Program PWSCF v.5.4.0 starts on 12Feb2017 at 2:48: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./MgCuSb.save/ file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 30 8 1404 664 102 Max 51 31 9 1408 680 107 Sum 1801 1111 313 50629 24213 3767 bravais-lattice index = 14 lattice parameter (alat) = 8.2366 a.u. unit-cell volume = 395.1158 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.236571 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sb 5.00 121.76000 Sb( 1.00) Mg 10.00 24.30500 Mg( 1.00) Cu 11.00 63.54600 Cu( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 345 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028986 k( 2) = ( 0.0098039 -0.0056603 0.0080049), wk = 0.0028986 k( 3) = ( 0.0196078 -0.0113206 0.0160097), wk = 0.0028986 k( 4) = ( 0.0294118 -0.0169809 0.0240146), wk = 0.0028986 k( 5) = ( 0.0392157 -0.0226412 0.0320195), wk = 0.0028986 k( 6) = ( 0.0490196 -0.0283015 0.0400243), wk = 0.0028986 k( 7) = ( 0.0588235 -0.0339618 0.0480292), wk = 0.0028986 k( 8) = ( 0.0686275 -0.0396221 0.0560341), wk = 0.0028986 k( 9) = ( 0.0784314 -0.0452824 0.0640389), wk = 0.0028986 k( 10) = ( 0.0882353 -0.0509427 0.0720438), wk = 0.0028986 k( 11) = ( 0.0980392 -0.0566030 0.0800487), wk = 0.0028986 k( 12) = ( 0.1078431 -0.0622633 0.0880536), wk = 0.0028986 k( 13) = ( 0.1176471 -0.0679236 0.0960584), wk = 0.0028986 k( 14) = ( 0.1274510 -0.0735839 0.1040633), wk = 0.0028986 k( 15) = ( 0.1372549 -0.0792442 0.1120682), wk = 0.0028986 k( 16) = ( 0.1470588 -0.0849044 0.1200730), wk = 0.0028986 k( 17) = ( 0.1568627 -0.0905648 0.1280779), wk = 0.0028986 k( 18) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0028986 k( 19) = ( 0.1764706 -0.1018853 0.1440876), wk = 0.0028986 k( 20) = ( 0.1862745 -0.1075456 0.1520925), wk = 0.0028986 k( 21) = ( 0.1960784 -0.1132059 0.1600974), wk = 0.0028986 k( 22) = ( 0.2058823 -0.1188662 0.1681022), wk = 0.0028986 k( 23) = ( 0.2156863 -0.1245265 0.1761071), wk = 0.0028986 k( 24) = ( 0.2254902 -0.1301868 0.1841120), wk = 0.0028986 k( 25) = ( 0.2352941 -0.1358471 0.1921168), wk = 0.0028986 k( 26) = ( 0.2450980 -0.1415074 0.2001217), wk = 0.0028986 k( 27) = ( 0.2549020 -0.1471677 0.2081266), wk = 0.0028986 k( 28) = ( 0.2647059 -0.1528280 0.2161314), wk = 0.0028986 k( 29) = ( 0.2745098 -0.1584883 0.2241363), wk = 0.0028986 k( 30) = ( 0.2843137 -0.1641486 0.2321412), wk = 0.0028986 k( 31) = ( 0.2941177 -0.1698089 0.2401461), wk = 0.0028986 k( 32) = ( 0.3039216 -0.1754692 0.2481509), wk = 0.0028986 k( 33) = ( 0.3137255 -0.1811295 0.2561558), wk = 0.0028986 k( 34) = ( 0.3235294 -0.1867898 0.2641607), wk = 0.0028986 k( 35) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0028986 k( 36) = ( 0.3431373 -0.1981104 0.2801704), wk = 0.0028986 k( 37) = ( 0.3529412 -0.2037707 0.2881753), wk = 0.0028986 k( 38) = ( 0.3627451 -0.2094310 0.2961801), wk = 0.0028986 k( 39) = ( 0.3725490 -0.2150913 0.3041850), wk = 0.0028986 k( 40) = ( 0.3823529 -0.2207516 0.3121899), wk = 0.0028986 k( 41) = ( 0.3921569 -0.2264119 0.3201947), wk = 0.0028986 k( 42) = ( 0.4019608 -0.2320722 0.3281996), wk = 0.0028986 k( 43) = ( 0.4117647 -0.2377325 0.3362045), wk = 0.0028986 k( 44) = ( 0.4215686 -0.2433928 0.3442093), wk = 0.0028986 k( 45) = ( 0.4313726 -0.2490531 0.3522142), wk = 0.0028986 k( 46) = ( 0.4411765 -0.2547134 0.3602191), wk = 0.0028986 k( 47) = ( 0.4509804 -0.2603736 0.3682239), wk = 0.0028986 k( 48) = ( 0.4607843 -0.2660339 0.3762288), wk = 0.0028986 k( 49) = ( 0.4705882 -0.2716942 0.3842337), wk = 0.0028986 k( 50) = ( 0.4803922 -0.2773545 0.3922386), wk = 0.0028986 k( 51) = ( 0.4901961 -0.2830148 0.4002434), wk = 0.0028986 k( 52) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028986 k( 53) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028986 k( 54) = ( 0.5000000 -0.2775723 0.4160992), wk = 0.0028986 k( 55) = ( 0.5000000 -0.2664694 0.4239501), wk = 0.0028986 k( 56) = ( 0.5000000 -0.2553665 0.4318011), wk = 0.0028986 k( 57) = ( 0.5000000 -0.2442636 0.4396520), wk = 0.0028986 k( 58) = ( 0.5000000 -0.2331607 0.4475029), wk = 0.0028986 k( 59) = ( 0.5000000 -0.2220578 0.4553539), wk = 0.0028986 k( 60) = ( 0.5000000 -0.2109549 0.4632048), wk = 0.0028986 k( 61) = ( 0.5000000 -0.1998520 0.4710557), wk = 0.0028986 k( 62) = ( 0.5000000 -0.1887491 0.4789066), wk = 0.0028986 k( 63) = ( 0.5000000 -0.1776462 0.4867576), wk = 0.0028986 k( 64) = ( 0.5000000 -0.1665433 0.4946085), wk = 0.0028986 k( 65) = ( 0.5000000 -0.1554405 0.5024594), wk = 0.0028986 k( 66) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0028986 k( 67) = ( 0.5000000 -0.1332347 0.5181613), wk = 0.0028986 k( 68) = ( 0.5000000 -0.1221318 0.5260122), wk = 0.0028986 k( 69) = ( 0.5000000 -0.1110289 0.5338631), wk = 0.0028986 k( 70) = ( 0.5000000 -0.0999260 0.5417141), wk = 0.0028986 k( 71) = ( 0.5000000 -0.0888231 0.5495650), wk = 0.0028986 k( 72) = ( 0.5000000 -0.0777202 0.5574159), wk = 0.0028986 k( 73) = ( 0.5000000 -0.0666173 0.5652669), wk = 0.0028986 k( 74) = ( 0.5000000 -0.0555144 0.5731178), wk = 0.0028986 k( 75) = ( 0.5000000 -0.0444116 0.5809687), wk = 0.0028986 k( 76) = ( 0.5000000 -0.0333087 0.5888197), wk = 0.0028986 k( 77) = ( 0.5000000 -0.0222058 0.5966706), wk = 0.0028986 k( 78) = ( 0.5000000 -0.0111029 0.6045215), wk = 0.0028986 k( 79) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0028986 k( 80) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0028986 k( 81) = ( 0.4934211 0.0113951 0.6123724), wk = 0.0028986 k( 82) = ( 0.4868421 0.0227901 0.6123724), wk = 0.0028986 k( 83) = ( 0.4802632 0.0341852 0.6123724), wk = 0.0028986 k( 84) = ( 0.4736842 0.0455803 0.6123724), wk = 0.0028986 k( 85) = ( 0.4671053 0.0569754 0.6123724), wk = 0.0028986 k( 86) = ( 0.4605263 0.0683704 0.6123724), wk = 0.0028986 k( 87) = ( 0.4539474 0.0797655 0.6123724), wk = 0.0028986 k( 88) = ( 0.4473684 0.0911606 0.6123724), wk = 0.0028986 k( 89) = ( 0.4407895 0.1025556 0.6123724), wk = 0.0028986 k( 90) = ( 0.4342105 0.1139507 0.6123724), wk = 0.0028986 k( 91) = ( 0.4276316 0.1253458 0.6123724), wk = 0.0028986 k( 92) = ( 0.4210526 0.1367409 0.6123724), wk = 0.0028986 k( 93) = ( 0.4144737 0.1481359 0.6123724), wk = 0.0028986 k( 94) = ( 0.4078947 0.1595310 0.6123724), wk = 0.0028986 k( 95) = ( 0.4013158 0.1709261 0.6123724), wk = 0.0028986 k( 96) = ( 0.3947368 0.1823211 0.6123724), wk = 0.0028986 k( 97) = ( 0.3881579 0.1937162 0.6123724), wk = 0.0028986 k( 98) = ( 0.3815789 0.2051113 0.6123724), wk = 0.0028986 k( 99) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028986 k( 100) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028986 k( 101) = ( 0.3681818 0.2125699 0.6012384), wk = 0.0028986 k( 102) = ( 0.3613636 0.2086334 0.5901043), wk = 0.0028986 k( 103) = ( 0.3545454 0.2046969 0.5789703), wk = 0.0028986 k( 104) = ( 0.3477273 0.2007604 0.5678363), wk = 0.0028986 k( 105) = ( 0.3409091 0.1968240 0.5567022), wk = 0.0028986 k( 106) = ( 0.3340909 0.1928875 0.5455682), wk = 0.0028986 k( 107) = ( 0.3272727 0.1889510 0.5344341), wk = 0.0028986 k( 108) = ( 0.3204546 0.1850145 0.5233001), wk = 0.0028986 k( 109) = ( 0.3136364 0.1810780 0.5121660), wk = 0.0028986 k( 110) = ( 0.3068182 0.1771416 0.5010320), wk = 0.0028986 k( 111) = ( 0.3000000 0.1732051 0.4898979), wk = 0.0028986 k( 112) = ( 0.2931818 0.1692686 0.4787639), wk = 0.0028986 k( 113) = ( 0.2863636 0.1653321 0.4676299), wk = 0.0028986 k( 114) = ( 0.2795454 0.1613956 0.4564958), wk = 0.0028986 k( 115) = ( 0.2727273 0.1574592 0.4453618), wk = 0.0028986 k( 116) = ( 0.2659091 0.1535227 0.4342277), wk = 0.0028986 k( 117) = ( 0.2590909 0.1495862 0.4230937), wk = 0.0028986 k( 118) = ( 0.2522727 0.1456497 0.4119596), wk = 0.0028986 k( 119) = ( 0.2454545 0.1417133 0.4008256), wk = 0.0028986 k( 120) = ( 0.2386364 0.1377768 0.3896916), wk = 0.0028986 k( 121) = ( 0.2318182 0.1338403 0.3785575), wk = 0.0028986 k( 122) = ( 0.2250000 0.1299038 0.3674235), wk = 0.0028986 k( 123) = ( 0.2181818 0.1259673 0.3562894), wk = 0.0028986 k( 124) = ( 0.2113636 0.1220309 0.3451554), wk = 0.0028986 k( 125) = ( 0.2045454 0.1180944 0.3340213), wk = 0.0028986 k( 126) = ( 0.1977273 0.1141579 0.3228873), wk = 0.0028986 k( 127) = ( 0.1909091 0.1102214 0.3117532), wk = 0.0028986 k( 128) = ( 0.1840909 0.1062849 0.3006192), wk = 0.0028986 k( 129) = ( 0.1772727 0.1023485 0.2894851), wk = 0.0028986 k( 130) = ( 0.1704546 0.0984120 0.2783511), wk = 0.0028986 k( 131) = ( 0.1636364 0.0944755 0.2672171), wk = 0.0028986 k( 132) = ( 0.1568182 0.0905390 0.2560830), wk = 0.0028986 k( 133) = ( 0.1500000 0.0866025 0.2449490), wk = 0.0028986 k( 134) = ( 0.1431818 0.0826661 0.2338149), wk = 0.0028986 k( 135) = ( 0.1363636 0.0787296 0.2226809), wk = 0.0028986 k( 136) = ( 0.1295455 0.0747931 0.2115468), wk = 0.0028986 k( 137) = ( 0.1227273 0.0708566 0.2004128), wk = 0.0028986 k( 138) = ( 0.1159091 0.0669201 0.1892788), wk = 0.0028986 k( 139) = ( 0.1090909 0.0629837 0.1781447), wk = 0.0028986 k( 140) = ( 0.1022727 0.0590472 0.1670107), wk = 0.0028986 k( 141) = ( 0.0954545 0.0551107 0.1558766), wk = 0.0028986 k( 142) = ( 0.0886364 0.0511742 0.1447426), wk = 0.0028986 k( 143) = ( 0.0818182 0.0472377 0.1336085), wk = 0.0028986 k( 144) = ( 0.0750000 0.0433013 0.1224745), wk = 0.0028986 k( 145) = ( 0.0681818 0.0393648 0.1113404), wk = 0.0028986 k( 146) = ( 0.0613636 0.0354283 0.1002064), wk = 0.0028986 k( 147) = ( 0.0545455 0.0314918 0.0890724), wk = 0.0028986 k( 148) = ( 0.0477273 0.0275554 0.0779383), wk = 0.0028986 k( 149) = ( 0.0409091 0.0236189 0.0668043), wk = 0.0028986 k( 150) = ( 0.0340909 0.0196824 0.0556702), wk = 0.0028986 k( 151) = ( 0.0272727 0.0157459 0.0445362), wk = 0.0028986 k( 152) = ( 0.0204545 0.0118094 0.0334021), wk = 0.0028986 k( 153) = ( 0.0136364 0.0078730 0.0222681), wk = 0.0028986 k( 154) = ( 0.0068182 0.0039365 0.0111340), wk = 0.0028986 k( 155) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028986 k( 156) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028986 k( 157) = ( 0.0111111 0.0064150 0.0045361), wk = 0.0028986 k( 158) = ( 0.0222222 0.0128300 0.0090722), wk = 0.0028986 k( 159) = ( 0.0333333 0.0192450 0.0136083), wk = 0.0028986 k( 160) = ( 0.0444444 0.0256600 0.0181444), wk = 0.0028986 k( 161) = ( 0.0555556 0.0320750 0.0226805), wk = 0.0028986 k( 162) = ( 0.0666667 0.0384900 0.0272166), wk = 0.0028986 k( 163) = ( 0.0777778 0.0449050 0.0317526), wk = 0.0028986 k( 164) = ( 0.0888889 0.0513200 0.0362887), wk = 0.0028986 k( 165) = ( 0.1000000 0.0577350 0.0408248), wk = 0.0028986 k( 166) = ( 0.1111111 0.0641500 0.0453609), wk = 0.0028986 k( 167) = ( 0.1222222 0.0705650 0.0498970), wk = 0.0028986 k( 168) = ( 0.1333333 0.0769800 0.0544331), wk = 0.0028986 k( 169) = ( 0.1444444 0.0833950 0.0589692), wk = 0.0028986 k( 170) = ( 0.1555556 0.0898100 0.0635053), wk = 0.0028986 k( 171) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0028986 k( 172) = ( 0.1777778 0.1026400 0.0725775), wk = 0.0028986 k( 173) = ( 0.1888889 0.1090551 0.0771136), wk = 0.0028986 k( 174) = ( 0.2000000 0.1154701 0.0816497), wk = 0.0028986 k( 175) = ( 0.2111111 0.1218851 0.0861857), wk = 0.0028986 k( 176) = ( 0.2222222 0.1283001 0.0907218), wk = 0.0028986 k( 177) = ( 0.2333333 0.1347151 0.0952579), wk = 0.0028986 k( 178) = ( 0.2444444 0.1411301 0.0997940), wk = 0.0028986 k( 179) = ( 0.2555556 0.1475451 0.1043301), wk = 0.0028986 k( 180) = ( 0.2666667 0.1539601 0.1088662), wk = 0.0028986 k( 181) = ( 0.2777778 0.1603751 0.1134023), wk = 0.0028986 k( 182) = ( 0.2888889 0.1667901 0.1179384), wk = 0.0028986 k( 183) = ( 0.3000000 0.1732051 0.1224745), wk = 0.0028986 k( 184) = ( 0.3111111 0.1796201 0.1270106), wk = 0.0028986 k( 185) = ( 0.3222222 0.1860351 0.1315467), wk = 0.0028986 k( 186) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0028986 k( 187) = ( 0.3444444 0.1988651 0.1406189), wk = 0.0028986 k( 188) = ( 0.3555556 0.2052801 0.1451549), wk = 0.0028986 k( 189) = ( 0.3666667 0.2116951 0.1496910), wk = 0.0028986 k( 190) = ( 0.3777778 0.2181101 0.1542271), wk = 0.0028986 k( 191) = ( 0.3888889 0.2245251 0.1587632), wk = 0.0028986 k( 192) = ( 0.4000000 0.2309401 0.1632993), wk = 0.0028986 k( 193) = ( 0.4111111 0.2373551 0.1678354), wk = 0.0028986 k( 194) = ( 0.4222222 0.2437701 0.1723715), wk = 0.0028986 k( 195) = ( 0.4333333 0.2501851 0.1769076), wk = 0.0028986 k( 196) = ( 0.4444444 0.2566001 0.1814437), wk = 0.0028986 k( 197) = ( 0.4555556 0.2630151 0.1859798), wk = 0.0028986 k( 198) = ( 0.4666667 0.2694301 0.1905159), wk = 0.0028986 k( 199) = ( 0.4777778 0.2758451 0.1950520), wk = 0.0028986 k( 200) = ( 0.4888889 0.2822601 0.1995881), wk = 0.0028986 k( 201) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028986 k( 202) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028986 k( 203) = ( 0.5039062 0.2773988 0.2105030), wk = 0.0028986 k( 204) = ( 0.5078125 0.2661224 0.2168819), wk = 0.0028986 k( 205) = ( 0.5117188 0.2548460 0.2232608), wk = 0.0028986 k( 206) = ( 0.5156250 0.2435696 0.2296397), wk = 0.0028986 k( 207) = ( 0.5195312 0.2322933 0.2360185), wk = 0.0028986 k( 208) = ( 0.5234375 0.2210169 0.2423974), wk = 0.0028986 k( 209) = ( 0.5273438 0.2097405 0.2487763), wk = 0.0028986 k( 210) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0028986 k( 211) = ( 0.5351562 0.1871878 0.2615341), wk = 0.0028986 k( 212) = ( 0.5390625 0.1759114 0.2679129), wk = 0.0028986 k( 213) = ( 0.5429688 0.1646350 0.2742918), wk = 0.0028986 k( 214) = ( 0.5468750 0.1533587 0.2806707), wk = 0.0028986 k( 215) = ( 0.5507812 0.1420823 0.2870496), wk = 0.0028986 k( 216) = ( 0.5546875 0.1308059 0.2934285), wk = 0.0028986 k( 217) = ( 0.5585938 0.1195295 0.2998073), wk = 0.0028986 k( 218) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0028986 k( 219) = ( 0.5664062 0.0969768 0.3125651), wk = 0.0028986 k( 220) = ( 0.5703125 0.0857004 0.3189440), wk = 0.0028986 k( 221) = ( 0.5742188 0.0744241 0.3253229), wk = 0.0028986 k( 222) = ( 0.5781250 0.0631477 0.3317017), wk = 0.0028986 k( 223) = ( 0.5820312 0.0518713 0.3380806), wk = 0.0028986 k( 224) = ( 0.5859375 0.0405949 0.3444595), wk = 0.0028986 k( 225) = ( 0.5898438 0.0293186 0.3508384), wk = 0.0028986 k( 226) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0028986 k( 227) = ( 0.5976562 0.0067658 0.3635961), wk = 0.0028986 k( 228) = ( 0.6015625 -0.0045105 0.3699750), wk = 0.0028986 k( 229) = ( 0.6054688 -0.0157869 0.3763539), wk = 0.0028986 k( 230) = ( 0.6093750 -0.0270633 0.3827328), wk = 0.0028986 k( 231) = ( 0.6132812 -0.0383397 0.3891117), wk = 0.0028986 k( 232) = ( 0.6171875 -0.0496160 0.3954905), wk = 0.0028986 k( 233) = ( 0.6210938 -0.0608924 0.4018694), wk = 0.0028986 k( 234) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028986 k( 235) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028986 k( 236) = ( 0.6184211 -0.0683704 0.4189917), wk = 0.0028986 k( 237) = ( 0.6118421 -0.0645721 0.4297350), wk = 0.0028986 k( 238) = ( 0.6052632 -0.0607737 0.4404784), wk = 0.0028986 k( 239) = ( 0.5986842 -0.0569754 0.4512218), wk = 0.0028986 k( 240) = ( 0.5921053 -0.0531770 0.4619652), wk = 0.0028986 k( 241) = ( 0.5855263 -0.0493786 0.4727085), wk = 0.0028986 k( 242) = ( 0.5789474 -0.0455803 0.4834519), wk = 0.0028986 k( 243) = ( 0.5723684 -0.0417819 0.4941953), wk = 0.0028986 k( 244) = ( 0.5657895 -0.0379836 0.5049387), wk = 0.0028986 k( 245) = ( 0.5592105 -0.0341852 0.5156820), wk = 0.0028986 k( 246) = ( 0.5526316 -0.0303869 0.5264254), wk = 0.0028986 k( 247) = ( 0.5460526 -0.0265885 0.5371688), wk = 0.0028986 k( 248) = ( 0.5394737 -0.0227901 0.5479122), wk = 0.0028986 k( 249) = ( 0.5328947 -0.0189918 0.5586556), wk = 0.0028986 k( 250) = ( 0.5263158 -0.0151934 0.5693989), wk = 0.0028986 k( 251) = ( 0.5197368 -0.0113951 0.5801423), wk = 0.0028986 k( 252) = ( 0.5131579 -0.0075967 0.5908857), wk = 0.0028986 k( 253) = ( 0.5065789 -0.0037984 0.6016291), wk = 0.0028986 k( 254) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0028986 k( 255) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0028986 k( 256) = ( 0.5000000 0.0078020 0.6013387), wk = 0.0028986 k( 257) = ( 0.5000000 0.0156041 0.5903050), wk = 0.0028986 k( 258) = ( 0.5000000 0.0234061 0.5792712), wk = 0.0028986 k( 259) = ( 0.5000000 0.0312081 0.5682375), wk = 0.0028986 k( 260) = ( 0.5000000 0.0390101 0.5572038), wk = 0.0028986 k( 261) = ( 0.5000000 0.0468122 0.5461700), wk = 0.0028986 k( 262) = ( 0.5000000 0.0546142 0.5351363), wk = 0.0028986 k( 263) = ( 0.5000000 0.0624162 0.5241025), wk = 0.0028986 k( 264) = ( 0.5000000 0.0702183 0.5130688), wk = 0.0028986 k( 265) = ( 0.5000000 0.0780203 0.5020351), wk = 0.0028986 k( 266) = ( 0.5000000 0.0858223 0.4910013), wk = 0.0028986 k( 267) = ( 0.5000000 0.0936244 0.4799676), wk = 0.0028986 k( 268) = ( 0.5000000 0.1014264 0.4689338), wk = 0.0028986 k( 269) = ( 0.5000000 0.1092284 0.4579001), wk = 0.0028986 k( 270) = ( 0.5000000 0.1170305 0.4468664), wk = 0.0028986 k( 271) = ( 0.5000000 0.1248325 0.4358326), wk = 0.0028986 k( 272) = ( 0.5000000 0.1326345 0.4247989), wk = 0.0028986 k( 273) = ( 0.5000000 0.1404366 0.4137652), wk = 0.0028986 k( 274) = ( 0.5000000 0.1482386 0.4027314), wk = 0.0028986 k( 275) = ( 0.5000000 0.1560406 0.3916977), wk = 0.0028986 k( 276) = ( 0.5000000 0.1638426 0.3806639), wk = 0.0028986 k( 277) = ( 0.5000000 0.1716447 0.3696302), wk = 0.0028986 k( 278) = ( 0.5000000 0.1794467 0.3585965), wk = 0.0028986 k( 279) = ( 0.5000000 0.1872487 0.3475627), wk = 0.0028986 k( 280) = ( 0.5000000 0.1950508 0.3365290), wk = 0.0028986 k( 281) = ( 0.5000000 0.2028528 0.3254953), wk = 0.0028986 k( 282) = ( 0.5000000 0.2106548 0.3144615), wk = 0.0028986 k( 283) = ( 0.5000000 0.2184569 0.3034278), wk = 0.0028986 k( 284) = ( 0.5000000 0.2262589 0.2923940), wk = 0.0028986 k( 285) = ( 0.5000000 0.2340609 0.2813603), wk = 0.0028986 k( 286) = ( 0.5000000 0.2418630 0.2703266), wk = 0.0028986 k( 287) = ( 0.5000000 0.2496650 0.2592928), wk = 0.0028986 k( 288) = ( 0.5000000 0.2574670 0.2482591), wk = 0.0028986 k( 289) = ( 0.5000000 0.2652690 0.2372254), wk = 0.0028986 k( 290) = ( 0.5000000 0.2730711 0.2261916), wk = 0.0028986 k( 291) = ( 0.5000000 0.2808731 0.2151579), wk = 0.0028986 k( 292) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028986 k( 293) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028986 k( 294) = ( 0.4960938 0.2864199 0.2168819), wk = 0.0028986 k( 295) = ( 0.4921875 0.2841646 0.2296397), wk = 0.0028986 k( 296) = ( 0.4882812 0.2819093 0.2423974), wk = 0.0028986 k( 297) = ( 0.4843750 0.2796540 0.2551552), wk = 0.0028986 k( 298) = ( 0.4804688 0.2773988 0.2679129), wk = 0.0028986 k( 299) = ( 0.4765625 0.2751435 0.2806707), wk = 0.0028986 k( 300) = ( 0.4726562 0.2728882 0.2934285), wk = 0.0028986 k( 301) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0028986 k( 302) = ( 0.4648438 0.2683777 0.3189440), wk = 0.0028986 k( 303) = ( 0.4609375 0.2661224 0.3317017), wk = 0.0028986 k( 304) = ( 0.4570312 0.2638671 0.3444595), wk = 0.0028986 k( 305) = ( 0.4531250 0.2616118 0.3572173), wk = 0.0028986 k( 306) = ( 0.4492188 0.2593566 0.3699750), wk = 0.0028986 k( 307) = ( 0.4453125 0.2571013 0.3827328), wk = 0.0028986 k( 308) = ( 0.4414062 0.2548460 0.3954905), wk = 0.0028986 k( 309) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0028986 k( 310) = ( 0.4335938 0.2503355 0.4210060), wk = 0.0028986 k( 311) = ( 0.4296875 0.2480802 0.4337638), wk = 0.0028986 k( 312) = ( 0.4257812 0.2458249 0.4465216), wk = 0.0028986 k( 313) = ( 0.4218750 0.2435696 0.4592793), wk = 0.0028986 k( 314) = ( 0.4179688 0.2413144 0.4720371), wk = 0.0028986 k( 315) = ( 0.4140625 0.2390591 0.4847948), wk = 0.0028986 k( 316) = ( 0.4101562 0.2368038 0.4975526), wk = 0.0028986 k( 317) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0028986 k( 318) = ( 0.4023438 0.2322933 0.5230681), wk = 0.0028986 k( 319) = ( 0.3984375 0.2300380 0.5358259), wk = 0.0028986 k( 320) = ( 0.3945312 0.2277827 0.5485836), wk = 0.0028986 k( 321) = ( 0.3906250 0.2255274 0.5613414), wk = 0.0028986 k( 322) = ( 0.3867188 0.2232722 0.5740992), wk = 0.0028986 k( 323) = ( 0.3828125 0.2210169 0.5868569), wk = 0.0028986 k( 324) = ( 0.3789062 0.2187616 0.5996147), wk = 0.0028986 k( 325) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028986 k( 326) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028986 k( 327) = ( 0.6184211 -0.0835638 0.4082483), wk = 0.0028986 k( 328) = ( 0.6118421 -0.0949589 0.4082483), wk = 0.0028986 k( 329) = ( 0.6052632 -0.1063540 0.4082483), wk = 0.0028986 k( 330) = ( 0.5986842 -0.1177491 0.4082483), wk = 0.0028986 k( 331) = ( 0.5921053 -0.1291441 0.4082483), wk = 0.0028986 k( 332) = ( 0.5855263 -0.1405392 0.4082483), wk = 0.0028986 k( 333) = ( 0.5789474 -0.1519343 0.4082483), wk = 0.0028986 k( 334) = ( 0.5723684 -0.1633294 0.4082483), wk = 0.0028986 k( 335) = ( 0.5657895 -0.1747244 0.4082483), wk = 0.0028986 k( 336) = ( 0.5592105 -0.1861195 0.4082483), wk = 0.0028986 k( 337) = ( 0.5526316 -0.1975146 0.4082483), wk = 0.0028986 k( 338) = ( 0.5460526 -0.2089096 0.4082483), wk = 0.0028986 k( 339) = ( 0.5394737 -0.2203047 0.4082483), wk = 0.0028986 k( 340) = ( 0.5328947 -0.2316998 0.4082483), wk = 0.0028986 k( 341) = ( 0.5263158 -0.2430948 0.4082483), wk = 0.0028986 k( 342) = ( 0.5197368 -0.2544899 0.4082483), wk = 0.0028986 k( 343) = ( 0.5131579 -0.2658850 0.4082483), wk = 0.0028986 k( 344) = ( 0.5065789 -0.2772801 0.4082483), wk = 0.0028986 k( 345) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028986 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028986 k( 2) = ( 0.0098039 -0.0000000 0.0098039), wk = 0.0028986 k( 3) = ( 0.0196078 -0.0000000 0.0196078), wk = 0.0028986 k( 4) = ( 0.0294118 0.0000000 0.0294118), wk = 0.0028986 k( 5) = ( 0.0392157 -0.0000000 0.0392157), wk = 0.0028986 k( 6) = ( 0.0490196 -0.0000000 0.0490196), wk = 0.0028986 k( 7) = ( 0.0588235 -0.0000000 0.0588235), wk = 0.0028986 k( 8) = ( 0.0686275 -0.0000000 0.0686275), wk = 0.0028986 k( 9) = ( 0.0784314 -0.0000000 0.0784314), wk = 0.0028986 k( 10) = ( 0.0882353 -0.0000000 0.0882353), wk = 0.0028986 k( 11) = ( 0.0980392 -0.0000000 0.0980392), wk = 0.0028986 k( 12) = ( 0.1078431 0.0000000 0.1078431), wk = 0.0028986 k( 13) = ( 0.1176471 -0.0000000 0.1176471), wk = 0.0028986 k( 14) = ( 0.1274510 -0.0000000 0.1274510), wk = 0.0028986 k( 15) = ( 0.1372549 -0.0000000 0.1372549), wk = 0.0028986 k( 16) = ( 0.1470588 -0.0000000 0.1470588), wk = 0.0028986 k( 17) = ( 0.1568627 -0.0000000 0.1568627), wk = 0.0028986 k( 18) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0028986 k( 19) = ( 0.1764706 -0.0000000 0.1764706), wk = 0.0028986 k( 20) = ( 0.1862745 -0.0000000 0.1862745), wk = 0.0028986 k( 21) = ( 0.1960784 -0.0000000 0.1960784), wk = 0.0028986 k( 22) = ( 0.2058823 0.0000000 0.2058823), wk = 0.0028986 k( 23) = ( 0.2156863 0.0000000 0.2156863), wk = 0.0028986 k( 24) = ( 0.2254902 -0.0000000 0.2254902), wk = 0.0028986 k( 25) = ( 0.2352941 -0.0000000 0.2352941), wk = 0.0028986 k( 26) = ( 0.2450980 -0.0000000 0.2450980), wk = 0.0028986 k( 27) = ( 0.2549020 -0.0000000 0.2549020), wk = 0.0028986 k( 28) = ( 0.2647059 -0.0000000 0.2647059), wk = 0.0028986 k( 29) = ( 0.2745098 -0.0000000 0.2745098), wk = 0.0028986 k( 30) = ( 0.2843137 -0.0000000 0.2843137), wk = 0.0028986 k( 31) = ( 0.2941177 -0.0000000 0.2941177), wk = 0.0028986 k( 32) = ( 0.3039216 -0.0000000 0.3039216), wk = 0.0028986 k( 33) = ( 0.3137255 -0.0000000 0.3137255), wk = 0.0028986 k( 34) = ( 0.3235294 -0.0000000 0.3235294), wk = 0.0028986 k( 35) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0028986 k( 36) = ( 0.3431373 -0.0000000 0.3431373), wk = 0.0028986 k( 37) = ( 0.3529412 -0.0000000 0.3529412), wk = 0.0028986 k( 38) = ( 0.3627451 -0.0000000 0.3627451), wk = 0.0028986 k( 39) = ( 0.3725490 -0.0000000 0.3725490), wk = 0.0028986 k( 40) = ( 0.3823529 -0.0000000 0.3823529), wk = 0.0028986 k( 41) = ( 0.3921569 -0.0000000 0.3921569), wk = 0.0028986 k( 42) = ( 0.4019608 -0.0000000 0.4019608), wk = 0.0028986 k( 43) = ( 0.4117647 -0.0000000 0.4117647), wk = 0.0028986 k( 44) = ( 0.4215686 0.0000000 0.4215686), wk = 0.0028986 k( 45) = ( 0.4313726 -0.0000000 0.4313725), wk = 0.0028986 k( 46) = ( 0.4411765 0.0000000 0.4411765), wk = 0.0028986 k( 47) = ( 0.4509804 0.0000000 0.4509804), wk = 0.0028986 k( 48) = ( 0.4607843 0.0000000 0.4607843), wk = 0.0028986 k( 49) = ( 0.4705882 -0.0000000 0.4705882), wk = 0.0028986 k( 50) = ( 0.4803922 0.0000000 0.4803922), wk = 0.0028986 k( 51) = ( 0.4901961 -0.0000000 0.4901961), wk = 0.0028986 k( 52) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028986 k( 53) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028986 k( 54) = ( 0.5000000 0.0096154 0.5096154), wk = 0.0028986 k( 55) = ( 0.5000000 0.0192308 0.5192308), wk = 0.0028986 k( 56) = ( 0.5000000 0.0288461 0.5288462), wk = 0.0028986 k( 57) = ( 0.5000000 0.0384615 0.5384615), wk = 0.0028986 k( 58) = ( 0.5000000 0.0480769 0.5480769), wk = 0.0028986 k( 59) = ( 0.5000000 0.0576923 0.5576923), wk = 0.0028986 k( 60) = ( 0.5000000 0.0673077 0.5673077), wk = 0.0028986 k( 61) = ( 0.5000000 0.0769231 0.5769231), wk = 0.0028986 k( 62) = ( 0.5000000 0.0865385 0.5865385), wk = 0.0028986 k( 63) = ( 0.5000000 0.0961538 0.5961538), wk = 0.0028986 k( 64) = ( 0.5000000 0.1057692 0.6057692), wk = 0.0028986 k( 65) = ( 0.5000000 0.1153846 0.6153846), wk = 0.0028986 k( 66) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0028986 k( 67) = ( 0.5000000 0.1346154 0.6346154), wk = 0.0028986 k( 68) = ( 0.5000000 0.1442308 0.6442308), wk = 0.0028986 k( 69) = ( 0.5000000 0.1538461 0.6538462), wk = 0.0028986 k( 70) = ( 0.5000000 0.1634615 0.6634615), wk = 0.0028986 k( 71) = ( 0.5000000 0.1730769 0.6730769), wk = 0.0028986 k( 72) = ( 0.5000000 0.1826923 0.6826923), wk = 0.0028986 k( 73) = ( 0.5000000 0.1923077 0.6923077), wk = 0.0028986 k( 74) = ( 0.5000000 0.2019231 0.7019231), wk = 0.0028986 k( 75) = ( 0.5000000 0.2115385 0.7115385), wk = 0.0028986 k( 76) = ( 0.5000000 0.2211538 0.7211538), wk = 0.0028986 k( 77) = ( 0.5000000 0.2307692 0.7307692), wk = 0.0028986 k( 78) = ( 0.5000000 0.2403846 0.7403846), wk = 0.0028986 k( 79) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028986 k( 80) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028986 k( 81) = ( 0.4934211 0.2565789 0.7500000), wk = 0.0028986 k( 82) = ( 0.4868421 0.2631579 0.7500000), wk = 0.0028986 k( 83) = ( 0.4802632 0.2697368 0.7500000), wk = 0.0028986 k( 84) = ( 0.4736842 0.2763158 0.7500000), wk = 0.0028986 k( 85) = ( 0.4671053 0.2828947 0.7500000), wk = 0.0028986 k( 86) = ( 0.4605263 0.2894737 0.7500000), wk = 0.0028986 k( 87) = ( 0.4539474 0.2960526 0.7500000), wk = 0.0028986 k( 88) = ( 0.4473684 0.3026316 0.7500000), wk = 0.0028986 k( 89) = ( 0.4407895 0.3092105 0.7500000), wk = 0.0028986 k( 90) = ( 0.4342105 0.3157895 0.7500000), wk = 0.0028986 k( 91) = ( 0.4276316 0.3223684 0.7500000), wk = 0.0028986 k( 92) = ( 0.4210526 0.3289474 0.7500000), wk = 0.0028986 k( 93) = ( 0.4144737 0.3355263 0.7500000), wk = 0.0028986 k( 94) = ( 0.4078947 0.3421053 0.7500000), wk = 0.0028986 k( 95) = ( 0.4013158 0.3486842 0.7500000), wk = 0.0028986 k( 96) = ( 0.3947368 0.3552632 0.7500000), wk = 0.0028986 k( 97) = ( 0.3881579 0.3618421 0.7500000), wk = 0.0028986 k( 98) = ( 0.3815789 0.3684211 0.7500000), wk = 0.0028986 k( 99) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028986 k( 100) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028986 k( 101) = ( 0.3681818 0.3681818 0.7363636), wk = 0.0028986 k( 102) = ( 0.3613636 0.3613636 0.7227273), wk = 0.0028986 k( 103) = ( 0.3545454 0.3545454 0.7090909), wk = 0.0028986 k( 104) = ( 0.3477273 0.3477273 0.6954545), wk = 0.0028986 k( 105) = ( 0.3409091 0.3409091 0.6818182), wk = 0.0028986 k( 106) = ( 0.3340909 0.3340909 0.6681818), wk = 0.0028986 k( 107) = ( 0.3272727 0.3272727 0.6545454), wk = 0.0028986 k( 108) = ( 0.3204546 0.3204546 0.6409091), wk = 0.0028986 k( 109) = ( 0.3136364 0.3136364 0.6272727), wk = 0.0028986 k( 110) = ( 0.3068182 0.3068182 0.6136364), wk = 0.0028986 k( 111) = ( 0.3000000 0.3000000 0.6000000), wk = 0.0028986 k( 112) = ( 0.2931818 0.2931818 0.5863636), wk = 0.0028986 k( 113) = ( 0.2863636 0.2863636 0.5727273), wk = 0.0028986 k( 114) = ( 0.2795454 0.2795454 0.5590909), wk = 0.0028986 k( 115) = ( 0.2727273 0.2727273 0.5454545), wk = 0.0028986 k( 116) = ( 0.2659091 0.2659091 0.5318182), wk = 0.0028986 k( 117) = ( 0.2590909 0.2590909 0.5181818), wk = 0.0028986 k( 118) = ( 0.2522727 0.2522727 0.5045454), wk = 0.0028986 k( 119) = ( 0.2454545 0.2454545 0.4909091), wk = 0.0028986 k( 120) = ( 0.2386364 0.2386364 0.4772727), wk = 0.0028986 k( 121) = ( 0.2318182 0.2318182 0.4636364), wk = 0.0028986 k( 122) = ( 0.2250000 0.2250000 0.4500000), wk = 0.0028986 k( 123) = ( 0.2181818 0.2181818 0.4363636), wk = 0.0028986 k( 124) = ( 0.2113636 0.2113636 0.4227273), wk = 0.0028986 k( 125) = ( 0.2045454 0.2045454 0.4090909), wk = 0.0028986 k( 126) = ( 0.1977273 0.1977273 0.3954546), wk = 0.0028986 k( 127) = ( 0.1909091 0.1909091 0.3818182), wk = 0.0028986 k( 128) = ( 0.1840909 0.1840909 0.3681818), wk = 0.0028986 k( 129) = ( 0.1772727 0.1772727 0.3545454), wk = 0.0028986 k( 130) = ( 0.1704546 0.1704546 0.3409091), wk = 0.0028986 k( 131) = ( 0.1636364 0.1636364 0.3272727), wk = 0.0028986 k( 132) = ( 0.1568182 0.1568182 0.3136364), wk = 0.0028986 k( 133) = ( 0.1500000 0.1500000 0.3000000), wk = 0.0028986 k( 134) = ( 0.1431818 0.1431818 0.2863636), wk = 0.0028986 k( 135) = ( 0.1363636 0.1363636 0.2727273), wk = 0.0028986 k( 136) = ( 0.1295455 0.1295455 0.2590909), wk = 0.0028986 k( 137) = ( 0.1227273 0.1227273 0.2454545), wk = 0.0028986 k( 138) = ( 0.1159091 0.1159091 0.2318182), wk = 0.0028986 k( 139) = ( 0.1090909 0.1090909 0.2181818), wk = 0.0028986 k( 140) = ( 0.1022727 0.1022727 0.2045454), wk = 0.0028986 k( 141) = ( 0.0954545 0.0954545 0.1909091), wk = 0.0028986 k( 142) = ( 0.0886364 0.0886364 0.1772727), wk = 0.0028986 k( 143) = ( 0.0818182 0.0818182 0.1636364), wk = 0.0028986 k( 144) = ( 0.0750000 0.0750000 0.1500000), wk = 0.0028986 k( 145) = ( 0.0681818 0.0681818 0.1363636), wk = 0.0028986 k( 146) = ( 0.0613636 0.0613636 0.1227273), wk = 0.0028986 k( 147) = ( 0.0545455 0.0545455 0.1090909), wk = 0.0028986 k( 148) = ( 0.0477273 0.0477273 0.0954545), wk = 0.0028986 k( 149) = ( 0.0409091 0.0409091 0.0818182), wk = 0.0028986 k( 150) = ( 0.0340909 0.0340909 0.0681818), wk = 0.0028986 k( 151) = ( 0.0272727 0.0272727 0.0545455), wk = 0.0028986 k( 152) = ( 0.0204545 0.0204545 0.0409091), wk = 0.0028986 k( 153) = ( 0.0136364 0.0136364 0.0272727), wk = 0.0028986 k( 154) = ( 0.0068182 0.0068182 0.0136364), wk = 0.0028986 k( 155) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028986 k( 156) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028986 k( 157) = ( 0.0111111 0.0111111 0.0111111), wk = 0.0028986 k( 158) = ( 0.0222222 0.0222222 0.0222222), wk = 0.0028986 k( 159) = ( 0.0333333 0.0333333 0.0333333), wk = 0.0028986 k( 160) = ( 0.0444444 0.0444444 0.0444444), wk = 0.0028986 k( 161) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0028986 k( 162) = ( 0.0666667 0.0666667 0.0666667), wk = 0.0028986 k( 163) = ( 0.0777778 0.0777778 0.0777778), wk = 0.0028986 k( 164) = ( 0.0888889 0.0888889 0.0888889), wk = 0.0028986 k( 165) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0028986 k( 166) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0028986 k( 167) = ( 0.1222222 0.1222222 0.1222222), wk = 0.0028986 k( 168) = ( 0.1333333 0.1333333 0.1333333), wk = 0.0028986 k( 169) = ( 0.1444444 0.1444444 0.1444444), wk = 0.0028986 k( 170) = ( 0.1555556 0.1555556 0.1555556), wk = 0.0028986 k( 171) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0028986 k( 172) = ( 0.1777778 0.1777778 0.1777778), wk = 0.0028986 k( 173) = ( 0.1888889 0.1888889 0.1888889), wk = 0.0028986 k( 174) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0028986 k( 175) = ( 0.2111111 0.2111111 0.2111111), wk = 0.0028986 k( 176) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0028986 k( 177) = ( 0.2333333 0.2333333 0.2333333), wk = 0.0028986 k( 178) = ( 0.2444444 0.2444444 0.2444444), wk = 0.0028986 k( 179) = ( 0.2555556 0.2555556 0.2555556), wk = 0.0028986 k( 180) = ( 0.2666667 0.2666667 0.2666667), wk = 0.0028986 k( 181) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0028986 k( 182) = ( 0.2888889 0.2888889 0.2888889), wk = 0.0028986 k( 183) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0028986 k( 184) = ( 0.3111111 0.3111111 0.3111111), wk = 0.0028986 k( 185) = ( 0.3222222 0.3222222 0.3222222), wk = 0.0028986 k( 186) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0028986 k( 187) = ( 0.3444444 0.3444444 0.3444444), wk = 0.0028986 k( 188) = ( 0.3555556 0.3555556 0.3555556), wk = 0.0028986 k( 189) = ( 0.3666667 0.3666667 0.3666667), wk = 0.0028986 k( 190) = ( 0.3777778 0.3777778 0.3777778), wk = 0.0028986 k( 191) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0028986 k( 192) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0028986 k( 193) = ( 0.4111111 0.4111111 0.4111111), wk = 0.0028986 k( 194) = ( 0.4222222 0.4222222 0.4222222), wk = 0.0028986 k( 195) = ( 0.4333333 0.4333333 0.4333333), wk = 0.0028986 k( 196) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0028986 k( 197) = ( 0.4555556 0.4555556 0.4555556), wk = 0.0028986 k( 198) = ( 0.4666667 0.4666667 0.4666667), wk = 0.0028986 k( 199) = ( 0.4777778 0.4777778 0.4777778), wk = 0.0028986 k( 200) = ( 0.4888889 0.4888889 0.4888889), wk = 0.0028986 k( 201) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028986 k( 202) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028986 k( 203) = ( 0.5039062 0.4921875 0.5039062), wk = 0.0028986 k( 204) = ( 0.5078125 0.4843750 0.5078125), wk = 0.0028986 k( 205) = ( 0.5117188 0.4765625 0.5117188), wk = 0.0028986 k( 206) = ( 0.5156250 0.4687500 0.5156250), wk = 0.0028986 k( 207) = ( 0.5195312 0.4609375 0.5195312), wk = 0.0028986 k( 208) = ( 0.5234375 0.4531250 0.5234375), wk = 0.0028986 k( 209) = ( 0.5273438 0.4453125 0.5273438), wk = 0.0028986 k( 210) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0028986 k( 211) = ( 0.5351562 0.4296875 0.5351562), wk = 0.0028986 k( 212) = ( 0.5390625 0.4218750 0.5390625), wk = 0.0028986 k( 213) = ( 0.5429688 0.4140625 0.5429688), wk = 0.0028986 k( 214) = ( 0.5468750 0.4062500 0.5468750), wk = 0.0028986 k( 215) = ( 0.5507812 0.3984375 0.5507812), wk = 0.0028986 k( 216) = ( 0.5546875 0.3906250 0.5546875), wk = 0.0028986 k( 217) = ( 0.5585938 0.3828125 0.5585938), wk = 0.0028986 k( 218) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0028986 k( 219) = ( 0.5664062 0.3671875 0.5664062), wk = 0.0028986 k( 220) = ( 0.5703125 0.3593750 0.5703125), wk = 0.0028986 k( 221) = ( 0.5742188 0.3515625 0.5742188), wk = 0.0028986 k( 222) = ( 0.5781250 0.3437500 0.5781250), wk = 0.0028986 k( 223) = ( 0.5820312 0.3359375 0.5820312), wk = 0.0028986 k( 224) = ( 0.5859375 0.3281250 0.5859375), wk = 0.0028986 k( 225) = ( 0.5898438 0.3203125 0.5898438), wk = 0.0028986 k( 226) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0028986 k( 227) = ( 0.5976562 0.3046875 0.5976562), wk = 0.0028986 k( 228) = ( 0.6015625 0.2968750 0.6015625), wk = 0.0028986 k( 229) = ( 0.6054688 0.2890625 0.6054688), wk = 0.0028986 k( 230) = ( 0.6093750 0.2812500 0.6093750), wk = 0.0028986 k( 231) = ( 0.6132812 0.2734375 0.6132812), wk = 0.0028986 k( 232) = ( 0.6171875 0.2656250 0.6171875), wk = 0.0028986 k( 233) = ( 0.6210938 0.2578125 0.6210938), wk = 0.0028986 k( 234) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028986 k( 235) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028986 k( 236) = ( 0.6184211 0.2500000 0.6315789), wk = 0.0028986 k( 237) = ( 0.6118421 0.2500000 0.6381579), wk = 0.0028986 k( 238) = ( 0.6052632 0.2500000 0.6447368), wk = 0.0028986 k( 239) = ( 0.5986842 0.2500000 0.6513158), wk = 0.0028986 k( 240) = ( 0.5921053 0.2500000 0.6578947), wk = 0.0028986 k( 241) = ( 0.5855263 0.2500000 0.6644737), wk = 0.0028986 k( 242) = ( 0.5789474 0.2500000 0.6710526), wk = 0.0028986 k( 243) = ( 0.5723684 0.2500000 0.6776316), wk = 0.0028986 k( 244) = ( 0.5657895 0.2500000 0.6842105), wk = 0.0028986 k( 245) = ( 0.5592105 0.2500000 0.6907895), wk = 0.0028986 k( 246) = ( 0.5526316 0.2500000 0.6973684), wk = 0.0028986 k( 247) = ( 0.5460526 0.2500000 0.7039474), wk = 0.0028986 k( 248) = ( 0.5394737 0.2500000 0.7105263), wk = 0.0028986 k( 249) = ( 0.5328947 0.2500000 0.7171053), wk = 0.0028986 k( 250) = ( 0.5263158 0.2500000 0.7236842), wk = 0.0028986 k( 251) = ( 0.5197368 0.2500000 0.7302632), wk = 0.0028986 k( 252) = ( 0.5131579 0.2500000 0.7368421), wk = 0.0028986 k( 253) = ( 0.5065789 0.2500000 0.7434210), wk = 0.0028986 k( 254) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028986 k( 255) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028986 k( 256) = ( 0.5000000 0.2567568 0.7432432), wk = 0.0028986 k( 257) = ( 0.5000000 0.2635135 0.7364865), wk = 0.0028986 k( 258) = ( 0.5000000 0.2702703 0.7297297), wk = 0.0028986 k( 259) = ( 0.5000000 0.2770270 0.7229730), wk = 0.0028986 k( 260) = ( 0.5000000 0.2837838 0.7162162), wk = 0.0028986 k( 261) = ( 0.5000000 0.2905405 0.7094595), wk = 0.0028986 k( 262) = ( 0.5000000 0.2972973 0.7027027), wk = 0.0028986 k( 263) = ( 0.5000000 0.3040541 0.6959459), wk = 0.0028986 k( 264) = ( 0.5000000 0.3108108 0.6891892), wk = 0.0028986 k( 265) = ( 0.5000000 0.3175676 0.6824324), wk = 0.0028986 k( 266) = ( 0.5000000 0.3243243 0.6756757), wk = 0.0028986 k( 267) = ( 0.5000000 0.3310811 0.6689189), wk = 0.0028986 k( 268) = ( 0.5000000 0.3378378 0.6621622), wk = 0.0028986 k( 269) = ( 0.5000000 0.3445946 0.6554054), wk = 0.0028986 k( 270) = ( 0.5000000 0.3513514 0.6486487), wk = 0.0028986 k( 271) = ( 0.5000000 0.3581081 0.6418919), wk = 0.0028986 k( 272) = ( 0.5000000 0.3648649 0.6351351), wk = 0.0028986 k( 273) = ( 0.5000000 0.3716216 0.6283784), wk = 0.0028986 k( 274) = ( 0.5000000 0.3783784 0.6216216), wk = 0.0028986 k( 275) = ( 0.5000000 0.3851351 0.6148649), wk = 0.0028986 k( 276) = ( 0.5000000 0.3918919 0.6081081), wk = 0.0028986 k( 277) = ( 0.5000000 0.3986486 0.6013513), wk = 0.0028986 k( 278) = ( 0.5000000 0.4054054 0.5945946), wk = 0.0028986 k( 279) = ( 0.5000000 0.4121622 0.5878378), wk = 0.0028986 k( 280) = ( 0.5000000 0.4189189 0.5810811), wk = 0.0028986 k( 281) = ( 0.5000000 0.4256757 0.5743243), wk = 0.0028986 k( 282) = ( 0.5000000 0.4324324 0.5675676), wk = 0.0028986 k( 283) = ( 0.5000000 0.4391892 0.5608108), wk = 0.0028986 k( 284) = ( 0.5000000 0.4459459 0.5540540), wk = 0.0028986 k( 285) = ( 0.5000000 0.4527027 0.5472973), wk = 0.0028986 k( 286) = ( 0.5000000 0.4594595 0.5405405), wk = 0.0028986 k( 287) = ( 0.5000000 0.4662162 0.5337838), wk = 0.0028986 k( 288) = ( 0.5000000 0.4729730 0.5270270), wk = 0.0028986 k( 289) = ( 0.5000000 0.4797297 0.5202703), wk = 0.0028986 k( 290) = ( 0.5000000 0.4864865 0.5135135), wk = 0.0028986 k( 291) = ( 0.5000000 0.4932432 0.5067568), wk = 0.0028986 k( 292) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028986 k( 293) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028986 k( 294) = ( 0.4960938 0.4960938 0.5078125), wk = 0.0028986 k( 295) = ( 0.4921875 0.4921875 0.5156250), wk = 0.0028986 k( 296) = ( 0.4882812 0.4882812 0.5234375), wk = 0.0028986 k( 297) = ( 0.4843750 0.4843750 0.5312500), wk = 0.0028986 k( 298) = ( 0.4804688 0.4804688 0.5390625), wk = 0.0028986 k( 299) = ( 0.4765625 0.4765625 0.5468750), wk = 0.0028986 k( 300) = ( 0.4726562 0.4726562 0.5546875), wk = 0.0028986 k( 301) = ( 0.4687500 0.4687500 0.5625000), wk = 0.0028986 k( 302) = ( 0.4648438 0.4648438 0.5703125), wk = 0.0028986 k( 303) = ( 0.4609375 0.4609375 0.5781250), wk = 0.0028986 k( 304) = ( 0.4570312 0.4570313 0.5859375), wk = 0.0028986 k( 305) = ( 0.4531250 0.4531250 0.5937500), wk = 0.0028986 k( 306) = ( 0.4492188 0.4492188 0.6015625), wk = 0.0028986 k( 307) = ( 0.4453125 0.4453125 0.6093750), wk = 0.0028986 k( 308) = ( 0.4414062 0.4414062 0.6171875), wk = 0.0028986 k( 309) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0028986 k( 310) = ( 0.4335938 0.4335938 0.6328125), wk = 0.0028986 k( 311) = ( 0.4296875 0.4296875 0.6406250), wk = 0.0028986 k( 312) = ( 0.4257812 0.4257812 0.6484375), wk = 0.0028986 k( 313) = ( 0.4218750 0.4218750 0.6562500), wk = 0.0028986 k( 314) = ( 0.4179688 0.4179688 0.6640625), wk = 0.0028986 k( 315) = ( 0.4140625 0.4140625 0.6718750), wk = 0.0028986 k( 316) = ( 0.4101562 0.4101562 0.6796875), wk = 0.0028986 k( 317) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0028986 k( 318) = ( 0.4023438 0.4023438 0.6953125), wk = 0.0028986 k( 319) = ( 0.3984375 0.3984375 0.7031250), wk = 0.0028986 k( 320) = ( 0.3945312 0.3945312 0.7109375), wk = 0.0028986 k( 321) = ( 0.3906250 0.3906250 0.7187500), wk = 0.0028986 k( 322) = ( 0.3867188 0.3867188 0.7265625), wk = 0.0028986 k( 323) = ( 0.3828125 0.3828125 0.7343750), wk = 0.0028986 k( 324) = ( 0.3789062 0.3789062 0.7421875), wk = 0.0028986 k( 325) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028986 k( 326) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028986 k( 327) = ( 0.6184211 0.2368421 0.6184210), wk = 0.0028986 k( 328) = ( 0.6118421 0.2236842 0.6118421), wk = 0.0028986 k( 329) = ( 0.6052632 0.2105263 0.6052632), wk = 0.0028986 k( 330) = ( 0.5986842 0.1973684 0.5986842), wk = 0.0028986 k( 331) = ( 0.5921053 0.1842105 0.5921053), wk = 0.0028986 k( 332) = ( 0.5855263 0.1710526 0.5855263), wk = 0.0028986 k( 333) = ( 0.5789474 0.1578947 0.5789474), wk = 0.0028986 k( 334) = ( 0.5723684 0.1447368 0.5723684), wk = 0.0028986 k( 335) = ( 0.5657895 0.1315790 0.5657895), wk = 0.0028986 k( 336) = ( 0.5592105 0.1184210 0.5592105), wk = 0.0028986 k( 337) = ( 0.5526316 0.1052632 0.5526316), wk = 0.0028986 k( 338) = ( 0.5460526 0.0921053 0.5460526), wk = 0.0028986 k( 339) = ( 0.5394737 0.0789474 0.5394737), wk = 0.0028986 k( 340) = ( 0.5328947 0.0657895 0.5328947), wk = 0.0028986 k( 341) = ( 0.5263158 0.0526316 0.5263158), wk = 0.0028986 k( 342) = ( 0.5197368 0.0394737 0.5197368), wk = 0.0028986 k( 343) = ( 0.5131579 0.0263158 0.5131579), wk = 0.0028986 k( 344) = ( 0.5065789 0.0131579 0.5065789), wk = 0.0028986 k( 345) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028986 Dense grid: 50629 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 24213 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 182, 34) NL pseudopotentials 0.11 Mb ( 91, 82) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1408) G-vector shells 0.00 Mb ( 390) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 182, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.09 Mb ( 82, 2, 34) Check: negative/imaginary core charge= -0.000006 0.000000 The potential is recalculated from file : ./MgCuSb.save/charge-density.dat Starting wfc are 36 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.8 secs Computing kpt #: 2 total cpu time spent up to now is 3.1 secs Computing kpt #: 3 total cpu time spent up to now is 3.4 secs Computing kpt #: 4 total cpu time spent up to now is 3.7 secs Computing kpt #: 5 total cpu time spent up to now is 3.9 secs Computing kpt #: 6 total cpu time spent up to now is 4.3 secs Computing kpt #: 7 total cpu time spent up to now is 4.6 secs Computing kpt #: 8 total cpu time spent up to now is 4.9 secs Computing kpt #: 9 total cpu time spent up to now is 5.1 secs Computing kpt #: 10 total cpu time spent up to now is 5.4 secs Computing kpt #: 11 total cpu time spent up to now is 5.7 secs Computing kpt #: 12 total cpu time spent up to now is 6.0 secs Computing kpt #: 13 total cpu time spent up to now is 6.4 secs Computing kpt #: 14 total cpu time spent up to now is 6.7 secs Computing kpt #: 15 total cpu time spent up to now is 7.0 secs Computing kpt #: 16 total cpu time spent up to now is 7.4 secs Computing kpt #: 17 total cpu time spent up to now is 7.7 secs Computing kpt #: 18 total cpu time spent up to now is 8.0 secs Computing kpt #: 19 total cpu time spent up to now is 8.3 secs Computing kpt #: 20 total cpu time spent up to now is 8.6 secs Computing kpt #: 21 total cpu time spent up to now is 9.0 secs Computing kpt #: 22 total cpu time spent up to now is 9.3 secs Computing kpt #: 23 total cpu time spent up to now is 9.6 secs Computing kpt #: 24 total cpu time spent up to now is 10.0 secs Computing kpt #: 25 total cpu time spent up to now is 10.3 secs Computing kpt #: 26 total cpu time spent up to now is 10.6 secs Computing kpt #: 27 total cpu time spent up to now is 11.0 secs Computing kpt #: 28 total cpu time spent up to now is 11.3 secs Computing kpt #: 29 total cpu time spent up to now is 11.6 secs Computing kpt #: 30 total cpu time spent up to now is 12.0 secs Computing kpt #: 31 total cpu time spent up to now is 12.3 secs Computing kpt #: 32 total cpu time spent up to now is 12.6 secs Computing kpt #: 33 total cpu time spent up to now is 13.0 secs Computing kpt #: 34 total cpu time spent up to now is 13.3 secs Computing kpt #: 35 total cpu time spent up to now is 13.7 secs Computing kpt #: 36 total cpu time spent up to now is 14.0 secs Computing kpt #: 37 total cpu time spent up to now is 14.3 secs Computing kpt #: 38 total cpu time spent up to now is 14.6 secs Computing kpt #: 39 total cpu time spent up to now is 15.0 secs Computing kpt #: 40 total cpu time spent up to now is 15.3 secs Computing kpt #: 41 total cpu time spent up to now is 15.6 secs Computing kpt #: 42 total cpu time spent up to now is 16.0 secs Computing kpt #: 43 total cpu time spent up to now is 16.3 secs Computing kpt #: 44 total cpu time spent up to now is 16.6 secs Computing kpt #: 45 total cpu time spent up to now is 16.9 secs Computing kpt #: 46 total cpu time spent up to now is 17.2 secs Computing kpt #: 47 total cpu time spent up to now is 17.6 secs Computing kpt #: 48 total cpu time spent up to now is 17.9 secs Computing kpt #: 49 total cpu time spent up to now is 18.2 secs Computing kpt #: 50 total cpu time spent up to now is 18.5 secs Computing kpt #: 51 total cpu time spent up to now is 18.8 secs Computing kpt #: 52 total cpu time spent up to now is 19.1 secs Computing kpt #: 53 total cpu time spent up to now is 19.4 secs Computing kpt #: 54 total cpu time spent up to now is 19.8 secs Computing kpt #: 55 total cpu time spent up to now is 20.1 secs Computing kpt #: 56 total cpu time spent up to now is 20.4 secs Computing kpt #: 57 total cpu time spent up to now is 20.7 secs Computing kpt #: 58 total cpu time spent up to now is 21.0 secs Computing kpt #: 59 total cpu time spent up to now is 21.4 secs Computing kpt #: 60 total cpu time spent up to now is 21.7 secs Computing kpt #: 61 total cpu time spent up to now is 22.0 secs Computing kpt #: 62 total cpu time spent up to now is 22.3 secs Computing kpt #: 63 total cpu time spent up to now is 22.6 secs Computing kpt #: 64 total cpu time spent up to now is 22.9 secs Computing kpt #: 65 total cpu time spent up to now is 23.2 secs Computing kpt #: 66 total cpu time spent up to now is 23.5 secs Computing kpt #: 67 total cpu time spent up to now is 23.8 secs Computing kpt #: 68 total cpu time spent up to now is 24.2 secs Computing kpt #: 69 total cpu time spent up to now is 24.5 secs Computing kpt #: 70 total cpu time spent up to now is 24.8 secs Computing kpt #: 71 total cpu time spent up to now is 25.1 secs Computing kpt #: 72 total cpu time spent up to now is 25.4 secs Computing kpt #: 73 total cpu time spent up to now is 25.7 secs Computing kpt #: 74 total cpu time spent up to now is 26.0 secs Computing kpt #: 75 total cpu time spent up to now is 26.3 secs Computing kpt #: 76 total cpu time spent up to now is 26.5 secs Computing kpt #: 77 total cpu time spent up to now is 26.8 secs Computing kpt #: 78 total cpu time spent up to now is 27.1 secs Computing kpt #: 79 total cpu time spent up to now is 27.4 secs Computing kpt #: 80 total cpu time spent up to now is 27.6 secs Computing kpt #: 81 total cpu time spent up to now is 27.9 secs Computing kpt #: 82 total cpu time spent up to now is 28.2 secs Computing kpt #: 83 total cpu time spent up to now is 28.5 secs Computing kpt #: 84 total cpu time spent up to now is 28.8 secs Computing kpt #: 85 total cpu time spent up to now is 29.1 secs Computing kpt #: 86 total cpu time spent up to now is 29.4 secs Computing kpt #: 87 total cpu time spent up to now is 29.7 secs Computing kpt #: 88 total cpu time spent up to now is 30.0 secs Computing kpt #: 89 total cpu time spent up to now is 30.3 secs Computing kpt #: 90 total cpu time spent up to now is 30.6 secs Computing kpt #: 91 total cpu time spent up to now is 30.9 secs Computing kpt #: 92 total cpu time spent up to now is 31.2 secs Computing kpt #: 93 total cpu time spent up to now is 31.5 secs Computing kpt #: 94 total cpu time spent up to now is 31.9 secs Computing kpt #: 95 total cpu time spent up to now is 32.2 secs Computing kpt #: 96 total cpu time spent up to now is 32.5 secs Computing kpt #: 97 total cpu time spent up to now is 32.8 secs Computing kpt #: 98 total cpu time spent up to now is 33.2 secs Computing kpt #: 99 total cpu time spent up to now is 33.5 secs Computing kpt #: 100 total cpu time spent up to now is 33.8 secs Computing kpt #: 101 total cpu time spent up to now is 34.1 secs Computing kpt #: 102 total cpu time spent up to now is 34.4 secs Computing kpt #: 103 total cpu time spent up to now is 34.7 secs Computing kpt #: 104 total cpu time spent up to now is 35.0 secs Computing kpt #: 105 total cpu time spent up to now is 35.4 secs Computing kpt #: 106 total cpu time spent up to now is 35.7 secs Computing kpt #: 107 total cpu time spent up to now is 36.0 secs Computing kpt #: 108 total cpu time spent up to now is 36.3 secs Computing kpt #: 109 total cpu time spent up to now is 36.6 secs Computing kpt #: 110 total cpu time spent up to now is 36.9 secs Computing kpt #: 111 total cpu time spent up to now is 37.2 secs Computing kpt #: 112 total cpu time spent up to now is 37.6 secs Computing kpt #: 113 total cpu time spent up to now is 37.9 secs Computing kpt #: 114 total cpu time spent up to now is 38.2 secs Computing kpt #: 115 total cpu time spent up to now is 38.5 secs Computing kpt #: 116 total cpu time spent up to now is 38.8 secs Computing kpt #: 117 total cpu time spent up to now is 39.2 secs Computing kpt #: 118 total cpu time spent up to now is 39.4 secs Computing kpt #: 119 total cpu time spent up to now is 39.8 secs Computing kpt #: 120 total cpu time spent up to now is 40.1 secs Computing kpt #: 121 total cpu time spent up to now is 40.4 secs Computing kpt #: 122 total cpu time spent up to now is 40.6 secs Computing kpt #: 123 total cpu time spent up to now is 40.9 secs Computing kpt #: 124 total cpu time spent up to now is 41.2 secs Computing kpt #: 125 total cpu time spent up to now is 41.5 secs Computing kpt #: 126 total cpu time spent up to now is 41.8 secs Computing kpt #: 127 total cpu time spent up to now is 42.1 secs Computing kpt #: 128 total cpu time spent up to now is 42.4 secs Computing kpt #: 129 total cpu time spent up to now is 42.7 secs Computing kpt #: 130 total cpu time spent up to now is 43.0 secs Computing kpt #: 131 total cpu time spent up to now is 43.3 secs Computing kpt #: 132 total cpu time spent up to now is 43.6 secs Computing kpt #: 133 total cpu time spent up to now is 43.9 secs Computing kpt #: 134 total cpu time spent up to now is 44.1 secs Computing kpt #: 135 total cpu time spent up to now is 44.4 secs Computing kpt #: 136 total cpu time spent up to now is 44.7 secs Computing kpt #: 137 total cpu time spent up to now is 45.0 secs Computing kpt #: 138 total cpu time spent up to now is 45.3 secs Computing kpt #: 139 total cpu time spent up to now is 45.6 secs Computing kpt #: 140 total cpu time spent up to now is 45.9 secs Computing kpt #: 141 total cpu time spent up to now is 46.2 secs Computing kpt #: 142 total cpu time spent up to now is 46.5 secs Computing kpt #: 143 total cpu time spent up to now is 46.8 secs Computing kpt #: 144 total cpu time spent up to now is 47.1 secs Computing kpt #: 145 total cpu time spent up to now is 47.4 secs Computing kpt #: 146 total cpu time spent up to now is 47.7 secs Computing kpt #: 147 total cpu time spent up to now is 48.0 secs Computing kpt #: 148 total cpu time spent up to now is 48.3 secs Computing kpt #: 149 total cpu time spent up to now is 48.6 secs Computing kpt #: 150 total cpu time spent up to now is 48.9 secs Computing kpt #: 151 total cpu time spent up to now is 49.2 secs Computing kpt #: 152 total cpu time spent up to now is 49.4 secs Computing kpt #: 153 total cpu time spent up to now is 49.7 secs Computing kpt #: 154 total cpu time spent up to now is 50.0 secs Computing kpt #: 155 total cpu time spent up to now is 50.3 secs Computing kpt #: 156 total cpu time spent up to now is 50.5 secs Computing kpt #: 157 total cpu time spent up to now is 50.8 secs Computing kpt #: 158 total cpu time spent up to now is 51.1 secs Computing kpt #: 159 total cpu time spent up to now is 51.4 secs Computing kpt #: 160 total cpu time spent up to now is 51.7 secs Computing kpt #: 161 total cpu time spent up to now is 52.0 secs Computing kpt #: 162 total cpu time spent up to now is 52.3 secs Computing kpt #: 163 total cpu time spent up to now is 52.6 secs Computing kpt #: 164 total cpu time spent up to now is 52.9 secs Computing kpt #: 165 total cpu time spent up to now is 53.2 secs Computing kpt #: 166 total cpu time spent up to now is 53.5 secs Computing kpt #: 167 total cpu time spent up to now is 53.8 secs Computing kpt #: 168 total cpu time spent up to now is 54.1 secs Computing kpt #: 169 total cpu time spent up to now is 54.4 secs Computing kpt #: 170 total cpu time spent up to now is 54.7 secs Computing kpt #: 171 total cpu time spent up to now is 55.0 secs Computing kpt #: 172 total cpu time spent up to now is 55.3 secs Computing kpt #: 173 total cpu time spent up to now is 55.6 secs Computing kpt #: 174 total cpu time spent up to now is 55.9 secs Computing kpt #: 175 total cpu time spent up to now is 56.2 secs Computing kpt #: 176 total cpu time spent up to now is 56.5 secs Computing kpt #: 177 total cpu time spent up to now is 56.8 secs Computing kpt #: 178 total cpu time spent up to now is 57.1 secs Computing kpt #: 179 total cpu time spent up to now is 57.4 secs Computing kpt #: 180 total cpu time spent up to now is 57.7 secs Computing kpt #: 181 total cpu time spent up to now is 58.0 secs Computing kpt #: 182 total cpu time spent up to now is 58.3 secs Computing kpt #: 183 total cpu time spent up to now is 58.6 secs Computing kpt #: 184 total cpu time spent up to now is 58.9 secs Computing kpt #: 185 total cpu time spent up to now is 59.2 secs Computing kpt #: 186 total cpu time spent up to now is 59.5 secs Computing kpt #: 187 total cpu time spent up to now is 59.8 secs Computing kpt #: 188 total cpu time spent up to now is 60.1 secs Computing kpt #: 189 total cpu time spent up to now is 60.3 secs Computing kpt #: 190 total cpu time spent up to now is 60.6 secs Computing kpt #: 191 total cpu time spent up to now is 60.9 secs Computing kpt #: 192 total cpu time spent up to now is 61.2 secs Computing kpt #: 193 total cpu time spent up to now is 61.4 secs Computing kpt #: 194 total cpu time spent up to now is 61.8 secs Computing kpt #: 195 total cpu time spent up to now is 62.0 secs Computing kpt #: 196 total cpu time spent up to now is 62.4 secs Computing kpt #: 197 total cpu time spent up to now is 62.8 secs Computing kpt #: 198 total cpu time spent up to now is 63.3 secs Computing kpt #: 199 total cpu time spent up to now is 63.7 secs Computing kpt #: 200 total cpu time spent up to now is 64.1 secs Computing kpt #: 201 total cpu time spent up to now is 64.4 secs Computing kpt #: 202 total cpu time spent up to now is 64.7 secs Computing kpt #: 203 total cpu time spent up to now is 65.0 secs Computing kpt #: 204 total cpu time spent up to now is 65.3 secs Computing kpt #: 205 total cpu time spent up to now is 65.6 secs Computing kpt #: 206 total cpu time spent up to now is 65.9 secs Computing kpt #: 207 total cpu time spent up to now is 66.1 secs Computing kpt #: 208 total cpu time spent up to now is 66.4 secs Computing kpt #: 209 total cpu time spent up to now is 66.7 secs Computing kpt #: 210 total cpu time spent up to now is 66.9 secs Computing kpt #: 211 total cpu time spent up to now is 67.2 secs Computing kpt #: 212 total cpu time spent up to now is 67.5 secs Computing kpt #: 213 total cpu time spent up to now is 67.8 secs Computing kpt #: 214 total cpu time spent up to now is 68.1 secs Computing kpt #: 215 total cpu time spent up to now is 68.4 secs Computing kpt #: 216 total cpu time spent up to now is 68.7 secs Computing kpt #: 217 total cpu time spent up to now is 69.0 secs Computing kpt #: 218 total cpu time spent up to now is 69.3 secs Computing kpt #: 219 total cpu time spent up to now is 69.6 secs Computing kpt #: 220 total cpu time spent up to now is 69.9 secs Computing kpt #: 221 total cpu time spent up to now is 70.2 secs Computing kpt #: 222 total cpu time spent up to now is 70.6 secs Computing kpt #: 223 total cpu time spent up to now is 70.9 secs Computing kpt #: 224 total cpu time spent up to now is 71.2 secs Computing kpt #: 225 total cpu time spent up to now is 71.5 secs Computing kpt #: 226 total cpu time spent up to now is 71.8 secs Computing kpt #: 227 total cpu time spent up to now is 72.1 secs Computing kpt #: 228 total cpu time spent up to now is 72.4 secs Computing kpt #: 229 total cpu time spent up to now is 72.8 secs Computing kpt #: 230 total cpu time spent up to now is 73.1 secs Computing kpt #: 231 total cpu time spent up to now is 73.4 secs Computing kpt #: 232 total cpu time spent up to now is 73.7 secs Computing kpt #: 233 total cpu time spent up to now is 74.0 secs Computing kpt #: 234 total cpu time spent up to now is 74.3 secs Computing kpt #: 235 total cpu time spent up to now is 74.6 secs Computing kpt #: 236 total cpu time spent up to now is 74.9 secs Computing kpt #: 237 total cpu time spent up to now is 75.2 secs Computing kpt #: 238 total cpu time spent up to now is 75.5 secs Computing kpt #: 239 total cpu time spent up to now is 75.8 secs Computing kpt #: 240 total cpu time spent up to now is 76.2 secs Computing kpt #: 241 total cpu time spent up to now is 76.5 secs Computing kpt #: 242 total cpu time spent up to now is 76.8 secs Computing kpt #: 243 total cpu time spent up to now is 77.2 secs Computing kpt #: 244 total cpu time spent up to now is 77.5 secs Computing kpt #: 245 total cpu time spent up to now is 77.8 secs Computing kpt #: 246 total cpu time spent up to now is 78.0 secs Computing kpt #: 247 total cpu time spent up to now is 78.3 secs Computing kpt #: 248 total cpu time spent up to now is 78.6 secs Computing kpt #: 249 total cpu time spent up to now is 78.9 secs Computing kpt #: 250 total cpu time spent up to now is 79.2 secs Computing kpt #: 251 total cpu time spent up to now is 79.5 secs Computing kpt #: 252 total cpu time spent up to now is 79.7 secs Computing kpt #: 253 total cpu time spent up to now is 80.0 secs Computing kpt #: 254 total cpu time spent up to now is 80.3 secs Computing kpt #: 255 total cpu time spent up to now is 80.6 secs Computing kpt #: 256 total cpu time spent up to now is 80.8 secs Computing kpt #: 257 total cpu time spent up to now is 81.1 secs Computing kpt #: 258 total cpu time spent up to now is 81.4 secs Computing kpt #: 259 total cpu time spent up to now is 81.7 secs Computing kpt #: 260 total cpu time spent up to now is 82.0 secs Computing kpt #: 261 total cpu time spent up to now is 82.3 secs Computing kpt #: 262 total cpu time spent up to now is 82.6 secs Computing kpt #: 263 total cpu time spent up to now is 82.9 secs Computing kpt #: 264 total cpu time spent up to now is 83.2 secs Computing kpt #: 265 total cpu time spent up to now is 83.5 secs Computing kpt #: 266 total cpu time spent up to now is 83.8 secs Computing kpt #: 267 total cpu time spent up to now is 84.1 secs Computing kpt #: 268 total cpu time spent up to now is 84.4 secs Computing kpt #: 269 total cpu time spent up to now is 84.7 secs Computing kpt #: 270 total cpu time spent up to now is 85.0 secs Computing kpt #: 271 total cpu time spent up to now is 85.3 secs Computing kpt #: 272 total cpu time spent up to now is 85.6 secs Computing kpt #: 273 total cpu time spent up to now is 86.0 secs Computing kpt #: 274 total cpu time spent up to now is 86.3 secs Computing kpt #: 275 total cpu time spent up to now is 86.6 secs Computing kpt #: 276 total cpu time spent up to now is 86.9 secs Computing kpt #: 277 total cpu time spent up to now is 87.2 secs Computing kpt #: 278 total cpu time spent up to now is 87.5 secs Computing kpt #: 279 total cpu time spent up to now is 87.8 secs Computing kpt #: 280 total cpu time spent up to now is 88.2 secs Computing kpt #: 281 total cpu time spent up to now is 88.5 secs Computing kpt #: 282 total cpu time spent up to now is 88.7 secs Computing kpt #: 283 total cpu time spent up to now is 89.0 secs Computing kpt #: 284 total cpu time spent up to now is 89.3 secs Computing kpt #: 285 total cpu time spent up to now is 89.6 secs Computing kpt #: 286 total cpu time spent up to now is 89.8 secs Computing kpt #: 287 total cpu time spent up to now is 90.1 secs Computing kpt #: 288 total cpu time spent up to now is 90.4 secs Computing kpt #: 289 total cpu time spent up to now is 90.7 secs Computing kpt #: 290 total cpu time spent up to now is 91.0 secs Computing kpt #: 291 total cpu time spent up to now is 91.2 secs Computing kpt #: 292 total cpu time spent up to now is 91.5 secs Computing kpt #: 293 total cpu time spent up to now is 91.8 secs Computing kpt #: 294 total cpu time spent up to now is 92.0 secs Computing kpt #: 295 total cpu time spent up to now is 92.3 secs Computing kpt #: 296 total cpu time spent up to now is 92.6 secs Computing kpt #: 297 total cpu time spent up to now is 92.9 secs Computing kpt #: 298 total cpu time spent up to now is 93.1 secs Computing kpt #: 299 total cpu time spent up to now is 93.4 secs Computing kpt #: 300 total cpu time spent up to now is 93.7 secs Computing kpt #: 301 total cpu time spent up to now is 94.0 secs Computing kpt #: 302 total cpu time spent up to now is 94.3 secs Computing kpt #: 303 total cpu time spent up to now is 94.6 secs Computing kpt #: 304 total cpu time spent up to now is 94.8 secs Computing kpt #: 305 total cpu time spent up to now is 95.2 secs Computing kpt #: 306 total cpu time spent up to now is 95.5 secs Computing kpt #: 307 total cpu time spent up to now is 95.8 secs Computing kpt #: 308 total cpu time spent up to now is 96.1 secs Computing kpt #: 309 total cpu time spent up to now is 96.4 secs Computing kpt #: 310 total cpu time spent up to now is 96.7 secs Computing kpt #: 311 total cpu time spent up to now is 97.0 secs Computing kpt #: 312 total cpu time spent up to now is 97.3 secs Computing kpt #: 313 total cpu time spent up to now is 97.6 secs Computing kpt #: 314 total cpu time spent up to now is 97.9 secs Computing kpt #: 315 total cpu time spent up to now is 98.2 secs Computing kpt #: 316 total cpu time spent up to now is 98.5 secs Computing kpt #: 317 total cpu time spent up to now is 98.8 secs Computing kpt #: 318 total cpu time spent up to now is 99.1 secs Computing kpt #: 319 total cpu time spent up to now is 99.4 secs Computing kpt #: 320 total cpu time spent up to now is 99.6 secs Computing kpt #: 321 total cpu time spent up to now is 100.0 secs Computing kpt #: 322 total cpu time spent up to now is 100.3 secs Computing kpt #: 323 total cpu time spent up to now is 100.7 secs Computing kpt #: 324 total cpu time spent up to now is 101.0 secs Computing kpt #: 325 total cpu time spent up to now is 101.2 secs Computing kpt #: 326 total cpu time spent up to now is 101.6 secs Computing kpt #: 327 total cpu time spent up to now is 101.8 secs Computing kpt #: 328 total cpu time spent up to now is 102.1 secs Computing kpt #: 329 total cpu time spent up to now is 102.4 secs Computing kpt #: 330 total cpu time spent up to now is 102.8 secs Computing kpt #: 331 total cpu time spent up to now is 103.1 secs Computing kpt #: 332 total cpu time spent up to now is 103.4 secs Computing kpt #: 333 total cpu time spent up to now is 103.7 secs Computing kpt #: 334 total cpu time spent up to now is 104.1 secs Computing kpt #: 335 total cpu time spent up to now is 104.4 secs Computing kpt #: 336 total cpu time spent up to now is 104.7 secs Computing kpt #: 337 total cpu time spent up to now is 105.0 secs Computing kpt #: 338 total cpu time spent up to now is 105.3 secs Computing kpt #: 339 total cpu time spent up to now is 105.6 secs Computing kpt #: 340 total cpu time spent up to now is 105.9 secs Computing kpt #: 341 total cpu time spent up to now is 106.3 secs Computing kpt #: 342 total cpu time spent up to now is 106.6 secs Computing kpt #: 343 total cpu time spent up to now is 106.9 secs Computing kpt #: 344 total cpu time spent up to now is 107.2 secs Computing kpt #: 345 total cpu time spent up to now is 107.6 secs ethr = 3.85E-08, avg # of iterations = 13.5 total cpu time spent up to now is 107.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2975 PWs) bands (ev): -67.8439 -67.8439 -34.7858 -34.7858 -34.4979 -34.4979 -34.4979 -34.4979 -2.9150 -2.9150 4.3021 4.3021 4.3021 4.3021 4.3295 4.3295 5.0268 5.0268 5.0268 5.0268 8.8111 8.8111 9.2582 9.2582 9.3789 9.3789 9.3789 9.3789 11.2878 11.2878 11.3654 11.3654 11.3654 11.3654 k = 0.0098-0.0057 0.0080 ( 2999 PWs) bands (ev): -67.8439 -67.8439 -34.7858 -34.7858 -34.4980 -34.4980 -34.4979 -34.4979 -2.9137 -2.9137 4.3009 4.3009 4.3027 4.3027 4.3292 4.3292 5.0256 5.0256 5.0278 5.0278 8.7948 8.7948 9.2005 9.2005 9.3688 9.3688 9.4466 9.4466 11.2925 11.2925 11.3657 11.3657 11.3749 11.3749 k = 0.0196-0.0113 0.0160 ( 3015 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.9100 -2.9100 4.2988 4.2988 4.3033 4.3033 4.3285 4.3285 5.0242 5.0242 5.0286 5.0286 8.7475 8.7475 9.1169 9.1169 9.3394 9.3394 9.5593 9.5593 11.2933 11.2933 11.3792 11.3792 11.4028 11.4028 k = 0.0294-0.0170 0.0240 ( 3019 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.9037 -2.9037 4.2949 4.2949 4.3040 4.3040 4.3278 4.3278 5.0225 5.0225 5.0294 5.0294 8.6749 8.6749 9.0372 9.0372 9.2925 9.2925 9.6822 9.6822 11.2715 11.2715 11.4236 11.4236 11.4481 11.4481 k = 0.0392-0.0226 0.0320 ( 3027 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.8949 -2.8949 4.2888 4.2888 4.3049 4.3049 4.3275 4.3275 5.0205 5.0205 5.0302 5.0302 8.5848 8.5848 8.9602 8.9602 9.2309 9.2309 9.8101 9.8101 11.2316 11.2316 11.4929 11.4929 11.5092 11.5092 k = 0.0490-0.0283 0.0400 ( 3027 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.8836 -2.8836 4.2802 4.2802 4.3061 4.3061 4.3280 4.3280 5.0182 5.0182 5.0309 5.0309 8.4842 8.4842 8.8822 8.8822 9.1574 9.1574 9.9410 9.9410 11.1794 11.1794 11.5795 11.5795 11.5842 11.5842 k = 0.0588-0.0340 0.0480 ( 3023 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.8698 -2.8698 4.2691 4.2691 4.3076 4.3076 4.3293 4.3293 5.0154 5.0154 5.0317 5.0317 8.3780 8.3780 8.8013 8.8013 9.0746 9.0746 10.0733 10.0733 11.1181 11.1181 11.6710 11.6710 11.6795 11.6795 k = 0.0686-0.0396 0.0560 ( 3031 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.8535 -2.8535 4.2555 4.2555 4.3094 4.3094 4.3313 4.3313 5.0123 5.0123 5.0326 5.0326 8.2692 8.2692 8.7166 8.7166 8.9848 8.9848 10.2053 10.2053 11.0499 11.0499 11.7681 11.7681 11.7900 11.7900 k = 0.0784-0.0453 0.0640 ( 3019 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.8348 -2.8348 4.2395 4.2395 4.3115 4.3115 4.3339 4.3339 5.0087 5.0087 5.0336 5.0336 8.1593 8.1593 8.6284 8.6284 8.8898 8.8898 10.3348 10.3348 10.9777 10.9777 11.8737 11.8737 11.9088 11.9088 k = 0.0882-0.0509 0.0720 ( 3011 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.8137 -2.8137 4.2211 4.2211 4.3139 4.3139 4.3371 4.3371 5.0047 5.0047 5.0346 5.0346 8.0496 8.0496 8.5371 8.5371 8.7912 8.7912 10.4571 10.4571 10.9060 10.9060 11.9864 11.9864 12.0344 12.0344 k = 0.0980-0.0566 0.0800 ( 3011 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.7901 -2.7901 4.2006 4.2006 4.3167 4.3167 4.3408 4.3408 5.0003 5.0003 5.0358 5.0358 7.9404 7.9404 8.4433 8.4433 8.6900 8.6900 10.5586 10.5586 10.8481 10.8481 12.1048 12.1048 12.1652 12.1652 k = 0.1078-0.0623 0.0881 ( 3011 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.7641 -2.7641 4.1779 4.1779 4.3198 4.3198 4.3450 4.3450 4.9955 4.9955 5.0370 5.0370 7.8321 7.8321 8.3478 8.3478 8.5873 8.5873 10.5969 10.5969 10.8454 10.8454 12.2279 12.2279 12.3003 12.3003 k = 0.1176-0.0679 0.0961 ( 3007 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.7358 -2.7358 4.1530 4.1530 4.3233 4.3233 4.3497 4.3497 4.9903 4.9903 5.0384 5.0384 7.7250 7.7250 8.2510 8.2510 8.4837 8.4837 10.5527 10.5527 10.9152 10.9152 12.3545 12.3545 12.4388 12.4388 k = 0.1275-0.0736 0.1041 ( 3006 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.7051 -2.7051 4.1261 4.1261 4.3272 4.3272 4.3549 4.3549 4.9846 4.9846 5.0398 5.0398 7.6191 7.6191 8.1535 8.1535 8.3797 8.3797 10.4746 10.4746 11.0059 11.0059 12.4835 12.4835 12.5799 12.5799 k = 0.1373-0.0792 0.1121 ( 3006 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.6721 -2.6721 4.0972 4.0972 4.3315 4.3315 4.3605 4.3605 4.9786 4.9786 5.0414 5.0414 7.5144 7.5144 8.0556 8.0556 8.2759 8.2759 10.3859 10.3859 11.0903 11.0903 12.6127 12.6127 12.7229 12.7229 k = 0.1471-0.0849 0.1201 ( 2998 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.6369 -2.6369 4.0663 4.0663 4.3362 4.3362 4.3666 4.3666 4.9721 4.9721 5.0431 5.0431 7.4110 7.4110 7.9578 7.9578 8.1726 8.1726 10.2930 10.2930 11.1572 11.1572 12.7342 12.7342 12.8667 12.8667 k = 0.1569-0.0906 0.1281 ( 2990 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.5994 -2.5994 4.0335 4.0335 4.3413 4.3413 4.3732 4.3732 4.9653 4.9653 5.0449 5.0449 7.3087 7.3087 7.8604 7.8604 8.0700 8.0700 10.1982 10.1982 11.1999 11.1999 12.8047 12.8047 12.9317 12.9317 k = 0.1667-0.0962 0.1361 ( 2990 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.5598 -2.5598 3.9988 3.9988 4.3468 4.3468 4.3802 4.3802 4.9580 4.9580 5.0467 5.0467 7.2076 7.2076 7.7635 7.7635 7.9684 7.9684 10.1027 10.1027 11.2147 11.2147 12.8318 12.8318 13.0497 13.0497 k = 0.1765-0.1019 0.1441 ( 3002 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.5180 -2.5180 3.9624 3.9624 4.3528 4.3528 4.3878 4.3878 4.9504 4.9504 5.0487 5.0487 7.1077 7.1077 7.6674 7.6674 7.8681 7.8681 10.0071 10.0071 11.2019 11.2019 12.8796 12.8796 13.1834 13.1834 k = 0.1863-0.1075 0.1521 ( 3002 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.4742 -2.4742 3.9243 3.9243 4.3592 4.3592 4.3958 4.3958 4.9424 4.9424 5.0508 5.0508 7.0087 7.0087 7.5723 7.5723 7.7691 7.7691 9.9121 9.9121 11.1654 11.1654 12.9558 12.9558 13.3208 13.3208 k = 0.1961-0.1132 0.1601 ( 3018 PWs) bands (ev): -67.8439 -67.8439 -34.7860 -34.7860 -34.4981 -34.4981 -34.4981 -34.4981 -2.4283 -2.4283 3.8845 3.8845 4.3661 4.3661 4.4044 4.4044 4.9340 4.9340 5.0530 5.0530 6.9108 6.9108 7.4784 7.4784 7.6716 7.6716 9.8180 9.8180 11.1110 11.1110 13.0563 13.0563 13.4597 13.4597 k = 0.2059-0.1189 0.1681 ( 3018 PWs) bands (ev): -67.8439 -67.8439 -34.7860 -34.7860 -34.4981 -34.4981 -34.4981 -34.4981 -2.3806 -2.3806 3.8431 3.8431 4.3735 4.3735 4.4134 4.4134 4.9253 4.9253 5.0552 5.0552 6.8138 6.8138 7.3858 7.3858 7.5757 7.5757 9.7254 9.7254 11.0444 11.0444 13.1760 13.1760 13.5994 13.5994 k = 0.2157-0.1245 0.1761 ( 3018 PWs) bands (ev): -67.8439 -67.8439 -34.7860 -34.7860 -34.4981 -34.4981 -34.4981 -34.4981 -2.3309 -2.3309 3.8002 3.8002 4.3813 4.3813 4.4230 4.4230 4.9163 4.9163 5.0575 5.0575 6.7178 6.7178 7.2946 7.2946 7.4815 7.4815 9.6345 9.6345 10.9702 10.9702 13.3098 13.3098 13.7398 13.7398 k = 0.2255-0.1302 0.1841 ( 3018 PWs) bands (ev): -67.8439 -67.8439 -34.7860 -34.7860 -34.4981 -34.4981 -34.4981 -34.4981 -2.2795 -2.2795 3.7559 3.7559 4.3896 4.3896 4.4331 4.4331 4.9069 4.9069 5.0598 5.0598 6.6228 6.6228 7.2049 7.2049 7.3891 7.3891 9.5458 9.5458 10.8920 10.8920 13.4538 13.4538 13.8809 13.8809 k = 0.2353-0.1358 0.1921 ( 3034 PWs) bands (ev): -67.8439 -67.8439 -34.7860 -34.7860 -34.4982 -34.4982 -34.4981 -34.4981 -2.2264 -2.2264 3.7102 3.7102 4.3984 4.3984 4.4436 4.4436 4.8973 4.8973 5.0623 5.0623 6.5288 6.5288 7.1169 7.1169 7.2986 7.2986 9.4594 9.4594 10.8123 10.8123 13.6050 13.6050 14.0229 14.0229 k = 0.2451-0.1415 0.2001 ( 3042 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4982 -34.4982 -34.4981 -34.4981 -2.1718 -2.1718 3.6633 3.6633 4.4077 4.4077 4.4547 4.4547 4.8873 4.8873 5.0647 5.0647 6.4360 6.4360 7.0305 7.0305 7.2101 7.2101 9.3758 9.3758 10.7327 10.7327 13.7609 13.7609 14.1663 14.1663 k = 0.2549-0.1472 0.2081 ( 3042 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4982 -34.4982 -34.4981 -34.4981 -2.1156 -2.1156 3.6151 3.6151 4.4175 4.4175 4.4662 4.4662 4.8771 4.8771 5.0672 5.0672 6.3445 6.3445 6.9459 6.9459 7.1235 7.1235 9.2951 9.2951 10.6546 10.6546 13.9194 13.9194 14.3116 14.3116 k = 0.2647-0.1528 0.2161 ( 3042 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4982 -34.4982 -34.4982 -34.4982 -2.0581 -2.0581 3.5657 3.5657 4.4278 4.4278 4.4782 4.4782 4.8666 4.8666 5.0697 5.0697 6.2544 6.2544 6.8632 6.8632 7.0391 7.0391 9.2176 9.2176 10.5788 10.5788 14.0787 14.0787 14.4596 14.4596 k = 0.2745-0.1585 0.2241 ( 3026 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4982 -34.4982 -34.4981 -34.4981 -1.9994 -1.9994 3.5153 3.5153 4.4385 4.4385 4.4906 4.4906 4.8559 4.8559 5.0722 5.0722 6.1660 6.1660 6.7824 6.7824 6.9567 6.9567 9.1434 9.1434 10.5056 10.5056 14.2372 14.2372 14.6112 14.6112 k = 0.2843-0.1641 0.2321 ( 3030 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4983 -34.4983 -34.4981 -34.4981 -1.9396 -1.9396 3.4639 3.4639 4.4497 4.4497 4.5034 4.5034 4.8450 4.8450 5.0748 5.0748 6.0795 6.0795 6.7035 6.7035 6.8765 6.8765 9.0726 9.0726 10.4356 10.4356 14.3932 14.3932 14.7670 14.7670 k = 0.2941-0.1698 0.2401 ( 3030 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4983 -34.4983 -34.4981 -34.4981 -1.8790 -1.8790 3.4117 3.4117 4.4613 4.4613 4.5164 4.5164 4.8340 4.8340 5.0773 5.0773 5.9952 5.9952 6.6266 6.6266 6.7986 6.7986 9.0055 9.0055 10.3688 10.3688 14.5459 14.5459 14.9275 14.9275 k = 0.3039-0.1755 0.2482 ( 3030 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4983 -34.4983 -34.4981 -34.4981 -1.8176 -1.8176 3.3586 3.3586 4.4733 4.4733 4.5296 4.5296 4.8230 4.8230 5.0798 5.0798 5.9135 5.9135 6.5517 6.5517 6.7229 6.7229 8.9419 8.9419 10.3055 10.3055 14.6944 14.6944 15.0909 15.0909 k = 0.3137-0.1811 0.2562 ( 3034 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4983 -34.4983 -34.4982 -34.4982 -1.7557 -1.7557 3.3049 3.3049 4.4856 4.4856 4.5428 4.5428 4.8121 4.8121 5.0824 5.0824 5.8347 5.8347 6.4790 6.4790 6.6496 6.6496 8.8821 8.8821 10.2456 10.2456 14.8388 14.8388 15.2378 15.2378 k = 0.3235-0.1868 0.2642 ( 3046 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4982 -34.4982 -1.6935 -1.6935 3.2506 3.2506 4.4982 4.4982 4.5558 4.5558 4.8016 4.8016 5.0849 5.0849 5.7592 5.7592 6.4084 6.4084 6.5787 6.5787 8.8259 8.8259 10.1892 10.1892 14.9792 14.9792 15.3694 15.3694 k = 0.3333-0.1925 0.2722 ( 3042 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4982 -34.4982 -1.6312 -1.6312 3.1960 3.1960 4.5111 4.5111 4.5682 4.5682 4.7916 4.7916 5.0873 5.0873 5.6872 5.6872 6.3401 6.3401 6.5103 6.5103 8.7734 8.7734 10.1363 10.1363 15.1161 15.1161 15.4987 15.4987 k = 0.3431-0.1981 0.2802 ( 3050 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4982 -34.4982 -1.5692 -1.5692 3.1412 3.1412 4.5240 4.5240 4.5797 4.5797 4.7827 4.7827 5.0897 5.0897 5.6193 5.6193 6.2740 6.2740 6.4445 6.4445 8.7245 8.7245 10.0868 10.0868 15.2499 15.2499 15.6271 15.6271 k = 0.3529-0.2038 0.2882 ( 3050 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4982 -34.4982 -1.5076 -1.5076 3.0865 3.0865 4.5367 4.5367 4.5896 4.5896 4.7755 4.7755 5.0922 5.0922 5.5557 5.5557 6.2103 6.2103 6.3813 6.3813 8.6792 8.6792 10.0408 10.0408 15.3811 15.3811 15.7545 15.7545 k = 0.3627-0.2094 0.2962 ( 3034 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4982 -34.4982 -1.4469 -1.4469 3.0321 3.0321 4.5490 4.5490 4.5976 4.5976 4.7708 4.7708 5.0945 5.0945 5.4966 5.4966 6.1490 6.1490 6.3209 6.3209 8.6373 8.6373 9.9980 9.9980 15.5098 15.5098 15.8812 15.8812 k = 0.3725-0.2151 0.3042 ( 3034 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4982 -34.4982 -1.3874 -1.3874 2.9784 2.9784 4.5601 4.5601 4.6033 4.6033 4.7693 4.7693 5.0969 5.0969 5.4423 5.4423 6.0902 6.0902 6.2634 6.2634 8.5989 8.5989 9.9585 9.9585 15.6361 15.6361 16.0068 16.0068 k = 0.3824-0.2208 0.3122 ( 3030 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4982 -34.4982 -1.3295 -1.3295 2.9256 2.9256 4.5686 4.5686 4.6077 4.6077 4.7716 4.7716 5.0992 5.0992 5.3930 5.3930 6.0340 6.0340 6.2088 6.2088 8.5638 8.5638 9.9222 9.9222 15.7600 15.7600 16.1313 16.1313 k = 0.3922-0.2264 0.3202 ( 3022 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4982 -34.4982 -1.2736 -1.2736 2.8743 2.8743 4.5723 4.5723 4.6130 4.6130 4.7774 4.7774 5.1015 5.1015 5.3488 5.3488 5.9806 5.9806 6.1574 6.1574 8.5318 8.5318 9.8891 9.8891 15.8812 15.8812 16.2544 16.2544 k = 0.4020-0.2321 0.3282 ( 3022 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4982 -34.4982 -1.2201 -1.2201 2.8248 2.8248 4.5699 4.5699 4.6208 4.6208 4.7864 4.7864 5.1038 5.1038 5.3095 5.3095 5.9301 5.9301 6.1094 6.1094 8.5031 8.5031 9.8590 9.8590 15.9994 15.9994 16.3756 16.3756 k = 0.4118-0.2377 0.3362 ( 3022 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4982 -34.4982 -1.1696 -1.1696 2.7776 2.7776 4.5630 4.5630 4.6304 4.6304 4.7975 4.7975 5.1061 5.1061 5.2751 5.2751 5.8828 5.8828 6.0648 6.0648 8.4773 8.4773 9.8320 9.8320 16.1140 16.1140 16.4942 16.4942 k = 0.4216-0.2434 0.3442 ( 3018 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4982 -34.4982 -1.1224 -1.1224 2.7334 2.7334 4.5535 4.5535 4.6407 4.6407 4.8101 4.8101 5.1084 5.1084 5.2454 5.2454 5.8389 5.8389 6.0240 6.0240 8.4545 8.4545 9.8080 9.8080 16.2241 16.2241 16.6094 16.6094 k = 0.4314-0.2491 0.3522 ( 3018 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4982 -34.4982 -1.0792 -1.0792 2.6925 2.6925 4.5429 4.5429 4.6507 4.6507 4.8232 4.8232 5.1107 5.1107 5.2201 5.2201 5.7986 5.7986 5.9871 5.9871 8.4346 8.4346 9.7869 9.7869 16.3286 16.3286 16.7200 16.7200 k = 0.4412-0.2547 0.3602 ( 3018 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4985 -34.4982 -34.4982 -1.0404 -1.0404 2.6556 2.6556 4.5322 4.5322 4.6601 4.6601 4.8362 4.8362 5.1131 5.1131 5.1989 5.1989 5.7623 5.7623 5.9544 5.9544 8.4175 8.4175 9.7687 9.7687 16.4261 16.4261 16.8246 16.8246 k = 0.4510-0.2604 0.3682 ( 3010 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4982 -34.4982 -1.0066 -1.0066 2.6233 2.6233 4.5222 4.5222 4.6685 4.6685 4.8484 4.8484 5.1156 5.1156 5.1815 5.1815 5.7305 5.7305 5.9261 5.9261 8.4032 8.4032 9.7533 9.7533 16.5147 16.5147 16.9211 16.9211 k = 0.4608-0.2660 0.3762 ( 3014 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4982 -34.4982 -0.9782 -0.9782 2.5960 2.5960 4.5133 4.5133 4.6757 4.6757 4.8593 4.8593 5.1181 5.1181 5.1675 5.1675 5.7035 5.7035 5.9026 5.9026 8.3915 8.3915 9.7408 9.7408 16.5924 16.5924 17.0070 17.0070 k = 0.4706-0.2717 0.3842 ( 3018 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4985 -34.4982 -34.4982 -0.9555 -0.9555 2.5742 2.5742 4.5060 4.5060 4.6814 4.6814 4.8684 4.8684 5.1207 5.1207 5.1565 5.1565 5.6819 5.6819 5.8840 5.8840 8.3824 8.3824 9.7311 9.7311 16.6566 16.6566 17.0792 17.0792 k = 0.4804-0.2774 0.3922 ( 3018 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4985 -34.4982 -34.4982 -0.9391 -0.9391 2.5584 2.5584 4.5005 4.5005 4.6856 4.6856 4.8753 4.8753 5.1232 5.1232 5.1482 5.1482 5.6660 5.6660 5.8705 5.8705 8.3760 8.3760 9.7242 9.7242 16.7049 16.7049 17.1344 17.1344 k = 0.4902-0.2830 0.4002 ( 3026 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4985 -34.4982 -34.4982 -0.9292 -0.9292 2.5488 2.5488 4.4972 4.4972 4.6882 4.6882 4.8796 4.8796 5.1255 5.1255 5.1426 5.1426 5.6563 5.6563 5.8623 5.8623 8.3722 8.3722 9.7200 9.7200 16.7350 16.7350 17.1691 17.1691 k = 0.5000-0.2887 0.4082 ( 3026 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4985 -34.4982 -34.4982 -0.9258 -0.9258 2.5455 2.5455 4.4961 4.4961 4.6890 4.6890 4.8810 4.8810 5.1266 5.1266 5.1405 5.1405 5.6530 5.6530 5.8596 5.8596 8.3709 8.3709 9.7187 9.7187 16.7452 16.7452 17.1810 17.1810 k = 0.5000-0.2887 0.4082 ( 3026 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4985 -34.4982 -34.4982 -0.9258 -0.9258 2.5455 2.5455 4.4961 4.4961 4.6890 4.6890 4.8810 4.8810 5.1266 5.1266 5.1405 5.1405 5.6530 5.6530 5.8596 5.8596 8.3709 8.3709 9.7187 9.7187 16.7452 16.7452 17.1810 17.1810 k = 0.5000-0.2776 0.4161 ( 3026 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4985 -34.4982 -34.4982 -0.9258 -0.9255 2.5450 2.5484 4.4948 4.4963 4.6827 4.6941 4.8765 4.8841 5.1156 5.1295 5.1322 5.1506 5.6514 5.6530 5.8570 5.8591 8.3771 8.3799 9.7218 9.7282 16.7097 16.7357 17.1423 17.1499 k = 0.5000-0.2665 0.4240 ( 3024 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4985 -34.4982 -34.4982 -0.9254 -0.9249 2.5469 2.5538 4.4924 4.4955 4.6749 4.6981 4.8709 4.8854 5.0937 5.1292 5.1309 5.1561 5.6483 5.6508 5.8517 5.8556 8.3984 8.4039 9.7376 9.7504 16.6297 16.6710 17.0645 17.0920 k = 0.5000-0.2554 0.4318 ( 3018 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4985 -34.4982 -34.4982 -0.9248 -0.9239 2.5511 2.5615 4.4888 4.4936 4.6654 4.7009 4.8641 4.8843 5.0663 5.1273 5.1320 5.1561 5.6433 5.6454 5.8449 5.8497 8.4344 8.4424 9.7660 9.7849 16.5047 16.5478 16.9860 17.0504 k = 0.5000-0.2443 0.4397 ( 3014 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4985 -34.4982 -34.4982 -0.9238 -0.9226 2.5577 2.5717 4.4841 4.4907 4.6537 4.7023 4.8564 4.8796 5.0366 5.1255 5.1328 5.1515 5.6355 5.6356 5.8381 5.8428 8.4843 8.4947 9.8067 9.8315 16.3435 16.3826 16.9137 17.0257 k = 0.5000-0.2332 0.4475 ( 3016 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4985 -34.4982 -34.4982 -0.9224 -0.9210 2.5666 2.5843 4.4780 4.4868 4.6394 4.7020 4.8480 4.8693 5.0080 5.1235 5.1335 5.1431 5.6206 5.6241 5.8324 5.8360 8.5475 8.5600 9.8593 9.8898 16.1583 16.1932 16.8391 17.0041 k = 0.5000-0.2221 0.4554 ( 3012 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4985 -34.4982 -34.4982 -0.9209 -0.9191 2.5777 2.5992 4.4705 4.4817 4.6222 4.6987 4.8391 4.8513 4.9847 5.1213 5.1318 5.1345 5.6004 5.6085 5.8287 5.8307 8.6229 8.6372 9.9234 9.9593 15.9587 15.9902 16.7527 16.9703 k = 0.5000-0.2110 0.4632 ( 3012 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9190 -0.9170 2.5911 2.6166 4.4611 4.4754 4.6017 4.6902 4.8265 4.8302 4.9689 5.1189 5.1196 5.1349 5.5756 5.5885 5.8271 5.8273 8.7095 8.7255 9.9986 10.0394 15.7500 15.7791 16.6473 16.9036 k = 0.5000-0.1999 0.4711 ( 3020 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9169 -0.9147 2.6067 2.6363 4.4496 4.4678 4.5780 4.6724 4.8010 4.8215 4.9597 5.1066 5.1160 5.1355 5.5473 5.5648 5.8260 5.8273 8.8064 8.8239 10.0842 10.1297 15.5358 15.5630 16.5195 16.7856 k = 0.5000-0.1887 0.4789 ( 3020 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9147 -0.9121 2.6244 2.6583 4.4351 4.4585 4.5517 4.6414 4.7820 4.8134 4.9547 5.0939 5.1127 5.1360 5.5168 5.5383 5.8264 5.8287 8.9128 8.9315 10.1797 10.2296 15.3180 15.3439 16.3696 16.6211 k = 0.5000-0.1776 0.4868 ( 3030 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4985 -34.4982 -34.4982 -0.9122 -0.9094 2.6440 2.6826 4.4165 4.4469 4.5242 4.5986 4.7712 4.8060 4.9520 5.0817 5.1088 5.1365 5.4855 5.5101 5.8279 5.8308 9.0277 9.0474 10.2846 10.3384 15.0981 15.1229 16.2006 16.4282 k = 0.5000-0.1665 0.4946 ( 3028 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4985 -34.4982 -34.4982 -0.9096 -0.9066 2.6656 2.7091 4.3920 4.4313 4.4976 4.5501 4.7659 4.7995 4.9507 5.0705 5.1043 5.1371 5.4543 5.4812 5.8303 5.8335 9.1504 9.1711 10.3982 10.4558 14.8772 14.9010 16.0166 16.2201 k = 0.5000-0.1554 0.5025 ( 3024 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9069 -0.9037 2.6890 2.7377 4.3605 4.4074 4.4737 4.5038 4.7636 4.7938 4.9503 5.0604 5.0991 5.1376 5.4241 5.4525 5.8331 5.8363 9.2802 9.3017 10.5201 10.5812 14.6558 14.6789 15.8214 16.0038 k = 0.5000-0.1443 0.5103 ( 3024 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9042 -0.9007 2.7141 2.7685 4.3223 4.3688 4.4531 4.4685 4.7630 4.7890 4.9504 5.0512 5.0931 5.1381 5.3957 5.4246 5.8360 5.8391 9.4166 9.4387 10.6496 10.7140 14.4348 14.4572 15.6185 15.7830 k = 0.5000-0.1332 0.5182 ( 3028 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9015 -0.8977 2.7406 2.8012 4.2789 4.3160 4.4352 4.4452 4.7633 4.7849 4.9509 5.0430 5.0863 5.1386 5.3696 5.3981 5.8390 5.8419 9.5589 9.5816 10.7864 10.8539 14.2144 14.2363 15.4102 15.5598 k = 0.5000-0.1221 0.5260 ( 3028 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.8987 -0.8948 2.7683 2.8357 4.2321 4.2556 4.4191 4.4283 4.7642 4.7814 4.9518 5.0357 5.0786 5.1392 5.3461 5.3732 5.8418 5.8444 9.7067 9.7300 10.9298 11.0004 13.9952 14.0165 15.1984 15.3356 k = 0.5000-0.1110 0.5339 ( 3028 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4982 -34.4982 -0.8961 -0.8920 2.7971 2.8719 4.1835 4.1922 4.4044 4.4143 4.7653 4.7785 4.9528 5.0292 5.0701 5.1397 5.3256 5.3504 5.8445 5.8468 9.8596 9.8833 11.0795 11.1531 13.7776 13.7983 14.9847 15.1113 k = 0.5000-0.0999 0.5417 ( 3032 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4983 -34.4983 -0.8935 -0.8893 2.8265 2.9096 4.1279 4.1342 4.3907 4.4017 4.7667 4.7761 4.9542 5.0234 5.0610 5.1403 5.3079 5.3297 5.8469 5.8489 10.0170 10.0412 11.2350 11.3117 13.5619 13.5820 14.7702 14.8877 k = 0.5000-0.0888 0.5496 ( 3030 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4983 -34.4982 -0.8911 -0.8867 2.8561 2.9483 4.0641 4.0855 4.3780 4.3901 4.7681 4.7741 4.9558 5.0183 5.0514 5.1409 5.2931 5.3113 5.8490 5.8508 10.1785 10.2032 11.3957 11.4757 13.3485 13.3679 14.5558 14.6652 k = 0.5000-0.0777 0.5574 ( 3030 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4983 -34.4982 -0.8889 -0.8844 2.8855 2.9878 4.0017 4.0383 4.3664 4.3796 4.7695 4.7724 4.9577 5.0138 5.0416 5.1415 5.2808 5.2951 5.8509 5.8525 10.3436 10.3688 11.5614 11.6449 13.1380 13.1565 14.3422 14.4444 k = 0.5000-0.0666 0.5653 ( 3034 PWs) bands (ev): -67.8439 -67.8439 -34.7863 -34.7862 -34.4984 -34.4984 -34.4983 -34.4983 -0.8869 -0.8822 2.9139 3.0274 3.9418 3.9938 4.3559 4.3701 4.7708 4.7711 4.9600 5.0100 5.0319 5.1421 5.2709 5.2811 5.8526 5.8539 10.5117 10.5374 11.7312 11.8189 12.9310 12.9483 14.1302 14.2255 k = 0.5000-0.0555 0.5731 ( 3032 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4983 -34.4983 -0.8852 -0.8804 2.9406 3.0662 3.8854 3.9529 4.3468 4.3617 4.7700 4.7720 4.9626 5.0067 5.0224 5.1427 5.2631 5.2694 5.8540 5.8551 10.6819 10.7083 11.9041 11.9974 12.7290 12.7442 13.9204 14.0090 k = 0.5000-0.0444 0.5810 ( 3032 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4983 -34.4983 -0.8837 -0.8788 2.9647 3.1031 3.8339 3.9170 4.3391 4.3546 4.7691 4.7731 4.9657 5.0040 5.0134 5.1432 5.2571 5.2599 5.8551 5.8560 10.8527 10.8799 12.0774 12.1798 12.5352 12.5456 13.7138 13.7952 k = 0.5000-0.0333 0.5888 ( 3036 PWs) bands (ev): -67.8439 -67.8439 -34.7863 -34.7862 -34.4984 -34.4984 -34.4983 -34.4983 -0.8825 -0.8776 2.9852 3.1362 3.7893 3.8872 4.3329 4.3489 4.7685 4.7740 4.9692 5.0019 5.0050 5.1436 5.2525 5.2526 5.8559 5.8568 11.0211 11.0495 12.2265 12.3426 12.3757 12.3785 13.5120 13.5847 k = 0.5000-0.0222 0.5967 ( 3032 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4983 -34.4983 -0.8817 -0.8767 3.0008 3.1632 3.7540 3.8647 4.3284 4.3448 4.7681 4.7747 4.9732 4.9974 5.0004 5.1440 5.2473 5.2495 5.8565 5.8573 11.1806 11.2108 12.1459 12.1769 12.4589 12.5568 13.3186 13.3786 k = 0.5000-0.0111 0.6045 ( 3028 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4983 -34.4982 -0.8812 -0.8762 3.0107 3.1811 3.7311 3.8507 4.3257 4.3423 4.7678 4.7751 4.9777 4.9908 4.9995 5.1442 5.2441 5.2477 5.8569 5.8576 11.3126 11.3455 12.0118 12.0334 12.6145 12.7437 13.1463 13.1810 k = 0.5000 0.0000 0.6124 ( 3028 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4983 -34.4982 -0.8810 -0.8760 3.0141 3.1875 3.7230 3.8459 4.3248 4.3414 4.7677 4.7752 4.9810 4.9868 4.9992 5.1443 5.2431 5.2471 5.8570 5.8577 11.3705 11.4053 11.9521 11.9707 12.6994 12.8746 13.0466 13.0570 k = 0.5000 0.0000 0.6124 ( 3028 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4983 -34.4982 -0.8810 -0.8760 3.0141 3.1875 3.7230 3.8459 4.3248 4.3414 4.7677 4.7752 4.9810 4.9868 4.9992 5.1443 5.2431 5.2471 5.8570 5.8577 11.3705 11.4053 11.9521 11.9707 12.6994 12.8746 13.0466 13.0570 k = 0.4934 0.0114 0.6124 ( 3030 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4983 -34.4983 -0.8817 -0.8766 3.0119 3.1839 3.7256 3.8474 4.3273 4.3437 4.7628 4.7794 4.9759 4.9890 5.0037 5.1453 5.2397 5.2516 5.8574 5.8599 11.3383 11.3725 11.9788 11.9988 12.6618 12.8063 13.1054 13.1252 k = 0.4868 0.0228 0.6124 ( 3034 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4983 -34.4983 -0.8835 -0.8785 3.0057 3.1741 3.7318 3.8511 4.3350 4.3508 4.7548 4.7850 4.9686 4.9924 5.0124 5.1484 5.2354 5.2593 5.8604 5.8652 11.2506 11.2841 12.0492 12.0736 12.5896 12.7063 13.2111 13.2557 k = 0.4803 0.0342 0.6124 ( 3032 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4983 -34.4983 -0.8863 -0.8813 2.9962 3.1595 3.7394 3.8554 4.3479 4.3628 4.7461 4.7897 4.9624 4.9963 5.0223 5.1539 5.2319 5.2689 5.8664 5.8735 11.1272 11.1609 12.1410 12.1745 12.5217 12.6170 13.3376 13.3959 k = 0.4737 0.0456 0.6124 ( 3028 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4983 -34.4982 -0.8899 -0.8849 2.9839 3.1416 3.7465 3.8594 4.3649 4.3799 4.7373 4.7931 4.9579 5.0006 5.0319 5.1617 5.2298 5.2802 5.8757 5.8852 10.9834 11.0176 12.2266 12.2831 12.4823 12.5477 13.4732 13.5404 k = 0.4671 0.0570 0.6124 ( 3026 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4983 -34.4982 -0.8940 -0.8892 2.9698 3.1217 3.7518 3.8623 4.3849 4.4017 4.7286 4.7949 4.9552 5.0053 5.0407 5.1706 5.2307 5.2932 5.8889 5.9007 10.8280 10.8627 12.2605 12.3621 12.5071 12.5337 13.6138 13.6880 k = 0.4605 0.0684 0.6124 ( 3026 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4982 -34.4982 -0.8987 -0.8939 2.9543 3.1009 3.7549 3.8635 4.4064 4.4275 4.7201 4.7952 4.9540 5.0103 5.0485 5.1779 5.2372 5.3079 5.9062 5.9205 10.6665 10.7017 12.2399 12.3527 12.6012 12.6237 13.7578 13.8380 k = 0.4539 0.0798 0.6124 ( 3028 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4982 -34.4982 -0.9036 -0.8988 2.9382 3.0800 3.7558 3.8632 4.4286 4.4555 4.7119 4.7942 4.9538 5.0151 5.0556 5.1812 5.2508 5.3239 5.9282 5.9450 10.5027 10.5383 12.2032 12.3113 12.7304 12.7511 13.9039 13.9899 k = 0.4474 0.0912 0.6124 ( 3030 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9086 -0.9039 2.9220 3.0595 3.7548 3.8614 4.4506 4.4842 4.7042 4.7921 4.9543 5.0195 5.0624 5.1810 5.2701 5.3408 5.9553 5.9745 10.3397 10.3754 12.1654 12.2688 12.8704 12.8901 14.0512 14.1434 k = 0.4408 0.1026 0.6124 ( 3026 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4982 -34.4982 -0.9136 -0.9091 2.9062 3.0398 3.7523 3.8585 4.4719 4.5121 4.6969 4.7892 4.9552 5.0231 5.0692 5.1786 5.2925 5.3582 5.9877 6.0090 10.1797 10.2154 12.1303 12.2300 13.0157 13.0349 14.1988 14.2978 k = 0.4342 0.1140 0.6124 ( 3031 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9185 -0.9140 2.8910 3.0214 3.7488 3.8549 4.4919 4.5383 4.6902 4.7857 4.9561 5.0257 5.0762 5.1751 5.3157 5.3753 6.0252 6.0485 10.0248 10.0604 12.0987 12.1956 13.1642 13.1831 14.3454 14.4524 k = 0.4276 0.1253 0.6124 ( 3027 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9232 -0.9188 2.8768 3.0045 3.7447 3.8508 4.5102 4.5622 4.6840 4.7819 4.9570 5.0275 5.0833 5.1711 5.3380 5.3915 6.0674 6.0920 9.8772 9.9124 12.0708 12.1654 13.3148 13.3335 14.4893 14.6060 k = 0.4211 0.1367 0.6124 ( 3037 PWs) bands (ev): -67.8439 -67.8439 -34.7863 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9276 -0.9232 2.8638 2.9892 3.7404 3.8465 4.5267 4.5832 4.6786 4.7779 4.9578 5.0286 5.0903 5.1668 5.3584 5.4063 6.1130 6.1383 9.7388 9.7735 12.0465 12.1393 13.4666 13.4851 14.6277 14.7568 k = 0.4145 0.1481 0.6124 ( 3037 PWs) bands (ev): -67.8439 -67.8439 -34.7863 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9315 -0.9272 2.8522 2.9757 3.7361 3.8424 4.5413 4.6009 4.6742 4.7739 4.9584 5.0292 5.0972 5.1624 5.3763 5.4194 6.1606 6.1858 9.6119 9.6457 12.0258 12.1171 13.6185 13.6368 14.7560 14.9010 k = 0.4079 0.1595 0.6124 ( 3031 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9350 -0.9307 2.8422 2.9641 3.7321 3.8386 4.5540 4.6150 4.6713 4.7699 4.9589 5.0294 5.1037 5.1579 5.3913 5.4305 6.2078 6.2321 9.4986 9.5314 12.0084 12.0986 13.7688 13.7871 14.8666 15.0304 k = 0.4013 0.1709 0.6124 ( 3033 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9379 -0.9337 2.8338 2.9546 3.7285 3.8352 4.5648 4.6247 4.6703 4.7661 4.9593 5.0294 5.1099 5.1533 5.4034 5.4395 6.2521 6.2749 9.4013 9.4330 11.9943 12.0837 13.9151 13.9338 14.9476 15.1263 k = 0.3947 0.1823 0.6124 ( 3032 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9402 -0.9360 2.8273 2.9471 3.7257 3.8325 4.5736 4.6300 4.6716 4.7627 4.9596 5.0293 5.1158 5.1488 5.4127 5.4464 6.2907 6.3114 9.3224 9.3529 11.9835 12.0722 14.0533 14.0727 14.9860 15.1553 k = 0.3882 0.1937 0.6124 ( 3032 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9419 -0.9377 2.8225 2.9417 3.7235 3.8305 4.5802 4.6319 4.6743 4.7600 4.9597 5.0291 5.1211 5.1443 5.4192 5.4513 6.3209 6.3395 9.2641 9.2936 11.9757 12.0640 14.1757 14.1954 14.9812 15.1118 k = 0.3816 0.2051 0.6124 ( 3035 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9429 -0.9387 2.8197 2.9384 3.7222 3.8293 4.5845 4.6320 4.6767 4.7582 4.9598 5.0290 5.1257 5.1403 5.4231 5.4542 6.3402 6.3570 9.2283 9.2571 11.9711 12.0591 14.2670 14.2858 14.9562 15.0464 k = 0.3750 0.2165 0.6124 ( 3032 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9432 -0.9391 2.8187 2.9373 3.7218 3.8288 4.5859 4.6319 4.6776 4.7575 4.9599 5.0290 5.1280 5.1382 5.4244 5.4552 6.3469 6.3630 9.2163 9.2447 11.9696 12.0575 14.3028 14.3203 14.9434 15.0150 k = 0.3750 0.2165 0.6124 ( 3032 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9432 -0.9391 2.8187 2.9373 3.7218 3.8288 4.5859 4.6319 4.6776 4.7575 4.9599 5.0290 5.1280 5.1382 5.4244 5.4552 6.3469 6.3630 9.2163 9.2447 11.9696 12.0575 14.3028 14.3203 14.9434 15.0150 k = 0.3682 0.2126 0.6012 ( 3032 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9537 -0.9495 2.8349 2.9664 3.6648 3.7875 4.5845 4.6372 4.6773 4.7509 4.9588 5.0321 5.1337 5.1478 5.4205 5.4463 6.4036 6.4197 9.2639 9.2919 12.1862 12.2812 14.1717 14.1866 14.8143 14.8784 k = 0.3614 0.2086 0.5901 ( 3028 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9665 -0.9623 2.8478 2.9915 3.6182 3.7554 4.5828 4.6419 4.6783 4.7459 4.9579 5.0341 5.1401 5.1600 5.4179 5.4377 6.4622 6.4784 9.3124 9.3398 12.4034 12.5078 14.0445 14.0560 14.6896 14.7447 k = 0.3545 0.2047 0.5790 ( 3028 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9817 -0.9775 2.8572 3.0108 3.5842 3.7333 4.5805 4.6458 4.6807 4.7431 4.9571 5.0351 5.1469 5.1745 5.4167 5.4295 6.5226 6.5389 9.3620 9.3888 12.6181 12.7356 13.9218 13.9287 14.5712 14.6151 k = 0.3477 0.2008 0.5678 ( 3028 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9995 -0.9954 2.8630 3.0229 3.5647 3.7216 4.5776 4.6482 4.6847 4.7429 4.9565 5.0353 5.1539 5.1913 5.4171 5.4217 6.5849 6.6011 9.4126 9.4389 12.8251 12.9617 13.8048 13.8050 14.4619 14.4915 k = 0.3409 0.1968 0.5567 ( 3024 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4982 -34.4982 -1.0202 -1.0162 2.8657 3.0272 3.5603 3.7201 4.5743 4.6488 4.6903 4.7456 4.9562 5.0352 5.1608 5.2101 5.4142 5.4194 6.6489 6.6651 9.4645 9.4902 13.0143 13.1804 13.6853 13.6972 14.3674 14.3777 k = 0.3341 0.1929 0.5456 ( 3024 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4982 -34.4982 -1.0437 -1.0398 2.8661 3.0246 3.5702 3.7280 4.5704 4.6475 4.6974 4.7513 4.9565 5.0348 5.1673 5.2308 5.4072 5.4239 6.7146 6.7307 9.5178 9.5429 13.1650 13.3752 13.5760 13.6069 14.2826 14.2976 k = 0.3273 0.1890 0.5344 ( 3024 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4982 -34.4981 -1.0702 -1.0665 2.8652 3.0173 3.5922 3.7442 4.5661 4.6445 4.7059 4.7597 4.9574 5.0343 5.1732 5.2533 5.4007 5.4310 6.7818 6.7979 9.5724 9.5970 13.2378 13.4253 13.5522 13.5726 14.2268 14.2683 k = 0.3205 0.1850 0.5233 ( 3028 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4981 -1.0997 -1.0962 2.8644 3.0079 3.6235 3.7675 4.5615 4.6403 4.7159 4.7703 4.9591 5.0340 5.1784 5.2775 5.3948 5.4409 6.8505 6.8666 9.6285 9.6525 13.2144 13.3261 13.5294 13.6370 14.2416 14.2884 k = 0.3136 0.1811 0.5122 ( 3032 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4981 -1.1322 -1.1289 2.8645 2.9986 3.6616 3.7965 4.5566 4.6352 4.7273 4.7826 4.9620 5.0339 5.1827 5.3034 5.3897 5.4538 6.9207 6.9367 9.6860 9.7094 13.1403 13.2198 13.4928 13.6162 14.3009 14.3251 k = 0.3068 0.1771 0.5010 ( 3024 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7861 -34.4984 -34.4984 -34.4981 -34.4981 -1.1677 -1.1646 2.8667 2.9913 3.7044 3.8298 4.5515 4.6293 4.7399 4.7960 4.9664 5.0342 5.1864 5.3310 5.3858 5.4700 6.9922 7.0082 9.7450 9.7678 13.0505 13.1153 13.4293 13.5431 14.3017 14.3140 k = 0.3000 0.1732 0.4899 ( 3024 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7861 -34.4984 -34.4984 -34.4981 -34.4981 -1.2060 -1.2031 2.8717 2.9872 3.7502 3.8664 4.5462 4.6230 4.7538 4.8098 4.9727 5.0351 5.1897 5.3594 5.3842 5.4896 7.0650 7.0809 9.8054 9.8274 12.9568 13.0135 13.3482 13.4485 14.2328 14.2464 k = 0.2932 0.1693 0.4788 ( 3032 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4981 -34.4981 -1.2471 -1.2444 2.8801 2.9871 3.7975 3.9049 4.5408 4.6163 4.7688 4.8235 4.9814 5.0366 5.1932 5.3764 5.3975 5.5125 7.1389 7.1548 9.8671 9.8884 12.8632 12.9149 13.2581 13.3457 14.1374 14.1516 k = 0.2864 0.1653 0.4676 ( 3026 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7861 -34.4984 -34.4984 -34.4981 -34.4981 -1.2907 -1.2883 2.8922 2.9914 3.8454 3.9445 4.5353 4.6094 4.7847 4.8364 4.9925 5.0388 5.1977 5.3786 5.4297 5.5389 7.2139 7.2298 9.9300 9.9506 12.7713 12.8196 13.1640 13.2402 14.0339 14.0464 k = 0.2795 0.1614 0.4565 ( 3026 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7861 -34.4984 -34.4984 -34.4981 -34.4981 -1.3368 -1.3345 2.9084 3.0003 3.8929 3.9843 4.5297 4.6021 4.8012 4.8479 5.0058 5.0420 5.2043 5.3815 5.4660 5.5688 7.2898 7.3057 9.9941 10.0138 12.6818 12.7276 13.0686 13.1344 13.9283 13.9377 k = 0.2727 0.1575 0.4454 ( 3018 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4984 -34.4983 -34.4981 -34.4981 -1.3850 -1.3830 2.9286 3.0140 3.9392 4.0234 4.5240 4.5947 4.8180 4.8577 5.0203 5.0460 5.2147 5.3871 5.5053 5.6023 7.3666 7.3824 10.0591 10.0778 12.5951 12.6390 12.9738 13.0297 13.8232 13.8284 k = 0.2659 0.1535 0.4342 ( 3034 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7861 -34.4984 -34.4984 -34.4981 -34.4981 -1.4351 -1.4333 2.9529 3.0323 3.9836 4.0613 4.5182 4.5871 4.8345 4.8659 5.0344 5.0510 5.2307 5.3962 5.5476 5.6396 7.4441 7.4599 10.1249 10.1424 12.5115 12.5538 12.8806 12.9270 13.7197 13.7198 k = 0.2591 0.1496 0.4231 ( 3038 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7861 -34.4984 -34.4984 -34.4981 -34.4981 -1.4869 -1.4854 2.9812 3.0551 4.0256 4.0973 4.5123 4.5793 4.8504 4.8728 5.0462 5.0566 5.2540 5.4097 5.5933 5.6809 7.5221 7.5379 10.1912 10.2074 12.4313 12.4721 12.7898 12.8268 13.6127 13.6183 k = 0.2523 0.1456 0.4120 ( 3042 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7861 -34.4984 -34.4984 -34.4981 -34.4981 -1.5402 -1.5389 3.0133 3.0821 4.0647 4.1311 4.5063 4.5713 4.8652 4.8787 5.0547 5.0626 5.2857 5.4284 5.6427 5.7264 7.6006 7.6163 10.2577 10.2722 12.3546 12.3939 12.7021 12.7296 13.5077 13.5196 k = 0.2455 0.1417 0.4008 ( 3042 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7861 -34.4984 -34.4984 -34.4981 -34.4981 -1.5947 -1.5935 3.0489 3.1130 4.1006 4.1624 4.5003 4.5631 4.8785 4.8838 5.0595 5.0685 5.3254 5.4531 5.6962 5.7765 7.6793 7.6950 10.3239 10.3365 12.2814 12.3193 12.6181 12.6360 13.4050 13.4237 k = 0.2386 0.1378 0.3897 ( 3032 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4984 -34.4983 -34.4981 -34.4981 -1.6501 -1.6491 3.0879 3.1476 4.1333 4.1911 4.4941 4.5548 4.8884 4.8903 5.0614 5.0739 5.3722 5.4841 5.7540 5.8314 7.7580 7.7738 10.3894 10.3997 12.2121 12.2482 12.5383 12.5463 13.3048 13.3310 k = 0.2318 0.1338 0.3786 ( 3032 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4984 -34.4983 -34.4981 -34.4981 -1.7062 -1.7053 3.1298 3.1855 4.1626 4.2169 4.4879 4.5463 4.8928 4.9006 5.0611 5.0783 5.4248 5.5216 5.8167 5.8913 7.8366 7.8523 10.4535 10.4610 12.1465 12.1808 12.4612 12.4635 13.2073 13.2418 k = 0.2250 0.1299 0.3674 ( 3028 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4983 -34.4983 -34.4981 -34.4981 -1.7627 -1.7619 3.1744 3.2264 4.1886 4.2401 4.4815 4.5377 4.8970 4.9095 5.0593 5.0816 5.4823 5.5652 5.8844 5.9567 7.9149 7.9306 10.5155 10.5197 12.0849 12.1169 12.3810 12.3944 13.1128 13.1562 k = 0.2182 0.1260 0.3563 ( 3028 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4983 -34.4983 -34.4981 -34.4981 -1.8194 -1.8188 3.2213 3.2697 4.2114 4.2605 4.4751 4.5289 4.9011 4.9172 5.0565 5.0836 5.5437 5.6146 5.9575 6.0276 7.9926 8.0083 10.5744 10.5745 12.0273 12.0566 12.3065 12.3318 13.0213 13.0745 k = 0.2114 0.1220 0.3452 ( 3026 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4983 -34.4983 -34.4981 -34.4980 -1.8761 -1.8756 3.2702 3.3152 4.2313 4.2785 4.4686 4.5200 4.9053 4.9241 5.0531 5.0845 5.6085 5.6693 6.0360 6.1043 8.0695 8.0851 10.6244 10.6290 11.9738 12.0001 12.2383 12.2767 12.9332 12.9972 k = 0.2045 0.1181 0.3340 ( 3022 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7860 -34.4983 -34.4983 -34.4980 -34.4980 -1.9326 -1.9321 3.3207 3.3625 4.2484 4.2940 4.4619 4.5110 4.9096 4.9303 5.0493 5.0844 5.6762 5.7287 6.1200 6.1866 8.1454 8.1609 10.6680 10.6781 11.9242 11.9472 12.1771 12.2300 12.8486 12.9247 k = 0.1977 0.1142 0.3229 ( 3026 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7860 -34.4983 -34.4982 -34.4980 -34.4980 -1.9886 -1.9883 3.3723 3.4111 4.2631 4.3073 4.4552 4.5019 4.9139 4.9359 5.0454 5.0835 5.7467 5.7923 6.2094 6.2744 8.2199 8.2354 10.7040 10.7202 11.8784 11.8980 12.1236 12.1928 12.7681 12.8576 k = 0.1909 0.1102 0.3118 ( 3026 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7860 -34.4983 -34.4982 -34.4980 -34.4980 -2.0441 -2.0438 3.4248 3.4608 4.2755 4.3186 4.4485 4.4928 4.9184 4.9412 5.0415 5.0819 5.8199 5.8601 6.3040 6.3676 8.2929 8.3082 10.7312 10.7538 11.8360 11.8526 12.0781 12.1656 12.6921 12.7967 k = 0.1841 0.1063 0.3006 ( 3018 PWs) bands (ev): -67.8439 -67.8439 -34.7860 -34.7860 -34.4982 -34.4982 -34.4980 -34.4980 -2.0988 -2.0985 3.4778 3.5110 4.2858 4.3279 4.4416 4.4836 4.9230 4.9462 5.0378 5.0799 5.8959 5.9317 6.4035 6.4658 8.3641 8.3793 10.7487 10.7778 11.7967 11.8107 12.0407 12.1484 12.6219 12.7429 k = 0.1773 0.1023 0.2895 ( 3018 PWs) bands (ev): -67.8439 -67.8439 -34.7860 -34.7860 -34.4982 -34.4982 -34.4980 -34.4980 -2.1525 -2.1523 3.5309 3.5615 4.2944 4.3355 4.4348 4.4744 4.9277 4.9510 5.0342 5.0775 5.9749 6.0072 6.5076 6.5686 8.4331 8.4481 10.7561 10.7911 11.7602 11.7723 12.0108 12.1395 12.5592 12.6974 k = 0.1705 0.0984 0.2784 ( 3010 PWs) bands (ev): -67.8439 -67.8439 -34.7860 -34.7860 -34.4982 -34.4982 -34.4980 -34.4980 -2.2051 -2.2050 3.5838 3.6119 4.3013 4.3415 4.4279 4.4652 4.9325 4.9557 5.0309 5.0750 6.0571 6.0867 6.6159 6.6758 8.4998 8.5146 10.7536 10.7934 11.7261 11.7371 11.9869 12.1354 12.5071 12.6618 k = 0.1636 0.0945 0.2672 ( 3006 PWs) bands (ev): -67.8439 -67.8439 -34.7860 -34.7860 -34.4982 -34.4981 -34.4980 -34.4980 -2.2566 -2.2565 3.6361 3.6619 4.3068 4.3461 4.4210 4.4560 4.9374 4.9603 5.0278 5.0722 6.1425 6.1700 6.7279 6.7868 8.5639 8.5784 10.7419 10.7852 11.6944 11.7048 11.9668 12.1298 12.4704 12.6372 k = 0.1568 0.0905 0.2561 ( 3018 PWs) bands (ev): -67.8439 -67.8439 -34.7860 -34.7860 -34.4982 -34.4981 -34.4980 -34.4980 -2.3067 -2.3066 3.6876 3.7111 4.3110 4.3494 4.4141 4.4469 4.9424 4.9648 5.0251 5.0695 6.2316 6.2575 6.8434 6.9013 8.6252 8.6394 10.7220 10.7675 11.6647 11.6750 11.9478 12.1156 12.4544 12.6247 k = 0.1500 0.0866 0.2449 ( 3014 PWs) bands (ev): -67.8439 -67.8439 -34.7860 -34.7860 -34.4981 -34.4981 -34.4980 -34.4980 -2.3553 -2.3552 3.7380 3.7593 4.3141 4.3516 4.4073 4.4380 4.9474 4.9693 5.0228 5.0667 6.3245 6.3491 6.9619 7.0189 8.6835 8.6973 10.6954 10.7416 11.6371 11.6475 11.9276 12.0890 12.4604 12.6243 k = 0.1432 0.0827 0.2338 ( 3014 PWs) bands (ev): -67.8439 -67.8439 -34.7860 -34.7860 -34.4981 -34.4981 -34.4980 -34.4980 -2.4024 -2.4023 3.7870 3.8063 4.3162 4.3527 4.4005 4.4291 4.9525 4.9737 5.0208 5.0640 6.4213 6.4448 7.0829 7.1390 8.7386 8.7519 10.6633 10.7090 11.6113 11.6219 11.9047 12.0515 12.4842 12.6345 k = 0.1364 0.0787 0.2227 ( 3014 PWs) bands (ev): -67.8439 -67.8439 -34.7860 -34.7860 -34.4981 -34.4981 -34.4980 -34.4980 -2.4478 -2.4477 3.8344 3.8518 4.3175 4.3529 4.3939 4.4204 4.9575 4.9780 5.0191 5.0613 6.5221 6.5449 7.2062 7.2614 8.7904 8.8032 10.6268 10.6711 11.5872 11.5980 11.8784 12.0074 12.5182 12.6526 k = 0.1295 0.0748 0.2115 ( 3012 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4981 -34.4981 -34.4980 -34.4980 -2.4914 -2.4914 3.8800 3.8956 4.3181 4.3524 4.3873 4.4119 4.9626 4.9823 5.0177 5.0588 6.6271 6.6492 7.3312 7.3855 8.8389 8.8512 10.5870 10.6293 11.5646 11.5756 11.8492 11.9600 12.5556 12.6742 k = 0.1227 0.0709 0.2004 ( 3012 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4981 -34.4981 -34.4980 -34.4980 -2.5332 -2.5332 3.9237 3.9376 4.3181 4.3511 4.3810 4.4036 4.9676 4.9864 5.0167 5.0564 6.7362 6.7577 7.4575 7.5108 8.8841 8.8957 10.5446 10.5844 11.5434 11.5545 11.8174 11.9115 12.5896 12.6941 k = 0.1159 0.0669 0.1893 ( 3014 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4981 -34.4981 -34.4980 -34.4980 -2.5732 -2.5731 3.9653 3.9777 4.3176 4.3493 4.3748 4.3955 4.9725 4.9905 5.0159 5.0540 6.8494 6.8704 7.5846 7.6370 8.9259 8.9368 10.5002 10.5374 11.5233 11.5343 11.7841 11.8630 12.6139 12.7057 k = 0.1091 0.0630 0.1781 ( 3008 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.6111 -2.6111 4.0047 4.0156 4.3167 4.3469 4.3688 4.3878 4.9774 4.9945 5.0155 5.0519 6.9666 6.9872 7.7121 7.7634 8.9646 8.9747 10.4544 10.4888 11.5042 11.5151 11.7497 11.8154 12.6219 12.7018 k = 0.1023 0.0590 0.1670 ( 3016 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.6470 -2.6470 4.0419 4.0514 4.3155 4.3442 4.3630 4.3803 4.9821 4.9983 5.0152 5.0498 7.0878 7.1079 7.8392 7.8894 9.0003 9.0096 10.4074 10.4388 11.4859 11.4967 11.7150 11.7691 12.6074 12.6759 k = 0.0955 0.0551 0.1559 ( 3016 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.6809 -2.6809 4.0767 4.0850 4.3141 4.3412 4.3576 4.3732 4.9867 5.0019 5.0152 5.0478 7.2127 7.2323 7.9655 8.0145 9.0332 9.0416 10.3593 10.3878 11.4685 11.4789 11.6804 11.7242 12.5664 12.6233 k = 0.0886 0.0512 0.1447 ( 3020 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.7125 -2.7125 4.1091 4.1162 4.3125 4.3379 4.3524 4.3665 4.9911 5.0054 5.0154 5.0459 7.3411 7.3601 8.0902 8.1378 9.0637 9.0711 10.3100 10.3358 11.4518 11.4619 11.6462 11.6810 12.4983 12.5440 k = 0.0818 0.0472 0.1336 ( 3020 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.7421 -2.7421 4.1391 4.1451 4.3108 4.3345 4.3476 4.3602 4.9954 5.0087 5.0158 5.0442 7.4727 7.4910 8.2124 8.2585 9.0920 9.0985 10.2594 10.2824 11.4359 11.4456 11.6127 11.6396 12.4066 12.4418 k = 0.0750 0.0433 0.1225 ( 3018 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.7693 -2.7693 4.1666 4.1717 4.3091 4.3310 4.3432 4.3543 4.9994 5.0118 5.0164 5.0425 7.6071 7.6247 8.3312 8.3755 9.1187 9.1242 10.2070 10.2275 11.4208 11.4299 11.5801 11.6001 12.2970 12.3229 k = 0.0682 0.0394 0.1113 ( 3022 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.7944 -2.7944 4.1917 4.1958 4.3074 4.3275 4.3392 4.3490 5.0032 5.0146 5.0171 5.0409 7.7439 7.7606 8.4455 8.4876 9.1443 9.1489 10.1524 10.1703 11.4064 11.4150 11.5485 11.5625 12.1761 12.1942 k = 0.0614 0.0354 0.1002 ( 3020 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.8171 -2.8171 4.2143 4.2176 4.3059 4.3240 4.3356 4.3441 5.0068 5.0172 5.0179 5.0394 7.8823 7.8981 8.5540 8.5936 9.1694 9.1732 10.0948 10.1103 11.3928 11.4009 11.5182 11.5271 12.0500 12.0616 k = 0.0545 0.0315 0.0891 ( 3022 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.8375 -2.8375 4.2344 4.2368 4.3044 4.3206 4.3326 4.3397 5.0101 5.0189 5.0195 5.0379 8.0217 8.0363 8.6554 8.6919 9.1947 9.1980 10.0332 10.0465 11.3800 11.3875 11.4894 11.4941 11.9240 11.9306 k = 0.0477 0.0276 0.0779 ( 3030 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.8556 -2.8556 4.2520 4.2536 4.3032 4.3173 4.3301 4.3360 5.0131 5.0199 5.0215 5.0364 8.1607 8.1741 8.7484 8.7810 9.2210 9.2239 9.9668 9.9779 11.3678 11.3747 11.4624 11.4639 11.8027 11.8054 k = 0.0409 0.0236 0.0668 ( 3036 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.8713 -2.8713 4.2670 4.2678 4.3021 4.3143 4.3283 4.3329 5.0158 5.0210 5.0233 5.0350 8.2979 8.3096 8.8321 8.8600 9.2487 9.2517 9.8946 9.9035 11.3561 11.3625 11.4368 11.4376 11.6901 11.6901 k = 0.0341 0.0197 0.0557 ( 3037 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.8846 -2.8846 4.2793 4.2794 4.3014 4.3114 4.3273 4.3305 5.0182 5.0222 5.0247 5.0336 8.4305 8.4403 8.9069 8.9293 9.2778 9.2810 9.8156 9.8225 11.3446 11.3503 11.4137 11.4156 11.5882 11.5899 k = 0.0273 0.0157 0.0445 ( 3029 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.8955 -2.8955 4.2883 4.2889 4.3009 4.3089 4.3270 4.3291 5.0203 5.0234 5.0257 5.0323 8.5543 8.5616 8.9754 8.9917 9.3073 9.3107 9.7295 9.7344 11.3326 11.3374 11.3950 11.3972 11.5033 11.5054 k = 0.0205 0.0118 0.0334 ( 3021 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.9040 -2.9040 4.2946 4.2956 4.3007 4.3067 4.3275 4.3285 5.0221 5.0245 5.0265 5.0309 8.6623 8.6667 9.0433 9.0533 9.3348 9.3381 9.6366 9.6396 11.3196 11.3229 11.3811 11.3830 11.4383 11.4397 k = 0.0136 0.0079 0.0223 ( 3015 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.9101 -2.9101 4.2987 4.2998 4.3008 4.3048 4.3284 4.3287 5.0238 5.0255 5.0269 5.0296 8.7450 8.7467 9.1181 9.1225 9.3576 9.3603 9.5385 9.5399 11.3055 11.3069 11.3719 11.3732 11.3953 11.3955 k = 0.0068 0.0039 0.0111 ( 3003 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4979 -34.4979 -2.9138 -2.9138 4.3010 4.3014 4.3017 4.3033 4.3292 4.3292 5.0253 5.0263 5.0270 5.0282 8.7949 8.7952 9.2011 9.2020 9.3730 9.3745 9.4408 9.4410 11.2930 11.2932 11.3668 11.3675 11.3721 11.3726 k = 0.0000 0.0000 0.0000 ( 2975 PWs) bands (ev): -67.8439 -67.8439 -34.7858 -34.7858 -34.4979 -34.4979 -34.4979 -34.4979 -2.9150 -2.9150 4.3021 4.3021 4.3021 4.3021 4.3295 4.3295 5.0268 5.0268 5.0268 5.0268 8.8111 8.8111 9.2582 9.2582 9.3789 9.3789 9.3789 9.3789 11.2878 11.2878 11.3654 11.3654 11.3654 11.3654 k = 0.0000 0.0000 0.0000 ( 2975 PWs) bands (ev): -67.8439 -67.8439 -34.7858 -34.7858 -34.4979 -34.4979 -34.4979 -34.4979 -2.9150 -2.9150 4.3021 4.3021 4.3021 4.3021 4.3295 4.3295 5.0268 5.0268 5.0268 5.0268 8.8111 8.8111 9.2582 9.2582 9.3789 9.3789 9.3789 9.3789 11.2878 11.2878 11.3654 11.3654 11.3654 11.3654 k = 0.0111 0.0064 0.0045 ( 3005 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4979 -34.4979 -2.9138 -2.9138 4.3011 4.3014 4.3014 4.3033 4.3292 4.3292 5.0253 5.0266 5.0266 5.0282 8.7950 8.7950 9.2016 9.2016 9.3745 9.3761 9.4393 9.4393 11.2933 11.2933 11.3691 11.3696 11.3696 11.3701 k = 0.0222 0.0128 0.0091 ( 3005 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4979 -34.4979 -2.9101 -2.9101 4.2993 4.2993 4.3006 4.3049 4.3286 4.3286 5.0238 5.0261 5.0261 5.0297 8.7448 8.7448 9.1216 9.1216 9.3631 9.3664 9.5331 9.5331 11.3094 11.3094 11.3809 11.3828 11.3828 11.3830 k = 0.0333 0.0192 0.0136 ( 3014 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4979 -34.4979 -2.9041 -2.9041 4.2951 4.2951 4.3004 4.3069 4.3281 4.3281 5.0222 5.0254 5.0254 5.0311 8.6594 8.6594 9.0555 9.0555 9.3451 9.3500 9.6241 9.6241 11.3343 11.3343 11.4006 11.4037 11.4064 11.4064 k = 0.0444 0.0257 0.0181 ( 3032 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.8956 -2.8956 4.2883 4.2883 4.3006 4.3093 4.3283 4.3283 5.0207 5.0243 5.0243 5.0324 8.5453 8.5453 9.0038 9.0038 9.3210 9.3274 9.7061 9.7061 11.3651 11.3651 11.4274 11.4315 11.4433 11.4433 k = 0.0556 0.0321 0.0227 ( 3032 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.8848 -2.8848 4.2788 4.2788 4.3011 4.3119 4.3294 4.3294 5.0192 5.0229 5.0229 5.0338 8.4121 8.4121 8.9601 8.9601 9.2913 9.2991 9.7766 9.7766 11.3990 11.3990 11.4606 11.4655 11.4955 11.4955 k = 0.0667 0.0385 0.0272 ( 3029 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.8715 -2.8715 4.2663 4.2663 4.3020 4.3149 4.3313 4.3313 5.0176 5.0212 5.0212 5.0351 8.2675 8.2675 8.9193 8.9193 9.2568 9.2659 9.8349 9.8349 11.4348 11.4348 11.4990 11.5047 11.5629 11.5629 k = 0.0778 0.0449 0.0318 ( 3026 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.8559 -2.8559 4.2510 4.2510 4.3032 4.3182 4.3341 4.3341 5.0161 5.0193 5.0193 5.0365 8.1162 8.1162 8.8787 8.8787 9.2181 9.2285 9.8810 9.8810 11.4728 11.4728 11.5416 11.5481 11.6437 11.6437 k = 0.0889 0.0513 0.0363 ( 3020 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.8379 -2.8379 4.2329 4.2329 4.3047 4.3218 4.3375 4.3375 5.0147 5.0171 5.0171 5.0378 7.9610 7.9610 8.8370 8.8370 9.1760 9.1875 9.9158 9.9158 11.5128 11.5128 11.5872 11.5943 11.7359 11.7359 k = 0.1000 0.0577 0.0408 ( 3020 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.8176 -2.8176 4.2120 4.2120 4.3065 4.3256 4.3416 4.3416 5.0133 5.0147 5.0147 5.0392 7.8038 7.8038 8.7938 8.7938 9.1309 9.1435 9.9404 9.9404 11.5543 11.5543 11.6344 11.6422 11.8374 11.8374 k = 0.1111 0.0642 0.0454 ( 3020 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.7950 -2.7950 4.1882 4.1882 4.3086 4.3297 4.3461 4.3461 5.0120 5.0121 5.0121 5.0406 7.6461 7.6461 8.7491 8.7491 9.0836 9.0972 9.9563 9.9563 11.5964 11.5964 11.6820 11.6903 11.9468 11.9468 k = 0.1222 0.0706 0.0499 ( 3008 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4979 -34.4979 -2.7701 -2.7701 4.1615 4.1615 4.3109 4.3340 4.3512 4.3512 5.0093 5.0093 5.0108 5.0420 7.4889 7.4889 8.7031 8.7031 9.0346 9.0490 9.9649 9.9649 11.6381 11.6381 11.7285 11.7372 12.0623 12.0623 k = 0.1333 0.0770 0.0544 ( 3014 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.7429 -2.7429 4.1317 4.1317 4.3135 4.3385 4.3566 4.3566 5.0063 5.0063 5.0098 5.0435 7.3330 7.3330 8.6560 8.6560 8.9842 8.9995 9.9675 9.9675 11.6782 11.6782 11.7724 11.7816 12.1828 12.1828 k = 0.1444 0.0834 0.0590 ( 3020 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.7136 -2.7136 4.0988 4.0988 4.3163 4.3431 4.3625 4.3625 5.0032 5.0032 5.0089 5.0451 7.1793 7.1793 8.6080 8.6080 8.9330 8.9490 9.9653 9.9653 11.7154 11.7154 11.8124 11.8221 12.3070 12.3070 k = 0.1556 0.0898 0.0635 ( 3014 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.6822 -2.6822 4.0625 4.0625 4.3193 4.3478 4.3687 4.3687 5.0000 5.0000 5.0083 5.0468 7.0286 7.0286 8.5594 8.5594 8.8812 8.8979 9.9594 9.9594 11.7485 11.7485 11.8472 11.8572 12.4338 12.4338 k = 0.1667 0.0962 0.0680 ( 3017 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4981 -34.4981 -34.4980 -34.4980 -2.6486 -2.6486 4.0229 4.0229 4.3225 4.3526 4.3753 4.3753 4.9966 4.9966 5.0078 5.0485 6.8813 6.8813 8.5104 8.5104 8.8292 8.8465 9.9506 9.9506 11.7764 11.7764 11.8756 11.8858 12.5621 12.5621 k = 0.1778 0.1026 0.0726 ( 3005 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4980 -34.4980 -34.4980 -34.4980 -2.6130 -2.6130 3.9796 3.9796 4.3258 4.3575 4.3821 4.3821 4.9932 4.9932 5.0076 5.0504 6.7382 6.7382 8.4613 8.4613 8.7772 8.7951 9.9396 9.9396 11.7983 11.7983 11.8966 11.9070 12.6907 12.6907 k = 0.1889 0.1091 0.0771 ( 3011 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4981 -34.4981 -34.4980 -34.4980 -2.5754 -2.5754 3.9326 3.9326 4.3293 4.3624 4.3892 4.3892 4.9898 4.9898 5.0077 5.0524 6.5998 6.5998 8.4122 8.4122 8.7255 8.7439 9.9270 9.9270 11.8134 11.8134 11.9098 11.9202 12.8181 12.8181 k = 0.2000 0.1155 0.0816 ( 3011 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4981 -34.4981 -34.4980 -34.4980 -2.5360 -2.5360 3.8817 3.8817 4.3328 4.3672 4.3964 4.3964 4.9863 4.9863 5.0081 5.0546 6.4667 6.4667 8.3635 8.3635 8.6742 8.6931 9.9133 9.9133 11.8216 11.8216 11.9149 11.9253 12.9421 12.9421 k = 0.2111 0.1219 0.0862 ( 3005 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4981 -34.4981 -34.4980 -34.4980 -2.4947 -2.4947 3.8269 3.8269 4.3364 4.3719 4.4038 4.4038 4.9828 4.9828 5.0088 5.0569 6.3392 6.3392 8.3151 8.3151 8.6236 8.6428 9.8989 9.8989 11.8227 11.8227 11.9122 11.9225 13.0597 13.0597 k = 0.2222 0.1283 0.0907 ( 3010 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4981 -34.4981 -34.4980 -34.4980 -2.4516 -2.4516 3.7680 3.7680 4.3401 4.3765 4.4113 4.4113 4.9793 4.9793 5.0099 5.0593 6.2179 6.2179 8.2673 8.2673 8.5737 8.5933 9.8840 9.8840 11.8172 11.8172 11.9023 11.9123 13.1660 13.1660 k = 0.2333 0.1347 0.0953 ( 3004 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4981 -34.4981 -34.4979 -34.4979 -2.4070 -2.4070 3.7051 3.7051 4.3438 4.3810 4.4188 4.4188 4.9759 4.9759 5.0114 5.0619 6.1031 6.1031 8.2203 8.2203 8.5248 8.5446 9.8689 9.8689 11.8058 11.8058 11.8860 11.8958 13.2549 13.2549 k = 0.2444 0.1411 0.0998 ( 2995 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4981 -34.4981 -34.4979 -34.4979 -2.3608 -2.3608 3.6382 3.6382 4.3475 4.3853 4.4263 4.4263 4.9724 4.9724 5.0133 5.0647 5.9951 5.9951 8.1741 8.1741 8.4770 8.4970 9.8539 9.8539 11.7890 11.7890 11.8644 11.8738 13.3196 13.3196 k = 0.2556 0.1475 0.1043 ( 3001 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4981 -34.4981 -34.4979 -34.4979 -2.3132 -2.3132 3.5674 3.5674 4.3511 4.3894 4.4338 4.4338 4.9690 4.9690 5.0155 5.0675 5.8941 5.8941 8.1289 8.1289 8.4303 8.4504 9.8390 9.8390 11.7679 11.7679 11.8383 11.8474 13.3566 13.3566 k = 0.2667 0.1540 0.1089 ( 3013 PWs) bands (ev): -67.8439 -67.8439 -34.7860 -34.7860 -34.4982 -34.4982 -34.4980 -34.4980 -2.2644 -2.2644 3.4930 3.4930 4.3547 4.3932 4.4412 4.4412 4.9656 4.9656 5.0182 5.0706 5.8002 5.8002 8.0848 8.0848 8.3850 8.4051 9.8245 9.8245 11.7433 11.7433 11.8089 11.8176 13.3682 13.3682 k = 0.2778 0.1604 0.1134 ( 3013 PWs) bands (ev): -67.8439 -67.8439 -34.7860 -34.7860 -34.4982 -34.4982 -34.4980 -34.4980 -2.2144 -2.2144 3.4153 3.4153 4.3583 4.3967 4.4485 4.4485 4.9622 4.9622 5.0212 5.0737 5.7135 5.7135 8.0419 8.0419 8.3410 8.3611 9.8104 9.8104 11.7161 11.7161 11.7770 11.7853 13.3608 13.3608 k = 0.2889 0.1668 0.1179 ( 3019 PWs) bands (ev): -67.8439 -67.8439 -34.7860 -34.7860 -34.4982 -34.4982 -34.4980 -34.4980 -2.1636 -2.1636 3.3348 3.3348 4.3618 4.4000 4.4556 4.4556 4.9587 4.9587 5.0247 5.0770 5.6339 5.6339 8.0004 8.0004 8.2985 8.3185 9.7967 9.7967 11.6869 11.6869 11.7434 11.7514 13.3408 13.3408 k = 0.3000 0.1732 0.1225 ( 3013 PWs) bands (ev): -67.8439 -67.8439 -34.7860 -34.7860 -34.4982 -34.4982 -34.4980 -34.4980 -2.1120 -2.1120 3.2519 3.2519 4.3652 4.4030 4.4624 4.4624 4.9552 4.9552 5.0285 5.0803 5.5612 5.5612 7.9602 7.9602 8.2576 8.2774 9.7837 9.7837 11.6566 11.6566 11.7090 11.7166 13.3132 13.3132 k = 0.3111 0.1796 0.1270 ( 3007 PWs) bands (ev): -67.8439 -67.8439 -34.7860 -34.7860 -34.4982 -34.4982 -34.4979 -34.4979 -2.0599 -2.0599 3.1673 3.1673 4.3686 4.4056 4.4690 4.4690 4.9515 4.9515 5.0327 5.0837 5.4954 5.4954 7.9216 7.9216 8.2184 8.2378 9.7712 9.7712 11.6257 11.6257 11.6743 11.6814 13.2814 13.2814 k = 0.3222 0.1860 0.1315 ( 3007 PWs) bands (ev): -67.8439 -67.8439 -34.7860 -34.7860 -34.4983 -34.4983 -34.4979 -34.4979 -2.0076 -2.0076 3.0816 3.0816 4.3718 4.4079 4.4753 4.4753 4.9475 4.9475 5.0371 5.0870 5.4362 5.4362 7.8845 7.8845 8.1810 8.1999 9.7594 9.7594 11.5947 11.5947 11.6397 11.6465 13.2475 13.2475 k = 0.3333 0.1925 0.1361 ( 3004 PWs) bands (ev): -67.8439 -67.8439 -34.7860 -34.7860 -34.4983 -34.4983 -34.4979 -34.4979 -1.9552 -1.9552 2.9954 2.9954 4.3749 4.4099 4.4813 4.4813 4.9433 4.9433 5.0419 5.0904 5.3833 5.3833 7.8491 7.8491 8.1453 8.1638 9.7483 9.7483 11.5641 11.5641 11.6059 11.6122 13.2128 13.2128 k = 0.3444 0.1989 0.1406 ( 3007 PWs) bands (ev): -67.8439 -67.8439 -34.7860 -34.7860 -34.4983 -34.4983 -34.4979 -34.4979 -1.9032 -1.9032 2.9096 2.9096 4.3779 4.4116 4.4869 4.4869 4.9386 4.9386 5.0469 5.0937 5.3365 5.3365 7.8156 7.8156 8.1116 8.1294 9.7379 9.7379 11.5342 11.5342 11.5730 11.5790 13.1785 13.1785 k = 0.3556 0.2053 0.1452 ( 3007 PWs) bands (ev): -67.8439 -67.8439 -34.7860 -34.7860 -34.4983 -34.4983 -34.4979 -34.4979 -1.8518 -1.8518 2.8249 2.8249 4.3808 4.4130 4.4922 4.4922 4.9335 4.9335 5.0521 5.0969 5.2955 5.2955 7.7838 7.7838 8.0799 8.0970 9.7281 9.7281 11.5054 11.5054 11.5415 11.5470 13.1451 13.1451 k = 0.3667 0.2117 0.1497 ( 3010 PWs) bands (ev): -67.8439 -67.8439 -34.7860 -34.7860 -34.4983 -34.4983 -34.4979 -34.4979 -1.8013 -1.8013 2.7420 2.7420 4.3835 4.4140 4.4970 4.4970 4.9278 4.9278 5.0574 5.1000 5.2600 5.2600 7.7541 7.7541 8.0502 8.0665 9.7191 9.7191 11.4780 11.4780 11.5115 11.5167 13.1132 13.1132 k = 0.3778 0.2181 0.1542 ( 3010 PWs) bands (ev): -67.8439 -67.8439 -34.7860 -34.7860 -34.4983 -34.4983 -34.4979 -34.4979 -1.7523 -1.7523 2.6618 2.6618 4.3862 4.4148 4.5015 4.5015 4.9215 4.9215 5.0628 5.1029 5.2297 5.2297 7.7263 7.7263 8.0227 8.0381 9.7108 9.7108 11.4521 11.4521 11.4834 11.4882 13.0830 13.0830 k = 0.3889 0.2245 0.1588 ( 3010 PWs) bands (ev): -67.8439 -67.8439 -34.7860 -34.7860 -34.4984 -34.4984 -34.4979 -34.4979 -1.7052 -1.7052 2.5850 2.5850 4.3887 4.4152 4.5056 4.5056 4.9147 4.9147 5.0683 5.1055 5.2042 5.2042 7.7007 7.7007 7.9974 8.0118 9.7033 9.7033 11.4279 11.4279 11.4573 11.4616 13.0548 13.0548 k = 0.4000 0.2309 0.1633 ( 3019 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4984 -34.4984 -34.4979 -34.4979 -1.6603 -1.6603 2.5124 2.5124 4.3912 4.4154 4.5092 4.5092 4.9075 4.9075 5.0736 5.1078 5.1831 5.1831 7.6772 7.6772 7.9744 7.9876 9.6965 9.6965 11.4057 11.4057 11.4333 11.4372 13.0289 13.0289 k = 0.4111 0.2374 0.1678 ( 3004 PWs) bands (ev): -67.8439 -67.8439 -34.7860 -34.7860 -34.4984 -34.4984 -34.4979 -34.4979 -1.6182 -1.6182 2.4448 2.4448 4.3935 4.4154 4.5125 4.5125 4.9002 4.9002 5.0788 5.1098 5.1660 5.1660 7.6560 7.6560 7.9537 7.9657 9.6904 9.6904 11.3856 11.3856 11.4117 11.4152 13.0054 13.0054 k = 0.4222 0.2438 0.1724 ( 3004 PWs) bands (ev): -67.8439 -67.8439 -34.7860 -34.7860 -34.4984 -34.4984 -34.4979 -34.4979 -1.5794 -1.5794 2.3830 2.3830 4.3957 4.4151 4.5154 4.5154 4.8928 4.8928 5.0839 5.1115 5.1522 5.1522 7.6371 7.6371 7.9354 7.9462 9.6850 9.6850 11.3675 11.3675 11.3923 11.3954 12.9845 12.9845 k = 0.4333 0.2502 0.1769 ( 3013 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4984 -34.4984 -34.4979 -34.4979 -1.5444 -1.5444 2.3276 2.3276 4.3978 4.4147 4.5178 4.5178 4.8858 4.8858 5.0887 5.1127 5.1414 5.1414 7.6206 7.6206 7.9196 7.9289 9.6803 9.6803 11.3517 11.3517 11.3754 11.3781 12.9661 12.9661 k = 0.4444 0.2566 0.1814 ( 3019 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4984 -34.4984 -34.4979 -34.4979 -1.5137 -1.5137 2.2793 2.2793 4.3998 4.4140 4.5199 4.5199 4.8794 4.8794 5.0932 5.1134 5.1331 5.1331 7.6065 7.6065 7.9062 7.9141 9.6764 9.6764 11.3382 11.3382 11.3611 11.3633 12.9505 12.9505 k = 0.4556 0.2630 0.1860 ( 3019 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4984 -34.4984 -34.4979 -34.4979 -1.4878 -1.4878 2.2389 2.2389 4.4017 4.4132 4.5216 4.5216 4.8738 4.8738 5.0973 5.1137 5.1268 5.1268 7.5950 7.5950 7.8954 7.9018 9.6732 9.6732 11.3271 11.3271 11.3493 11.3511 12.9376 12.9376 k = 0.4667 0.2694 0.1905 ( 3019 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4984 -34.4984 -34.4979 -34.4979 -1.4672 -1.4672 2.2068 2.2068 4.4036 4.4122 4.5229 4.5229 4.8692 4.8692 5.1011 5.1134 5.1223 5.1223 7.5859 7.5859 7.8871 7.8920 9.6707 9.6707 11.3184 11.3184 11.3401 11.3415 12.9275 12.9275 k = 0.4778 0.2758 0.1951 ( 3025 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4984 -34.4984 -34.4980 -34.4980 -1.4522 -1.4522 2.1835 2.1835 4.4053 4.4111 4.5238 4.5238 4.8658 4.8658 5.1044 5.1127 5.1192 5.1192 7.5794 7.5794 7.8814 7.8847 9.6689 9.6689 11.3122 11.3122 11.3336 11.3345 12.9203 12.9203 k = 0.4889 0.2823 0.1996 ( 3025 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4985 -34.4985 -34.4980 -34.4980 -1.4430 -1.4430 2.1694 2.1694 4.4069 4.4098 4.5244 4.5244 4.8638 4.8638 5.1072 5.1114 5.1175 5.1175 7.5755 7.5755 7.8783 7.8800 9.6679 9.6679 11.3085 11.3085 11.3298 11.3302 12.9160 12.9160 k = 0.5000 0.2887 0.2041 ( 3040 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4985 -34.4985 -34.4980 -34.4980 -1.4400 -1.4400 2.1647 2.1647 4.4084 4.4084 4.5245 4.5245 4.8631 4.8631 5.1096 5.1096 5.1169 5.1169 7.5742 7.5742 7.8779 7.8779 9.6675 9.6675 11.3072 11.3072 11.3287 11.3287 12.9145 12.9145 k = 0.5000 0.2887 0.2041 ( 3040 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4985 -34.4985 -34.4980 -34.4980 -1.4400 -1.4400 2.1647 2.1647 4.4084 4.4084 4.5245 4.5245 4.8631 4.8631 5.1096 5.1096 5.1169 5.1169 7.5742 7.5742 7.8779 7.8779 9.6675 9.6675 11.3072 11.3072 11.3287 11.3287 12.9145 12.9145 k = 0.5039 0.2774 0.2105 ( 3019 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4984 -34.4984 -34.4979 -34.4979 -1.4392 -1.4391 2.1650 2.1668 4.4082 4.4082 4.5232 4.5253 4.8612 4.8646 5.1095 5.1095 5.1148 5.1187 7.5637 7.5687 7.8680 7.8681 9.6785 9.6846 11.2998 11.3075 11.3288 11.3301 12.9259 12.9336 k = 0.5078 0.2661 0.2169 ( 3019 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4984 -34.4984 -34.4979 -34.4979 -1.4368 -1.4365 2.1678 2.1714 4.4076 4.4077 4.5213 4.5254 4.8590 4.8658 5.1091 5.1093 5.1125 5.1203 7.5365 7.5464 7.8403 7.8409 9.7161 9.7280 11.2766 11.2910 11.3409 11.3433 12.9669 12.9819 k = 0.5117 0.2548 0.2233 ( 3019 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4984 -34.4984 -34.4979 -34.4979 -1.4327 -1.4324 2.1730 2.1784 4.4066 4.4068 4.5188 4.5252 4.8564 4.8667 5.1077 5.1089 5.1108 5.1216 7.4913 7.5060 7.8001 7.8017 9.7760 9.7928 11.2405 11.2594 11.3668 11.3691 13.0348 13.0561 k = 0.5156 0.2436 0.2296 ( 3023 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4985 -34.4984 -34.4980 -34.4980 -1.4270 -1.4266 2.1806 2.1879 4.4048 4.4052 4.5159 4.5246 4.8534 4.8674 5.1048 5.1084 5.1101 5.1227 7.4274 7.4461 7.7537 7.7564 9.8522 9.8729 11.1982 11.2203 11.4036 11.4059 13.1257 13.1524 k = 0.5195 0.2323 0.2360 ( 3021 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4985 -34.4984 -34.4980 -34.4980 -1.4197 -1.4191 2.1907 2.1998 4.4021 4.4029 4.5127 4.5240 4.8500 4.8677 5.1010 5.1076 5.1098 5.1237 7.3458 7.3674 7.7057 7.7088 9.9373 9.9607 11.1568 11.1803 11.4505 11.4527 13.2356 13.2669 k = 0.5234 0.2210 0.2424 ( 3021 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4984 -34.4984 -34.4980 -34.4980 -1.4109 -1.4101 2.2031 2.2142 4.3981 4.3993 4.5094 4.5235 4.8461 4.8676 5.0966 5.1066 5.1096 5.1246 7.2497 7.2728 7.6578 7.6606 10.0236 10.0478 11.1238 11.1469 11.5068 11.5091 13.3608 13.3964 k = 0.5273 0.2097 0.2488 ( 3021 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4984 -34.4984 -34.4980 -34.4980 -1.4005 -1.3996 2.2178 2.2310 4.3926 4.3943 4.5063 4.5235 4.8418 4.8673 5.0918 5.1053 5.1094 5.1255 7.1428 7.1665 7.6098 7.6118 10.1019 10.1248 11.1082 11.1282 11.5720 11.5743 13.4982 13.5378 k = 0.5312 0.1985 0.2552 ( 3023 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4985 -34.4984 -34.4980 -34.4980 -1.3886 -1.3876 2.2348 2.2501 4.3853 4.3872 4.5039 4.5240 4.8369 4.8665 5.0864 5.1037 5.1093 5.1264 7.0288 7.0524 7.5610 7.5620 10.1628 10.1815 11.1194 11.1331 11.6456 11.6478 13.6451 13.6889 k = 0.5352 0.1872 0.2615 ( 3025 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4985 -34.4984 -34.4980 -34.4980 -1.3752 -1.3741 2.2541 2.2717 4.3758 4.3776 4.5023 4.5254 4.8315 4.8654 5.0804 5.1017 5.1093 5.1274 6.9105 6.9337 7.5109 7.5109 10.1989 10.2109 11.1642 11.1688 11.7270 11.7290 13.7987 13.8472 k = 0.5391 0.1759 0.2679 ( 3033 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4985 -34.4985 -34.4980 -34.4980 -1.3605 -1.3592 2.2755 2.2956 4.3639 4.3651 4.5018 4.5278 4.8256 4.8638 5.0740 5.0995 5.1093 5.1286 6.7904 6.8129 7.4582 7.4594 10.2076 10.2119 11.2373 11.2431 11.8156 11.8173 13.9559 14.0103 k = 0.5430 0.1646 0.2743 ( 3029 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4985 -34.4984 -34.4980 -34.4980 -1.3444 -1.3430 2.2991 2.3218 4.3494 4.3495 4.5025 4.5311 4.8191 4.8616 5.0671 5.0969 5.1095 5.1299 6.6704 6.6919 7.4042 7.4065 10.1896 10.1923 11.3348 11.3508 11.9108 11.9122 14.1122 14.1746 k = 0.5469 0.1534 0.2807 ( 3029 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4985 -34.4984 -34.4980 -34.4980 -1.3271 -1.3255 2.3247 2.3502 4.3305 4.3322 4.5042 4.5354 4.8119 4.8589 5.0597 5.0940 5.1098 5.1314 6.5519 6.5724 7.3490 7.3523 10.1512 10.1595 11.4545 11.4798 12.0123 12.0131 14.2603 14.3337 k = 0.5508 0.1421 0.2870 ( 3030 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7861 -34.4985 -34.4984 -34.4980 -34.4980 -1.3086 -1.3069 2.3523 2.3808 4.3080 4.3120 4.5070 4.5406 4.8042 4.8555 5.0520 5.0908 5.1102 5.1330 6.4362 6.4555 7.2928 7.2971 10.1026 10.1152 11.5900 11.6237 12.1194 12.1195 14.3859 14.4743 k = 0.5547 0.1308 0.2934 ( 3032 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7861 -34.4985 -34.4984 -34.4981 -34.4981 -1.2890 -1.2871 2.3817 2.4135 4.2818 4.2889 4.5107 4.5467 4.7959 4.8514 5.0439 5.0874 5.1109 5.1349 6.3246 6.3425 7.2359 7.2411 10.0482 10.0639 11.7360 11.7780 12.2309 12.2317 14.4636 14.5668 k = 0.5586 0.1195 0.2998 ( 3026 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7861 -34.4985 -34.4984 -34.4981 -34.4981 -1.2685 -1.2665 2.4129 2.4483 4.2518 4.2628 4.5152 4.5535 4.7870 4.8463 5.0357 5.0837 5.1117 5.1369 6.2179 6.2342 7.1785 7.1847 9.9906 10.0087 11.8889 11.9394 12.3469 12.3489 14.4683 14.5716 k = 0.5625 0.1083 0.3062 ( 3027 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7861 -34.4985 -34.4984 -34.4981 -34.4981 -1.2472 -1.2450 2.4456 2.4849 4.2179 4.2335 4.5203 4.5610 4.7776 4.8403 5.0273 5.0799 5.1128 5.1391 6.1169 6.1317 7.1210 7.1280 9.9319 9.9518 12.0457 12.1054 12.4670 12.4707 14.4044 14.4927 k = 0.5664 0.0970 0.3126 ( 3027 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7861 -34.4985 -34.4984 -34.4981 -34.4981 -1.2251 -1.2227 2.4796 2.5233 4.1801 4.2010 4.5259 4.5690 4.7678 4.8333 5.0190 5.0759 5.1141 5.1414 6.0225 6.0355 7.0635 7.0714 9.8731 9.8944 12.2038 12.2741 12.5908 12.5966 14.3002 14.3703 k = 0.5703 0.0857 0.3189 ( 3025 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7861 -34.4984 -34.4984 -34.4981 -34.4981 -1.2025 -1.1999 2.5148 2.5634 4.1385 4.1656 4.5319 4.5775 4.7576 4.8253 5.0109 5.0719 5.1156 5.1439 5.9351 5.9463 7.0064 7.0150 9.8151 9.8375 12.3605 12.4434 12.7181 12.7264 14.1788 14.2313 k = 0.5742 0.0744 0.3253 ( 3024 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7861 -34.4985 -34.4984 -34.4981 -34.4981 -1.1794 -1.1767 2.5508 2.6048 4.0932 4.1273 4.5381 4.5863 4.7473 4.8163 5.0032 5.0678 5.1174 5.1464 5.8553 5.8644 6.9497 6.9592 9.7585 9.7818 12.5123 12.6109 12.8482 12.8595 14.0537 14.0887 k = 0.5781 0.0631 0.3317 ( 3030 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4981 -34.4981 -1.1561 -1.1532 2.5873 2.6473 4.0447 4.0867 4.5445 4.5952 4.7371 4.8064 4.9959 5.0637 5.1194 5.1490 5.7831 5.7902 6.8939 6.9041 9.7035 9.7275 12.6543 12.7729 12.9802 12.9948 13.9355 13.9509 k = 0.5820 0.0519 0.3381 ( 3028 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4981 -34.4981 -1.1328 -1.1297 2.6239 2.6906 3.9937 4.0442 4.5509 4.6042 4.7270 4.7960 4.9892 5.0597 5.1215 5.1514 5.7186 5.7237 6.8390 6.8500 9.6505 9.6751 12.7783 12.9226 13.1114 13.1297 13.8286 13.8366 k = 0.5859 0.0406 0.3445 ( 3032 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4981 -1.1096 -1.1064 2.6599 2.7341 3.9410 4.0009 4.5571 4.6130 4.7173 4.7854 4.9832 5.0558 5.1238 5.1536 5.6619 5.6647 6.7852 6.7970 9.5996 9.6247 12.8703 13.0446 13.2351 13.2593 13.7440 13.7766 k = 0.5898 0.0293 0.3508 ( 3032 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -1.0868 -1.0834 2.6947 2.7772 3.8879 3.9578 4.5631 4.6213 4.7083 4.7751 4.9779 5.0521 5.1262 5.1556 5.6128 5.6131 6.7328 6.7452 9.5509 9.5765 12.9101 13.1018 13.3484 13.3780 13.7369 13.7805 k = 0.5938 0.0180 0.3572 ( 3039 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -1.0647 -1.0611 2.7276 2.8190 3.8360 3.9164 4.5685 4.6287 4.7001 4.7654 4.9732 5.0486 5.1285 5.1570 5.5685 5.5708 6.6818 6.6949 9.5045 9.5304 12.8872 13.0655 13.4643 13.4884 13.8217 13.8556 k = 0.5977 0.0068 0.3636 ( 3036 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -1.0434 -1.0397 2.7576 2.8584 3.7872 3.8782 4.5733 4.6350 4.6930 4.7572 4.9693 5.0454 5.1306 5.1577 5.5305 5.5358 6.6325 6.6462 9.4604 9.4867 12.8145 12.9692 13.5860 13.5988 13.9608 13.9795 k = 0.6016-0.0045 0.3700 ( 3040 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -1.0232 -1.0194 2.7836 2.8938 3.7437 3.8450 4.5773 4.6395 4.6872 4.7510 4.9660 5.0424 5.1324 5.1576 5.4987 5.5075 6.5850 6.5993 9.4186 9.4453 12.7129 12.8481 13.7079 13.7111 14.1228 14.1272 k = 0.6055-0.0158 0.3764 ( 3034 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -1.0045 -1.0006 2.8046 2.9233 3.7082 3.8187 4.5804 4.6420 4.6827 4.7472 4.9634 5.0397 5.1336 5.1566 5.4729 5.4853 6.5395 6.5543 9.3792 9.4062 12.5966 12.7176 13.8231 13.8267 14.2844 14.2933 k = 0.6094-0.0271 0.3827 ( 3028 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9876 -0.9835 2.8197 2.9451 3.6836 3.8008 4.5826 4.6424 4.6797 4.7460 4.9615 5.0373 5.1342 5.1545 5.4528 5.4691 6.4961 6.5114 9.3421 9.3694 12.4734 12.5839 13.9321 13.9404 14.4426 14.4648 k = 0.6133-0.0383 0.3891 ( 3032 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9727 -0.9686 2.8283 2.9573 3.6720 3.7926 4.5839 4.6409 4.6779 4.7470 4.9602 5.0351 5.1339 5.1514 5.4381 5.4585 6.4550 6.4706 9.3073 9.3349 12.3472 12.4498 14.0359 14.0475 14.5950 14.6313 k = 0.6172-0.0496 0.3955 ( 3030 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9601 -0.9559 2.8305 2.9594 3.6750 3.7947 4.5848 4.6383 4.6772 4.7497 4.9595 5.0330 5.1327 5.1474 5.4286 5.4529 6.4163 6.4322 9.2748 9.3027 12.2203 12.3169 14.1330 14.1471 14.7345 14.7853 k = 0.6211-0.0609 0.4019 ( 3032 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9502 -0.9460 2.8269 2.9520 3.6921 3.8071 4.5853 4.6351 4.6772 4.7534 4.9595 5.0311 5.1307 5.1429 5.4241 5.4519 6.3802 6.3963 9.2444 9.2726 12.0941 12.1859 14.2222 14.2382 14.8530 14.9168 k = 0.6250-0.0722 0.4082 ( 3032 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9432 -0.9391 2.8187 2.9373 3.7218 3.8288 4.5859 4.6319 4.6776 4.7575 4.9599 5.0290 5.1280 5.1382 5.4244 5.4552 6.3469 6.3630 9.2163 9.2447 11.9696 12.0575 14.3028 14.3203 14.9434 15.0150 k = 0.6250-0.0722 0.4082 ( 3032 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9432 -0.9391 2.8187 2.9373 3.7218 3.8288 4.5859 4.6319 4.6776 4.7575 4.9599 5.0290 5.1280 5.1382 5.4244 5.4552 6.3469 6.3630 9.2163 9.2447 11.9696 12.0575 14.3028 14.3203 14.9434 15.0150 k = 0.6184-0.0684 0.4190 ( 3035 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9429 -0.9387 2.8197 2.9384 3.7222 3.8293 4.5845 4.6320 4.6767 4.7582 4.9598 5.0290 5.1257 5.1403 5.4231 5.4542 6.3402 6.3570 9.2283 9.2571 11.9711 12.0591 14.2670 14.2858 14.9562 15.0464 k = 0.6118-0.0646 0.4297 ( 3032 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9419 -0.9377 2.8225 2.9417 3.7235 3.8305 4.5802 4.6319 4.6743 4.7600 4.9597 5.0291 5.1211 5.1443 5.4192 5.4513 6.3209 6.3395 9.2641 9.2936 11.9757 12.0640 14.1757 14.1954 14.9812 15.1118 k = 0.6053-0.0608 0.4405 ( 3032 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9402 -0.9360 2.8273 2.9471 3.7257 3.8325 4.5736 4.6300 4.6716 4.7627 4.9596 5.0293 5.1158 5.1488 5.4127 5.4464 6.2907 6.3114 9.3224 9.3529 11.9835 12.0722 14.0533 14.0727 14.9860 15.1553 k = 0.5987-0.0570 0.4512 ( 3033 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9379 -0.9337 2.8338 2.9546 3.7285 3.8352 4.5648 4.6247 4.6703 4.7661 4.9593 5.0294 5.1099 5.1533 5.4034 5.4395 6.2521 6.2749 9.4013 9.4330 11.9943 12.0837 13.9151 13.9338 14.9476 15.1263 k = 0.5921-0.0532 0.4620 ( 3031 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9350 -0.9307 2.8422 2.9641 3.7321 3.8386 4.5540 4.6150 4.6713 4.7699 4.9589 5.0294 5.1037 5.1579 5.3913 5.4305 6.2078 6.2321 9.4986 9.5314 12.0084 12.0986 13.7688 13.7871 14.8666 15.0304 k = 0.5855-0.0494 0.4727 ( 3037 PWs) bands (ev): -67.8439 -67.8439 -34.7863 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9315 -0.9272 2.8522 2.9757 3.7361 3.8424 4.5413 4.6009 4.6742 4.7739 4.9584 5.0292 5.0972 5.1624 5.3763 5.4194 6.1606 6.1858 9.6119 9.6457 12.0258 12.1171 13.6185 13.6368 14.7560 14.9010 k = 0.5789-0.0456 0.4835 ( 3037 PWs) bands (ev): -67.8439 -67.8439 -34.7863 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9276 -0.9232 2.8638 2.9892 3.7404 3.8465 4.5267 4.5832 4.6786 4.7779 4.9578 5.0286 5.0903 5.1668 5.3584 5.4063 6.1130 6.1383 9.7388 9.7735 12.0465 12.1393 13.4666 13.4851 14.6277 14.7568 k = 0.5724-0.0418 0.4942 ( 3027 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9232 -0.9188 2.8768 3.0045 3.7447 3.8508 4.5102 4.5622 4.6840 4.7819 4.9570 5.0275 5.0833 5.1711 5.3380 5.3915 6.0674 6.0920 9.8772 9.9124 12.0708 12.1654 13.3148 13.3335 14.4893 14.6060 k = 0.5658-0.0380 0.5049 ( 3031 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9185 -0.9140 2.8910 3.0214 3.7488 3.8549 4.4919 4.5383 4.6902 4.7857 4.9561 5.0257 5.0762 5.1751 5.3157 5.3753 6.0252 6.0485 10.0248 10.0604 12.0987 12.1956 13.1642 13.1831 14.3454 14.4524 k = 0.5592-0.0342 0.5157 ( 3026 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4982 -34.4982 -0.9136 -0.9091 2.9062 3.0398 3.7523 3.8585 4.4719 4.5121 4.6969 4.7892 4.9552 5.0231 5.0692 5.1786 5.2925 5.3582 5.9877 6.0090 10.1797 10.2154 12.1303 12.2300 13.0157 13.0349 14.1988 14.2978 k = 0.5526-0.0304 0.5264 ( 3030 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9086 -0.9039 2.9220 3.0595 3.7548 3.8614 4.4506 4.4842 4.7042 4.7921 4.9543 5.0195 5.0624 5.1810 5.2701 5.3408 5.9553 5.9745 10.3397 10.3754 12.1654 12.2688 12.8704 12.8901 14.0512 14.1434 k = 0.5461-0.0266 0.5372 ( 3028 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4982 -34.4982 -0.9036 -0.8988 2.9382 3.0800 3.7558 3.8632 4.4286 4.4555 4.7119 4.7942 4.9538 5.0151 5.0556 5.1812 5.2508 5.3239 5.9282 5.9450 10.5027 10.5383 12.2032 12.3113 12.7304 12.7511 13.9039 13.9899 k = 0.5395-0.0228 0.5479 ( 3026 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4982 -34.4982 -0.8987 -0.8939 2.9543 3.1009 3.7549 3.8635 4.4064 4.4275 4.7201 4.7952 4.9540 5.0103 5.0485 5.1779 5.2372 5.3079 5.9062 5.9205 10.6665 10.7017 12.2399 12.3527 12.6012 12.6237 13.7578 13.8380 k = 0.5329-0.0190 0.5587 ( 3026 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4983 -34.4982 -0.8940 -0.8892 2.9698 3.1217 3.7518 3.8623 4.3849 4.4017 4.7286 4.7949 4.9552 5.0053 5.0407 5.1706 5.2307 5.2932 5.8889 5.9007 10.8280 10.8627 12.2605 12.3621 12.5071 12.5337 13.6138 13.6880 k = 0.5263-0.0152 0.5694 ( 3028 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4983 -34.4982 -0.8899 -0.8849 2.9839 3.1416 3.7465 3.8594 4.3649 4.3799 4.7373 4.7931 4.9579 5.0006 5.0319 5.1617 5.2298 5.2802 5.8757 5.8852 10.9834 11.0176 12.2266 12.2831 12.4823 12.5477 13.4732 13.5404 k = 0.5197-0.0114 0.5801 ( 3032 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4983 -34.4983 -0.8863 -0.8813 2.9962 3.1595 3.7394 3.8554 4.3479 4.3628 4.7461 4.7897 4.9624 4.9963 5.0223 5.1539 5.2319 5.2689 5.8664 5.8735 11.1272 11.1609 12.1410 12.1745 12.5217 12.6170 13.3376 13.3959 k = 0.5132-0.0076 0.5909 ( 3034 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4983 -34.4983 -0.8835 -0.8785 3.0057 3.1741 3.7318 3.8511 4.3350 4.3508 4.7548 4.7850 4.9686 4.9924 5.0124 5.1484 5.2354 5.2593 5.8604 5.8652 11.2506 11.2841 12.0492 12.0736 12.5896 12.7063 13.2111 13.2557 k = 0.5066-0.0038 0.6016 ( 3030 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4983 -34.4983 -0.8817 -0.8766 3.0119 3.1839 3.7256 3.8474 4.3273 4.3437 4.7628 4.7794 4.9759 4.9890 5.0037 5.1453 5.2397 5.2516 5.8574 5.8599 11.3383 11.3725 11.9788 11.9988 12.6618 12.8063 13.1054 13.1252 k = 0.5000 0.0000 0.6124 ( 3028 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4983 -34.4982 -0.8810 -0.8760 3.0141 3.1875 3.7230 3.8459 4.3248 4.3414 4.7677 4.7752 4.9810 4.9868 4.9992 5.1443 5.2431 5.2471 5.8570 5.8577 11.3705 11.4053 11.9521 11.9707 12.6994 12.8746 13.0466 13.0570 k = 0.5000 0.0000 0.6124 ( 3028 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4983 -34.4982 -0.8810 -0.8760 3.0141 3.1875 3.7230 3.8459 4.3248 4.3414 4.7677 4.7752 4.9810 4.9868 4.9992 5.1443 5.2431 5.2471 5.8570 5.8577 11.3705 11.4053 11.9521 11.9707 12.6994 12.8746 13.0466 13.0570 k = 0.5000 0.0078 0.6013 ( 3028 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4983 -34.4982 -0.8823 -0.8773 3.0128 3.1860 3.7213 3.8449 4.3289 4.3454 4.7594 4.7819 4.9745 4.9873 5.0077 5.1463 5.2375 5.2534 5.8584 5.8620 11.3659 11.4013 11.9439 11.9616 12.7076 12.8825 13.0558 13.0680 k = 0.5000 0.0156 0.5903 ( 3038 PWs) bands (ev): -67.8439 -67.8439 -34.7863 -34.7862 -34.4985 -34.4984 -34.4983 -34.4983 -0.8861 -0.8811 3.0088 3.1814 3.7168 3.8420 4.3404 4.3572 4.7473 4.7889 4.9657 4.9894 5.0217 5.1527 5.2310 5.2624 5.8650 5.8723 11.3522 11.3894 11.9202 11.9356 12.7313 12.9056 13.0836 13.0996 k = 0.5000 0.0234 0.5793 ( 3036 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4983 -34.4983 -0.8924 -0.8874 3.0020 3.1729 3.7115 3.8385 4.3572 4.3765 4.7346 4.7927 4.9595 4.9931 5.0355 5.1638 5.2252 5.2727 5.8773 5.8883 11.3305 11.3702 11.8836 11.8957 12.7684 12.9423 13.1287 13.1495 k = 0.5000 0.0312 0.5682 ( 3034 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4983 -34.4983 -0.9010 -0.8961 2.9919 3.1598 3.7080 3.8357 4.3772 4.4020 4.7218 4.7930 4.9566 4.9987 5.0474 5.1794 5.2210 5.2849 5.8951 5.9101 11.3022 11.3445 11.8371 11.8458 12.8165 12.9908 13.1892 13.2146 k = 0.5000 0.0390 0.5572 ( 3038 PWs) bands (ev): -67.8439 -67.8439 -34.7863 -34.7862 -34.4985 -34.4984 -34.4983 -34.4983 -0.9119 -0.9071 2.9783 3.1413 3.7086 3.8351 4.3992 4.4317 4.7094 4.7900 4.9561 5.0062 5.0568 5.1943 5.2238 5.2995 5.9187 5.9378 11.2687 11.3133 11.7836 11.7890 12.8736 13.0492 13.2624 13.2924 k = 0.5000 0.0468 0.5462 ( 3042 PWs) bands (ev): -67.8439 -67.8439 -34.7863 -34.7862 -34.4985 -34.4984 -34.4983 -34.4983 -0.9250 -0.9203 2.9609 3.1170 3.7151 3.8380 4.4221 4.4637 4.6974 4.7846 4.9572 5.0154 5.0638 5.1973 5.2443 5.3170 5.9479 5.9715 11.2314 11.2779 11.7250 11.7285 12.9380 13.1159 13.3463 13.3805 k = 0.5000 0.0546 0.5351 ( 3038 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4983 -34.4982 -0.9400 -0.9355 2.9396 3.0869 3.7282 3.8452 4.4448 4.4961 4.6862 4.7779 4.9591 5.0257 5.0690 5.1938 5.2763 5.3382 5.9830 6.0110 11.1915 11.2394 11.6620 11.6669 13.0082 13.1896 13.4388 13.4768 k = 0.5000 0.0624 0.5241 ( 3034 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9569 -0.9524 2.9145 3.0519 3.7481 3.8574 4.4666 4.5276 4.6762 4.7709 4.9613 5.0361 5.0731 5.1889 5.3140 5.3635 6.0237 6.0564 11.1502 11.1990 11.5968 11.6048 13.0828 13.2687 13.5384 13.5801 k = 0.5000 0.0702 0.5131 ( 3038 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9753 -0.9710 2.8859 3.0126 3.7740 3.8744 4.4868 4.5565 4.6679 4.7644 4.9638 5.0460 5.0764 5.1838 5.3557 5.3936 6.0702 6.1075 11.1083 11.1575 11.5310 11.5424 13.1603 13.3518 13.6440 13.6890 k = 0.5000 0.0780 0.5020 ( 3032 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4982 -34.4982 -0.9951 -0.9909 2.8542 2.9703 3.8051 3.8960 4.5047 4.5809 4.6627 4.7595 4.9665 5.0546 5.0794 5.1788 5.4011 5.4287 6.1222 6.1641 11.0666 11.1160 11.4654 11.4803 13.2390 13.4374 13.7545 13.8028 k = 0.5000 0.0858 0.4910 ( 3032 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4982 -34.4982 -1.0161 -1.0121 2.8200 2.9257 3.8405 3.9217 4.5198 4.5976 4.6632 4.7568 4.9695 5.0618 5.0823 5.1739 5.4495 5.4691 6.1796 6.2258 11.0259 11.0749 11.4003 11.4190 13.3166 13.5231 13.8693 13.9207 k = 0.5000 0.0936 0.4800 ( 3032 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4982 -34.4982 -1.0381 -1.0342 2.7838 2.8797 3.8790 3.9507 4.5314 4.6043 4.6712 4.7572 4.9729 5.0674 5.0852 5.1692 5.5007 5.5155 6.2419 6.2922 10.9867 11.0351 11.3362 11.3586 13.3902 13.6061 13.9876 14.0420 k = 0.5000 0.1014 0.4689 ( 3034 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -1.0608 -1.0571 2.7462 2.8330 3.9197 3.9824 4.5393 4.6039 4.6837 4.7614 4.9767 5.0718 5.0880 5.1647 5.5542 5.5684 6.3089 6.3628 10.9496 10.9969 11.2732 11.2995 13.4553 13.6811 14.1087 14.1662 k = 0.5000 0.1092 0.4579 ( 3034 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -1.0841 -1.0806 2.7077 2.7863 3.9618 4.0158 4.5434 4.6002 4.6969 4.7692 4.9810 5.0752 5.0907 5.1604 5.6108 5.6274 6.3799 6.4371 10.9149 10.9609 11.2114 11.2419 13.5055 13.7399 14.2321 14.2925 k = 0.5000 0.1170 0.4469 ( 3032 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4982 -34.4982 -1.1078 -1.1045 2.6687 2.7398 4.0042 4.0501 4.5442 4.5951 4.7095 4.7796 4.9859 5.0780 5.0931 5.1565 5.6716 5.6918 6.4546 6.5145 10.8832 10.9274 11.1507 11.1858 13.5314 13.7687 14.3567 14.4200 k = 0.5000 0.1248 0.4358 ( 3030 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4981 -34.4981 -1.1316 -1.1285 2.6298 2.6941 4.0464 4.0848 4.5424 4.5894 4.7215 4.7912 4.9915 5.0805 5.0953 5.1528 5.7373 5.7613 6.5322 6.5944 10.8548 10.8966 11.0913 11.1316 13.5217 13.7495 14.4806 14.5469 k = 0.5000 0.1326 0.4248 ( 3040 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4981 -1.1554 -1.1525 2.5912 2.6493 4.0875 4.1192 4.5389 4.5832 4.7331 4.8029 4.9977 5.0827 5.0971 5.1494 5.8083 5.8359 6.6121 6.6760 10.8299 10.8686 11.0330 11.0793 13.4678 13.6718 14.5983 14.6666 k = 0.5000 0.1404 0.4138 ( 3038 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4981 -34.4981 -1.1790 -1.1763 2.5532 2.6058 4.1271 4.1526 4.5343 4.5767 4.7445 4.8140 5.0046 5.0848 5.0986 5.1462 5.8848 5.9157 6.6937 6.7589 10.8086 10.8431 10.9758 11.0297 13.3695 13.5435 14.6857 14.7377 k = 0.5000 0.1482 0.4027 ( 3032 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4981 -34.4981 -1.2023 -1.1998 2.5162 2.5637 4.1647 4.1847 4.5292 4.5699 4.7556 4.8239 5.0119 5.0869 5.1000 5.1433 5.9670 6.0006 6.7763 6.8422 10.7901 10.8200 10.9197 10.9840 13.2355 13.3825 14.7231 14.7834 k = 0.5000 0.1560 0.3917 ( 3036 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4981 -34.4981 -1.2251 -1.2227 2.4804 2.5233 4.2000 4.2151 4.5240 4.5632 4.7664 4.8326 5.0197 5.0890 5.1011 5.1407 6.0548 6.0908 6.8592 6.9253 10.7713 10.7993 10.8655 10.9442 13.0779 13.2044 14.7389 14.8216 k = 0.5000 0.1638 0.3807 ( 3036 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4981 -34.4981 -1.2473 -1.2451 2.4459 2.4847 4.2326 4.2435 4.5189 4.5565 4.7766 4.8400 5.0278 5.0912 5.1021 5.1383 6.1481 6.1860 6.9418 7.0076 10.7447 10.7791 10.8190 10.9137 12.9073 13.0190 14.7245 14.8200 k = 0.5000 0.1716 0.3696 ( 3028 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7861 -34.4985 -34.4984 -34.4981 -34.4981 -1.2687 -1.2667 2.4129 2.4479 4.2624 4.2697 4.5142 4.5502 4.7864 4.8463 5.0359 5.0933 5.1030 5.1361 6.2466 6.2861 7.0235 7.0884 10.7059 10.7400 10.8008 10.8953 12.7313 12.8324 14.6628 14.7562 k = 0.5000 0.1794 0.3586 ( 3026 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4985 -34.4984 -34.4981 -34.4980 -1.2893 -1.2874 2.3816 2.4131 4.2892 4.2936 4.5100 4.5443 4.7955 4.8514 5.0440 5.0953 5.1038 5.1342 6.3500 6.3905 7.1036 7.1670 10.6560 10.6870 10.8034 10.8892 12.5553 12.6485 14.5562 14.6399 k = 0.5000 0.1872 0.3476 ( 3024 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4984 -34.4984 -34.4980 -34.4980 -1.3088 -1.3071 2.3521 2.3804 4.3129 4.3152 4.5065 4.5389 4.8040 4.8556 5.0520 5.0974 5.1045 5.1325 6.4578 6.4989 7.1815 7.2430 10.5978 10.6291 10.8154 10.8937 12.3833 12.4703 14.4205 14.4940 k = 0.5000 0.1951 0.3365 ( 3020 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4984 -34.4984 -34.4980 -34.4980 -1.3273 -1.3257 2.3245 2.3498 4.3332 4.3347 4.5039 4.5343 4.8118 4.8590 5.0597 5.0993 5.1052 5.1309 6.5693 6.6106 7.2568 7.3157 10.5335 10.5662 10.8350 10.9074 12.2188 12.3003 14.2693 14.3344 k = 0.5000 0.2029 0.3255 ( 3020 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4984 -34.4984 -34.4980 -34.4980 -1.3446 -1.3432 2.2988 2.3214 4.3500 4.3522 4.5022 4.5304 4.8190 4.8617 5.0670 5.1012 5.1059 5.1296 6.6836 6.7247 7.3290 7.3847 10.4633 10.4974 10.8615 10.9291 12.0643 12.1407 14.1113 14.1696 k = 0.5000 0.2107 0.3145 ( 3020 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4984 -34.4984 -34.4980 -34.4980 -1.3607 -1.3594 2.2753 2.2953 4.3641 4.3669 4.5017 4.5273 4.8256 4.8638 5.0739 5.1029 5.1065 5.1284 6.7998 6.8402 7.3979 7.4497 10.3874 10.4221 10.8947 10.9579 11.9222 11.9933 13.9519 14.0046 k = 0.5000 0.2185 0.3034 ( 3024 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4985 -34.4984 -34.4980 -34.4980 -1.3754 -1.3742 2.2538 2.2714 4.3758 4.3787 4.5022 4.5252 4.8316 4.8654 5.0803 5.1044 5.1070 5.1273 6.9164 6.9556 7.4631 7.5104 10.3056 10.3400 10.9340 10.9932 11.7946 11.8598 13.7944 13.8423 k = 0.5000 0.2263 0.2924 ( 3026 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4985 -34.4984 -34.4980 -34.4980 -1.3887 -1.3877 2.2346 2.2499 4.3852 4.3879 4.5039 4.5239 4.8370 4.8665 5.0862 5.1057 5.1076 5.1263 7.0319 7.0693 7.5250 7.5669 10.2183 10.2514 10.9789 11.0340 11.6826 11.7415 13.6415 13.6852 k = 0.5000 0.2341 0.2814 ( 3026 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4985 -34.4984 -34.4980 -34.4980 -1.4006 -1.3997 2.2176 2.2308 4.3925 4.3947 4.5063 4.5234 4.8418 4.8673 5.0917 5.1068 5.1081 5.1254 7.1439 7.1788 7.5837 7.6196 10.1266 10.1577 11.0284 11.0791 11.5869 11.6388 13.4956 13.5352 k = 0.5000 0.2419 0.2703 ( 3020 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4985 -34.4984 -34.4980 -34.4980 -1.4110 -1.4102 2.2029 2.2141 4.3980 4.3996 4.5094 4.5235 4.8461 4.8676 5.0966 5.1076 5.1087 5.1246 7.2497 7.2809 7.6400 7.6689 10.0327 10.0611 11.0810 11.1271 11.5074 11.5519 13.3590 13.3947 k = 0.5000 0.2497 0.2593 ( 3024 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4985 -34.4985 -34.4980 -34.4980 -1.4198 -1.4192 2.1906 2.1997 4.4020 4.4030 4.5127 4.5240 4.8500 4.8677 5.1009 5.1082 5.1093 5.1237 7.3454 7.3721 7.6947 7.7159 9.9399 9.9650 11.1349 11.1757 11.4433 11.4802 13.2345 13.2659 k = 0.5000 0.2575 0.2483 ( 3020 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4985 -34.4984 -34.4979 -34.4979 -1.4271 -1.4266 2.1806 2.1878 4.4047 4.4053 4.5159 4.5246 4.8534 4.8674 5.1047 5.1087 5.1098 5.1227 7.4271 7.4483 7.7478 7.7612 9.8525 9.8738 11.1875 11.2224 11.3937 11.4230 13.1251 13.1518 k = 0.5000 0.2653 0.2372 ( 3020 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4985 -34.4984 -34.4979 -34.4979 -1.4327 -1.4324 2.1730 2.1784 4.4065 4.4068 4.5189 4.5252 4.8564 4.8667 5.1076 5.1091 5.1107 5.1216 7.4912 7.5067 7.7976 7.8042 9.7759 9.7928 11.2354 11.2634 11.3575 11.3793 13.0345 13.0558 k = 0.5000 0.2731 0.2262 ( 3020 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4985 -34.4984 -34.4979 -34.4979 -1.4368 -1.4366 2.1678 2.1714 4.4076 4.4077 4.5213 4.5254 4.8590 4.8658 5.1091 5.1093 5.1125 5.1203 7.5366 7.5466 7.8396 7.8418 9.7160 9.7278 11.2745 11.2943 11.3346 11.3484 12.9668 12.9817 k = 0.5000 0.2809 0.2152 ( 3020 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4985 -34.4985 -34.4979 -34.4979 -1.4392 -1.4391 2.1650 2.1668 4.4082 4.4082 4.5232 4.5253 4.8612 4.8646 5.1095 5.1095 5.1148 5.1187 7.5637 7.5687 7.8679 7.8682 9.6784 9.6846 11.2995 11.3081 11.3273 11.3314 12.9259 12.9336 k = 0.5000 0.2887 0.2041 ( 3040 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4985 -34.4985 -34.4980 -34.4980 -1.4400 -1.4400 2.1647 2.1647 4.4084 4.4084 4.5245 4.5245 4.8631 4.8631 5.1096 5.1096 5.1169 5.1169 7.5742 7.5742 7.8779 7.8779 9.6675 9.6675 11.3072 11.3072 11.3287 11.3287 12.9145 12.9145 k = 0.5000 0.2887 0.2041 ( 3040 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4985 -34.4985 -34.4980 -34.4980 -1.4400 -1.4400 2.1647 2.1647 4.4084 4.4084 4.5245 4.5245 4.8631 4.8631 5.1096 5.1096 5.1169 5.1169 7.5742 7.5742 7.8779 7.8779 9.6675 9.6675 11.3072 11.3072 11.3287 11.3287 12.9145 12.9145 k = 0.4961 0.2864 0.2169 ( 3019 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4984 -34.4984 -34.4979 -34.4979 -1.4392 -1.4391 2.1650 2.1668 4.4082 4.4082 4.5232 4.5253 4.8612 4.8646 5.1095 5.1095 5.1148 5.1187 7.5637 7.5687 7.8680 7.8681 9.6785 9.6846 11.2998 11.3075 11.3288 11.3301 12.9259 12.9336 k = 0.4922 0.2842 0.2296 ( 3019 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4984 -34.4984 -34.4979 -34.4979 -1.4368 -1.4365 2.1678 2.1714 4.4076 4.4077 4.5213 4.5254 4.8590 4.8658 5.1091 5.1093 5.1125 5.1203 7.5365 7.5464 7.8403 7.8409 9.7161 9.7280 11.2766 11.2910 11.3409 11.3433 12.9669 12.9819 k = 0.4883 0.2819 0.2424 ( 3019 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4984 -34.4984 -34.4979 -34.4979 -1.4327 -1.4324 2.1730 2.1784 4.4066 4.4068 4.5188 4.5252 4.8564 4.8667 5.1077 5.1089 5.1108 5.1216 7.4913 7.5060 7.8001 7.8017 9.7760 9.7928 11.2405 11.2594 11.3668 11.3691 13.0348 13.0561 k = 0.4844 0.2797 0.2552 ( 3023 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4985 -34.4984 -34.4980 -34.4980 -1.4270 -1.4266 2.1806 2.1879 4.4048 4.4052 4.5159 4.5246 4.8534 4.8674 5.1048 5.1084 5.1101 5.1227 7.4274 7.4461 7.7537 7.7564 9.8522 9.8729 11.1982 11.2203 11.4036 11.4059 13.1257 13.1524 k = 0.4805 0.2774 0.2679 ( 3021 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4985 -34.4984 -34.4980 -34.4980 -1.4197 -1.4191 2.1907 2.1998 4.4021 4.4029 4.5127 4.5240 4.8500 4.8677 5.1010 5.1076 5.1098 5.1237 7.3458 7.3674 7.7057 7.7088 9.9373 9.9607 11.1568 11.1803 11.4505 11.4527 13.2356 13.2669 k = 0.4766 0.2751 0.2807 ( 3021 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4984 -34.4984 -34.4980 -34.4980 -1.4109 -1.4101 2.2031 2.2142 4.3981 4.3993 4.5094 4.5235 4.8461 4.8676 5.0966 5.1066 5.1096 5.1246 7.2497 7.2728 7.6578 7.6606 10.0236 10.0478 11.1238 11.1469 11.5068 11.5091 13.3608 13.3964 k = 0.4727 0.2729 0.2934 ( 3021 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4984 -34.4984 -34.4980 -34.4980 -1.4005 -1.3996 2.2178 2.2310 4.3926 4.3943 4.5063 4.5235 4.8418 4.8673 5.0918 5.1053 5.1094 5.1255 7.1428 7.1665 7.6098 7.6118 10.1019 10.1248 11.1082 11.1282 11.5720 11.5743 13.4982 13.5378 k = 0.4688 0.2706 0.3062 ( 3023 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4985 -34.4984 -34.4980 -34.4980 -1.3886 -1.3876 2.2348 2.2501 4.3853 4.3872 4.5039 4.5240 4.8369 4.8665 5.0864 5.1037 5.1093 5.1264 7.0288 7.0524 7.5610 7.5620 10.1628 10.1815 11.1194 11.1331 11.6456 11.6478 13.6451 13.6889 k = 0.4648 0.2684 0.3189 ( 3025 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4985 -34.4984 -34.4980 -34.4980 -1.3752 -1.3741 2.2541 2.2717 4.3758 4.3776 4.5023 4.5254 4.8315 4.8654 5.0804 5.1017 5.1093 5.1274 6.9105 6.9337 7.5109 7.5109 10.1989 10.2109 11.1642 11.1688 11.7270 11.7290 13.7987 13.8472 k = 0.4609 0.2661 0.3317 ( 3033 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4985 -34.4985 -34.4980 -34.4980 -1.3605 -1.3592 2.2755 2.2956 4.3639 4.3651 4.5018 4.5278 4.8256 4.8638 5.0740 5.0995 5.1093 5.1286 6.7904 6.8129 7.4582 7.4594 10.2076 10.2119 11.2373 11.2431 11.8156 11.8173 13.9559 14.0103 k = 0.4570 0.2639 0.3445 ( 3029 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4985 -34.4984 -34.4980 -34.4980 -1.3444 -1.3430 2.2991 2.3218 4.3494 4.3495 4.5025 4.5311 4.8191 4.8616 5.0671 5.0969 5.1095 5.1299 6.6704 6.6919 7.4042 7.4065 10.1896 10.1923 11.3348 11.3508 11.9108 11.9122 14.1122 14.1746 k = 0.4531 0.2616 0.3572 ( 3029 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4985 -34.4984 -34.4980 -34.4980 -1.3271 -1.3255 2.3247 2.3502 4.3305 4.3322 4.5042 4.5354 4.8119 4.8589 5.0597 5.0940 5.1098 5.1314 6.5519 6.5724 7.3490 7.3523 10.1512 10.1595 11.4545 11.4798 12.0123 12.0131 14.2603 14.3337 k = 0.4492 0.2594 0.3700 ( 3030 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7861 -34.4985 -34.4984 -34.4980 -34.4980 -1.3086 -1.3069 2.3523 2.3808 4.3080 4.3120 4.5070 4.5406 4.8042 4.8555 5.0520 5.0908 5.1102 5.1330 6.4362 6.4555 7.2928 7.2971 10.1026 10.1152 11.5900 11.6237 12.1194 12.1195 14.3859 14.4743 k = 0.4453 0.2571 0.3827 ( 3032 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7861 -34.4985 -34.4984 -34.4981 -34.4981 -1.2890 -1.2871 2.3817 2.4135 4.2818 4.2889 4.5107 4.5467 4.7959 4.8514 5.0439 5.0874 5.1109 5.1349 6.3246 6.3425 7.2359 7.2411 10.0482 10.0639 11.7360 11.7780 12.2309 12.2317 14.4636 14.5668 k = 0.4414 0.2548 0.3955 ( 3026 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7861 -34.4985 -34.4984 -34.4981 -34.4981 -1.2685 -1.2665 2.4129 2.4483 4.2518 4.2628 4.5152 4.5535 4.7870 4.8463 5.0357 5.0837 5.1117 5.1369 6.2179 6.2342 7.1785 7.1847 9.9906 10.0087 11.8889 11.9394 12.3469 12.3489 14.4683 14.5716 k = 0.4375 0.2526 0.4082 ( 3027 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7861 -34.4985 -34.4984 -34.4981 -34.4981 -1.2472 -1.2450 2.4456 2.4849 4.2179 4.2335 4.5203 4.5610 4.7776 4.8403 5.0273 5.0799 5.1128 5.1391 6.1169 6.1317 7.1210 7.1280 9.9319 9.9518 12.0457 12.1054 12.4670 12.4707 14.4044 14.4927 k = 0.4336 0.2503 0.4210 ( 3027 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7861 -34.4985 -34.4984 -34.4981 -34.4981 -1.2251 -1.2227 2.4796 2.5233 4.1801 4.2010 4.5259 4.5690 4.7678 4.8333 5.0190 5.0759 5.1141 5.1414 6.0225 6.0355 7.0635 7.0714 9.8731 9.8944 12.2038 12.2741 12.5908 12.5966 14.3002 14.3703 k = 0.4297 0.2481 0.4338 ( 3025 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7861 -34.4984 -34.4984 -34.4981 -34.4981 -1.2025 -1.1999 2.5148 2.5634 4.1385 4.1656 4.5319 4.5775 4.7576 4.8253 5.0109 5.0719 5.1156 5.1439 5.9351 5.9463 7.0064 7.0150 9.8151 9.8375 12.3605 12.4434 12.7181 12.7264 14.1788 14.2313 k = 0.4258 0.2458 0.4465 ( 3024 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7861 -34.4985 -34.4984 -34.4981 -34.4981 -1.1794 -1.1767 2.5508 2.6048 4.0932 4.1273 4.5381 4.5863 4.7473 4.8163 5.0032 5.0678 5.1174 5.1464 5.8553 5.8644 6.9497 6.9592 9.7585 9.7818 12.5123 12.6109 12.8482 12.8595 14.0537 14.0887 k = 0.4219 0.2436 0.4593 ( 3030 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4981 -34.4981 -1.1561 -1.1532 2.5873 2.6473 4.0447 4.0867 4.5445 4.5952 4.7371 4.8064 4.9959 5.0637 5.1194 5.1490 5.7831 5.7902 6.8939 6.9041 9.7035 9.7275 12.6543 12.7729 12.9802 12.9948 13.9355 13.9509 k = 0.4180 0.2413 0.4720 ( 3028 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4981 -34.4981 -1.1328 -1.1297 2.6239 2.6906 3.9937 4.0442 4.5509 4.6042 4.7270 4.7960 4.9892 5.0597 5.1215 5.1514 5.7186 5.7237 6.8390 6.8500 9.6505 9.6751 12.7783 12.9226 13.1114 13.1297 13.8286 13.8366 k = 0.4141 0.2391 0.4848 ( 3032 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4981 -1.1096 -1.1064 2.6599 2.7341 3.9410 4.0009 4.5571 4.6130 4.7173 4.7854 4.9832 5.0558 5.1238 5.1536 5.6619 5.6647 6.7852 6.7970 9.5996 9.6247 12.8703 13.0446 13.2351 13.2593 13.7440 13.7766 k = 0.4102 0.2368 0.4976 ( 3032 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -1.0868 -1.0834 2.6947 2.7772 3.8879 3.9578 4.5631 4.6213 4.7083 4.7751 4.9779 5.0521 5.1262 5.1556 5.6128 5.6131 6.7328 6.7452 9.5509 9.5765 12.9101 13.1018 13.3484 13.3780 13.7369 13.7805 k = 0.4062 0.2345 0.5103 ( 3039 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -1.0647 -1.0611 2.7276 2.8190 3.8360 3.9164 4.5685 4.6287 4.7001 4.7654 4.9732 5.0486 5.1285 5.1570 5.5685 5.5708 6.6818 6.6949 9.5045 9.5304 12.8872 13.0655 13.4643 13.4884 13.8217 13.8556 k = 0.4023 0.2323 0.5231 ( 3036 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -1.0434 -1.0397 2.7576 2.8584 3.7872 3.8782 4.5733 4.6350 4.6930 4.7572 4.9693 5.0454 5.1306 5.1577 5.5305 5.5358 6.6325 6.6462 9.4604 9.4867 12.8145 12.9692 13.5860 13.5988 13.9608 13.9795 k = 0.3984 0.2300 0.5358 ( 3040 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -1.0232 -1.0194 2.7836 2.8938 3.7437 3.8450 4.5773 4.6395 4.6872 4.7510 4.9660 5.0424 5.1324 5.1576 5.4987 5.5075 6.5850 6.5993 9.4186 9.4453 12.7129 12.8481 13.7079 13.7111 14.1228 14.1272 k = 0.3945 0.2278 0.5486 ( 3034 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -1.0045 -1.0006 2.8046 2.9233 3.7082 3.8187 4.5804 4.6420 4.6827 4.7472 4.9634 5.0397 5.1336 5.1566 5.4729 5.4853 6.5395 6.5543 9.3792 9.4062 12.5966 12.7176 13.8231 13.8267 14.2844 14.2933 k = 0.3906 0.2255 0.5613 ( 3028 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9876 -0.9835 2.8197 2.9451 3.6836 3.8008 4.5826 4.6424 4.6797 4.7460 4.9615 5.0373 5.1342 5.1545 5.4528 5.4691 6.4961 6.5114 9.3421 9.3694 12.4734 12.5839 13.9321 13.9404 14.4426 14.4648 k = 0.3867 0.2233 0.5741 ( 3032 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9727 -0.9686 2.8283 2.9573 3.6720 3.7926 4.5839 4.6409 4.6779 4.7470 4.9602 5.0351 5.1339 5.1514 5.4381 5.4585 6.4550 6.4706 9.3073 9.3349 12.3472 12.4498 14.0359 14.0475 14.5950 14.6313 k = 0.3828 0.2210 0.5869 ( 3030 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9601 -0.9559 2.8305 2.9594 3.6750 3.7947 4.5848 4.6383 4.6772 4.7497 4.9595 5.0330 5.1327 5.1474 5.4286 5.4529 6.4163 6.4322 9.2748 9.3027 12.2203 12.3169 14.1330 14.1471 14.7345 14.7853 k = 0.3789 0.2188 0.5996 ( 3032 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9502 -0.9460 2.8269 2.9520 3.6921 3.8071 4.5853 4.6351 4.6772 4.7534 4.9595 5.0311 5.1307 5.1429 5.4241 5.4519 6.3802 6.3963 9.2444 9.2726 12.0941 12.1859 14.2222 14.2382 14.8530 14.9168 k = 0.3750 0.2165 0.6124 ( 3032 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9432 -0.9391 2.8187 2.9373 3.7218 3.8288 4.5859 4.6319 4.6776 4.7575 4.9599 5.0290 5.1280 5.1382 5.4244 5.4552 6.3469 6.3630 9.2163 9.2447 11.9696 12.0575 14.3028 14.3203 14.9434 15.0150 k = 0.6250-0.0722 0.4082 ( 3032 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9432 -0.9391 2.8187 2.9373 3.7218 3.8288 4.5859 4.6319 4.6776 4.7575 4.9599 5.0290 5.1280 5.1382 5.4244 5.4552 6.3469 6.3630 9.2163 9.2447 11.9696 12.0575 14.3028 14.3203 14.9434 15.0150 k = 0.6184-0.0836 0.4082 ( 3034 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9351 -0.9310 2.8006 2.9070 3.7848 3.8764 4.5872 4.6268 4.6791 4.7653 4.9610 5.0249 5.1233 5.1314 5.4291 5.4641 6.2942 6.3102 9.1708 9.1998 11.7631 11.8457 14.4326 14.4521 15.0712 15.1488 k = 0.6118-0.0950 0.4082 ( 3030 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9287 -0.9247 2.7807 2.8755 3.8538 3.9303 4.5886 4.6218 4.6814 4.7741 4.9622 5.0197 5.1197 5.1269 5.4348 5.4735 6.2434 6.2593 9.1258 9.1552 11.5605 11.6388 14.5653 14.5865 15.2015 15.2842 k = 0.6053-0.1064 0.4082 ( 3034 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9239 -0.9200 2.7595 2.8438 3.9273 3.9889 4.5905 4.6172 4.6845 4.7840 4.9635 5.0139 5.1171 5.1245 5.4414 5.4833 6.1947 6.2103 9.0808 9.1106 11.3630 11.4377 14.7008 14.7236 15.3335 15.4205 k = 0.5987-0.1177 0.4082 ( 3042 PWs) bands (ev): -67.8439 -67.8439 -34.7863 -34.7862 -34.4985 -34.4985 -34.4983 -34.4982 -0.9204 -0.9167 2.7377 2.8124 4.0036 4.0508 4.5933 4.6132 4.6880 4.7947 4.9652 5.0078 5.1158 5.1236 5.4491 5.4937 6.1482 6.1635 9.0355 9.0656 11.1718 11.2434 14.8388 14.8631 15.4668 15.5574 k = 0.5921-0.1291 0.4082 ( 3024 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9181 -0.9145 2.7157 2.7819 4.0810 4.1143 4.5977 4.6098 4.6918 4.8063 4.9675 5.0018 5.1158 5.1241 5.4579 5.5047 6.1040 6.1189 8.9896 9.0198 10.9881 11.0568 14.9793 15.0051 15.6010 15.6944 k = 0.5855-0.1405 0.4082 ( 3026 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9167 -0.9134 2.6940 2.7525 4.1575 4.1775 4.6043 4.6073 4.6959 4.8185 4.9706 4.9965 5.1171 5.1255 5.4679 5.5165 6.0622 6.0767 8.9428 8.9729 10.8129 10.8788 15.1220 15.1494 15.7355 15.8309 k = 0.5789-0.1519 0.4082 ( 3028 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9162 -0.9131 2.6730 2.7246 4.2306 4.2386 4.6059 4.6144 4.7002 4.8312 4.9751 4.9920 5.1196 5.1276 5.4796 5.5291 6.0231 6.0369 8.8945 8.9242 10.6476 10.7105 15.2667 15.2957 15.8699 15.9663 k = 0.5724-0.1633 0.4082 ( 3022 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9163 -0.9134 2.6530 2.6984 4.2956 4.2972 4.6059 4.6291 4.7050 4.8439 4.9817 4.9890 5.1233 5.1300 5.4930 5.5427 5.9869 5.9998 8.8446 8.8735 10.4933 10.5532 15.4131 15.4440 16.0036 16.0998 k = 0.5658-0.1747 0.4082 ( 3024 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9169 -0.9142 2.6342 2.6739 4.3465 4.3541 4.6077 4.6493 4.7109 4.8557 4.9879 4.9909 5.1280 5.1328 5.5085 5.5573 5.9540 5.9657 8.7926 8.8203 10.3515 10.4078 15.5609 15.5938 16.1360 16.2306 k = 0.5592-0.1861 0.4082 ( 3024 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4985 -34.4982 -34.4982 -0.9179 -0.9155 2.6168 2.6514 4.3898 4.3986 4.6116 4.6726 4.7209 4.8661 4.9894 5.0032 5.1337 5.1355 5.5261 5.5727 5.9247 5.9348 8.7387 8.7647 10.2232 10.2754 15.7096 15.7449 16.2664 16.3577 k = 0.5526-0.1975 0.4082 ( 3018 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4984 -34.4982 -34.4982 -0.9191 -0.9169 2.6011 2.6309 4.4244 4.4308 4.6178 4.6901 4.7418 4.8743 4.9942 5.0183 5.1381 5.1399 5.5460 5.5888 5.8995 5.9077 8.6832 8.7069 10.1093 10.1570 15.8586 15.8965 16.3942 16.4800 k = 0.5461-0.2089 0.4082 ( 3022 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4985 -34.4982 -34.4982 -0.9204 -0.9184 2.5871 2.6125 4.4503 4.4527 4.6263 4.6982 4.7726 4.8802 5.0036 5.0353 5.1403 5.1463 5.5675 5.6048 5.8791 5.8849 8.6268 8.6479 10.0105 10.0531 16.0067 16.0477 16.5185 16.5961 k = 0.5395-0.2203 0.4082 ( 3010 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4985 -34.4982 -34.4982 -0.9217 -0.9200 2.5749 2.5962 4.4675 4.4685 4.6364 4.7015 4.8036 4.8842 5.0181 5.0529 5.1419 5.1522 5.5894 5.6198 5.8641 5.8672 8.5709 8.5890 9.9269 9.9639 16.1525 16.1971 16.6388 16.7051 k = 0.5329-0.2317 0.4082 ( 3018 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4985 -34.4982 -34.4982 -0.9229 -0.9215 2.5647 2.5821 4.4775 4.4806 4.6471 4.7025 4.8293 4.8864 5.0376 5.0698 5.1428 5.1570 5.6099 5.6327 5.8551 5.8553 8.5174 8.5323 9.8583 9.8894 16.2935 16.3419 16.7544 16.8060 k = 0.5263-0.2431 0.4082 ( 3018 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4985 -34.4982 -34.4982 -0.9240 -0.9229 2.5566 2.5703 4.4844 4.4883 4.6575 4.7021 4.8482 4.8873 5.0603 5.0852 5.1426 5.1599 5.6272 5.6424 5.8496 5.8519 8.4687 8.4804 9.8041 9.8291 16.4262 16.4776 16.8652 16.8991 k = 0.5197-0.2545 0.4082 ( 3020 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4985 -34.4982 -34.4982 -0.9249 -0.9240 2.5505 2.5607 4.4893 4.4929 4.6672 4.7005 4.8613 4.8872 5.0836 5.0987 5.1413 5.1601 5.6396 5.6486 5.8495 5.8531 8.4274 8.4359 9.7638 9.7825 16.5452 16.5963 16.9708 16.9865 k = 0.5132-0.2659 0.4082 ( 3024 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4985 -34.4982 -34.4982 -0.9255 -0.9249 2.5467 2.5534 4.4926 4.4953 4.6757 4.6978 4.8703 4.8861 5.1051 5.1102 5.1388 5.1570 5.6473 5.6519 5.8530 5.8564 8.3960 8.4015 9.7364 9.7489 16.6431 16.6865 17.0690 17.0708 k = 0.5066-0.2773 0.4082 ( 3026 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4985 -34.4982 -34.4982 -0.9258 -0.9255 2.5450 2.5483 4.4948 4.4963 4.6829 4.6940 4.8766 4.8841 5.1197 5.1227 5.1355 5.1504 5.6514 5.6532 5.8572 5.8592 8.3766 8.3793 9.7215 9.7277 16.7120 16.7375 17.1454 17.1487 k = 0.5000-0.2887 0.4082 ( 3026 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4985 -34.4985 -34.4982 -34.4982 -0.9258 -0.9258 2.5455 2.5455 4.4961 4.4961 4.6890 4.6890 4.8810 4.8810 5.1266 5.1266 5.1405 5.1405 5.6530 5.6530 5.8596 5.8596 8.3709 8.3709 9.7187 9.7187 16.7452 16.7452 17.1810 17.1810 Writing output data file MgCuSb.save init_run : 0.89s CPU 0.52s WALL ( 1 calls) electrons : 191.93s CPU 105.16s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.01s WALL ( 1 calls) potinit : 0.08s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 191.91s CPU 105.14s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.16s CPU 0.10s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.20s WALL ( 345 calls) cegterg : 173.10s CPU 94.18s WALL ( 345 calls) Called by sum_band: Called by *egterg: h_psi : 115.90s CPU 63.27s WALL ( 5356 calls) s_psi : 4.21s CPU 2.23s WALL ( 5356 calls) g_psi : 0.17s CPU 0.11s WALL ( 4666 calls) cdiaghg : 54.10s CPU 29.35s WALL ( 5011 calls) cegterg:over : 5.36s CPU 2.86s WALL ( 4666 calls) cegterg:upda : 3.89s CPU 2.12s WALL ( 4666 calls) cegterg:last : 2.58s CPU 1.44s WALL ( 1035 calls) cdiaghg:chol : 2.87s CPU 1.56s WALL ( 5011 calls) cdiaghg:inve : 1.28s CPU 0.67s WALL ( 5011 calls) cdiaghg:para : 3.04s CPU 1.66s WALL ( 10022 calls) Called by h_psi: h_psi:vloc : 105.90s CPU 58.00s WALL ( 5356 calls) h_psi:vnl : 9.82s CPU 5.18s WALL ( 5356 calls) add_vuspsi : 5.84s CPU 3.06s WALL ( 5356 calls) General routines calbec : 3.95s CPU 2.10s WALL ( 5356 calls) fft : 0.12s CPU 0.06s WALL ( 19 calls) ffts : 0.02s CPU 0.01s WALL ( 4 calls) fftw : 99.09s CPU 54.35s WALL ( 443092 calls) interpolate : 0.02s CPU 0.01s WALL ( 4 calls) davcio : 0.43s CPU 0.47s WALL ( 690 calls) Parallel routines fft_scatter : 41.31s CPU 22.81s WALL ( 443115 calls) PWSCF : 3m23.56s CPU 2m 6.72s WALL This run was terminated on: 2:50:10 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=