11.7275 -11.7275 -11.6525 -11.6525 -9.5570 -9.5570 -9.5446 -9.5446 -9.5388 -9.5388 0.9216 0.9216 6.4843 6.4843 8.7359 8.7359 9.5120 9.5120 13.4776 13.4776 13.5369 13.5369 13.7820 13.7820 14.0205 14.0205 k = 0.5081 0.2654 0.2173 ( 2170 PWs) bands (ev): -32.1612 -32.1612 -13.1966 -13.1966 -12.6146 -12.6146 -12.5614 -12.5614 -11.7275 -11.7275 -11.6528 -11.6528 -9.5571 -9.5571 -9.5446 -9.5446 -9.5390 -9.5390 0.9212 0.9212 6.4896 6.4896 8.7352 8.7352 9.5105 9.5105 13.4647 13.4647 13.5297 13.5297 13.7762 13.7762 14.0514 14.0514 k = 0.5121 0.2538 0.2239 ( 2166 PWs) bands (ev): -32.1611 -32.1611 -13.1964 -13.1964 -12.6142 -12.6142 -12.5612 -12.5612 -11.7276 -11.7276 -11.6533 -11.6533 -9.5573 -9.5573 -9.5446 -9.5446 -9.5393 -9.5393 0.9205 0.9205 6.4985 6.4985 8.7339 8.7339 9.5082 9.5082 13.4417 13.4417 13.5232 13.5232 13.7672 13.7672 14.0978 14.0978 k = 0.5161 0.2421 0.2305 ( 2170 PWs) bands (ev): -32.1611 -32.1611 -13.1962 -13.1962 -12.6136 -12.6136 -12.5611 -12.5611 -11.7278 -11.7278 -11.6540 -11.6540 -9.5576 -9.5576 -9.5447 -9.5447 -9.5398 -9.5398 0.9195 0.9195 6.5109 6.5109 8.7319 8.7319 9.5050 9.5050 13.4108 13.4108 13.5188 13.5188 13.7556 13.7556 14.1555 14.1555 k = 0.5202 0.2305 0.2370 ( 2178 PWs) bands (ev): -32.1611 -32.1611 -13.1959 -13.1959 -12.6129 -12.6129 -12.5608 -12.5608 -11.7279 -11.7279 -11.6549 -11.6549 -9.5579 -9.5579 -9.5447 -9.5447 -9.5403 -9.5403 0.9182 0.9182 6.5268 6.5268 8.7294 8.7294 9.5012 9.5012 13.3753 13.3753 13.5160 13.5160 13.7420 13.7420 14.2212 14.2212 k = 0.5242 0.2188 0.2436 ( 2179 PWs) bands (ev): -32.1611 -32.1611 -13.1955 -13.1955 -12.6121 -12.6121 -12.5605 -12.5605 -11.7281 -11.7281 -11.6560 -11.6560 -9.5584 -9.5584 -9.5448 -9.5448 -9.5410 -9.5410 0.9167 0.9167 6.5460 6.5460 8.7260 8.7260 9.4969 9.4969 13.3373 13.3373 13.5139 13.5139 13.7269 13.7269 14.2925 14.2925 k = 0.5282 0.2072 0.2502 ( 2179 PWs) bands (ev): -32.1611 -32.1611 -13.1951 -13.1951 -12.6110 -12.6110 -12.5602 -12.5602 -11.7284 -11.7284 -11.6572 -11.6572 -9.5589 -9.5589 -9.5449 -9.5449 -9.5417 -9.5417 0.9149 0.9149 6.5687 6.5687 8.7218 8.7218 9.4922 9.4922 13.2980 13.2980 13.5124 13.5124 13.7109 13.7109 14.3675 14.3675 k = 0.5323 0.1956 0.2568 ( 2181 PWs) bands (ev): -32.1611 -32.1611 -13.1946 -13.1946 -12.6099 -12.6099 -12.5598 -12.5598 -11.7286 -11.7286 -11.6586 -11.6586 -9.5595 -9.5595 -9.5450 -9.5450 -9.5425 -9.5425 0.9129 0.9129 6.5945 6.5945 8.7166 8.7166 9.4875 9.4875 13.2576 13.2576 13.5112 13.5112 13.6950 13.6950 14.4446 14.4446 k = 0.5363 0.1839 0.2634 ( 2183 PWs) bands (ev): -32.1610 -32.1610 -13.1941 -13.1941 -12.6086 -12.6086 -12.5594 -12.5594 -11.7290 -11.7290 -11.6602 -11.6602 -9.5601 -9.5601 -9.5452 -9.5452 -9.5433 -9.5433 0.9106 0.9106 6.6236 6.6236 8.7103 8.7103 9.4830 9.4830 13.2159 13.2159 13.5104 13.5104 13.6799 13.6799 14.5223 14.5223 k = 0.5403 0.1723 0.2700 ( 2181 PWs) bands (ev): -32.1610 -32.1610 -13.1936 -13.1936 -12.6072 -12.6072 -12.5590 -12.5590 -11.7293 -11.7293 -11.6619 -11.6619 -9.5609 -9.5609 -9.5457 -9.5457 -9.5440 -9.5440 0.9082 0.9082 6.6557 6.6557 8.7027 8.7027 9.4788 9.4788 13.1726 13.1726 13.5101 13.5101 13.6667 13.6667 14.5990 14.5990 k = 0.5444 0.1606 0.2766 ( 2177 PWs) bands (ev): -32.1610 -32.1610 -13.1929 -13.1929 -12.6057 -12.6057 -12.5585 -12.5585 -11.7297 -11.7297 -11.6638 -11.6638 -9.5618 -9.5618 -9.5464 -9.5464 -9.5444 -9.5444 0.9055 0.9055 6.6908 6.6908 8.6939 8.6939 9.4753 9.4753 13.1272 13.1272 13.5104 13.5104 13.6562 13.6562 14.6729 14.6729 k = 0.5484 0.1490 0.2831 ( 2181 PWs) bands (ev): -32.1609 -32.1609 -13.1923 -13.1923 -12.6042 -12.6042 -12.5579 -12.5579 -11.7301 -11.7301 -11.6658 -11.6658 -9.5627 -9.5627 -9.5473 -9.5473 -9.5446 -9.5446 0.9027 0.9027 6.7287 6.7287 8.6837 8.6837 9.4727 9.4727 13.0791 13.0791 13.5116 13.5116 13.6490 13.6490 14.7418 14.7418 k = 0.5524 0.1374 0.2897 ( 2183 PWs) bands (ev): -32.1609 -32.1609 -13.1916 -13.1916 -12.6025 -12.6025 -12.5574 -12.5574 -11.7305 -11.7305 -11.6678 -11.6678 -9.5637 -9.5637 -9.5484 -9.5484 -9.5447 -9.5447 0.8997 0.8997 6.7693 6.7693 8.6722 8.6722 9.4711 9.4711 13.0282 13.0282 13.5139 13.5139 13.6458 13.6458 14.8031 14.8031 k = 0.5565 0.1257 0.2963 ( 2184 PWs) bands (ev): -32.1608 -32.1608 -13.1909 -13.1909 -12.6007 -12.6007 -12.5567 -12.5567 -11.7310 -11.7310 -11.6700 -11.6700 -9.5648 -9.5648 -9.5496 -9.5496 -9.5448 -9.5448 0.8966 0.8966 6.8123 6.8123 8.6592 8.6592 9.4708 9.4708 12.9742 12.9742 13.5175 13.5175 13.6468 13.6468 14.8540 14.8540 k = 0.5605 0.1141 0.3029 ( 2187 PWs) bands (ev): -32.1608 -32.1608 -13.1901 -13.1901 -12.5989 -12.5989 -12.5561 -12.5561 -11.7315 -11.7315 -11.6722 -11.6722 -9.5659 -9.5659 -9.5507 -9.5507 -9.5448 -9.5448 0.8933 0.8933 6.8576 6.8576 8.6448 8.6448 9.4719 9.4719 12.9173 12.9173 13.5225 13.5225 13.6524 13.6524 14.8916 14.8916 k = 0.5645 0.1024 0.3095 ( 2187 PWs) bands (ev): -32.1608 -32.1608 -13.1893 -13.1893 -12.5971 -12.5971 -12.5555 -12.5555 -11.7321 -11.7321 -11.6744 -11.6744 -9.5671 -9.5671 -9.5520 -9.5520 -9.5449 -9.5449 0.8899 0.8899 6.9049 6.9049 8.6293 8.6293 9.4746 9.4746 12.8577 12.8577 13.5288 13.5288 13.6625 13.6625 14.9136 14.9136 k = 0.5685 0.0908 0.3161 ( 2189 PWs) bands (ev): -32.1607 -32.1607 -13.1885 -13.1885 -12.5952 -12.5952 -12.5548 -12.5548 -11.7327 -11.7327 -11.6767 -11.6767 -9.5683 -9.5683 -9.5532 -9.5532 -9.5449 -9.5449 0.8864 0.8864 6.9541 6.9541 8.6127 8.6127 9.4788 9.4788 12.7957 12.7957 13.5365 13.5365 13.6773 13.6773 14.9186 14.9186 k = 0.5726 0.0792 0.3226 ( 2194 PWs) bands (ev): -32.1607 -32.1607 -13.1877 -13.1877 -12.5933 -12.5933 -12.5541 -12.5541 -11.7333 -11.7333 -11.6790 -11.6790 -9.5696 -9.5696 -9.5544 -9.5544 -9.5449 -9.5449 0.8828 0.8828 7.0048 7.0048 8.5952 8.5952 9.4847 9.4847 12.7317 12.7317 13.5453 13.5453 13.6967 13.6967 14.9075 14.9075 k = 0.5766 0.0675 0.3292 ( 2198 PWs) bands (ev): -32.1606 -32.1606 -13.1869 -13.1869 -12.5914 -12.5914 -12.5534 -12.5534 -11.7339 -11.7339 -11.6812 -11.6812 -9.5709 -9.5709 -9.5556 -9.5556 -9.5449 -9.5449 0.8790 0.8790 7.0566 7.0566 8.5772 8.5772 9.4922 9.4922 12.6663 12.6663 13.5554 13.5554 13.7205 13.7205 14.8820 14.8820 k = 0.5806 0.0559 0.3358 ( 2196 PWs) bands (ev): -32.1606 -32.1606 -13.1861 -13.1861 -12.5895 -12.5895 -12.5527 -12.5527 -11.7346 -11.7346 -11.6835 -11.6835 -9.5721 -9.5721 -9.5569 -9.5569 -9.5449 -9.5449 0.8752 0.8752 7.1093 7.1093 8.5590 8.5590 9.5014 9.5014 12.6000 12.6000 13.5666 13.5666 13.7486 13.7486 14.8452 14.8452 k = 0.5847 0.0442 0.3424 ( 2196 PWs) bands (ev): -32.1606 -32.1606 -13.1853 -13.1853 -12.5876 -12.5876 -12.5520 -12.5520 -11.7353 -11.7353 -11.6856 -11.6856 -9.5733 -9.5733 -9.5581 -9.5581 -9.5449 -9.5449 0.8713 0.8713 7.1624 7.1624 8.5410 8.5410 9.5121 9.5121 12.5331 12.5331 13.5791 13.5791 13.7806 13.7806 14.7999 14.7999 k = 0.5887 0.0326 0.3490 ( 2186 PWs) bands (ev): -32.1605 -32.1605 -13.1845 -13.1845 -12.5858 -12.5858 -12.5513 -12.5513 -11.7360 -11.7360 -11.6877 -11.6877 -9.5745 -9.5745 -9.5594 -9.5594 -9.5449 -9.5449 0.8673 0.8673 7.2155 7.2155 8.5236 8.5236 9.5244 9.5244 12.4663 12.4663 13.5927 13.5927 13.8162 13.8162 14.7487 14.7487 k = 0.5927 0.0210 0.3556 ( 2183 PWs) bands (ev): -32.1605 -32.1605 -13.1837 -13.1837 -12.5840 -12.5840 -12.5506 -12.5506 -11.7367 -11.7367 -11.6898 -11.6898 -9.5756 -9.5756 -9.5606 -9.5606 -9.5449 -9.5449 0.8632 0.8632 7.2678 7.2678 8.5075 8.5075 9.5381 9.5381 12.3999 12.3999 13.6076 13.6076 13.8550 13.8550 14.6938 14.6938 k = 0.5968 0.0093 0.3622 ( 2186 PWs) bands (ev): -32.1605 -32.1605 -13.1829 -13.1829 -12.5822 -12.5822 -12.5500 -12.5500 -11.7374 -11.7374 -11.6917 -11.6917 -9.5767 -9.5767 -9.5619 -9.5619 -9.5449 -9.5449 0.8589 0.8589 7.3189 7.3189 8.4931 8.4931 9.5532 9.5532 12.3343 12.3343 13.6237 13.6237 13.8966 13.8966 14.6369 14.6369 k = 0.6008-0.0023 0.3687 ( 2190 PWs) bands (ev): -32.1604 -32.1604 -13.1822 -13.1822 -12.5805 -12.5805 -12.5494 -12.5494 -11.7381 -11.7381 -11.6935 -11.6935 -9.5777 -9.5777 -9.5631 -9.5631 -9.5449 -9.5449 0.8545 0.8545 7.3680 7.3680 8.4813 8.4813 9.5697 9.5697 12.2699 12.2699 13.6410 13.6410 13.9405 13.9405 14.5792 14.5792 k = 0.6048-0.0140 0.3753 ( 2184 PWs) bands (ev): -32.1604 -32.1604 -13.1814 -13.1814 -12.5788 -12.5788 -12.5488 -12.5488 -11.7388 -11.7388 -11.6952 -11.6952 -9.5786 -9.5786 -9.5644 -9.5644 -9.5449 -9.5449 0.8500 0.8500 7.4143 7.4143 8.4728 8.4728 9.5874 9.5874 12.2071 12.2071 13.6596 13.6596 13.9862 13.9862 14.5221 14.5221 k = 0.6089-0.0256 0.3819 ( 2185 PWs) bands (ev): -32.1604 -32.1604 -13.1807 -13.1807 -12.5773 -12.5773 -12.5483 -12.5483 -11.7395 -11.7395 -11.6967 -11.6967 -9.5794 -9.5794 -9.5656 -9.5656 -9.5449 -9.5449 0.8454 0.8454 7.4570 7.4570 8.4683 8.4683 9.6064 9.6064 12.1460 12.1460 13.6793 13.6793 14.0331 14.0331 14.4666 14.4666 k = 0.6129-0.0372 0.3885 ( 2189 PWs) bands (ev): -32.1603 -32.1603 -13.1800 -13.1800 -12.5757 -12.5757 -12.5478 -12.5478 -11.7401 -11.7401 -11.6982 -11.6982 -9.5800 -9.5800 -9.5669 -9.5669 -9.5449 -9.5449 0.8405 0.8405 7.4952 7.4952 8.4688 8.4688 9.6265 9.6265 12.0870 12.0870 13.7001 13.7001 14.0803 14.0803 14.4142 14.4142 k = 0.6169-0.0489 0.3951 ( 2189 PWs) bands (ev): -32.1603 -32.1603 -13.1793 -13.1793 -12.5743 -12.5743 -12.5474 -12.5474 -11.7407 -11.7407 -11.6995 -11.6995 -9.5806 -9.5806 -9.5682 -9.5682 -9.5449 -9.5449 0.8354 0.8354 7.5281 7.5281 8.4749 8.4749 9.6478 9.6478 12.0302 12.0302 13.7217 13.7217 14.1255 14.1255 14.3671 14.3671 k = 0.6210-0.0605 0.4017 ( 2189 PWs) bands (ev): -32.1603 -32.1603 -13.1787 -13.1787 -12.5730 -12.5730 -12.5471 -12.5471 -11.7412 -11.7412 -11.7006 -11.7006 -9.5811 -9.5811 -9.5694 -9.5694 -9.5449 -9.5449 0.8301 0.8301 7.5551 7.5551 8.4871 8.4871 9.6701 9.6701 11.9758 11.9758 13.7440 13.7440 14.1636 14.1636 14.3310 14.3310 k = 0.6250-0.0722 0.4082 ( 2171 PWs) bands (ev): -32.1603 -32.1603 -13.1780 -13.1780 -12.5717 -12.5717 -12.5468 -12.5468 -11.7416 -11.7416 -11.7017 -11.7017 -9.5814 -9.5814 -9.5706 -9.5706 -9.5450 -9.5450 0.8244 0.8244 7.5761 7.5761 8.5059 8.5059 9.6935 9.6935 11.9237 11.9237 13.7668 13.7668 14.1805 14.1805 14.3199 14.3199 k = 0.6250-0.0722 0.4082 ( 2171 PWs) bands (ev): -32.1603 -32.1603 -13.1780 -13.1780 -12.5717 -12.5717 -12.5468 -12.5468 -11.7416 -11.7416 -11.7017 -11.7017 -9.5814 -9.5814 -9.5706 -9.5706 -9.5450 -9.5450 0.8244 0.8244 7.5761 7.5761 8.5059 8.5059 9.6935 9.6935 11.9237 11.9237 13.7668 13.7668 14.1805 14.1805 14.3199 14.3199 k = 0.6181-0.0682 0.4196 ( 2186 PWs) bands (ev): -32.1603 -32.1603 -13.1781 -13.1781 -12.5717 -12.5717 -12.5468 -12.5468 -11.7416 -11.7416 -11.7017 -11.7017 -9.5815 -9.5815 -9.5705 -9.5705 -9.5450 -9.5450 0.8246 0.8246 7.5766 7.5766 8.5070 8.5070 9.6882 9.6882 11.9304 11.9304 13.7647 13.7647 14.1792 14.1792 14.3166 14.3166 k = 0.6111-0.0642 0.4309 ( 2185 PWs) bands (ev): -32.1603 -32.1603 -13.1781 -13.1781 -12.5718 -12.5718 -12.5467 -12.5467 -11.7417 -11.7417 -11.7017 -11.7017 -9.5818 -9.5818 -9.5702 -9.5702 -9.5450 -9.5450 0.8250 0.8250 7.5781 7.5781 8.5102 8.5102 9.6727 9.6727 11.9500 11.9500 13.7584 13.7584 14.1754 14.1754 14.3070 14.3070 k = 0.6042-0.0601 0.4423 ( 2180 PWs) bands (ev): -32.1603 -32.1603 -13.1781 -13.1781 -12.5718 -12.5718 -12.5466 -12.5466 -11.7417 -11.7417 -11.7017 -11.7017 -9.5822 -9.5822 -9.5698 -9.5698 -9.5450 -9.5450 0.8257 0.8257 7.5805 7.5805 8.5156 8.5156 9.6475 9.6475 11.9821 11.9821 13.7480 13.7480 14.1684 14.1684 14.2912 14.2912 k = 0.5972-0.0561 0.4536 ( 2184 PWs) bands (ev): -32.1603 -32.1603 -13.1782 -13.1782 -12.5720 -12.5720 -12.5464 -12.5464 -11.7418 -11.7418 -11.7018 -11.7018 -9.5827 -9.5827 -9.5692 -9.5692 -9.5450 -9.5450 0.8267 0.8267 7.5840 7.5840 8.5232 8.5232 9.6137 9.6137 12.0254 12.0254 13.7334 13.7334 14.1568 14.1568 14.2708 14.2708 k = 0.5903-0.0521 0.4649 ( 2192 PWs) bands (ev): -32.1603 -32.1603 -13.1782 -13.1782 -12.5721 -12.5721 -12.5462 -12.5462 -11.7418 -11.7418 -11.7019 -11.7019 -9.5833 -9.5833 -9.5685 -9.5685 -9.5451 -9.5451 0.8280 0.8280 7.5883 7.5883 8.5328 8.5328 9.5725 9.5725 12.0789 12.0789 13.7146 13.7146 14.1385 14.1385 14.2484 14.2484 k = 0.5833-0.0481 0.4763 ( 2190 PWs) bands (ev): -32.1603 -32.1603 -13.1783 -13.1783 -12.5723 -12.5723 -12.5460 -12.5460 -11.7419 -11.7419 -11.7020 -11.7020 -9.5839 -9.5839 -9.5678 -9.5678 -9.5451 -9.5451 0.8294 0.8294 7.5934 7.5934 8.5445 8.5445 9.5252 9.5252 12.1411 12.1411 13.6916 13.6916 14.1109 14.1109 14.2281 14.2281 k = 0.5764-0.0441 0.4876 ( 2194 PWs) bands (ev): -32.1603 -32.1603 -13.1783 -13.1783 -12.5724 -12.5724 -12.5457 -12.5457 -11.7420 -11.7420 -11.7021 -11.7021 -9.5846 -9.5846 -9.5670 -9.5670 -9.5452 -9.5452 0.8311 0.8311 7.5992 7.5992 8.5582 8.5582 9.4733 9.4733 12.2106 12.2106 13.6647 13.6647 14.0733 14.0733 14.2121 14.2121 k = 0.5694-0.0401 0.4990 ( 2194 PWs) bands (ev): -32.1603 -32.1603 -13.1784 -13.1784 -12.5726 -12.5726 -12.5455 -12.5455 -11.7421 -11.7421 -11.7022 -11.7022 -9.5852 -9.5852 -9.5663 -9.5663 -9.5452 -9.5452 0.8328 0.8328 7.6057 7.6057 8.5739 8.5739 9.4180 9.4180 12.2860 12.2860 13.6338 13.6338 14.0283 14.0283 14.2000 14.2000 k = 0.5625-0.0361 0.5103 ( 2188 PWs) bands (ev): -32.1603 -32.1603 -13.1785 -13.1785 -12.5728 -12.5728 -12.5452 -12.5452 -11.7422 -11.7422 -11.7023 -11.7023 -9.5858 -9.5858 -9.5656 -9.5656 -9.5453 -9.5453 0.8347 0.8347 7.6126 7.6126 8.5914 8.5914 9.3606 9.3606 12.3661 12.3661 13.5994 13.5994 13.9793 13.9793 14.1908 14.1908 k = 0.5556-0.0321 0.5217 ( 2190 PWs) bands (ev): -32.1602 -32.1602 -13.1786 -13.1786 -12.5730 -12.5730 -12.5449 -12.5449 -11.7423 -11.7423 -11.7024 -11.7024 -9.5863 -9.5863 -9.5649 -9.5649 -9.5453 -9.5453 0.8367 0.8367 7.6198 7.6198 8.6107 8.6107 9.3022 9.3022 12.4495 12.4495 13.5618 13.5618 13.9288 13.9288 14.1833 14.1833 k = 0.5486-0.0281 0.5330 ( 2189 PWs) bands (ev): -32.1602 -32.1602 -13.1786 -13.1786 -12.5731 -12.5731 -12.5447 -12.5447 -11.7425 -11.7425 -11.7025 -11.7025 -9.5869 -9.5869 -9.5643 -9.5643 -9.5454 -9.5454 0.8386 0.8386 7.6272 7.6272 8.6315 8.6315 9.2440 9.2440 12.5349 12.5349 13.5213 13.5213 13.8792 13.8792 14.1771 14.1771 k = 0.5417-0.0241 0.5443 ( 2187 PWs) bands (ev): -32.1602 -32.1602 -13.1787 -13.1787 -12.5733 -12.5733 -12.5445 -12.5445 -11.7426 -11.7426 -11.7026 -11.7026 -9.5873 -9.5873 -9.5637 -9.5637 -9.5455 -9.5455 0.8405 0.8405 7.6344 7.6344 8.6537 8.6537 9.1872 9.1872 12.6208 12.6208 13.4784 13.4784 13.8318 13.8318 14.1719 14.1719 k = 0.5347-0.0200 0.5557 ( 2189 PWs) bands (ev): -32.1602 -32.1602 -13.1788 -13.1788 -12.5734 -12.5734 -12.5442 -12.5442 -11.7427 -11.7427 -11.7027 -11.7027 -9.5877 -9.5877 -9.5632 -9.5632 -9.5455 -9.5455 0.8423 0.8423 7.6414 7.6414 8.6767 8.6767 9.1329 9.1329 12.7058 12.7058 13.4338 13.4338 13.7881 13.7881 14.1676 14.1676 k = 0.5278-0.0160 0.5670 ( 2195 PWs) bands (ev): -32.1602 -32.1602 -13.1788 -13.1788 -12.5736 -12.5736 -12.5441 -12.5441 -11.7428 -11.7428 -11.7027 -11.7027 -9.5880 -9.5880 -9.5628 -9.5628 -9.5456 -9.5456 0.8439 0.8439 7.6478 7.6478 8.7000 8.7000 9.0826 9.0826 12.7878 12.7878 13.3884 13.3884 13.7493 13.7493 14.1640 14.1640 k = 0.5208-0.0120 0.5784 ( 2195 PWs) bands (ev): -32.1602 -32.1602 -13.1789 -13.1789 -12.5736 -12.5736 -12.5439 -12.5439 -11.7429 -11.7429 -11.7028 -11.7028 -9.5882 -9.5882 -9.5625 -9.5625 -9.5456 -9.5456 0.8453 0.8453 7.6533 7.6533 8.7224 8.7224 9.0381 9.0381 12.8640 12.8640 13.3436 13.3436 13.7168 13.7168 14.1612 14.1612 k = 0.5139-0.0080 0.5897 ( 2195 PWs) bands (ev): -32.1602 -32.1602 -13.1789 -13.1789 -12.5737 -12.5737 -12.5438 -12.5438 -11.7430 -11.7430 -11.7028 -11.7028 -9.5884 -9.5884 -9.5623 -9.5623 -9.5456 -9.5456 0.8464 0.8464 7.6575 7.6575 8.7421 8.7421 9.0019 9.0019 12.9297 12.9297 13.3026 13.3026 13.6918 13.6918 14.1592 14.1592 k = 0.5069-0.0040 0.6010 ( 2194 PWs) bands (ev): -32.1602 -32.1602 -13.1790 -13.1790 -12.5738 -12.5738 -12.5437 -12.5437 -11.7430 -11.7430 -11.7029 -11.7029 -9.5885 -9.5885 -9.5621 -9.5621 -9.5456 -9.5456 0.8470 0.8470 7.6603 7.6603 8.7560 8.7560 8.9777 8.9777 12.9769 12.9769 13.2716 13.2716 13.6760 13.6760 14.1580 14.1580 k = 0.5000 0.0000 0.6124 ( 2180 PWs) bands (ev): -32.1602 -32.1602 -13.1789 -13.1789 -12.5738 -12.5738 -12.5437 -12.5437 -11.7430 -11.7430 -11.7029 -11.7029 -9.5886 -9.5886 -9.5621 -9.5621 -9.5456 -9.5456 0.8473 0.8473 7.6613 7.6613 8.7609 8.7609 8.9693 8.9693 12.9944 12.9944 13.2598 13.2598 13.6705 13.6705 14.1576 14.1576 k = 0.5000 0.0000 0.6124 ( 2180 PWs) bands (ev): -32.1602 -32.1602 -13.1789 -13.1789 -12.5738 -12.5738 -12.5437 -12.5437 -11.7430 -11.7430 -11.7029 -11.7029 -9.5886 -9.5886 -9.5621 -9.5621 -9.5456 -9.5456 0.8473 0.8473 7.6613 7.6613 8.7609 8.7609 8.9693 8.9693 12.9944 12.9944 13.2598 13.2598 13.6705 13.6705 14.1576 14.1576 k = 0.5000 0.0080 0.6010 ( 2188 PWs) bands (ev): -32.1602 -32.1602 -13.1790 -13.1790 -12.5738 -12.5738 -12.5438 -12.5438 -11.7430 -11.7430 -11.7028 -11.7028 -9.5885 -9.5885 -9.5620 -9.5620 -9.5456 -9.5456 0.8474 0.8474 7.6587 7.6587 8.7526 8.7526 8.9791 8.9791 12.9922 12.9922 13.2538 13.2538 13.6819 13.6819 14.1584 14.1584 k = 0.5000 0.0160 0.5897 ( 2194 PWs) bands (ev): -32.1602 -32.1602 -13.1791 -13.1791 -12.5741 -12.5741 -12.5439 -12.5439 -11.7428 -11.7428 -11.7025 -11.7025 -9.5883 -9.5883 -9.5619 -9.5619 -9.5456 -9.5456 0.8479 0.8479 7.6508 7.6508 8.7317 8.7317 9.0046 9.0046 12.9859 12.9859 13.2384 13.2384 13.7132 13.7132 14.1613 14.1613 k = 0.5000 0.0241 0.5784 ( 2194 PWs) bands (ev): -32.1602 -32.1602 -13.1793 -13.1793 -12.5744 -12.5744 -12.5442 -12.5442 -11.7426 -11.7426 -11.7021 -11.7021 -9.5879 -9.5879 -9.5618 -9.5618 -9.5456 -9.5456 0.8486 0.8486 7.6377 7.6377 8.7051 8.7051 9.0388 9.0388 12.9757 12.9757 13.2182 13.2182 13.7580 13.7580 14.1674 14.1674 k = 0.5000 0.0321 0.5670 ( 2192 PWs) bands (ev): -32.1602 -32.1602 -13.1795 -13.1795 -12.5749 -12.5749 -12.5445 -12.5445 -11.7422 -11.7422 -11.7016 -11.7016 -9.5874 -9.5874 -9.5616 -9.5616 -9.5456 -9.5456 0.8495 0.8495 7.6193 7.6193 8.6776 8.6776 9.0770 9.0770 12.9625 12.9625 13.1976 13.1976 13.8091 13.8091 14.1792 14.1792 k = 0.5000 0.0401 0.5557 ( 2194 PWs) bands (ev): -32.1602 -32.1602 -13.1798 -13.1798 -12.5755 -12.5755 -12.5449 -12.5449 -11.7418 -11.7418 -11.7008 -11.7008 -9.5868 -9.5868 -9.5613 -9.5613 -9.5456 -9.5456 0.8508 0.8508 7.5957 7.5957 8.6517 8.6517 9.1164 9.1164 12.9476 12.9476 13.1788 13.1788 13.8588 13.8588 14.2003 14.2003 k = 0.5000 0.0481 0.5443 ( 2198 PWs) bands (ev): -32.1603 -32.1603 -13.1802 -13.1802 -12.5763 -12.5763 -12.5454 -12.5454 -11.7413 -11.7413 -11.7000 -11.7000 -9.5860 -9.5860 -9.5610 -9.5610 -9.5456 -9.5456 0.8522 0.8522 7.5671 7.5671 8.6288 8.6288 9.1555 9.1555 12.9325 12.9325 13.1627 13.1627 13.9001 13.9001 14.2358 14.2358 k = 0.5000 0.0561 0.5330 ( 2198 PWs) bands (ev): -32.1603 -32.1603 -13.1806 -13.1806 -12.5771 -12.5771 -12.5459 -12.5459 -11.7407 -11.7407 -11.6989 -11.6989 -9.5851 -9.5851 -9.5606 -9.5606 -9.5456 -9.5456 0.8540 0.8540 7.5337 7.5337 8.6097 8.6097 9.1933 9.1933 12.9190 12.9190 13.1492 13.1492 13.9281 13.9281 14.2887 14.2887 k = 0.5000 0.0642 0.5217 ( 2200 PWs) bands (ev): -32.1603 -32.1603 -13.1811 -13.1811 -12.5782 -12.5782 -12.5466 -12.5466 -11.7401 -11.7401 -11.6977 -11.6977 -9.5841 -9.5841 -9.5601 -9.5601 -9.5456 -9.5456 0.8559 0.8559 7.4959 7.4959 8.5947 8.5947 9.2290 9.2290 12.9083 12.9083 13.1381 13.1381 13.9425 13.9425 14.3582 14.3582 k = 0.5000 0.0722 0.5103 ( 2200 PWs) bands (ev): -32.1603 -32.1603 -13.1816 -13.1816 -12.5793 -12.5793 -12.5472 -12.5472 -11.7394 -11.7394 -11.6963 -11.6963 -9.5830 -9.5830 -9.5596 -9.5596 -9.5456 -9.5456 0.8581 0.8581 7.4543 7.4543 8.5839 8.5839 9.2621 9.2621 12.9016 12.9016 13.1291 13.1291 13.9464 13.9464 14.4405 14.4405 k = 0.5000 0.0802 0.4990 ( 2194 PWs) bands (ev): -32.1604 -32.1604 -13.1822 -13.1822 -12.5806 -12.5806 -12.5479 -12.5479 -11.7387 -11.7387 -11.6948 -11.6948 -9.5818 -9.5818 -9.5591 -9.5591 -9.5456 -9.5456 0.8605 0.8605 7.4093 7.4093 8.5771 8.5771 9.2924 9.2924 12.8995 12.8995 13.1220 13.1220 13.9429 13.9429 14.5313 14.5313 k = 0.5000 0.0882 0.4876 ( 2198 PWs) bands (ev): -32.1604 -32.1604 -13.1828 -13.1828 -12.5819 -12.5819 -12.5487 -12.5487 -11.7380 -11.7380 -11.6932 -11.6932 -9.5805 -9.5805 -9.5585 -9.5585 -9.5455 -9.5455 0.8631 0.8631 7.3616 7.3616 8.5739 8.5739 9.3196 9.3196 12.9025 12.9025 13.1167 13.1167 13.9344 13.9344 14.6270 14.6270 k = 0.5000 0.0962 0.4763 ( 2202 PWs) bands (ev): -32.1604 -32.1604 -13.1835 -13.1835 -12.5834 -12.5834 -12.5494 -12.5494 -11.7373 -11.7373 -11.6914 -11.6914 -9.5791 -9.5791 -9.5578 -9.5578 -9.5455 -9.5455 0.8658 0.8658 7.3117 7.3117 8.5740 8.5740 9.3437 9.3437 12.9107 12.9107 13.1132 13.1132 13.9226 13.9226 14.7215 14.7215 k = 0.5000 0.1042 0.4649 ( 2198 PWs) bands (ev): -32.1605 -32.1605 -13.1842 -13.1842 -12.5850 -12.5850 -12.5502 -12.5502 -11.7366 -11.7366 -11.6895 -11.6895 -9.5777 -9.5777 -9.5571 -9.5571 -9.5455 -9.5455 0.8687 0.8687 7.2604 7.2604 8.5771 8.5771 9.3647 9.3647 12.9239 12.9239 13.1117 13.1117 13.9083 13.9083 14.7926 14.7926 k = 0.5000 0.1123 0.4536 ( 2202 PWs) bands (ev): -32.1605 -32.1605 -13.1849 -13.1849 -12.5866 -12.5866 -12.5510 -12.5510 -11.7359 -11.7359 -11.6875 -11.6875 -9.5763 -9.5763 -9.5564 -9.5564 -9.5454 -9.5454 0.8717 0.8717 7.2081 7.2081 8.5826 8.5826 9.3829 9.3829 12.9417 12.9417 13.1123 13.1123 13.8925 13.8925 14.8334 14.8334 k = 0.5000 0.1203 0.4423 ( 2204 PWs) bands (ev): -32.1606 -32.1606 -13.1856 -13.1856 -12.5883 -12.5883 -12.5517 -12.5517 -11.7352 -11.7352 -11.6854 -11.6854 -9.5748 -9.5748 -9.5556 -9.5556 -9.5454 -9.5454 0.8748 0.8748 7.1554 7.1554 8.5902 8.5902 9.3983 9.3983 12.9636 12.9636 13.1156 13.1156 13.8754 13.8754 14.8645 14.8645 k = 0.5000 0.1283 0.4309 ( 2198 PWs) bands (ev): -32.1606 -32.1606 -13.1864 -13.1864 -12.5901 -12.5901 -12.5525 -12.5525 -11.7345 -11.7345 -11.6832 -11.6832 -9.5733 -9.5733 -9.5547 -9.5547 -9.5454 -9.5454 0.8779 0.8779 7.1027 7.1027 8.5993 8.5993 9.4112 9.4112 12.9883 12.9883 13.1223 13.1223 13.8578 13.8578 14.8895 14.8895 k = 0.5000 0.1363 0.4196 ( 2196 PWs) bands (ev): -32.1606 -32.1606 -13.1871 -13.1871 -12.5919 -12.5919 -12.5533 -12.5533 -11.7338 -11.7338 -11.6810 -11.6810 -9.5718 -9.5718 -9.5539 -9.5539 -9.5453 -9.5453 0.8811 0.8811 7.0504 7.0504 8.6097 8.6097 9.4221 9.4221 13.0146 13.0146 13.1333 13.1333 13.8397 13.8397 14.9074 14.9074 k = 0.5000 0.1443 0.4082 ( 2204 PWs) bands (ev): -32.1607 -32.1607 -13.1879 -13.1879 -12.5937 -12.5937 -12.5540 -12.5540 -11.7332 -11.7332 -11.6788 -11.6788 -9.5703 -9.5703 -9.5529 -9.5529 -9.5453 -9.5453 0.8844 0.8844 6.9991 6.9991 8.6208 8.6208 9.4312 9.4312 13.0405 13.0405 13.1499 13.1499 13.8217 13.8217 14.9166 14.9166 k = 0.5000 0.1524 0.3969 ( 2192 PWs) bands (ev): -32.1607 -32.1607 -13.1887 -13.1887 -12.5955 -12.5955 -12.5547 -12.5547 -11.7326 -11.7326 -11.6765 -11.6765 -9.5689 -9.5689 -9.5520 -9.5520 -9.5452 -9.5452 0.8876 0.8876 6.9489 6.9489 8.6325 8.6325 9.4389 9.4389 13.0645 13.0645 13.1733 13.1733 13.8040 13.8040 14.9152 14.9152 k = 0.5000 0.1604 0.3856 ( 2190 PWs) bands (ev): -32.1608 -32.1608 -13.1895 -13.1895 -12.5973 -12.5973 -12.5554 -12.5554 -11.7320 -11.7320 -11.6742 -11.6742 -9.5675 -9.5675 -9.5510 -9.5510 -9.5452 -9.5452 0.8909 0.8909 6.9003 6.9003 8.6442 8.6442 9.4455 9.4455 13.0861 13.0861 13.2031 13.2031 13.7868 13.7868 14.9017 14.9017 k = 0.5000 0.1684 0.3742 ( 2182 PWs) bands (ev): -32.1608 -32.1608 -13.1902 -13.1902 -12.5992 -12.5992 -12.5561 -12.5561 -11.7315 -11.7315 -11.6720 -11.6720 -9.5662 -9.5662 -9.5500 -9.5500 -9.5451 -9.5451 0.8940 0.8940 6.8535 6.8535 8.6558 8.6558 9.4513 9.4513 13.1062 13.1062 13.2379 13.2379 13.7706 13.7706 14.8755 14.8755 k = 0.5000 0.1764 0.3629 ( 2180 PWs) bands (ev): -32.1609 -32.1609 -13.1909 -13.1909 -12.6009 -12.6009 -12.5568 -12.5568 -11.7310 -11.7310 -11.6698 -11.6698 -9.5649 -9.5649 -9.5490 -9.5490 -9.5450 -9.5450 0.8971 0.8971 6.8087 6.8087 8.6671 8.6671 9.4567 9.4567 13.1261 13.1261 13.2755 13.2755 13.7556 13.7556 14.8368 14.8368 k = 0.5000 0.1844 0.3515 ( 2180 PWs) bands (ev): -32.1609 -32.1609 -13.1916 -13.1916 -12.6026 -12.6026 -12.5574 -12.5574 -11.7305 -11.7305 -11.6677 -11.6677 -9.5638 -9.5638 -9.5480 -9.5480 -9.5449 -9.5449 0.9001 0.9001 6.7661 6.7661 8.6776 8.6776 9.4618 9.4618 13.1467 13.1467 13.3142 13.3142 13.7422 13.7422 14.7869 14.7869 k = 0.5000 0.1925 0.3402 ( 2180 PWs) bands (ev): -32.1609 -32.1609 -13.1923 -13.1923 -12.6043 -12.6043 -12.5580 -12.5580 -11.7301 -11.7301 -11.6656 -11.6656 -9.5627 -9.5627 -9.5470 -9.5470 -9.5448 -9.5448 0.9030 0.9030 6.7260 6.7260 8.6874 8.6874 9.4668 9.4668 13.1689 13.1689 13.3524 13.3524 13.7309 13.7309 14.7276 14.7276 k = 0.5000 0.2005 0.3289 ( 2180 PWs) bands (ev): -32.1610 -32.1610 -13.1930 -13.1930 -12.6058 -12.6058 -12.5585 -12.5585 -11.7296 -11.7296 -11.6637 -11.6637 -9.5618 -9.5618 -9.5461 -9.5461 -9.5445 -9.5445 0.9058 0.9058 6.6885 6.6885 8.6963 8.6963 9.4718 9.4718 13.1931 13.1931 13.3885 13.3885 13.7222 13.7222 14.6610 14.6610 k = 0.5000 0.2085 0.3175 ( 2178 PWs) bands (ev): -32.1610 -32.1610 -13.1936 -13.1936 -12.6073 -12.6073 -12.5590 -12.5590 -11.7293 -11.7293 -11.6618 -11.6618 -9.5609 -9.5609 -9.5455 -9.5455 -9.5441 -9.5441 0.9084 0.9084 6.6538 6.6538 8.7043 8.7043 9.4769 9.4769 13.2193 13.2193 13.4213 13.4213 13.7167 13.7167 14.5894 14.5894 k = 0.5000 0.2165 0.3062 ( 2180 PWs) bands (ev): -32.1610 -32.1610 -13.1942 -13.1942 -12.6087 -12.6087 -12.5594 -12.5594 -11.7289 -11.7289 -11.6601 -11.6601 -9.5601 -9.5601 -9.5452 -9.5452 -9.5433 -9.5433 0.9108 0.9108 6.6220 6.6220 8.7112 8.7112 9.4820 9.4820 13.2478 13.2478 13.4497 13.4497 13.7150 13.7150 14.5147 14.5147 k = 0.5000 0.2245 0.2948 ( 2182 PWs) bands (ev): -32.1611 -32.1611 -13.1947 -13.1947 -12.6100 -12.6100 -12.5599 -12.5599 -11.7286 -11.7286 -11.6586 -11.6586 -9.5594 -9.5594 -9.5450 -9.5450 -9.5425 -9.5425 0.9130 0.9130 6.5933 6.5933 8.7171 8.7171 9.4871 9.4871 13.2785 13.2785 13.4727 13.4727 13.7174 13.7174 14.4386 14.4386 k = 0.5000 0.2325 0.2835 ( 2174 PWs) bands (ev): -32.1611 -32.1611 -13.1951 -13.1951 -12.6111 -12.6111 -12.5602 -12.5602 -11.7284 -11.7284 -11.6572 -11.6572 -9.5588 -9.5588 -9.5449 -9.5449 -9.5417 -9.5417 0.9150 0.9150 6.5677 6.5677 8.7221 8.7221 9.4922 9.4922 13.3111 13.3111 13.4900 13.4900 13.7239 13.7239 14.3630 14.3630 k = 0.5000 0.2406 0.2722 ( 2178 PWs) bands (ev): -32.1611 -32.1611 -13.1955 -13.1955 -12.6121 -12.6121 -12.5606 -12.5606 -11.7281 -11.7281 -11.6559 -11.6559 -9.5583 -9.5583 -9.5448 -9.5448 -9.5410 -9.5410 0.9167 0.9167 6.5453 6.5453 8.7262 8.7262 9.4969 9.4969 13.3450 13.3450 13.5023 13.5023 13.7336 13.7336 14.2892 14.2892 k = 0.5000 0.2486 0.2608 ( 2172 PWs) bands (ev): -32.1611 -32.1611 -13.1959 -13.1959 -12.6129 -12.6129 -12.5608 -12.5608 -11.7279 -11.7279 -11.6548 -11.6548 -9.5579 -9.5579 -9.5447 -9.5447 -9.5403 -9.5403 0.9182 0.9182 6.5263 6.5263 8.7295 8.7295 9.5013 9.5013 13.3795 13.3795 13.5107 13.5107 13.7450 13.7450 14.2189 14.2189 k = 0.5000 0.2566 0.2495 ( 2168 PWs) bands (ev): -32.1611 -32.1611 -13.1962 -13.1962 -12.6137 -12.6137 -12.5611 -12.5611 -11.7277 -11.7277 -11.6540 -11.6540 -9.5576 -9.5576 -9.5447 -9.5447 -9.5398 -9.5398 0.9195 0.9195 6.5106 6.5106 8.7320 8.7320 9.5051 9.5051 13.4128 13.4128 13.5170 13.5170 13.7568 13.7568 14.1540 14.1540 k = 0.5000 0.2646 0.2381 ( 2166 PWs) bands (ev): -32.1611 -32.1611 -13.1964 -13.1964 -12.6142 -12.6142 -12.5612 -12.5612 -11.7276 -11.7276 -11.6533 -11.6533 -9.5573 -9.5573 -9.5446 -9.5446 -9.5393 -9.5393 0.9205 0.9205 6.4983 6.4983 8.7339 8.7339 9.5082 9.5082 13.4425 13.4425 13.5227 13.5227 13.7676 13.7676 14.0969 14.0969 k = 0.5000 0.2726 0.2268 ( 2170 PWs) bands (ev): -32.1612 -32.1612 -13.1966 -13.1966 -12.6146 -12.6146 -12.5614 -12.5614 -11.7275 -11.7275 -11.6528 -11.6528 -9.5571 -9.5571 -9.5446 -9.5446 -9.5390 -9.5390 0.9212 0.9212 6.4896 6.4896 8.7352 8.7352 9.5106 9.5106 13.4649 13.4649 13.5297 13.5297 13.7763 13.7763 14.0509 14.0509 k = 0.5000 0.2807 0.2155 ( 2182 PWs) bands (ev): -32.1612 -32.1612 -13.1967 -13.1967 -12.6149 -12.6149 -12.5614 -12.5614 -11.7275 -11.7275 -11.6525 -11.6525 -9.5570 -9.5570 -9.5446 -9.5446 -9.5388 -9.5388 0.9216 0.9216 6.4843 6.4843 8.7359 8.7359 9.5120 9.5120 13.4776 13.4776 13.5370 13.5370 13.7820 13.7820 14.0203 14.0203 k = 0.5000 0.2887 0.2041 ( 2186 PWs) bands (ev): -32.1612 -32.1612 -13.1967 -13.1967 -12.6149 -12.6149 -12.5615 -12.5615 -11.7275 -11.7275 -11.6524 -11.6524 -9.5570 -9.5570 -9.5446 -9.5446 -9.5387 -9.5387 0.9217 0.9217 6.4825 6.4825 8.7362 8.7362 9.5125 9.5125 13.4814 13.4814 13.5403 13.5403 13.7841 13.7841 14.0095 14.0095 k = 0.5000 0.2887 0.2041 ( 2186 PWs) bands (ev): -32.1612 -32.1612 -13.1967 -13.1967 -12.6149 -12.6149 -12.5615 -12.5615 -11.7275 -11.7275 -11.6524 -11.6524 -9.5570 -9.5570 -9.5446 -9.5446 -9.5387 -9.5387 0.9217 0.9217 6.4825 6.4825 8.7362 8.7362 9.5125 9.5125 13.4814 13.4814 13.5403 13.5403 13.7841 13.7841 14.0095 14.0095 k = 0.4960 0.2863 0.2173 ( 2180 PWs) bands (ev): -32.1612 -32.1612 -13.1967 -13.1967 -12.6149 -12.6149 -12.5614 -12.5614 -11.7275 -11.7275 -11.6525 -11.6525 -9.5570 -9.5570 -9.5446 -9.5446 -9.5388 -9.5388 0.9216 0.9216 6.4843 6.4843 8.7359 8.7359 9.5120 9.5120 13.4776 13.4776 13.5369 13.5369 13.7820 13.7820 14.0205 14.0205 k = 0.4919 0.2840 0.2305 ( 2170 PWs) bands (ev): -32.1612 -32.1612 -13.1966 -13.1966 -12.6146 -12.6146 -12.5614 -12.5614 -11.7275 -11.7275 -11.6528 -11.6528 -9.5571 -9.5571 -9.5446 -9.5446 -9.5390 -9.5390 0.9212 0.9212 6.4896 6.4896 8.7352 8.7352 9.5105 9.5105 13.4647 13.4647 13.5297 13.5297 13.7762 13.7762 14.0514 14.0514 k = 0.4879 0.2817 0.2436 ( 2166 PWs) bands (ev): -32.1611 -32.1611 -13.1964 -13.1964 -12.6142 -12.6142 -12.5612 -12.5612 -11.7276 -11.7276 -11.6533 -11.6533 -9.5573 -9.5573 -9.5446 -9.5446 -9.5393 -9.5393 0.9205 0.9205 6.4985 6.4985 8.7339 8.7339 9.5082 9.5082 13.4417 13.4417 13.5232 13.5232 13.7672 13.7672 14.0978 14.0978 k = 0.4839 0.2794 0.2568 ( 2170 PWs) bands (ev): -32.1611 -32.1611 -13.1962 -13.1962 -12.6136 -12.6136 -12.5611 -12.5611 -11.7278 -11.7278 -11.6540 -11.6540 -9.5576 -9.5576 -9.5447 -9.5447 -9.5398 -9.5398 0.9195 0.9195 6.5109 6.5109 8.7319 8.7319 9.5050 9.5050 13.4108 13.4108 13.5188 13.5188 13.7556 13.7556 14.1555 14.1555 k = 0.4798 0.2770 0.2700 ( 2178 PWs) bands (ev): -32.1611 -32.1611 -13.1959 -13.1959 -12.6129 -12.6129 -12.5608 -12.5608 -11.7279 -11.7279 -11.6549 -11.6549 -9.5579 -9.5579 -9.5447 -9.5447 -9.5403 -9.5403 0.9182 0.9182 6.5268 6.5268 8.7294 8.7294 9.5012 9.5012 13.3753 13.3753 13.5160 13.5160 13.7420 13.7420 14.2212 14.2212 k = 0.4758 0.2747 0.2831 ( 2179 PWs) bands (ev): -32.1611 -32.1611 -13.1955 -13.1955 -12.6121 -12.6121 -12.5605 -12.5605 -11.7281 -11.7281 -11.6560 -11.6560 -9.5584 -9.5584 -9.5448 -9.5448 -9.5410 -9.5410 0.9167 0.9167 6.5460 6.5460 8.7260 8.7260 9.4969 9.4969 13.3373 13.3373 13.5139 13.5139 13.7269 13.7269 14.2925 14.2925 k = 0.4718 0.2724 0.2963 ( 2179 PWs) bands (ev): -32.1611 -32.1611 -13.1951 -13.1951 -12.6110 -12.6110 -12.5602 -12.5602 -11.7284 -11.7284 -11.6572 -11.6572 -9.5589 -9.5589 -9.5449 -9.5449 -9.5417 -9.5417 0.9149 0.9149 6.5687 6.5687 8.7218 8.7218 9.4922 9.4922 13.2980 13.2980 13.5124 13.5124 13.7109 13.7109 14.3675 14.3675 k = 0.4677 0.2701 0.3095 ( 2181 PWs) bands (ev): -32.1611 -32.1611 -13.1946 -13.1946 -12.6099 -12.6099 -12.5598 -12.5598 -11.7286 -11.7286 -11.6586 -11.6586 -9.5595 -9.5595 -9.5450 -9.5450 -9.5425 -9.5425 0.9129 0.9129 6.5945 6.5945 8.7166 8.7166 9.4875 9.4875 13.2576 13.2576 13.5112 13.5112 13.6950 13.6950 14.4446 14.4446 k = 0.4637 0.2677 0.3226 ( 2183 PWs) bands (ev): -32.1610 -32.1610 -13.1941 -13.1941 -12.6086 -12.6086 -12.5594 -12.5594 -11.7290 -11.7290 -11.6602 -11.6602 -9.5601 -9.5601 -9.5452 -9.5452 -9.5433 -9.5433 0.9106 0.9106 6.6236 6.6236 8.7103 8.7103 9.4830 9.4830 13.2159 13.2159 13.5104 13.5104 13.6799 13.6799 14.5223 14.5223 k = 0.4597 0.2654 0.3358 ( 2181 PWs) bands (ev): -32.1610 -32.1610 -13.1936 -13.1936 -12.6072 -12.6072 -12.5590 -12.5590 -11.7293 -11.7293 -11.6619 -11.6619 -9.5609 -9.5609 -9.5457 -9.5457 -9.5440 -9.5440 0.9082 0.9082 6.6557 6.6557 8.7027 8.7027 9.4788 9.4788 13.1726 13.1726 13.5101 13.5101 13.6667 13.6667 14.5990 14.5990 k = 0.4556 0.2631 0.3490 ( 2177 PWs) bands (ev): -32.1610 -32.1610 -13.1929 -13.1929 -12.6057 -12.6057 -12.5585 -12.5585 -11.7297 -11.7297 -11.6638 -11.6638 -9.5618 -9.5618 -9.5464 -9.5464 -9.5444 -9.5444 0.9055 0.9055 6.6908 6.6908 8.6939 8.6939 9.4753 9.4753 13.1272 13.1272 13.5104 13.5104 13.6562 13.6562 14.6729 14.6729 k = 0.4516 0.2607 0.3622 ( 2181 PWs) bands (ev): -32.1609 -32.1609 -13.1923 -13.1923 -12.6042 -12.6042 -12.5579 -12.5579 -11.7301 -11.7301 -11.6658 -11.6658 -9.5627 -9.5627 -9.5473 -9.5473 -9.5446 -9.5446 0.9027 0.9027 6.7287 6.7287 8.6837 8.6837 9.4727 9.4727 13.0791 13.0791 13.5116 13.5116 13.6490 13.6490 14.7418 14.7418 k = 0.4476 0.2584 0.3753 ( 2183 PWs) bands (ev): -32.1609 -32.1609 -13.1916 -13.1916 -12.6025 -12.6025 -12.5574 -12.5574 -11.7305 -11.7305 -11.6678 -11.6678 -9.5637 -9.5637 -9.5484 -9.5484 -9.5447 -9.5447 0.8997 0.8997 6.7693 6.7693 8.6722 8.6722 9.4711 9.4711 13.0282 13.0282 13.5139 13.5139 13.6458 13.6458 14.8031 14.8031 k = 0.4435 0.2561 0.3885 ( 2184 PWs) bands (ev): -32.1608 -32.1608 -13.1909 -13.1909 -12.6007 -12.6007 -12.5567 -12.5567 -11.7310 -11.7310 -11.6700 -11.6700 -9.5648 -9.5648 -9.5496 -9.5496 -9.5448 -9.5448 0.8966 0.8966 6.8123 6.8123 8.6592 8.6592 9.4708 9.4708 12.9742 12.9742 13.5175 13.5175 13.6468 13.6468 14.8540 14.8540 k = 0.4395 0.2538 0.4017 ( 2187 PWs) bands (ev): -32.1608 -32.1608 -13.1901 -13.1901 -12.5989 -12.5989 -12.5561 -12.5561 -11.7315 -11.7315 -11.6722 -11.6722 -9.5659 -9.5659 -9.5507 -9.5507 -9.5448 -9.5448 0.8933 0.8933 6.8576 6.8576 8.6448 8.6448 9.4719 9.4719 12.9173 12.9173 13.5225 13.5225 13.6524 13.6524 14.8916 14.8916 k = 0.4355 0.2514 0.4148 ( 2187 PWs) bands (ev): -32.1608 -32.1608 -13.1893 -13.1893 -12.5971 -12.5971 -12.5555 -12.5555 -11.7321 -11.7321 -11.6744 -11.6744 -9.5671 -9.5671 -9.5520 -9.5520 -9.5449 -9.5449 0.8899 0.8899 6.9049 6.9049 8.6293 8.6293 9.4746 9.4746 12.8577 12.8577 13.5288 13.5288 13.6625 13.6625 14.9136 14.9136 k = 0.4315 0.2491 0.4280 ( 2189 PWs) bands (ev): -32.1607 -32.1607 -13.1885 -13.1885 -12.5952 -12.5952 -12.5548 -12.5548 -11.7327 -11.7327 -11.6767 -11.6767 -9.5683 -9.5683 -9.5532 -9.5532 -9.5449 -9.5449 0.8864 0.8864 6.9541 6.9541 8.6127 8.6127 9.4788 9.4788 12.7957 12.7957 13.5365 13.5365 13.6773 13.6773 14.9186 14.9186 k = 0.4274 0.2468 0.4412 ( 2194 PWs) bands (ev): -32.1607 -32.1607 -13.1877 -13.1877 -12.5933 -12.5933 -12.5541 -12.5541 -11.7333 -11.7333 -11.6790 -11.6790 -9.5696 -9.5696 -9.5544 -9.5544 -9.5449 -9.5449 0.8828 0.8828 7.0048 7.0048 8.5952 8.5952 9.4847 9.4847 12.7317 12.7317 13.5453 13.5453 13.6967 13.6967 14.9075 14.9075 k = 0.4234 0.2444 0.4543 ( 2198 PWs) bands (ev): -32.1606 -32.1606 -13.1869 -13.1869 -12.5914 -12.5914 -12.5534 -12.5534 -11.7339 -11.7339 -11.6812 -11.6812 -9.5709 -9.5709 -9.5556 -9.5556 -9.5449 -9.5449 0.8790 0.8790 7.0566 7.0566 8.5772 8.5772 9.4922 9.4922 12.6663 12.6663 13.5554 13.5554 13.7205 13.7205 14.8820 14.8820 k = 0.4194 0.2421 0.4675 ( 2196 PWs) bands (ev): -32.1606 -32.1606 -13.1861 -13.1861 -12.5895 -12.5895 -12.5527 -12.5527 -11.7346 -11.7346 -11.6835 -11.6835 -9.5721 -9.5721 -9.5569 -9.5569 -9.5449 -9.5449 0.8752 0.8752 7.1093 7.1093 8.5590 8.5590 9.5014 9.5014 12.6000 12.6000 13.5666 13.5666 13.7486 13.7486 14.8452 14.8452 k = 0.4153 0.2398 0.4807 ( 2196 PWs) bands (ev): -32.1606 -32.1606 -13.1853 -13.1853 -12.5876 -12.5876 -12.5520 -12.5520 -11.7353 -11.7353 -11.6856 -11.6856 -9.5733 -9.5733 -9.5581 -9.5581 -9.5449 -9.5449 0.8713 0.8713 7.1624 7.1624 8.5410 8.5410 9.5121 9.5121 12.5331 12.5331 13.5791 13.5791 13.7806 13.7806 14.7999 14.7999 k = 0.4113 0.2375 0.4938 ( 2186 PWs) bands (ev): -32.1605 -32.1605 -13.1845 -13.1845 -12.5858 -12.5858 -12.5513 -12.5513 -11.7360 -11.7360 -11.6877 -11.6877 -9.5745 -9.5745 -9.5594 -9.5594 -9.5449 -9.5449 0.8673 0.8673 7.2155 7.2155 8.5236 8.5236 9.5244 9.5244 12.4663 12.4663 13.5927 13.5927 13.8162 13.8162 14.7487 14.7487 k = 0.4073 0.2351 0.5070 ( 2183 PWs) bands (ev): -32.1605 -32.1605 -13.1837 -13.1837 -12.5840 -12.5840 -12.5506 -12.5506 -11.7367 -11.7367 -11.6898 -11.6898 -9.5756 -9.5756 -9.5606 -9.5606 -9.5449 -9.5449 0.8632 0.8632 7.2678 7.2678 8.5075 8.5075 9.5381 9.5381 12.3999 12.3999 13.6076 13.6076 13.8550 13.8550 14.6938 14.6938 k = 0.4032 0.2328 0.5202 ( 2186 PWs) bands (ev): -32.1605 -32.1605 -13.1829 -13.1829 -12.5822 -12.5822 -12.5500 -12.5500 -11.7374 -11.7374 -11.6917 -11.6917 -9.5767 -9.5767 -9.5619 -9.5619 -9.5449 -9.5449 0.8589 0.8589 7.3189 7.3189 8.4931 8.4931 9.5532 9.5532 12.3343 12.3343 13.6237 13.6237 13.8966 13.8966 14.6369 14.6369 k = 0.3992 0.2305 0.5334 ( 2190 PWs) bands (ev): -32.1604 -32.1604 -13.1822 -13.1822 -12.5805 -12.5805 -12.5494 -12.5494 -11.7381 -11.7381 -11.6935 -11.6935 -9.5777 -9.5777 -9.5631 -9.5631 -9.5449 -9.5449 0.8545 0.8545 7.3680 7.3680 8.4813 8.4813 9.5697 9.5697 12.2699 12.2699 13.6410 13.6410 13.9405 13.9405 14.5792 14.5792 k = 0.3952 0.2281 0.5465 ( 2184 PWs) bands (ev): -32.1604 -32.1604 -13.1814 -13.1814 -12.5788 -12.5788 -12.5488 -12.5488 -11.7388 -11.7388 -11.6952 -11.6952 -9.5786 -9.5786 -9.5644 -9.5644 -9.5449 -9.5449 0.8500 0.8500 7.4143 7.4143 8.4728 8.4728 9.5874 9.5874 12.2071 12.2071 13.6596 13.6596 13.9862 13.9862 14.5221 14.5221 k = 0.3911 0.2258 0.5597 ( 2185 PWs) bands (ev): -32.1604 -32.1604 -13.1807 -13.1807 -12.5773 -12.5773 -12.5483 -12.5483 -11.7395 -11.7395 -11.6967 -11.6967 -9.5794 -9.5794 -9.5656 -9.5656 -9.5449 -9.5449 0.8454 0.8454 7.4570 7.4570 8.4683 8.4683 9.6064 9.6064 12.1460 12.1460 13.6793 13.6793 14.0331 14.0331 14.4666 14.4666 k = 0.3871 0.2235 0.5729 ( 2189 PWs) bands (ev): -32.1603 -32.1603 -13.1800 -13.1800 -12.5757 -12.5757 -12.5478 -12.5478 -11.7401 -11.7401 -11.6982 -11.6982 -9.5800 -9.5800 -9.5669 -9.5669 -9.5449 -9.5449 0.8405 0.8405 7.4952 7.4952 8.4688 8.4688 9.6265 9.6265 12.0870 12.0870 13.7001 13.7001 14.0803 14.0803 14.4142 14.4142 k = 0.3831 0.2212 0.5860 ( 2189 PWs) bands (ev): -32.1603 -32.1603 -13.1793 -13.1793 -12.5743 -12.5743 -12.5474 -12.5474 -11.7407 -11.7407 -11.6995 -11.6995 -9.5806 -9.5806 -9.5682 -9.5682 -9.5449 -9.5449 0.8354 0.8354 7.5281 7.5281 8.4749 8.4749 9.6478 9.6478 12.0302 12.0302 13.7217 13.7217 14.1255 14.1255 14.3671 14.3671 k = 0.3790 0.2188 0.5992 ( 2189 PWs) bands (ev): -32.1603 -32.1603 -13.1787 -13.1787 -12.5730 -12.5730 -12.5471 -12.5471 -11.7412 -11.7412 -11.7006 -11.7006 -9.5811 -9.5811 -9.5694 -9.5694 -9.5449 -9.5449 0.8301 0.8301 7.5551 7.5551 8.4871 8.4871 9.6701 9.6701 11.9758 11.9758 13.7440 13.7440 14.1636 14.1636 14.3310 14.3310 k = 0.3750 0.2165 0.6124 ( 2171 PWs) bands (ev): -32.1603 -32.1603 -13.1780 -13.1780 -12.5717 -12.5717 -12.5468 -12.5468 -11.7416 -11.7416 -11.7017 -11.7017 -9.5814 -9.5814 -9.5706 -9.5706 -9.5450 -9.5450 0.8244 0.8244 7.5761 7.5761 8.5059 8.5059 9.6935 9.6935 11.9237 11.9237 13.7668 13.7668 14.1805 14.1805 14.3199 14.3199 k = 0.6250-0.0722 0.4082 ( 2171 PWs) bands (ev): -32.1603 -32.1603 -13.1780 -13.1780 -12.5717 -12.5717 -12.5468 -12.5468 -11.7416 -11.7416 -11.7017 -11.7017 -9.5814 -9.5814 -9.5706 -9.5706 -9.5450 -9.5450 0.8244 0.8244 7.5761 7.5761 8.5059 8.5059 9.6935 9.6935 11.9237 11.9237 13.7668 13.7668 14.1805 14.1805 14.3199 14.3199 k = 0.6181-0.0842 0.4082 ( 2191 PWs) bands (ev): -32.1603 -32.1603 -13.1770 -13.1770 -12.5696 -12.5696 -12.5464 -12.5464 -11.7423 -11.7423 -11.7033 -11.7033 -9.5819 -9.5819 -9.5727 -9.5727 -9.5450 -9.5450 0.8142 0.8142 7.6042 7.6042 8.5488 8.5488 9.7358 9.7358 11.8375 11.8375 13.8053 13.8053 14.1809 14.1809 14.3301 14.3301 k = 0.6111-0.0962 0.4082 ( 2191 PWs) bands (ev): -32.1603 -32.1603 -13.1760 -13.1760 -12.5675 -12.5675 -12.5460 -12.5460 -11.7429 -11.7429 -11.7049 -11.7049 -9.5824 -9.5824 -9.5748 -9.5748 -9.5451 -9.5451 0.8035 0.8035 7.6272 7.6272 8.6016 8.6016 9.7804 9.7804 11.7538 11.7538 13.8423 13.8423 14.1798 14.1798 14.3355 14.3355 k = 0.6042-0.1083 0.4082 ( 2199 PWs) bands (ev): -32.1603 -32.1603 -13.1750 -13.1750 -12.5654 -12.5654 -12.5456 -12.5456 -11.7436 -11.7436 -11.7064 -11.7064 -9.5829 -9.5829 -9.5769 -9.5769 -9.5451 -9.5451 0.7925 0.7925 7.6451 7.6451 8.6634 8.6634 9.8271 9.8271 11.6726 11.6726 13.8774 13.8774 14.1771 14.1771 14.3317 14.3317 k = 0.5972-0.1203 0.4082 ( 2199 PWs) bands (ev): -32.1603 -32.1603 -13.1739 -13.1739 -12.5634 -12.5634 -12.5452 -12.5452 -11.7443 -11.7443 -11.7078 -11.7078 -9.5834 -9.5834 -9.5789 -9.5789 -9.5452 -9.5452 0.7814 0.7814 7.6585 7.6585 8.7333 8.7333 9.8755 9.8755 11.5939 11.5939 13.9106 13.9106 14.1717 14.1717 14.2952 14.2952 k = 0.5903-0.1323 0.4082 ( 2189 PWs) bands (ev): -32.1603 -32.1603 -13.1729 -13.1729 -12.5615 -12.5615 -12.5448 -12.5448 -11.7449 -11.7449 -11.7092 -11.7092 -9.5840 -9.5840 -9.5807 -9.5807 -9.5452 -9.5452 0.7703 0.7703 7.6679 7.6679 8.8098 8.8098 9.9255 9.9255 11.5175 11.5175 13.9413 13.9413 14.1550 14.1550 14.2196 14.2196 k = 0.5833-0.1443 0.4082 ( 2189 PWs) bands (ev): -32.1603 -32.1603 -13.1719 -13.1719 -12.5596 -12.5596 -12.5444 -12.5444 -11.7456 -11.7456 -11.7104 -11.7104 -9.5846 -9.5846 -9.5824 -9.5824 -9.5453 -9.5453 0.7595 0.7595 7.6742 7.6742 8.8917 8.8917 9.9767 9.9767 11.4434 11.4434 13.9678 13.9678 14.0921 14.0921 14.1840 14.1840 k = 0.5764-0.1564 0.4082 ( 2185 PWs) bands (ev): -32.1603 -32.1603 -13.1710 -13.1710 -12.5579 -12.5579 -12.5440 -12.5440 -11.7463 -11.7463 -11.7115 -11.7115 -9.5856 -9.5856 -9.5837 -9.5837 -9.5454 -9.5454 0.7489 0.7489 7.6779 7.6779 8.9772 8.9772 10.0289 10.0289 11.3714 11.3714 13.9714 13.9714 14.0266 14.0266 14.1735 14.1735 k = 0.5694-0.1684 0.4082 ( 2185 PWs) bands (ev): -32.1603 -32.1603 -13.1701 -13.1701 -12.5562 -12.5562 -12.5437 -12.5437 -11.7469 -11.7469 -11.7125 -11.7125 -9.5869 -9.5869 -9.5846 -9.5846 -9.5455 -9.5455 0.7389 0.7389 7.6797 7.6797 9.0648 9.0648 10.0817 10.0817 11.3013 11.3013 13.9019 13.9019 14.0327 14.0327 14.1638 14.1638 k = 0.5625-0.1804 0.4082 ( 2193 PWs) bands (ev): -32.1603 -32.1603 -13.1693 -13.1693 -12.5547 -12.5547 -12.5433 -12.5433 -11.7475 -11.7475 -11.7134 -11.7134 -9.5883 -9.5883 -9.5851 -9.5851 -9.5455 -9.5455 0.7294 0.7294 7.6802 7.6802 9.1529 9.1529 10.1348 10.1348 11.2331 11.2331 13.8209 13.8209 14.0520 14.0520 14.1463 14.1463 k = 0.5556-0.1925 0.4082 ( 2193 PWs) bands (ev): -32.1603 -32.1603 -13.1685 -13.1685 -12.5533 -12.5533 -12.5429 -12.5429 -11.7481 -11.7481 -11.7142 -11.7142 -9.5896 -9.5896 -9.5856 -9.5856 -9.5456 -9.5456 0.7207 0.7207 7.6797 7.6797 9.2399 9.2399 10.1880 10.1880 11.1666 11.1666 13.7442 13.7442 14.0676 14.0676 14.1124 14.1124 k = 0.5486-0.2045 0.4082 ( 2189 PWs) bands (ev): -32.1603 -32.1603 -13.1678 -13.1678 -12.5521 -12.5521 -12.5426 -12.5426 -11.7487 -11.7487 -11.7149 -11.7149 -9.5909 -9.5909 -9.5859 -9.5859 -9.5456 -9.5456 0.7127 0.7127 7.6786 7.6786 9.3240 9.3240 10.2407 10.2407 11.1018 11.1018 13.6738 13.6738 14.0476 14.0476 14.0960 14.0960 k = 0.5417-0.2165 0.4082 ( 2195 PWs) bands (ev): -32.1603 -32.1603 -13.1672 -13.1672 -12.5510 -12.5510 -12.5423 -12.5423 -11.7492 -11.7492 -11.7155 -11.7155 -9.5920 -9.5920 -9.5862 -9.5862 -9.5457 -9.5457 0.7056 0.7056 7.6772 7.6772 9.4033 9.4033 10.2929 10.2929 11.0386 11.0386 13.6107 13.6107 13.9926 13.9926 14.1067 14.1067 k = 0.5347-0.2285 0.4082 ( 2193 PWs) bands (ev): -32.1603 -32.1603 -13.1667 -13.1667 -12.5502 -12.5502 -12.5420 -12.5420 -11.7497 -11.7497 -11.7160 -11.7160 -9.5930 -9.5930 -9.5865 -9.5865 -9.5457 -9.5457 0.6995 0.6995 7.6757 7.6757 9.4758 9.4758 10.3441 10.3441 10.9773 10.9773 13.5556 13.5556 13.9363 13.9363 14.1170 14.1170 k = 0.5278-0.2406 0.4082 ( 2197 PWs) bands (ev): -32.1603 -32.1603 -13.1662 -13.1662 -12.5494 -12.5494 -12.5417 -12.5417 -11.7500 -11.7500 -11.7164 -11.7164 -9.5938 -9.5938 -9.5867 -9.5867 -9.5458 -9.5458 0.6944 0.6944 7.6743 7.6743 9.5394 9.5394 10.3938 10.3938 10.9185 10.9185 13.5092 13.5092 13.8850 13.8850 14.1247 14.1247 k = 0.5208-0.2526 0.4082 ( 2193 PWs) bands (ev): -32.1603 -32.1603 -13.1659 -13.1659 -12.5489 -12.5489 -12.5415 -12.5415 -11.7503 -11.7503 -11.7167 -11.7167 -9.5944 -9.5944 -9.5869 -9.5869 -9.5458 -9.5458 0.6904 0.6904 7.6731 7.6731 9.5918 9.5918 10.4412 10.4412 10.8634 10.8634 13.4723 13.4723 13.8420 13.8420 14.1298 14.1298 k = 0.5139-0.2646 0.4082 ( 2200 PWs) bands (ev): -32.1603 -32.1603 -13.1656 -13.1656 -12.5485 -12.5485 -12.5413 -12.5413 -11.7506 -11.7506 -11.7169 -11.7169 -9.5949 -9.5949 -9.5870 -9.5870 -9.5458 -9.5458 0.6875 0.6875 7.6722 7.6722 9.6311 9.6311 10.4840 10.4840 10.8145 10.8145 13.4453 13.4453 13.8098 13.8098 14.1329 14.1329 k = 0.5069-0.2766 0.4082 ( 2200 PWs) bands (ev): -32.1603 -32.1603 -13.1655 -13.1655 -12.5482 -12.5482 -12.5412 -12.5412 -11.7507 -11.7507 -11.7170 -11.7170 -9.5952 -9.5952 -9.5871 -9.5871 -9.5459 -9.5459 0.6858 0.6858 7.6716 7.6716 9.6554 9.6554 10.5170 10.5170 10.7776 10.7776 13.4289 13.4289 13.7898 13.7898 14.1346 14.1346 k = 0.5000-0.2887 0.4082 ( 2200 PWs) bands (ev): -32.1604 -32.1604 -13.1654 -13.1654 -12.5482 -12.5482 -12.5412 -12.5412 -11.7508 -11.7508 -11.7171 -11.7171 -9.5953 -9.5953 -9.5871 -9.5871 -9.5459 -9.5459 0.6852 0.6852 7.6714 7.6714 9.6636 9.6636 10.5303 10.5303 10.7630 10.7630 13.4234 13.4234 13.7830 13.7830 14.1351 14.1351 Writing output data file YBi.save init_run : 0.22s CPU 0.37s WALL ( 1 calls) electrons : 62.81s CPU 64.09s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 62.81s CPU 64.08s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.04s CPU 0.08s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 337 calls) cegterg : 56.29s CPU 57.21s WALL ( 347 calls) Called by sum_band: Called by *egterg: h_psi : 36.56s CPU 37.52s WALL ( 5839 calls) s_psi : 1.16s CPU 1.11s WALL ( 5839 calls) g_psi : 0.07s CPU 0.07s WALL ( 5155 calls) cdiaghg : 19.89s CPU 20.08s WALL ( 5492 calls) cegterg:over : 1.63s CPU 1.58s WALL ( 5155 calls) cegterg:upda : 1.16s CPU 1.08s WALL ( 5155 calls) cegterg:last : 0.71s CPU 0.71s WALL ( 1021 calls) cdiaghg:chol : 1.03s CPU 1.03s WALL ( 5492 calls) cdiaghg:inve : 0.42s CPU 0.46s WALL ( 5492 calls) cdiaghg:para : 1.20s CPU 1.23s WALL ( 10984 calls) Called by h_psi: h_psi:vloc : 34.10s CPU 34.88s WALL ( 5839 calls) h_psi:vnl : 2.42s CPU 2.61s WALL ( 5839 calls) add_vuspsi : 1.35s CPU 1.42s WALL ( 5839 calls) General routines calbec : 1.05s CPU 1.17s WALL ( 5839 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 31.48s CPU 32.29s WALL ( 441732 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.07s CPU 0.09s WALL ( 674 calls) Parallel routines fft_scatter : 11.13s CPU 11.54s WALL ( 441755 calls) PWSCF : 1m12.02s CPU 1m22.10s WALL This run was terminated on: 14:31: 4 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=