Program PWSCF v.5.1.1 starts on 17Jul2015 at 14:26:17 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 23 6 898 420 66 Max 39 24 7 902 432 71 Sum 1237 745 223 28811 13635 2229 bravais-lattice index = 14 lattice parameter (alat) = 8.3644 a.u. unit-cell volume = 413.8063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 39.0000 Ry charge density cutoff = 258.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.364449 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: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Y read from file: /home/autes/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 5.00 208.98040 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 i 7 3s_v 8 11 -12 2S6 9 10 3s_v 12 -11 -8 -E -1 -2C3 -3 -4 -i -7 -2S6 -9 -10 Cartesian axes number of k points= 337 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 2) = ( 0.0098039 -0.0056603 0.0080049), wk = 0.0029674 k( 3) = ( 0.0196078 -0.0113206 0.0160097), wk = 0.0029674 k( 4) = ( 0.0294118 -0.0169809 0.0240146), wk = 0.0029674 k( 5) = ( 0.0392157 -0.0226412 0.0320195), wk = 0.0029674 k( 6) = ( 0.0490196 -0.0283015 0.0400243), wk = 0.0029674 k( 7) = ( 0.0588235 -0.0339618 0.0480292), wk = 0.0029674 k( 8) = ( 0.0686275 -0.0396221 0.0560341), wk = 0.0029674 k( 9) = ( 0.0784314 -0.0452824 0.0640389), wk = 0.0029674 k( 10) = ( 0.0882353 -0.0509427 0.0720438), wk = 0.0029674 k( 11) = ( 0.0980392 -0.0566030 0.0800487), wk = 0.0029674 k( 12) = ( 0.1078431 -0.0622633 0.0880536), wk = 0.0029674 k( 13) = ( 0.1176471 -0.0679236 0.0960584), wk = 0.0029674 k( 14) = ( 0.1274510 -0.0735839 0.1040633), wk = 0.0029674 k( 15) = ( 0.1372549 -0.0792442 0.1120682), wk = 0.0029674 k( 16) = ( 0.1470588 -0.0849044 0.1200730), wk = 0.0029674 k( 17) = ( 0.1568627 -0.0905648 0.1280779), wk = 0.0029674 k( 18) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0029674 k( 19) = ( 0.1764706 -0.1018853 0.1440876), wk = 0.0029674 k( 20) = ( 0.1862745 -0.1075456 0.1520925), wk = 0.0029674 k( 21) = ( 0.1960784 -0.1132059 0.1600974), wk = 0.0029674 k( 22) = ( 0.2058823 -0.1188662 0.1681022), wk = 0.0029674 k( 23) = ( 0.2156863 -0.1245265 0.1761071), wk = 0.0029674 k( 24) = ( 0.2254902 -0.1301868 0.1841120), wk = 0.0029674 k( 25) = ( 0.2352941 -0.1358471 0.1921168), wk = 0.0029674 k( 26) = ( 0.2450980 -0.1415074 0.2001217), wk = 0.0029674 k( 27) = ( 0.2549020 -0.1471677 0.2081266), wk = 0.0029674 k( 28) = ( 0.2647059 -0.1528280 0.2161314), wk = 0.0029674 k( 29) = ( 0.2745098 -0.1584883 0.2241363), wk = 0.0029674 k( 30) = ( 0.2843137 -0.1641486 0.2321412), wk = 0.0029674 k( 31) = ( 0.2941177 -0.1698089 0.2401461), wk = 0.0029674 k( 32) = ( 0.3039216 -0.1754692 0.2481509), wk = 0.0029674 k( 33) = ( 0.3137255 -0.1811295 0.2561558), wk = 0.0029674 k( 34) = ( 0.3235294 -0.1867898 0.2641607), wk = 0.0029674 k( 35) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0029674 k( 36) = ( 0.3431373 -0.1981104 0.2801704), wk = 0.0029674 k( 37) = ( 0.3529412 -0.2037707 0.2881753), wk = 0.0029674 k( 38) = ( 0.3627451 -0.2094310 0.2961801), wk = 0.0029674 k( 39) = ( 0.3725490 -0.2150913 0.3041850), wk = 0.0029674 k( 40) = ( 0.3823529 -0.2207516 0.3121899), wk = 0.0029674 k( 41) = ( 0.3921569 -0.2264119 0.3201947), wk = 0.0029674 k( 42) = ( 0.4019608 -0.2320722 0.3281996), wk = 0.0029674 k( 43) = ( 0.4117647 -0.2377325 0.3362045), wk = 0.0029674 k( 44) = ( 0.4215686 -0.2433928 0.3442093), wk = 0.0029674 k( 45) = ( 0.4313726 -0.2490531 0.3522142), wk = 0.0029674 k( 46) = ( 0.4411765 -0.2547134 0.3602191), wk = 0.0029674 k( 47) = ( 0.4509804 -0.2603736 0.3682239), wk = 0.0029674 k( 48) = ( 0.4607843 -0.2660339 0.3762288), wk = 0.0029674 k( 49) = ( 0.4705882 -0.2716942 0.3842337), wk = 0.0029674 k( 50) = ( 0.4803922 -0.2773545 0.3922386), wk = 0.0029674 k( 51) = ( 0.4901961 -0.2830148 0.4002434), wk = 0.0029674 k( 52) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029674 k( 53) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029674 k( 54) = ( 0.5000000 -0.2775723 0.4160992), wk = 0.0029674 k( 55) = ( 0.5000000 -0.2664694 0.4239501), wk = 0.0029674 k( 56) = ( 0.5000000 -0.2553665 0.4318011), wk = 0.0029674 k( 57) = ( 0.5000000 -0.2442636 0.4396520), wk = 0.0029674 k( 58) = ( 0.5000000 -0.2331607 0.4475029), wk = 0.0029674 k( 59) = ( 0.5000000 -0.2220578 0.4553539), wk = 0.0029674 k( 60) = ( 0.5000000 -0.2109549 0.4632048), wk = 0.0029674 k( 61) = ( 0.5000000 -0.1998520 0.4710557), wk = 0.0029674 k( 62) = ( 0.5000000 -0.1887491 0.4789066), wk = 0.0029674 k( 63) = ( 0.5000000 -0.1776462 0.4867576), wk = 0.0029674 k( 64) = ( 0.5000000 -0.1665433 0.4946085), wk = 0.0029674 k( 65) = ( 0.5000000 -0.1554405 0.5024594), wk = 0.0029674 k( 66) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0029674 k( 67) = ( 0.5000000 -0.1332347 0.5181613), wk = 0.0029674 k( 68) = ( 0.5000000 -0.1221318 0.5260122), wk = 0.0029674 k( 69) = ( 0.5000000 -0.1110289 0.5338631), wk = 0.0029674 k( 70) = ( 0.5000000 -0.0999260 0.5417141), wk = 0.0029674 k( 71) = ( 0.5000000 -0.0888231 0.5495650), wk = 0.0029674 k( 72) = ( 0.5000000 -0.0777202 0.5574159), wk = 0.0029674 k( 73) = ( 0.5000000 -0.0666173 0.5652669), wk = 0.0029674 k( 74) = ( 0.5000000 -0.0555144 0.5731178), wk = 0.0029674 k( 75) = ( 0.5000000 -0.0444116 0.5809687), wk = 0.0029674 k( 76) = ( 0.5000000 -0.0333087 0.5888197), wk = 0.0029674 k( 77) = ( 0.5000000 -0.0222058 0.5966706), wk = 0.0029674 k( 78) = ( 0.5000000 -0.0111029 0.6045215), wk = 0.0029674 k( 79) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029674 k( 80) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029674 k( 81) = ( 0.4930556 0.0120281 0.6123724), wk = 0.0029674 k( 82) = ( 0.4861111 0.0240563 0.6123724), wk = 0.0029674 k( 83) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0029674 k( 84) = ( 0.4722222 0.0481125 0.6123724), wk = 0.0029674 k( 85) = ( 0.4652778 0.0601406 0.6123724), wk = 0.0029674 k( 86) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0029674 k( 87) = ( 0.4513889 0.0841969 0.6123724), wk = 0.0029674 k( 88) = ( 0.4444444 0.0962251 0.6123724), wk = 0.0029674 k( 89) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0029674 k( 90) = ( 0.4305556 0.1202813 0.6123724), wk = 0.0029674 k( 91) = ( 0.4236111 0.1323094 0.6123724), wk = 0.0029674 k( 92) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0029674 k( 93) = ( 0.4097222 0.1563657 0.6123724), wk = 0.0029674 k( 94) = ( 0.4027778 0.1683938 0.6123724), wk = 0.0029674 k( 95) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0029674 k( 96) = ( 0.3888889 0.1924501 0.6123724), wk = 0.0029674 k( 97) = ( 0.3819444 0.2044782 0.6123724), wk = 0.0029674 k( 98) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029674 k( 99) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029674 k( 100) = ( 0.3680556 0.2124970 0.6010322), wk = 0.0029674 k( 101) = ( 0.3611111 0.2084876 0.5896920), wk = 0.0029674 k( 102) = ( 0.3541667 0.2044782 0.5783517), wk = 0.0029674 k( 103) = ( 0.3472222 0.2004688 0.5670115), wk = 0.0029674 k( 104) = ( 0.3402778 0.1964595 0.5556713), wk = 0.0029674 k( 105) = ( 0.3333333 0.1924501 0.5443311), wk = 0.0029674 k( 106) = ( 0.3263889 0.1884407 0.5329908), wk = 0.0029674 k( 107) = ( 0.3194444 0.1844313 0.5216506), wk = 0.0029674 k( 108) = ( 0.3125000 0.1804220 0.5103104), wk = 0.0029674 k( 109) = ( 0.3055556 0.1764126 0.4989701), wk = 0.0029674 k( 110) = ( 0.2986111 0.1724032 0.4876299), wk = 0.0029674 k( 111) = ( 0.2916667 0.1683938 0.4762897), wk = 0.0029674 k( 112) = ( 0.2847222 0.1643845 0.4649494), wk = 0.0029674 k( 113) = ( 0.2777778 0.1603751 0.4536092), wk = 0.0029674 k( 114) = ( 0.2708333 0.1563657 0.4422690), wk = 0.0029674 k( 115) = ( 0.2638889 0.1523563 0.4309288), wk = 0.0029674 k( 116) = ( 0.2569444 0.1483469 0.4195885), wk = 0.0029674 k( 117) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0029674 k( 118) = ( 0.2430556 0.1403282 0.3969081), wk = 0.0029674 k( 119) = ( 0.2361111 0.1363188 0.3855678), wk = 0.0029674 k( 120) = ( 0.2291667 0.1323094 0.3742276), wk = 0.0029674 k( 121) = ( 0.2222222 0.1283001 0.3628874), wk = 0.0029674 k( 122) = ( 0.2152778 0.1242907 0.3515471), wk = 0.0029674 k( 123) = ( 0.2083333 0.1202813 0.3402069), wk = 0.0029674 k( 124) = ( 0.2013889 0.1162719 0.3288667), wk = 0.0029674 k( 125) = ( 0.1944444 0.1122625 0.3175265), wk = 0.0029674 k( 126) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0029674 k( 127) = ( 0.1805556 0.1042438 0.2948460), wk = 0.0029674 k( 128) = ( 0.1736111 0.1002344 0.2835058), wk = 0.0029674 k( 129) = ( 0.1666667 0.0962250 0.2721655), wk = 0.0029674 k( 130) = ( 0.1597222 0.0922157 0.2608253), wk = 0.0029674 k( 131) = ( 0.1527778 0.0882063 0.2494851), wk = 0.0029674 k( 132) = ( 0.1458333 0.0841969 0.2381448), wk = 0.0029674 k( 133) = ( 0.1388889 0.0801875 0.2268046), wk = 0.0029674 k( 134) = ( 0.1319444 0.0761782 0.2154644), wk = 0.0029674 k( 135) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0029674 k( 136) = ( 0.1180556 0.0681594 0.1927839), wk = 0.0029674 k( 137) = ( 0.1111111 0.0641500 0.1814437), wk = 0.0029674 k( 138) = ( 0.1041667 0.0601407 0.1701034), wk = 0.0029674 k( 139) = ( 0.0972222 0.0561313 0.1587632), wk = 0.0029674 k( 140) = ( 0.0902778 0.0521219 0.1474230), wk = 0.0029674 k( 141) = ( 0.0833333 0.0481125 0.1360828), wk = 0.0029674 k( 142) = ( 0.0763889 0.0441031 0.1247425), wk = 0.0029674 k( 143) = ( 0.0694444 0.0400938 0.1134023), wk = 0.0029674 k( 144) = ( 0.0625000 0.0360844 0.1020621), wk = 0.0029674 k( 145) = ( 0.0555556 0.0320750 0.0907218), wk = 0.0029674 k( 146) = ( 0.0486111 0.0280656 0.0793816), wk = 0.0029674 k( 147) = ( 0.0416667 0.0240563 0.0680414), wk = 0.0029674 k( 148) = ( 0.0347222 0.0200469 0.0567011), wk = 0.0029674 k( 149) = ( 0.0277778 0.0160375 0.0453609), wk = 0.0029674 k( 150) = ( 0.0208333 0.0120281 0.0340207), wk = 0.0029674 k( 151) = ( 0.0138889 0.0080188 0.0226805), wk = 0.0029674 k( 152) = ( 0.0069444 0.0040094 0.0113402), wk = 0.0029674 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 155) = ( 0.0113636 0.0065608 0.0046392), wk = 0.0029674 k( 156) = ( 0.0227273 0.0131216 0.0092784), wk = 0.0029674 k( 157) = ( 0.0340909 0.0196824 0.0139176), wk = 0.0029674 k( 158) = ( 0.0454546 0.0262432 0.0185567), wk = 0.0029674 k( 159) = ( 0.0568182 0.0328040 0.0231959), wk = 0.0029674 k( 160) = ( 0.0681818 0.0393648 0.0278351), wk = 0.0029674 k( 161) = ( 0.0795455 0.0459256 0.0324743), wk = 0.0029674 k( 162) = ( 0.0909091 0.0524864 0.0371135), wk = 0.0029674 k( 163) = ( 0.1022727 0.0590472 0.0417527), wk = 0.0029674 k( 164) = ( 0.1136364 0.0656080 0.0463918), wk = 0.0029674 k( 165) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0029674 k( 166) = ( 0.1363636 0.0787296 0.0556702), wk = 0.0029674 k( 167) = ( 0.1477273 0.0852904 0.0603094), wk = 0.0029674 k( 168) = ( 0.1590909 0.0918512 0.0649486), wk = 0.0029674 k( 169) = ( 0.1704546 0.0984120 0.0695878), wk = 0.0029674 k( 170) = ( 0.1818182 0.1049728 0.0742270), wk = 0.0029674 k( 171) = ( 0.1931818 0.1115336 0.0788661), wk = 0.0029674 k( 172) = ( 0.2045454 0.1180944 0.0835053), wk = 0.0029674 k( 173) = ( 0.2159091 0.1246552 0.0881445), wk = 0.0029674 k( 174) = ( 0.2272727 0.1312160 0.0927837), wk = 0.0029674 k( 175) = ( 0.2386364 0.1377768 0.0974229), wk = 0.0029674 k( 176) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0029674 k( 177) = ( 0.2613636 0.1508984 0.1067013), wk = 0.0029674 k( 178) = ( 0.2727273 0.1574592 0.1113404), wk = 0.0029674 k( 179) = ( 0.2840909 0.1640200 0.1159796), wk = 0.0029674 k( 180) = ( 0.2954545 0.1705808 0.1206188), wk = 0.0029674 k( 181) = ( 0.3068182 0.1771416 0.1252580), wk = 0.0029674 k( 182) = ( 0.3181818 0.1837024 0.1298972), wk = 0.0029674 k( 183) = ( 0.3295455 0.1902632 0.1345364), wk = 0.0029674 k( 184) = ( 0.3409091 0.1968240 0.1391756), wk = 0.0029674 k( 185) = ( 0.3522727 0.2033848 0.1438147), wk = 0.0029674 k( 186) = ( 0.3636364 0.2099456 0.1484539), wk = 0.0029674 k( 187) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0029674 k( 188) = ( 0.3863636 0.2230672 0.1577323), wk = 0.0029674 k( 189) = ( 0.3977273 0.2296279 0.1623715), wk = 0.0029674 k( 190) = ( 0.4090909 0.2361887 0.1670107), wk = 0.0029674 k( 191) = ( 0.4204545 0.2427495 0.1716499), wk = 0.0029674 k( 192) = ( 0.4318182 0.2493103 0.1762890), wk = 0.0029674 k( 193) = ( 0.4431818 0.2558711 0.1809282), wk = 0.0029674 k( 194) = ( 0.4545455 0.2624319 0.1855674), wk = 0.0029674 k( 195) = ( 0.4659091 0.2689927 0.1902066), wk = 0.0029674 k( 196) = ( 0.4772727 0.2755535 0.1948458), wk = 0.0029674 k( 197) = ( 0.4886364 0.2821143 0.1994850), wk = 0.0029674 k( 198) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029674 k( 199) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029674 k( 200) = ( 0.5040323 0.2770350 0.2107088), wk = 0.0029674 k( 201) = ( 0.5080645 0.2653949 0.2172934), wk = 0.0029674 k( 202) = ( 0.5120968 0.2537548 0.2238781), wk = 0.0029674 k( 203) = ( 0.5161290 0.2421146 0.2304627), wk = 0.0029674 k( 204) = ( 0.5201613 0.2304745 0.2370474), wk = 0.0029674 k( 205) = ( 0.5241936 0.2188344 0.2436320), wk = 0.0029674 k( 206) = ( 0.5282258 0.2071943 0.2502167), wk = 0.0029674 k( 207) = ( 0.5322581 0.1955541 0.2568013), wk = 0.0029674 k( 208) = ( 0.5362903 0.1839140 0.2633860), wk = 0.0029674 k( 209) = ( 0.5403226 0.1722739 0.2699706), wk = 0.0029674 k( 210) = ( 0.5443548 0.1606337 0.2765553), wk = 0.0029674 k( 211) = ( 0.5483871 0.1489936 0.2831399), wk = 0.0029674 k( 212) = ( 0.5524193 0.1373535 0.2897246), wk = 0.0029674 k( 213) = ( 0.5564516 0.1257134 0.2963092), wk = 0.0029674 k( 214) = ( 0.5604839 0.1140732 0.3028939), wk = 0.0029674 k( 215) = ( 0.5645161 0.1024331 0.3094785), wk = 0.0029674 k( 216) = ( 0.5685484 0.0907930 0.3160632), wk = 0.0029674 k( 217) = ( 0.5725807 0.0791529 0.3226478), wk = 0.0029674 k( 218) = ( 0.5766129 0.0675127 0.3292325), wk = 0.0029674 k( 219) = ( 0.5806452 0.0558726 0.3358171), wk = 0.0029674 k( 220) = ( 0.5846774 0.0442325 0.3424018), wk = 0.0029674 k( 221) = ( 0.5887097 0.0325924 0.3489864), wk = 0.0029674 k( 222) = ( 0.5927419 0.0209522 0.3555711), wk = 0.0029674 k( 223) = ( 0.5967742 0.0093121 0.3621557), wk = 0.0029674 k( 224) = ( 0.6008064 -0.0023280 0.3687404), wk = 0.0029674 k( 225) = ( 0.6048387 -0.0139682 0.3753250), wk = 0.0029674 k( 226) = ( 0.6088710 -0.0256083 0.3819097), wk = 0.0029674 k( 227) = ( 0.6129032 -0.0372484 0.3884943), wk = 0.0029674 k( 228) = ( 0.6169355 -0.0488885 0.3950790), wk = 0.0029674 k( 229) = ( 0.6209677 -0.0605287 0.4016636), wk = 0.0029674 k( 230) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029674 k( 231) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029674 k( 232) = ( 0.6180556 -0.0681594 0.4195885), wk = 0.0029674 k( 233) = ( 0.6111111 -0.0641500 0.4309288), wk = 0.0029674 k( 234) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0029674 k( 235) = ( 0.5972222 -0.0561313 0.4536092), wk = 0.0029674 k( 236) = ( 0.5902778 -0.0521219 0.4649494), wk = 0.0029674 k( 237) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0029674 k( 238) = ( 0.5763889 -0.0441031 0.4876299), wk = 0.0029674 k( 239) = ( 0.5694444 -0.0400938 0.4989701), wk = 0.0029674 k( 240) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0029674 k( 241) = ( 0.5555556 -0.0320750 0.5216506), wk = 0.0029674 k( 242) = ( 0.5486111 -0.0280656 0.5329908), wk = 0.0029674 k( 243) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0029674 k( 244) = ( 0.5347222 -0.0200469 0.5556713), wk = 0.0029674 k( 245) = ( 0.5277778 -0.0160375 0.5670115), wk = 0.0029674 k( 246) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0029674 k( 247) = ( 0.5138889 -0.0080188 0.5896920), wk = 0.0029674 k( 248) = ( 0.5069444 -0.0040094 0.6010322), wk = 0.0029674 k( 249) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029674 k( 250) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029674 k( 251) = ( 0.5000000 0.0080187 0.6010322), wk = 0.0029674 k( 252) = ( 0.5000000 0.0160375 0.5896920), wk = 0.0029674 k( 253) = ( 0.5000000 0.0240563 0.5783518), wk = 0.0029674 k( 254) = ( 0.5000000 0.0320750 0.5670115), wk = 0.0029674 k( 255) = ( 0.5000000 0.0400938 0.5556713), wk = 0.0029674 k( 256) = ( 0.5000000 0.0481125 0.5443310), wk = 0.0029674 k( 257) = ( 0.5000000 0.0561313 0.5329908), wk = 0.0029674 k( 258) = ( 0.5000000 0.0641500 0.5216506), wk = 0.0029674 k( 259) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0029674 k( 260) = ( 0.5000000 0.0801875 0.4989701), wk = 0.0029674 k( 261) = ( 0.5000000 0.0882063 0.4876299), wk = 0.0029674 k( 262) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0029674 k( 263) = ( 0.5000000 0.1042438 0.4649494), wk = 0.0029674 k( 264) = ( 0.5000000 0.1122625 0.4536092), wk = 0.0029674 k( 265) = ( 0.5000000 0.1202813 0.4422690), wk = 0.0029674 k( 266) = ( 0.5000000 0.1283001 0.4309288), wk = 0.0029674 k( 267) = ( 0.5000000 0.1363188 0.4195885), wk = 0.0029674 k( 268) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0029674 k( 269) = ( 0.5000000 0.1523563 0.3969081), wk = 0.0029674 k( 270) = ( 0.5000000 0.1603751 0.3855678), wk = 0.0029674 k( 271) = ( 0.5000000 0.1683938 0.3742276), wk = 0.0029674 k( 272) = ( 0.5000000 0.1764126 0.3628874), wk = 0.0029674 k( 273) = ( 0.5000000 0.1844313 0.3515471), wk = 0.0029674 k( 274) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0029674 k( 275) = ( 0.5000000 0.2004688 0.3288667), wk = 0.0029674 k( 276) = ( 0.5000000 0.2084876 0.3175264), wk = 0.0029674 k( 277) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0029674 k( 278) = ( 0.5000000 0.2245251 0.2948460), wk = 0.0029674 k( 279) = ( 0.5000000 0.2325439 0.2835058), wk = 0.0029674 k( 280) = ( 0.5000000 0.2405626 0.2721655), wk = 0.0029674 k( 281) = ( 0.5000000 0.2485814 0.2608253), wk = 0.0029674 k( 282) = ( 0.5000000 0.2566001 0.2494851), wk = 0.0029674 k( 283) = ( 0.5000000 0.2646189 0.2381448), wk = 0.0029674 k( 284) = ( 0.5000000 0.2726376 0.2268046), wk = 0.0029674 k( 285) = ( 0.5000000 0.2806564 0.2154644), wk = 0.0029674 k( 286) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029674 k( 287) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029674 k( 288) = ( 0.4959677 0.2863471 0.2172935), wk = 0.0029674 k( 289) = ( 0.4919355 0.2840191 0.2304627), wk = 0.0029674 k( 290) = ( 0.4879032 0.2816911 0.2436320), wk = 0.0029674 k( 291) = ( 0.4838710 0.2793630 0.2568013), wk = 0.0029674 k( 292) = ( 0.4798387 0.2770350 0.2699706), wk = 0.0029674 k( 293) = ( 0.4758064 0.2747070 0.2831399), wk = 0.0029674 k( 294) = ( 0.4717742 0.2723790 0.2963092), wk = 0.0029674 k( 295) = ( 0.4677419 0.2700509 0.3094785), wk = 0.0029674 k( 296) = ( 0.4637097 0.2677229 0.3226478), wk = 0.0029674 k( 297) = ( 0.4596774 0.2653949 0.3358171), wk = 0.0029674 k( 298) = ( 0.4556452 0.2630669 0.3489864), wk = 0.0029674 k( 299) = ( 0.4516129 0.2607388 0.3621557), wk = 0.0029674 k( 300) = ( 0.4475807 0.2584108 0.3753250), wk = 0.0029674 k( 301) = ( 0.4435484 0.2560828 0.3884943), wk = 0.0029674 k( 302) = ( 0.4395161 0.2537548 0.4016636), wk = 0.0029674 k( 303) = ( 0.4354839 0.2514267 0.4148329), wk = 0.0029674 k( 304) = ( 0.4314516 0.2490987 0.4280022), wk = 0.0029674 k( 305) = ( 0.4274193 0.2467707 0.4411715), wk = 0.0029674 k( 306) = ( 0.4233871 0.2444427 0.4543408), wk = 0.0029674 k( 307) = ( 0.4193548 0.2421146 0.4675101), wk = 0.0029674 k( 308) = ( 0.4153226 0.2397866 0.4806794), wk = 0.0029674 k( 309) = ( 0.4112903 0.2374586 0.4938487), wk = 0.0029674 k( 310) = ( 0.4072581 0.2351306 0.5070180), wk = 0.0029674 k( 311) = ( 0.4032258 0.2328025 0.5201873), wk = 0.0029674 k( 312) = ( 0.3991936 0.2304745 0.5333566), wk = 0.0029674 k( 313) = ( 0.3951613 0.2281465 0.5465259), wk = 0.0029674 k( 314) = ( 0.3911290 0.2258185 0.5596952), wk = 0.0029674 k( 315) = ( 0.3870968 0.2234904 0.5728645), wk = 0.0029674 k( 316) = ( 0.3830645 0.2211624 0.5860338), wk = 0.0029674 k( 317) = ( 0.3790323 0.2188344 0.5992031), wk = 0.0029674 k( 318) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029674 k( 319) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029674 k( 320) = ( 0.6180556 -0.0841969 0.4082483), wk = 0.0029674 k( 321) = ( 0.6111111 -0.0962250 0.4082483), wk = 0.0029674 k( 322) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0029674 k( 323) = ( 0.5972222 -0.1202813 0.4082483), wk = 0.0029674 k( 324) = ( 0.5902778 -0.1323094 0.4082483), wk = 0.0029674 k( 325) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0029674 k( 326) = ( 0.5763889 -0.1563657 0.4082483), wk = 0.0029674 k( 327) = ( 0.5694444 -0.1683938 0.4082483), wk = 0.0029674 k( 328) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0029674 k( 329) = ( 0.5555556 -0.1924501 0.4082483), wk = 0.0029674 k( 330) = ( 0.5486111 -0.2044782 0.4082483), wk = 0.0029674 k( 331) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0029674 k( 332) = ( 0.5347222 -0.2285345 0.4082483), wk = 0.0029674 k( 333) = ( 0.5277778 -0.2405626 0.4082483), wk = 0.0029674 k( 334) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0029674 k( 335) = ( 0.5138889 -0.2646189 0.4082483), wk = 0.0029674 k( 336) = ( 0.5069444 -0.2766470 0.4082483), wk = 0.0029674 k( 337) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029674 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 2) = ( 0.0098039 -0.0000000 0.0098039), wk = 0.0029674 k( 3) = ( 0.0196078 -0.0000000 0.0196078), wk = 0.0029674 k( 4) = ( 0.0294118 0.0000000 0.0294118), wk = 0.0029674 k( 5) = ( 0.0392157 -0.0000000 0.0392157), wk = 0.0029674 k( 6) = ( 0.0490196 0.0000000 0.0490196), wk = 0.0029674 k( 7) = ( 0.0588235 -0.0000000 0.0588235), wk = 0.0029674 k( 8) = ( 0.0686275 0.0000000 0.0686275), wk = 0.0029674 k( 9) = ( 0.0784314 -0.0000000 0.0784314), wk = 0.0029674 k( 10) = ( 0.0882353 0.0000000 0.0882353), wk = 0.0029674 k( 11) = ( 0.0980392 0.0000000 0.0980392), wk = 0.0029674 k( 12) = ( 0.1078431 0.0000000 0.1078431), wk = 0.0029674 k( 13) = ( 0.1176471 -0.0000000 0.1176471), wk = 0.0029674 k( 14) = ( 0.1274510 0.0000000 0.1274510), wk = 0.0029674 k( 15) = ( 0.1372549 0.0000000 0.1372549), wk = 0.0029674 k( 16) = ( 0.1470588 0.0000000 0.1470588), wk = 0.0029674 k( 17) = ( 0.1568627 -0.0000000 0.1568627), wk = 0.0029674 k( 18) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0029674 k( 19) = ( 0.1764706 0.0000000 0.1764706), wk = 0.0029674 k( 20) = ( 0.1862745 -0.0000000 0.1862745), wk = 0.0029674 k( 21) = ( 0.1960784 0.0000000 0.1960784), wk = 0.0029674 k( 22) = ( 0.2058823 0.0000000 0.2058823), wk = 0.0029674 k( 23) = ( 0.2156863 0.0000000 0.2156863), wk = 0.0029674 k( 24) = ( 0.2254902 0.0000000 0.2254902), wk = 0.0029674 k( 25) = ( 0.2352941 -0.0000000 0.2352941), wk = 0.0029674 k( 26) = ( 0.2450980 -0.0000000 0.2450980), wk = 0.0029674 k( 27) = ( 0.2549020 0.0000000 0.2549020), wk = 0.0029674 k( 28) = ( 0.2647059 0.0000000 0.2647059), wk = 0.0029674 k( 29) = ( 0.2745098 0.0000000 0.2745098), wk = 0.0029674 k( 30) = ( 0.2843137 0.0000000 0.2843137), wk = 0.0029674 k( 31) = ( 0.2941177 0.0000000 0.2941177), wk = 0.0029674 k( 32) = ( 0.3039216 0.0000000 0.3039216), wk = 0.0029674 k( 33) = ( 0.3137255 0.0000000 0.3137255), wk = 0.0029674 k( 34) = ( 0.3235294 -0.0000000 0.3235294), wk = 0.0029674 k( 35) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0029674 k( 36) = ( 0.3431373 -0.0000000 0.3431373), wk = 0.0029674 k( 37) = ( 0.3529412 0.0000000 0.3529412), wk = 0.0029674 k( 38) = ( 0.3627451 -0.0000000 0.3627451), wk = 0.0029674 k( 39) = ( 0.3725490 -0.0000000 0.3725490), wk = 0.0029674 k( 40) = ( 0.3823529 0.0000000 0.3823529), wk = 0.0029674 k( 41) = ( 0.3921569 0.0000000 0.3921569), wk = 0.0029674 k( 42) = ( 0.4019608 0.0000000 0.4019608), wk = 0.0029674 k( 43) = ( 0.4117647 0.0000000 0.4117647), wk = 0.0029674 k( 44) = ( 0.4215686 0.0000000 0.4215686), wk = 0.0029674 k( 45) = ( 0.4313726 0.0000000 0.4313725), wk = 0.0029674 k( 46) = ( 0.4411765 0.0000000 0.4411765), wk = 0.0029674 k( 47) = ( 0.4509804 0.0000000 0.4509804), wk = 0.0029674 k( 48) = ( 0.4607843 0.0000000 0.4607843), wk = 0.0029674 k( 49) = ( 0.4705882 -0.0000000 0.4705882), wk = 0.0029674 k( 50) = ( 0.4803922 -0.0000000 0.4803922), wk = 0.0029674 k( 51) = ( 0.4901961 -0.0000000 0.4901961), wk = 0.0029674 k( 52) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029674 k( 53) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029674 k( 54) = ( 0.5000000 0.0096154 0.5096154), wk = 0.0029674 k( 55) = ( 0.5000000 0.0192308 0.5192308), wk = 0.0029674 k( 56) = ( 0.5000000 0.0288461 0.5288462), wk = 0.0029674 k( 57) = ( 0.5000000 0.0384615 0.5384615), wk = 0.0029674 k( 58) = ( 0.5000000 0.0480769 0.5480769), wk = 0.0029674 k( 59) = ( 0.5000000 0.0576923 0.5576923), wk = 0.0029674 k( 60) = ( 0.5000000 0.0673077 0.5673077), wk = 0.0029674 k( 61) = ( 0.5000000 0.0769231 0.5769231), wk = 0.0029674 k( 62) = ( 0.5000000 0.0865385 0.5865385), wk = 0.0029674 k( 63) = ( 0.5000000 0.0961538 0.5961538), wk = 0.0029674 k( 64) = ( 0.5000000 0.1057692 0.6057692), wk = 0.0029674 k( 65) = ( 0.5000000 0.1153846 0.6153846), wk = 0.0029674 k( 66) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0029674 k( 67) = ( 0.5000000 0.1346154 0.6346154), wk = 0.0029674 k( 68) = ( 0.5000000 0.1442308 0.6442308), wk = 0.0029674 k( 69) = ( 0.5000000 0.1538461 0.6538462), wk = 0.0029674 k( 70) = ( 0.5000000 0.1634615 0.6634615), wk = 0.0029674 k( 71) = ( 0.5000000 0.1730769 0.6730769), wk = 0.0029674 k( 72) = ( 0.5000000 0.1826923 0.6826923), wk = 0.0029674 k( 73) = ( 0.5000000 0.1923077 0.6923077), wk = 0.0029674 k( 74) = ( 0.5000000 0.2019231 0.7019231), wk = 0.0029674 k( 75) = ( 0.5000000 0.2115385 0.7115385), wk = 0.0029674 k( 76) = ( 0.5000000 0.2211539 0.7211538), wk = 0.0029674 k( 77) = ( 0.5000000 0.2307692 0.7307692), wk = 0.0029674 k( 78) = ( 0.5000000 0.2403846 0.7403846), wk = 0.0029674 k( 79) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029674 k( 80) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029674 k( 81) = ( 0.4930556 0.2569444 0.7500000), wk = 0.0029674 k( 82) = ( 0.4861111 0.2638889 0.7500000), wk = 0.0029674 k( 83) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0029674 k( 84) = ( 0.4722222 0.2777778 0.7500000), wk = 0.0029674 k( 85) = ( 0.4652778 0.2847222 0.7500000), wk = 0.0029674 k( 86) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0029674 k( 87) = ( 0.4513889 0.2986111 0.7500000), wk = 0.0029674 k( 88) = ( 0.4444444 0.3055556 0.7500000), wk = 0.0029674 k( 89) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0029674 k( 90) = ( 0.4305556 0.3194444 0.7500000), wk = 0.0029674 k( 91) = ( 0.4236111 0.3263889 0.7500000), wk = 0.0029674 k( 92) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0029674 k( 93) = ( 0.4097222 0.3402778 0.7500000), wk = 0.0029674 k( 94) = ( 0.4027778 0.3472222 0.7500000), wk = 0.0029674 k( 95) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0029674 k( 96) = ( 0.3888889 0.3611111 0.7500000), wk = 0.0029674 k( 97) = ( 0.3819444 0.3680556 0.7500000), wk = 0.0029674 k( 98) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029674 k( 99) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029674 k( 100) = ( 0.3680556 0.3680556 0.7361111), wk = 0.0029674 k( 101) = ( 0.3611111 0.3611111 0.7222222), wk = 0.0029674 k( 102) = ( 0.3541667 0.3541667 0.7083333), wk = 0.0029674 k( 103) = ( 0.3472222 0.3472222 0.6944444), wk = 0.0029674 k( 104) = ( 0.3402778 0.3402778 0.6805556), wk = 0.0029674 k( 105) = ( 0.3333333 0.3333333 0.6666667), wk = 0.0029674 k( 106) = ( 0.3263889 0.3263889 0.6527778), wk = 0.0029674 k( 107) = ( 0.3194444 0.3194444 0.6388889), wk = 0.0029674 k( 108) = ( 0.3125000 0.3125000 0.6250000), wk = 0.0029674 k( 109) = ( 0.3055556 0.3055556 0.6111111), wk = 0.0029674 k( 110) = ( 0.2986111 0.2986111 0.5972222), wk = 0.0029674 k( 111) = ( 0.2916667 0.2916667 0.5833333), wk = 0.0029674 k( 112) = ( 0.2847222 0.2847222 0.5694444), wk = 0.0029674 k( 113) = ( 0.2777778 0.2777778 0.5555556), wk = 0.0029674 k( 114) = ( 0.2708333 0.2708333 0.5416667), wk = 0.0029674 k( 115) = ( 0.2638889 0.2638889 0.5277778), wk = 0.0029674 k( 116) = ( 0.2569444 0.2569444 0.5138889), wk = 0.0029674 k( 117) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0029674 k( 118) = ( 0.2430556 0.2430556 0.4861111), wk = 0.0029674 k( 119) = ( 0.2361111 0.2361111 0.4722222), wk = 0.0029674 k( 120) = ( 0.2291667 0.2291667 0.4583333), wk = 0.0029674 k( 121) = ( 0.2222222 0.2222222 0.4444444), wk = 0.0029674 k( 122) = ( 0.2152778 0.2152778 0.4305556), wk = 0.0029674 k( 123) = ( 0.2083333 0.2083333 0.4166667), wk = 0.0029674 k( 124) = ( 0.2013889 0.2013889 0.4027778), wk = 0.0029674 k( 125) = ( 0.1944444 0.1944444 0.3888889), wk = 0.0029674 k( 126) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0029674 k( 127) = ( 0.1805556 0.1805556 0.3611111), wk = 0.0029674 k( 128) = ( 0.1736111 0.1736111 0.3472222), wk = 0.0029674 k( 129) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0029674 k( 130) = ( 0.1597222 0.1597222 0.3194444), wk = 0.0029674 k( 131) = ( 0.1527778 0.1527778 0.3055556), wk = 0.0029674 k( 132) = ( 0.1458333 0.1458333 0.2916667), wk = 0.0029674 k( 133) = ( 0.1388889 0.1388889 0.2777778), wk = 0.0029674 k( 134) = ( 0.1319444 0.1319444 0.2638889), wk = 0.0029674 k( 135) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0029674 k( 136) = ( 0.1180556 0.1180556 0.2361111), wk = 0.0029674 k( 137) = ( 0.1111111 0.1111111 0.2222222), wk = 0.0029674 k( 138) = ( 0.1041667 0.1041667 0.2083333), wk = 0.0029674 k( 139) = ( 0.0972222 0.0972222 0.1944444), wk = 0.0029674 k( 140) = ( 0.0902778 0.0902778 0.1805556), wk = 0.0029674 k( 141) = ( 0.0833333 0.0833333 0.1666667), wk = 0.0029674 k( 142) = ( 0.0763889 0.0763889 0.1527778), wk = 0.0029674 k( 143) = ( 0.0694444 0.0694444 0.1388889), wk = 0.0029674 k( 144) = ( 0.0625000 0.0625000 0.1250000), wk = 0.0029674 k( 145) = ( 0.0555556 0.0555556 0.1111111), wk = 0.0029674 k( 146) = ( 0.0486111 0.0486111 0.0972222), wk = 0.0029674 k( 147) = ( 0.0416667 0.0416667 0.0833333), wk = 0.0029674 k( 148) = ( 0.0347222 0.0347222 0.0694444), wk = 0.0029674 k( 149) = ( 0.0277778 0.0277778 0.0555556), wk = 0.0029674 k( 150) = ( 0.0208333 0.0208333 0.0416667), wk = 0.0029674 k( 151) = ( 0.0138889 0.0138889 0.0277778), wk = 0.0029674 k( 152) = ( 0.0069444 0.0069444 0.0138889), wk = 0.0029674 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 155) = ( 0.0113636 0.0113636 0.0113636), wk = 0.0029674 k( 156) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0029674 k( 157) = ( 0.0340909 0.0340909 0.0340909), wk = 0.0029674 k( 158) = ( 0.0454546 0.0454546 0.0454546), wk = 0.0029674 k( 159) = ( 0.0568182 0.0568182 0.0568182), wk = 0.0029674 k( 160) = ( 0.0681818 0.0681818 0.0681818), wk = 0.0029674 k( 161) = ( 0.0795455 0.0795455 0.0795455), wk = 0.0029674 k( 162) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0029674 k( 163) = ( 0.1022727 0.1022727 0.1022727), wk = 0.0029674 k( 164) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0029674 k( 165) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0029674 k( 166) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0029674 k( 167) = ( 0.1477273 0.1477273 0.1477273), wk = 0.0029674 k( 168) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0029674 k( 169) = ( 0.1704546 0.1704546 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 0.2045455 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 0.4545455), wk = 0.0029674 k( 195) = ( 0.4659091 0.4659091 0.4659091), wk = 0.0029674 k( 196) = ( 0.4772727 0.4772727 0.4772727), wk = 0.0029674 k( 197) = ( 0.4886364 0.4886364 0.4886364), wk = 0.0029674 k( 198) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 199) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 200) = ( 0.5040323 0.4919355 0.5040323), wk = 0.0029674 k( 201) = ( 0.5080645 0.4838710 0.5080645), wk = 0.0029674 k( 202) = ( 0.5120968 0.4758065 0.5120968), wk = 0.0029674 k( 203) = ( 0.5161290 0.4677419 0.5161290), wk = 0.0029674 k( 204) = ( 0.5201613 0.4596774 0.5201613), wk = 0.0029674 k( 205) = ( 0.5241936 0.4516129 0.5241936), wk = 0.0029674 k( 206) = ( 0.5282258 0.4435484 0.5282258), wk = 0.0029674 k( 207) = ( 0.5322581 0.4354839 0.5322581), wk = 0.0029674 k( 208) = ( 0.5362903 0.4274193 0.5362903), wk = 0.0029674 k( 209) = ( 0.5403226 0.4193548 0.5403226), wk = 0.0029674 k( 210) = ( 0.5443548 0.4112903 0.5443548), wk = 0.0029674 k( 211) = ( 0.5483871 0.4032258 0.5483871), wk = 0.0029674 k( 212) = ( 0.5524193 0.3951613 0.5524193), wk = 0.0029674 k( 213) = ( 0.5564516 0.3870968 0.5564516), wk = 0.0029674 k( 214) = ( 0.5604839 0.3790323 0.5604839), wk = 0.0029674 k( 215) = ( 0.5645161 0.3709677 0.5645161), wk = 0.0029674 k( 216) = ( 0.5685484 0.3629032 0.5685484), wk = 0.0029674 k( 217) = ( 0.5725807 0.3548387 0.5725806), wk = 0.0029674 k( 218) = ( 0.5766129 0.3467742 0.5766129), wk = 0.0029674 k( 219) = ( 0.5806452 0.3387097 0.5806452), wk = 0.0029674 k( 220) = ( 0.5846774 0.3306452 0.5846774), wk = 0.0029674 k( 221) = ( 0.5887097 0.3225807 0.5887097), wk = 0.0029674 k( 222) = ( 0.5927419 0.3145161 0.5927419), wk = 0.0029674 k( 223) = ( 0.5967742 0.3064516 0.5967742), wk = 0.0029674 k( 224) = ( 0.6008064 0.2983871 0.6008064), wk = 0.0029674 k( 225) = ( 0.6048387 0.2903226 0.6048387), wk = 0.0029674 k( 226) = ( 0.6088710 0.2822581 0.6088710), wk = 0.0029674 k( 227) = ( 0.6129032 0.2741936 0.6129032), wk = 0.0029674 k( 228) = ( 0.6169355 0.2661290 0.6169355), wk = 0.0029674 k( 229) = ( 0.6209677 0.2580645 0.6209677), wk = 0.0029674 k( 230) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029674 k( 231) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029674 k( 232) = ( 0.6180556 0.2500000 0.6319444), wk = 0.0029674 k( 233) = ( 0.6111111 0.2500000 0.6388889), wk = 0.0029674 k( 234) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0029674 k( 235) = ( 0.5972222 0.2500000 0.6527778), wk = 0.0029674 k( 236) = ( 0.5902778 0.2500000 0.6597222), wk = 0.0029674 k( 237) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0029674 k( 238) = ( 0.5763889 0.2500000 0.6736111), wk = 0.0029674 k( 239) = ( 0.5694444 0.2500000 0.6805556), wk = 0.0029674 k( 240) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0029674 k( 241) = ( 0.5555556 0.2500000 0.6944444), wk = 0.0029674 k( 242) = ( 0.5486111 0.2500000 0.7013889), wk = 0.0029674 k( 243) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0029674 k( 244) = ( 0.5347222 0.2500000 0.7152778), wk = 0.0029674 k( 245) = ( 0.5277778 0.2500000 0.7222222), wk = 0.0029674 k( 246) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0029674 k( 247) = ( 0.5138889 0.2500000 0.7361111), wk = 0.0029674 k( 248) = ( 0.5069444 0.2500000 0.7430556), wk = 0.0029674 k( 249) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029674 k( 250) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029674 k( 251) = ( 0.5000000 0.2569444 0.7430556), wk = 0.0029674 k( 252) = ( 0.5000000 0.2638889 0.7361111), wk = 0.0029674 k( 253) = ( 0.5000000 0.2708333 0.7291667), wk = 0.0029674 k( 254) = ( 0.5000000 0.2777778 0.7222222), wk = 0.0029674 k( 255) = ( 0.5000000 0.2847222 0.7152778), wk = 0.0029674 k( 256) = ( 0.5000000 0.2916667 0.7083333), wk = 0.0029674 k( 257) = ( 0.5000000 0.2986111 0.7013889), wk = 0.0029674 k( 258) = ( 0.5000000 0.3055556 0.6944444), wk = 0.0029674 k( 259) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0029674 k( 260) = ( 0.5000000 0.3194444 0.6805556), wk = 0.0029674 k( 261) = ( 0.5000000 0.3263889 0.6736111), wk = 0.0029674 k( 262) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0029674 k( 263) = ( 0.5000000 0.3402778 0.6597222), wk = 0.0029674 k( 264) = ( 0.5000000 0.3472222 0.6527778), wk = 0.0029674 k( 265) = ( 0.5000000 0.3541667 0.6458333), wk = 0.0029674 k( 266) = ( 0.5000000 0.3611111 0.6388889), wk = 0.0029674 k( 267) = ( 0.5000000 0.3680556 0.6319444), wk = 0.0029674 k( 268) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0029674 k( 269) = ( 0.5000000 0.3819444 0.6180556), wk = 0.0029674 k( 270) = ( 0.5000000 0.3888889 0.6111111), wk = 0.0029674 k( 271) = ( 0.5000000 0.3958333 0.6041667), wk = 0.0029674 k( 272) = ( 0.5000000 0.4027778 0.5972222), wk = 0.0029674 k( 273) = ( 0.5000000 0.4097222 0.5902778), wk = 0.0029674 k( 274) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0029674 k( 275) = ( 0.5000000 0.4236111 0.5763889), wk = 0.0029674 k( 276) = ( 0.5000000 0.4305556 0.5694444), wk = 0.0029674 k( 277) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0029674 k( 278) = ( 0.5000000 0.4444444 0.5555556), wk = 0.0029674 k( 279) = ( 0.5000000 0.4513889 0.5486111), wk = 0.0029674 k( 280) = ( 0.5000000 0.4583333 0.5416667), wk = 0.0029674 k( 281) = ( 0.5000000 0.4652778 0.5347222), wk = 0.0029674 k( 282) = ( 0.5000000 0.4722222 0.5277778), wk = 0.0029674 k( 283) = ( 0.5000000 0.4791667 0.5208333), wk = 0.0029674 k( 284) = ( 0.5000000 0.4861111 0.5138889), wk = 0.0029674 k( 285) = ( 0.5000000 0.4930556 0.5069444), wk = 0.0029674 k( 286) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 287) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 288) = ( 0.4959677 0.4959677 0.5080645), wk = 0.0029674 k( 289) = ( 0.4919355 0.4919355 0.5161290), wk = 0.0029674 k( 290) = ( 0.4879032 0.4879032 0.5241936), wk = 0.0029674 k( 291) = ( 0.4838710 0.4838710 0.5322581), wk = 0.0029674 k( 292) = ( 0.4798387 0.4798387 0.5403226), wk = 0.0029674 k( 293) = ( 0.4758064 0.4758064 0.5483871), wk = 0.0029674 k( 294) = ( 0.4717742 0.4717742 0.5564516), wk = 0.0029674 k( 295) = ( 0.4677419 0.4677419 0.5645161), wk = 0.0029674 k( 296) = ( 0.4637097 0.4637097 0.5725806), 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: 28811 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 13635 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 108, 24) NL pseudopotentials 0.04 Mb ( 54, 50) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 902) G-vector shells 0.00 Mb ( 267) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.16 Mb ( 108, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.04 Mb ( 50, 2, 24) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./YBi.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.5 secs Computing kpt #: 2 total cpu time spent up to now is 2.8 secs Computing kpt #: 3 total cpu time spent up to now is 3.1 secs Computing kpt #: 4 total cpu time spent up to now is 3.4 secs Computing kpt #: 5 total cpu time spent up to now is 3.7 secs Computing kpt #: 6 total cpu time spent up to now is 3.9 secs Computing kpt #: 7 total cpu time spent up to now is 4.2 secs Computing kpt #: 8 total cpu time spent up to now is 4.4 secs Computing kpt #: 9 total cpu time spent up to now is 4.7 secs Computing kpt #: 10 total cpu time spent up to now is 5.0 secs Computing kpt #: 11 total cpu time spent up to now is 5.3 secs Computing kpt #: 12 total cpu time spent up to now is 5.5 secs Computing kpt #: 13 total cpu time spent up to now is 5.8 secs Computing kpt #: 14 total cpu time spent up to now is 6.1 secs Computing kpt #: 15 total cpu time spent up to now is 6.3 secs Computing kpt #: 16 total cpu time spent up to now is 6.6 secs Computing kpt #: 17 total cpu time spent up to now is 6.8 secs Computing kpt #: 18 total cpu time spent up to now is 7.1 secs Computing kpt #: 19 total cpu time spent up to now is 7.3 secs Computing kpt #: 20 total cpu time spent up to now is 7.6 secs Computing kpt #: 21 total cpu time spent up to now is 7.8 secs Computing kpt #: 22 total cpu time spent up to now is 8.1 secs Computing kpt #: 23 total cpu time spent up to now is 8.4 secs Computing kpt #: 24 total cpu time spent up to now is 8.6 secs Computing kpt #: 25 total cpu time spent up to now is 8.9 secs Computing kpt #: 26 total cpu time spent up to now is 9.1 secs Computing kpt #: 27 total cpu time spent up to now is 9.3 secs Computing kpt #: 28 total cpu time spent up to now is 9.6 secs Computing kpt #: 29 total cpu time spent up to now is 9.8 secs Computing kpt #: 30 total cpu time spent up to now is 10.0 secs Computing kpt #: 31 total cpu time spent up to now is 10.2 secs Computing kpt #: 32 total cpu time spent up to now is 10.4 secs Computing kpt #: 33 total cpu time spent up to now is 10.6 secs Computing kpt #: 34 total cpu time spent up to now is 10.8 secs Computing kpt #: 35 total cpu time spent up to now is 11.0 secs Computing kpt #: 36 total cpu time spent up to now is 11.2 secs Computing kpt #: 37 total cpu time spent up to now is 11.5 secs Computing kpt #: 38 total cpu time spent up to now is 11.7 secs Computing kpt #: 39 total cpu time spent up to now is 11.9 secs Computing kpt #: 40 total cpu time spent up to now is 12.2 secs Computing kpt #: 41 total cpu time spent up to now is 12.4 secs Computing kpt #: 42 total cpu time spent up to now is 12.7 secs Computing kpt #: 43 total cpu time spent up to now is 13.0 secs Computing kpt #: 44 total cpu time spent up to now is 13.2 secs Computing kpt #: 45 total cpu time spent up to now is 13.5 secs Computing kpt #: 46 total cpu time spent up to now is 13.7 secs Computing kpt #: 47 total cpu time spent up to now is 14.0 secs Computing kpt #: 48 total cpu time spent up to now is 14.3 secs Computing kpt #: 49 total cpu time spent up to now is 14.5 secs Computing kpt #: 50 total cpu time spent up to now is 14.8 secs Computing kpt #: 51 total cpu time spent up to now is 15.1 secs Computing kpt #: 52 total cpu time spent up to now is 15.3 secs Computing kpt #: 53 total cpu time spent up to now is 15.6 secs Computing kpt #: 54 total cpu time spent up to now is 15.9 secs Computing kpt #: 55 total cpu time spent up to now is 16.1 secs Computing kpt #: 56 total cpu time spent up to now is 16.4 secs Computing kpt #: 57 total cpu time spent up to now is 16.7 secs Computing kpt #: 58 total cpu time spent up to now is 17.0 secs Computing kpt #: 59 total cpu time spent up to now is 17.3 secs Computing kpt #: 60 total cpu time spent up to now is 17.5 secs Computing kpt #: 61 total cpu time spent up to now is 17.8 secs Computing kpt #: 62 total cpu time spent up to now is 18.0 secs Computing kpt #: 63 total cpu time spent up to now is 18.2 secs Computing kpt #: 64 total cpu time spent up to now is 18.4 secs Computing kpt #: 65 total cpu time spent up to now is 18.6 secs Computing kpt #: 66 total cpu time spent up to now is 18.8 secs Computing kpt #: 67 total cpu time spent up to now is 19.0 secs Computing kpt #: 68 total cpu time spent up to now is 19.2 secs Computing kpt #: 69 total cpu time spent up to now is 19.4 secs Computing kpt #: 70 total cpu time spent up to now is 19.7 secs Computing kpt #: 71 total cpu time spent up to now is 19.9 secs Computing kpt #: 72 total cpu time spent up to now is 20.1 secs Computing kpt #: 73 total cpu time spent up to now is 20.3 secs Computing kpt #: 74 total cpu time spent up to now is 20.6 secs Computing kpt #: 75 total cpu time spent up to now is 20.8 secs Computing kpt #: 76 total cpu time spent up to now is 21.0 secs Computing kpt #: 77 total cpu time spent up to now is 21.2 secs Computing kpt #: 78 total cpu time spent up to now is 21.4 secs Computing kpt #: 79 total cpu time spent up to now is 21.6 secs Computing kpt #: 80 total cpu time spent up to now is 21.9 secs Computing kpt #: 81 total cpu time spent up to now is 22.1 secs Computing kpt #: 82 total cpu time spent up to now is 22.3 secs Computing kpt #: 83 total cpu time spent up to now is 22.5 secs Computing kpt #: 84 total cpu time spent up to now is 22.8 secs Computing kpt #: 85 total cpu time spent up to now is 23.0 secs Computing kpt #: 86 total cpu time spent up to now is 23.2 secs Computing kpt #: 87 total cpu time spent up to now is 23.4 secs Computing kpt #: 88 total cpu time spent up to now is 23.6 secs Computing kpt #: 89 total cpu time spent up to now is 23.8 secs Computing kpt #: 90 total cpu time spent up to now is 24.0 secs Computing kpt #: 91 total cpu time spent up to now is 24.2 secs Computing kpt #: 92 total cpu time spent up to now is 24.4 secs Computing kpt #: 93 total cpu time spent up to now is 24.6 secs Computing kpt #: 94 total cpu time spent up to now is 24.9 secs Computing kpt #: 95 total cpu time spent up to now is 25.1 secs Computing kpt #: 96 total cpu time spent up to now is 25.3 secs Computing kpt #: 97 total cpu time spent up to now is 25.5 secs Computing kpt #: 98 total cpu time spent up to now is 25.7 secs Computing kpt #: 99 total cpu time spent up to now is 25.9 secs Computing kpt #: 100 total cpu time spent up to now is 26.1 secs Computing kpt #: 101 total cpu time spent up to now is 26.3 secs Computing kpt #: 102 total cpu time spent up to now is 26.5 secs Computing kpt #: 103 total cpu time spent up to now is 26.7 secs Computing kpt #: 104 total cpu time spent up to now is 26.9 secs Computing kpt #: 105 total cpu time spent up to now is 27.1 secs Computing kpt #: 106 total cpu time spent up to now is 27.3 secs Computing kpt #: 107 total cpu time spent up to now is 27.5 secs Computing kpt #: 108 total cpu time spent up to now is 27.7 secs Computing kpt #: 109 total cpu time spent up to now is 27.9 secs Computing kpt #: 110 total cpu time spent up to now is 28.1 secs Computing kpt #: 111 total cpu time spent up to now is 28.3 secs Computing kpt #: 112 total cpu time spent up to now is 28.5 secs Computing kpt #: 113 total cpu time spent up to now is 28.7 secs Computing kpt #: 114 total cpu time spent up to now is 28.9 secs Computing kpt #: 115 total cpu time spent up to now is 29.1 secs Computing kpt #: 116 total cpu time spent up to now is 29.2 secs Computing kpt #: 117 total cpu time spent up to now is 29.4 secs Computing kpt #: 118 total cpu time spent up to now is 29.6 secs Computing kpt #: 119 total cpu time spent up to now is 29.8 secs Computing kpt #: 120 total cpu time spent up to now is 30.0 secs Computing kpt #: 121 total cpu time spent up to now is 30.2 secs Computing kpt #: 122 total cpu time spent up to now is 30.4 secs Computing kpt #: 123 total cpu time spent up to now is 30.6 secs Computing kpt #: 124 total cpu time spent up to now is 30.8 secs Computing kpt #: 125 total cpu time spent up to now is 31.0 secs Computing kpt #: 126 total cpu time spent up to now is 31.2 secs Computing kpt #: 127 total cpu time spent up to now is 31.3 secs Computing kpt #: 128 total cpu time spent up to now is 31.5 secs Computing kpt #: 129 total cpu time spent up to now is 31.7 secs Computing kpt #: 130 total cpu time spent up to now is 31.9 secs Computing kpt #: 131 total cpu time spent up to now is 32.1 secs Computing kpt #: 132 total cpu time spent up to now is 32.3 secs Computing kpt #: 133 total cpu time spent up to now is 32.5 secs Computing kpt #: 134 total cpu time spent up to now is 32.7 secs Computing kpt #: 135 total cpu time spent up to now is 32.9 secs Computing kpt #: 136 total cpu time spent up to now is 33.1 secs Computing kpt #: 137 total cpu time spent up to now is 33.3 secs Computing kpt #: 138 total cpu time spent up to now is 33.5 secs Computing kpt #: 139 total cpu time spent up to now is 33.7 secs Computing kpt #: 140 total cpu time spent up to now is 33.9 secs Computing kpt #: 141 total cpu time spent up to now is 34.1 secs Computing kpt #: 142 total cpu time spent up to now is 34.3 secs Computing kpt #: 143 total cpu time spent up to now is 34.6 secs Computing kpt #: 144 total cpu time spent up to now is 34.8 secs Computing kpt #: 145 total cpu time spent up to now is 35.1 secs Computing kpt #: 146 total cpu time spent up to now is 35.4 secs Computing kpt #: 147 total cpu time spent up to now is 35.6 secs Computing kpt #: 148 total cpu time spent up to now is 35.9 secs Computing kpt #: 149 total cpu time spent up to now is 36.2 secs Computing kpt #: 150 total cpu time spent up to now is 36.5 secs Computing kpt #: 151 total cpu time spent up to now is 36.8 secs Computing kpt #: 152 total cpu time spent up to now is 37.1 secs Computing kpt #: 153 total cpu time spent up to now is 37.4 secs Computing kpt #: 154 total cpu time spent up to now is 37.6 secs Computing kpt #: 155 total cpu time spent up to now is 37.9 secs Computing kpt #: 156 total cpu time spent up to now is 38.2 secs Computing kpt #: 157 total cpu time spent up to now is 38.5 secs Computing kpt #: 158 total cpu time spent up to now is 38.8 secs Computing kpt #: 159 total cpu time spent up to now is 39.0 secs Computing kpt #: 160 total cpu time spent up to now is 39.3 secs Computing kpt #: 161 total cpu time spent up to now is 39.6 secs Computing kpt #: 162 total cpu time spent up to now is 39.8 secs Computing kpt #: 163 total cpu time spent up to now is 40.0 secs Computing kpt #: 164 total cpu time spent up to now is 40.3 secs Computing kpt #: 165 total cpu time spent up to now is 40.5 secs Computing kpt #: 166 total cpu time spent up to now is 40.7 secs Computing kpt #: 167 total cpu time spent up to now is 40.9 secs Computing kpt #: 168 total cpu time spent up to now is 41.1 secs Computing kpt #: 169 total cpu time spent up to now is 41.3 secs Computing kpt #: 170 total cpu time spent up to now is 41.6 secs Computing kpt #: 171 total cpu time spent up to now is 41.8 secs Computing kpt #: 172 total cpu time spent up to now is 42.0 secs Computing kpt #: 173 total cpu time spent up to now is 42.2 secs Computing kpt #: 174 total cpu time spent up to now is 42.4 secs Computing kpt #: 175 total cpu time spent up to now is 42.7 secs Computing kpt #: 176 total cpu time spent up to now is 42.9 secs Computing kpt #: 177 total cpu time spent up to now is 43.1 secs Computing kpt #: 178 total cpu time spent up to now is 43.3 secs Computing kpt #: 179 total cpu time spent up to now is 43.6 secs Computing kpt #: 180 total cpu time spent up to now is 43.8 secs Computing kpt #: 181 total cpu time spent up to now is 44.1 secs Computing kpt #: 182 total cpu time spent up to now is 44.3 secs Computing kpt #: 183 total cpu time spent up to now is 44.6 secs Computing kpt #: 184 total cpu time spent up to now is 44.9 secs Computing kpt #: 185 total cpu time spent up to now is 45.1 secs Computing kpt #: 186 total cpu time spent up to now is 45.4 secs Computing kpt #: 187 total cpu time spent up to now is 45.6 secs Computing kpt #: 188 total cpu time spent up to now is 45.9 secs Computing kpt #: 189 total cpu time spent up to now is 46.1 secs Computing kpt #: 190 total cpu time spent up to now is 46.4 secs Computing kpt #: 191 total cpu time spent up to now is 46.6 secs Computing kpt #: 192 total cpu time spent up to now is 46.8 secs Computing kpt #: 193 total cpu time spent up to now is 47.1 secs Computing kpt #: 194 total cpu time spent up to now is 47.3 secs Computing kpt #: 195 total cpu time spent up to now is 47.5 secs Computing kpt #: 196 total cpu time spent up to now is 47.7 secs Computing kpt #: 197 total cpu time spent up to now is 47.9 secs Computing kpt #: 198 total cpu time spent up to now is 48.1 secs Computing kpt #: 199 total cpu time spent up to now is 48.3 secs Computing kpt #: 200 total cpu time spent up to now is 48.5 secs Computing kpt #: 201 total cpu time spent up to now is 48.7 secs Computing kpt #: 202 total cpu time spent up to now is 48.9 secs Computing kpt #: 203 total cpu time spent up to now is 49.1 secs Computing kpt #: 204 total cpu time spent up to now is 49.3 secs Computing kpt #: 205 total cpu time spent up to now is 49.5 secs Computing kpt #: 206 total cpu time spent up to now is 49.8 secs Computing kpt #: 207 total cpu time spent up to now is 50.0 secs Computing kpt #: 208 total cpu time spent up to now is 50.2 secs Computing kpt #: 209 total cpu time spent up to now is 50.5 secs Computing kpt #: 210 total cpu time spent up to now is 50.7 secs Computing kpt #: 211 total cpu time spent up to now is 51.0 secs Computing kpt #: 212 total cpu time spent up to now is 51.2 secs Computing kpt #: 213 total cpu time spent up to now is 51.4 secs Computing kpt #: 214 total cpu time spent up to now is 51.7 secs Computing kpt #: 215 total cpu time spent up to now is 51.9 secs Computing kpt #: 216 total cpu time spent up to now is 52.1 secs Computing kpt #: 217 total cpu time spent up to now is 52.4 secs Computing kpt #: 218 total cpu time spent up to now is 52.6 secs Computing kpt #: 219 total cpu time spent up to now is 52.8 secs Computing kpt #: 220 total cpu time spent up to now is 53.0 secs Computing kpt #: 221 total cpu time spent up to now is 53.3 secs Computing kpt #: 222 total cpu time spent up to now is 53.5 secs Computing kpt #: 223 total cpu time spent up to now is 53.7 secs Computing kpt #: 224 total cpu time spent up to now is 53.9 secs Computing kpt #: 225 total cpu time spent up to now is 54.1 secs Computing kpt #: 226 total cpu time spent up to now is 54.3 secs Computing kpt #: 227 total cpu time spent up to now is 54.5 secs Computing kpt #: 228 total cpu time spent up to now is 54.8 secs Computing kpt #: 229 total cpu time spent up to now is 55.0 secs Computing kpt #: 230 total cpu time spent up to now is 55.2 secs Computing kpt #: 231 total cpu time spent up to now is 55.4 secs Computing kpt #: 232 total cpu time spent up to now is 55.6 secs Computing kpt #: 233 total cpu time spent up to now is 55.8 secs Computing kpt #: 234 total cpu time spent up to now is 56.0 secs Computing kpt #: 235 total cpu time spent up to now is 56.2 secs Computing kpt #: 236 total cpu time spent up to now is 56.4 secs Computing kpt #: 237 total cpu time spent up to now is 56.6 secs Computing kpt #: 238 total cpu time spent up to now is 56.8 secs Computing kpt #: 239 total cpu time spent up to now is 57.1 secs Computing kpt #: 240 total cpu time spent up to now is 57.3 secs Computing kpt #: 241 total cpu time spent up to now is 57.5 secs Computing kpt #: 242 total cpu time spent up to now is 57.7 secs Computing kpt #: 243 total cpu time spent up to now is 58.0 secs Computing kpt #: 244 total cpu time spent up to now is 58.2 secs Computing kpt #: 245 total cpu time spent up to now is 58.4 secs Computing kpt #: 246 total cpu time spent up to now is 58.6 secs Computing kpt #: 247 total cpu time spent up to now is 58.8 secs Computing kpt #: 248 total cpu time spent up to now is 59.0 secs Computing kpt #: 249 total cpu time spent up to now is 59.2 secs Computing kpt #: 250 total cpu time spent up to now is 59.4 secs Computing kpt #: 251 total cpu time spent up to now is 59.6 secs Computing kpt #: 252 total cpu time spent up to now is 59.9 secs Computing kpt #: 253 total cpu time spent up to now is 60.1 secs Computing kpt #: 254 total cpu time spent up to now is 60.3 secs Computing kpt #: 255 total cpu time spent up to now is 60.5 secs Computing kpt #: 256 total cpu time spent up to now is 60.7 secs Computing kpt #: 257 total cpu time spent up to now is 60.9 secs Computing kpt #: 258 total cpu time spent up to now is 61.2 secs Computing kpt #: 259 total cpu time spent up to now is 61.4 secs Computing kpt #: 260 total cpu time spent up to now is 61.6 secs Computing kpt #: 261 total cpu time spent up to now is 61.8 secs Computing kpt #: 262 total cpu time spent up to now is 62.1 secs Computing kpt #: 263 total cpu time spent up to now is 62.4 secs Computing kpt #: 264 total cpu time spent up to now is 62.6 secs Computing kpt #: 265 total cpu time spent up to now is 62.9 secs Computing kpt #: 266 total cpu time spent up to now is 63.2 secs Computing kpt #: 267 total cpu time spent up to now is 63.4 secs Computing kpt #: 268 total cpu time spent up to now is 63.7 secs Computing kpt #: 269 total cpu time spent up to now is 64.0 secs Computing kpt #: 270 total cpu time spent up to now is 64.2 secs Computing kpt #: 271 total cpu time spent up to now is 64.4 secs Computing kpt #: 272 total cpu time spent up to now is 64.7 secs Computing kpt #: 273 total cpu time spent up to now is 64.9 secs Computing kpt #: 274 total cpu time spent up to now is 65.2 secs Computing kpt #: 275 total cpu time spent up to now is 65.4 secs Computing kpt #: 276 total cpu time spent up to now is 65.7 secs Computing kpt #: 277 total cpu time spent up to now is 65.9 secs Computing kpt #: 278 total cpu time spent up to now is 66.1 secs Computing kpt #: 279 total cpu time spent up to now is 66.4 secs Computing kpt #: 280 total cpu time spent up to now is 66.6 secs Computing kpt #: 281 total cpu time spent up to now is 66.8 secs Computing kpt #: 282 total cpu time spent up to now is 67.0 secs Computing kpt #: 283 total cpu time spent up to now is 67.2 secs Computing kpt #: 284 total cpu time spent up to now is 67.4 secs Computing kpt #: 285 total cpu time spent up to now is 67.6 secs Computing kpt #: 286 total cpu time spent up to now is 67.8 secs Computing kpt #: 287 total cpu time spent up to now is 68.0 secs Computing kpt #: 288 total cpu time spent up to now is 68.2 secs Computing kpt #: 289 total cpu time spent up to now is 68.4 secs Computing kpt #: 290 total cpu time spent up to now is 68.7 secs Computing kpt #: 291 total cpu time spent up to now is 68.9 secs Computing kpt #: 292 total cpu time spent up to now is 69.1 secs Computing kpt #: 293 total cpu time spent up to now is 69.3 secs Computing kpt #: 294 total cpu time spent up to now is 69.6 secs Computing kpt #: 295 total cpu time spent up to now is 69.8 secs Computing kpt #: 296 total cpu time spent up to now is 70.0 secs Computing kpt #: 297 total cpu time spent up to now is 70.3 secs Computing kpt #: 298 total cpu time spent up to now is 70.5 secs Computing kpt #: 299 total cpu time spent up to now is 70.8 secs Computing kpt #: 300 total cpu time spent up to now is 71.0 secs Computing kpt #: 301 total cpu time spent up to now is 71.2 secs Computing kpt #: 302 total cpu time spent up to now is 71.5 secs Computing kpt #: 303 total cpu time spent up to now is 71.7 secs Computing kpt #: 304 total cpu time spent up to now is 71.9 secs Computing kpt #: 305 total cpu time spent up to now is 72.2 secs Computing kpt #: 306 total cpu time spent up to now is 72.4 secs Computing kpt #: 307 total cpu time spent up to now is 72.6 secs Computing kpt #: 308 total cpu time spent up to now is 72.8 secs Computing kpt #: 309 total cpu time spent up to now is 73.1 secs Computing kpt #: 310 total cpu time spent up to now is 73.3 secs Computing kpt #: 311 total cpu time spent up to now is 73.5 secs Computing kpt #: 312 total cpu time spent up to now is 73.7 secs Computing kpt #: 313 total cpu time spent up to now is 73.9 secs Computing kpt #: 314 total cpu time spent up to now is 74.1 secs Computing kpt #: 315 total cpu time spent up to now is 74.3 secs Computing kpt #: 316 total cpu time spent up to now is 74.5 secs Computing kpt #: 317 total cpu time spent up to now is 74.7 secs Computing kpt #: 318 total cpu time spent up to now is 74.9 secs Computing kpt #: 319 total cpu time spent up to now is 75.1 secs Computing kpt #: 320 total cpu time spent up to now is 75.3 secs Computing kpt #: 321 total cpu time spent up to now is 75.5 secs Computing kpt #: 322 total cpu time spent up to now is 75.8 secs Computing kpt #: 323 total cpu time spent up to now is 76.0 secs Computing kpt #: 324 total cpu time spent up to now is 76.3 secs Computing kpt #: 325 total cpu time spent up to now is 76.5 secs Computing kpt #: 326 total cpu time spent up to now is 76.8 secs Computing kpt #: 327 total cpu time spent up to now is 77.1 secs Computing kpt #: 328 total cpu time spent up to now is 77.3 secs Computing kpt #: 329 total cpu time spent up to now is 77.6 secs Computing kpt #: 330 total cpu time spent up to now is 77.8 secs Computing kpt #: 331 total cpu time spent up to now is 78.1 secs Computing kpt #: 332 total cpu time spent up to now is 78.4 secs Computing kpt #: 333 total cpu time spent up to now is 78.6 secs Computing kpt #: 334 total cpu time spent up to now is 78.9 secs Computing kpt #: 335 total cpu time spent up to now is 79.2 secs Computing kpt #: 336 total cpu time spent up to now is 79.4 secs Computing kpt #: 337 total cpu time spent up to now is 79.7 secs ethr = 6.25E-11, avg # of iterations = 24.6 total cpu time spent up to now is 79.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1687 PWs) bands (ev): -34.6024 -34.6024 -15.5691 -15.5691 -14.1247 -14.1247 -14.1247 -14.1247 -2.6541 -2.6541 7.6374 7.6374 9.4953 9.4953 9.4953 9.4953 9.5811 9.5811 10.1310 10.1310 10.1310 10.1310 10.2146 10.2146 k = 0.0098-0.0057 0.0080 ( 1687 PWs) bands (ev): -34.6024 -34.6024 -15.5691 -15.5691 -14.1247 -14.1247 -14.1247 -14.1247 -2.6530 -2.6530 7.6299 7.6299 9.4904 9.4904 9.4955 9.4955 9.5727 9.5727 10.0248 10.0248 10.1439 10.1439 10.2152 10.2152 k = 0.0196-0.0113 0.0160 ( 1691 PWs) bands (ev): -34.6024 -34.6024 -15.5692 -15.5692 -14.1249 -14.1249 -14.1248 -14.1248 -2.6495 -2.6495 7.6077 7.6077 9.4742 9.4742 9.4903 9.4903 9.5517 9.5517 9.8930 9.8930 10.1797 10.1797 10.2171 10.2171 k = 0.0294-0.0170 0.0240 ( 1707 PWs) bands (ev): -34.6024 -34.6024 -15.5693 -15.5693 -14.1252 -14.1252 -14.1249 -14.1249 -2.6438 -2.6438 7.5715 7.5715 9.4436 9.4436 9.4585 9.4585 9.5271 9.5271 9.7940 9.7940 10.2200 10.2200 10.2328 10.2328 k = 0.0392-0.0226 0.0320 ( 1707 PWs) bands (ev): -34.6024 -34.6024 -15.5695 -15.5695 -14.1257 -14.1257 -14.1251 -14.1251 -2.6357 -2.6357 7.5222 7.5222 9.3748 9.3748 9.3991 9.3991 9.5036 9.5036 9.7585 9.7585 10.2242 10.2242 10.2976 10.2976 k = 0.0490-0.0283 0.0400 ( 1715 PWs) bands (ev): -34.6024 -34.6024 -15.5698 -15.5698 -14.1262 -14.1262 -14.1254 -14.1254 -2.6255 -2.6255 7.4611 7.4611 9.2517 9.2517 9.3459 9.3459 9.4802 9.4802 9.7755 9.7755 10.2296 10.2296 10.3702 10.3702 k = 0.0588-0.0340 0.0480 ( 1711 PWs) bands (ev): -34.6023 -34.6023 -15.5702 -15.5702 -14.1268 -14.1268 -14.1257 -14.1257 -2.6130 -2.6130 7.3895 7.3895 9.1152 9.1152 9.2884 9.2884 9.4552 9.4552 9.8199 9.8199 10.2362 10.2362 10.4482 10.4482 k = 0.0686-0.0396 0.0560 ( 1727 PWs) bands (ev): -34.6023 -34.6023 -15.5705 -15.5705 -14.1276 -14.1276 -14.1261 -14.1261 -2.5984 -2.5984 7.3087 7.3087 8.9778 8.9778 9.2291 9.2291 9.4278 9.4278 9.8792 9.8792 10.2439 10.2439 10.5298 10.5298 k = 0.0784-0.0453 0.0640 ( 1731 PWs) bands (ev): -34.6023 -34.6023 -15.5710 -15.5710 -14.1285 -14.1285 -14.1265 -14.1265 -2.5818 -2.5818 7.2200 7.2200 8.8445 8.8445 9.1695 9.1695 9.3978 9.3978 9.9479 9.9479 10.2528 10.2528 10.6138 10.6138 k = 0.0882-0.0509 0.0720 ( 1731 PWs) bands (ev): -34.6022 -34.6022 -15.5715 -15.5715 -14.1295 -14.1295 -14.1269 -14.1269 -2.5633 -2.5633 7.1245 7.1245 8.7174 8.7174 9.1105 9.1105 9.3651 9.3651 10.0233 10.0233 10.2628 10.2628 10.6994 10.6994 k = 0.0980-0.0566 0.0800 ( 1719 PWs) bands (ev): -34.6020 -34.6020 -15.5721 -15.5721 -14.1306 -14.1306 -14.1275 -14.1275 -2.5428 -2.5428 7.0235 7.0235 8.5975 8.5975 9.0527 9.0527 9.3300 9.3300 10.1035 10.1035 10.2739 10.2739 10.7487 10.7487 k = 0.1078-0.0623 0.0881 ( 1719 PWs) bands (ev): -34.6019 -34.6019 -15.5727 -15.5727 -14.1318 -14.1318 -14.1280 -14.1280 -2.5206 -2.5206 6.9182 6.9182 8.4852 8.4852 8.9965 8.9965 9.2927 9.2927 10.1874 10.1874 10.2860 10.2860 10.7744 10.7744 k = 0.1176-0.0679 0.0961 ( 1719 PWs) bands (ev): -34.6018 -34.6018 -15.5733 -15.5733 -14.1331 -14.1331 -14.1286 -14.1286 -2.4968 -2.4968 6.8098 6.8098 8.3805 8.3805 8.9422 8.9422 9.2534 9.2534 10.2738 10.2738 10.2993 10.2993 10.8011 10.8011 k = 0.1275-0.0736 0.1041 ( 1720 PWs) bands (ev): -34.6017 -34.6017 -15.5741 -15.5741 -14.1344 -14.1344 -14.1293 -14.1293 -2.4715 -2.4715 6.6994 6.6994 8.2830 8.2830 8.8898 8.8898 9.2124 9.2124 10.3135 10.3135 10.3619 10.3619 10.8290 10.8290 k = 0.1373-0.0792 0.1121 ( 1720 PWs) bands (ev): -34.6015 -34.6015 -15.5748 -15.5748 -14.1359 -14.1359 -14.1300 -14.1300 -2.4448 -2.4448 6.5882 6.5882 8.1924 8.1924 8.8397 8.8397 9.1700 9.1700 10.3287 10.3287 10.4511 10.4511 10.8582 10.8582 k = 0.1471-0.0849 0.1201 ( 1720 PWs) bands (ev): -34.6014 -34.6014 -15.5756 -15.5756 -14.1375 -14.1375 -14.1307 -14.1307 -2.4169 -2.4169 6.4772 6.4772 8.1083 8.1083 8.7918 8.7918 9.1263 9.1263 10.3448 10.3448 10.5406 10.5406 10.8890 10.8890 k = 0.1569-0.0906 0.1281 ( 1716 PWs) bands (ev): -34.6012 -34.6012 -15.5765 -15.5765 -14.1391 -14.1391 -14.1315 -14.1315 -2.3880 -2.3880 6.3674 6.3674 8.0303 8.0303 8.7463 8.7463 9.0818 9.0818 10.3619 10.3619 10.6299 10.6299 10.9212 10.9212 k = 0.1667-0.0962 0.1361 ( 1708 PWs) bands (ev): -34.6010 -34.6010 -15.5773 -15.5773 -14.1408 -14.1408 -14.1323 -14.1323 -2.3581 -2.3581 6.2595 6.2595 7.9578 7.9578 8.7032 8.7032 9.0366 9.0366 10.3798 10.3798 10.7184 10.7184 10.9551 10.9551 k = 0.1765-0.1019 0.1441 ( 1708 PWs) bands (ev): -34.6008 -34.6008 -15.5783 -15.5783 -14.1425 -14.1425 -14.1331 -14.1331 -2.3276 -2.3276 6.1544 6.1544 7.8906 7.8906 8.6626 8.6626 8.9909 8.9909 10.3985 10.3985 10.8053 10.8053 10.9906 10.9906 k = 0.1863-0.1075 0.1521 ( 1716 PWs) bands (ev): -34.6007 -34.6007 -15.5792 -15.5792 -14.1443 -14.1443 -14.1340 -14.1340 -2.2965 -2.2965 6.0527 6.0527 7.8282 7.8282 8.6244 8.6244 8.9449 8.9449 10.4180 10.4180 10.8901 10.8901 11.0278 11.0278 k = 0.1961-0.1132 0.1601 ( 1708 PWs) bands (ev): -34.6005 -34.6005 -15.5802 -15.5802 -14.1462 -14.1462 -14.1348 -14.1348 -2.2650 -2.2650 5.9551 5.9551 7.7702 7.7702 8.5887 8.5887 8.8989 8.8989 10.4381 10.4381 10.9719 10.9719 11.0673 11.0673 k = 0.2059-0.1189 0.1681 ( 1704 PWs) bands (ev): -34.6003 -34.6003 -15.5812 -15.5812 -14.1481 -14.1481 -14.1358 -14.1358 -2.2334 -2.2334 5.8620 5.8620 7.7165 7.7165 8.5555 8.5555 8.8531 8.8531 10.4589 10.4589 11.0487 11.0487 11.1102 11.1102 k = 0.2157-0.1245 0.1761 ( 1708 PWs) bands (ev): -34.6001 -34.6001 -15.5822 -15.5822 -14.1500 -14.1500 -14.1367 -14.1367 -2.2017 -2.2017 5.7738 5.7738 7.6667 7.6667 8.5247 8.5247 8.8075 8.8075 10.4803 10.4803 11.1162 11.1162 11.1604 11.1604 k = 0.2255-0.1302 0.1841 ( 1708 PWs) bands (ev): -34.5999 -34.5999 -15.5833 -15.5833 -14.1520 -14.1520 -14.1376 -14.1376 -2.1703 -2.1703 5.6909 5.6909 7.6207 7.6207 8.4963 8.4963 8.7624 8.7624 10.5022 10.5022 11.1703 11.1703 11.2216 11.2216 k = 0.2353-0.1358 0.1921 ( 1708 PWs) bands (ev): -34.5997 -34.5997 -15.5843 -15.5843 -14.1540 -14.1540 -14.1386 -14.1386 -2.1392 -2.1392 5.6137 5.6137 7.5781 7.5781 8.4703 8.4703 8.7180 8.7180 10.5246 10.5246 11.2171 11.2171 11.2870 11.2870 k = 0.2451-0.1415 0.2001 ( 1708 PWs) bands (ev): -34.5995 -34.5995 -15.5854 -15.5854 -14.1559 -14.1559 -14.1395 -14.1395 -2.1086 -2.1086 5.5422 5.5422 7.5388 7.5388 8.4467 8.4467 8.6743 8.6743 10.5473 10.5473 11.2620 11.2620 11.3507 11.3507 k = 0.2549-0.1472 0.2081 ( 1708 PWs) bands (ev): -34.5993 -34.5993 -15.5865 -15.5865 -14.1580 -14.1580 -14.1405 -14.1405 -2.0788 -2.0788 5.4768 5.4768 7.5027 7.5027 8.4253 8.4253 8.6314 8.6314 10.5703 10.5703 11.3065 11.3065 11.4109 11.4109 k = 0.2647-0.1528 0.2161 ( 1708 PWs) bands (ev): -34.5991 -34.5991 -15.5876 -15.5876 -14.1600 -14.1600 -14.1415 -14.1415 -2.0498 -2.0498 5.4175 5.4175 7.4695 7.4695 8.4062 8.4062 8.5896 8.5896 10.5935 10.5935 11.3508 11.3508 11.4668 11.4668 k = 0.2745-0.1585 0.2241 ( 1708 PWs) bands (ev): -34.5989 -34.5989 -15.5887 -15.5887 -14.1619 -14.1619 -14.1424 -14.1424 -2.0218 -2.0218 5.3644 5.3644 7.4392 7.4392 8.3891 8.3891 8.5489 8.5489 10.6169 10.6169 11.3948 11.3948 11.5182 11.5182 k = 0.2843-0.1641 0.2321 ( 1708 PWs) bands (ev): -34.5987 -34.5987 -15.5897 -15.5897 -14.1639 -14.1639 -14.1434 -14.1434 -1.9949 -1.9949 5.3174 5.3174 7.4116 7.4116 8.3741 8.3741 8.5094 8.5094 10.6403 10.6403 11.4381 11.4381 11.5650 11.5650 k = 0.2941-0.1698 0.2401 ( 1712 PWs) bands (ev): -34.5985 -34.5985 -15.5908 -15.5908 -14.1659 -14.1659 -14.1443 -14.1443 -1.9693 -1.9693 5.2766 5.2766 7.3866 7.3866 8.3611 8.3611 8.4713 8.4713 10.6636 10.6636 11.4802 11.4802 11.6074 11.6074 k = 0.3039-0.1755 0.2482 ( 1712 PWs) bands (ev): -34.5983 -34.5983 -15.5919 -15.5919 -14.1678 -14.1678 -14.1453 -14.1453 -1.9449 -1.9449 5.2418 5.2418 7.3641 7.3641 8.3497 8.3497 8.4347 8.4347 10.6868 10.6868 11.5205 11.5205 11.6457 11.6457 k = 0.3137-0.1811 0.2562 ( 1708 PWs) bands (ev): -34.5981 -34.5981 -15.5929 -15.5929 -14.1697 -14.1697 -14.1462 -14.1462 -1.9220 -1.9220 5.2128 5.2128 7.3439 7.3439 8.3398 8.3398 8.3998 8.3998 10.7097 10.7097 11.5583 11.5583 11.6801 11.6801 k = 0.3235-0.1868 0.2642 ( 1708 PWs) bands (ev): -34.5979 -34.5979 -15.5939 -15.5939 -14.1715 -14.1715 -14.1471 -14.1471 -1.9005 -1.9005 5.1895 5.1895 7.3259 7.3259 8.3305 8.3305 8.3675 8.3675 10.7324 10.7324 11.5924 11.5924 11.7113 11.7113 k = 0.3333-0.1925 0.2722 ( 1712 PWs) bands (ev): -34.5977 -34.5977 -15.5949 -15.5949 -14.1733 -14.1733 -14.1479 -14.1479 -1.8806 -1.8806 5.1716 5.1716 7.3100 7.3100 8.3180 8.3180 8.3415 8.3415 10.7545 10.7545 11.6222 11.6222 11.7392 11.7392 k = 0.3431-0.1981 0.2802 ( 1700 PWs) bands (ev): -34.5974 -34.5974 -15.5959 -15.5959 -14.1750 -14.1750 -14.1488 -14.1488 -1.8621 -1.8621 5.1587 5.1587 7.2961 7.2961 8.2951 8.2951 8.3289 8.3289 10.7762 10.7762 11.6469 11.6469 11.7638 11.7638 k = 0.3529-0.2038 0.2882 ( 1700 PWs) bands (ev): -34.5973 -34.5973 -15.5968 -15.5968 -14.1766 -14.1766 -14.1496 -14.1496 -1.8452 -1.8452 5.1505 5.1505 7.2841 7.2841 8.2679 8.2679 8.3236 8.3236 10.7971 10.7971 11.6663 11.6663 11.7839 11.7839 k = 0.3627-0.2094 0.2962 ( 1700 PWs) bands (ev): -34.5971 -34.5971 -15.5977 -15.5977 -14.1782 -14.1782 -14.1503 -14.1503 -1.8297 -1.8297 5.1465 5.1465 7.2738 7.2738 8.2412 8.2412 8.3207 8.3207 10.8174 10.8174 11.6805 11.6805 11.7976 11.7976 k = 0.3725-0.2151 0.3042 ( 1700 PWs) bands (ev): -34.5969 -34.5969 -15.5985 -15.5985 -14.1797 -14.1797 -14.1511 -14.1511 -1.8158 -1.8158 5.1463 5.1463 7.2652 7.2652 8.2157 8.2157 8.3192 8.3192 10.8368 10.8368 11.6900 11.6900 11.8024 11.8024 k = 0.3824-0.2208 0.3122 ( 1700 PWs) bands (ev): -34.5968 -34.5968 -15.5993 -15.5993 -14.1811 -14.1811 -14.1518 -14.1518 -1.8033 -1.8033 5.1494 5.1494 7.2580 7.2580 8.1919 8.1919 8.3188 8.3188 10.8552 10.8552 11.6949 11.6949 11.7957 11.7957 k = 0.3922-0.2264 0.3202 ( 1700 PWs) bands (ev): -34.5966 -34.5966 -15.6000 -15.6000 -14.1825 -14.1825 -14.1524 -14.1524 -1.7921 -1.7921 5.1552 5.1552 7.2523 7.2523 8.1698 8.1698 8.3192 8.3192 10.8726 10.8726 11.6946 11.6946 11.7770 11.7770 k = 0.4020-0.2321 0.3282 ( 1712 PWs) bands (ev): -34.5965 -34.5965 -15.6007 -15.6007 -14.1837 -14.1837 -14.1530 -14.1530 -1.7823 -1.7823 5.1632 5.1632 7.2477 7.2477 8.1495 8.1495 8.3202 8.3202 10.8888 10.8888 11.6854 11.6854 11.7506 11.7506 k = 0.4118-0.2377 0.3362 ( 1712 PWs) bands (ev): -34.5964 -34.5964 -15.6014 -15.6014 -14.1848 -14.1848 -14.1536 -14.1536 -1.7736 -1.7736 5.1727 5.1727 7.2442 7.2442 8.1310 8.1310 8.3216 8.3216 10.9038 10.9038 11.6576 11.6576 11.7296 11.7296 k = 0.4216-0.2434 0.3442 ( 1712 PWs) bands (ev): -34.5963 -34.5963 -15.6019 -15.6019 -14.1858 -14.1858 -14.1541 -14.1541 -1.7662 -1.7662 5.1833 5.1833 7.2417 7.2417 8.1144 8.1144 8.3234 8.3234 10.9174 10.9174 11.6109 11.6109 11.7192 11.7192 k = 0.4314-0.2491 0.3522 ( 1712 PWs) bands (ev): -34.5962 -34.5962 -15.6025 -15.6025 -14.1867 -14.1867 -14.1545 -14.1545 -1.7598 -1.7598 5.1942 5.1942 7.2400 7.2400 8.0997 8.0997 8.3254 8.3254 10.9297 10.9297 11.5564 11.5564 11.7132 11.7132 k = 0.4412-0.2547 0.3602 ( 1704 PWs) bands (ev): -34.5961 -34.5961 -15.6029 -15.6029 -14.1875 -14.1875 -14.1549 -14.1549 -1.7544 -1.7544 5.2050 5.2050 7.2388 7.2388 8.0870 8.0870 8.3273 8.3273 10.9404 10.9404 11.5015 11.5015 11.7087 11.7087 k = 0.4510-0.2604 0.3682 ( 1704 PWs) bands (ev): -34.5960 -34.5960 -15.6033 -15.6033 -14.1882 -14.1882 -14.1552 -14.1552 -1.7500 -1.7500 5.2152 5.2152 7.2382 7.2382 8.0761 8.0761 8.3292 8.3292 10.9497 10.9497 11.4505 11.4505 11.7049 11.7049 k = 0.4608-0.2660 0.3762 ( 1704 PWs) bands (ev): -34.5959 -34.5959 -15.6036 -15.6036 -14.1888 -14.1888 -14.1555 -14.1555 -1.7464 -1.7464 5.2242 5.2242 7.2379 7.2379 8.0672 8.0672 8.3309 8.3309 10.9573 10.9573 11.4059 11.4059 11.7016 11.7016 k = 0.4706-0.2717 0.3842 ( 1704 PWs) bands (ev): -34.5959 -34.5959 -15.6039 -15.6039 -14.1892 -14.1892 -14.1557 -14.1557 -1.7437 -1.7437 5.2316 5.2316 7.2378 7.2378 8.0603 8.0603 8.3323 8.3323 10.9633 10.9633 11.3697 11.3697 11.6989 11.6989 k = 0.4804-0.2774 0.3922 ( 1708 PWs) bands (ev): -34.5958 -34.5958 -15.6040 -15.6040 -14.1895 -14.1895 -14.1559 -14.1559 -1.7419 -1.7419 5.2372 5.2372 7.2378 7.2378 8.0554 8.0554 8.3334 8.3334 10.9676 10.9676 11.3430 11.3430 11.6969 11.6969 k = 0.4902-0.2830 0.4002 ( 1716 PWs) bands (ev): -34.5959 -34.5959 -15.6041 -15.6041 -14.1897 -14.1897 -14.1560 -14.1560 -1.7408 -1.7408 5.2407 5.2407 7.2379 7.2379 8.0524 8.0524 8.3341 8.3341 10.9702 10.9702 11.3267 11.3267 11.6957 11.6957 k = 0.5000-0.2887 0.4082 ( 1724 PWs) bands (ev): -34.5959 -34.5959 -15.6042 -15.6042 -14.1898 -14.1898 -14.1560 -14.1560 -1.7405 -1.7405 5.2418 5.2418 7.2379 7.2379 8.0514 8.0514 8.3343 8.3343 10.9710 10.9710 11.3212 11.3212 11.6953 11.6953 k = 0.5000-0.2887 0.4082 ( 1724 PWs) bands (ev): -34.5959 -34.5959 -15.6042 -15.6042 -14.1898 -14.1898 -14.1560 -14.1560 -1.7405 -1.7405 5.2418 5.2418 7.2379 7.2379 8.0514 8.0514 8.3343 8.3343 10.9710 10.9710 11.3212 11.3212 11.6953 11.6953 k = 0.5000-0.2776 0.4161 ( 1716 PWs) bands (ev): -34.5959 -34.5959 -15.6042 -15.6042 -14.1897 -14.1897 -14.1560 -14.1560 -1.7399 -1.7399 5.2420 5.2420 7.2296 7.2296 8.0419 8.0419 8.3454 8.3454 10.9763 10.9763 11.3279 11.3279 11.6948 11.6948 k = 0.5000-0.2665 0.4240 ( 1712 PWs) bands (ev): -34.5958 -34.5958 -15.6042 -15.6042 -14.1897 -14.1897 -14.1561 -14.1561 -1.7381 -1.7381 5.2426 5.2426 7.2057 7.2057 8.0145 8.0145 8.3772 8.3772 10.9907 10.9907 11.3488 11.3488 11.6934 11.6934 k = 0.5000-0.2554 0.4318 ( 1712 PWs) bands (ev): -34.5958 -34.5958 -15.6042 -15.6042 -14.1895 -14.1895 -14.1562 -14.1562 -1.7354 -1.7354 5.2435 5.2435 7.1684 7.1684 7.9717 7.9717 8.4262 8.4262 11.0110 11.0110 11.3852 11.3852 11.6909 11.6909 k = 0.5000-0.2443 0.4397 ( 1704 PWs) bands (ev): -34.5958 -34.5958 -15.6041 -15.6041 -14.1894 -14.1894 -14.1563 -14.1563 -1.7315 -1.7315 5.2447 5.2447 7.1208 7.1208 7.9162 7.9162 8.4889 8.4889 11.0329 11.0329 11.4382 11.4382 11.6871 11.6871 k = 0.5000-0.2332 0.4475 ( 1704 PWs) bands (ev): -34.5958 -34.5958 -15.6041 -15.6041 -14.1892 -14.1892 -14.1565 -14.1565 -1.7266 -1.7266 5.2462 5.2462 7.0658 7.0658 7.8502 7.8502 8.5623 8.5623 11.0535 11.0535 11.5066 11.5066 11.6818 11.6818 k = 0.5000-0.2221 0.4554 ( 1696 PWs) bands (ev): -34.5958 -34.5958 -15.6041 -15.6041 -14.1889 -14.1889 -14.1567 -14.1567 -1.7207 -1.7207 5.2479 5.2479 7.0058 7.0058 7.7763 7.7763 8.6441 8.6441 11.0713 11.0713 11.5852 11.5852 11.6766 11.6766 k = 0.5000-0.2110 0.4632 ( 1696 PWs) bands (ev): -34.5958 -34.5958 -15.6040 -15.6040 -14.1886 -14.1886 -14.1570 -14.1570 -1.7140 -1.7140 5.2498 5.2498 6.9429 6.9429 7.6964 7.6964 8.7323 8.7323 11.0865 11.0865 11.6430 11.6430 11.6938 11.6938 k = 0.5000-0.1999 0.4711 ( 1698 PWs) bands (ev): -34.5958 -34.5958 -15.6040 -15.6040 -14.1883 -14.1883 -14.1573 -14.1573 -1.7065 -1.7065 5.2517 5.2517 6.8788 6.8788 7.6126 7.6126 8.8258 8.8258 11.0994 11.0994 11.6394 11.6394 11.7249 11.7249 k = 0.5000-0.1887 0.4789 ( 1698 PWs) bands (ev): -34.5958 -34.5958 -15.6040 -15.6040 -14.1879 -14.1879 -14.1576 -14.1576 -1.6983 -1.6983 5.2537 5.2537 6.8147 6.8147 7.5266 7.5266 8.9232 8.9232 11.1108 11.1108 11.6235 11.6235 11.7257 11.7257 k = 0.5000-0.1776 0.4868 ( 1694 PWs) bands (ev): -34.5958 -34.5958 -15.6039 -15.6039 -14.1875 -14.1875 -14.1580 -14.1580 -1.6895 -1.6895 5.2555 5.2555 6.7517 6.7517 7.4398 7.4398 9.0238 9.0238 11.1212 11.1212 11.6031 11.6031 11.7249 11.7249 k = 0.5000-0.1665 0.4946 ( 1694 PWs) bands (ev): -34.5958 -34.5958 -15.6039 -15.6039 -14.1870 -14.1870 -14.1584 -14.1584 -1.6803 -1.6803 5.2571 5.2571 6.6907 6.6907 7.3534 7.3534 9.1268 9.1268 11.1307 11.1307 11.5788 11.5788 11.7239 11.7239 k = 0.5000-0.1554 0.5025 ( 1698 PWs) bands (ev): -34.5959 -34.5959 -15.6038 -15.6038 -14.1866 -14.1866 -14.1588 -14.1588 -1.6707 -1.6707 5.2583 5.2583 6.6324 6.6324 7.2684 7.2684 9.2317 9.2317 11.1397 11.1397 11.5507 11.5507 11.7231 11.7231 k = 0.5000-0.1443 0.5103 ( 1694 PWs) bands (ev): -34.5959 -34.5959 -15.6038 -15.6038 -14.1861 -14.1861 -14.1592 -14.1592 -1.6609 -1.6609 5.2590 5.2590 6.5778 6.5778 7.1856 7.1856 9.3380 9.3380 11.1483 11.1483 11.5188 11.5188 11.7224 11.7224 k = 0.5000-0.1332 0.5182 ( 1694 PWs) bands (ev): -34.5959 -34.5959 -15.6037 -15.6037 -14.1856 -14.1856 -14.1597 -14.1597 -1.6510 -1.6510 5.2592 5.2592 6.5273 6.5273 7.1056 7.1056 9.4452 9.4452 11.1566 11.1566 11.4829 11.4829 11.7217 11.7217 k = 0.5000-0.1221 0.5260 ( 1696 PWs) bands (ev): -34.5959 -34.5959 -15.6037 -15.6037 -14.1851 -14.1851 -14.1601 -14.1601 -1.6413 -1.6413 5.2586 5.2586 6.4815 6.4815 7.0290 7.0290 9.5528 9.5528 11.1644 11.1644 11.4431 11.4431 11.7212 11.7212 k = 0.5000-0.1110 0.5339 ( 1688 PWs) bands (ev): -34.5959 -34.5959 -15.6036 -15.6036 -14.1846 -14.1846 -14.1606 -14.1606 -1.6317 -1.6317 5.2574 5.2574 6.4409 6.4409 6.9561 6.9561 9.6605 9.6605 11.1718 11.1718 11.3992 11.3992 11.7207 11.7207 k = 0.5000-0.0999 0.5417 ( 1688 PWs) bands (ev): -34.5959 -34.5959 -15.6036 -15.6036 -14.1840 -14.1840 -14.1611 -14.1611 -1.6225 -1.6225 5.2554 5.2554 6.4060 6.4060 6.8873 6.8873 9.7679 9.7679 11.1786 11.1786 11.3513 11.3513 11.7202 11.7202 k = 0.5000-0.0888 0.5496 ( 1692 PWs) bands (ev): -34.5959 -34.5959 -15.6035 -15.6035 -14.1835 -14.1835 -14.1615 -14.1615 -1.6139 -1.6139 5.2527 5.2527 6.3769 6.3769 6.8229 6.8229 9.8745 9.8745 11.1843 11.1843 11.2999 11.2999 11.7199 11.7199 k = 0.5000-0.0777 0.5574 ( 1706 PWs) bands (ev): -34.5960 -34.5960 -15.6035 -15.6035 -14.1831 -14.1831 -14.1620 -14.1620 -1.6060 -1.6060 5.2495 5.2495 6.3537 6.3537 6.7632 6.7632 9.9799 9.9799 11.1866 11.1866 11.2471 11.2471 11.7195 11.7195 k = 0.5000-0.0666 0.5653 ( 1704 PWs) bands (ev): -34.5960 -34.5960 -15.6034 -15.6034 -14.1826 -14.1826 -14.1624 -14.1624 -1.5987 -1.5987 5.2459 5.2459 6.3363 6.3363 6.7087 6.7087 10.0835 10.0835 11.1665 11.1665 11.2121 11.2121 11.7192 11.7192 k = 0.5000-0.0555 0.5731 ( 1708 PWs) bands (ev): -34.5960 -34.5960 -15.6034 -15.6034 -14.1822 -14.1822 -14.1628 -14.1628 -1.5924 -1.5924 5.2422 5.2422 6.3244 6.3244 6.6598 6.6598 10.1848 10.1848 11.1097 11.1097 11.2093 11.2093 11.7189 11.7189 k = 0.5000-0.0444 0.5810 ( 1700 PWs) bands (ev): -34.5960 -34.5960 -15.6034 -15.6034 -14.1819 -14.1819 -14.1631 -14.1631 -1.5870 -1.5870 5.2386 5.2386 6.3175 6.3175 6.6171 6.6171 10.2827 10.2827 11.0440 11.0440 11.2119 11.2119 11.7187 11.7187 k = 0.5000-0.0333 0.5888 ( 1702 PWs) bands (ev): -34.5960 -34.5960 -15.6034 -15.6034 -14.1816 -14.1816 -14.1634 -14.1634 -1.5828 -1.5828 5.2355 5.2355 6.3145 6.3145 6.5816 6.5816 10.3757 10.3757 10.9755 10.9755 11.2146 11.2146 11.7185 11.7185 k = 0.5000-0.0222 0.5967 ( 1708 PWs) bands (ev): -34.5960 -34.5960 -15.6033 -15.6033 -14.1813 -14.1813 -14.1636 -14.1636 -1.5797 -1.5797 5.2331 5.2331 6.3143 6.3143 6.5543 6.5543 10.4605 10.4605 10.9082 10.9082 11.2167 11.2167 11.7184 11.7184 k = 0.5000-0.0111 0.6045 ( 1708 PWs) bands (ev): -34.5960 -34.5960 -15.6033 -15.6033 -14.1812 -14.1812 -14.1637 -14.1637 -1.5779 -1.5779 5.2315 5.2315 6.3151 6.3151 6.5370 6.5370 10.5284 10.5284 10.8508 10.8508 11.2181 11.2181 11.7183 11.7183 k = 0.5000-0.0000 0.6124 ( 1708 PWs) bands (ev): -34.5960 -34.5960 -15.6033 -15.6033 -14.1812 -14.1812 -14.1637 -14.1637 -1.5772 -1.5772 5.2310 5.2310 6.3157 6.3157 6.5311 6.5311 10.5575 10.5575 10.8252 10.8252 11.2185 11.2185 11.7183 11.7183 k = 0.5000-0.0000 0.6124 ( 1708 PWs) bands (ev): -34.5960 -34.5960 -15.6033 -15.6033 -14.1812 -14.1812 -14.1637 -14.1637 -1.5772 -1.5772 5.2310 5.2310 6.3157 6.3157 6.5311 6.5311 10.5575 10.5575 10.8252 10.8252 11.2185 11.2185 11.7183 11.7183 k = 0.4931 0.0120 0.6124 ( 1708 PWs) bands (ev): -34.5960 -34.5960 -15.6033 -15.6033 -14.1812 -14.1812 -14.1636 -14.1636 -1.5775 -1.5775 5.2300 5.2300 6.3109 6.3109 6.5394 6.5394 10.5398 10.5398 10.8370 10.8370 11.2242 11.2242 11.7187 11.7187 k = 0.4861 0.0241 0.6124 ( 1708 PWs) bands (ev): -34.5960 -34.5960 -15.6033 -15.6033 -14.1814 -14.1814 -14.1634 -14.1634 -1.5782 -1.5782 5.2271 5.2271 6.2974 6.2974 6.5633 6.5633 10.4920 10.4920 10.8680 10.8680 11.2406 11.2406 11.7200 11.7200 k = 0.4792 0.0361 0.6124 ( 1705 PWs) bands (ev): -34.5960 -34.5960 -15.6033 -15.6033 -14.1816 -14.1816 -14.1631 -14.1631 -1.5792 -1.5792 5.2227 5.2227 6.2782 6.2782 6.5992 6.5992 10.4254 10.4254 10.9091 10.9091 11.2662 11.2662 11.7222 11.7222 k = 0.4722 0.0481 0.6124 ( 1701 PWs) bands (ev): -34.5960 -34.5960 -15.6032 -15.6032 -14.1819 -14.1819 -14.1627 -14.1627 -1.5806 -1.5806 5.2171 5.2171 6.2560 6.2560 6.6437 6.6437 10.3482 10.3482 10.9539 10.9539 11.2995 11.2995 11.7251 11.7251 k = 0.4653 0.0601 0.6124 ( 1699 PWs) bands (ev): -34.5960 -34.5960 -15.6032 -15.6032 -14.1822 -14.1822 -14.1622 -14.1622 -1.5822 -1.5822 5.2107 5.2107 6.2329 6.2329 6.6942 6.6942 10.2650 10.2650 10.9994 10.9994 11.3389 11.3389 11.7289 11.7289 k = 0.4583 0.0722 0.6124 ( 1699 PWs) bands (ev): -34.5960 -34.5960 -15.6031 -15.6031 -14.1826 -14.1826 -14.1616 -14.1616 -1.5840 -1.5840 5.2036 5.2036 6.2100 6.2100 6.7487 6.7487 10.1788 10.1788 11.0441 11.0441 11.3833 11.3833 11.7335 11.7335 k = 0.4514 0.0842 0.6124 ( 1696 PWs) bands (ev): -34.5960 -34.5960 -15.6031 -15.6031 -14.1830 -14.1830 -14.1610 -14.1610 -1.5859 -1.5859 5.1961 5.1961 6.1879 6.1879 6.8059 6.8059 10.0916 10.0916 11.0870 11.0870 11.4312 11.4312 11.7390 11.7390 k = 0.4444 0.0962 0.6124 ( 1697 PWs) bands (ev): -34.5961 -34.5961 -15.6030 -15.6030 -14.1834 -14.1834 -14.1604 -14.1604 -1.5879 -1.5879 5.1886 5.1886 6.1671 6.1671 6.8646 6.8646 10.0050 10.0050 11.1275 11.1275 11.4814 11.4814 11.7455 11.7455 k = 0.4375 0.1083 0.6124 ( 1699 PWs) bands (ev): -34.5961 -34.5961 -15.6030 -15.6030 -14.1839 -14.1839 -14.1598 -14.1598 -1.5898 -1.5898 5.1812 5.1812 6.1479 6.1479 6.9236 6.9236 9.9204 9.9204 11.1652 11.1652 11.5322 11.5322 11.7533 11.7533 k = 0.4306 0.1203 0.6124 ( 1697 PWs) bands (ev): -34.5961 -34.5961 -15.6029 -15.6029 -14.1842 -14.1842 -14.1592 -14.1592 -1.5917 -1.5917 5.1742 5.1742 6.1303 6.1303 6.9817 6.9817 9.8391 9.8391 11.1996 11.1996 11.5817 11.5817 11.7628 11.7628 k = 0.4236 0.1323 0.6124 ( 1697 PWs) bands (ev): -34.5961 -34.5961 -15.6029 -15.6029 -14.1846 -14.1846 -14.1587 -14.1587 -1.5935 -1.5935 5.1676 5.1676 6.1146 6.1146 7.0377 7.0377 9.7625 9.7625 11.2303 11.2303 11.6273 11.6273 11.7746 11.7746 k = 0.4167 0.1443 0.6124 ( 1701 PWs) bands (ev): -34.5961 -34.5961 -15.6028 -15.6028 -14.1849 -14.1849 -14.1582 -14.1582 -1.5952 -1.5952 5.1617 5.1617 6.1009 6.1009 7.0904 7.0904 9.6919 9.6919 11.2572 11.2572 11.6660 11.6660 11.7898 11.7898 k = 0.4097 0.1564 0.6124 ( 1701 PWs) bands (ev): -34.5961 -34.5961 -15.6028 -15.6028 -14.1852 -14.1852 -14.1578 -14.1578 -1.5967 -1.5967 5.1564 5.1564 6.0891 6.0891 7.1383 7.1383 9.6286 9.6286 11.2799 11.2799 11.6954 11.6954 11.8086 11.8086 k = 0.4028 0.1684 0.6124 ( 1698 PWs) bands (ev): -34.5961 -34.5961 -15.6028 -15.6028 -14.1855 -14.1855 -14.1574 -14.1574 -1.5979 -1.5979 5.1520 5.1520 6.0795 6.0795 7.1802 7.1802 9.5742 9.5742 11.2986 11.2986 11.7155 11.7155 11.8291 11.8291 k = 0.3958 0.1804 0.6124 ( 1700 PWs) bands (ev): -34.5961 -34.5961 -15.6027 -15.6027 -14.1857 -14.1857 -14.1571 -14.1571 -1.5989 -1.5989 5.1486 5.1486 6.0719 6.0719 7.2146 7.2146 9.5300 9.5300 11.3130 11.3130 11.7284 11.7284 11.8479 11.8479 k = 0.3889 0.1925 0.6124 ( 1696 PWs) bands (ev): -34.5961 -34.5961 -15.6027 -15.6027 -14.1858 -14.1858 -14.1569 -14.1569 -1.5996 -1.5996 5.1460 5.1460 6.0665 6.0665 7.2403 7.2403 9.4973 9.4973 11.3233 11.3233 11.7363 11.7363 11.8626 11.8626 k = 0.3819 0.2045 0.6124 ( 1705 PWs) bands (ev): -34.5962 -34.5962 -15.6027 -15.6027 -14.1859 -14.1859 -14.1568 -14.1568 -1.6001 -1.6001 5.1445 5.1445 6.0633 6.0633 7.2561 7.2561 9.4773 9.4773 11.3295 11.3295 11.7407 11.7407 11.8716 11.8716 k = 0.3750 0.2165 0.6124 ( 1710 PWs) bands (ev): -34.5962 -34.5962 -15.6027 -15.6027 -14.1859 -14.1859 -14.1567 -14.1567 -1.6003 -1.6003 5.1440 5.1440 6.0622 6.0622 7.2615 7.2615 9.4705 9.4705 11.3316 11.3316 11.7421 11.7421 11.8746 11.8746 k = 0.3750 0.2165 0.6124 ( 1710 PWs) bands (ev): -34.5962 -34.5962 -15.6027 -15.6027 -14.1859 -14.1859 -14.1567 -14.1567 -1.6003 -1.6003 5.1440 5.1440 6.0622 6.0622 7.2615 7.2615 9.4705 9.4705 11.3316 11.3316 11.7421 11.7421 11.8746 11.8746 k = 0.3681 0.2125 0.6010 ( 1696 PWs) bands (ev): -34.5962 -34.5962 -15.6025 -15.6025 -14.1858 -14.1858 -14.1562 -14.1562 -1.5906 -1.5906 5.1106 5.1106 6.0296 6.0296 7.2219 7.2219 9.5604 9.5604 11.2917 11.2917 11.7392 11.7392 11.8622 11.8622 k = 0.3611 0.2085 0.5897 ( 1696 PWs) bands (ev): -34.5962 -34.5962 -15.6022 -15.6022 -14.1858 -14.1858 -14.1556 -14.1556 -1.5818 -1.5818 5.0731 5.0731 6.0067 6.0067 7.1849 7.1849 9.6530 9.6530 11.2505 11.2505 11.7334 11.7334 11.8484 11.8484 k = 0.3542 0.2045 0.5784 ( 1700 PWs) bands (ev): -34.5963 -34.5963 -15.6020 -15.6020 -14.1858 -14.1858 -14.1549 -14.1549 -1.5741 -1.5741 5.0327 5.0327 5.9929 5.9929 7.1507 7.1507 9.7480 9.7480 11.2080 11.2080 11.7238 11.7238 11.8347 11.8347 k = 0.3472 0.2005 0.5670 ( 1700 PWs) bands (ev): -34.5964 -34.5964 -15.6017 -15.6017 -14.1858 -14.1858 -14.1541 -14.1541 -1.5676 -1.5676 4.9907 4.9907 5.9871 5.9871 7.1196 7.1196 9.8454 9.8454 11.1645 11.1645 11.7096 11.7096 11.8219 11.8219 k = 0.3403 0.1965 0.5557 ( 1700 PWs) bands (ev): -34.5965 -34.5965 -15.6013 -15.6013 -14.1858 -14.1858 -14.1532 -14.1532 -1.5624 -1.5624 4.9484 4.9484 5.9885 5.9885 7.0916 7.0916 9.9451 9.9451 11.1199 11.1199 11.6907 11.6907 11.8107 11.8107 k = 0.3333 0.1925 0.5443 ( 1700 PWs) bands (ev): -34.5965 -34.5965 -15.6010 -15.6010 -14.1857 -14.1857 -14.1523 -14.1523 -1.5589 -1.5589 4.9073 4.9073 5.9959 5.9959 7.0670 7.0670 10.0466 10.0466 11.0744 11.0744 11.6675 11.6675 11.8006 11.8006 k = 0.3264 0.1884 0.5330 ( 1700 PWs) bands (ev): -34.5966 -34.5966 -15.6006 -15.6006 -14.1857 -14.1857 -14.1513 -14.1513 -1.5572 -1.5572 4.8685 4.8685 6.0086 6.0086 7.0458 7.0458 10.1498 10.1498 11.0282 11.0282 11.6406 11.6406 11.7911 11.7911 k = 0.3194 0.1844 0.5217 ( 1700 PWs) bands (ev): -34.5967 -34.5967 -15.6002 -15.6002 -14.1856 -14.1856 -14.1503 -14.1503 -1.5573 -1.5573 4.8328 4.8328 6.0259 6.0259 7.0282 7.0282 10.2542 10.2542 10.9813 10.9813 11.6109 11.6109 11.7815 11.7815 k = 0.3125 0.1804 0.5103 ( 1692 PWs) bands (ev): -34.5968 -34.5968 -15.5997 -15.5997 -14.1854 -14.1854 -14.1492 -14.1492 -1.5595 -1.5595 4.8013 4.8013 6.0470 6.0470 7.0143 7.0143 10.3592 10.3592 10.9339 10.9339 11.5789 11.5789 11.7712 11.7712 k = 0.3056 0.1764 0.4990 ( 1696 PWs) bands (ev): -34.5969 -34.5969 -15.5993 -15.5993 -14.1852 -14.1852 -14.1481 -14.1481 -1.5639 -1.5639 4.7745 4.7745 6.0716 6.0716 7.0042 7.0042 10.4643 10.4643 10.8860 10.8860 11.5452 11.5452 11.7597 11.7597 k = 0.2986 0.1724 0.4876 ( 1704 PWs) bands (ev): -34.5970 -34.5970 -15.5988 -15.5988 -14.1849 -14.1849 -14.1470 -14.1470 -1.5707 -1.5707 4.7531 4.7531 6.0992 6.0992 6.9981 6.9981 10.5686 10.5686 10.8379 10.8379 11.5101 11.5101 11.7468 11.7468 k = 0.2917 0.1684 0.4763 ( 1708 PWs) bands (ev): -34.5972 -34.5972 -15.5982 -15.5982 -14.1845 -14.1845 -14.1459 -14.1459 -1.5798 -1.5798 4.7375 4.7375 6.1296 6.1296 6.9960 6.9960 10.6709 10.6709 10.7895 10.7895 11.4739 11.4739 11.7323 11.7323 k = 0.2847 0.1644 0.4649 ( 1708 PWs) bands (ev): -34.5973 -34.5973 -15.5976 -15.5976 -14.1840 -14.1840 -14.1447 -14.1447 -1.5913 -1.5913 4.7280 4.7280 6.1625 6.1625 6.9980 6.9980 10.7410 10.7410 10.7700 10.7700 11.4369 11.4369 11.7159 11.7159 k = 0.2778 0.1604 0.4536 ( 1708 PWs) bands (ev): -34.5974 -34.5974 -15.5970 -15.5970 -14.1834 -14.1834 -14.1436 -14.1436 -1.6052 -1.6052 4.7249 4.7249 6.1977 6.1977 7.0042 7.0042 10.6926 10.6926 10.8642 10.8642 11.3993 11.3993 11.6975 11.6975 k = 0.2708 0.1564 0.4423 ( 1704 PWs) bands (ev): -34.5975 -34.5975 -15.5964 -15.5964 -14.1827 -14.1827 -14.1425 -14.1425 -1.6216 -1.6216 4.7284 4.7284 6.2351 6.2351 7.0146 7.0146 10.6442 10.6442 10.9512 10.9512 11.3615 11.3615 11.6772 11.6772 k = 0.2639 0.1524 0.4309 ( 1704 PWs) bands (ev): -34.5976 -34.5976 -15.5957 -15.5957 -14.1820 -14.1820 -14.1414 -14.1414 -1.6404 -1.6404 4.7386 4.7386 6.2746 6.2746 7.0293 7.0293 10.5961 10.5961 11.0286 11.0286 11.3239 11.3239 11.6548 11.6548 k = 0.2569 0.1483 0.4196 ( 1704 PWs) bands (ev): -34.5978 -34.5978 -15.5950 -15.5950 -14.1811 -14.1811 -14.1403 -14.1403 -1.6615 -1.6615 4.7556 4.7556 6.3161 6.3161 7.0482 7.0482 10.5482 10.5482 11.0927 11.0927 11.2877 11.2877 11.6303 11.6303 k = 0.2500 0.1443 0.4082 ( 1696 PWs) bands (ev): -34.5979 -34.5979 -15.5943 -15.5943 -14.1801 -14.1801 -14.1393 -14.1393 -1.6849 -1.6849 4.7794 4.7794 6.3596 6.3596 7.0715 7.0715 10.5007 10.5007 11.1379 11.1379 11.2562 11.2562 11.6037 11.6037 k = 0.2431 0.1403 0.3969 ( 1696 PWs) bands (ev): -34.5980 -34.5980 -15.5935 -15.5935 -14.1790 -14.1790 -14.1382 -14.1382 -1.7106 -1.7106 4.8100 4.8100 6.4052 6.4052 7.0990 7.0990 10.4536 10.4536 11.1527 11.1527 11.2391 11.2391 11.5747 11.5747 k = 0.2361 0.1363 0.3856 ( 1704 PWs) bands (ev): -34.5982 -34.5982 -15.5927 -15.5927 -14.1778 -14.1778 -14.1372 -14.1372 -1.7383 -1.7383 4.8472 4.8472 6.4528 6.4528 7.1307 7.1307 10.4071 10.4071 11.1338 11.1338 11.2386 11.2386 11.5429 11.5429 k = 0.2292 0.1323 0.3742 ( 1700 PWs) bands (ev): -34.5984 -34.5984 -15.5919 -15.5919 -14.1764 -14.1764 -14.1363 -14.1363 -1.7678 -1.7678 4.8909 4.8909 6.5025 6.5025 7.1666 7.1666 10.3612 10.3612 11.1002 11.1002 11.2362 11.2362 11.5079 11.5079 k = 0.2222 0.1283 0.3629 ( 1704 PWs) bands (ev): -34.5985 -34.5985 -15.5910 -15.5910 -14.1750 -14.1750 -14.1354 -14.1354 -1.7991 -1.7991 4.9411 4.9411 6.5544 6.5544 7.2065 7.2065 10.3160 10.3160 11.0620 11.0620 11.2231 11.2231 11.4692 11.4692 k = 0.2153 0.1243 0.3515 ( 1700 PWs) bands (ev): -34.5987 -34.5987 -15.5901 -15.5901 -14.1735 -14.1735 -14.1345 -14.1345 -1.8319 -1.8319 4.9974 4.9974 6.6087 6.6087 7.2505 7.2505 10.2715 10.2715 11.0217 11.0217 11.1989 11.1989 11.4267 11.4267 k = 0.2083 0.1203 0.3402 ( 1708 PWs) bands (ev): -34.5989 -34.5989 -15.5892 -15.5892 -14.1719 -14.1719 -14.1336 -14.1336 -1.8661 -1.8661 5.0598 5.0598 6.6654 6.6654 7.2982 7.2982 10.2279 10.2279 10.9802 10.9802 11.1651 11.1651 11.3808 11.3808 k = 0.2014 0.1163 0.3289 ( 1708 PWs) bands (ev): -34.5991 -34.5991 -15.5883 -15.5883 -14.1702 -14.1702 -14.1329 -14.1329 -1.9014 -1.9014 5.1278 5.1278 6.7248 6.7248 7.3498 7.3498 10.1852 10.1852 10.9372 10.9372 11.1239 11.1239 11.3322 11.3322 k = 0.1944 0.1123 0.3175 ( 1708 PWs) bands (ev): -34.5992 -34.5992 -15.5874 -15.5874 -14.1684 -14.1684 -14.1321 -14.1321 -1.9377 -1.9377 5.2014 5.2014 6.7869 6.7869 7.4049 7.4049 10.1434 10.1434 10.8927 10.8927 11.0772 11.0772 11.2815 11.2815 k = 0.1875 0.1083 0.3062 ( 1704 PWs) bands (ev): -34.5994 -34.5994 -15.5864 -15.5864 -14.1665 -14.1665 -14.1314 -14.1314 -1.9747 -1.9747 5.2802 5.2802 6.8519 6.8519 7.4635 7.4635 10.1026 10.1026 10.8460 10.8460 11.0273 11.0273 11.2295 11.2295 k = 0.1806 0.1042 0.2948 ( 1706 PWs) bands (ev): -34.5996 -34.5996 -15.5855 -15.5855 -14.1646 -14.1646 -14.1307 -14.1307 -2.0123 -2.0123 5.3639 5.3639 6.9200 6.9200 7.5255 7.5255 10.0629 10.0629 10.7964 10.7964 10.9763 10.9763 11.1765 11.1765 k = 0.1736 0.1002 0.2835 ( 1714 PWs) bands (ev): -34.5998 -34.5998 -15.5845 -15.5845 -14.1626 -14.1626 -14.1301 -14.1301 -2.0503 -2.0503 5.4521 5.4521 6.9914 6.9914 7.5906 7.5906 10.0243 10.0243 10.7436 10.7436 10.9260 10.9260 11.1229 11.1229 k = 0.1667 0.0962 0.2722 ( 1714 PWs) bands (ev): -34.6000 -34.6000 -15.5836 -15.5836 -14.1605 -14.1605 -14.1295 -14.1295 -2.0884 -2.0884 5.5445 5.5445 7.0662 7.0662 7.6588 7.6588 9.9869 9.9869 10.6872 10.6872 10.8778 10.8778 11.0689 11.0689 k = 0.1597 0.0922 0.2608 ( 1712 PWs) bands (ev): -34.6001 -34.6001 -15.5826 -15.5826 -14.1584 -14.1584 -14.1290 -14.1290 -2.1264 -2.1264 5.6409 5.6409 7.1446 7.1446 7.7299 7.7299 9.9506 9.9506 10.6277 10.6277 10.8322 10.8322 11.0147 11.0147 k = 0.1528 0.0882 0.2495 ( 1713 PWs) bands (ev): -34.6003 -34.6003 -15.5817 -15.5817 -14.1563 -14.1563 -14.1285 -14.1285 -2.1642 -2.1642 5.7406 5.7406 7.2268 7.2268 7.8038 7.8038 9.9156 9.9156 10.5657 10.5657 10.7891 10.7891 10.9606 10.9606 k = 0.1458 0.0842 0.2381 ( 1721 PWs) bands (ev): -34.6005 -34.6005 -15.5807 -15.5807 -14.1542 -14.1542 -14.1281 -14.1281 -2.2016 -2.2016 5.8435 5.8435 7.3130 7.3130 7.8804 7.8804 9.8819 9.8819 10.5023 10.5023 10.7480 10.7480 10.9069 10.9069 k = 0.1389 0.0802 0.2268 ( 1717 PWs) bands (ev): -34.6006 -34.6006 -15.5798 -15.5798 -14.1520 -14.1520 -14.1276 -14.1276 -2.2383 -2.2383 5.9490 5.9490 7.4033 7.4033 7.9595 7.9595 9.8496 9.8496 10.4383 10.4383 10.7081 10.7081 10.8541 10.8541 k = 0.1319 0.0762 0.2155 ( 1717 PWs) bands (ev): -34.6008 -34.6008 -15.5789 -15.5789 -14.1499 -14.1499 -14.1273 -14.1273 -2.2743 -2.2743 6.0566 6.0566 7.4979 7.4979 8.0410 8.0410 9.8186 9.8186 10.3746 10.3746 10.6685 10.6685 10.8029 10.8029 k = 0.1250 0.0722 0.2041 ( 1727 PWs) bands (ev): -34.6010 -34.6010 -15.5780 -15.5780 -14.1478 -14.1478 -14.1269 -14.1269 -2.3094 -2.3094 6.1659 6.1659 7.5969 7.5969 8.1248 8.1248 9.7890 9.7890 10.3118 10.3118 10.6279 10.6279 10.7544 10.7544 k = 0.1181 0.0682 0.1928 ( 1721 PWs) bands (ev): -34.6011 -34.6011 -15.5771 -15.5771 -14.1457 -14.1457 -14.1266 -14.1266 -2.3434 -2.3434 6.2765 6.2765 7.7005 7.7005 8.2108 8.2108 9.7608 9.7608 10.2505 10.2505 10.5852 10.5852 10.7097 10.7097 k = 0.1111 0.0642 0.1814 ( 1717 PWs) bands (ev): -34.6013 -34.6013 -15.5763 -15.5763 -14.1436 -14.1436 -14.1263 -14.1263 -2.3761 -2.3761 6.3877 6.3877 7.8087 7.8087 8.2988 8.2988 9.7341 9.7341 10.1909 10.1909 10.5397 10.5397 10.6694 10.6694 k = 0.1042 0.0601 0.1701 ( 1717 PWs) bands (ev): -34.6014 -34.6014 -15.5755 -15.5755 -14.1416 -14.1416 -14.1261 -14.1261 -2.4076 -2.4076 6.4989 6.4989 7.9216 7.9216 8.3888 8.3888 9.7089 9.7089 10.1335 10.1335 10.4913 10.4913 10.6338 10.6338 k = 0.0972 0.0561 0.1588 ( 1717 PWs) bands (ev): -34.6015 -34.6015 -15.5747 -15.5747 -14.1397 -14.1397 -14.1259 -14.1259 -2.4376 -2.4376 6.6097 6.6097 8.0392 8.0392 8.4806 8.4806 9.6851 9.6851 10.0784 10.0784 10.4407 10.4407 10.6023 10.6023 k = 0.0903 0.0521 0.1474 ( 1721 PWs) bands (ev): -34.6017 -34.6017 -15.5740 -15.5740 -14.1378 -14.1378 -14.1257 -14.1257 -2.4660 -2.4660 6.7193 6.7193 8.1614 8.1614 8.5740 8.5740 9.6630 9.6630 10.0258 10.0258 10.3889 10.3889 10.5741 10.5741 k = 0.0833 0.0481 0.1361 ( 1721 PWs) bands (ev): -34.6018 -34.6018 -15.5733 -15.5733 -14.1360 -14.1360 -14.1255 -14.1255 -2.4927 -2.4927 6.8271 6.8271 8.2882 8.2882 8.6689 8.6689 9.6424 9.6424 9.9759 9.9759 10.3370 10.3370 10.5485 10.5485 k = 0.0764 0.0441 0.1247 ( 1721 PWs) bands (ev): -34.6019 -34.6019 -15.5726 -15.5726 -14.1343 -14.1343 -14.1253 -14.1253 -2.5176 -2.5176 6.9325 6.9325 8.4192 8.4192 8.7651 8.7651 9.6234 9.6234 9.9288 9.9288 10.2858 10.2858 10.5249 10.5249 k = 0.0694 0.0401 0.1134 ( 1721 PWs) bands (ev): -34.6020 -34.6020 -15.5720 -15.5720 -14.1327 -14.1327 -14.1252 -14.1252 -2.5407 -2.5407 7.0345 7.0345 8.5539 8.5539 8.8624 8.8624 9.6060 9.6060 9.8848 9.8848 10.2363 10.2363 10.5030 10.5030 k = 0.0625 0.0361 0.1021 ( 1721 PWs) bands (ev): -34.6021 -34.6021 -15.5715 -15.5715 -14.1313 -14.1313 -14.1251 -14.1251 -2.5618 -2.5618 7.1324 7.1324 8.6915 8.6915 8.9604 8.9604 9.5903 9.5903 9.8441 9.8441 10.1896 10.1896 10.4821 10.4821 k = 0.0556 0.0321 0.0907 ( 1713 PWs) bands (ev): -34.6022 -34.6022 -15.5710 -15.5710 -14.1299 -14.1299 -14.1250 -14.1250 -2.5808 -2.5808 7.2251 7.2251 8.8310 8.8310 9.0588 9.0588 9.5763 9.5763 9.8076 9.8076 10.1469 10.1469 10.4619 10.4619 k = 0.0486 0.0281 0.0794 ( 1713 PWs) bands (ev): -34.6022 -34.6022 -15.5705 -15.5705 -14.1287 -14.1287 -14.1249 -14.1249 -2.5978 -2.5978 7.3118 7.3118 8.9701 8.9701 9.1567 9.1567 9.5641 9.5641 9.7766 9.7766 10.1094 10.1094 10.4415 10.4415 k = 0.0417 0.0241 0.0680 ( 1715 PWs) bands (ev): -34.6023 -34.6023 -15.5702 -15.5702 -14.1277 -14.1277 -14.1249 -14.1249 -2.6126 -2.6126 7.3911 7.3911 9.1055 9.1055 9.2528 9.2528 9.5539 9.5539 9.7540 9.7540 10.0789 10.0789 10.4202 10.4202 k = 0.0347 0.0200 0.0567 ( 1717 PWs) bands (ev): -34.6024 -34.6024 -15.5698 -15.5698 -14.1268 -14.1268 -14.1248 -14.1248 -2.6253 -2.6253 7.4617 7.4617 9.2315 9.2315 9.3437 9.3437 9.5460 9.5460 9.7462 9.7462 10.0573 10.0573 10.3965 10.3965 k = 0.0278 0.0160 0.0454 ( 1711 PWs) bands (ev): -34.6024 -34.6024 -15.5695 -15.5695 -14.1260 -14.1260 -14.1248 -14.1248 -2.6356 -2.6356 7.5223 7.5223 9.3400 9.3400 9.4202 9.4202 9.5413 9.5413 9.7658 9.7658 10.0471 10.0471 10.3685 10.3685 k = 0.0208 0.0120 0.0340 ( 1703 PWs) bands (ev): -34.6024 -34.6024 -15.5693 -15.5693 -14.1254 -14.1254 -14.1247 -14.1247 -2.6437 -2.6437 7.5714 7.5714 9.4228 9.4228 9.4688 9.4688 9.5425 9.5425 9.8267 9.8267 10.0511 10.0511 10.3341 10.3341 k = 0.0139 0.0080 0.0227 ( 1695 PWs) bands (ev): -34.6024 -34.6024 -15.5692 -15.5692 -14.1250 -14.1250 -14.1247 -14.1247 -2.6495 -2.6495 7.6076 7.6076 9.4724 9.4724 9.4889 9.4889 9.5543 9.5543 9.9251 9.9251 10.0716 10.0716 10.2917 10.2917 k = 0.0069 0.0040 0.0113 ( 1687 PWs) bands (ev): -34.6024 -34.6024 -15.5691 -15.5691 -14.1248 -14.1248 -14.1247 -14.1247 -2.6530 -2.6530 7.6299 7.6299 9.4913 9.4913 9.4945 9.4945 9.5728 9.5728 10.0410 10.0410 10.1058 10.1058 10.2443 10.2443 k = 0.0000 0.0000 0.0000 ( 1687 PWs) bands (ev): -34.6024 -34.6024 -15.5691 -15.5691 -14.1247 -14.1247 -14.1247 -14.1247 -2.6541 -2.6541 7.6374 7.6374 9.4953 9.4953 9.4953 9.4953 9.5811 9.5811 10.1310 10.1310 10.1310 10.1310 10.2146 10.2146 k = 0.0000 0.0000 0.0000 ( 1687 PWs) bands (ev): -34.6024 -34.6024 -15.5691 -15.5691 -14.1247 -14.1247 -14.1247 -14.1247 -2.6541 -2.6541 7.6374 7.6374 9.4953 9.4953 9.4953 9.4953 9.5811 9.5811 10.1310 10.1310 10.1310 10.1310 10.2146 10.2146 k = 0.0114 0.0066 0.0046 ( 1687 PWs) bands (ev): -34.6024 -34.6024 -15.5691 -15.5691 -14.1248 -14.1248 -14.1247 -14.1247 -2.6530 -2.6530 7.6299 7.6299 9.4925 9.4925 9.4931 9.4931 9.5728 9.5728 10.0514 10.0514 10.0895 10.0895 10.2542 10.2542 k = 0.0227 0.0131 0.0093 ( 1696 PWs) bands (ev): -34.6024 -34.6024 -15.5692 -15.5692 -14.1250 -14.1250 -14.1247 -14.1247 -2.6495 -2.6495 7.6075 7.6075 9.4762 9.4762 9.4827 9.4827 9.5564 9.5564 9.9499 9.9499 10.0290 10.0290 10.3142 10.3142 k = 0.0341 0.0197 0.0139 ( 1702 PWs) bands (ev): -34.6024 -34.6024 -15.5693 -15.5693 -14.1255 -14.1255 -14.1247 -14.1247 -2.6437 -2.6437 7.5712 7.5712 9.4207 9.4207 9.4619 9.4619 9.5536 9.5536 9.8602 9.8602 9.9797 9.9797 10.3743 10.3743 k = 0.0455 0.0262 0.0186 ( 1708 PWs) bands (ev): -34.6024 -34.6024 -15.5695 -15.5695 -14.1261 -14.1261 -14.1247 -14.1247 -2.6355 -2.6355 7.5219 7.5219 9.3285 9.3285 9.4238 9.4238 9.5645 9.5645 9.7909 9.7909 9.9467 9.9467 10.4359 10.4359 k = 0.0568 0.0328 0.0232 ( 1711 PWs) bands (ev): -34.6024 -34.6024 -15.5698 -15.5698 -14.1269 -14.1269 -14.1247 -14.1247 -2.6251 -2.6251 7.4612 7.4612 9.2133 9.2133 9.3642 9.3642 9.5818 9.5818 9.7471 9.7471 9.9277 9.9277 10.5020 10.5020 k = 0.0682 0.0394 0.0278 ( 1717 PWs) bands (ev): -34.6023 -34.6023 -15.5702 -15.5702 -14.1279 -14.1279 -14.1247 -14.1247 -2.6124 -2.6124 7.3904 7.3904 9.0844 9.0844 9.2859 9.2859 9.6026 9.6026 9.7263 9.7263 9.9182 9.9182 10.5745 10.5745 k = 0.0795 0.0459 0.0325 ( 1720 PWs) bands (ev): -34.6023 -34.6023 -15.5706 -15.5706 -14.1290 -14.1290 -14.1246 -14.1246 -2.5974 -2.5974 7.3109 7.3109 8.9484 8.9484 9.1958 9.1958 9.6257 9.6257 9.7217 9.7217 9.9147 9.9147 10.6543 10.6543 k = 0.0909 0.0525 0.0371 ( 1720 PWs) bands (ev): -34.6022 -34.6022 -15.5710 -15.5710 -14.1303 -14.1303 -14.1246 -14.1246 -2.5803 -2.5803 7.2238 7.2238 8.8091 8.8091 9.0997 9.0997 9.6505 9.6505 9.7277 9.7277 9.9153 9.9153 10.7417 10.7417 k = 0.1023 0.0590 0.0418 ( 1720 PWs) bands (ev): -34.6021 -34.6021 -15.5715 -15.5715 -14.1318 -14.1318 -14.1246 -14.1246 -2.5610 -2.5610 7.1302 7.1302 8.6693 8.6693 9.0012 9.0012 9.6765 9.6765 9.7409 9.7409 9.9186 9.9186 10.8363 10.8363 k = 0.1136 0.0656 0.0464 ( 1720 PWs) bands (ev): -34.6020 -34.6020 -15.5720 -15.5720 -14.1333 -14.1333 -14.1246 -14.1246 -2.5396 -2.5396 7.0311 7.0311 8.5308 8.5308 8.9023 8.9023 9.7037 9.7037 9.7594 9.7594 9.9241 9.9241 10.9375 10.9375 k = 0.1250 0.0722 0.0510 ( 1720 PWs) bands (ev): -34.6019 -34.6019 -15.5726 -15.5726 -14.1351 -14.1351 -14.1246 -14.1246 -2.5162 -2.5162 6.9271 6.9271 8.3947 8.3947 8.8041 8.8041 9.7317 9.7317 9.7820 9.7820 9.9318 9.9318 11.0448 11.0448 k = 0.1364 0.0787 0.0557 ( 1714 PWs) bands (ev): -34.6018 -34.6018 -15.5733 -15.5733 -14.1369 -14.1369 -14.1246 -14.1246 -2.4908 -2.4908 6.8191 6.8191 8.2620 8.2620 8.7072 8.7072 9.7604 9.7604 9.8082 9.8082 9.9417 9.9417 11.1572 11.1572 k = 0.1477 0.0853 0.0603 ( 1717 PWs) bands (ev): -34.6017 -34.6017 -15.5740 -15.5740 -14.1388 -14.1388 -14.1245 -14.1245 -2.4636 -2.4636 6.7075 6.7075 8.1332 8.1332 8.6122 8.6122 9.7895 9.7895 9.8376 9.8376 9.9543 9.9543 11.2742 11.2742 k = 0.1591 0.0919 0.0649 ( 1723 PWs) bands (ev): -34.6016 -34.6016 -15.5747 -15.5747 -14.1409 -14.1409 -14.1245 -14.1245 -2.4345 -2.4345 6.5930 6.5930 8.0089 8.0089 8.5192 8.5192 9.8185 9.8185 9.8697 9.8697 9.9700 9.9700 11.3950 11.3950 k = 0.1705 0.0984 0.0696 ( 1723 PWs) bands (ev): -34.6014 -34.6014 -15.5755 -15.5755 -14.1430 -14.1430 -14.1245 -14.1245 -2.4037 -2.4037 6.4761 6.4761 7.8892 7.8892 8.4286 8.4286 9.8471 9.8471 9.9045 9.9045 9.9894 9.9894 11.5190 11.5190 k = 0.1818 0.1050 0.0742 ( 1717 PWs) bands (ev): -34.6013 -34.6013 -15.5763 -15.5763 -14.1452 -14.1452 -14.1245 -14.1245 -2.3713 -2.3713 6.3573 6.3573 7.7744 7.7744 8.3404 8.3404 9.8749 9.8749 9.9418 9.9418 10.0130 10.0130 11.6456 11.6456 k = 0.1932 0.1115 0.0789 ( 1714 PWs) bands (ev): -34.6011 -34.6011 -15.5771 -15.5771 -14.1475 -14.1475 -14.1245 -14.1245 -2.3373 -2.3373 6.2371 6.2371 7.6646 7.6646 8.2547 8.2547 9.9017 9.9017 9.9814 9.9814 10.0411 10.0411 11.7744 11.7744 k = 0.2045 0.1181 0.0835 ( 1714 PWs) bands (ev): -34.6010 -34.6010 -15.5779 -15.5779 -14.1499 -14.1499 -14.1244 -14.1244 -2.3020 -2.3020 6.1160 6.1160 7.5598 7.5598 8.1718 8.1718 9.9279 9.9279 10.0231 10.0231 10.0736 10.0736 11.9047 11.9047 k = 0.2159 0.1247 0.0881 ( 1709 PWs) bands (ev): -34.6008 -34.6008 -15.5788 -15.5788 -14.1523 -14.1523 -14.1244 -14.1244 -2.2654 -2.2654 5.9946 5.9946 7.4599 7.4599 8.0915 8.0915 9.9538 9.9538 10.0668 10.0668 10.1100 10.1100 12.0361 12.0361 k = 0.2273 0.1312 0.0928 ( 1706 PWs) bands (ev): -34.6006 -34.6006 -15.5797 -15.5797 -14.1547 -14.1547 -14.1244 -14.1244 -2.2277 -2.2277 5.8732 5.8732 7.3648 7.3648 8.0141 8.0141 9.9803 9.9803 10.1125 10.1125 10.1498 10.1498 12.1680 12.1680 k = 0.2386 0.1378 0.0974 ( 1694 PWs) bands (ev): -34.6004 -34.6004 -15.5806 -15.5806 -14.1571 -14.1571 -14.1244 -14.1244 -2.1889 -2.1889 5.7524 5.7524 7.2745 7.2745 7.9395 7.9395 10.0077 10.0077 10.1599 10.1599 10.1924 10.1924 12.2998 12.2998 k = 0.2500 0.1443 0.1021 ( 1700 PWs) bands (ev): -34.6003 -34.6003 -15.5815 -15.5815 -14.1595 -14.1595 -14.1243 -14.1243 -2.1494 -2.1494 5.6326 5.6326 7.1889 7.1889 7.8679 7.8679 10.0368 10.0368 10.2088 10.2088 10.2373 10.2373 12.4309 12.4309 k = 0.2614 0.1509 0.1067 ( 1691 PWs) bands (ev): -34.6001 -34.6001 -15.5824 -15.5824 -14.1620 -14.1620 -14.1243 -14.1243 -2.1091 -2.1091 5.5143 5.5143 7.1078 7.1078 7.7991 7.7991 10.0677 10.0677 10.2593 10.2593 10.2841 10.2841 12.5602 12.5602 k = 0.2727 0.1575 0.1113 ( 1691 PWs) bands (ev): -34.5999 -34.5999 -15.5833 -15.5833 -14.1644 -14.1644 -14.1243 -14.1243 -2.0684 -2.0684 5.3980 5.3980 7.0311 7.0311 7.7334 7.7334 10.1010 10.1010 10.3109 10.3109 10.3325 10.3325 12.6866 12.6866 k = 0.2841 0.1640 0.1160 ( 1691 PWs) bands (ev): -34.5998 -34.5998 -15.5841 -15.5841 -14.1668 -14.1668 -14.1243 -14.1243 -2.0274 -2.0274 5.2840 5.2840 6.9587 6.9587 7.6707 7.6707 10.1367 10.1367 10.3636 10.3636 10.3822 10.3822 12.8078 12.8078 k = 0.2955 0.1706 0.1206 ( 1691 PWs) bands (ev): -34.5996 -34.5996 -15.5850 -15.5850 -14.1691 -14.1691 -14.1242 -14.1242 -1.9863 -1.9863 5.1728 5.1728 6.8905 6.8905 7.6110 7.6110 10.1750 10.1750 10.4172 10.4172 10.4328 10.4328 12.9197 12.9197 k = 0.3068 0.1771 0.1253 ( 1691 PWs) bands (ev): -34.5995 -34.5995 -15.5859 -15.5859 -14.1714 -14.1714 -14.1242 -14.1242 -1.9452 -1.9452 5.0647 5.0647 6.8264 6.8264 7.5544 7.5544 10.2162 10.2162 10.4713 10.4713 10.4842 10.4842 13.0130 13.0130 k = 0.3182 0.1837 0.1299 ( 1688 PWs) bands (ev): -34.5993 -34.5993 -15.5867 -15.5867 -14.1736 -14.1736 -14.1242 -14.1242 -1.9045 -1.9045 4.9603 4.9603 6.7663 6.7663 7.5010 7.5010 10.2603 10.2603 10.5258 10.5258 10.5359 10.5359 13.0682 13.0682 k = 0.3295 0.1903 0.1345 ( 1688 PWs) bands (ev): -34.5992 -34.5992 -15.5875 -15.5875 -14.1757 -14.1757 -14.1242 -14.1242 -1.8644 -1.8644 4.8597 4.8597 6.7102 6.7102 7.4506 7.4506 10.3075 10.3075 10.5803 10.5803 10.5877 10.5877 13.0621 13.0621 k = 0.3409 0.1968 0.1392 ( 1688 PWs) bands (ev): -34.5991 -34.5991 -15.5883 -15.5883 -14.1778 -14.1778 -14.1241 -14.1241 -1.8251 -1.8251 4.7634 4.7634 6.6579 6.6579 7.4034 7.4034 10.3577 10.3577 10.6345 10.6345 10.6393 10.6393 13.0001 13.0001 k = 0.3523 0.2034 0.1438 ( 1688 PWs) bands (ev): -34.5989 -34.5989 -15.5891 -15.5891 -14.1797 -14.1797 -14.1241 -14.1241 -1.7868 -1.7868 4.6718 4.6718 6.6094 6.6094 7.3594 7.3594 10.4110 10.4110 10.6881 10.6881 10.6904 10.6904 12.9073 12.9073 k = 0.3636 0.2099 0.1485 ( 1700 PWs) bands (ev): -34.5989 -34.5989 -15.5898 -15.5898 -14.1816 -14.1816 -14.1241 -14.1241 -1.7500 -1.7500 4.5852 4.5852 6.5646 6.5646 7.3185 7.3185 10.4674 10.4674 10.7405 10.7405 10.7407 10.7407 12.8001 12.8001 k = 0.3750 0.2165 0.1531 ( 1700 PWs) bands (ev): -34.5988 -34.5988 -15.5905 -15.5905 -14.1833 -14.1833 -14.1241 -14.1241 -1.7146 -1.7146 4.5039 4.5039 6.5236 6.5236 7.2809 7.2809 10.5269 10.5269 10.7895 10.7895 10.7918 10.7918 12.6861 12.6861 k = 0.3864 0.2231 0.1577 ( 1688 PWs) bands (ev): -34.5986 -34.5986 -15.5911 -15.5911 -14.1849 -14.1849 -14.1241 -14.1241 -1.6811 -1.6811 4.4283 4.4283 6.4862 6.4862 7.2465 7.2465 10.5894 10.5894 10.8369 10.8369 10.8410 10.8410 12.5690 12.5690 k = 0.3977 0.2296 0.1624 ( 1685 PWs) bands (ev): -34.5985 -34.5985 -15.5917 -15.5917 -14.1864 -14.1864 -14.1240 -14.1240 -1.6498 -1.6498 4.3588 4.3588 6.4525 6.4525 7.2153 7.2153 10.6546 10.6546 10.8826 10.8826 10.8878 10.8878 12.4508 12.4508 k = 0.4091 0.2362 0.1670 ( 1685 PWs) bands (ev): -34.5984 -34.5984 -15.5922 -15.5922 -14.1877 -14.1877 -14.1240 -14.1240 -1.6210 -1.6210 4.2956 4.2956 6.4224 6.4224 7.1874 7.1874 10.7222 10.7222 10.9264 10.9264 10.9317 10.9317 12.3329 12.3329 k = 0.4205 0.2427 0.1716 ( 1691 PWs) bands (ev): -34.5984 -34.5984 -15.5927 -15.5927 -14.1889 -14.1889 -14.1240 -14.1240 -1.5948 -1.5948 4.2390 4.2390 6.3958 6.3958 7.1628 7.1628 10.7914 10.7914 10.9685 10.9685 10.9721 10.9721 12.2160 12.2160 k = 0.4318 0.2493 0.1763 ( 1691 PWs) bands (ev): -34.5983 -34.5983 -15.5931 -15.5931 -14.1900 -14.1900 -14.1240 -14.1240 -1.5715 -1.5715 4.1893 4.1893 6.3729 6.3729 7.1414 7.1414 10.8603 10.8603 11.0086 11.0086 11.0103 11.0103 12.1009 12.1009 k = 0.4432 0.2559 0.1809 ( 1691 PWs) bands (ev): -34.5982 -34.5982 -15.5934 -15.5934 -14.1909 -14.1909 -14.1240 -14.1240 -1.5513 -1.5513 4.1468 4.1468 6.3535 6.3535 7.1232 7.1232 10.9251 10.9251 11.0406 11.0406 11.0549 11.0549 11.9881 11.9881 k = 0.4545 0.2624 0.1856 ( 1694 PWs) bands (ev): -34.5982 -34.5982 -15.5937 -15.5937 -14.1916 -14.1916 -14.1240 -14.1240 -1.5346 -1.5346 4.1117 4.1117 6.3376 6.3376 7.1084 7.1084 10.9791 10.9791 11.0676 11.0676 11.1084 11.1084 11.8783 11.8783 k = 0.4659 0.2690 0.1902 ( 1700 PWs) bands (ev): -34.5982 -34.5982 -15.5940 -15.5940 -14.1922 -14.1922 -14.1240 -14.1240 -1.5214 -1.5214 4.0842 4.0842 6.3253 6.3253 7.0969 7.0969 11.0171 11.0171 11.0891 11.0891 11.1745 11.1745 11.7725 11.7725 k = 0.4773 0.2756 0.1948 ( 1694 PWs) bands (ev): -34.5981 -34.5981 -15.5941 -15.5941 -14.1926 -14.1926 -14.1240 -14.1240 -1.5118 -1.5118 4.0644 4.0644 6.3165 6.3165 7.0886 7.0886 11.0410 11.0410 11.1047 11.1047 11.2497 11.2497 11.6724 11.6724 k = 0.4886 0.2821 0.1995 ( 1694 PWs) bands (ev): -34.5981 -34.5981 -15.5942 -15.5942 -14.1928 -14.1928 -14.1240 -14.1240 -1.5060 -1.5060 4.0525 4.0525 6.3112 6.3112 7.0837 7.0837 11.0542 11.0542 11.1143 11.1143 11.3238 11.3238 11.5846 11.5846 k = 0.5000 0.2887 0.2041 ( 1694 PWs) bands (ev): -34.5981 -34.5981 -15.5943 -15.5943 -14.1929 -14.1929 -14.1240 -14.1240 -1.5040 -1.5040 4.0486 4.0486 6.3095 6.3095 7.0820 7.0820 11.0584 11.0584 11.1175 11.1175 11.3645 11.3645 11.5395 11.5395 k = 0.5000 0.2887 0.2041 ( 1694 PWs) bands (ev): -34.5981 -34.5981 -15.5943 -15.5943 -14.1929 -14.1929 -14.1240 -14.1240 -1.5040 -1.5040 4.0486 4.0486 6.3095 6.3095 7.0820 7.0820 11.0584 11.0584 11.1175 11.1175 11.3645 11.3645 11.5395 11.5395 k = 0.5040 0.2770 0.2107 ( 1694 PWs) bands (ev): -34.5981 -34.5981 -15.5943 -15.5943 -14.1929 -14.1929 -14.1240 -14.1240 -1.5042 -1.5042 4.0503 4.0503 6.3092 6.3092 7.0815 7.0815 11.0541 11.0541 11.1137 11.1137 11.3623 11.3623 11.5514 11.5514 k = 0.5081 0.2654 0.2173 ( 1700 PWs) bands (ev): -34.5981 -34.5981 -15.5943 -15.5943 -14.1929 -14.1929 -14.1243 -14.1243 -1.5046 -1.5046 4.0556 4.0556 6.3083 6.3083 7.0800 7.0800 11.0397 11.0397 11.1059 11.1059 11.3560 11.3560 11.5845 11.5845 k = 0.5121 0.2538 0.2239 ( 1702 PWs) bands (ev): -34.5981 -34.5981 -15.5944 -15.5944 -14.1928 -14.1928 -14.1246 -14.1246 -1.5053 -1.5053 4.0645 4.0645 6.3069 6.3069 7.0775 7.0775 11.0146 11.0146 11.0992 11.0992 11.3466 11.3466 11.6335 11.6335 k = 0.5161 0.2421 0.2305 ( 1704 PWs) bands (ev): -34.5981 -34.5981 -15.5945 -15.5945 -14.1927 -14.1927 -14.1251 -14.1251 -1.5063 -1.5063 4.0768 4.0768 6.3048 6.3048 7.0741 7.0741 10.9816 10.9816 11.0948 11.0948 11.3346 11.3346 11.6935 11.6935 k = 0.5202 0.2305 0.2370 ( 1705 PWs) bands (ev): -34.5981 -34.5981 -15.5947 -15.5947 -14.1925 -14.1925 -14.1257 -14.1257 -1.5076 -1.5076 4.0926 4.0926 6.3020 6.3020 7.0700 7.0700 10.9445 10.9445 11.0918 11.0918 11.3203 11.3203 11.7612 11.7612 k = 0.5242 0.2188 0.2436 ( 1708 PWs) bands (ev): -34.5980 -34.5980 -15.5949 -15.5949 -14.1924 -14.1924 -14.1265 -14.1265 -1.5091 -1.5091 4.1118 4.1118 6.2983 6.2983 7.0655 7.0655 10.9053 10.9053 11.0896 11.0896 11.3044 11.3044 11.8342 11.8342 k = 0.5282 0.2072 0.2502 ( 1712 PWs) bands (ev): -34.5980 -34.5980 -15.5951 -15.5951 -14.1922 -14.1922 -14.1274 -14.1274 -1.5108 -1.5108 4.1343 4.1343 6.2937 6.2937 7.0606 7.0606 10.8651 10.8651 11.0877 11.0877 11.2876 11.2876 11.9107 11.9107 k = 0.5323 0.1956 0.2568 ( 1715 PWs) bands (ev): -34.5980 -34.5980 -15.5953 -15.5953 -14.1919 -14.1919 -14.1283 -14.1283 -1.5128 -1.5128 4.1601 4.1601 6.2880 6.2880 7.0556 7.0556 10.8241 10.8241 11.0860 11.0860 11.2706 11.2706 11.9892 11.9892 k = 0.5363 0.1839 0.2634 ( 1709 PWs) bands (ev): -34.5979 -34.5979 -15.5956 -15.5956 -14.1917 -14.1917 -14.1295 -14.1295 -1.5150 -1.5150 4.1890 4.1890 6.2812 6.2812 7.0508 7.0508 10.7819 10.7819 11.0847 11.0847 11.2545 11.2545 12.0682 12.0682 k = 0.5403 0.1723 0.2700 ( 1705 PWs) bands (ev): -34.5978 -34.5978 -15.5958 -15.5958 -14.1914 -14.1914 -14.1307 -14.1307 -1.5173 -1.5173 4.2211 4.2211 6.2731 6.2731 7.0464 7.0464 10.7382 10.7382 11.0839 11.0839 11.2403 11.2403 12.1462 12.1462 k = 0.5444 0.1606 0.2766 ( 1707 PWs) bands (ev): -34.5977 -34.5977 -15.5961 -15.5961 -14.1911 -14.1911 -14.1319 -14.1319 -1.5199 -1.5199 4.2560 4.2560 6.2637 6.2637 7.0427 7.0427 10.6923 10.6923 11.0836 11.0836 11.2287 11.2287 12.2214 12.2214 k = 0.5484 0.1490 0.2831 ( 1709 PWs) bands (ev): -34.5977 -34.5977 -15.5965 -15.5965 -14.1908 -14.1908 -14.1333 -14.1333 -1.5227 -1.5227 4.2938 4.2938 6.2528 6.2528 7.0400 7.0400 10.6438 10.6438 11.0842 11.0842 11.2205 11.2205 12.2915 12.2915 k = 0.5524 0.1374 0.2897 ( 1708 PWs) bands (ev): -34.5976 -34.5976 -15.5968 -15.5968 -14.1905 -14.1905 -14.1348 -14.1348 -1.5256 -1.5256 4.3343 4.3343 6.2405 6.2405 7.0383 7.0383 10.5923 10.5923 11.0859 11.0859 11.2163 11.2163 12.3542 12.3542 k = 0.5565 0.1257 0.2963 ( 1706 PWs) bands (ev): -34.5975 -34.5975 -15.5972 -15.5972 -14.1901 -14.1901 -14.1363 -14.1363 -1.5287 -1.5287 4.3772 4.3772 6.2267 6.2267 7.0380 7.0380 10.5377 10.5377 11.0889 11.0889 11.2164 11.2164 12.4065 12.4065 k = 0.5605 0.1141 0.3029 ( 1711 PWs) bands (ev): -34.5974 -34.5974 -15.5976 -15.5976 -14.1897 -14.1897 -14.1378 -14.1378 -1.5319 -1.5319 4.4224 4.4224 6.2116 6.2116 7.0391 7.0391 10.4800 10.4800 11.0933 11.0933 11.2211 11.2211 12.4455 12.4455 k = 0.5645 0.1024 0.3095 ( 1709 PWs) bands (ev): -34.5973 -34.5973 -15.5979 -15.5979 -14.1893 -14.1893 -14.1394 -14.1394 -1.5353 -1.5353 4.4697 4.4697 6.1952 6.1952 7.0418 7.0418 10.4194 10.4194 11.0991 11.0991 11.2304 11.2304 12.4687 12.4687 k = 0.5685 0.0908 0.3161 ( 1708 PWs) bands (ev): -34.5972 -34.5972 -15.5983 -15.5983 -14.1890 -14.1890 -14.1410 -14.1410 -1.5387 -1.5387 4.5189 4.5189 6.1777 6.1777 7.0462 7.0462 10.3564 10.3564 11.1062 11.1062 11.2443 11.2443 12.4749 12.4749 k = 0.5726 0.0792 0.3226 ( 1706 PWs) bands (ev): -34.5971 -34.5971 -15.5987 -15.5987 -14.1886 -14.1886 -14.1426 -14.1426 -1.5423 -1.5423 4.5695 4.5695 6.1594 6.1594 7.0522 7.0522 10.2914 10.2914 11.1146 11.1146 11.2630 11.2630 12.4646 12.4646 k = 0.5766 0.0675 0.3292 ( 1704 PWs) bands (ev): -34.5970 -34.5970 -15.5991 -15.5991 -14.1882 -14.1882 -14.1442 -14.1442 -1.5459 -1.5459 4.6214 4.6214 6.1406 6.1406 7.0598 7.0598 10.2249 10.2249 11.1242 11.1242 11.2861 11.2861 12.4398 12.4398 k = 0.5806 0.0559 0.3358 ( 1704 PWs) bands (ev): -34.5969 -34.5969 -15.5995 -15.5995 -14.1878 -14.1878 -14.1457 -14.1457 -1.5497 -1.5497 4.6742 4.6742 6.1216 6.1216 7.0691 7.0691 10.1575 10.1575 11.1350 11.1350 11.3135 11.3135 12.4033 12.4033 k = 0.5847 0.0442 0.3424 ( 1704 PWs) bands (ev): -34.5968 -34.5968 -15.5999 -15.5999 -14.1875 -14.1875 -14.1472 -14.1472 -1.5536 -1.5536 4.7274 4.7274 6.1028 6.1028 7.0799 7.0799 10.0895 10.0895 11.1470 11.1470 11.3448 11.3448 12.3582 12.3582 k = 0.5887 0.0326 0.3490 ( 1704 PWs) bands (ev): -34.5967 -34.5967 -15.6003 -15.6003 -14.1871 -14.1871 -14.1487 -14.1487 -1.5575 -1.5575 4.7806 4.7806 6.0847 6.0847 7.0923 7.0923 10.0215 10.0215 11.1601 11.1601 11.3797 11.3797 12.3070 12.3070 k = 0.5927 0.0210 0.3556 ( 1706 PWs) bands (ev): -34.5967 -34.5967 -15.6006 -15.6006 -14.1868 -14.1868 -14.1501 -14.1501 -1.5616 -1.5616 4.8332 4.8332 6.0678 6.0678 7.1061 7.1061 9.9539 9.9539 11.1746 11.1746 11.4179 11.4179 12.2520 12.2520 k = 0.5968 0.0093 0.3622 ( 1702 PWs) bands (ev): -34.5966 -34.5966 -15.6010 -15.6010 -14.1866 -14.1866 -14.1514 -14.1514 -1.5658 -1.5658 4.8845 4.8845 6.0528 6.0528 7.1214 7.1214 9.8873 9.8873 11.1903 11.1903 11.4588 11.4588 12.1949 12.1949 k = 0.6008-0.0023 0.3687 ( 1702 PWs) bands (ev): -34.5965 -34.5965 -15.6013 -15.6013 -14.1863 -14.1863 -14.1525 -14.1525 -1.5702 -1.5702 4.9339 4.9339 6.0403 6.0403 7.1379 7.1379 9.8218 9.8218 11.2073 11.2073 11.5022 11.5022 12.1371 12.1371 k = 0.6048-0.0140 0.3753 ( 1698 PWs) bands (ev): -34.5964 -34.5964 -15.6016 -15.6016 -14.1861 -14.1861 -14.1536 -14.1536 -1.5746 -1.5746 4.9805 4.9805 6.0311 6.0311 7.1557 7.1557 9.7580 9.7580 11.2256 11.2256 11.5474 11.5474 12.0797 12.0797 k = 0.6089-0.0256 0.3819 ( 1699 PWs) bands (ev): -34.5963 -34.5963 -15.6019 -15.6019 -14.1860 -14.1860 -14.1545 -14.1545 -1.5793 -1.5793 5.0236 5.0236 6.0261 6.0261 7.1747 7.1747 9.6960 9.6960 11.2450 11.2450 11.5939 11.5939 12.0240 12.0240 k = 0.6129-0.0372 0.3885 ( 1698 PWs) bands (ev): -34.5963 -34.5963 -15.6021 -15.6021 -14.1859 -14.1859 -14.1553 -14.1553 -1.5841 -1.5841 5.0621 5.0621 6.0260 6.0260 7.1948 7.1948 9.6361 9.6361 11.2655 11.2655 11.6407 11.6407 11.9712 11.9712 k = 0.6169-0.0489 0.3951 ( 1696 PWs) bands (ev): -34.5962 -34.5962 -15.6024 -15.6024 -14.1859 -14.1859 -14.1559 -14.1559 -1.5892 -1.5892 5.0954 5.0954 6.0317 6.0317 7.2160 7.2160 9.5784 9.5784 11.2869 11.2869 11.6860 11.6860 11.9237 11.9237 k = 0.6210-0.0605 0.4017 ( 1700 PWs) bands (ev): -34.5962 -34.5962 -15.6025 -15.6025 -14.1859 -14.1859 -14.1564 -14.1564 -1.5946 -1.5946 5.1228 5.1228 6.0436 6.0436 7.2382 7.2382 9.5232 9.5232 11.3090 11.3090 11.7245 11.7245 11.8867 11.8867 k = 0.6250-0.0722 0.4082 ( 1710 PWs) bands (ev): -34.5962 -34.5962 -15.6027 -15.6027 -14.1859 -14.1859 -14.1567 -14.1567 -1.6003 -1.6003 5.1440 5.1440 6.0622 6.0622 7.2615 7.2615 9.4705 9.4705 11.3316 11.3316 11.7421 11.7421 11.8746 11.8746 k = 0.6250-0.0722 0.4082 ( 1710 PWs) bands (ev): -34.5962 -34.5962 -15.6027 -15.6027 -14.1859 -14.1859 -14.1567 -14.1567 -1.6003 -1.6003 5.1440 5.1440 6.0622 6.0622 7.2615 7.2615 9.4705 9.4705 11.3316 11.3316 11.7421 11.7421 11.8746 11.8746 k = 0.6181-0.0682 0.4196 ( 1705 PWs) bands (ev): -34.5962 -34.5962 -15.6027 -15.6027 -14.1859 -14.1859 -14.1568 -14.1568 -1.6001 -1.6001 5.1445 5.1445 6.0633 6.0633 7.2561 7.2561 9.4773 9.4773 11.3295 11.3295 11.7407 11.7407 11.8716 11.8716 k = 0.6111-0.0642 0.4309 ( 1696 PWs) bands (ev): -34.5961 -34.5961 -15.6027 -15.6027 -14.1858 -14.1858 -14.1569 -14.1569 -1.5996 -1.5996 5.1460 5.1460 6.0665 6.0665 7.2403 7.2403 9.4973 9.4973 11.3233 11.3233 11.7363 11.7363 11.8626 11.8626 k = 0.6042-0.0601 0.4423 ( 1700 PWs) bands (ev): -34.5961 -34.5961 -15.6027 -15.6027 -14.1857 -14.1857 -14.1571 -14.1571 -1.5989 -1.5989 5.1486 5.1486 6.0719 6.0719 7.2146 7.2146 9.5300 9.5300 11.3130 11.3130 11.7284 11.7284 11.8479 11.8479 k = 0.5972-0.0561 0.4536 ( 1698 PWs) bands (ev): -34.5961 -34.5961 -15.6028 -15.6028 -14.1855 -14.1855 -14.1574 -14.1574 -1.5979 -1.5979 5.1520 5.1520 6.0795 6.0795 7.1802 7.1802 9.5742 9.5742 11.2986 11.2986 11.7155 11.7155 11.8291 11.8291 k = 0.5903-0.0521 0.4649 ( 1701 PWs) bands (ev): -34.5961 -34.5961 -15.6028 -15.6028 -14.1852 -14.1852 -14.1578 -14.1578 -1.5967 -1.5967 5.1564 5.1564 6.0891 6.0891 7.1383 7.1383 9.6286 9.6286 11.2799 11.2799 11.6954 11.6954 11.8086 11.8086 k = 0.5833-0.0481 0.4763 ( 1701 PWs) bands (ev): -34.5961 -34.5961 -15.6028 -15.6028 -14.1849 -14.1849 -14.1582 -14.1582 -1.5952 -1.5952 5.1617 5.1617 6.1009 6.1009 7.0904 7.0904 9.6919 9.6919 11.2572 11.2572 11.6660 11.6660 11.7898 11.7898 k = 0.5764-0.0441 0.4876 ( 1697 PWs) bands (ev): -34.5961 -34.5961 -15.6029 -15.6029 -14.1846 -14.1846 -14.1587 -14.1587 -1.5935 -1.5935 5.1676 5.1676 6.1146 6.1146 7.0377 7.0377 9.7625 9.7625 11.2303 11.2303 11.6273 11.6273 11.7746 11.7746 k = 0.5694-0.0401 0.4990 ( 1697 PWs) bands (ev): -34.5961 -34.5961 -15.6029 -15.6029 -14.1842 -14.1842 -14.1592 -14.1592 -1.5917 -1.5917 5.1742 5.1742 6.1303 6.1303 6.9817 6.9817 9.8391 9.8391 11.1996 11.1996 11.5817 11.5817 11.7628 11.7628 k = 0.5625-0.0361 0.5103 ( 1699 PWs) bands (ev): -34.5961 -34.5961 -15.6030 -15.6030 -14.1839 -14.1839 -14.1598 -14.1598 -1.5898 -1.5898 5.1812 5.1812 6.1479 6.1479 6.9236 6.9236 9.9204 9.9204 11.1652 11.1652 11.5322 11.5322 11.7533 11.7533 k = 0.5556-0.0321 0.5217 ( 1697 PWs) bands (ev): -34.5961 -34.5961 -15.6030 -15.6030 -14.1834 -14.1834 -14.1604 -14.1604 -1.5879 -1.5879 5.1886 5.1886 6.1671 6.1671 6.8646 6.8646 10.0050 10.0050 11.1275 11.1275 11.4814 11.4814 11.7455 11.7455 k = 0.5486-0.0281 0.5330 ( 1696 PWs) bands (ev): -34.5960 -34.5960 -15.6031 -15.6031 -14.1830 -14.1830 -14.1610 -14.1610 -1.5859 -1.5859 5.1961 5.1961 6.1879 6.1879 6.8059 6.8059 10.0916 10.0916 11.0870 11.0870 11.4312 11.4312 11.7390 11.7390 k = 0.5417-0.0241 0.5443 ( 1699 PWs) bands (ev): -34.5960 -34.5960 -15.6031 -15.6031 -14.1826 -14.1826 -14.1616 -14.1616 -1.5840 -1.5840 5.2036 5.2036 6.2100 6.2100 6.7487 6.7487 10.1788 10.1788 11.0441 11.0441 11.3833 11.3833 11.7335 11.7335 k = 0.5347-0.0200 0.5557 ( 1699 PWs) bands (ev): -34.5960 -34.5960 -15.6032 -15.6032 -14.1822 -14.1822 -14.1622 -14.1622 -1.5822 -1.5822 5.2107 5.2107 6.2329 6.2329 6.6942 6.6942 10.2650 10.2650 10.9994 10.9994 11.3389 11.3389 11.7289 11.7289 k = 0.5278-0.0160 0.5670 ( 1701 PWs) bands (ev): -34.5960 -34.5960 -15.6032 -15.6032 -14.1819 -14.1819 -14.1627 -14.1627 -1.5806 -1.5806 5.2171 5.2171 6.2560 6.2560 6.6437 6.6437 10.3482 10.3482 10.9539 10.9539 11.2995 11.2995 11.7251 11.7251 k = 0.5208-0.0120 0.5784 ( 1705 PWs) bands (ev): -34.5960 -34.5960 -15.6033 -15.6033 -14.1816 -14.1816 -14.1631 -14.1631 -1.5792 -1.5792 5.2227 5.2227 6.2782 6.2782 6.5992 6.5992 10.4254 10.4254 10.9091 10.9091 11.2662 11.2662 11.7222 11.7222 k = 0.5139-0.0080 0.5897 ( 1708 PWs) bands (ev): -34.5960 -34.5960 -15.6033 -15.6033 -14.1814 -14.1814 -14.1634 -14.1634 -1.5782 -1.5782 5.2271 5.2271 6.2974 6.2974 6.5633 6.5633 10.4920 10.4920 10.8680 10.8680 11.2406 11.2406 11.7200 11.7200 k = 0.5069-0.0040 0.6010 ( 1708 PWs) bands (ev): -34.5960 -34.5960 -15.6033 -15.6033 -14.1812 -14.1812 -14.1636 -14.1636 -1.5775 -1.5775 5.2300 5.2300 6.3109 6.3109 6.5394 6.5394 10.5398 10.5398 10.8370 10.8370 11.2242 11.2242 11.7187 11.7187 k = 0.5000-0.0000 0.6124 ( 1708 PWs) bands (ev): -34.5960 -34.5960 -15.6033 -15.6033 -14.1812 -14.1812 -14.1637 -14.1637 -1.5772 -1.5772 5.2310 5.2310 6.3157 6.3157 6.5311 6.5311 10.5575 10.5575 10.8252 10.8252 11.2185 11.2185 11.7183 11.7183 k = 0.5000-0.0000 0.6124 ( 1708 PWs) bands (ev): -34.5960 -34.5960 -15.6033 -15.6033 -14.1812 -14.1812 -14.1637 -14.1637 -1.5772 -1.5772 5.2310 5.2310 6.3157 6.3157 6.5311 6.5311 10.5575 10.5575 10.8252 10.8252 11.2185 11.2185 11.7183 11.7183 k = 0.5000 0.0080 0.6010 ( 1708 PWs) bands (ev): -34.5960 -34.5960 -15.6033 -15.6033 -14.1812 -14.1812 -14.1636 -14.1636 -1.5771 -1.5771 5.2283 5.2283 6.3075 6.3075 6.5408 6.5408 10.5552 10.5552 10.8190 10.8190 11.2304 11.2304 11.7192 11.7192 k = 0.5000 0.0160 0.5897 ( 1708 PWs) bands (ev): -34.5961 -34.5961 -15.6033 -15.6033 -14.1814 -14.1814 -14.1633 -14.1633 -1.5767 -1.5767 5.2203 5.2203 6.2869 6.2869 6.5662 6.5662 10.5485 10.5485 10.8028 10.8028 11.2628 11.2628 11.7222 11.7222 k = 0.5000 0.0241 0.5784 ( 1706 PWs) bands (ev): -34.5961 -34.5961 -15.6032 -15.6032 -14.1816 -14.1816 -14.1628 -14.1628 -1.5760 -1.5760 5.2070 5.2070 6.2607 6.2607 6.6005 6.6005 10.5378 10.5378 10.7820 10.7820 11.3090 11.3090 11.7285 11.7285 k = 0.5000 0.0321 0.5670 ( 1698 PWs) bands (ev): -34.5961 -34.5961 -15.6030 -15.6030 -14.1819 -14.1819 -14.1622 -14.1622 -1.5750 -1.5750 5.1883 5.1883 6.2335 6.2335 6.6389 6.6389 10.5240 10.5240 10.7610 10.7610 11.3614 11.3614 11.7404 11.7404 k = 0.5000 0.0401 0.5557 ( 1698 PWs) bands (ev): -34.5961 -34.5961 -15.6029 -15.6029 -14.1822 -14.1822 -14.1614 -14.1614 -1.5738 -1.5738 5.1644 5.1644 6.2079 6.2079 6.6787 6.6787 10.5084 10.5084 10.7420 10.7420 11.4126 11.4126 11.7617 11.7617 k = 0.5000 0.0481 0.5443 ( 1702 PWs) bands (ev): -34.5962 -34.5962 -15.6027 -15.6027 -14.1827 -14.1827 -14.1604 -14.1604 -1.5723 -1.5723 5.1354 5.1354 6.1854 6.1854 6.7182 6.7182 10.4928 10.4928 10.7258 10.7258 11.4556 11.4556 11.7970 11.7970 k = 0.5000 0.0561 0.5330 ( 1700 PWs) bands (ev): -34.5962 -34.5962 -15.6025 -15.6025 -14.1831 -14.1831 -14.1593 -14.1593 -1.5706 -1.5706 5.1016 5.1016 6.1667 6.1667 6.7564 6.7564 10.4788 10.4788 10.7123 10.7123 11.4852 11.4852 11.8497 11.8497 k = 0.5000 0.0642 0.5217 ( 1702 PWs) bands (ev): -34.5963 -34.5963 -15.6022 -15.6022 -14.1836 -14.1836 -14.1581 -14.1581 -1.5687 -1.5687 5.0635 5.0635 6.1522 6.1522 6.7925 6.7925 10.4678 10.4678 10.7013 10.7013 11.5013 11.5013 11.9191 11.9191 k = 0.5000 0.0722 0.5103 ( 1704 PWs) bands (ev): -34.5963 -34.5963 -15.6019 -15.6019 -14.1841 -14.1841 -14.1568 -14.1568 -1.5665 -1.5665 5.0214 5.0214 6.1420 6.1420 6.8261 6.8261 10.4609 10.4609 10.6923 10.6923 11.5066 11.5066 12.0013 12.0013 k = 0.5000 0.0802 0.4990 ( 1704 PWs) bands (ev): -34.5964 -34.5964 -15.6016 -15.6016 -14.1845 -14.1845 -14.1555 -14.1555 -1.5642 -1.5642 4.9760 4.9760 6.1357 6.1357 6.8568 6.8568 10.4589 10.4589 10.6852 10.6852 11.5044 11.5044 12.0923 12.0923 k = 0.5000 0.0882 0.4876 ( 1708 PWs) bands (ev): -34.5965 -34.5965 -15.6013 -15.6013 -14.1850 -14.1850 -14.1540 -14.1540 -1.5616 -1.5616 4.9279 4.9279 6.1332 6.1332 6.8844 6.8844 10.4620 10.4620 10.6799 10.6799 11.4970 11.4970 12.1882 12.1882 k = 0.5000 0.0962 0.4763 ( 1698 PWs) bands (ev): -34.5965 -34.5965 -15.6010 -15.6010 -14.1855 -14.1855 -14.1525 -14.1525 -1.5589 -1.5589 4.8777 4.8777 6.1341 6.1341 6.9089 6.9089 10.4706 10.4706 10.6764 10.6764 11.4862 11.4862 12.2823 12.2823 k = 0.5000 0.1042 0.4649 ( 1704 PWs) bands (ev): -34.5966 -34.5966 -15.6006 -15.6006 -14.1860 -14.1860 -14.1509 -14.1509 -1.5561 -1.5561 4.8260 4.8260 6.1378 6.1378 6.9302 6.9302 10.4842 10.4842 10.6749 10.6749 11.4730 11.4730 12.3502 12.3502 k = 0.5000 0.1123 0.4536 ( 1704 PWs) bands (ev): -34.5967 -34.5967 -15.6003 -15.6003 -14.1865 -14.1865 -14.1493 -14.1493 -1.5532 -1.5532 4.7735 4.7735 6.1441 6.1441 6.9486 6.9486 10.5027 10.5027 10.6757 10.6757 11.4581 11.4581 12.3899 12.3899 k = 0.5000 0.1203 0.4423 ( 1702 PWs) bands (ev): -34.5968 -34.5968 -15.5999 -15.5999 -14.1870 -14.1870 -14.1477 -14.1477 -1.5501 -1.5501 4.7205 4.7205 6.1524 6.1524 6.9643 6.9643 10.5252 10.5252 10.6791 10.6791 11.4420 11.4420 12.4210 12.4210 k = 0.5000 0.1283 0.4309 ( 1700 PWs) bands (ev): -34.5969 -34.5969 -15.5995 -15.5995 -14.1875 -14.1875 -14.1460 -14.1460 -1.5470 -1.5470 4.6677 4.6677 6.1623 6.1623 6.9774 6.9774 10.5508 10.5508 10.6859 10.6859 11.4252 11.4252 12.4458 12.4458 k = 0.5000 0.1363 0.4196 ( 1702 PWs) bands (ev): -34.5970 -34.5970 -15.5991 -15.5991 -14.1880 -14.1880 -14.1443 -14.1443 -1.5438 -1.5438 4.6154 4.6154 6.1734 6.1734 6.9884 6.9884 10.5778 10.5778 10.6971 10.6971 11.4081 11.4081 12.4635 12.4635 k = 0.5000 0.1443 0.4082 ( 1704 PWs) bands (ev): -34.5971 -34.5971 -15.5987 -15.5987 -14.1884 -14.1884 -14.1427 -14.1427 -1.5406 -1.5406 4.5639 4.5639 6.1854 6.1854 6.9976 6.9976 10.6044 10.6044 10.7142 10.7142 11.3909 11.3909 12.4722 12.4722 k = 0.5000 0.1524 0.3969 ( 1700 PWs) bands (ev): -34.5972 -34.5972 -15.5983 -15.5983 -14.1889 -14.1889 -14.1410 -14.1410 -1.5374 -1.5374 4.5138 4.5138 6.1978 6.1978 7.0054 7.0054 10.6288 10.6288 10.7382 10.7382 11.3740 11.3740 12.4700 12.4700 k = 0.5000 0.1604 0.3856 ( 1708 PWs) bands (ev): -34.5973 -34.5973 -15.5979 -15.5979 -14.1893 -14.1893 -14.1394 -14.1394 -1.5343 -1.5343 4.4651 4.4651 6.2104 6.2104 7.0121 7.0121 10.6507 10.6507 10.7690 10.7690 11.3577 11.3577 12.4556 12.4556 k = 0.5000 0.1684 0.3742 ( 1710 PWs) bands (ev): -34.5974 -34.5974 -15.5975 -15.5975 -14.1897 -14.1897 -14.1378 -14.1378 -1.5312 -1.5312 4.4183 4.4183 6.2228 6.2228 7.0181 7.0181 10.6709 10.6709 10.8049 10.8049 11.3422 11.3422 12.4283 12.4283 k = 0.5000 0.1764 0.3629 ( 1708 PWs) bands (ev): -34.5975 -34.5975 -15.5972 -15.5972 -14.1901 -14.1901 -14.1362 -14.1362 -1.5282 -1.5282 4.3736 4.3736 6.2348 6.2348 7.0235 7.0235 10.6908 10.6908 10.8438 10.8438 11.3280 11.3280 12.3884 12.3884 k = 0.5000 0.1844 0.3515 ( 1708 PWs) bands (ev): -34.5976 -34.5976 -15.5968 -15.5968 -14.1904 -14.1904 -14.1347 -14.1347 -1.5252 -1.5252 4.3311 4.3311 6.2461 6.2461 7.0288 7.0288 10.7116 10.7116 10.8836 10.8836 11.3154 11.3154 12.3373 12.3373 k = 0.5000 0.1925 0.3402 ( 1714 PWs) bands (ev): -34.5977 -34.5977 -15.5965 -15.5965 -14.1908 -14.1908 -14.1333 -14.1333 -1.5224 -1.5224 4.2911 4.2911 6.2566 6.2566 7.0339 7.0339 10.7340 10.7340 10.9229 10.9229 11.3047 11.3047 12.2768 12.2768 k = 0.5000 0.2005 0.3289 ( 1712 PWs) bands (ev): -34.5978 -34.5978 -15.5961 -15.5961 -14.1911 -14.1911 -14.1319 -14.1319 -1.5197 -1.5197 4.2537 4.2537 6.2662 6.2662 7.0391 7.0391 10.7583 10.7583 10.9602 10.9602 11.2967 11.2967 12.2090 12.2090 k = 0.5000 0.2085 0.3175 ( 1710 PWs) bands (ev): -34.5978 -34.5978 -15.5958 -15.5958 -14.1914 -14.1914 -14.1306 -14.1306 -1.5172 -1.5172 4.2191 4.2191 6.2747 6.2747 7.0444 7.0444 10.7848 10.7848 10.9940 10.9940 11.2919 11.2919 12.1362 12.1362 k = 0.5000 0.2165 0.3062 ( 1704 PWs) bands (ev): -34.5979 -34.5979 -15.5955 -15.5955 -14.1917 -14.1917 -14.1294 -14.1294 -1.5148 -1.5148 4.1875 4.1875 6.2822 6.2822 7.0498 7.0498 10.8137 10.8137 11.0233 11.0233 11.2909 11.2909 12.0602 12.0602 k = 0.5000 0.2245 0.2948 ( 1708 PWs) bands (ev): -34.5979 -34.5979 -15.5953 -15.5953 -14.1919 -14.1919 -14.1283 -14.1283 -1.5127 -1.5127 4.1588 4.1588 6.2886 6.2886 7.0552 7.0552 10.8449 10.8449 11.0470 11.0470 11.2940 11.2940 11.9830 11.9830 k = 0.5000 0.2325 0.2835 ( 1710 PWs) bands (ev): -34.5980 -34.5980 -15.5951 -15.5951 -14.1922 -14.1922 -14.1273 -14.1273 -1.5107 -1.5107 4.1333 4.1333 6.2940 6.2940 7.0605 7.0605 10.8781 10.8781 11.0650 11.0650 11.3012 11.3012 11.9059 11.9059 k = 0.5000 0.2406 0.2722 ( 1706 PWs) bands (ev): -34.5980 -34.5980 -15.5948 -15.5948 -14.1924 -14.1924 -14.1264 -14.1264 -1.5090 -1.5090 4.1111 4.1111 6.2985 6.2985 7.0655 7.0655 10.9130 10.9130 11.0777 11.0777 11.3115 11.3115 11.8307 11.8307 k = 0.5000 0.2486 0.2608 ( 1704 PWs) bands (ev): -34.5981 -34.5981 -15.5947 -15.5947 -14.1925 -14.1925 -14.1257 -14.1257 -1.5075 -1.5075 4.0921 4.0921 6.3021 6.3021 7.0701 7.0701 10.9487 10.9487 11.0865 11.0865 11.3235 11.3235 11.7587 11.7587 k = 0.5000 0.2566 0.2495 ( 1702 PWs) bands (ev): -34.5981 -34.5981 -15.5945 -15.5945 -14.1927 -14.1927 -14.1251 -14.1251 -1.5063 -1.5063 4.0765 4.0765 6.3049 6.3049 7.0742 7.0742 10.9837 10.9837 11.0929 11.0929 11.3358 11.3358 11.6919 11.6919 k = 0.5000 0.2646 0.2381 ( 1702 PWs) bands (ev): -34.5981 -34.5981 -15.5944 -15.5944 -14.1928 -14.1928 -14.1246 -14.1246 -1.5053 -1.5053 4.0643 4.0643 6.3069 6.3069 7.0775 7.0775 11.0155 11.0155 11.0988 11.0988 11.3470 11.3470 11.6325 11.6325 k = 0.5000 0.2726 0.2268 ( 1702 PWs) bands (ev): -34.5981 -34.5981 -15.5943 -15.5943 -14.1929 -14.1929 -14.1242 -14.1242 -1.5046 -1.5046 4.0556 4.0556 6.3083 6.3083 7.0800 7.0800 11.0400 11.0400 11.1059 11.1059 11.3561 11.3561 11.5840 11.5840 k = 0.5000 0.2807 0.2155 ( 1694 PWs) bands (ev): -34.5981 -34.5981 -15.5943 -15.5943 -14.1929 -14.1929 -14.1240 -14.1240 -1.5042 -1.5042 4.0503 4.0503 6.3092 6.3092 7.0815 7.0815 11.0541 11.0541 11.1137 11.1137 11.3623 11.3623 11.5513 11.5513 k = 0.5000 0.2887 0.2041 ( 1694 PWs) bands (ev): -34.5981 -34.5981 -15.5943 -15.5943 -14.1929 -14.1929 -14.1240 -14.1240 -1.5040 -1.5040 4.0486 4.0486 6.3095 6.3095 7.0820 7.0820 11.0584 11.0584 11.1175 11.1175 11.3645 11.3645 11.5395 11.5395 k = 0.5000 0.2887 0.2041 ( 1694 PWs) bands (ev): -34.5981 -34.5981 -15.5943 -15.5943 -14.1929 -14.1929 -14.1240 -14.1240 -1.5040 -1.5040 4.0486 4.0486 6.3095 6.3095 7.0820 7.0820 11.0584 11.0584 11.1175 11.1175 11.3645 11.3645 11.5395 11.5395 k = 0.4960 0.2863 0.2173 ( 1694 PWs) bands (ev): -34.5981 -34.5981 -15.5943 -15.5943 -14.1929 -14.1929 -14.1240 -14.1240 -1.5042 -1.5042 4.0503 4.0503 6.3092 6.3092 7.0815 7.0815 11.0541 11.0541 11.1137 11.1137 11.3623 11.3623 11.5514 11.5514 k = 0.4919 0.2840 0.2305 ( 1700 PWs) bands (ev): -34.5981 -34.5981 -15.5943 -15.5943 -14.1929 -14.1929 -14.1243 -14.1243 -1.5046 -1.5046 4.0556 4.0556 6.3083 6.3083 7.0800 7.0800 11.0397 11.0397 11.1059 11.1059 11.3560 11.3560 11.5845 11.5845 k = 0.4879 0.2817 0.2436 ( 1702 PWs) bands (ev): -34.5981 -34.5981 -15.5944 -15.5944 -14.1928 -14.1928 -14.1246 -14.1246 -1.5053 -1.5053 4.0645 4.0645 6.3069 6.3069 7.0775 7.0775 11.0146 11.0146 11.0992 11.0992 11.3466 11.3466 11.6335 11.6335 k = 0.4839 0.2794 0.2568 ( 1704 PWs) bands (ev): -34.5981 -34.5981 -15.5945 -15.5945 -14.1927 -14.1927 -14.1251 -14.1251 -1.5063 -1.5063 4.0768 4.0768 6.3048 6.3048 7.0741 7.0741 10.9816 10.9816 11.0948 11.0948 11.3346 11.3346 11.6935 11.6935 k = 0.4798 0.2770 0.2700 ( 1705 PWs) bands (ev): -34.5981 -34.5981 -15.5947 -15.5947 -14.1925 -14.1925 -14.1257 -14.1257 -1.5076 -1.5076 4.0926 4.0926 6.3020 6.3020 7.0700 7.0700 10.9445 10.9445 11.0918 11.0918 11.3203 11.3203 11.7612 11.7612 k = 0.4758 0.2747 0.2831 ( 1708 PWs) bands (ev): -34.5980 -34.5980 -15.5949 -15.5949 -14.1924 -14.1924 -14.1265 -14.1265 -1.5091 -1.5091 4.1118 4.1118 6.2983 6.2983 7.0655 7.0655 10.9053 10.9053 11.0896 11.0896 11.3044 11.3044 11.8342 11.8342 k = 0.4718 0.2724 0.2963 ( 1712 PWs) bands (ev): -34.5980 -34.5980 -15.5951 -15.5951 -14.1922 -14.1922 -14.1274 -14.1274 -1.5108 -1.5108 4.1343 4.1343 6.2937 6.2937 7.0606 7.0606 10.8651 10.8651 11.0877 11.0877 11.2876 11.2876 11.9107 11.9107 k = 0.4677 0.2701 0.3095 ( 1715 PWs) bands (ev): -34.5980 -34.5980 -15.5953 -15.5953 -14.1919 -14.1919 -14.1283 -14.1283 -1.5128 -1.5128 4.1601 4.1601 6.2880 6.2880 7.0556 7.0556 10.8241 10.8241 11.0860 11.0860 11.2706 11.2706 11.9892 11.9892 k = 0.4637 0.2677 0.3226 ( 1709 PWs) bands (ev): -34.5979 -34.5979 -15.5956 -15.5956 -14.1917 -14.1917 -14.1295 -14.1295 -1.5150 -1.5150 4.1890 4.1890 6.2812 6.2812 7.0508 7.0508 10.7819 10.7819 11.0847 11.0847 11.2545 11.2545 12.0682 12.0682 k = 0.4597 0.2654 0.3358 ( 1705 PWs) bands (ev): -34.5978 -34.5978 -15.5958 -15.5958 -14.1914 -14.1914 -14.1307 -14.1307 -1.5173 -1.5173 4.2211 4.2211 6.2731 6.2731 7.0464 7.0464 10.7382 10.7382 11.0839 11.0839 11.2403 11.2403 12.1462 12.1462 k = 0.4556 0.2631 0.3490 ( 1707 PWs) bands (ev): -34.5977 -34.5977 -15.5961 -15.5961 -14.1911 -14.1911 -14.1319 -14.1319 -1.5199 -1.5199 4.2560 4.2560 6.2637 6.2637 7.0427 7.0427 10.6923 10.6923 11.0836 11.0836 11.2287 11.2287 12.2214 12.2214 k = 0.4516 0.2607 0.3622 ( 1709 PWs) bands (ev): -34.5977 -34.5977 -15.5965 -15.5965 -14.1908 -14.1908 -14.1333 -14.1333 -1.5227 -1.5227 4.2938 4.2938 6.2528 6.2528 7.0400 7.0400 10.6438 10.6438 11.0842 11.0842 11.2205 11.2205 12.2915 12.2915 k = 0.4476 0.2584 0.3753 ( 1708 PWs) bands (ev): -34.5976 -34.5976 -15.5968 -15.5968 -14.1905 -14.1905 -14.1348 -14.1348 -1.5256 -1.5256 4.3343 4.3343 6.2405 6.2405 7.0383 7.0383 10.5923 10.5923 11.0859 11.0859 11.2163 11.2163 12.3542 12.3542 k = 0.4435 0.2561 0.3885 ( 1706 PWs) bands (ev): -34.5975 -34.5975 -15.5972 -15.5972 -14.1901 -14.1901 -14.1363 -14.1363 -1.5287 -1.5287 4.3772 4.3772 6.2267 6.2267 7.0380 7.0380 10.5377 10.5377 11.0889 11.0889 11.2164 11.2164 12.4065 12.4065 k = 0.4395 0.2538 0.4017 ( 1711 PWs) bands (ev): -34.5974 -34.5974 -15.5976 -15.5976 -14.1897 -14.1897 -14.1378 -14.1378 -1.5319 -1.5319 4.4224 4.4224 6.2116 6.2116 7.0391 7.0391 10.4800 10.4800 11.0933 11.0933 11.2211 11.2211 12.4455 12.4455 k = 0.4355 0.2514 0.4148 ( 1709 PWs) bands (ev): -34.5973 -34.5973 -15.5979 -15.5979 -14.1893 -14.1893 -14.1394 -14.1394 -1.5353 -1.5353 4.4697 4.4697 6.1952 6.1952 7.0418 7.0418 10.4194 10.4194 11.0991 11.0991 11.2304 11.2304 12.4687 12.4687 k = 0.4315 0.2491 0.4280 ( 1708 PWs) bands (ev): -34.5972 -34.5972 -15.5983 -15.5983 -14.1890 -14.1890 -14.1410 -14.1410 -1.5387 -1.5387 4.5189 4.5189 6.1777 6.1777 7.0462 7.0462 10.3564 10.3564 11.1062 11.1062 11.2443 11.2443 12.4749 12.4749 k = 0.4274 0.2468 0.4412 ( 1706 PWs) bands (ev): -34.5971 -34.5971 -15.5987 -15.5987 -14.1886 -14.1886 -14.1426 -14.1426 -1.5423 -1.5423 4.5695 4.5695 6.1594 6.1594 7.0522 7.0522 10.2914 10.2914 11.1146 11.1146 11.2630 11.2630 12.4646 12.4646 k = 0.4234 0.2444 0.4543 ( 1704 PWs) bands (ev): -34.5970 -34.5970 -15.5991 -15.5991 -14.1882 -14.1882 -14.1442 -14.1442 -1.5459 -1.5459 4.6214 4.6214 6.1406 6.1406 7.0598 7.0598 10.2249 10.2249 11.1242 11.1242 11.2861 11.2861 12.4398 12.4398 k = 0.4194 0.2421 0.4675 ( 1704 PWs) bands (ev): -34.5969 -34.5969 -15.5995 -15.5995 -14.1878 -14.1878 -14.1457 -14.1457 -1.5497 -1.5497 4.6742 4.6742 6.1216 6.1216 7.0691 7.0691 10.1575 10.1575 11.1350 11.1350 11.3135 11.3135 12.4033 12.4033 k = 0.4153 0.2398 0.4807 ( 1704 PWs) bands (ev): -34.5968 -34.5968 -15.5999 -15.5999 -14.1875 -14.1875 -14.1472 -14.1472 -1.5536 -1.5536 4.7274 4.7274 6.1028 6.1028 7.0799 7.0799 10.0895 10.0895 11.1470 11.1470 11.3448 11.3448 12.3582 12.3582 k = 0.4113 0.2375 0.4938 ( 1704 PWs) bands (ev): -34.5967 -34.5967 -15.6003 -15.6003 -14.1871 -14.1871 -14.1487 -14.1487 -1.5575 -1.5575 4.7806 4.7806 6.0847 6.0847 7.0923 7.0923 10.0215 10.0215 11.1601 11.1601 11.3797 11.3797 12.3070 12.3070 k = 0.4073 0.2351 0.5070 ( 1706 PWs) bands (ev): -34.5967 -34.5967 -15.6006 -15.6006 -14.1868 -14.1868 -14.1501 -14.1501 -1.5616 -1.5616 4.8332 4.8332 6.0678 6.0678 7.1061 7.1061 9.9539 9.9539 11.1746 11.1746 11.4179 11.4179 12.2520 12.2520 k = 0.4032 0.2328 0.5202 ( 1702 PWs) bands (ev): -34.5966 -34.5966 -15.6010 -15.6010 -14.1866 -14.1866 -14.1514 -14.1514 -1.5658 -1.5658 4.8845 4.8845 6.0528 6.0528 7.1214 7.1214 9.8873 9.8873 11.1903 11.1903 11.4588 11.4588 12.1949 12.1949 k = 0.3992 0.2305 0.5334 ( 1702 PWs) bands (ev): -34.5965 -34.5965 -15.6013 -15.6013 -14.1863 -14.1863 -14.1525 -14.1525 -1.5702 -1.5702 4.9339 4.9339 6.0403 6.0403 7.1379 7.1379 9.8218 9.8218 11.2073 11.2073 11.5022 11.5022 12.1371 12.1371 k = 0.3952 0.2281 0.5465 ( 1698 PWs) bands (ev): -34.5964 -34.5964 -15.6016 -15.6016 -14.1861 -14.1861 -14.1536 -14.1536 -1.5746 -1.5746 4.9805 4.9805 6.0311 6.0311 7.1557 7.1557 9.7580 9.7580 11.2256 11.2256 11.5474 11.5474 12.0797 12.0797 k = 0.3911 0.2258 0.5597 ( 1699 PWs) bands (ev): -34.5963 -34.5963 -15.6019 -15.6019 -14.1860 -14.1860 -14.1545 -14.1545 -1.5793 -1.5793 5.0236 5.0236 6.0261 6.0261 7.1747 7.1747 9.6960 9.6960 11.2450 11.2450 11.5939 11.5939 12.0240 12.0240 k = 0.3871 0.2235 0.5729 ( 1698 PWs) bands (ev): -34.5963 -34.5963 -15.6021 -15.6021 -14.1859 -14.1859 -14.1553 -14.1553 -1.5841 -1.5841 5.0621 5.0621 6.0260 6.0260 7.1948 7.1948 9.6361 9.6361 11.2655 11.2655 11.6407 11.6407 11.9712 11.9712 k = 0.3831 0.2212 0.5860 ( 1696 PWs) bands (ev): -34.5962 -34.5962 -15.6024 -15.6024 -14.1859 -14.1859 -14.1559 -14.1559 -1.5892 -1.5892 5.0954 5.0954 6.0317 6.0317 7.2160 7.2160 9.5784 9.5784 11.2869 11.2869 11.6860 11.6860 11.9237 11.9237 k = 0.3790 0.2188 0.5992 ( 1700 PWs) bands (ev): -34.5962 -34.5962 -15.6025 -15.6025 -14.1859 -14.1859 -14.1564 -14.1564 -1.5946 -1.5946 5.1228 5.1228 6.0436 6.0436 7.2382 7.2382 9.5232 9.5232 11.3090 11.3090 11.7245 11.7245 11.8867 11.8867 k = 0.3750 0.2165 0.6124 ( 1710 PWs) bands (ev): -34.5962 -34.5962 -15.6027 -15.6027 -14.1859 -14.1859 -14.1567 -14.1567 -1.6003 -1.6003 5.1440 5.1440 6.0622 6.0622 7.2615 7.2615 9.4705 9.4705 11.3316 11.3316 11.7421 11.7421 11.8746 11.8746 k = 0.6250-0.0722 0.4082 ( 1710 PWs) bands (ev): -34.5962 -34.5962 -15.6027 -15.6027 -14.1859 -14.1859 -14.1567 -14.1567 -1.6003 -1.6003 5.1440 5.1440 6.0622 6.0622 7.2615 7.2615 9.4705 9.4705 11.3316 11.3316 11.7421 11.7421 11.8746 11.8746 k = 0.6181-0.0842 0.4082 ( 1696 PWs) bands (ev): -34.5961 -34.5961 -15.6029 -15.6029 -14.1860 -14.1860 -14.1571 -14.1571 -1.6105 -1.6105 5.1725 5.1725 6.1049 6.1049 7.3035 7.3035 9.3832 9.3832 11.3699 11.3699 11.7427 11.7427 11.8843 11.8843 k = 0.6111-0.0962 0.4082 ( 1696 PWs) bands (ev): -34.5960 -34.5960 -15.6031 -15.6031 -14.1861 -14.1861 -14.1575 -14.1575 -1.6212 -1.6212 5.1958 5.1958 6.1575 6.1575 7.3478 7.3478 9.2986 9.2986 11.4066 11.4066 11.7415 11.7415 11.8895 11.8895 k = 0.6042-0.1083 0.4082 ( 1692 PWs) bands (ev): -34.5960 -34.5960 -15.6032 -15.6032 -14.1863 -14.1863 -14.1577 -14.1577 -1.6322 -1.6322 5.2141 5.2141 6.2194 6.2194 7.3941 7.3941 9.2166 9.2166 11.4414 11.4414 11.7385 11.7385 11.8861 11.8861 k = 0.5972-0.1203 0.4082 ( 1692 PWs) bands (ev): -34.5959 -34.5959 -15.6034 -15.6034 -14.1865 -14.1865 -14.1578 -14.1578 -1.6434 -1.6434 5.2277 5.2277 6.2895 6.2895 7.4420 7.4420 9.1372 9.1372 11.4742 11.4742 11.7325 11.7325 11.8529 11.8529 k = 0.5903-0.1323 0.4082 ( 1692 PWs) bands (ev): -34.5959 -34.5959 -15.6035 -15.6035 -14.1868 -14.1868 -14.1578 -14.1578 -1.6545 -1.6545 5.2374 5.2374 6.3664 6.3664 7.4914 7.4914 9.0603 9.0603 11.5045 11.5045 11.7136 11.7136 11.7794 11.7794 k = 0.5833-0.1443 0.4082 ( 1692 PWs) bands (ev): -34.5959 -34.5959 -15.6036 -15.6036 -14.1871 -14.1871 -14.1578 -14.1578 -1.6655 -1.6655 5.2438 5.2438 6.4488 6.4488 7.5419 7.5419 8.9858 8.9858 11.5303 11.5303 11.6482 11.6482 11.7449 11.7449 k = 0.5764-0.1564 0.4082 ( 1692 PWs) bands (ev): -34.5959 -34.5959 -15.6037 -15.6037 -14.1874 -14.1874 -14.1577 -14.1577 -1.6761 -1.6761 5.2476 5.2476 6.5350 6.5350 7.5932 7.5932 8.9136 8.9136 11.5291 11.5291 11.5860 11.5860 11.7334 11.7334 k = 0.5694-0.1684 0.4082 ( 1706 PWs) bands (ev): -34.5959 -34.5959 -15.6038 -15.6038 -14.1877 -14.1877 -14.1575 -14.1575 -1.6863 -1.6863 5.2496 5.2496 6.6236 6.6236 7.6448 7.6448 8.8437 8.8437 11.4558 11.4558 11.5945 11.5945 11.7216 11.7216 k = 0.5625-0.1804 0.4082 ( 1706 PWs) bands (ev): -34.5959 -34.5959 -15.6039 -15.6039 -14.1880 -14.1880 -14.1573 -14.1573 -1.6958 -1.6958 5.2502 5.2502 6.7129 6.7129 7.6964 7.6964 8.7758 8.7758 11.3736 11.3736 11.6135 11.6135 11.6999 11.6999 k = 0.5556-0.1925 0.4082 ( 1706 PWs) bands (ev): -34.5959 -34.5959 -15.6040 -15.6040 -14.1883 -14.1883 -14.1571 -14.1571 -1.7046 -1.7046 5.2498 5.2498 6.8012 6.8012 7.7476 7.7476 8.7099 8.7099 11.2959 11.2959 11.6267 11.6267 11.6633 11.6633 k = 0.5486-0.2045 0.4082 ( 1702 PWs) bands (ev): -34.5958 -34.5958 -15.6040 -15.6040 -14.1886 -14.1886 -14.1569 -14.1569 -1.7126 -1.7126 5.2488 5.2488 6.8869 6.8869 7.7980 7.7980 8.6461 8.6461 11.2246 11.2246 11.5946 11.5946 11.6560 11.6560 k = 0.5417-0.2165 0.4082 ( 1702 PWs) bands (ev): -34.5958 -34.5958 -15.6041 -15.6041 -14.1889 -14.1889 -14.1567 -14.1567 -1.7197 -1.7197 5.2475 5.2475 6.9681 6.9681 7.8471 7.8471 8.5846 8.5846 11.1607 11.1607 11.5366 11.5366 11.6675 11.6675 k = 0.5347-0.2285 0.4082 ( 1702 PWs) bands (ev): -34.5958 -34.5958 -15.6041 -15.6041 -14.1892 -14.1892 -14.1565 -14.1565 -1.7259 -1.7259 5.2460 5.2460 7.0426 7.0426 7.8944 7.8944 8.5256 8.5256 11.1049 11.1049 11.4785 11.4785 11.6776 11.6776 k = 0.5278-0.2406 0.4082 ( 1706 PWs) bands (ev): -34.5958 -34.5958 -15.6041 -15.6041 -14.1894 -14.1894 -14.1563 -14.1563 -1.7311 -1.7311 5.2447 5.2447 7.1082 7.1082 7.9392 7.9392 8.4700 8.4700 11.0580 11.0580 11.4258 11.4258 11.6852 11.6852 k = 0.5208-0.2526 0.4082 ( 1706 PWs) bands (ev): -34.5958 -34.5958 -15.6042 -15.6042 -14.1895 -14.1895 -14.1562 -14.1562 -1.7351 -1.7351 5.2435 5.2435 7.1627 7.1627 7.9805 7.9805 8.4193 8.4193 11.0205 11.0205 11.3817 11.3817 11.6902 11.6902 k = 0.5139-0.2646 0.4082 ( 1712 PWs) bands (ev): -34.5958 -34.5958 -15.6042 -15.6042 -14.1897 -14.1897 -14.1561 -14.1561 -1.7380 -1.7380 5.2426 5.2426 7.2037 7.2037 8.0160 8.0160 8.3762 8.3762 10.9932 10.9932 11.3486 11.3486 11.6932 11.6932 k = 0.5069-0.2766 0.4082 ( 1712 PWs) bands (ev): -34.5958 -34.5958 -15.6042 -15.6042 -14.1897 -14.1897 -14.1560 -14.1560 -1.7398 -1.7398 5.2420 5.2420 7.2292 7.2292 8.0417 8.0417 8.3457 8.3457 10.9766 10.9766 11.3281 11.3281 11.6948 11.6948 k = 0.5000-0.2887 0.4082 ( 1724 PWs) bands (ev): -34.5959 -34.5959 -15.6042 -15.6042 -14.1898 -14.1898 -14.1560 -14.1560 -1.7405 -1.7405 5.2418 5.2418 7.2379 7.2379 8.0514 8.0514 8.3343 8.3343 10.9710 10.9710 11.3212 11.3212 11.6953 11.6953 Writing output data file YBi.save init_run : 0.20s CPU 0.53s WALL ( 1 calls) electrons : 76.47s CPU 77.52s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.05s WALL ( 1 calls) potinit : 0.03s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 76.47s CPU 77.51s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.03s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.02s WALL ( 1 calls) newd : 0.04s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.01s WALL ( 337 calls) cegterg : 70.50s CPU 71.29s WALL ( 559 calls) Called by sum_band: Called by *egterg: h_psi : 52.49s CPU 56.73s WALL ( 9199 calls) s_psi : 1.63s CPU 1.71s WALL ( 9199 calls) g_psi : 0.06s CPU 0.08s WALL ( 8303 calls) cdiaghg : 12.88s CPU 12.88s WALL ( 8640 calls) cegterg:over : 2.16s CPU 2.14s WALL ( 8303 calls) cegterg:upda : 0.63s CPU 0.64s WALL ( 8303 calls) cegterg:last : 0.51s CPU 0.54s WALL ( 1855 calls) Called by h_psi: h_psi:vloc : 50.06s CPU 54.14s WALL ( 9199 calls) h_psi:vnl : 2.41s CPU 2.53s WALL ( 9199 calls) add_vuspsi : 1.12s CPU 1.24s WALL ( 9199 calls) General routines calbec : 1.28s CPU 1.28s WALL ( 9199 calls) fft : 0.02s CPU 0.05s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 48.29s CPU 51.83s WALL ( 524292 calls) interpolate : 0.01s CPU 0.01s WALL ( 4 calls) davcio : 0.01s CPU 0.04s WALL ( 674 calls) Parallel routines fft_scatter : 31.94s CPU 33.23s WALL ( 524315 calls) PWSCF : 1m26.11s CPU 1m29.69s WALL This run was terminated on: 14:27:47 17Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=