Program PWSCF v.5.1.1 starts on 27Aug2015 at 21:11:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: ./CuCl.save/ file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 18 14 4 358 242 41 Max 19 15 5 361 250 44 Sum 877 673 211 17261 11791 1989 bravais-lattice index = 14 lattice parameter (alat) = 7.3506 a.u. unit-cell volume = 280.8416 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.350646 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 Cl read from file: /home/autes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Cu read from file: /home/autes/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 Cl 7.00 35.45300 Cl( 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: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 382 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026178 k( 2) = ( 0.0086207 -0.0049772 0.0070388), wk = 0.0026178 k( 3) = ( 0.0172414 -0.0099543 0.0140775), wk = 0.0026178 k( 4) = ( 0.0258621 -0.0149315 0.0211163), wk = 0.0026178 k( 5) = ( 0.0344828 -0.0199086 0.0281551), wk = 0.0026178 k( 6) = ( 0.0431035 -0.0248858 0.0351938), wk = 0.0026178 k( 7) = ( 0.0517241 -0.0298629 0.0422326), wk = 0.0026178 k( 8) = ( 0.0603448 -0.0348401 0.0492713), wk = 0.0026178 k( 9) = ( 0.0689655 -0.0398173 0.0563101), wk = 0.0026178 k( 10) = ( 0.0775862 -0.0447944 0.0633489), wk = 0.0026178 k( 11) = ( 0.0862069 -0.0497716 0.0703876), wk = 0.0026178 k( 12) = ( 0.0948276 -0.0547487 0.0774264), wk = 0.0026178 k( 13) = ( 0.1034483 -0.0597259 0.0844652), wk = 0.0026178 k( 14) = ( 0.1120690 -0.0647030 0.0915039), wk = 0.0026178 k( 15) = ( 0.1206897 -0.0696802 0.0985427), wk = 0.0026178 k( 16) = ( 0.1293103 -0.0746574 0.1055815), wk = 0.0026178 k( 17) = ( 0.1379310 -0.0796345 0.1126202), wk = 0.0026178 k( 18) = ( 0.1465517 -0.0846117 0.1196590), wk = 0.0026178 k( 19) = ( 0.1551724 -0.0895888 0.1266977), wk = 0.0026178 k( 20) = ( 0.1637931 -0.0945660 0.1337365), wk = 0.0026178 k( 21) = ( 0.1724138 -0.0995431 0.1407753), wk = 0.0026178 k( 22) = ( 0.1810345 -0.1045203 0.1478140), wk = 0.0026178 k( 23) = ( 0.1896552 -0.1094975 0.1548528), wk = 0.0026178 k( 24) = ( 0.1982759 -0.1144746 0.1618916), wk = 0.0026178 k( 25) = ( 0.2068966 -0.1194518 0.1689303), wk = 0.0026178 k( 26) = ( 0.2155172 -0.1244289 0.1759691), wk = 0.0026178 k( 27) = ( 0.2241379 -0.1294061 0.1830079), wk = 0.0026178 k( 28) = ( 0.2327586 -0.1343833 0.1900466), wk = 0.0026178 k( 29) = ( 0.2413793 -0.1393604 0.1970854), wk = 0.0026178 k( 30) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0026178 k( 31) = ( 0.2586207 -0.1493147 0.2111629), wk = 0.0026178 k( 32) = ( 0.2672414 -0.1542919 0.2182017), wk = 0.0026178 k( 33) = ( 0.2758621 -0.1592690 0.2252404), wk = 0.0026178 k( 34) = ( 0.2844828 -0.1642462 0.2322792), wk = 0.0026178 k( 35) = ( 0.2931034 -0.1692234 0.2393180), wk = 0.0026178 k( 36) = ( 0.3017241 -0.1742005 0.2463567), wk = 0.0026178 k( 37) = ( 0.3103448 -0.1791777 0.2533955), wk = 0.0026178 k( 38) = ( 0.3189655 -0.1841548 0.2604343), wk = 0.0026178 k( 39) = ( 0.3275862 -0.1891320 0.2674730), wk = 0.0026178 k( 40) = ( 0.3362069 -0.1941091 0.2745118), wk = 0.0026178 k( 41) = ( 0.3448276 -0.1990863 0.2815505), wk = 0.0026178 k( 42) = ( 0.3534483 -0.2040635 0.2885893), wk = 0.0026178 k( 43) = ( 0.3620690 -0.2090406 0.2956281), wk = 0.0026178 k( 44) = ( 0.3706897 -0.2140178 0.3026668), wk = 0.0026178 k( 45) = ( 0.3793103 -0.2189949 0.3097056), wk = 0.0026178 k( 46) = ( 0.3879310 -0.2239721 0.3167444), wk = 0.0026178 k( 47) = ( 0.3965517 -0.2289492 0.3237831), wk = 0.0026178 k( 48) = ( 0.4051724 -0.2339264 0.3308219), wk = 0.0026178 k( 49) = ( 0.4137931 -0.2389036 0.3378607), wk = 0.0026178 k( 50) = ( 0.4224138 -0.2438807 0.3448994), wk = 0.0026178 k( 51) = ( 0.4310345 -0.2488579 0.3519382), wk = 0.0026178 k( 52) = ( 0.4396552 -0.2538350 0.3589769), wk = 0.0026178 k( 53) = ( 0.4482759 -0.2588122 0.3660157), wk = 0.0026178 k( 54) = ( 0.4568966 -0.2637893 0.3730545), wk = 0.0026178 k( 55) = ( 0.4655172 -0.2687665 0.3800932), wk = 0.0026178 k( 56) = ( 0.4741379 -0.2737437 0.3871320), wk = 0.0026178 k( 57) = ( 0.4827586 -0.2787208 0.3941708), wk = 0.0026178 k( 58) = ( 0.4913793 -0.2836980 0.4012095), wk = 0.0026178 k( 59) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0026178 k( 60) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0026178 k( 61) = ( 0.5000000 -0.2787208 0.4152871), wk = 0.0026178 k( 62) = ( 0.5000000 -0.2687665 0.4223258), wk = 0.0026178 k( 63) = ( 0.5000000 -0.2588122 0.4293646), wk = 0.0026178 k( 64) = ( 0.5000000 -0.2488579 0.4364033), wk = 0.0026178 k( 65) = ( 0.5000000 -0.2389036 0.4434421), wk = 0.0026178 k( 66) = ( 0.5000000 -0.2289492 0.4504809), wk = 0.0026178 k( 67) = ( 0.5000000 -0.2189949 0.4575196), wk = 0.0026178 k( 68) = ( 0.5000000 -0.2090406 0.4645584), wk = 0.0026178 k( 69) = ( 0.5000000 -0.1990863 0.4715972), wk = 0.0026178 k( 70) = ( 0.5000000 -0.1891320 0.4786359), wk = 0.0026178 k( 71) = ( 0.5000000 -0.1791777 0.4856747), wk = 0.0026178 k( 72) = ( 0.5000000 -0.1692233 0.4927135), wk = 0.0026178 k( 73) = ( 0.5000000 -0.1592690 0.4997522), wk = 0.0026178 k( 74) = ( 0.5000000 -0.1493147 0.5067910), wk = 0.0026178 k( 75) = ( 0.5000000 -0.1393604 0.5138297), wk = 0.0026178 k( 76) = ( 0.5000000 -0.1294061 0.5208685), wk = 0.0026178 k( 77) = ( 0.5000000 -0.1194518 0.5279073), wk = 0.0026178 k( 78) = ( 0.5000000 -0.1094975 0.5349460), wk = 0.0026178 k( 79) = ( 0.5000000 -0.0995432 0.5419848), wk = 0.0026178 k( 80) = ( 0.5000000 -0.0895888 0.5490236), wk = 0.0026178 k( 81) = ( 0.5000000 -0.0796345 0.5560623), wk = 0.0026178 k( 82) = ( 0.5000000 -0.0696802 0.5631011), wk = 0.0026178 k( 83) = ( 0.5000000 -0.0597259 0.5701399), wk = 0.0026178 k( 84) = ( 0.5000000 -0.0497716 0.5771786), wk = 0.0026178 k( 85) = ( 0.5000000 -0.0398173 0.5842174), wk = 0.0026178 k( 86) = ( 0.5000000 -0.0298629 0.5912561), wk = 0.0026178 k( 87) = ( 0.5000000 -0.0199086 0.5982949), wk = 0.0026178 k( 88) = ( 0.5000000 -0.0099543 0.6053337), wk = 0.0026178 k( 89) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0026178 k( 90) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0026178 k( 91) = ( 0.4940476 0.0103098 0.6123724), wk = 0.0026178 k( 92) = ( 0.4880952 0.0206196 0.6123724), wk = 0.0026178 k( 93) = ( 0.4821429 0.0309295 0.6123724), wk = 0.0026178 k( 94) = ( 0.4761905 0.0412393 0.6123724), wk = 0.0026178 k( 95) = ( 0.4702381 0.0515491 0.6123724), wk = 0.0026178 k( 96) = ( 0.4642857 0.0618590 0.6123724), wk = 0.0026178 k( 97) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0026178 k( 98) = ( 0.4523810 0.0824786 0.6123724), wk = 0.0026178 k( 99) = ( 0.4464286 0.0927884 0.6123724), wk = 0.0026178 k( 100) = ( 0.4404762 0.1030983 0.6123724), wk = 0.0026178 k( 101) = ( 0.4345238 0.1134081 0.6123724), wk = 0.0026178 k( 102) = ( 0.4285714 0.1237179 0.6123724), wk = 0.0026178 k( 103) = ( 0.4226190 0.1340277 0.6123724), wk = 0.0026178 k( 104) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0026178 k( 105) = ( 0.4107143 0.1546474 0.6123724), wk = 0.0026178 k( 106) = ( 0.4047619 0.1649572 0.6123724), wk = 0.0026178 k( 107) = ( 0.3988095 0.1752671 0.6123724), wk = 0.0026178 k( 108) = ( 0.3928571 0.1855769 0.6123724), wk = 0.0026178 k( 109) = ( 0.3869048 0.1958867 0.6123724), wk = 0.0026178 k( 110) = ( 0.3809524 0.2061965 0.6123724), wk = 0.0026178 k( 111) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0026178 k( 112) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0026178 k( 113) = ( 0.3688525 0.2129571 0.6023335), wk = 0.0026178 k( 114) = ( 0.3627049 0.2094078 0.5922947), wk = 0.0026178 k( 115) = ( 0.3565574 0.2058585 0.5822558), wk = 0.0026178 k( 116) = ( 0.3504098 0.2023092 0.5722169), wk = 0.0026178 k( 117) = ( 0.3442623 0.1987599 0.5621780), wk = 0.0026178 k( 118) = ( 0.3381148 0.1952106 0.5521391), wk = 0.0026178 k( 119) = ( 0.3319672 0.1916614 0.5421002), wk = 0.0026178 k( 120) = ( 0.3258197 0.1881121 0.5320613), wk = 0.0026178 k( 121) = ( 0.3196721 0.1845628 0.5220224), wk = 0.0026178 k( 122) = ( 0.3135246 0.1810135 0.5119835), wk = 0.0026178 k( 123) = ( 0.3073770 0.1774642 0.5019446), wk = 0.0026178 k( 124) = ( 0.3012295 0.1739149 0.4919057), wk = 0.0026178 k( 125) = ( 0.2950820 0.1703657 0.4818668), wk = 0.0026178 k( 126) = ( 0.2889344 0.1668164 0.4718279), wk = 0.0026178 k( 127) = ( 0.2827869 0.1632671 0.4617890), wk = 0.0026178 k( 128) = ( 0.2766393 0.1597178 0.4517502), wk = 0.0026178 k( 129) = ( 0.2704918 0.1561685 0.4417113), wk = 0.0026178 k( 130) = ( 0.2643443 0.1526192 0.4316724), wk = 0.0026178 k( 131) = ( 0.2581967 0.1490699 0.4216335), wk = 0.0026178 k( 132) = ( 0.2520492 0.1455207 0.4115946), wk = 0.0026178 k( 133) = ( 0.2459016 0.1419714 0.4015557), wk = 0.0026178 k( 134) = ( 0.2397541 0.1384221 0.3915168), wk = 0.0026178 k( 135) = ( 0.2336066 0.1348728 0.3814779), wk = 0.0026178 k( 136) = ( 0.2274590 0.1313235 0.3714390), wk = 0.0026178 k( 137) = ( 0.2213115 0.1277742 0.3614001), wk = 0.0026178 k( 138) = ( 0.2151639 0.1242250 0.3513612), wk = 0.0026178 k( 139) = ( 0.2090164 0.1206757 0.3413223), wk = 0.0026178 k( 140) = ( 0.2028688 0.1171264 0.3312834), wk = 0.0026178 k( 141) = ( 0.1967213 0.1135771 0.3212446), wk = 0.0026178 k( 142) = ( 0.1905738 0.1100278 0.3112057), wk = 0.0026178 k( 143) = ( 0.1844262 0.1064785 0.3011668), wk = 0.0026178 k( 144) = ( 0.1782787 0.1029292 0.2911279), wk = 0.0026178 k( 145) = ( 0.1721312 0.0993800 0.2810890), wk = 0.0026178 k( 146) = ( 0.1659836 0.0958307 0.2710501), wk = 0.0026178 k( 147) = ( 0.1598361 0.0922814 0.2610112), wk = 0.0026178 k( 148) = ( 0.1536885 0.0887321 0.2509723), wk = 0.0026178 k( 149) = ( 0.1475410 0.0851828 0.2409334), wk = 0.0026178 k( 150) = ( 0.1413934 0.0816335 0.2308945), wk = 0.0026178 k( 151) = ( 0.1352459 0.0780843 0.2208556), wk = 0.0026178 k( 152) = ( 0.1290984 0.0745350 0.2108167), wk = 0.0026178 k( 153) = ( 0.1229508 0.0709857 0.2007778), wk = 0.0026178 k( 154) = ( 0.1168033 0.0674364 0.1907390), wk = 0.0026178 k( 155) = ( 0.1106557 0.0638871 0.1807001), wk = 0.0026178 k( 156) = ( 0.1045082 0.0603378 0.1706612), wk = 0.0026178 k( 157) = ( 0.0983607 0.0567886 0.1606223), wk = 0.0026178 k( 158) = ( 0.0922131 0.0532393 0.1505834), wk = 0.0026178 k( 159) = ( 0.0860656 0.0496900 0.1405445), wk = 0.0026178 k( 160) = ( 0.0799180 0.0461407 0.1305056), wk = 0.0026178 k( 161) = ( 0.0737705 0.0425914 0.1204667), wk = 0.0026178 k( 162) = ( 0.0676230 0.0390421 0.1104278), wk = 0.0026178 k( 163) = ( 0.0614754 0.0354928 0.1003889), wk = 0.0026178 k( 164) = ( 0.0553279 0.0319436 0.0903500), wk = 0.0026178 k( 165) = ( 0.0491803 0.0283943 0.0803111), wk = 0.0026178 k( 166) = ( 0.0430328 0.0248450 0.0702722), wk = 0.0026178 k( 167) = ( 0.0368853 0.0212957 0.0602333), wk = 0.0026178 k( 168) = ( 0.0307377 0.0177464 0.0501945), wk = 0.0026178 k( 169) = ( 0.0245902 0.0141971 0.0401556), wk = 0.0026178 k( 170) = ( 0.0184426 0.0106479 0.0301167), wk = 0.0026178 k( 171) = ( 0.0122951 0.0070986 0.0200778), wk = 0.0026178 k( 172) = ( 0.0061475 0.0035493 0.0100389), wk = 0.0026178 k( 173) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026178 k( 174) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026178 k( 175) = ( 0.0100000 0.0057735 0.0040825), wk = 0.0026178 k( 176) = ( 0.0200000 0.0115470 0.0081650), wk = 0.0026178 k( 177) = ( 0.0300000 0.0173205 0.0122474), wk = 0.0026178 k( 178) = ( 0.0400000 0.0230940 0.0163299), wk = 0.0026178 k( 179) = ( 0.0500000 0.0288675 0.0204124), wk = 0.0026178 k( 180) = ( 0.0600000 0.0346410 0.0244949), wk = 0.0026178 k( 181) = ( 0.0700000 0.0404145 0.0285774), wk = 0.0026178 k( 182) = ( 0.0800000 0.0461880 0.0326599), wk = 0.0026178 k( 183) = ( 0.0900000 0.0519615 0.0367423), wk = 0.0026178 k( 184) = ( 0.1000000 0.0577350 0.0408248), wk = 0.0026178 k( 185) = ( 0.1100000 0.0635085 0.0449073), wk = 0.0026178 k( 186) = ( 0.1200000 0.0692820 0.0489898), wk = 0.0026178 k( 187) = ( 0.1300000 0.0750555 0.0530723), wk = 0.0026178 k( 188) = ( 0.1400000 0.0808290 0.0571548), wk = 0.0026178 k( 189) = ( 0.1500000 0.0866025 0.0612372), wk = 0.0026178 k( 190) = ( 0.1600000 0.0923760 0.0653197), wk = 0.0026178 k( 191) = ( 0.1700000 0.0981495 0.0694022), wk = 0.0026178 k( 192) = ( 0.1800000 0.1039230 0.0734847), wk = 0.0026178 k( 193) = ( 0.1900000 0.1096966 0.0775672), wk = 0.0026178 k( 194) = ( 0.2000000 0.1154701 0.0816497), wk = 0.0026178 k( 195) = ( 0.2100000 0.1212436 0.0857321), wk = 0.0026178 k( 196) = ( 0.2200000 0.1270171 0.0898146), wk = 0.0026178 k( 197) = ( 0.2300000 0.1327906 0.0938971), wk = 0.0026178 k( 198) = ( 0.2400000 0.1385641 0.0979796), wk = 0.0026178 k( 199) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0026178 k( 200) = ( 0.2600000 0.1501111 0.1061446), wk = 0.0026178 k( 201) = ( 0.2700000 0.1558846 0.1102270), wk = 0.0026178 k( 202) = ( 0.2800000 0.1616581 0.1143095), wk = 0.0026178 k( 203) = ( 0.2900000 0.1674316 0.1183920), wk = 0.0026178 k( 204) = ( 0.3000000 0.1732051 0.1224745), wk = 0.0026178 k( 205) = ( 0.3100000 0.1789786 0.1265570), wk = 0.0026178 k( 206) = ( 0.3200000 0.1847521 0.1306395), wk = 0.0026178 k( 207) = ( 0.3300000 0.1905256 0.1347219), wk = 0.0026178 k( 208) = ( 0.3400000 0.1962991 0.1388044), wk = 0.0026178 k( 209) = ( 0.3500000 0.2020726 0.1428869), wk = 0.0026178 k( 210) = ( 0.3600000 0.2078461 0.1469694), wk = 0.0026178 k( 211) = ( 0.3700000 0.2136196 0.1510519), wk = 0.0026178 k( 212) = ( 0.3800000 0.2193931 0.1551344), wk = 0.0026178 k( 213) = ( 0.3900000 0.2251666 0.1592168), wk = 0.0026178 k( 214) = ( 0.4000000 0.2309401 0.1632993), wk = 0.0026178 k( 215) = ( 0.4100000 0.2367136 0.1673818), wk = 0.0026178 k( 216) = ( 0.4200000 0.2424871 0.1714643), wk = 0.0026178 k( 217) = ( 0.4300000 0.2482606 0.1755468), wk = 0.0026178 k( 218) = ( 0.4400000 0.2540341 0.1796292), wk = 0.0026178 k( 219) = ( 0.4500000 0.2598076 0.1837117), wk = 0.0026178 k( 220) = ( 0.4600000 0.2655811 0.1877942), wk = 0.0026178 k( 221) = ( 0.4700000 0.2713546 0.1918767), wk = 0.0026178 k( 222) = ( 0.4800000 0.2771281 0.1959592), wk = 0.0026178 k( 223) = ( 0.4900000 0.2829016 0.2000417), wk = 0.0026178 k( 224) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026178 k( 225) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026178 k( 226) = ( 0.5035714 0.2783653 0.2099563), wk = 0.0026178 k( 227) = ( 0.5071429 0.2680555 0.2157884), wk = 0.0026178 k( 228) = ( 0.5107143 0.2577457 0.2216205), wk = 0.0026178 k( 229) = ( 0.5142857 0.2474358 0.2274526), wk = 0.0026178 k( 230) = ( 0.5178571 0.2371260 0.2332847), wk = 0.0026178 k( 231) = ( 0.5214286 0.2268162 0.2391169), wk = 0.0026178 k( 232) = ( 0.5250000 0.2165064 0.2449490), wk = 0.0026178 k( 233) = ( 0.5285714 0.2061965 0.2507811), wk = 0.0026178 k( 234) = ( 0.5321429 0.1958867 0.2566132), wk = 0.0026178 k( 235) = ( 0.5357143 0.1855769 0.2624453), wk = 0.0026178 k( 236) = ( 0.5392857 0.1752670 0.2682774), wk = 0.0026178 k( 237) = ( 0.5428571 0.1649572 0.2741096), wk = 0.0026178 k( 238) = ( 0.5464286 0.1546474 0.2799417), wk = 0.0026178 k( 239) = ( 0.5500000 0.1443376 0.2857738), wk = 0.0026178 k( 240) = ( 0.5535714 0.1340277 0.2916059), wk = 0.0026178 k( 241) = ( 0.5571429 0.1237179 0.2974380), wk = 0.0026178 k( 242) = ( 0.5607143 0.1134081 0.3032702), wk = 0.0026178 k( 243) = ( 0.5642857 0.1030983 0.3091023), wk = 0.0026178 k( 244) = ( 0.5678571 0.0927884 0.3149344), wk = 0.0026178 k( 245) = ( 0.5714286 0.0824786 0.3207665), wk = 0.0026178 k( 246) = ( 0.5750000 0.0721688 0.3265986), wk = 0.0026178 k( 247) = ( 0.5785714 0.0618590 0.3324308), wk = 0.0026178 k( 248) = ( 0.5821429 0.0515491 0.3382629), wk = 0.0026178 k( 249) = ( 0.5857143 0.0412393 0.3440950), wk = 0.0026178 k( 250) = ( 0.5892857 0.0309295 0.3499271), wk = 0.0026178 k( 251) = ( 0.5928571 0.0206196 0.3557592), wk = 0.0026178 k( 252) = ( 0.5964286 0.0103098 0.3615913), wk = 0.0026178 k( 253) = ( 0.6000000 -0.0000000 0.3674235), wk = 0.0026178 k( 254) = ( 0.6035714 -0.0103098 0.3732556), wk = 0.0026178 k( 255) = ( 0.6071429 -0.0206196 0.3790877), wk = 0.0026178 k( 256) = ( 0.6107143 -0.0309295 0.3849198), wk = 0.0026178 k( 257) = ( 0.6142857 -0.0412393 0.3907519), wk = 0.0026178 k( 258) = ( 0.6178571 -0.0515491 0.3965841), wk = 0.0026178 k( 259) = ( 0.6214286 -0.0618590 0.4024162), wk = 0.0026178 k( 260) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0026178 k( 261) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0026178 k( 262) = ( 0.6190476 -0.0687322 0.4179685), wk = 0.0026178 k( 263) = ( 0.6130952 -0.0652956 0.4276887), wk = 0.0026178 k( 264) = ( 0.6071429 -0.0618590 0.4374089), wk = 0.0026178 k( 265) = ( 0.6011905 -0.0584224 0.4471291), wk = 0.0026178 k( 266) = ( 0.5952381 -0.0549857 0.4568493), wk = 0.0026178 k( 267) = ( 0.5892857 -0.0515491 0.4665695), wk = 0.0026178 k( 268) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0026178 k( 269) = ( 0.5773810 -0.0446759 0.4860099), wk = 0.0026178 k( 270) = ( 0.5714286 -0.0412393 0.4957301), wk = 0.0026178 k( 271) = ( 0.5654762 -0.0378027 0.5054503), wk = 0.0026178 k( 272) = ( 0.5595238 -0.0343661 0.5151705), wk = 0.0026178 k( 273) = ( 0.5535714 -0.0309295 0.5248907), wk = 0.0026178 k( 274) = ( 0.5476190 -0.0274929 0.5346109), wk = 0.0026178 k( 275) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0026178 k( 276) = ( 0.5357143 -0.0206197 0.5540512), wk = 0.0026178 k( 277) = ( 0.5297619 -0.0171830 0.5637715), wk = 0.0026178 k( 278) = ( 0.5238095 -0.0137464 0.5734917), wk = 0.0026178 k( 279) = ( 0.5178571 -0.0103098 0.5832118), wk = 0.0026178 k( 280) = ( 0.5119048 -0.0068732 0.5929320), wk = 0.0026178 k( 281) = ( 0.5059524 -0.0034366 0.6026522), wk = 0.0026178 k( 282) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0026178 k( 283) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0026178 k( 284) = ( 0.5000000 0.0070409 0.6024152), wk = 0.0026178 k( 285) = ( 0.5000000 0.0140817 0.5924579), wk = 0.0026178 k( 286) = ( 0.5000000 0.0211226 0.5825006), wk = 0.0026178 k( 287) = ( 0.5000000 0.0281634 0.5725433), wk = 0.0026178 k( 288) = ( 0.5000000 0.0352043 0.5625861), wk = 0.0026178 k( 289) = ( 0.5000000 0.0422451 0.5526288), wk = 0.0026178 k( 290) = ( 0.5000000 0.0492860 0.5426715), wk = 0.0026178 k( 291) = ( 0.5000000 0.0563269 0.5327142), wk = 0.0026178 k( 292) = ( 0.5000000 0.0633677 0.5227570), wk = 0.0026178 k( 293) = ( 0.5000000 0.0704086 0.5127997), wk = 0.0026178 k( 294) = ( 0.5000000 0.0774494 0.5028424), wk = 0.0026178 k( 295) = ( 0.5000000 0.0844903 0.4928851), wk = 0.0026178 k( 296) = ( 0.5000000 0.0915311 0.4829279), wk = 0.0026178 k( 297) = ( 0.5000000 0.0985720 0.4729706), wk = 0.0026178 k( 298) = ( 0.5000000 0.1056128 0.4630133), wk = 0.0026178 k( 299) = ( 0.5000000 0.1126537 0.4530560), wk = 0.0026178 k( 300) = ( 0.5000000 0.1196946 0.4430987), wk = 0.0026178 k( 301) = ( 0.5000000 0.1267354 0.4331415), wk = 0.0026178 k( 302) = ( 0.5000000 0.1337763 0.4231842), wk = 0.0026178 k( 303) = ( 0.5000000 0.1408171 0.4132269), wk = 0.0026178 k( 304) = ( 0.5000000 0.1478580 0.4032697), wk = 0.0026178 k( 305) = ( 0.5000000 0.1548989 0.3933124), wk = 0.0026178 k( 306) = ( 0.5000000 0.1619397 0.3833551), wk = 0.0026178 k( 307) = ( 0.5000000 0.1689806 0.3733978), wk = 0.0026178 k( 308) = ( 0.5000000 0.1760214 0.3634406), wk = 0.0026178 k( 309) = ( 0.5000000 0.1830623 0.3534833), wk = 0.0026178 k( 310) = ( 0.5000000 0.1901031 0.3435260), wk = 0.0026178 k( 311) = ( 0.5000000 0.1971440 0.3335687), wk = 0.0026178 k( 312) = ( 0.5000000 0.2041849 0.3236114), wk = 0.0026178 k( 313) = ( 0.5000000 0.2112257 0.3136542), wk = 0.0026178 k( 314) = ( 0.5000000 0.2182666 0.3036969), wk = 0.0026178 k( 315) = ( 0.5000000 0.2253074 0.2937396), wk = 0.0026178 k( 316) = ( 0.5000000 0.2323483 0.2837824), wk = 0.0026178 k( 317) = ( 0.5000000 0.2393891 0.2738251), wk = 0.0026178 k( 318) = ( 0.5000000 0.2464300 0.2638678), wk = 0.0026178 k( 319) = ( 0.5000000 0.2534709 0.2539105), wk = 0.0026178 k( 320) = ( 0.5000000 0.2605117 0.2439532), wk = 0.0026178 k( 321) = ( 0.5000000 0.2675526 0.2339960), wk = 0.0026178 k( 322) = ( 0.5000000 0.2745934 0.2240387), wk = 0.0026178 k( 323) = ( 0.5000000 0.2816343 0.2140814), wk = 0.0026178 k( 324) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026178 k( 325) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026178 k( 326) = ( 0.4964286 0.2866132 0.2157884), wk = 0.0026178 k( 327) = ( 0.4928571 0.2845512 0.2274526), wk = 0.0026178 k( 328) = ( 0.4892857 0.2824892 0.2391169), wk = 0.0026178 k( 329) = ( 0.4857143 0.2804273 0.2507811), wk = 0.0026178 k( 330) = ( 0.4821429 0.2783653 0.2624453), wk = 0.0026178 k( 331) = ( 0.4785714 0.2763033 0.2741096), wk = 0.0026178 k( 332) = ( 0.4750000 0.2742414 0.2857738), wk = 0.0026178 k( 333) = ( 0.4714286 0.2721794 0.2974380), wk = 0.0026178 k( 334) = ( 0.4678571 0.2701174 0.3091023), wk = 0.0026178 k( 335) = ( 0.4642857 0.2680555 0.3207665), wk = 0.0026178 k( 336) = ( 0.4607143 0.2659935 0.3324307), wk = 0.0026178 k( 337) = ( 0.4571429 0.2639316 0.3440950), wk = 0.0026178 k( 338) = ( 0.4535714 0.2618696 0.3557592), wk = 0.0026178 k( 339) = ( 0.4500000 0.2598076 0.3674235), wk = 0.0026178 k( 340) = ( 0.4464286 0.2577457 0.3790877), wk = 0.0026178 k( 341) = ( 0.4428571 0.2556837 0.3907519), wk = 0.0026178 k( 342) = ( 0.4392857 0.2536217 0.4024162), wk = 0.0026178 k( 343) = ( 0.4357143 0.2515598 0.4140804), wk = 0.0026178 k( 344) = ( 0.4321429 0.2494978 0.4257446), wk = 0.0026178 k( 345) = ( 0.4285714 0.2474358 0.4374089), wk = 0.0026178 k( 346) = ( 0.4250000 0.2453739 0.4490731), wk = 0.0026178 k( 347) = ( 0.4214286 0.2433119 0.4607374), wk = 0.0026178 k( 348) = ( 0.4178571 0.2412499 0.4724016), wk = 0.0026178 k( 349) = ( 0.4142857 0.2391880 0.4840658), wk = 0.0026178 k( 350) = ( 0.4107143 0.2371260 0.4957301), wk = 0.0026178 k( 351) = ( 0.4071429 0.2350640 0.5073943), wk = 0.0026178 k( 352) = ( 0.4035714 0.2330021 0.5190585), wk = 0.0026178 k( 353) = ( 0.4000000 0.2309401 0.5307228), wk = 0.0026178 k( 354) = ( 0.3964286 0.2288781 0.5423870), wk = 0.0026178 k( 355) = ( 0.3928571 0.2268162 0.5540512), wk = 0.0026178 k( 356) = ( 0.3892857 0.2247542 0.5657155), wk = 0.0026178 k( 357) = ( 0.3857143 0.2226922 0.5773797), wk = 0.0026178 k( 358) = ( 0.3821429 0.2206303 0.5890440), wk = 0.0026178 k( 359) = ( 0.3785714 0.2185683 0.6007082), wk = 0.0026178 k( 360) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0026178 k( 361) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0026178 k( 362) = ( 0.6190476 -0.0824786 0.4082483), wk = 0.0026178 k( 363) = ( 0.6130952 -0.0927884 0.4082483), wk = 0.0026178 k( 364) = ( 0.6071429 -0.1030983 0.4082483), wk = 0.0026178 k( 365) = ( 0.6011905 -0.1134081 0.4082483), wk = 0.0026178 k( 366) = ( 0.5952381 -0.1237179 0.4082483), wk = 0.0026178 k( 367) = ( 0.5892857 -0.1340277 0.4082483), wk = 0.0026178 k( 368) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0026178 k( 369) = ( 0.5773810 -0.1546474 0.4082483), wk = 0.0026178 k( 370) = ( 0.5714286 -0.1649572 0.4082483), wk = 0.0026178 k( 371) = ( 0.5654762 -0.1752670 0.4082483), wk = 0.0026178 k( 372) = ( 0.5595238 -0.1855769 0.4082483), wk = 0.0026178 k( 373) = ( 0.5535714 -0.1958867 0.4082483), wk = 0.0026178 k( 374) = ( 0.5476190 -0.2061965 0.4082483), wk = 0.0026178 k( 375) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0026178 k( 376) = ( 0.5357143 -0.2268162 0.4082483), wk = 0.0026178 k( 377) = ( 0.5297619 -0.2371260 0.4082483), wk = 0.0026178 k( 378) = ( 0.5238095 -0.2474358 0.4082483), wk = 0.0026178 k( 379) = ( 0.5178571 -0.2577456 0.4082483), wk = 0.0026178 k( 380) = ( 0.5119048 -0.2680555 0.4082483), wk = 0.0026178 k( 381) = ( 0.5059524 -0.2783653 0.4082483), wk = 0.0026178 k( 382) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0026178 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026178 k( 2) = ( 0.0086207 0.0000000 0.0086207), wk = 0.0026178 k( 3) = ( 0.0172414 0.0000000 0.0172414), wk = 0.0026178 k( 4) = ( 0.0258621 0.0000000 0.0258621), wk = 0.0026178 k( 5) = ( 0.0344828 0.0000000 0.0344828), wk = 0.0026178 k( 6) = ( 0.0431035 -0.0000000 0.0431035), wk = 0.0026178 k( 7) = ( 0.0517241 0.0000000 0.0517241), wk = 0.0026178 k( 8) = ( 0.0603448 0.0000000 0.0603448), wk = 0.0026178 k( 9) = ( 0.0689655 0.0000000 0.0689655), wk = 0.0026178 k( 10) = ( 0.0775862 0.0000000 0.0775862), wk = 0.0026178 k( 11) = ( 0.0862069 -0.0000000 0.0862069), wk = 0.0026178 k( 12) = ( 0.0948276 0.0000000 0.0948276), wk = 0.0026178 k( 13) = ( 0.1034483 0.0000000 0.1034483), wk = 0.0026178 k( 14) = ( 0.1120690 0.0000000 0.1120690), wk = 0.0026178 k( 15) = ( 0.1206897 0.0000000 0.1206897), wk = 0.0026178 k( 16) = ( 0.1293103 0.0000000 0.1293103), wk = 0.0026178 k( 17) = ( 0.1379310 0.0000000 0.1379310), wk = 0.0026178 k( 18) = ( 0.1465517 -0.0000000 0.1465517), wk = 0.0026178 k( 19) = ( 0.1551724 0.0000000 0.1551724), wk = 0.0026178 k( 20) = ( 0.1637931 -0.0000000 0.1637931), wk = 0.0026178 k( 21) = ( 0.1724138 -0.0000000 0.1724138), wk = 0.0026178 k( 22) = ( 0.1810345 0.0000000 0.1810345), wk = 0.0026178 k( 23) = ( 0.1896552 0.0000000 0.1896552), wk = 0.0026178 k( 24) = ( 0.1982759 0.0000000 0.1982759), wk = 0.0026178 k( 25) = ( 0.2068966 0.0000000 0.2068966), wk = 0.0026178 k( 26) = ( 0.2155172 0.0000000 0.2155172), wk = 0.0026178 k( 27) = ( 0.2241379 0.0000000 0.2241379), wk = 0.0026178 k( 28) = ( 0.2327586 0.0000000 0.2327586), wk = 0.0026178 k( 29) = ( 0.2413793 -0.0000000 0.2413793), wk = 0.0026178 k( 30) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0026178 k( 31) = ( 0.2586207 0.0000000 0.2586207), wk = 0.0026178 k( 32) = ( 0.2672414 0.0000000 0.2672414), wk = 0.0026178 k( 33) = ( 0.2758621 -0.0000000 0.2758621), wk = 0.0026178 k( 34) = ( 0.2844828 0.0000000 0.2844828), wk = 0.0026178 k( 35) = ( 0.2931034 0.0000000 0.2931034), wk = 0.0026178 k( 36) = ( 0.3017241 0.0000000 0.3017241), wk = 0.0026178 k( 37) = ( 0.3103448 -0.0000000 0.3103448), wk = 0.0026178 k( 38) = ( 0.3189655 -0.0000000 0.3189655), wk = 0.0026178 k( 39) = ( 0.3275862 -0.0000000 0.3275862), wk = 0.0026178 k( 40) = ( 0.3362069 0.0000000 0.3362069), wk = 0.0026178 k( 41) = ( 0.3448276 -0.0000000 0.3448276), wk = 0.0026178 k( 42) = ( 0.3534483 -0.0000000 0.3534483), wk = 0.0026178 k( 43) = ( 0.3620690 -0.0000000 0.3620690), wk = 0.0026178 k( 44) = ( 0.3706897 -0.0000000 0.3706897), wk = 0.0026178 k( 45) = ( 0.3793103 0.0000000 0.3793103), wk = 0.0026178 k( 46) = ( 0.3879310 0.0000000 0.3879310), wk = 0.0026178 k( 47) = ( 0.3965517 0.0000000 0.3965517), wk = 0.0026178 k( 48) = ( 0.4051724 0.0000000 0.4051724), wk = 0.0026178 k( 49) = ( 0.4137931 0.0000000 0.4137931), wk = 0.0026178 k( 50) = ( 0.4224138 0.0000000 0.4224138), wk = 0.0026178 k( 51) = ( 0.4310345 0.0000000 0.4310345), wk = 0.0026178 k( 52) = ( 0.4396552 -0.0000000 0.4396552), wk = 0.0026178 k( 53) = ( 0.4482759 0.0000000 0.4482759), wk = 0.0026178 k( 54) = ( 0.4568966 0.0000000 0.4568966), wk = 0.0026178 k( 55) = ( 0.4655172 0.0000000 0.4655172), wk = 0.0026178 k( 56) = ( 0.4741379 -0.0000000 0.4741379), wk = 0.0026178 k( 57) = ( 0.4827586 -0.0000000 0.4827586), wk = 0.0026178 k( 58) = ( 0.4913793 0.0000000 0.4913793), wk = 0.0026178 k( 59) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0026178 k( 60) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0026178 k( 61) = ( 0.5000000 0.0086207 0.5086207), wk = 0.0026178 k( 62) = ( 0.5000000 0.0172414 0.5172414), wk = 0.0026178 k( 63) = ( 0.5000000 0.0258621 0.5258621), wk = 0.0026178 k( 64) = ( 0.5000000 0.0344828 0.5344828), wk = 0.0026178 k( 65) = ( 0.5000000 0.0431034 0.5431035), wk = 0.0026178 k( 66) = ( 0.5000000 0.0517241 0.5517241), wk = 0.0026178 k( 67) = ( 0.5000000 0.0603448 0.5603448), wk = 0.0026178 k( 68) = ( 0.5000000 0.0689655 0.5689655), wk = 0.0026178 k( 69) = ( 0.5000000 0.0775862 0.5775862), wk = 0.0026178 k( 70) = ( 0.5000000 0.0862069 0.5862069), wk = 0.0026178 k( 71) = ( 0.5000000 0.0948276 0.5948276), wk = 0.0026178 k( 72) = ( 0.5000000 0.1034483 0.6034483), wk = 0.0026178 k( 73) = ( 0.5000000 0.1120690 0.6120690), wk = 0.0026178 k( 74) = ( 0.5000000 0.1206897 0.6206897), wk = 0.0026178 k( 75) = ( 0.5000000 0.1293103 0.6293103), wk = 0.0026178 k( 76) = ( 0.5000000 0.1379310 0.6379310), wk = 0.0026178 k( 77) = ( 0.5000000 0.1465517 0.6465517), wk = 0.0026178 k( 78) = ( 0.5000000 0.1551724 0.6551724), wk = 0.0026178 k( 79) = ( 0.5000000 0.1637931 0.6637931), wk = 0.0026178 k( 80) = ( 0.5000000 0.1724138 0.6724138), wk = 0.0026178 k( 81) = ( 0.5000000 0.1810345 0.6810345), wk = 0.0026178 k( 82) = ( 0.5000000 0.1896552 0.6896552), wk = 0.0026178 k( 83) = ( 0.5000000 0.1982759 0.6982759), wk = 0.0026178 k( 84) = ( 0.5000000 0.2068966 0.7068965), wk = 0.0026178 k( 85) = ( 0.5000000 0.2155172 0.7155172), wk = 0.0026178 k( 86) = ( 0.5000000 0.2241379 0.7241379), wk = 0.0026178 k( 87) = ( 0.5000000 0.2327586 0.7327586), wk = 0.0026178 k( 88) = ( 0.5000000 0.2413793 0.7413793), wk = 0.0026178 k( 89) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026178 k( 90) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026178 k( 91) = ( 0.4940476 0.2559524 0.7500000), wk = 0.0026178 k( 92) = ( 0.4880952 0.2619048 0.7500000), wk = 0.0026178 k( 93) = ( 0.4821429 0.2678571 0.7500000), wk = 0.0026178 k( 94) = ( 0.4761905 0.2738095 0.7500000), wk = 0.0026178 k( 95) = ( 0.4702381 0.2797619 0.7500000), wk = 0.0026178 k( 96) = ( 0.4642857 0.2857143 0.7500000), wk = 0.0026178 k( 97) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0026178 k( 98) = ( 0.4523810 0.2976190 0.7500000), wk = 0.0026178 k( 99) = ( 0.4464286 0.3035714 0.7500000), wk = 0.0026178 k( 100) = ( 0.4404762 0.3095238 0.7500000), wk = 0.0026178 k( 101) = ( 0.4345238 0.3154762 0.7500000), wk = 0.0026178 k( 102) = ( 0.4285714 0.3214286 0.7500000), wk = 0.0026178 k( 103) = ( 0.4226190 0.3273810 0.7500000), wk = 0.0026178 k( 104) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0026178 k( 105) = ( 0.4107143 0.3392857 0.7500000), wk = 0.0026178 k( 106) = ( 0.4047619 0.3452381 0.7500000), wk = 0.0026178 k( 107) = ( 0.3988095 0.3511905 0.7500000), wk = 0.0026178 k( 108) = ( 0.3928571 0.3571429 0.7500000), wk = 0.0026178 k( 109) = ( 0.3869048 0.3630952 0.7500000), wk = 0.0026178 k( 110) = ( 0.3809524 0.3690476 0.7500000), wk = 0.0026178 k( 111) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0026178 k( 112) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0026178 k( 113) = ( 0.3688525 0.3688525 0.7377049), wk = 0.0026178 k( 114) = ( 0.3627049 0.3627049 0.7254098), wk = 0.0026178 k( 115) = ( 0.3565574 0.3565574 0.7131148), wk = 0.0026178 k( 116) = ( 0.3504098 0.3504098 0.7008197), wk = 0.0026178 k( 117) = ( 0.3442623 0.3442623 0.6885246), wk = 0.0026178 k( 118) = ( 0.3381148 0.3381148 0.6762295), wk = 0.0026178 k( 119) = ( 0.3319672 0.3319672 0.6639344), wk = 0.0026178 k( 120) = ( 0.3258197 0.3258197 0.6516393), wk = 0.0026178 k( 121) = ( 0.3196721 0.3196721 0.6393443), wk = 0.0026178 k( 122) = ( 0.3135246 0.3135246 0.6270492), wk = 0.0026178 k( 123) = ( 0.3073770 0.3073771 0.6147541), wk = 0.0026178 k( 124) = ( 0.3012295 0.3012295 0.6024590), wk = 0.0026178 k( 125) = ( 0.2950820 0.2950820 0.5901639), wk = 0.0026178 k( 126) = ( 0.2889344 0.2889344 0.5778688), wk = 0.0026178 k( 127) = ( 0.2827869 0.2827869 0.5655738), wk = 0.0026178 k( 128) = ( 0.2766393 0.2766393 0.5532787), wk = 0.0026178 k( 129) = ( 0.2704918 0.2704918 0.5409836), wk = 0.0026178 k( 130) = ( 0.2643443 0.2643443 0.5286885), wk = 0.0026178 k( 131) = ( 0.2581967 0.2581967 0.5163934), wk = 0.0026178 k( 132) = ( 0.2520492 0.2520492 0.5040984), wk = 0.0026178 k( 133) = ( 0.2459016 0.2459016 0.4918033), wk = 0.0026178 k( 134) = ( 0.2397541 0.2397541 0.4795082), wk = 0.0026178 k( 135) = ( 0.2336066 0.2336066 0.4672131), wk = 0.0026178 k( 136) = ( 0.2274590 0.2274590 0.4549180), wk = 0.0026178 k( 137) = ( 0.2213115 0.2213115 0.4426230), wk = 0.0026178 k( 138) = ( 0.2151639 0.2151639 0.4303279), wk = 0.0026178 k( 139) = ( 0.2090164 0.2090164 0.4180328), wk = 0.0026178 k( 140) = ( 0.2028688 0.2028688 0.4057377), wk = 0.0026178 k( 141) = ( 0.1967213 0.1967213 0.3934426), wk = 0.0026178 k( 142) = ( 0.1905738 0.1905738 0.3811475), wk = 0.0026178 k( 143) = ( 0.1844262 0.1844262 0.3688525), wk = 0.0026178 k( 144) = ( 0.1782787 0.1782787 0.3565574), wk = 0.0026178 k( 145) = ( 0.1721312 0.1721312 0.3442623), wk = 0.0026178 k( 146) = ( 0.1659836 0.1659836 0.3319672), wk = 0.0026178 k( 147) = ( 0.1598361 0.1598361 0.3196721), wk = 0.0026178 k( 148) = ( 0.1536885 0.1536885 0.3073770), wk = 0.0026178 k( 149) = ( 0.1475410 0.1475410 0.2950820), wk = 0.0026178 k( 150) = ( 0.1413934 0.1413934 0.2827869), wk = 0.0026178 k( 151) = ( 0.1352459 0.1352459 0.2704918), wk = 0.0026178 k( 152) = ( 0.1290984 0.1290984 0.2581967), wk = 0.0026178 k( 153) = ( 0.1229508 0.1229508 0.2459016), wk = 0.0026178 k( 154) = ( 0.1168033 0.1168033 0.2336066), wk = 0.0026178 k( 155) = ( 0.1106557 0.1106557 0.2213115), wk = 0.0026178 k( 156) = ( 0.1045082 0.1045082 0.2090164), wk = 0.0026178 k( 157) = ( 0.0983607 0.0983607 0.1967213), wk = 0.0026178 k( 158) = ( 0.0922131 0.0922131 0.1844262), wk = 0.0026178 k( 159) = ( 0.0860656 0.0860656 0.1721312), wk = 0.0026178 k( 160) = ( 0.0799180 0.0799180 0.1598361), wk = 0.0026178 k( 161) = ( 0.0737705 0.0737705 0.1475410), wk = 0.0026178 k( 162) = ( 0.0676230 0.0676230 0.1352459), wk = 0.0026178 k( 163) = ( 0.0614754 0.0614754 0.1229508), wk = 0.0026178 k( 164) = ( 0.0553279 0.0553279 0.1106557), wk = 0.0026178 k( 165) = ( 0.0491803 0.0491803 0.0983607), wk = 0.0026178 k( 166) = ( 0.0430328 0.0430328 0.0860656), wk = 0.0026178 k( 167) = ( 0.0368853 0.0368853 0.0737705), wk = 0.0026178 k( 168) = ( 0.0307377 0.0307377 0.0614754), wk = 0.0026178 k( 169) = ( 0.0245902 0.0245902 0.0491803), wk = 0.0026178 k( 170) = ( 0.0184426 0.0184426 0.0368852), wk = 0.0026178 k( 171) = ( 0.0122951 0.0122951 0.0245902), wk = 0.0026178 k( 172) = ( 0.0061475 0.0061475 0.0122951), wk = 0.0026178 k( 173) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026178 k( 174) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026178 k( 175) = ( 0.0100000 0.0100000 0.0100000), wk = 0.0026178 k( 176) = ( 0.0200000 0.0200000 0.0200000), wk = 0.0026178 k( 177) = ( 0.0300000 0.0300000 0.0300000), wk = 0.0026178 k( 178) = ( 0.0400000 0.0400000 0.0400000), wk = 0.0026178 k( 179) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0026178 k( 180) = ( 0.0600000 0.0600000 0.0600000), wk = 0.0026178 k( 181) = ( 0.0700000 0.0700000 0.0700000), wk = 0.0026178 k( 182) = ( 0.0800000 0.0800000 0.0800000), wk = 0.0026178 k( 183) = ( 0.0900000 0.0900000 0.0900000), wk = 0.0026178 k( 184) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0026178 k( 185) = ( 0.1100000 0.1100000 0.1100000), wk = 0.0026178 k( 186) = ( 0.1200000 0.1200000 0.1200000), wk = 0.0026178 k( 187) = ( 0.1300000 0.1300000 0.1300000), wk = 0.0026178 k( 188) = ( 0.1400000 0.1400000 0.1400000), wk = 0.0026178 k( 189) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0026178 k( 190) = ( 0.1600000 0.1600000 0.1600000), wk = 0.0026178 k( 191) = ( 0.1700000 0.1700000 0.1700000), wk = 0.0026178 k( 192) = ( 0.1800000 0.1800000 0.1800000), wk = 0.0026178 k( 193) = ( 0.1900000 0.1900000 0.1900000), wk = 0.0026178 k( 194) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0026178 k( 195) = ( 0.2100000 0.2100000 0.2100000), wk = 0.0026178 k( 196) = ( 0.2200000 0.2200000 0.2200000), wk = 0.0026178 k( 197) = ( 0.2300000 0.2300000 0.2300000), wk = 0.0026178 k( 198) = ( 0.2400000 0.2400000 0.2400000), wk = 0.0026178 k( 199) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0026178 k( 200) = ( 0.2600000 0.2600000 0.2600000), wk = 0.0026178 k( 201) = ( 0.2700000 0.2700000 0.2700000), wk = 0.0026178 k( 202) = ( 0.2800000 0.2800000 0.2800000), wk = 0.0026178 k( 203) = ( 0.2900000 0.2900000 0.2900000), wk = 0.0026178 k( 204) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0026178 k( 205) = ( 0.3100000 0.3100000 0.3100000), wk = 0.0026178 k( 206) = ( 0.3200000 0.3200000 0.3200000), wk = 0.0026178 k( 207) = ( 0.3300000 0.3300000 0.3300000), wk = 0.0026178 k( 208) = ( 0.3400000 0.3400000 0.3400000), wk = 0.0026178 k( 209) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0026178 k( 210) = ( 0.3600000 0.3600000 0.3600000), wk = 0.0026178 k( 211) = ( 0.3700000 0.3700000 0.3700000), wk = 0.0026178 k( 212) = ( 0.3800000 0.3800000 0.3800000), wk = 0.0026178 k( 213) = ( 0.3900000 0.3900000 0.3900000), wk = 0.0026178 k( 214) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0026178 k( 215) = ( 0.4100000 0.4100000 0.4100000), wk = 0.0026178 k( 216) = ( 0.4200000 0.4200000 0.4200000), wk = 0.0026178 k( 217) = ( 0.4300000 0.4300000 0.4300000), wk = 0.0026178 k( 218) = ( 0.4400000 0.4400000 0.4400000), wk = 0.0026178 k( 219) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0026178 k( 220) = ( 0.4600000 0.4600000 0.4600000), wk = 0.0026178 k( 221) = ( 0.4700000 0.4700000 0.4700000), wk = 0.0026178 k( 222) = ( 0.4800000 0.4800000 0.4800000), wk = 0.0026178 k( 223) = ( 0.4900000 0.4900000 0.4900000), wk = 0.0026178 k( 224) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026178 k( 225) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026178 k( 226) = ( 0.5035714 0.4928571 0.5035714), wk = 0.0026178 k( 227) = ( 0.5071429 0.4857143 0.5071429), wk = 0.0026178 k( 228) = ( 0.5107143 0.4785714 0.5107143), wk = 0.0026178 k( 229) = ( 0.5142857 0.4714286 0.5142857), wk = 0.0026178 k( 230) = ( 0.5178571 0.4642857 0.5178571), wk = 0.0026178 k( 231) = ( 0.5214286 0.4571429 0.5214286), wk = 0.0026178 k( 232) = ( 0.5250000 0.4500000 0.5250000), wk = 0.0026178 k( 233) = ( 0.5285714 0.4428571 0.5285714), wk = 0.0026178 k( 234) = ( 0.5321429 0.4357143 0.5321429), wk = 0.0026178 k( 235) = ( 0.5357143 0.4285714 0.5357143), wk = 0.0026178 k( 236) = ( 0.5392857 0.4214286 0.5392857), wk = 0.0026178 k( 237) = ( 0.5428571 0.4142857 0.5428571), wk = 0.0026178 k( 238) = ( 0.5464286 0.4071429 0.5464286), wk = 0.0026178 k( 239) = ( 0.5500000 0.4000000 0.5500000), wk = 0.0026178 k( 240) = ( 0.5535714 0.3928571 0.5535714), wk = 0.0026178 k( 241) = ( 0.5571429 0.3857143 0.5571429), wk = 0.0026178 k( 242) = ( 0.5607143 0.3785714 0.5607143), wk = 0.0026178 k( 243) = ( 0.5642857 0.3714286 0.5642857), wk = 0.0026178 k( 244) = ( 0.5678571 0.3642857 0.5678571), wk = 0.0026178 k( 245) = ( 0.5714286 0.3571429 0.5714286), wk = 0.0026178 k( 246) = ( 0.5750000 0.3500000 0.5750000), wk = 0.0026178 k( 247) = ( 0.5785714 0.3428571 0.5785714), wk = 0.0026178 k( 248) = ( 0.5821429 0.3357143 0.5821429), wk = 0.0026178 k( 249) = ( 0.5857143 0.3285714 0.5857143), wk = 0.0026178 k( 250) = ( 0.5892857 0.3214286 0.5892857), wk = 0.0026178 k( 251) = ( 0.5928571 0.3142857 0.5928571), wk = 0.0026178 k( 252) = ( 0.5964286 0.3071429 0.5964286), wk = 0.0026178 k( 253) = ( 0.6000000 0.3000000 0.6000000), wk = 0.0026178 k( 254) = ( 0.6035714 0.2928571 0.6035714), wk = 0.0026178 k( 255) = ( 0.6071429 0.2857143 0.6071429), wk = 0.0026178 k( 256) = ( 0.6107143 0.2785714 0.6107143), wk = 0.0026178 k( 257) = ( 0.6142857 0.2714286 0.6142857), wk = 0.0026178 k( 258) = ( 0.6178571 0.2642857 0.6178571), wk = 0.0026178 k( 259) = ( 0.6214286 0.2571429 0.6214286), wk = 0.0026178 k( 260) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0026178 k( 261) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0026178 k( 262) = ( 0.6190476 0.2500000 0.6309524), wk = 0.0026178 k( 263) = ( 0.6130952 0.2500000 0.6369048), wk = 0.0026178 k( 264) = ( 0.6071429 0.2500000 0.6428571), wk = 0.0026178 k( 265) = ( 0.6011905 0.2500000 0.6488095), wk = 0.0026178 k( 266) = ( 0.5952381 0.2500000 0.6547619), wk = 0.0026178 k( 267) = ( 0.5892857 0.2500000 0.6607143), wk = 0.0026178 k( 268) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0026178 k( 269) = ( 0.5773810 0.2500000 0.6726190), wk = 0.0026178 k( 270) = ( 0.5714286 0.2500000 0.6785714), wk = 0.0026178 k( 271) = ( 0.5654762 0.2500000 0.6845238), wk = 0.0026178 k( 272) = ( 0.5595238 0.2500000 0.6904762), wk = 0.0026178 k( 273) = ( 0.5535714 0.2500000 0.6964286), wk = 0.0026178 k( 274) = ( 0.5476190 0.2500000 0.7023810), wk = 0.0026178 k( 275) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0026178 k( 276) = ( 0.5357143 0.2500000 0.7142857), wk = 0.0026178 k( 277) = ( 0.5297619 0.2500000 0.7202381), wk = 0.0026178 k( 278) = ( 0.5238095 0.2500000 0.7261905), wk = 0.0026178 k( 279) = ( 0.5178571 0.2500000 0.7321429), wk = 0.0026178 k( 280) = ( 0.5119048 0.2500000 0.7380952), wk = 0.0026178 k( 281) = ( 0.5059524 0.2500000 0.7440476), wk = 0.0026178 k( 282) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026178 k( 283) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026178 k( 284) = ( 0.5000000 0.2560976 0.7439024), wk = 0.0026178 k( 285) = ( 0.5000000 0.2621951 0.7378049), wk = 0.0026178 k( 286) = ( 0.5000000 0.2682927 0.7317073), wk = 0.0026178 k( 287) = ( 0.5000000 0.2743902 0.7256098), wk = 0.0026178 k( 288) = ( 0.5000000 0.2804878 0.7195122), wk = 0.0026178 k( 289) = ( 0.5000000 0.2865854 0.7134146), wk = 0.0026178 k( 290) = ( 0.5000000 0.2926829 0.7073171), wk = 0.0026178 k( 291) = ( 0.5000000 0.2987805 0.7012195), wk = 0.0026178 k( 292) = ( 0.5000000 0.3048781 0.6951220), wk = 0.0026178 k( 293) = ( 0.5000000 0.3109756 0.6890244), wk = 0.0026178 k( 294) = ( 0.5000000 0.3170732 0.6829268), wk = 0.0026178 k( 295) = ( 0.5000000 0.3231707 0.6768293), wk = 0.0026178 k( 296) = ( 0.5000000 0.3292683 0.6707317), wk = 0.0026178 k( 297) = ( 0.5000000 0.3353659 0.6646342), wk = 0.0026178 k( 298) = ( 0.5000000 0.3414634 0.6585366), wk = 0.0026178 k( 299) = ( 0.5000000 0.3475610 0.6524390), wk = 0.0026178 k( 300) = ( 0.5000000 0.3536585 0.6463415), wk = 0.0026178 k( 301) = ( 0.5000000 0.3597561 0.6402439), wk = 0.0026178 k( 302) = ( 0.5000000 0.3658537 0.6341463), wk = 0.0026178 k( 303) = ( 0.5000000 0.3719512 0.6280488), wk = 0.0026178 k( 304) = ( 0.5000000 0.3780488 0.6219512), wk = 0.0026178 k( 305) = ( 0.5000000 0.3841463 0.6158537), wk = 0.0026178 k( 306) = ( 0.5000000 0.3902439 0.6097561), wk = 0.0026178 k( 307) = ( 0.5000000 0.3963415 0.6036585), wk = 0.0026178 k( 308) = ( 0.5000000 0.4024390 0.5975610), wk = 0.0026178 k( 309) = ( 0.5000000 0.4085366 0.5914634), wk = 0.0026178 k( 310) = ( 0.5000000 0.4146341 0.5853659), wk = 0.0026178 k( 311) = ( 0.5000000 0.4207317 0.5792683), wk = 0.0026178 k( 312) = ( 0.5000000 0.4268293 0.5731707), wk = 0.0026178 k( 313) = ( 0.5000000 0.4329268 0.5670732), wk = 0.0026178 k( 314) = ( 0.5000000 0.4390244 0.5609756), wk = 0.0026178 k( 315) = ( 0.5000000 0.4451220 0.5548781), wk = 0.0026178 k( 316) = ( 0.5000000 0.4512195 0.5487805), wk = 0.0026178 k( 317) = ( 0.5000000 0.4573171 0.5426829), wk = 0.0026178 k( 318) = ( 0.5000000 0.4634146 0.5365854), wk = 0.0026178 k( 319) = ( 0.5000000 0.4695122 0.5304878), wk = 0.0026178 k( 320) = ( 0.5000000 0.4756098 0.5243902), wk = 0.0026178 k( 321) = ( 0.5000000 0.4817073 0.5182927), wk = 0.0026178 k( 322) = ( 0.5000000 0.4878049 0.5121951), wk = 0.0026178 k( 323) = ( 0.5000000 0.4939024 0.5060976), wk = 0.0026178 k( 324) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026178 k( 325) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026178 k( 326) = ( 0.4964286 0.4964286 0.5071429), wk = 0.0026178 k( 327) = ( 0.4928571 0.4928571 0.5142857), wk = 0.0026178 k( 328) = ( 0.4892857 0.4892857 0.5214286), wk = 0.0026178 k( 329) = ( 0.4857143 0.4857143 0.5285714), wk = 0.0026178 k( 330) = ( 0.4821429 0.4821429 0.5357143), wk = 0.0026178 k( 331) = ( 0.4785714 0.4785714 0.5428571), wk = 0.0026178 k( 332) = ( 0.4750000 0.4750000 0.5500000), wk = 0.0026178 k( 333) = ( 0.4714286 0.4714286 0.5571429), wk = 0.0026178 k( 334) = ( 0.4678571 0.4678571 0.5642857), wk = 0.0026178 k( 335) = ( 0.4642857 0.4642857 0.5714286), wk = 0.0026178 k( 336) = ( 0.4607143 0.4607143 0.5785714), wk = 0.0026178 k( 337) = ( 0.4571429 0.4571429 0.5857143), wk = 0.0026178 k( 338) = ( 0.4535714 0.4535714 0.5928571), wk = 0.0026178 k( 339) = ( 0.4500000 0.4500000 0.6000000), wk = 0.0026178 k( 340) = ( 0.4464286 0.4464286 0.6071429), wk = 0.0026178 k( 341) = ( 0.4428571 0.4428571 0.6142857), wk = 0.0026178 k( 342) = ( 0.4392857 0.4392857 0.6214286), wk = 0.0026178 k( 343) = ( 0.4357143 0.4357143 0.6285714), wk = 0.0026178 k( 344) = ( 0.4321429 0.4321429 0.6357143), wk = 0.0026178 k( 345) = ( 0.4285714 0.4285714 0.6428571), wk = 0.0026178 k( 346) = ( 0.4250000 0.4250000 0.6500000), wk = 0.0026178 k( 347) = ( 0.4214286 0.4214286 0.6571429), wk = 0.0026178 k( 348) = ( 0.4178571 0.4178571 0.6642857), wk = 0.0026178 k( 349) = ( 0.4142857 0.4142857 0.6714286), wk = 0.0026178 k( 350) = ( 0.4107143 0.4107143 0.6785714), wk = 0.0026178 k( 351) = ( 0.4071429 0.4071429 0.6857143), wk = 0.0026178 k( 352) = ( 0.4035714 0.4035714 0.6928571), wk = 0.0026178 k( 353) = ( 0.4000000 0.4000000 0.7000000), wk = 0.0026178 k( 354) = ( 0.3964286 0.3964286 0.7071429), wk = 0.0026178 k( 355) = ( 0.3928571 0.3928571 0.7142857), wk = 0.0026178 k( 356) = ( 0.3892857 0.3892857 0.7214286), wk = 0.0026178 k( 357) = ( 0.3857143 0.3857143 0.7285714), wk = 0.0026178 k( 358) = ( 0.3821429 0.3821429 0.7357143), wk = 0.0026178 k( 359) = ( 0.3785714 0.3785714 0.7428571), wk = 0.0026178 k( 360) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0026178 k( 361) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0026178 k( 362) = ( 0.6190476 0.2380952 0.6190476), wk = 0.0026178 k( 363) = ( 0.6130952 0.2261905 0.6130952), wk = 0.0026178 k( 364) = ( 0.6071429 0.2142857 0.6071429), wk = 0.0026178 k( 365) = ( 0.6011905 0.2023810 0.6011905), wk = 0.0026178 k( 366) = ( 0.5952381 0.1904762 0.5952381), wk = 0.0026178 k( 367) = ( 0.5892857 0.1785714 0.5892857), wk = 0.0026178 k( 368) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0026178 k( 369) = ( 0.5773810 0.1547619 0.5773810), wk = 0.0026178 k( 370) = ( 0.5714286 0.1428571 0.5714286), wk = 0.0026178 k( 371) = ( 0.5654762 0.1309524 0.5654762), wk = 0.0026178 k( 372) = ( 0.5595238 0.1190476 0.5595238), wk = 0.0026178 k( 373) = ( 0.5535714 0.1071429 0.5535714), wk = 0.0026178 k( 374) = ( 0.5476190 0.0952381 0.5476190), wk = 0.0026178 k( 375) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0026178 k( 376) = ( 0.5357143 0.0714286 0.5357143), wk = 0.0026178 k( 377) = ( 0.5297619 0.0595238 0.5297619), wk = 0.0026178 k( 378) = ( 0.5238095 0.0476190 0.5238095), wk = 0.0026178 k( 379) = ( 0.5178571 0.0357143 0.5178571), wk = 0.0026178 k( 380) = ( 0.5119048 0.0238095 0.5119048), wk = 0.0026178 k( 381) = ( 0.5059524 0.0119048 0.5059524), wk = 0.0026178 k( 382) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0026178 Dense grid: 17261 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 11791 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 68, 26) NL pseudopotentials 0.04 Mb ( 34, 68) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 360) G-vector shells 0.00 Mb ( 148) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 68, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.05 Mb ( 68, 2, 26) Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : ./CuCl.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 41.3 secs Computing kpt #: 2 total cpu time spent up to now is 41.5 secs Computing kpt #: 3 total cpu time spent up to now is 41.7 secs Computing kpt #: 4 total cpu time spent up to now is 41.9 secs Computing kpt #: 5 total cpu time spent up to now is 42.2 secs Computing kpt #: 6 total cpu time spent up to now is 42.4 secs Computing kpt #: 7 total cpu time spent up to now is 42.6 secs Computing kpt #: 8 total cpu time spent up to now is 42.9 secs Computing kpt #: 9 total cpu time spent up to now is 43.1 secs Computing kpt #: 10 total cpu time spent up to now is 43.3 secs Computing kpt #: 11 total cpu time spent up to now is 43.5 secs Computing kpt #: 12 total cpu time spent up to now is 43.7 secs Computing kpt #: 13 total cpu time spent up to now is 43.9 secs Computing kpt #: 14 total cpu time spent up to now is 44.2 secs Computing kpt #: 15 total cpu time spent up to now is 44.4 secs Computing kpt #: 16 total cpu time spent up to now is 44.6 secs Computing kpt #: 17 total cpu time spent up to now is 44.8 secs Computing kpt #: 18 total cpu time spent up to now is 45.1 secs Computing kpt #: 19 total cpu time spent up to now is 45.3 secs Computing kpt #: 20 total cpu time spent up to now is 45.5 secs Computing kpt #: 21 total cpu time spent up to now is 45.8 secs Computing kpt #: 22 total cpu time spent up to now is 46.0 secs Computing kpt #: 23 total cpu time spent up to now is 46.2 secs Computing kpt #: 24 total cpu time spent up to now is 46.4 secs Computing kpt #: 25 total cpu time spent up to now is 46.7 secs Computing kpt #: 26 total cpu time spent up to now is 46.9 secs Computing kpt #: 27 total cpu time spent up to now is 47.1 secs Computing kpt #: 28 total cpu time spent up to now is 47.4 secs Computing kpt #: 29 total cpu time spent up to now is 47.6 secs Computing kpt #: 30 total cpu time spent up to now is 47.8 secs Computing kpt #: 31 total cpu time spent up to now is 48.1 secs Computing kpt #: 32 total cpu time spent up to now is 48.3 secs Computing kpt #: 33 total cpu time spent up to now is 48.6 secs Computing kpt #: 34 total cpu time spent up to now is 48.8 secs Computing kpt #: 35 total cpu time spent up to now is 49.1 secs Computing kpt #: 36 total cpu time spent up to now is 49.3 secs Computing kpt #: 37 total cpu time spent up to now is 49.6 secs Computing kpt #: 38 total cpu time spent up to now is 49.8 secs Computing kpt #: 39 total cpu time spent up to now is 50.0 secs Computing kpt #: 40 total cpu time spent up to now is 50.3 secs Computing kpt #: 41 total cpu time spent up to now is 50.5 secs Computing kpt #: 42 total cpu time spent up to now is 50.8 secs Computing kpt #: 43 total cpu time spent up to now is 51.0 secs Computing kpt #: 44 total cpu time spent up to now is 51.3 secs Computing kpt #: 45 total cpu time spent up to now is 51.6 secs Computing kpt #: 46 total cpu time spent up to now is 51.9 secs Computing kpt #: 47 total cpu time spent up to now is 52.2 secs Computing kpt #: 48 total cpu time spent up to now is 52.5 secs Computing kpt #: 49 total cpu time spent up to now is 52.9 secs Computing kpt #: 50 total cpu time spent up to now is 53.2 secs Computing kpt #: 51 total cpu time spent up to now is 53.6 secs Computing kpt #: 52 total cpu time spent up to now is 53.9 secs Computing kpt #: 53 total cpu time spent up to now is 54.6 secs Computing kpt #: 54 total cpu time spent up to now is 55.2 secs Computing kpt #: 55 total cpu time spent up to now is 55.6 secs Computing kpt #: 56 total cpu time spent up to now is 56.0 secs Computing kpt #: 57 total cpu time spent up to now is 56.8 secs Computing kpt #: 58 total cpu time spent up to now is 57.3 secs Computing kpt #: 59 total cpu time spent up to now is 57.7 secs Computing kpt #: 60 total cpu time spent up to now is 58.1 secs Computing kpt #: 61 total cpu time spent up to now is 58.7 secs Computing kpt #: 62 total cpu time spent up to now is 59.2 secs Computing kpt #: 63 total cpu time spent up to now is 59.6 secs Computing kpt #: 64 total cpu time spent up to now is 59.9 secs Computing kpt #: 65 total cpu time spent up to now is 60.2 secs Computing kpt #: 66 total cpu time spent up to now is 60.5 secs Computing kpt #: 67 total cpu time spent up to now is 61.0 secs Computing kpt #: 68 total cpu time spent up to now is 61.3 secs Computing kpt #: 69 total cpu time spent up to now is 61.7 secs Computing kpt #: 70 total cpu time spent up to now is 62.0 secs Computing kpt #: 71 total cpu time spent up to now is 62.2 secs Computing kpt #: 72 total cpu time spent up to now is 62.6 secs Computing kpt #: 73 total cpu time spent up to now is 62.8 secs Computing kpt #: 74 total cpu time spent up to now is 63.0 secs Computing kpt #: 75 total cpu time spent up to now is 63.3 secs Computing kpt #: 76 total cpu time spent up to now is 63.5 secs Computing kpt #: 77 total cpu time spent up to now is 63.7 secs Computing kpt #: 78 total cpu time spent up to now is 64.0 secs Computing kpt #: 79 total cpu time spent up to now is 64.2 secs Computing kpt #: 80 total cpu time spent up to now is 64.4 secs Computing kpt #: 81 total cpu time spent up to now is 64.7 secs Computing kpt #: 82 total cpu time spent up to now is 64.9 secs Computing kpt #: 83 total cpu time spent up to now is 65.1 secs Computing kpt #: 84 total cpu time spent up to now is 65.4 secs Computing kpt #: 85 total cpu time spent up to now is 65.6 secs Computing kpt #: 86 total cpu time spent up to now is 65.8 secs Computing kpt #: 87 total cpu time spent up to now is 66.1 secs Computing kpt #: 88 total cpu time spent up to now is 66.3 secs Computing kpt #: 89 total cpu time spent up to now is 66.5 secs Computing kpt #: 90 total cpu time spent up to now is 66.8 secs Computing kpt #: 91 total cpu time spent up to now is 67.0 secs Computing kpt #: 92 total cpu time spent up to now is 67.3 secs Computing kpt #: 93 total cpu time spent up to now is 67.6 secs Computing kpt #: 94 total cpu time spent up to now is 68.0 secs Computing kpt #: 95 total cpu time spent up to now is 68.4 secs Computing kpt #: 96 total cpu time spent up to now is 68.7 secs Computing kpt #: 97 total cpu time spent up to now is 69.2 secs Computing kpt #: 98 total cpu time spent up to now is 69.4 secs Computing kpt #: 99 total cpu time spent up to now is 69.7 secs Computing kpt #: 100 total cpu time spent up to now is 70.1 secs Computing kpt #: 101 total cpu time spent up to now is 70.5 secs Computing kpt #: 102 total cpu time spent up to now is 70.9 secs Computing kpt #: 103 total cpu time spent up to now is 71.1 secs Computing kpt #: 104 total cpu time spent up to now is 71.4 secs Computing kpt #: 105 total cpu time spent up to now is 71.7 secs Computing kpt #: 106 total cpu time spent up to now is 72.0 secs Computing kpt #: 107 total cpu time spent up to now is 72.3 secs Computing kpt #: 108 total cpu time spent up to now is 72.7 secs Computing kpt #: 109 total cpu time spent up to now is 72.9 secs Computing kpt #: 110 total cpu time spent up to now is 73.2 secs Computing kpt #: 111 total cpu time spent up to now is 73.4 secs Computing kpt #: 112 total cpu time spent up to now is 73.6 secs Computing kpt #: 113 total cpu time spent up to now is 73.9 secs Computing kpt #: 114 total cpu time spent up to now is 74.1 secs Computing kpt #: 115 total cpu time spent up to now is 74.4 secs Computing kpt #: 116 total cpu time spent up to now is 74.6 secs Computing kpt #: 117 total cpu time spent up to now is 74.8 secs Computing kpt #: 118 total cpu time spent up to now is 75.0 secs Computing kpt #: 119 total cpu time spent up to now is 75.3 secs Computing kpt #: 120 total cpu time spent up to now is 75.5 secs Computing kpt #: 121 total cpu time spent up to now is 75.8 secs Computing kpt #: 122 total cpu time spent up to now is 76.0 secs Computing kpt #: 123 total cpu time spent up to now is 76.2 secs Computing kpt #: 124 total cpu time spent up to now is 76.5 secs Computing kpt #: 125 total cpu time spent up to now is 76.9 secs Computing kpt #: 126 total cpu time spent up to now is 77.3 secs Computing kpt #: 127 total cpu time spent up to now is 77.6 secs Computing kpt #: 128 total cpu time spent up to now is 77.9 secs Computing kpt #: 129 total cpu time spent up to now is 78.2 secs Computing kpt #: 130 total cpu time spent up to now is 78.6 secs Computing kpt #: 131 total cpu time spent up to now is 78.9 secs Computing kpt #: 132 total cpu time spent up to now is 79.2 secs Computing kpt #: 133 total cpu time spent up to now is 79.9 secs Computing kpt #: 134 total cpu time spent up to now is 80.3 secs Computing kpt #: 135 total cpu time spent up to now is 80.6 secs Computing kpt #: 136 total cpu time spent up to now is 81.0 secs Computing kpt #: 137 total cpu time spent up to now is 81.7 secs Computing kpt #: 138 total cpu time spent up to now is 82.0 secs Computing kpt #: 139 total cpu time spent up to now is 82.2 secs Computing kpt #: 140 total cpu time spent up to now is 82.4 secs Computing kpt #: 141 total cpu time spent up to now is 82.8 secs Computing kpt #: 142 total cpu time spent up to now is 83.0 secs Computing kpt #: 143 total cpu time spent up to now is 83.3 secs Computing kpt #: 144 total cpu time spent up to now is 83.5 secs Computing kpt #: 145 total cpu time spent up to now is 83.9 secs Computing kpt #: 146 total cpu time spent up to now is 84.2 secs Computing kpt #: 147 total cpu time spent up to now is 84.4 secs Computing kpt #: 148 total cpu time spent up to now is 84.6 secs Computing kpt #: 149 total cpu time spent up to now is 85.4 secs Computing kpt #: 150 total cpu time spent up to now is 86.0 secs Computing kpt #: 151 total cpu time spent up to now is 86.3 secs Computing kpt #: 152 total cpu time spent up to now is 86.7 secs Computing kpt #: 153 total cpu time spent up to now is 87.2 secs Computing kpt #: 154 total cpu time spent up to now is 87.8 secs Computing kpt #: 155 total cpu time spent up to now is 88.2 secs Computing kpt #: 156 total cpu time spent up to now is 88.5 secs Computing kpt #: 157 total cpu time spent up to now is 88.9 secs Computing kpt #: 158 total cpu time spent up to now is 89.6 secs Computing kpt #: 159 total cpu time spent up to now is 90.0 secs Computing kpt #: 160 total cpu time spent up to now is 90.4 secs Computing kpt #: 161 total cpu time spent up to now is 90.7 secs Computing kpt #: 162 total cpu time spent up to now is 91.1 secs Computing kpt #: 163 total cpu time spent up to now is 91.8 secs Computing kpt #: 164 total cpu time spent up to now is 92.5 secs Computing kpt #: 165 total cpu time spent up to now is 93.1 secs Computing kpt #: 166 total cpu time spent up to now is 93.5 secs Computing kpt #: 167 total cpu time spent up to now is 93.8 secs Computing kpt #: 168 total cpu time spent up to now is 94.1 secs Computing kpt #: 169 total cpu time spent up to now is 94.5 secs Computing kpt #: 170 total cpu time spent up to now is 94.9 secs Computing kpt #: 171 total cpu time spent up to now is 95.1 secs Computing kpt #: 172 total cpu time spent up to now is 95.3 secs Computing kpt #: 173 total cpu time spent up to now is 95.5 secs Computing kpt #: 174 total cpu time spent up to now is 96.0 secs Computing kpt #: 175 total cpu time spent up to now is 96.2 secs Computing kpt #: 176 total cpu time spent up to now is 96.4 secs Computing kpt #: 177 total cpu time spent up to now is 96.7 secs Computing kpt #: 178 total cpu time spent up to now is 96.9 secs Computing kpt #: 179 total cpu time spent up to now is 97.1 secs Computing kpt #: 180 total cpu time spent up to now is 97.3 secs Computing kpt #: 181 total cpu time spent up to now is 98.0 secs Computing kpt #: 182 total cpu time spent up to now is 98.2 secs Computing kpt #: 183 total cpu time spent up to now is 98.5 secs Computing kpt #: 184 total cpu time spent up to now is 98.8 secs Computing kpt #: 185 total cpu time spent up to now is 99.2 secs Computing kpt #: 186 total cpu time spent up to now is 99.4 secs Computing kpt #: 187 total cpu time spent up to now is 99.6 secs Computing kpt #: 188 total cpu time spent up to now is 100.0 secs Computing kpt #: 189 total cpu time spent up to now is 100.3 secs Computing kpt #: 190 total cpu time spent up to now is 100.5 secs Computing kpt #: 191 total cpu time spent up to now is 100.7 secs Computing kpt #: 192 total cpu time spent up to now is 101.1 secs Computing kpt #: 193 total cpu time spent up to now is 101.4 secs Computing kpt #: 194 total cpu time spent up to now is 101.7 secs Computing kpt #: 195 total cpu time spent up to now is 102.0 secs Computing kpt #: 196 total cpu time spent up to now is 102.3 secs Computing kpt #: 197 total cpu time spent up to now is 102.5 secs Computing kpt #: 198 total cpu time spent up to now is 102.7 secs Computing kpt #: 199 total cpu time spent up to now is 103.3 secs Computing kpt #: 200 total cpu time spent up to now is 103.5 secs Computing kpt #: 201 total cpu time spent up to now is 103.8 secs Computing kpt #: 202 total cpu time spent up to now is 104.1 secs Computing kpt #: 203 total cpu time spent up to now is 104.3 secs Computing kpt #: 204 total cpu time spent up to now is 104.6 secs Computing kpt #: 205 total cpu time spent up to now is 105.0 secs Computing kpt #: 206 total cpu time spent up to now is 105.3 secs Computing kpt #: 207 total cpu time spent up to now is 105.6 secs Computing kpt #: 208 total cpu time spent up to now is 105.9 secs Computing kpt #: 209 total cpu time spent up to now is 106.1 secs Computing kpt #: 210 total cpu time spent up to now is 106.4 secs Computing kpt #: 211 total cpu time spent up to now is 106.6 secs Computing kpt #: 212 total cpu time spent up to now is 106.8 secs Computing kpt #: 213 total cpu time spent up to now is 107.0 secs Computing kpt #: 214 total cpu time spent up to now is 107.3 secs Computing kpt #: 215 total cpu time spent up to now is 107.5 secs Computing kpt #: 216 total cpu time spent up to now is 107.7 secs Computing kpt #: 217 total cpu time spent up to now is 107.9 secs Computing kpt #: 218 total cpu time spent up to now is 108.2 secs Computing kpt #: 219 total cpu time spent up to now is 108.4 secs Computing kpt #: 220 total cpu time spent up to now is 108.6 secs Computing kpt #: 221 total cpu time spent up to now is 109.2 secs Computing kpt #: 222 total cpu time spent up to now is 109.4 secs Computing kpt #: 223 total cpu time spent up to now is 109.7 secs Computing kpt #: 224 total cpu time spent up to now is 110.1 secs Computing kpt #: 225 total cpu time spent up to now is 110.3 secs Computing kpt #: 226 total cpu time spent up to now is 110.6 secs Computing kpt #: 227 total cpu time spent up to now is 110.9 secs Computing kpt #: 228 total cpu time spent up to now is 111.2 secs Computing kpt #: 229 total cpu time spent up to now is 111.7 secs Computing kpt #: 230 total cpu time spent up to now is 112.2 secs Computing kpt #: 231 total cpu time spent up to now is 112.5 secs Computing kpt #: 232 total cpu time spent up to now is 112.8 secs Computing kpt #: 233 total cpu time spent up to now is 113.1 secs Computing kpt #: 234 total cpu time spent up to now is 113.5 secs Computing kpt #: 235 total cpu time spent up to now is 113.8 secs Computing kpt #: 236 total cpu time spent up to now is 114.1 secs Computing kpt #: 237 total cpu time spent up to now is 114.6 secs Computing kpt #: 238 total cpu time spent up to now is 114.9 secs Computing kpt #: 239 total cpu time spent up to now is 115.1 secs Computing kpt #: 240 total cpu time spent up to now is 115.4 secs Computing kpt #: 241 total cpu time spent up to now is 115.6 secs Computing kpt #: 242 total cpu time spent up to now is 115.9 secs Computing kpt #: 243 total cpu time spent up to now is 116.1 secs Computing kpt #: 244 total cpu time spent up to now is 116.4 secs Computing kpt #: 245 total cpu time spent up to now is 116.6 secs Computing kpt #: 246 total cpu time spent up to now is 116.8 secs Computing kpt #: 247 total cpu time spent up to now is 117.1 secs Computing kpt #: 248 total cpu time spent up to now is 117.3 secs Computing kpt #: 249 total cpu time spent up to now is 117.5 secs Computing kpt #: 250 total cpu time spent up to now is 117.8 secs Computing kpt #: 251 total cpu time spent up to now is 118.0 secs Computing kpt #: 252 total cpu time spent up to now is 118.3 secs Computing kpt #: 253 total cpu time spent up to now is 118.5 secs Computing kpt #: 254 total cpu time spent up to now is 118.8 secs Computing kpt #: 255 total cpu time spent up to now is 119.1 secs Computing kpt #: 256 total cpu time spent up to now is 119.4 secs Computing kpt #: 257 total cpu time spent up to now is 119.8 secs Computing kpt #: 258 total cpu time spent up to now is 120.1 secs Computing kpt #: 259 total cpu time spent up to now is 120.4 secs Computing kpt #: 260 total cpu time spent up to now is 120.7 secs Computing kpt #: 261 total cpu time spent up to now is 121.1 secs Computing kpt #: 262 total cpu time spent up to now is 121.4 secs Computing kpt #: 263 total cpu time spent up to now is 121.8 secs Computing kpt #: 264 total cpu time spent up to now is 122.1 secs Computing kpt #: 265 total cpu time spent up to now is 122.5 secs Computing kpt #: 266 total cpu time spent up to now is 122.9 secs Computing kpt #: 267 total cpu time spent up to now is 123.6 secs Computing kpt #: 268 total cpu time spent up to now is 123.8 secs Computing kpt #: 269 total cpu time spent up to now is 124.1 secs Computing kpt #: 270 total cpu time spent up to now is 124.3 secs Computing kpt #: 271 total cpu time spent up to now is 124.5 secs Computing kpt #: 272 total cpu time spent up to now is 124.8 secs Computing kpt #: 273 total cpu time spent up to now is 125.0 secs Computing kpt #: 274 total cpu time spent up to now is 125.3 secs Computing kpt #: 275 total cpu time spent up to now is 125.5 secs Computing kpt #: 276 total cpu time spent up to now is 126.4 secs Computing kpt #: 277 total cpu time spent up to now is 126.7 secs Computing kpt #: 278 total cpu time spent up to now is 127.0 secs Computing kpt #: 279 total cpu time spent up to now is 127.5 secs Computing kpt #: 280 total cpu time spent up to now is 127.8 secs Computing kpt #: 281 total cpu time spent up to now is 128.1 secs Computing kpt #: 282 total cpu time spent up to now is 128.4 secs Computing kpt #: 283 total cpu time spent up to now is 128.8 secs Computing kpt #: 284 total cpu time spent up to now is 129.1 secs Computing kpt #: 285 total cpu time spent up to now is 129.4 secs Computing kpt #: 286 total cpu time spent up to now is 129.7 secs Computing kpt #: 287 total cpu time spent up to now is 130.0 secs Computing kpt #: 288 total cpu time spent up to now is 130.3 secs Computing kpt #: 289 total cpu time spent up to now is 130.7 secs Computing kpt #: 290 total cpu time spent up to now is 131.0 secs Computing kpt #: 291 total cpu time spent up to now is 131.3 secs Computing kpt #: 292 total cpu time spent up to now is 131.6 secs Computing kpt #: 293 total cpu time spent up to now is 131.8 secs Computing kpt #: 294 total cpu time spent up to now is 132.0 secs Computing kpt #: 295 total cpu time spent up to now is 132.3 secs Computing kpt #: 296 total cpu time spent up to now is 132.5 secs Computing kpt #: 297 total cpu time spent up to now is 132.8 secs Computing kpt #: 298 total cpu time spent up to now is 133.1 secs Computing kpt #: 299 total cpu time spent up to now is 133.3 secs Computing kpt #: 300 total cpu time spent up to now is 133.5 secs Computing kpt #: 301 total cpu time spent up to now is 133.8 secs Computing kpt #: 302 total cpu time spent up to now is 134.1 secs Computing kpt #: 303 total cpu time spent up to now is 134.4 secs Computing kpt #: 304 total cpu time spent up to now is 134.6 secs Computing kpt #: 305 total cpu time spent up to now is 135.0 secs Computing kpt #: 306 total cpu time spent up to now is 135.7 secs Computing kpt #: 307 total cpu time spent up to now is 136.1 secs Computing kpt #: 308 total cpu time spent up to now is 136.5 secs Computing kpt #: 309 total cpu time spent up to now is 136.8 secs Computing kpt #: 310 total cpu time spent up to now is 137.1 secs Computing kpt #: 311 total cpu time spent up to now is 137.3 secs Computing kpt #: 312 total cpu time spent up to now is 137.5 secs Computing kpt #: 313 total cpu time spent up to now is 137.7 secs Computing kpt #: 314 total cpu time spent up to now is 138.0 secs Computing kpt #: 315 total cpu time spent up to now is 138.2 secs Computing kpt #: 316 total cpu time spent up to now is 138.4 secs Computing kpt #: 317 total cpu time spent up to now is 138.6 secs Computing kpt #: 318 total cpu time spent up to now is 138.9 secs Computing kpt #: 319 total cpu time spent up to now is 139.1 secs Computing kpt #: 320 total cpu time spent up to now is 139.4 secs Computing kpt #: 321 total cpu time spent up to now is 139.8 secs Computing kpt #: 322 total cpu time spent up to now is 140.0 secs Computing kpt #: 323 total cpu time spent up to now is 140.3 secs Computing kpt #: 324 total cpu time spent up to now is 140.5 secs Computing kpt #: 325 total cpu time spent up to now is 140.7 secs Computing kpt #: 326 total cpu time spent up to now is 141.3 secs Computing kpt #: 327 total cpu time spent up to now is 141.6 secs Computing kpt #: 328 total cpu time spent up to now is 141.9 secs Computing kpt #: 329 total cpu time spent up to now is 142.4 secs Computing kpt #: 330 total cpu time spent up to now is 142.7 secs Computing kpt #: 331 total cpu time spent up to now is 143.3 secs Computing kpt #: 332 total cpu time spent up to now is 143.6 secs Computing kpt #: 333 total cpu time spent up to now is 143.8 secs Computing kpt #: 334 total cpu time spent up to now is 144.1 secs Computing kpt #: 335 total cpu time spent up to now is 144.3 secs Computing kpt #: 336 total cpu time spent up to now is 144.5 secs Computing kpt #: 337 total cpu time spent up to now is 144.8 secs Computing kpt #: 338 total cpu time spent up to now is 145.0 secs Computing kpt #: 339 total cpu time spent up to now is 145.2 secs Computing kpt #: 340 total cpu time spent up to now is 145.4 secs Computing kpt #: 341 total cpu time spent up to now is 145.6 secs Computing kpt #: 342 total cpu time spent up to now is 145.9 secs Computing kpt #: 343 total cpu time spent up to now is 146.1 secs Computing kpt #: 344 total cpu time spent up to now is 146.4 secs Computing kpt #: 345 total cpu time spent up to now is 146.7 secs Computing kpt #: 346 total cpu time spent up to now is 147.4 secs Computing kpt #: 347 total cpu time spent up to now is 147.7 secs Computing kpt #: 348 total cpu time spent up to now is 148.0 secs Computing kpt #: 349 total cpu time spent up to now is 148.5 secs Computing kpt #: 350 total cpu time spent up to now is 148.9 secs Computing kpt #: 351 total cpu time spent up to now is 149.5 secs Computing kpt #: 352 total cpu time spent up to now is 150.1 secs Computing kpt #: 353 total cpu time spent up to now is 150.3 secs Computing kpt #: 354 total cpu time spent up to now is 150.7 secs Computing kpt #: 355 total cpu time spent up to now is 151.1 secs Computing kpt #: 356 total cpu time spent up to now is 151.4 secs Computing kpt #: 357 total cpu time spent up to now is 151.6 secs Computing kpt #: 358 total cpu time spent up to now is 152.0 secs Computing kpt #: 359 total cpu time spent up to now is 152.2 secs Computing kpt #: 360 total cpu time spent up to now is 152.4 secs Computing kpt #: 361 total cpu time spent up to now is 152.7 secs Computing kpt #: 362 total cpu time spent up to now is 152.9 secs Computing kpt #: 363 total cpu time spent up to now is 153.2 secs Computing kpt #: 364 total cpu time spent up to now is 153.4 secs Computing kpt #: 365 total cpu time spent up to now is 153.7 secs Computing kpt #: 366 total cpu time spent up to now is 153.9 secs Computing kpt #: 367 total cpu time spent up to now is 154.2 secs Computing kpt #: 368 total cpu time spent up to now is 154.5 secs Computing kpt #: 369 total cpu time spent up to now is 154.7 secs Computing kpt #: 370 total cpu time spent up to now is 155.0 secs Computing kpt #: 371 total cpu time spent up to now is 155.2 secs Computing kpt #: 372 total cpu time spent up to now is 155.5 secs Computing kpt #: 373 total cpu time spent up to now is 155.8 secs Computing kpt #: 374 total cpu time spent up to now is 156.1 secs Computing kpt #: 375 total cpu time spent up to now is 156.5 secs Computing kpt #: 376 total cpu time spent up to now is 157.1 secs Computing kpt #: 377 total cpu time spent up to now is 157.5 secs Computing kpt #: 378 total cpu time spent up to now is 158.0 secs Computing kpt #: 379 total cpu time spent up to now is 158.6 secs Computing kpt #: 380 total cpu time spent up to now is 158.9 secs Computing kpt #: 381 total cpu time spent up to now is 159.4 secs Computing kpt #: 382 total cpu time spent up to now is 159.7 secs ethr = 5.56E-11, avg # of iterations = 14.7 total cpu time spent up to now is 159.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1459 PWs) bands (ev): -11.1973 -11.1973 0.8163 0.8163 0.8887 0.8887 0.8887 0.8887 4.2646 4.2646 4.2646 4.2646 5.5840 5.5840 5.5840 5.5840 5.6775 5.6775 6.0382 6.0382 12.1662 12.1662 12.2889 12.2889 12.2889 12.2889 k = 0.0086-0.0050 0.0070 ( 1459 PWs) bands (ev): -11.1970 -11.1970 0.8156 0.8156 0.8874 0.8874 0.8886 0.8886 4.2627 4.2627 4.2664 4.2664 5.5799 5.5799 5.5842 5.5842 5.6756 5.6756 6.0454 6.0454 12.1661 12.1661 12.2870 12.2870 12.2907 12.2907 k = 0.0172-0.0100 0.0141 ( 1459 PWs) bands (ev): -11.1959 -11.1959 0.8134 0.8134 0.8838 0.8838 0.8883 0.8883 4.2605 4.2605 4.2681 4.2681 5.5708 5.5708 5.5819 5.5819 5.6703 5.6703 6.0660 6.0660 12.1652 12.1652 12.2819 12.2819 12.2962 12.2962 k = 0.0259-0.0149 0.0211 ( 1459 PWs) bands (ev): -11.1941 -11.1941 0.8094 0.8094 0.8783 0.8783 0.8877 0.8877 4.2581 4.2581 4.2698 4.2698 5.5568 5.5568 5.5777 5.5777 5.6628 5.6628 6.0982 6.0982 12.1611 12.1611 12.2764 12.2764 12.3052 12.3052 k = 0.0345-0.0199 0.0282 ( 1459 PWs) bands (ev): -11.1916 -11.1916 0.8031 0.8031 0.8714 0.8714 0.8870 0.8870 4.2554 4.2554 4.2714 4.2714 5.5389 5.5389 5.5718 5.5718 5.6539 5.6539 6.1400 6.1400 12.1499 12.1499 12.2743 12.2743 12.3179 12.3179 k = 0.0431-0.0249 0.0352 ( 1459 PWs) bands (ev): -11.1884 -11.1884 0.7937 0.7937 0.8641 0.8641 0.8860 0.8860 4.2523 4.2523 4.2731 4.2731 5.5183 5.5183 5.5642 5.5642 5.6441 5.6441 6.1895 6.1895 12.1286 12.1286 12.2791 12.2791 12.3342 12.3342 k = 0.0517-0.0299 0.0422 ( 1459 PWs) bands (ev): -11.1845 -11.1845 0.7804 0.7804 0.8571 0.8571 0.8848 0.8848 4.2490 4.2490 4.2749 4.2749 5.4963 5.4963 5.5549 5.5549 5.6332 5.6332 6.2455 6.2455 12.0970 12.0970 12.2915 12.2915 12.3540 12.3540 k = 0.0603-0.0348 0.0493 ( 1459 PWs) bands (ev): -11.1799 -11.1799 0.7630 0.7630 0.8509 0.8509 0.8834 0.8834 4.2452 4.2452 4.2767 4.2767 5.4735 5.4735 5.5441 5.5441 5.6214 5.6214 6.3069 6.3069 12.0567 12.0567 12.3104 12.3104 12.3774 12.3774 k = 0.0690-0.0398 0.0563 ( 1459 PWs) bands (ev): -11.1747 -11.1747 0.7416 0.7416 0.8456 0.8456 0.8818 0.8818 4.2412 4.2412 4.2787 4.2787 5.4505 5.4505 5.5318 5.5318 5.6084 5.6084 6.3732 6.3732 12.0092 12.0092 12.3345 12.3345 12.4042 12.4042 k = 0.0776-0.0448 0.0633 ( 1459 PWs) bands (ev): -11.1688 -11.1688 0.7167 0.7167 0.8411 0.8411 0.8800 0.8800 4.2367 4.2367 4.2808 4.2808 5.4277 5.4277 5.5180 5.5180 5.5944 5.5944 6.4438 6.4438 11.9559 11.9559 12.3633 12.3633 12.4345 12.4345 k = 0.0862-0.0498 0.0704 ( 1459 PWs) bands (ev): -11.1622 -11.1622 0.6885 0.6885 0.8370 0.8370 0.8780 0.8780 4.2318 4.2318 4.2831 4.2831 5.4053 5.4053 5.5029 5.5029 5.5792 5.5792 6.5183 6.5183 11.8976 11.8976 12.3961 12.3961 12.4683 12.4683 k = 0.0948-0.0547 0.0774 ( 1459 PWs) bands (ev): -11.1551 -11.1551 0.6576 0.6576 0.8333 0.8333 0.8759 0.8759 4.2265 4.2265 4.2855 4.2855 5.3832 5.3832 5.4866 5.4866 5.5628 5.5628 6.5964 6.5964 11.8352 11.8352 12.4328 12.4328 12.5053 12.5053 k = 0.1034-0.0597 0.0845 ( 1451 PWs) bands (ev): -11.1473 -11.1473 0.6243 0.6243 0.8297 0.8297 0.8736 0.8736 4.2209 4.2209 4.2881 4.2881 5.3617 5.3617 5.4691 5.4691 5.5455 5.5455 6.6776 6.6776 11.7693 11.7693 12.4732 12.4732 12.5457 12.5457 k = 0.1121-0.0647 0.0915 ( 1451 PWs) bands (ev): -11.1389 -11.1389 0.5890 0.5890 0.8262 0.8262 0.8711 0.8711 4.2150 4.2150 4.2908 4.2908 5.3404 5.3404 5.4505 5.4505 5.5271 5.5271 6.7618 6.7618 11.7006 11.7006 12.5170 12.5170 12.5894 12.5894 k = 0.1207-0.0697 0.0985 ( 1459 PWs) bands (ev): -11.1299 -11.1299 0.5518 0.5518 0.8226 0.8226 0.8685 0.8685 4.2084 4.2084 4.2937 4.2937 5.3194 5.3194 5.4308 5.4308 5.5076 5.5076 6.8487 6.8487 11.6296 11.6296 12.5642 12.5642 12.6362 12.6362 k = 0.1293-0.0747 0.1056 ( 1459 PWs) bands (ev): -11.1205 -11.1205 0.5130 0.5130 0.8190 0.8190 0.8657 0.8657 4.2019 4.2019 4.2967 4.2967 5.2987 5.2987 5.4103 5.4103 5.4873 5.4873 6.9380 6.9380 11.5567 11.5567 12.6147 12.6147 12.6862 12.6862 k = 0.1379-0.0796 0.1126 ( 1459 PWs) bands (ev): -11.1104 -11.1104 0.4730 0.4730 0.8153 0.8153 0.8627 0.8627 4.1951 4.1951 4.2999 4.2999 5.2780 5.2780 5.3890 5.3890 5.4662 5.4662 7.0293 7.0293 11.4825 11.4825 12.6684 12.6684 12.7393 12.7393 k = 0.1466-0.0846 0.1197 ( 1459 PWs) bands (ev): -11.0999 -11.0999 0.4320 0.4320 0.8116 0.8116 0.8596 0.8596 4.1882 4.1882 4.3032 4.3032 5.2573 5.2573 5.3670 5.3670 5.4443 5.4443 7.1225 7.1225 11.4073 11.4073 12.7252 12.7252 12.7954 12.7954 k = 0.1552-0.0896 0.1267 ( 1463 PWs) bands (ev): -11.0889 -11.0889 0.3900 0.3900 0.8078 0.8078 0.8564 0.8564 4.1809 4.1809 4.3066 4.3066 5.2364 5.2364 5.3445 5.3445 5.4218 5.4218 7.2172 7.2172 11.3315 11.3315 12.7850 12.7850 12.8545 12.8545 k = 0.1638-0.0946 0.1337 ( 1463 PWs) bands (ev): -11.0775 -11.0775 0.3474 0.3474 0.8039 0.8039 0.8531 0.8531 4.1735 4.1735 4.3102 4.3102 5.2153 5.2153 5.3215 5.3215 5.3987 5.3987 7.3131 7.3131 11.2555 11.2555 12.8477 12.8477 12.9164 12.9164 k = 0.1724-0.0995 0.1408 ( 1463 PWs) bands (ev): -11.0657 -11.0657 0.3044 0.3044 0.7999 0.7999 0.8497 0.8497 4.1660 4.1660 4.3139 4.3139 5.1938 5.1938 5.2982 5.2982 5.3752 5.3752 7.4099 7.4099 11.1797 11.1797 12.9133 12.9133 12.9812 12.9812 k = 0.1810-0.1045 0.1478 ( 1463 PWs) bands (ev): -11.0534 -11.0534 0.2610 0.2610 0.7959 0.7959 0.8462 0.8462 4.1584 4.1584 4.3177 4.3177 5.1719 5.1719 5.2747 5.2747 5.3512 5.3512 7.5073 7.5073 11.1042 11.1042 12.9818 12.9818 13.0488 13.0488 k = 0.1897-0.1095 0.1549 ( 1471 PWs) bands (ev): -11.0409 -11.0409 0.2175 0.2175 0.7918 0.7918 0.8426 0.8426 4.1508 4.1508 4.3214 4.3214 5.1495 5.1495 5.2508 5.2508 5.3269 5.3269 7.6050 7.6050 11.0294 11.0294 13.0529 13.0529 13.1191 13.1191 k = 0.1983-0.1145 0.1619 ( 1479 PWs) bands (ev): -11.0280 -11.0280 0.1740 0.1740 0.7877 0.7877 0.8389 0.8389 4.1431 4.1431 4.3253 4.3253 5.1265 5.1265 5.2269 5.2269 5.3022 5.3022 7.7026 7.7026 10.9556 10.9556 13.1267 13.1267 13.1920 13.1920 k = 0.2069-0.1195 0.1689 ( 1479 PWs) bands (ev): -11.0149 -11.0149 0.1307 0.1307 0.7835 0.7835 0.8353 0.8353 4.1354 4.1354 4.3293 4.3293 5.1030 5.1030 5.2030 5.2030 5.2775 5.2775 7.7997 7.7997 10.8830 10.8830 13.2031 13.2031 13.2676 13.2676 k = 0.2155-0.1244 0.1760 ( 1479 PWs) bands (ev): -11.0015 -11.0015 0.0876 0.0876 0.7793 0.7793 0.8315 0.8315 4.1278 4.1278 4.3333 4.3333 5.0789 5.0789 5.1792 5.1792 5.2527 5.2527 7.8959 7.8959 10.8119 10.8119 13.2819 13.2819 13.3456 13.3456 k = 0.2241-0.1294 0.1830 ( 1479 PWs) bands (ev): -10.9879 -10.9879 0.0450 0.0450 0.7751 0.7751 0.8278 0.8278 4.1204 4.1204 4.3374 4.3374 5.0544 5.0544 5.1553 5.1553 5.2278 5.2278 7.9909 7.9909 10.7424 10.7424 13.3633 13.3633 13.4261 13.4261 k = 0.2328-0.1344 0.1900 ( 1479 PWs) bands (ev): -10.9741 -10.9741 0.0029 0.0029 0.7709 0.7709 0.8240 0.8240 4.1131 4.1131 4.3415 4.3415 5.0294 5.0294 5.1315 5.1315 5.2029 5.2029 8.0843 8.0843 10.6749 10.6749 13.4470 13.4470 13.5090 13.5090 k = 0.2414-0.1394 0.1971 ( 1479 PWs) bands (ev): -10.9602 -10.9602 -0.0386 -0.0386 0.7667 0.7667 0.8202 0.8202 4.1060 4.1060 4.3455 4.3455 5.0041 5.0041 5.1077 5.1077 5.1780 5.1780 8.1756 8.1756 10.6094 10.6094 13.5329 13.5329 13.5942 13.5942 k = 0.2500-0.1443 0.2041 ( 1475 PWs) bands (ev): -10.9462 -10.9462 -0.0793 -0.0793 0.7625 0.7625 0.8165 0.8165 4.0992 4.0992 4.3496 4.3496 4.9785 4.9785 5.0840 5.0840 5.1532 5.1532 8.2644 8.2644 10.5463 10.5463 13.6211 13.6211 13.6816 13.6816 k = 0.2586-0.1493 0.2112 ( 1475 PWs) bands (ev): -10.9322 -10.9322 -0.1192 -0.1192 0.7583 0.7583 0.8127 0.8127 4.0926 4.0926 4.3536 4.3536 4.9526 4.9526 5.0604 5.0604 5.1285 5.1285 8.3502 8.3502 10.4858 10.4858 13.7115 13.7115 13.7710 13.7710 k = 0.2672-0.1543 0.2182 ( 1479 PWs) bands (ev): -10.9182 -10.9182 -0.1583 -0.1583 0.7542 0.7542 0.8090 0.8090 4.0863 4.0863 4.3576 4.3576 4.9266 4.9266 5.0369 5.0369 5.1037 5.1037 8.4326 8.4326 10.4279 10.4279 13.8039 13.8039 13.8192 13.8192 k = 0.2759-0.1593 0.2252 ( 1487 PWs) bands (ev): -10.9042 -10.9042 -0.1963 -0.1963 0.7500 0.7500 0.8052 0.8052 4.0804 4.0804 4.3614 4.3614 4.9005 4.9005 5.0136 5.0136 5.0791 5.0791 8.5112 8.5112 10.3730 10.3730 13.7682 13.7682 13.8982 13.8982 k = 0.2845-0.1642 0.2323 ( 1487 PWs) bands (ev): -10.8903 -10.8903 -0.2334 -0.2334 0.7460 0.7460 0.8016 0.8016 4.0749 4.0749 4.3652 4.3652 4.8745 4.8745 4.9905 4.9905 5.0547 5.0547 8.5855 8.5855 10.3213 10.3213 13.7241 13.7241 13.9945 13.9945 k = 0.2931-0.1692 0.2393 ( 1487 PWs) bands (ev): -10.8765 -10.8765 -0.2693 -0.2693 0.7420 0.7420 0.7980 0.7980 4.0699 4.0699 4.3688 4.3688 4.8486 4.8486 4.9676 4.9676 5.0306 5.0306 8.6550 8.6550 10.2728 10.2728 13.6876 13.6876 14.0925 14.0925 k = 0.3017-0.1742 0.2464 ( 1471 PWs) bands (ev): -10.8629 -10.8629 -0.3040 -0.3040 0.7382 0.7382 0.7945 0.7945 4.0656 4.0656 4.3724 4.3724 4.8229 4.8229 4.9453 4.9453 5.0069 5.0069 8.7196 8.7196 10.2277 10.2277 13.6588 13.6588 14.1923 14.1923 k = 0.3103-0.1792 0.2534 ( 1475 PWs) bands (ev): -10.8494 -10.8494 -0.3375 -0.3375 0.7343 0.7343 0.7911 0.7911 4.0616 4.0616 4.3757 4.3757 4.7973 4.7973 4.9231 4.9231 4.9834 4.9834 8.7787 8.7787 10.1863 10.1863 13.6375 13.6375 14.2936 14.2936 k = 0.3190-0.1842 0.2604 ( 1475 PWs) bands (ev): -10.8363 -10.8363 -0.3698 -0.3698 0.7306 0.7306 0.7877 0.7877 4.0582 4.0582 4.3788 4.3788 4.7719 4.7719 4.9012 4.9012 4.9603 4.9603 8.8321 8.8321 10.1486 10.1486 13.6238 13.6238 14.3963 14.3963 k = 0.3276-0.1891 0.2675 ( 1475 PWs) bands (ev): -10.8234 -10.8234 -0.4008 -0.4008 0.7270 0.7270 0.7844 0.7844 4.0555 4.0555 4.3817 4.3817 4.7468 4.7468 4.8798 4.8798 4.9378 4.9378 8.8797 8.8797 10.1146 10.1146 13.6174 13.6174 14.5003 14.5003 k = 0.3362-0.1941 0.2745 ( 1479 PWs) bands (ev): -10.8108 -10.8108 -0.4304 -0.4304 0.7235 0.7235 0.7812 0.7812 4.0534 4.0534 4.3843 4.3843 4.7220 4.7220 4.8588 4.8588 4.9159 4.9159 8.9214 8.9214 10.0844 10.0844 13.6181 13.6181 14.6055 14.6055 k = 0.3448-0.1991 0.2816 ( 1471 PWs) bands (ev): -10.7986 -10.7986 -0.4587 -0.4587 0.7201 0.7201 0.7782 0.7782 4.0520 4.0520 4.3868 4.3868 4.6976 4.6976 4.8385 4.8385 4.8948 4.8948 8.9572 8.9572 10.0579 10.0579 13.6255 13.6255 14.7117 14.7117 k = 0.3534-0.2041 0.2886 ( 1471 PWs) bands (ev): -10.7868 -10.7868 -0.4855 -0.4855 0.7169 0.7169 0.7753 0.7753 4.0514 4.0514 4.3888 4.3888 4.6737 4.6737 4.8186 4.8186 4.8746 4.8746 8.9873 8.9873 10.0350 10.0350 13.6392 13.6392 14.8186 14.8186 k = 0.3621-0.2090 0.2956 ( 1471 PWs) bands (ev): -10.7755 -10.7755 -0.5110 -0.5110 0.7138 0.7138 0.7725 0.7725 4.0514 4.0514 4.3902 4.3902 4.6502 4.6502 4.7993 4.7993 4.8553 4.8553 9.0120 9.0120 10.0155 10.0155 13.6586 13.6586 14.9260 14.9260 k = 0.3707-0.2140 0.3027 ( 1479 PWs) bands (ev): -10.7646 -10.7646 -0.5350 -0.5350 0.7109 0.7109 0.7698 0.7698 4.0522 4.0522 4.3912 4.3912 4.6273 4.6273 4.7805 4.7805 4.8370 4.8370 9.0317 9.0317 9.9991 9.9991 13.6831 13.6831 15.0336 15.0336 k = 0.3793-0.2190 0.3097 ( 1479 PWs) bands (ev): -10.7543 -10.7543 -0.5575 -0.5575 0.7081 0.7081 0.7673 0.7673 4.0538 4.0538 4.3915 4.3915 4.6052 4.6052 4.7626 4.7626 4.8199 4.8199 9.0469 9.0469 9.9855 9.9855 13.7121 13.7121 15.1411 15.1411 k = 0.3879-0.2240 0.3167 ( 1487 PWs) bands (ev): -10.7445 -10.7445 -0.5785 -0.5785 0.7054 0.7054 0.7648 0.7648 4.0562 4.0562 4.3910 4.3910 4.5840 4.5840 4.7454 4.7454 4.8039 4.8039 9.0581 9.0581 9.9743 9.9743 13.7447 13.7447 15.2481 15.2481 k = 0.3966-0.2289 0.3238 ( 1480 PWs) bands (ev): -10.7353 -10.7353 -0.5980 -0.5980 0.7030 0.7030 0.7627 0.7627 4.0593 4.0593 4.3897 4.3897 4.5641 4.5641 4.7294 4.7294 4.7893 4.7893 9.0659 9.0659 9.9652 9.9652 13.7801 13.7801 15.3540 15.3540 k = 0.4052-0.2339 0.3308 ( 1480 PWs) bands (ev): -10.7267 -10.7267 -0.6160 -0.6160 0.7007 0.7007 0.7606 0.7606 4.0632 4.0632 4.3871 4.3871 4.5455 4.5455 4.7142 4.7142 4.7757 4.7757 9.0709 9.0709 9.9578 9.9578 13.8175 13.8175 15.4585 15.4585 k = 0.4138-0.2389 0.3379 ( 1480 PWs) bands (ev): -10.7187 -10.7187 -0.6324 -0.6324 0.6986 0.6986 0.7587 0.7587 4.0678 4.0678 4.3832 4.3832 4.5288 4.5288 4.7002 4.7002 4.7634 4.7634 9.0738 9.0738 9.9518 9.9518 13.8559 13.8559 15.5607 15.5607 k = 0.4224-0.2439 0.3449 ( 1480 PWs) bands (ev): -10.7114 -10.7114 -0.6474 -0.6474 0.6967 0.6967 0.7569 0.7569 4.0731 4.0731 4.3777 4.3777 4.5142 4.5142 4.6872 4.6872 4.7524 4.7524 9.0749 9.0749 9.9470 9.9470 13.8944 13.8944 15.6598 15.6598 k = 0.4310-0.2489 0.3519 ( 1484 PWs) bands (ev): -10.7049 -10.7049 -0.6607 -0.6607 0.6950 0.6950 0.7554 0.7554 4.0788 4.0788 4.3706 4.3706 4.5018 4.5018 4.6755 4.6755 4.7425 4.7425 9.0747 9.0747 9.9430 9.9430 13.9321 13.9321 15.7548 15.7548 k = 0.4397-0.2538 0.3590 ( 1484 PWs) bands (ev): -10.6990 -10.6990 -0.6725 -0.6725 0.6935 0.6935 0.7540 0.7540 4.0850 4.0850 4.3621 4.3621 4.4919 4.4919 4.6651 4.6651 4.7338 4.7338 9.0738 9.0738 9.9399 9.9399 13.9680 13.9680 15.8446 15.8446 k = 0.4483-0.2588 0.3660 ( 1484 PWs) bands (ev): -10.6939 -10.6939 -0.6828 -0.6828 0.6921 0.6921 0.7528 0.7528 4.0915 4.0915 4.3526 4.3526 4.4842 4.4842 4.6560 4.6560 4.7263 4.7263 9.0723 9.0723 9.9373 9.9373 14.0012 14.0012 15.9278 15.9278 k = 0.4569-0.2638 0.3731 ( 1496 PWs) bands (ev): -10.6895 -10.6895 -0.6914 -0.6914 0.6910 0.6910 0.7517 0.7517 4.0978 4.0978 4.3425 4.3425 4.4784 4.4784 4.6481 4.6481 4.7199 4.7199 9.0706 9.0706 9.9352 9.9352 14.0310 14.0310 16.0027 16.0027 k = 0.4655-0.2688 0.3801 ( 1496 PWs) bands (ev): -10.6859 -10.6859 -0.6985 -0.6985 0.6900 0.6900 0.7509 0.7509 4.1040 4.1040 4.3328 4.3328 4.4742 4.4742 4.6417 4.6417 4.7148 4.7148 9.0690 9.0690 9.9336 9.9336 14.0564 14.0564 16.0676 16.0676 k = 0.4741-0.2737 0.3871 ( 1496 PWs) bands (ev): -10.6831 -10.6831 -0.7041 -0.7041 0.6893 0.6893 0.7502 0.7502 4.1095 4.1095 4.3242 4.3242 4.4713 4.4713 4.6366 4.6366 4.7108 4.7108 9.0675 9.0675 9.9324 9.9324 14.0770 14.0770 16.1208 16.1208 k = 0.4828-0.2787 0.3942 ( 1500 PWs) bands (ev): -10.6811 -10.6811 -0.7081 -0.7081 0.6888 0.6888 0.7497 0.7497 4.1139 4.1139 4.3172 4.3172 4.4694 4.4694 4.6330 4.6330 4.7079 4.7079 9.0664 9.0664 9.9315 9.9315 14.0921 14.0921 16.1603 16.1603 k = 0.4914-0.2837 0.4012 ( 1492 PWs) bands (ev): -10.6799 -10.6799 -0.7104 -0.7104 0.6885 0.6885 0.7495 0.7495 4.1168 4.1168 4.3129 4.3129 4.4686 4.4686 4.6309 4.6309 4.7063 4.7063 9.0656 9.0656 9.9310 9.9310 14.1013 14.1013 16.1847 16.1847 k = 0.5000-0.2887 0.4082 ( 1476 PWs) bands (ev): -10.6795 -10.6795 -0.7112 -0.7112 0.6884 0.6884 0.7494 0.7494 4.1178 4.1178 4.3116 4.3116 4.4684 4.4684 4.6304 4.6304 4.7060 4.7060 9.0654 9.0654 9.9308 9.9308 14.1044 14.1044 16.1930 16.1930 k = 0.5000-0.2887 0.4082 ( 1476 PWs) bands (ev): -10.6795 -10.6795 -0.7112 -0.7112 0.6884 0.6884 0.7494 0.7494 4.1178 4.1178 4.3116 4.3116 4.4684 4.4684 4.6304 4.6304 4.7060 4.7060 9.0654 9.0654 9.9308 9.9308 14.1044 14.1044 16.1930 16.1930 k = 0.5000-0.2787 0.4153 ( 1492 PWs) bands (ev): -10.6796 -10.6794 -0.7108 -0.7100 0.6874 0.6878 0.7484 0.7488 4.1154 4.1195 4.3007 4.3221 4.4635 4.4723 4.6191 4.6400 4.7053 4.7089 9.0679 9.0690 9.9318 9.9329 14.1018 14.1029 16.1823 16.1879 k = 0.5000-0.2688 0.4223 ( 1492 PWs) bands (ev): -10.6796 -10.6793 -0.7088 -0.7072 0.6850 0.6857 0.7460 0.7468 4.1126 4.1207 4.2902 4.3324 4.4585 4.4759 4.6076 4.6473 4.7066 4.7153 9.0764 9.0786 9.9358 9.9380 14.0950 14.0972 16.1464 16.1585 k = 0.5000-0.2588 0.4294 ( 1494 PWs) bands (ev): -10.6797 -10.6792 -0.7053 -0.7028 0.6808 0.6819 0.7423 0.7435 4.1095 4.1212 4.2800 4.3421 4.4532 4.4786 4.5966 4.6519 4.7092 4.7252 9.0910 9.0942 9.9427 9.9461 14.0841 14.0876 16.0809 16.0974 k = 0.5000-0.2489 0.4364 ( 1490 PWs) bands (ev): -10.6797 -10.6791 -0.7001 -0.6969 0.6747 0.6762 0.7377 0.7394 4.1061 4.1209 4.2706 4.3510 4.4477 4.4803 4.5871 4.6543 4.7129 4.7381 9.1115 9.1157 9.9526 9.9571 14.0693 14.0739 15.9910 16.0110 k = 0.5000-0.2389 0.4434 ( 1486 PWs) bands (ev): -10.6797 -10.6789 -0.6934 -0.6893 0.6665 0.6682 0.7323 0.7346 4.1024 4.1196 4.2620 4.3589 4.4421 4.4806 4.5795 4.6550 4.7174 4.7529 9.1379 9.1431 9.9653 9.9710 14.0507 14.0565 15.8822 15.9052 k = 0.5000-0.2289 0.4505 ( 1486 PWs) bands (ev): -10.6797 -10.6788 -0.6852 -0.6802 0.6558 0.6578 0.7266 0.7295 4.0984 4.1173 4.2544 4.3655 4.4363 4.4795 4.5743 4.6548 4.7225 4.7688 9.1702 9.1762 9.9808 9.9877 14.0284 14.0355 15.7586 15.7843 k = 0.5000-0.2190 0.4575 ( 1482 PWs) bands (ev): -10.6797 -10.6786 -0.6755 -0.6696 0.6425 0.6448 0.7209 0.7245 4.0943 4.1141 4.2480 4.3705 4.4304 4.4773 4.5714 4.6541 4.7283 4.7854 9.2081 9.2149 9.9989 10.0071 14.0026 14.0111 15.6234 15.6515 k = 0.5000-0.2090 0.4646 ( 1482 PWs) bands (ev): -10.6797 -10.6785 -0.6642 -0.6574 0.6266 0.6292 0.7154 0.7195 4.0901 4.1099 4.2426 4.3737 4.4244 4.4741 4.5707 4.6531 4.7347 4.8023 9.2515 9.2591 10.0195 10.0289 13.9737 13.9837 15.4794 15.5097 k = 0.5000-0.1991 0.4716 ( 1482 PWs) bands (ev): -10.6797 -10.6783 -0.6515 -0.6437 0.6081 0.6111 0.7099 0.7147 4.0858 4.1049 4.2382 4.3749 4.4184 4.4708 4.5717 4.6520 4.7417 4.8192 9.3003 9.3085 10.0424 10.0532 13.9419 13.9533 15.3287 15.3609 k = 0.5000-0.1891 0.4786 ( 1486 PWs) bands (ev): -10.6796 -10.6781 -0.6374 -0.6286 0.5872 0.5907 0.7047 0.7100 4.0815 4.0992 4.2349 4.3741 4.4123 4.4679 4.5737 4.6507 4.7491 4.8359 9.3542 9.3630 10.0673 10.0796 13.9075 13.9205 15.1731 15.2071 k = 0.5000-0.1792 0.4857 ( 1486 PWs) bands (ev): -10.6796 -10.6779 -0.6218 -0.6120 0.5641 0.5682 0.6996 0.7055 4.0771 4.0930 4.2323 4.3715 4.4064 4.4658 4.5765 4.6495 4.7570 4.8523 9.4130 9.4223 10.0943 10.1080 13.8708 13.8855 15.0140 15.0497 k = 0.5000-0.1692 0.4927 ( 1494 PWs) bands (ev): -10.6795 -10.6778 -0.6050 -0.5940 0.5390 0.5439 0.6946 0.7010 4.0727 4.0864 4.2303 4.3673 4.4005 4.4644 4.5795 4.6483 4.7652 4.8683 9.4766 9.4862 10.1228 10.1381 13.8322 13.8486 14.8527 14.8901 k = 0.5000-0.1593 0.4998 ( 1488 PWs) bands (ev): -10.6795 -10.6776 -0.5868 -0.5746 0.5121 0.5179 0.6897 0.6966 4.0685 4.0799 4.2291 4.3621 4.3949 4.4638 4.5827 4.6473 4.7739 4.8838 9.5445 9.5543 10.1528 10.1697 13.7920 13.8103 14.6904 14.7293 k = 0.5000-0.1493 0.5068 ( 1490 PWs) bands (ev): -10.6794 -10.6774 -0.5674 -0.5539 0.4836 0.4903 0.6849 0.6923 4.0644 4.0732 4.2281 4.3561 4.3894 4.4637 4.5858 4.6462 4.7826 4.8987 9.6164 9.6263 10.1839 10.2024 13.7508 13.7709 14.5278 14.5683 k = 0.5000-0.1394 0.5138 ( 1490 PWs) bands (ev): -10.6793 -10.6772 -0.5468 -0.5319 0.4537 0.4616 0.6802 0.6880 4.0604 4.0668 4.2275 4.3496 4.3841 4.4639 4.5888 4.6452 4.7914 4.9129 9.6920 9.7018 10.2158 10.2360 13.7088 13.7308 14.3661 14.4081 k = 0.5000-0.1294 0.5209 ( 1486 PWs) bands (ev): -10.6793 -10.6770 -0.5252 -0.5087 0.4226 0.4318 0.6757 0.6839 4.0566 4.0605 4.2271 4.3431 4.3791 4.4644 4.5916 4.6444 4.8002 4.9264 9.7708 9.7804 10.2481 10.2701 13.6666 13.6906 14.2059 14.2495 k = 0.5000-0.1195 0.5279 ( 1486 PWs) bands (ev): -10.6792 -10.6769 -0.5026 -0.4845 0.3904 0.4011 0.6714 0.6799 4.0530 4.0546 4.2269 4.3366 4.3743 4.4649 4.5941 4.6436 4.8088 4.9391 9.8522 9.8615 10.2805 10.3043 13.6245 13.6506 14.0482 14.0934 k = 0.5000-0.1095 0.5349 ( 1488 PWs) bands (ev): -10.6791 -10.6767 -0.4792 -0.4592 0.3575 0.3699 0.6672 0.6761 4.0489 4.0496 4.2267 4.3303 4.3698 4.4655 4.5963 4.6428 4.8171 4.9509 9.9357 9.9445 10.3126 10.3382 13.5831 13.6113 13.8939 13.9407 k = 0.5000-0.0995 0.5420 ( 1488 PWs) bands (ev): -10.6790 -10.6765 -0.4551 -0.4329 0.3239 0.3383 0.6632 0.6725 4.0437 4.0464 4.2267 4.3243 4.3656 4.4661 4.5982 4.6422 4.8250 4.9618 10.0205 10.0287 10.3441 10.3713 13.5427 13.5731 13.7439 13.7926 k = 0.5000-0.0896 0.5490 ( 1488 PWs) bands (ev): -10.6790 -10.6764 -0.4305 -0.4059 0.2899 0.3066 0.6596 0.6691 4.0389 4.0434 4.2267 4.3188 4.3618 4.4667 4.5999 4.6416 4.8324 4.9718 10.1057 10.1131 10.3744 10.4033 13.5037 13.5366 13.5992 13.6503 k = 0.5000-0.0796 0.5561 ( 1488 PWs) bands (ev): -10.6789 -10.6763 -0.4057 -0.3783 0.2559 0.2752 0.6562 0.6659 4.0346 4.0408 4.2267 4.3138 4.3584 4.4672 4.6013 4.6410 4.8392 4.9807 10.1902 10.1966 10.4032 10.4337 13.4612 13.4643 13.5023 13.5173 k = 0.5000-0.0697 0.5631 ( 1488 PWs) bands (ev): -10.6788 -10.6761 -0.3809 -0.3504 0.2221 0.2444 0.6531 0.6631 4.0308 4.0384 4.2267 4.3093 4.3552 4.4676 4.6026 4.6405 4.8455 4.9888 10.2726 10.2779 10.4300 10.4620 13.3312 13.3802 13.4397 13.4705 k = 0.5000-0.0597 0.5701 ( 1480 PWs) bands (ev): -10.6788 -10.6760 -0.3566 -0.3224 0.1889 0.2149 0.6504 0.6606 4.0276 4.0364 4.2268 4.3055 4.3526 4.4680 4.6038 4.6403 4.8510 4.9958 10.3511 10.3555 10.4547 10.4877 13.2111 13.2645 13.4069 13.4418 k = 0.5000-0.0498 0.5772 ( 1484 PWs) bands (ev): -10.6787 -10.6759 -0.3334 -0.2949 0.1568 0.1870 0.6480 0.6584 4.0247 4.0346 4.2268 4.3020 4.3504 4.4683 4.6046 4.6399 4.8557 5.0017 10.4231 10.4273 10.4773 10.5103 13.1028 13.1588 13.3797 13.4166 k = 0.5000-0.0398 0.5842 ( 1480 PWs) bands (ev): -10.6787 -10.6759 -0.3119 -0.2687 0.1268 0.1617 0.6461 0.6566 4.0224 4.0331 4.2269 4.2993 4.3486 4.4686 4.6053 4.6397 4.8597 5.0066 10.4802 10.4911 10.5037 10.5296 13.0087 13.0668 13.3570 13.3954 k = 0.5000-0.0299 0.5913 ( 1476 PWs) bands (ev): -10.6787 -10.6758 -0.2932 -0.2447 0.0998 0.1400 0.6446 0.6551 4.0206 4.0320 4.2269 4.2971 4.3472 4.4690 4.6058 4.6396 4.8628 5.0104 10.5038 10.5435 10.5461 10.5494 12.9314 12.9914 13.3389 13.3785 k = 0.5000-0.0199 0.5983 ( 1480 PWs) bands (ev): -10.6786 -10.6758 -0.2784 -0.2248 0.0777 0.1230 0.6434 0.6541 4.0193 4.0311 4.2268 4.2956 4.3462 4.4691 4.6062 4.6394 4.8650 5.0131 10.5157 10.5561 10.5853 10.5899 12.8736 12.9351 13.3258 13.3662 k = 0.5000-0.0100 0.6053 ( 1480 PWs) bands (ev): -10.6786 -10.6757 -0.2689 -0.2112 0.0628 0.1122 0.6428 0.6535 4.0185 4.0306 4.2269 4.2946 4.3455 4.4692 4.6064 4.6393 4.8664 5.0147 10.5225 10.5629 10.6106 10.6157 12.8378 12.9002 13.3179 13.3588 k = 0.5000-0.0000 0.6124 ( 1480 PWs) bands (ev): -10.6786 -10.6757 -0.2656 -0.2063 0.0575 0.1084 0.6426 0.6533 4.0182 4.0304 4.2269 4.2943 4.3453 4.4692 4.6064 4.6392 4.8668 5.0153 10.5247 10.5652 10.6193 10.6245 12.8256 12.8884 13.3152 13.3563 k = 0.5000-0.0000 0.6124 ( 1480 PWs) bands (ev): -10.6786 -10.6757 -0.2656 -0.2063 0.0575 0.1084 0.6426 0.6533 4.0182 4.0304 4.2269 4.2943 4.3453 4.4692 4.6064 4.6392 4.8668 5.0153 10.5247 10.5652 10.6193 10.6245 12.8256 12.8884 13.3152 13.3563 k = 0.4940 0.0103 0.6124 ( 1480 PWs) bands (ev): -10.6787 -10.6758 -0.2672 -0.2087 0.0599 0.1101 0.6431 0.6538 4.0168 4.0323 4.2268 4.2948 4.3456 4.4693 4.6058 4.6401 4.8667 5.0151 10.5225 10.5627 10.6157 10.6212 12.8255 12.8878 13.3241 13.3655 k = 0.4881 0.0206 0.6124 ( 1478 PWs) bands (ev): -10.6790 -10.6761 -0.2719 -0.2154 0.0666 0.1147 0.6448 0.6555 4.0137 4.0370 4.2264 4.2964 4.3464 4.4695 4.6042 4.6425 4.8662 5.0146 10.5147 10.5537 10.6058 10.6131 12.8277 12.8885 13.3484 13.3905 k = 0.4821 0.0309 0.6124 ( 1472 PWs) bands (ev): -10.6794 -10.6765 -0.2791 -0.2253 0.0764 0.1217 0.6477 0.6583 4.0099 4.0432 4.2256 4.2996 4.3477 4.4700 4.6016 4.6464 4.8655 5.0137 10.4992 10.5343 10.5929 10.6041 12.8355 12.8941 13.3846 13.4276 k = 0.4762 0.0412 0.6124 ( 1476 PWs) bands (ev): -10.6799 -10.6770 -0.2884 -0.2377 0.0880 0.1303 0.6519 0.6623 4.0058 4.0502 4.2243 4.3041 4.3490 4.4703 4.5985 4.6512 4.8643 5.0121 10.4733 10.5025 10.5809 10.5966 12.8508 12.9068 13.4298 13.4736 k = 0.4702 0.0515 0.6124 ( 1480 PWs) bands (ev): -10.6805 -10.6777 -0.2990 -0.2514 0.1007 0.1397 0.6573 0.6675 4.0017 4.0578 4.2229 4.3100 4.3505 4.4708 4.5950 4.6570 4.8627 5.0100 10.4366 10.4600 10.5714 10.5908 12.8743 12.9275 13.4820 13.5265 k = 0.4643 0.0619 0.6124 ( 1480 PWs) bands (ev): -10.6812 -10.6784 -0.3106 -0.2659 0.1135 0.1495 0.6640 0.6739 3.9976 4.0659 4.2216 4.3171 4.3522 4.4715 4.5913 4.6636 4.8607 5.0073 10.3908 10.4094 10.5640 10.5859 12.9056 12.9563 13.5397 13.5849 k = 0.4583 0.0722 0.6124 ( 1487 PWs) bands (ev): -10.6820 -10.6792 -0.3227 -0.2806 0.1259 0.1592 0.6718 0.6814 3.9935 4.0740 4.2204 4.3251 4.3538 4.4722 4.5875 4.6708 4.8582 5.0038 10.3384 10.3531 10.5580 10.5814 12.9439 12.9923 13.6019 13.6477 k = 0.4524 0.0825 0.6124 ( 1484 PWs) bands (ev): -10.6828 -10.6800 -0.3349 -0.2951 0.1376 0.1683 0.6806 0.6899 3.9897 4.0821 4.2200 4.3338 4.3556 4.4731 4.5838 4.6789 4.8555 4.9998 10.2817 10.2934 10.5527 10.5771 12.9879 13.0344 13.6680 13.7144 k = 0.4464 0.0928 0.6124 ( 1486 PWs) bands (ev): -10.6836 -10.6809 -0.3470 -0.3092 0.1483 0.1768 0.6902 0.6992 3.9860 4.0897 4.2203 4.3427 4.3576 4.4742 4.5802 4.6876 4.8522 4.9949 10.2226 10.2319 10.5478 10.5729 13.0360 13.0812 13.7374 13.7845 k = 0.4405 0.1031 0.6124 ( 1486 PWs) bands (ev): -10.6845 -10.6818 -0.3587 -0.3227 0.1579 0.1844 0.7005 0.7090 3.9825 4.0965 4.2216 4.3510 4.3602 4.4755 4.5766 4.6970 4.8486 4.9893 10.1628 10.1703 10.5432 10.5687 13.0868 13.1311 13.8100 13.8575 k = 0.4345 0.1134 0.6124 ( 1486 PWs) bands (ev): -10.6853 -10.6826 -0.3698 -0.3354 0.1664 0.1911 0.7110 0.7191 3.9792 4.1025 4.2241 4.3566 4.3654 4.4769 4.5732 4.7070 4.8448 4.9830 10.1039 10.1100 10.5390 10.5647 13.1388 13.1827 13.8854 13.9332 k = 0.4286 0.1237 0.6124 ( 1487 PWs) bands (ev): -10.6861 -10.6834 -0.3802 -0.3471 0.1737 0.1968 0.7217 0.7293 3.9761 4.1074 4.2277 4.3591 4.3732 4.4786 4.5700 4.7176 4.8407 4.9758 10.0470 10.0523 10.5350 10.5608 13.1905 13.2345 13.9634 14.0113 k = 0.4226 0.1340 0.6124 ( 1486 PWs) bands (ev): -10.6868 -10.6842 -0.3898 -0.3579 0.1799 0.2017 0.7321 0.7393 3.9733 4.1112 4.2323 4.3606 4.3813 4.4806 4.5670 4.7288 4.8364 4.9680 9.9933 9.9980 10.5313 10.5572 13.2406 13.2849 14.0438 14.0915 k = 0.4167 0.1443 0.6124 ( 1488 PWs) bands (ev): -10.6875 -10.6849 -0.3985 -0.3675 0.1851 0.2058 0.7420 0.7487 3.9707 4.1140 4.2376 4.3617 4.3888 4.4828 4.5643 4.7403 4.8321 4.9595 9.9438 9.9482 10.5279 10.5538 13.2879 13.3328 14.1261 14.1731 k = 0.4107 0.1546 0.6124 ( 1484 PWs) bands (ev): -10.6881 -10.6856 -0.4061 -0.3759 0.1894 0.2091 0.7512 0.7575 3.9686 4.1160 4.2433 4.3625 4.3955 4.4851 4.5620 4.7521 4.8280 4.9505 9.8994 9.9036 10.5249 10.5508 13.3312 13.3767 14.2096 14.2554 k = 0.4048 0.1650 0.6124 ( 1488 PWs) bands (ev): -10.6887 -10.6861 -0.4127 -0.3831 0.1928 0.2118 0.7594 0.7652 3.9666 4.1172 4.2489 4.3630 4.4012 4.4873 4.5600 4.7639 4.8241 4.9412 9.8606 9.8648 10.5223 10.5482 13.3696 13.4157 14.2935 14.3371 k = 0.3988 0.1753 0.6124 ( 1481 PWs) bands (ev): -10.6891 -10.6866 -0.4181 -0.3891 0.1956 0.2139 0.7664 0.7719 3.9651 4.1181 4.2542 4.3635 4.4059 4.4894 4.5585 4.7753 4.8208 4.9320 9.8282 9.8323 10.5201 10.5460 13.4022 13.4488 14.3758 14.4161 k = 0.3929 0.1856 0.6124 ( 1481 PWs) bands (ev): -10.6895 -10.6870 -0.4223 -0.3937 0.1976 0.2154 0.7721 0.7773 3.9639 4.1186 4.2586 4.3638 4.4095 4.4913 4.5573 4.7855 4.8182 4.9232 9.8025 9.8065 10.5184 10.5443 13.4282 13.4753 14.4538 14.4889 k = 0.3869 0.1959 0.6124 ( 1483 PWs) bands (ev): -10.6898 -10.6873 -0.4254 -0.3971 0.1990 0.2165 0.7762 0.7812 3.9630 4.1189 4.2619 4.3640 4.4120 4.4927 4.5565 4.7938 4.8164 4.9157 9.7840 9.7879 10.5171 10.5430 13.4473 13.4946 14.5225 14.5496 k = 0.3810 0.2062 0.6124 ( 1483 PWs) bands (ev): -10.6899 -10.6874 -0.4273 -0.3991 0.1998 0.2171 0.7787 0.7835 3.9624 4.1190 4.2641 4.3641 4.4135 4.4935 4.5560 4.7992 4.8157 4.9104 9.7727 9.7766 10.5164 10.5422 13.4588 13.5064 14.5741 14.5893 k = 0.3750 0.2165 0.6124 ( 1480 PWs) bands (ev): -10.6900 -10.6875 -0.4279 -0.3997 0.2001 0.2173 0.7796 0.7844 3.9623 4.1190 4.2648 4.3642 4.4140 4.4939 4.5559 4.8010 4.8156 4.9085 9.7690 9.7728 10.5161 10.5420 13.4627 13.5103 14.5979 14.5991 k = 0.3750 0.2165 0.6124 ( 1480 PWs) bands (ev): -10.6900 -10.6875 -0.4279 -0.3997 0.2001 0.2173 0.7796 0.7844 3.9623 4.1190 4.2648 4.3642 4.4140 4.4939 4.5559 4.8010 4.8156 4.9085 9.7690 9.7728 10.5161 10.5420 13.4627 13.5103 14.5979 14.5991 k = 0.3689 0.2130 0.6023 ( 1484 PWs) bands (ev): -10.6921 -10.6896 -0.4052 -0.3736 0.1663 0.1869 0.7846 0.7897 3.9602 4.1200 4.2607 4.3771 4.4078 4.5013 4.5546 4.7985 4.8309 4.9229 9.8001 9.8056 10.5572 10.5841 13.3972 13.4474 14.5135 14.5144 k = 0.3627 0.2094 0.5923 ( 1486 PWs) bands (ev): -10.6946 -10.6920 -0.3833 -0.3478 0.1343 0.1589 0.7898 0.7951 3.9595 4.1217 4.2569 4.3903 4.4017 4.5091 4.5532 4.7953 4.8469 4.9377 9.8279 9.8350 10.5966 10.6242 13.3263 13.3787 14.4315 14.4321 k = 0.3566 0.2059 0.5823 ( 1486 PWs) bands (ev): -10.6974 -10.6948 -0.3626 -0.3227 0.1048 0.1340 0.7950 0.8006 3.9601 4.1241 4.2536 4.3953 4.4042 4.5167 4.5520 4.7915 4.8634 4.9530 9.8518 9.8606 10.6345 10.6625 13.2503 13.3045 14.3519 14.3523 k = 0.3504 0.2023 0.5722 ( 1488 PWs) bands (ev): -10.7005 -10.6979 -0.3439 -0.2991 0.0787 0.1128 0.8002 0.8061 3.9620 4.1273 4.2506 4.3894 4.4179 4.5230 4.5521 4.7872 4.8802 4.9686 9.8712 9.8817 10.6711 10.6994 13.1700 13.2255 14.2748 14.2750 k = 0.3443 0.1988 0.5622 ( 1488 PWs) bands (ev): -10.7040 -10.7014 -0.3278 -0.2780 0.0570 0.0964 0.8055 0.8117 3.9652 4.1312 4.2483 4.3836 4.4320 4.5260 4.5556 4.7825 4.8975 4.9847 9.8856 9.8978 10.7071 10.7354 13.0859 13.1424 14.2002 14.2003 k = 0.3381 0.1952 0.5521 ( 1484 PWs) bands (ev): -10.7079 -10.7053 -0.3151 -0.2607 0.0413 0.0854 0.8108 0.8173 3.9698 4.1357 4.2467 4.3780 4.4462 4.5252 4.5630 4.7777 4.9151 5.0011 9.8943 9.9082 10.7431 10.7711 12.9991 13.0562 14.1281 14.1284 k = 0.3320 0.1917 0.5421 ( 1484 PWs) bands (ev): -10.7122 -10.7096 -0.3063 -0.2486 0.0328 0.0806 0.8161 0.8228 3.9756 4.1405 4.2461 4.3725 4.4605 4.5219 4.5729 4.7726 4.9330 5.0179 9.8967 9.9123 10.7798 10.8073 12.9104 12.9677 14.0586 14.0591 k = 0.3258 0.1881 0.5321 ( 1484 PWs) bands (ev): -10.7169 -10.7143 -0.3016 -0.2425 0.0327 0.0821 0.8213 0.8283 3.9826 4.1454 4.2466 4.3673 4.4749 4.5173 4.5844 4.7675 4.9512 5.0350 9.8925 9.9095 10.8179 10.8447 12.8207 12.8779 13.9918 13.9924 k = 0.3197 0.1846 0.5220 ( 1490 PWs) bands (ev): -10.7221 -10.7194 -0.3008 -0.2425 0.0409 0.0898 0.8265 0.8337 3.9906 4.1498 4.2487 4.3623 4.4892 4.5119 4.5966 4.7624 4.9696 5.0524 9.8813 9.8997 10.8578 10.8840 12.7308 12.7877 13.9276 13.9284 k = 0.3135 0.1810 0.5120 ( 1494 PWs) bands (ev): -10.7276 -10.7250 -0.3032 -0.2474 0.0564 0.1030 0.8316 0.8391 3.9999 4.1538 4.2527 4.3576 4.5034 4.5061 4.6096 4.7575 4.9883 5.0700 9.8631 9.8824 10.9001 10.9256 12.6415 12.6978 13.8660 13.8670 k = 0.3074 0.1775 0.5019 ( 1490 PWs) bands (ev): -10.7336 -10.7311 -0.3078 -0.2555 0.0774 0.1209 0.8366 0.8443 4.0102 4.1569 4.2588 4.3534 4.5003 4.5175 4.6231 4.7532 5.0072 5.0879 9.8378 9.8579 10.9449 10.9697 12.5534 12.6089 13.8070 13.8081 k = 0.3012 0.1739 0.4919 ( 1490 PWs) bands (ev): -10.7401 -10.7376 -0.3136 -0.2652 0.1023 0.1424 0.8415 0.8494 4.0214 4.1589 4.2671 4.3495 4.4946 4.5312 4.6371 4.7495 5.0262 5.1060 9.8056 9.8262 10.9922 11.0164 12.4672 12.5217 13.7506 13.7517 k = 0.2951 0.1704 0.4819 ( 1490 PWs) bands (ev): -10.7470 -10.7445 -0.3199 -0.2753 0.1300 0.1668 0.8462 0.8544 4.0335 4.1599 4.2771 4.3460 4.4893 4.5446 4.6515 4.7466 5.0453 5.1242 9.7668 9.7876 11.0420 11.0657 12.3836 12.4369 13.6966 13.6978 k = 0.2889 0.1668 0.4718 ( 1488 PWs) bands (ev): -10.7544 -10.7520 -0.3259 -0.2847 0.1595 0.1932 0.8508 0.8592 4.0462 4.1600 4.2887 4.3431 4.4849 4.5574 4.6663 4.7450 5.0646 5.1425 9.7218 9.7425 11.0941 11.1174 12.3032 12.3551 13.6450 13.6462 k = 0.2828 0.1633 0.4618 ( 1490 PWs) bands (ev): -10.7623 -10.7599 -0.3310 -0.2930 0.1901 0.2210 0.8551 0.8637 4.0594 4.1595 4.3008 4.3407 4.4819 4.5694 4.6814 4.7447 5.0839 5.1608 9.6709 9.6912 11.1481 11.1710 12.2264 12.2768 13.5957 13.5970 k = 0.2766 0.1597 0.4518 ( 1482 PWs) bands (ev): -10.7705 -10.7682 -0.3348 -0.2996 0.2213 0.2499 0.8594 0.8682 4.0729 4.1587 4.3129 4.3390 4.4811 4.5809 4.6969 4.7461 5.1034 5.1794 9.6146 9.6343 11.2037 11.2261 12.1541 12.2027 13.5485 13.5499 k = 0.2705 0.1562 0.4417 ( 1482 PWs) bands (ev): -10.7793 -10.7771 -0.3369 -0.3043 0.2529 0.2794 0.8634 0.8724 4.0865 4.1574 4.3238 4.3379 4.4832 4.5914 4.7127 4.7494 5.1228 5.1978 9.5532 9.5721 11.2601 11.2821 12.0869 12.1335 13.5034 13.5048 k = 0.2643 0.1526 0.4317 ( 1478 PWs) bands (ev): -10.7885 -10.7863 -0.3371 -0.3068 0.2845 0.3092 0.8672 0.8763 4.1000 4.1561 4.3324 4.3375 4.4894 4.6013 4.7287 4.7548 5.1422 5.2163 9.4871 9.5050 11.3165 11.3377 12.0259 12.0700 13.4603 13.4616 k = 0.2582 0.1491 0.4216 ( 1478 PWs) bands (ev): -10.7981 -10.7960 -0.3352 -0.3070 0.3159 0.3390 0.8708 0.8801 4.1131 4.1547 4.3378 4.3380 4.5003 4.6106 4.7451 4.7623 5.1615 5.2346 9.4166 9.4335 11.3716 11.3917 11.9724 12.0136 13.4189 13.4202 k = 0.2520 0.1455 0.4116 ( 1478 PWs) bands (ev): -10.8081 -10.8061 -0.3311 -0.3048 0.3469 0.3687 0.8741 0.8835 4.1255 4.1534 4.3387 4.3404 4.5158 4.6198 4.7618 4.7719 5.1807 5.2529 9.3423 9.3579 11.4236 11.4415 11.9289 11.9659 13.3790 13.3803 k = 0.2459 0.1420 0.4016 ( 1478 PWs) bands (ev): -10.8186 -10.8166 -0.3247 -0.3001 0.3775 0.3981 0.8772 0.8867 4.1371 4.1521 4.3401 4.3402 4.5357 4.6292 4.7789 4.7834 5.1997 5.2709 9.2642 9.2787 11.4695 11.4834 11.8988 11.9299 13.3406 13.3419 k = 0.2398 0.1384 0.3915 ( 1474 PWs) bands (ev): -10.8294 -10.8275 -0.3159 -0.2929 0.4074 0.4270 0.8801 0.8897 4.1477 4.1511 4.3376 4.3422 4.5591 4.6395 4.7963 4.7967 5.2187 5.2889 9.1829 9.1961 11.5052 11.5129 11.8866 11.9093 13.3034 13.3046 k = 0.2336 0.1349 0.3815 ( 1482 PWs) bands (ev): -10.8405 -10.8388 -0.3046 -0.2831 0.4366 0.4552 0.8826 0.8923 4.1501 4.1571 4.3336 4.3442 4.5852 4.6509 4.8114 4.8141 5.2373 5.3065 9.0987 9.1105 11.5263 11.5267 11.8955 11.9081 13.2673 13.2683 k = 0.2275 0.1313 0.3714 ( 1486 PWs) bands (ev): -10.8520 -10.8504 -0.2909 -0.2708 0.4650 0.4828 0.8849 0.8947 4.1495 4.1654 4.3286 4.3463 4.6136 4.6640 4.8274 4.8323 5.2559 5.3239 9.0117 9.0223 11.5247 11.5329 11.9243 11.9272 13.2319 13.2329 k = 0.2213 0.1278 0.3614 ( 1482 PWs) bands (ev): -10.8638 -10.8623 -0.2747 -0.2559 0.4924 0.5095 0.8870 0.8968 4.1491 4.1727 4.3232 4.3482 4.6438 4.6791 4.8448 4.8512 5.2742 5.3411 8.9224 8.9317 11.5132 11.5269 11.9628 11.9674 13.1972 13.1980 k = 0.2152 0.1242 0.3514 ( 1484 PWs) bands (ev): -10.8759 -10.8744 -0.2561 -0.2384 0.5189 0.5354 0.8888 0.8987 4.1490 4.1790 4.3172 4.3496 4.6752 4.6963 4.8633 4.8707 5.2922 5.3578 8.8310 8.8391 11.4969 11.5139 12.0096 12.0194 13.1629 13.1637 k = 0.2090 0.1207 0.3413 ( 1480 PWs) bands (ev): -10.8882 -10.8868 -0.2351 -0.2185 0.5444 0.5602 0.8903 0.9002 4.1493 4.1844 4.3113 4.3505 4.7075 4.7157 4.8828 4.8910 5.3099 5.3743 8.7377 8.7446 11.4796 11.4982 12.0628 12.0762 13.1290 13.1295 k = 0.2029 0.1171 0.3313 ( 1480 PWs) bands (ev): -10.9007 -10.8994 -0.2117 -0.1962 0.5688 0.5841 0.8916 0.9015 4.1499 4.1892 4.3053 4.3507 4.7370 4.7403 4.9034 4.9120 5.3272 5.3903 8.6429 8.6487 11.4633 11.4826 12.1192 12.1350 13.0951 13.0955 k = 0.1967 0.1136 0.3212 ( 1482 PWs) bands (ev): -10.9134 -10.9122 -0.1861 -0.1716 0.5920 0.6069 0.8927 0.9025 4.1508 4.1934 4.2994 4.3503 4.7600 4.7733 4.9249 4.9341 5.3442 5.4060 8.5467 8.5515 11.4492 11.4686 12.1767 12.1943 13.0612 13.0615 k = 0.1906 0.1100 0.3112 ( 1482 PWs) bands (ev): -10.9263 -10.9252 -0.1583 -0.1447 0.6142 0.6286 0.8935 0.9033 4.1520 4.1972 4.2937 4.3492 4.7846 4.8061 4.9475 4.9574 5.3608 5.4212 8.4495 8.4533 11.4382 11.4573 12.2337 12.2526 13.0272 13.0273 k = 0.1844 0.1065 0.3012 ( 1482 PWs) bands (ev): -10.9393 -10.9382 -0.1283 -0.1156 0.6352 0.6491 0.8940 0.9038 4.1536 4.2006 4.2883 4.3474 4.8103 4.8384 4.9711 4.9820 5.3771 5.4359 8.3513 8.3544 11.4307 11.4493 12.2890 12.3090 12.9930 12.9931 k = 0.1783 0.1029 0.2911 ( 1482 PWs) bands (ev): -10.9523 -10.9513 -0.0963 -0.0844 0.6550 0.6685 0.8944 0.9041 4.1555 4.2038 4.2831 4.3453 4.8369 4.8698 4.9958 5.0081 5.3929 5.4501 8.2526 8.2548 11.4268 11.4448 12.3418 12.3625 12.9585 12.9588 k = 0.1721 0.0994 0.2811 ( 1492 PWs) bands (ev): -10.9654 -10.9645 -0.0625 -0.0513 0.6736 0.6867 0.8945 0.9041 4.1576 4.2068 4.2783 4.3427 4.8639 4.9000 5.0214 5.0357 5.4082 5.4638 8.1534 8.1550 11.4267 11.4441 12.3910 12.4123 12.9238 12.9243 k = 0.1660 0.0958 0.2711 ( 1492 PWs) bands (ev): -10.9784 -10.9776 -0.0268 -0.0164 0.6910 0.7038 0.8944 0.9040 4.1601 4.2098 4.2739 4.3399 4.8914 4.9291 5.0482 5.0650 5.4232 5.4770 8.0540 8.0549 11.4306 11.4472 12.4360 12.4578 12.8889 12.8897 k = 0.1598 0.0923 0.2610 ( 1478 PWs) bands (ev): -10.9914 -10.9907 0.0105 0.0202 0.7074 0.7197 0.8943 0.9037 4.1632 4.2129 4.2700 4.3370 4.9191 4.9572 5.0760 5.0957 5.4378 5.4899 7.9546 7.9550 11.4384 11.4543 12.4760 12.4982 12.8540 12.8551 k = 0.1537 0.0887 0.2510 ( 1474 PWs) bands (ev): -11.0043 -11.0037 0.0493 0.0583 0.7225 0.7345 0.8939 0.9032 4.1664 4.2159 4.2664 4.3338 4.9467 4.9843 5.1045 5.1274 5.4519 5.5020 7.8552 7.8553 11.4501 11.4653 12.5104 12.5329 12.8192 12.8207 k = 0.1475 0.0852 0.2409 ( 1474 PWs) bands (ev): -11.0171 -11.0165 0.0894 0.0978 0.7366 0.7482 0.8934 0.9026 4.1698 4.2189 4.2631 4.3306 4.9741 5.0104 5.1337 5.1598 5.4654 5.5136 7.7559 7.7564 11.4656 11.4802 12.5384 12.5612 12.7847 12.7867 k = 0.1414 0.0816 0.2309 ( 1474 PWs) bands (ev): -11.0297 -11.0292 0.1306 0.1384 0.7496 0.7608 0.8928 0.9018 4.1734 4.2219 4.2603 4.3272 5.0014 5.0359 5.1632 5.1925 5.4785 5.5246 7.6572 7.6580 11.4848 11.4988 12.5595 12.5827 12.7509 12.7535 k = 0.1352 0.0781 0.2209 ( 1474 PWs) bands (ev): -11.0421 -11.0417 0.1728 0.1801 0.7615 0.7723 0.8921 0.9009 4.1773 4.2249 4.2578 4.3239 5.0285 5.0609 5.1931 5.2253 5.4911 5.5350 7.5592 7.5603 11.5077 11.5211 12.5731 12.5964 12.7185 12.7218 k = 0.1291 0.0745 0.2108 ( 1464 PWs) bands (ev): -11.0543 -11.0539 0.2158 0.2226 0.7725 0.7828 0.8914 0.9000 4.1816 4.2280 4.2558 4.3207 5.0558 5.0859 5.2229 5.2578 5.5033 5.5449 7.4622 7.4635 11.5341 11.5470 12.5783 12.6014 12.6886 12.6923 k = 0.1230 0.0710 0.2008 ( 1464 PWs) bands (ev): -11.0662 -11.0658 0.2594 0.2656 0.7824 0.7923 0.8906 0.8990 4.1858 4.2311 4.2540 4.3174 5.0828 5.1107 5.2525 5.2896 5.5150 5.5542 7.3663 7.3678 11.5637 11.5761 12.5742 12.5957 12.6635 12.6663 k = 0.1168 0.0674 0.1907 ( 1468 PWs) bands (ev): -11.0777 -11.0774 0.3032 0.3090 0.7914 0.8008 0.8897 0.8980 4.1901 4.2340 4.2526 4.3142 5.1098 5.1355 5.2816 5.3206 5.5263 5.5630 7.2717 7.2733 11.5965 11.6084 12.5607 12.5789 12.6441 12.6442 k = 0.1107 0.0639 0.1807 ( 1468 PWs) bands (ev): -11.0889 -11.0887 0.3472 0.3525 0.7995 0.8084 0.8889 0.8970 4.1947 4.2370 4.2516 4.3111 5.1369 5.1605 5.3100 5.3506 5.5371 5.5712 7.1786 7.1802 11.6321 11.6435 12.5399 12.5543 12.6246 12.6276 k = 0.1045 0.0603 0.1707 ( 1460 PWs) bands (ev): -11.0998 -11.0995 0.3910 0.3959 0.8068 0.8152 0.8882 0.8960 4.1995 4.2402 4.2509 4.3081 5.1643 5.1858 5.3377 5.3794 5.5475 5.5789 7.0870 7.0887 11.6702 11.6812 12.5149 12.5265 12.6052 12.6101 k = 0.0984 0.0568 0.1606 ( 1464 PWs) bands (ev): -11.1101 -11.1100 0.4343 0.4389 0.8133 0.8212 0.8874 0.8950 4.2041 4.2430 4.2504 4.3051 5.1917 5.2113 5.3641 5.4067 5.5574 5.5861 6.9973 6.9990 11.7105 11.7210 12.4880 12.4979 12.5844 12.5902 k = 0.0922 0.0532 0.1506 ( 1462 PWs) bands (ev): -11.1201 -11.1199 0.4770 0.4812 0.8191 0.8264 0.8868 0.8942 4.2087 4.2459 4.2503 4.3023 5.2194 5.2372 5.3895 5.4325 5.5671 5.5928 6.9096 6.9113 11.7526 11.7627 12.4608 12.4694 12.5616 12.5677 k = 0.0861 0.0497 0.1405 ( 1454 PWs) bands (ev): -11.1295 -11.1294 0.5187 0.5226 0.8242 0.8310 0.8863 0.8934 4.2136 4.2488 4.2505 4.2995 5.2474 5.2635 5.4135 5.4567 5.5763 5.5991 6.8241 6.8256 11.7960 11.8057 12.4339 12.4417 12.5370 12.5430 k = 0.0799 0.0461 0.1305 ( 1450 PWs) bands (ev): -11.1384 -11.1383 0.5591 0.5626 0.8287 0.8350 0.8859 0.8927 4.2182 4.2509 4.2514 4.2969 5.2756 5.2902 5.4361 5.4792 5.5853 5.6050 6.7409 6.7424 11.8404 11.8496 12.4079 12.4152 12.5110 12.5166 k = 0.0738 0.0426 0.1205 ( 1450 PWs) bands (ev): -11.1468 -11.1467 0.5979 0.6011 0.8327 0.8385 0.8857 0.8921 4.2228 4.2515 4.2539 4.2942 5.3042 5.3173 5.4571 5.4996 5.5940 5.6107 6.6602 6.6616 11.8850 11.8938 12.3830 12.3900 12.4843 12.4893 k = 0.0676 0.0390 0.1104 ( 1454 PWs) bands (ev): -11.1546 -11.1546 0.6347 0.6376 0.8364 0.8417 0.8856 0.8916 4.2271 4.2521 4.2560 4.2916 5.3330 5.3448 5.4764 5.5179 5.6024 5.6161 6.5824 6.5836 11.9293 11.9376 12.3597 12.3663 12.4575 12.4619 k = 0.0615 0.0355 0.1004 ( 1450 PWs) bands (ev): -11.1618 -11.1618 0.6692 0.6718 0.8398 0.8446 0.8856 0.8912 4.2314 4.2531 4.2581 4.2890 5.3622 5.3727 5.4940 5.5341 5.6106 5.6216 6.5075 6.5086 11.9725 11.9804 12.3380 12.3444 12.4312 12.4349 k = 0.0553 0.0319 0.0904 ( 1458 PWs) bands (ev): -11.1684 -11.1684 0.7008 0.7032 0.8432 0.8474 0.8857 0.8909 4.2354 4.2540 4.2599 4.2865 5.3914 5.4008 5.5099 5.5481 5.6185 5.6270 6.4358 6.4368 12.0140 12.0213 12.3183 12.3244 12.4061 12.4091 k = 0.0492 0.0284 0.0803 ( 1460 PWs) bands (ev): -11.1744 -11.1744 0.7293 0.7314 0.8468 0.8506 0.8859 0.8906 4.2394 4.2552 4.2615 4.2840 5.4207 5.4291 5.5241 5.5597 5.6263 5.6325 6.3677 6.3685 12.0526 12.0593 12.3011 12.3069 12.3826 12.3849 k = 0.0430 0.0248 0.0703 ( 1460 PWs) bands (ev): -11.1797 -11.1797 0.7541 0.7559 0.8510 0.8543 0.8861 0.8904 4.2432 4.2565 4.2629 4.2816 5.4498 5.4573 5.5366 5.5690 5.6339 5.6383 6.3035 6.3042 12.0874 12.0932 12.2870 12.2922 12.3613 12.3629 k = 0.0369 0.0213 0.0602 ( 1460 PWs) bands (ev): -11.1843 -11.1843 0.7746 0.7760 0.8563 0.8589 0.8865 0.8902 4.2468 4.2578 4.2640 4.2792 5.4783 5.4850 5.5475 5.5761 5.6414 5.6444 6.2437 6.2442 12.1169 12.1217 12.2769 12.2813 12.3424 12.3435 k = 0.0307 0.0177 0.0502 ( 1459 PWs) bands (ev): -11.1883 -11.1883 0.7904 0.7913 0.8627 0.8646 0.8868 0.8899 4.2502 4.2591 4.2648 4.2768 5.5056 5.5114 5.5568 5.5813 5.6489 5.6507 6.1889 6.1893 12.1396 12.1432 12.2718 12.2751 12.3261 12.3269 k = 0.0246 0.0142 0.0402 ( 1459 PWs) bands (ev): -11.1915 -11.1915 0.8016 0.8021 0.8699 0.8713 0.8872 0.8897 4.2534 4.2604 4.2653 4.2745 5.5306 5.5357 5.5648 5.5846 5.6563 5.6573 6.1401 6.1403 12.1546 12.1567 12.2722 12.2742 12.3128 12.3132 k = 0.0184 0.0106 0.0301 ( 1459 PWs) bands (ev): -11.1940 -11.1940 0.8089 0.8091 0.8772 0.8780 0.8876 0.8895 4.2564 4.2617 4.2656 4.2721 5.5522 5.5563 5.5714 5.5864 5.6636 5.6641 6.0986 6.0987 12.1624 12.1634 12.2768 12.2777 12.3023 12.3026 k = 0.0123 0.0071 0.0201 ( 1459 PWs) bands (ev): -11.1959 -11.1959 0.8133 0.8134 0.8832 0.8837 0.8880 0.8892 4.2593 4.2628 4.2655 4.2696 5.5690 5.5719 5.5768 5.5868 5.6704 5.6706 6.0663 6.0663 12.1654 12.1657 12.2827 12.2830 12.2949 12.2950 k = 0.0061 0.0035 0.0100 ( 1459 PWs) bands (ev): -11.1969 -11.1969 0.8156 0.8156 0.8872 0.8874 0.8883 0.8890 4.2620 4.2638 4.2652 4.2672 5.5797 5.5810 5.5813 5.5860 5.6756 5.6756 6.0455 6.0455 12.1661 12.1662 12.2872 12.2873 12.2904 12.2904 k = 0.0000 0.0000 0.0000 ( 1459 PWs) bands (ev): -11.1973 -11.1973 0.8163 0.8163 0.8887 0.8887 0.8887 0.8887 4.2646 4.2646 4.2646 4.2646 5.5840 5.5840 5.5840 5.5840 5.6775 5.6775 6.0382 6.0382 12.1662 12.1662 12.2889 12.2889 12.2889 12.2889 k = 0.0000 0.0000 0.0000 ( 1459 PWs) bands (ev): -11.1973 -11.1973 0.8163 0.8163 0.8887 0.8887 0.8887 0.8887 4.2646 4.2646 4.2646 4.2646 5.5840 5.5840 5.5840 5.5840 5.6775 5.6775 6.0382 6.0382 12.1662 12.1662 12.2889 12.2889 12.2889 12.2889 k = 0.0100 0.0058 0.0041 ( 1459 PWs) bands (ev): -11.1969 -11.1969 0.8156 0.8156 0.8873 0.8873 0.8883 0.8890 4.2619 4.2645 4.2645 4.2672 5.5805 5.5805 5.5808 5.5862 5.6756 5.6756 6.0454 6.0454 12.1662 12.1662 12.2874 12.2874 12.2902 12.2903 k = 0.0200 0.0115 0.0082 ( 1459 PWs) bands (ev): -11.1959 -11.1959 0.8133 0.8133 0.8834 0.8834 0.8880 0.8894 4.2592 4.2641 4.2641 4.2698 5.5702 5.5702 5.5768 5.5875 5.6706 5.6706 6.0661 6.0661 12.1657 12.1657 12.2833 12.2833 12.2943 12.2944 k = 0.0300 0.0173 0.0122 ( 1459 PWs) bands (ev): -11.1941 -11.1941 0.8090 0.8090 0.8775 0.8775 0.8878 0.8898 4.2564 4.2636 4.2636 4.2722 5.5534 5.5534 5.5718 5.5878 5.6643 5.6643 6.0981 6.0981 12.1635 12.1635 12.2780 12.2780 12.3010 12.3011 k = 0.0400 0.0231 0.0163 ( 1459 PWs) bands (ev): -11.1916 -11.1916 0.8016 0.8016 0.8706 0.8706 0.8876 0.8903 4.2535 4.2628 4.2628 4.2746 5.5313 5.5313 5.5660 5.5873 5.6577 5.6577 6.1390 6.1390 12.1575 12.1575 12.2739 12.2739 12.3103 12.3104 k = 0.0500 0.0289 0.0204 ( 1459 PWs) bands (ev): -11.1883 -11.1883 0.7902 0.7902 0.8640 0.8640 0.8874 0.8908 4.2506 4.2617 4.2617 4.2769 5.5052 5.5052 5.5593 5.5858 5.6512 5.6512 6.1871 6.1871 12.1455 12.1455 12.2735 12.2735 12.3221 12.3223 k = 0.0600 0.0346 0.0245 ( 1459 PWs) bands (ev): -11.1844 -11.1844 0.7739 0.7739 0.8586 0.8586 0.8872 0.8912 4.2478 4.2605 4.2605 4.2791 5.4766 5.4766 5.5517 5.5833 5.6447 5.6447 6.2409 6.2409 12.1263 12.1263 12.2783 12.2783 12.3363 12.3365 k = 0.0700 0.0404 0.0286 ( 1462 PWs) bands (ev): -11.1798 -11.1798 0.7526 0.7526 0.8546 0.8546 0.8871 0.8917 4.2449 4.2591 4.2591 4.2813 5.4464 5.4464 5.5433 5.5800 5.6380 5.6380 6.2995 6.2995 12.1004 12.1004 12.2882 12.2882 12.3529 12.3531 k = 0.0800 0.0462 0.0327 ( 1459 PWs) bands (ev): -11.1746 -11.1746 0.7269 0.7269 0.8518 0.8518 0.8870 0.8923 4.2420 4.2576 4.2576 4.2834 5.4152 5.4152 5.5341 5.5757 5.6310 5.6310 6.3620 6.3620 12.0693 12.0693 12.3023 12.3023 12.3715 12.3717 k = 0.0900 0.0520 0.0367 ( 1459 PWs) bands (ev): -11.1687 -11.1687 0.6971 0.6971 0.8499 0.8499 0.8870 0.8928 4.2392 4.2559 4.2559 4.2854 5.3835 5.3835 5.5242 5.5706 5.6235 5.6235 6.4281 6.4281 12.0342 12.0342 12.3197 12.3197 12.3921 12.3922 k = 0.1000 0.0577 0.0408 ( 1459 PWs) bands (ev): -11.1622 -11.1622 0.6638 0.6638 0.8487 0.8487 0.8870 0.8934 4.2365 4.2540 4.2540 4.2875 5.3514 5.3514 5.5135 5.5647 5.6155 5.6155 6.4972 6.4972 11.9962 11.9962 12.3398 12.3398 12.4144 12.4144 k = 0.1100 0.0635 0.0449 ( 1459 PWs) bands (ev): -11.1550 -11.1550 0.6275 0.6275 0.8478 0.8478 0.8870 0.8939 4.2339 4.2521 4.2521 4.2895 5.3191 5.3191 5.5021 5.5579 5.6070 5.6070 6.5690 6.5690 11.9563 11.9563 12.3619 12.3619 12.4381 12.4382 k = 0.1200 0.0693 0.0490 ( 1456 PWs) bands (ev): -11.1473 -11.1473 0.5885 0.5885 0.8473 0.8473 0.8870 0.8945 4.2315 4.2502 4.2502 4.2915 5.2868 5.2868 5.4901 5.5503 5.5979 5.5979 6.6431 6.6431 11.9152 11.9152 12.3856 12.3856 12.4631 12.4632 k = 0.1300 0.0751 0.0531 ( 1456 PWs) bands (ev): -11.1390 -11.1390 0.5471 0.5471 0.8470 0.8470 0.8870 0.8950 4.2292 4.2482 4.2482 4.2935 5.2544 5.2544 5.4774 5.5419 5.5882 5.5882 6.7192 6.7192 11.8738 11.8738 12.4107 12.4107 12.4890 12.4891 k = 0.1400 0.0808 0.0572 ( 1453 PWs) bands (ev): -11.1302 -11.1302 0.5037 0.5037 0.8468 0.8468 0.8871 0.8956 4.2272 4.2463 4.2463 4.2957 5.2219 5.2219 5.4642 5.5328 5.5780 5.5780 6.7968 6.7968 11.8326 11.8326 12.4366 12.4366 12.5155 12.5158 k = 0.1500 0.0866 0.0612 ( 1453 PWs) bands (ev): -11.1209 -11.1209 0.4586 0.4586 0.8467 0.8467 0.8872 0.8961 4.2253 4.2442 4.2442 4.2978 5.1895 5.1895 5.4503 5.5229 5.5673 5.5673 6.8758 6.8758 11.7923 11.7923 12.4631 12.4631 12.5423 12.5427 k = 0.1600 0.0924 0.0653 ( 1453 PWs) bands (ev): -11.1111 -11.1111 0.4120 0.4120 0.8467 0.8467 0.8873 0.8966 4.2237 4.2422 4.2422 4.3000 5.1570 5.1570 5.4360 5.5123 5.5561 5.5561 6.9557 6.9557 11.7534 11.7534 12.4897 12.4897 12.5692 12.5697 k = 0.1700 0.0981 0.0694 ( 1453 PWs) bands (ev): -11.1009 -11.1009 0.3642 0.3642 0.8467 0.8467 0.8875 0.8971 4.2223 4.2402 4.2402 4.3022 5.1247 5.1247 5.4212 5.5011 5.5444 5.5444 7.0362 7.0362 11.7165 11.7165 12.5162 12.5162 12.5957 12.5963 k = 0.1800 0.1039 0.0735 ( 1471 PWs) bands (ev): -11.0903 -11.0903 0.3154 0.3154 0.8467 0.8467 0.8876 0.8975 4.2209 4.2380 4.2380 4.3043 5.0922 5.0922 5.4059 5.4891 5.5322 5.5322 7.1168 7.1168 11.6819 11.6819 12.5422 12.5422 12.6216 12.6223 k = 0.1900 0.1097 0.0776 ( 1465 PWs) bands (ev): -11.0793 -11.0793 0.2659 0.2659 0.8468 0.8468 0.8877 0.8980 4.2203 4.2363 4.2363 4.3068 5.0601 5.0601 5.3903 5.4766 5.5196 5.5196 7.1973 7.1973 11.6503 11.6503 12.5674 12.5674 12.6464 12.6473 k = 0.2000 0.1155 0.0816 ( 1465 PWs) bands (ev): -11.0680 -11.0680 0.2159 0.2159 0.8470 0.8470 0.8878 0.8984 4.2198 4.2346 4.2346 4.3094 5.0281 5.0281 5.3744 5.4636 5.5067 5.5067 7.2772 7.2772 11.6219 11.6219 12.5914 12.5914 12.6700 12.6709 k = 0.2100 0.1212 0.0857 ( 1471 PWs) bands (ev): -11.0564 -11.0564 0.1656 0.1656 0.8471 0.8471 0.8880 0.8987 4.2196 4.2328 4.2328 4.3119 4.9963 4.9963 5.3581 5.4500 5.4934 5.4934 7.3562 7.3562 11.5973 11.5973 12.6140 12.6140 12.6919 12.6930 k = 0.2200 0.1270 0.0898 ( 1471 PWs) bands (ev): -11.0446 -11.0446 0.1153 0.1153 0.8472 0.8472 0.8881 0.8990 4.2200 4.2313 4.2313 4.3148 4.9647 4.9647 5.3416 5.4359 5.4798 5.4798 7.4338 7.4338 11.5766 11.5766 12.6348 12.6348 12.7120 12.7131 k = 0.2300 0.1328 0.0939 ( 1474 PWs) bands (ev): -11.0326 -11.0326 0.0650 0.0650 0.8473 0.8473 0.8882 0.8993 4.2207 4.2300 4.2300 4.3178 4.9335 4.9335 5.3249 5.4214 5.4660 5.4660 7.5096 7.5096 11.5603 11.5603 12.6537 12.6537 12.7301 12.7312 k = 0.2400 0.1386 0.0980 ( 1468 PWs) bands (ev): -11.0204 -11.0204 0.0150 0.0150 0.8474 0.8474 0.8884 0.8995 4.2220 4.2289 4.2289 4.3211 4.9027 4.9027 5.3081 5.4065 5.4520 5.4520 7.5834 7.5834 11.5485 11.5485 12.6705 12.6705 12.7458 12.7469 k = 0.2500 0.1443 0.1021 ( 1468 PWs) bands (ev): -11.0082 -11.0082 -0.0346 -0.0346 0.8475 0.8475 0.8886 0.8997 4.2237 4.2278 4.2278 4.3244 4.8723 4.8723 5.2912 5.3912 5.4377 5.4377 7.6546 7.6546 11.5416 11.5416 12.6851 12.6851 12.7592 12.7603 k = 0.2600 0.1501 0.1061 ( 1471 PWs) bands (ev): -10.9958 -10.9958 -0.0835 -0.0835 0.8476 0.8476 0.8887 0.8998 4.2257 4.2269 4.2269 4.3279 4.8423 4.8423 5.2742 5.3756 5.4234 5.4234 7.7231 7.7231 11.5396 11.5396 12.6973 12.6973 12.7702 12.7712 k = 0.2700 0.1559 0.1102 ( 1459 PWs) bands (ev): -10.9835 -10.9835 -0.1316 -0.1316 0.8477 0.8477 0.8889 0.9000 4.2262 4.2262 4.2283 4.3316 4.8134 4.8134 5.2574 5.3598 5.4090 5.4090 7.7885 7.7885 11.5426 11.5426 12.7072 12.7072 12.7787 12.7797 k = 0.2800 0.1617 0.1143 ( 1459 PWs) bands (ev): -10.9712 -10.9712 -0.1788 -0.1788 0.8477 0.8477 0.8890 0.9000 4.2255 4.2255 4.2314 4.3354 4.7850 4.7850 5.2405 5.3436 5.3945 5.3945 7.8505 7.8505 11.5507 11.5507 12.7148 12.7148 12.7848 12.7857 k = 0.2900 0.1674 0.1184 ( 1459 PWs) bands (ev): -10.9590 -10.9590 -0.2249 -0.2249 0.8478 0.8478 0.8892 0.9000 4.2250 4.2250 4.2349 4.3393 4.7573 4.7573 5.2238 5.3273 5.3800 5.3800 7.9089 7.9089 11.5638 11.5638 12.7201 12.7201 12.7887 12.7894 k = 0.3000 0.1732 0.1225 ( 1471 PWs) bands (ev): -10.9470 -10.9470 -0.2698 -0.2698 0.8477 0.8477 0.8892 0.8999 4.2243 4.2243 4.2387 4.3432 4.7306 4.7306 5.2072 5.3107 5.3655 5.3655 7.9635 7.9635 11.5817 11.5817 12.7233 12.7233 12.7903 12.7910 k = 0.3100 0.1790 0.1266 ( 1471 PWs) bands (ev): -10.9351 -10.9351 -0.3134 -0.3134 0.8477 0.8477 0.8894 0.8998 4.2239 4.2239 4.2431 4.3473 4.7049 4.7049 5.1909 5.2941 5.3512 5.3512 8.0143 8.0143 11.6043 11.6043 12.7246 12.7246 12.7900 12.7905 k = 0.3200 0.1848 0.1306 ( 1471 PWs) bands (ev): -10.9235 -10.9235 -0.3554 -0.3554 0.8476 0.8476 0.8895 0.8996 4.2235 4.2235 4.2480 4.3514 4.6805 4.6805 5.1750 5.2774 5.3370 5.3370 8.0612 8.0612 11.6313 11.6313 12.7241 12.7241 12.7880 12.7883 k = 0.3300 0.1905 0.1347 ( 1477 PWs) bands (ev): -10.9122 -10.9122 -0.3959 -0.3959 0.8476 0.8476 0.8896 0.8994 4.2230 4.2230 4.2532 4.3555 4.6570 4.6570 5.1594 5.2607 5.3231 5.3231 8.1041 8.1041 11.6622 11.6622 12.7220 12.7220 12.7844 12.7846 k = 0.3400 0.1963 0.1388 ( 1477 PWs) bands (ev): -10.9012 -10.9012 -0.4347 -0.4347 0.8475 0.8475 0.8897 0.8992 4.2225 4.2225 4.2589 4.3596 4.6349 4.6349 5.1445 5.2441 5.3095 5.3095 8.1432 8.1432 11.6965 11.6965 12.7186 12.7186 12.7794 12.7795 k = 0.3500 0.2021 0.1429 ( 1465 PWs) bands (ev): -10.8906 -10.8906 -0.4716 -0.4716 0.8475 0.8475 0.8899 0.8990 4.2221 4.2221 4.2652 4.3638 4.6142 4.6142 5.1302 5.2278 5.2963 5.2963 8.1786 8.1786 11.7338 11.7338 12.7141 12.7141 12.7734 12.7735 k = 0.3600 0.2078 0.1470 ( 1471 PWs) bands (ev): -10.8805 -10.8805 -0.5067 -0.5067 0.8474 0.8474 0.8900 0.8987 4.2213 4.2213 4.2716 4.3676 4.5947 4.5947 5.1165 5.2115 5.2835 5.2835 8.2103 8.2103 11.7734 11.7734 12.7087 12.7087 12.7665 12.7666 k = 0.3700 0.2136 0.1511 ( 1471 PWs) bands (ev): -10.8708 -10.8708 -0.5398 -0.5398 0.8473 0.8473 0.8901 0.8984 4.2205 4.2205 4.2784 4.3712 4.5769 4.5769 5.1036 5.1955 5.2712 5.2712 8.2386 8.2386 11.8147 11.8147 12.7026 12.7026 12.7590 12.7592 k = 0.3800 0.2194 0.1551 ( 1471 PWs) bands (ev): -10.8616 -10.8616 -0.5707 -0.5707 0.8472 0.8472 0.8903 0.8980 4.2194 4.2194 4.2854 4.3745 4.5606 4.5606 5.0916 5.1797 5.2594 5.2594 8.2637 8.2637 11.8569 11.8569 12.6961 12.6961 12.7512 12.7515 k = 0.3900 0.2252 0.1592 ( 1471 PWs) bands (ev): -10.8530 -10.8530 -0.5995 -0.5995 0.8471 0.8471 0.8905 0.8977 4.2182 4.2182 4.2927 4.3775 4.5459 4.5459 5.0806 5.1644 5.2482 5.2482 8.2857 8.2857 11.8994 11.8994 12.6894 12.6894 12.7432 12.7435 k = 0.4000 0.2309 0.1633 ( 1480 PWs) bands (ev): -10.8450 -10.8450 -0.6260 -0.6260 0.8469 0.8469 0.8906 0.8973 4.2167 4.2167 4.3000 4.3798 4.5326 4.5326 5.0706 5.1495 5.2377 5.2377 8.3049 8.3049 11.9413 11.9413 12.6826 12.6826 12.7353 12.7356 k = 0.4100 0.2367 0.1674 ( 1486 PWs) bands (ev): -10.8377 -10.8377 -0.6503 -0.6503 0.8468 0.8468 0.8908 0.8969 4.2151 4.2151 4.3075 4.3817 4.5209 4.5209 5.0618 5.1352 5.2280 5.2280 8.3215 8.3215 11.9820 11.9820 12.6760 12.6760 12.7276 12.7280 k = 0.4200 0.2425 0.1715 ( 1486 PWs) bands (ev): -10.8310 -10.8310 -0.6721 -0.6721 0.8467 0.8467 0.8910 0.8964 4.2134 4.2134 4.3151 4.3831 4.5109 4.5109 5.0542 5.1215 5.2190 5.2190 8.3357 8.3357 12.0207 12.0207 12.6696 12.6696 12.7203 12.7207 k = 0.4300 0.2483 0.1755 ( 1486 PWs) bands (ev): -10.8251 -10.8251 -0.6915 -0.6915 0.8466 0.8466 0.8912 0.8960 4.2117 4.2117 4.3227 4.3839 4.5022 4.5022 5.0480 5.1086 5.2110 5.2110 8.3478 8.3478 12.0567 12.0567 12.6637 12.6637 12.7135 12.7139 k = 0.4400 0.2540 0.1796 ( 1486 PWs) bands (ev): -10.8198 -10.8198 -0.7085 -0.7085 0.8465 0.8465 0.8914 0.8956 4.2101 4.2101 4.3301 4.3839 4.4950 4.4950 5.0432 5.0964 5.2039 5.2039 8.3578 8.3578 12.0894 12.0894 12.6583 12.6583 12.7074 12.7078 k = 0.4500 0.2598 0.1837 ( 1486 PWs) bands (ev): -10.8154 -10.8154 -0.7229 -0.7229 0.8464 0.8464 0.8917 0.8952 4.2085 4.2085 4.3374 4.3832 4.4891 4.4891 5.0398 5.0851 5.1978 5.1978 8.3661 8.3661 12.1181 12.1181 12.6536 12.6536 12.7021 12.7024 k = 0.4600 0.2656 0.1878 ( 1486 PWs) bands (ev): -10.8117 -10.8117 -0.7347 -0.7347 0.8464 0.8464 0.8920 0.8948 4.2070 4.2070 4.3444 4.3817 4.4844 4.4844 5.0379 5.0748 5.1927 5.1927 8.3726 8.3726 12.1424 12.1424 12.6496 12.6496 12.6976 12.6979 k = 0.4700 0.2714 0.1919 ( 1477 PWs) bands (ev): -10.8088 -10.8088 -0.7439 -0.7439 0.8464 0.8464 0.8923 0.8944 4.2059 4.2059 4.3512 4.3796 4.4808 4.4808 5.0377 5.0658 5.1889 5.1889 8.3775 8.3775 12.1618 12.1618 12.6464 12.6464 12.6941 12.6943 k = 0.4800 0.2771 0.1960 ( 1476 PWs) bands (ev): -10.8067 -10.8067 -0.7505 -0.7505 0.8463 0.8463 0.8926 0.8940 4.2050 4.2050 4.3575 4.3766 4.4784 4.4784 5.0388 5.0578 5.1860 5.1860 8.3810 8.3810 12.1759 12.1759 12.6441 12.6441 12.6915 12.6916 k = 0.4900 0.2829 0.2000 ( 1476 PWs) bands (ev): -10.8055 -10.8055 -0.7545 -0.7545 0.8463 0.8463 0.8930 0.8937 4.2045 4.2045 4.3632 4.3728 4.4769 4.4769 5.0415 5.0510 5.1843 5.1843 8.3831 8.3831 12.1845 12.1845 12.6427 12.6427 12.6900 12.6900 k = 0.5000 0.2887 0.2041 ( 1476 PWs) bands (ev): -10.8050 -10.8050 -0.7558 -0.7558 0.8463 0.8463 0.8933 0.8933 4.2043 4.2043 4.3684 4.3684 4.4764 4.4764 5.0455 5.0455 5.1837 5.1837 8.3838 8.3838 12.1873 12.1873 12.6422 12.6422 12.6895 12.6895 k = 0.5000 0.2887 0.2041 ( 1476 PWs) bands (ev): -10.8050 -10.8050 -0.7558 -0.7558 0.8463 0.8463 0.8933 0.8933 4.2043 4.2043 4.3684 4.3684 4.4764 4.4764 5.0455 5.0455 5.1837 5.1837 8.3838 8.3838 12.1873 12.1873 12.6422 12.6422 12.6895 12.6895 k = 0.5036 0.2784 0.2100 ( 1476 PWs) bands (ev): -10.8049 -10.8048 -0.7555 -0.7547 0.8452 0.8458 0.8925 0.8925 4.2004 4.2077 4.3683 4.3683 4.4727 4.4796 5.0447 5.0447 5.1824 5.1836 8.3876 8.3878 12.1800 12.1837 12.6419 12.6459 12.6910 12.6911 k = 0.5071 0.2681 0.2158 ( 1476 PWs) bands (ev): -10.8044 -10.8042 -0.7538 -0.7522 0.8423 0.8434 0.8902 0.8903 4.1961 4.2106 4.3683 4.3683 4.4686 4.4823 5.0421 5.0423 5.1798 5.1820 8.3994 8.3998 12.1622 12.1693 12.6448 12.6528 12.6956 12.6960 k = 0.5107 0.2577 0.2216 ( 1480 PWs) bands (ev): -10.8036 -10.8032 -0.7507 -0.7483 0.8372 0.8389 0.8869 0.8870 4.1911 4.2130 4.3682 4.3683 4.4640 4.4846 5.0375 5.0385 5.1761 5.1788 8.4188 8.4195 12.1347 12.1448 12.6501 12.6620 12.7034 12.7047 k = 0.5143 0.2474 0.2275 ( 1480 PWs) bands (ev): -10.8023 -10.8018 -0.7462 -0.7430 0.8296 0.8318 0.8829 0.8832 4.1858 4.2149 4.3680 4.3682 4.4590 4.4864 5.0312 5.0333 5.1715 5.1743 8.4458 8.4467 12.0988 12.1113 12.6564 12.6722 12.7152 12.7176 k = 0.5179 0.2371 0.2333 ( 1482 PWs) bands (ev): -10.8008 -10.8001 -0.7403 -0.7363 0.8190 0.8216 0.8789 0.8794 4.1798 4.2165 4.3678 4.3682 4.4536 4.4878 5.0228 5.0268 5.1662 5.1684 8.4799 8.4812 12.0555 12.0698 12.6626 12.6815 12.7321 12.7354 k = 0.5214 0.2268 0.2391 ( 1480 PWs) bands (ev): -10.7988 -10.7980 -0.7331 -0.7282 0.8052 0.8081 0.8751 0.8760 4.1734 4.2176 4.3674 4.3682 4.4480 4.4888 5.0126 5.0192 5.1604 5.1613 8.5208 8.5225 12.0060 12.0218 12.6678 12.6889 12.7549 12.7585 k = 0.5250 0.2165 0.2449 ( 1480 PWs) bands (ev): -10.7965 -10.7956 -0.7245 -0.7188 0.7882 0.7913 0.8717 0.8730 4.1665 4.2183 4.3668 4.3682 4.4422 4.4893 5.0005 5.0106 5.1531 5.1542 8.5681 8.5702 11.9513 11.9681 12.6716 12.6943 12.7833 12.7868 k = 0.5286 0.2062 0.2508 ( 1484 PWs) bands (ev): -10.7939 -10.7929 -0.7147 -0.7080 0.7682 0.7715 0.8685 0.8702 4.1590 4.2186 4.3657 4.3681 4.4364 4.4895 4.9867 5.0009 5.1438 5.1477 8.6212 8.6238 11.8923 11.9100 12.6741 12.6981 12.8167 12.8200 k = 0.5321 0.1959 0.2566 ( 1486 PWs) bands (ev): -10.7910 -10.7899 -0.7035 -0.6960 0.7454 0.7490 0.8655 0.8676 4.1511 4.2186 4.3641 4.3682 4.4308 4.4893 4.9714 4.9904 5.1338 5.1410 8.6795 8.6827 11.8298 11.8482 12.6754 12.7007 12.8548 12.8580 k = 0.5357 0.1856 0.2624 ( 1481 PWs) bands (ev): -10.7878 -10.7865 -0.6912 -0.6828 0.7201 0.7242 0.8626 0.8651 4.1428 4.2182 4.3618 4.3682 4.4259 4.4889 4.9550 4.9794 5.1232 5.1341 8.7425 8.7464 11.7647 11.7836 12.6759 12.7024 12.8974 12.9004 k = 0.5393 0.1753 0.2683 ( 1481 PWs) bands (ev): -10.7843 -10.7829 -0.6777 -0.6683 0.6926 0.6971 0.8597 0.8626 4.1340 4.2174 4.3583 4.3682 4.4217 4.4880 4.9376 4.9677 5.1121 5.1270 8.8096 8.8142 11.6977 11.7169 12.6758 12.7038 12.9441 12.9470 k = 0.5429 0.1650 0.2741 ( 1481 PWs) bands (ev): -10.7806 -10.7791 -0.6631 -0.6527 0.6631 0.6680 0.8568 0.8601 4.1248 4.2162 4.3537 4.3683 4.4186 4.4868 4.9193 4.9557 5.1005 5.1196 8.8800 8.8854 11.6292 11.6487 12.6757 12.7051 12.9948 12.9977 k = 0.5464 0.1546 0.2799 ( 1480 PWs) bands (ev): -10.7766 -10.7750 -0.6474 -0.6360 0.6319 0.6373 0.8539 0.8574 4.1152 4.2147 4.3478 4.3684 4.4168 4.4854 4.9004 4.9434 5.0885 5.1120 8.9530 8.9592 11.5600 11.5798 12.6759 12.7068 13.0493 13.0521 k = 0.5500 0.1443 0.2858 ( 1481 PWs) bands (ev): -10.7724 -10.7707 -0.6308 -0.6183 0.5991 0.6052 0.8508 0.8547 4.1054 4.2128 4.3408 4.3686 4.4162 4.4837 4.8811 4.9309 5.0762 5.1042 9.0279 9.0350 11.4906 11.5105 12.6770 12.7095 13.1074 13.1102 k = 0.5536 0.1340 0.2916 ( 1481 PWs) bands (ev): -10.7681 -10.7663 -0.6133 -0.5997 0.5651 0.5719 0.8478 0.8519 4.0953 4.2105 4.3329 4.3687 4.4166 4.4816 4.8617 4.9185 5.0637 5.0961 9.1039 9.1120 11.4214 11.4415 12.6794 12.7136 13.1690 13.1717 k = 0.5571 0.1237 0.2974 ( 1485 PWs) bands (ev): -10.7635 -10.7616 -0.5950 -0.5802 0.5301 0.5377 0.8446 0.8490 4.0850 4.2077 4.3244 4.3689 4.4179 4.4793 4.8421 4.9062 5.0510 5.0876 9.1803 9.1892 11.3529 11.3732 12.6836 12.7196 13.2336 13.2364 k = 0.5607 0.1134 0.3033 ( 1485 PWs) bands (ev): -10.7589 -10.7569 -0.5761 -0.5601 0.4944 0.5029 0.8413 0.8459 4.0746 4.2045 4.3157 4.3692 4.4200 4.4767 4.8226 4.8942 5.0381 5.0790 9.2560 9.2659 11.2855 11.3061 12.6904 12.7282 13.3012 13.3039 k = 0.5643 0.1031 0.3091 ( 1482 PWs) bands (ev): -10.7541 -10.7521 -0.5567 -0.5393 0.4583 0.4677 0.8380 0.8428 4.0643 4.2009 4.3071 4.3697 4.4228 4.4739 4.8032 4.8826 5.0252 5.0702 9.3303 9.3411 11.2196 11.2405 12.7002 12.7399 13.3715 13.3741 k = 0.5679 0.0928 0.3149 ( 1480 PWs) bands (ev): -10.7493 -10.7472 -0.5370 -0.5181 0.4221 0.4326 0.8346 0.8396 4.0540 4.1968 4.2987 4.3702 4.4261 4.4708 4.7840 4.8716 5.0121 5.0611 9.4022 9.4139 11.1557 11.1768 12.7136 12.7551 13.4442 13.4467 k = 0.5714 0.0825 0.3208 ( 1480 PWs) bands (ev): -10.7445 -10.7422 -0.5171 -0.4967 0.3861 0.3979 0.8312 0.8363 4.0438 4.1920 4.2908 4.3708 4.4299 4.4673 4.7650 4.8610 4.9990 5.0519 9.4709 9.4833 11.0940 11.1155 12.7311 12.7746 13.5189 13.5214 k = 0.5750 0.0722 0.3266 ( 1484 PWs) bands (ev): -10.7396 -10.7373 -0.4973 -0.4753 0.3507 0.3638 0.8276 0.8329 4.0338 4.1867 4.2836 4.3715 4.4341 4.4635 4.7462 4.8511 4.9858 5.0424 9.5354 9.5484 11.0348 11.0567 12.7534 12.7987 13.5954 13.5977 k = 0.5786 0.0619 0.3324 ( 1484 PWs) bands (ev): -10.7348 -10.7324 -0.4779 -0.4542 0.3164 0.3309 0.8241 0.8294 4.0241 4.1809 4.2773 4.3724 4.4386 4.4593 4.7278 4.8420 4.9727 5.0328 9.5948 9.6082 10.9785 11.0009 12.7809 12.8278 13.6732 13.6754 k = 0.5821 0.0515 0.3383 ( 1487 PWs) bands (ev): -10.7300 -10.7276 -0.4592 -0.4337 0.2835 0.2996 0.8205 0.8259 4.0148 4.1746 4.2719 4.3734 4.4435 4.4548 4.7097 4.8336 4.9595 5.0230 9.6483 9.6620 10.9253 10.9482 12.8138 12.8624 13.7520 13.7541 k = 0.5857 0.0412 0.3441 ( 1487 PWs) bands (ev): -10.7253 -10.7229 -0.4416 -0.4142 0.2527 0.2704 0.8169 0.8224 4.0060 4.1680 4.2674 4.3746 4.4488 4.4500 4.6920 4.8261 4.9463 5.0131 9.6953 9.7089 10.8754 10.8990 12.8525 12.9025 13.8315 13.8334 k = 0.5893 0.0309 0.3499 ( 1482 PWs) bands (ev): -10.7208 -10.7183 -0.4257 -0.3964 0.2245 0.2439 0.8133 0.8188 3.9979 4.1613 4.2639 4.3760 4.4448 4.4543 4.6748 4.8195 4.9333 5.0032 9.7352 9.7485 10.8290 10.8532 12.8969 12.9481 13.9110 13.9127 k = 0.5929 0.0206 0.3558 ( 1484 PWs) bands (ev): -10.7164 -10.7139 -0.4118 -0.3807 0.1996 0.2206 0.8096 0.8152 3.9903 4.1546 4.2612 4.3776 4.4393 4.4600 4.6579 4.8137 4.9204 4.9933 9.7675 9.7804 10.7861 10.8110 12.9469 12.9990 13.9901 13.9916 k = 0.5964 0.0103 0.3616 ( 1488 PWs) bands (ev): -10.7122 -10.7097 -0.4005 -0.3678 0.1788 0.2013 0.8060 0.8116 3.9834 4.1481 4.2593 4.3792 4.4334 4.4659 4.6415 4.8088 4.9075 4.9833 9.7923 9.8044 10.7466 10.7722 13.0019 13.0547 14.0684 14.0696 k = 0.6000-0.0000 0.3674 ( 1492 PWs) bands (ev): -10.7083 -10.7057 -0.3923 -0.3584 0.1628 0.1863 0.8025 0.8080 3.9773 4.1419 4.2580 4.3809 4.4274 4.4718 4.6256 4.8048 4.8948 4.9733 9.8096 9.8208 10.7104 10.7366 13.0611 13.1144 14.1453 14.1463 k = 0.6036-0.0103 0.3733 ( 1496 PWs) bands (ev): -10.7046 -10.7021 -0.3876 -0.3529 0.1522 0.1763 0.7989 0.8044 3.9721 4.1363 4.2574 4.3824 4.4213 4.4777 4.6104 4.8017 4.8823 4.9634 9.8197 9.8299 10.6772 10.7039 13.1235 13.1768 14.2202 14.2209 k = 0.6071-0.0206 0.3791 ( 1494 PWs) bands (ev): -10.7012 -10.6987 -0.3866 -0.3518 0.1474 0.1715 0.7955 0.8009 3.9679 4.1314 4.2575 4.3836 4.4157 4.4835 4.5962 4.7996 4.8701 4.9537 9.8233 9.8323 10.6466 10.6736 13.1876 13.2407 14.2926 14.2930 k = 0.6107-0.0309 0.3849 ( 1490 PWs) bands (ev): -10.6982 -10.6956 -0.3892 -0.3550 0.1484 0.1719 0.7921 0.7974 3.9646 4.1272 4.2581 4.3838 4.4112 4.4889 4.5831 4.7984 4.8583 4.9442 9.8209 9.8288 10.6181 10.6452 13.2516 13.3042 14.3620 14.3620 k = 0.6143-0.0412 0.3908 ( 1488 PWs) bands (ev): -10.6955 -10.6930 -0.3952 -0.3620 0.1548 0.1772 0.7888 0.7940 3.9624 4.1239 4.2591 4.3818 4.4087 4.4934 4.5717 4.7981 4.8468 4.9348 9.8135 9.8204 10.5913 10.6183 13.3134 13.3651 14.4274 14.4278 k = 0.6179-0.0515 0.3966 ( 1490 PWs) bands (ev): -10.6932 -10.6907 -0.4041 -0.3724 0.1660 0.1869 0.7856 0.7907 3.9612 4.1213 4.2606 4.3774 4.4088 4.4962 4.5627 4.7985 4.8356 4.9257 9.8019 9.8077 10.5656 10.5924 13.3707 13.4213 14.4888 14.4895 k = 0.6214-0.0619 0.4024 ( 1484 PWs) bands (ev): -10.6914 -10.6889 -0.4152 -0.3852 0.1814 0.2005 0.7826 0.7875 3.9612 4.1198 4.2625 4.3713 4.4108 4.4966 4.5572 4.7996 4.8251 4.9170 9.7868 9.7916 10.5406 10.5671 13.4212 13.4703 14.5458 14.5467 k = 0.6250-0.0722 0.4082 ( 1480 PWs) bands (ev): -10.6900 -10.6875 -0.4279 -0.3997 0.2001 0.2173 0.7796 0.7844 3.9623 4.1190 4.2648 4.3642 4.4140 4.4939 4.5559 4.8010 4.8156 4.9085 9.7690 9.7728 10.5161 10.5420 13.4627 13.5103 14.5979 14.5991 k = 0.6250-0.0722 0.4082 ( 1480 PWs) bands (ev): -10.6900 -10.6875 -0.4279 -0.3997 0.2001 0.2173 0.7796 0.7844 3.9623 4.1190 4.2648 4.3642 4.4140 4.4939 4.5559 4.8010 4.8156 4.9085 9.7690 9.7728 10.5161 10.5420 13.4627 13.5103 14.5979 14.5991 k = 0.6190-0.0687 0.4180 ( 1483 PWs) bands (ev): -10.6899 -10.6874 -0.4273 -0.3991 0.1998 0.2171 0.7787 0.7835 3.9624 4.1190 4.2641 4.3641 4.4135 4.4935 4.5560 4.7992 4.8157 4.9104 9.7727 9.7766 10.5164 10.5422 13.4588 13.5064 14.5741 14.5893 k = 0.6131-0.0653 0.4277 ( 1483 PWs) bands (ev): -10.6898 -10.6873 -0.4254 -0.3971 0.1990 0.2165 0.7762 0.7812 3.9630 4.1189 4.2619 4.3640 4.4120 4.4927 4.5565 4.7938 4.8164 4.9157 9.7840 9.7879 10.5171 10.5430 13.4473 13.4946 14.5225 14.5496 k = 0.6071-0.0619 0.4374 ( 1481 PWs) bands (ev): -10.6895 -10.6870 -0.4223 -0.3937 0.1976 0.2154 0.7721 0.7773 3.9639 4.1186 4.2586 4.3638 4.4095 4.4913 4.5573 4.7855 4.8182 4.9232 9.8025 9.8065 10.5184 10.5443 13.4282 13.4753 14.4538 14.4889 k = 0.6012-0.0584 0.4471 ( 1481 PWs) bands (ev): -10.6891 -10.6866 -0.4181 -0.3891 0.1956 0.2139 0.7664 0.7719 3.9651 4.1181 4.2542 4.3635 4.4059 4.4894 4.5585 4.7753 4.8208 4.9320 9.8282 9.8323 10.5201 10.5460 13.4022 13.4488 14.3758 14.4161 k = 0.5952-0.0550 0.4568 ( 1488 PWs) bands (ev): -10.6887 -10.6861 -0.4127 -0.3831 0.1928 0.2118 0.7594 0.7653 3.9666 4.1172 4.2489 4.3630 4.4012 4.4873 4.5600 4.7639 4.8241 4.9412 9.8606 9.8648 10.5223 10.5482 13.3696 13.4157 14.2935 14.3371 k = 0.5893-0.0515 0.4666 ( 1484 PWs) bands (ev): -10.6881 -10.6856 -0.4061 -0.3759 0.1894 0.2091 0.7512 0.7575 3.9686 4.1160 4.2433 4.3625 4.3955 4.4851 4.5620 4.7521 4.8280 4.9505 9.8994 9.9036 10.5249 10.5508 13.3312 13.3767 14.2096 14.2554 k = 0.5833-0.0481 0.4763 ( 1488 PWs) bands (ev): -10.6875 -10.6849 -0.3985 -0.3675 0.1851 0.2058 0.7420 0.7487 3.9707 4.1140 4.2376 4.3617 4.3888 4.4828 4.5643 4.7403 4.8321 4.9595 9.9438 9.9482 10.5279 10.5538 13.2879 13.3328 14.1261 14.1731 k = 0.5774-0.0447 0.4860 ( 1486 PWs) bands (ev): -10.6868 -10.6842 -0.3898 -0.3579 0.1799 0.2017 0.7321 0.7393 3.9733 4.1112 4.2323 4.3606 4.3813 4.4806 4.5670 4.7288 4.8364 4.9680 9.9933 9.9980 10.5313 10.5572 13.2406 13.2849 14.0438 14.0915 k = 0.5714-0.0412 0.4957 ( 1487 PWs) bands (ev): -10.6861 -10.6834 -0.3802 -0.3471 0.1737 0.1968 0.7217 0.7293 3.9761 4.1074 4.2277 4.3591 4.3732 4.4786 4.5700 4.7176 4.8407 4.9758 10.0470 10.0523 10.5350 10.5608 13.1905 13.2345 13.9634 14.0113 k = 0.5655-0.0378 0.5055 ( 1486 PWs) bands (ev): -10.6853 -10.6826 -0.3698 -0.3354 0.1664 0.1911 0.7110 0.7191 3.9792 4.1025 4.2241 4.3566 4.3654 4.4769 4.5732 4.7070 4.8448 4.9830 10.1039 10.1100 10.5390 10.5647 13.1388 13.1827 13.8854 13.9332 k = 0.5595-0.0344 0.5152 ( 1486 PWs) bands (ev): -10.6845 -10.6818 -0.3587 -0.3227 0.1579 0.1844 0.7005 0.7090 3.9825 4.0965 4.2216 4.3510 4.3602 4.4755 4.5766 4.6970 4.8486 4.9893 10.1628 10.1703 10.5432 10.5687 13.0868 13.1311 13.8100 13.8575 k = 0.5536-0.0309 0.5249 ( 1486 PWs) bands (ev): -10.6836 -10.6809 -0.3470 -0.3092 0.1483 0.1768 0.6902 0.6992 3.9860 4.0897 4.2203 4.3427 4.3576 4.4742 4.5802 4.6876 4.8522 4.9949 10.2226 10.2319 10.5478 10.5729 13.0360 13.0812 13.7374 13.7845 k = 0.5476-0.0275 0.5346 ( 1484 PWs) bands (ev): -10.6828 -10.6800 -0.3349 -0.2951 0.1376 0.1683 0.6806 0.6899 3.9897 4.0821 4.2200 4.3338 4.3556 4.4731 4.5838 4.6789 4.8555 4.9998 10.2817 10.2934 10.5527 10.5771 12.9879 13.0344 13.6680 13.7144 k = 0.5417-0.0241 0.5443 ( 1487 PWs) bands (ev): -10.6820 -10.6792 -0.3227 -0.2806 0.1259 0.1592 0.6718 0.6814 3.9935 4.0740 4.2204 4.3251 4.3538 4.4722 4.5875 4.6708 4.8582 5.0038 10.3384 10.3531 10.5580 10.5814 12.9439 12.9923 13.6019 13.6477 k = 0.5357-0.0206 0.5541 ( 1480 PWs) bands (ev): -10.6812 -10.6784 -0.3106 -0.2659 0.1135 0.1495 0.6640 0.6739 3.9976 4.0659 4.2216 4.3171 4.3522 4.4715 4.5913 4.6636 4.8607 5.0073 10.3908 10.4094 10.5640 10.5859 12.9056 12.9563 13.5397 13.5849 k = 0.5298-0.0172 0.5638 ( 1480 PWs) bands (ev): -10.6805 -10.6777 -0.2990 -0.2514 0.1007 0.1397 0.6573 0.6675 4.0017 4.0578 4.2229 4.3100 4.3505 4.4708 4.5950 4.6570 4.8627 5.0100 10.4366 10.4600 10.5714 10.5908 12.8743 12.9275 13.4820 13.5265 k = 0.5238-0.0137 0.5735 ( 1476 PWs) bands (ev): -10.6799 -10.6770 -0.2884 -0.2377 0.0880 0.1303 0.6519 0.6623 4.0058 4.0502 4.2243 4.3041 4.3490 4.4703 4.5985 4.6512 4.8643 5.0121 10.4733 10.5025 10.5809 10.5966 12.8508 12.9068 13.4298 13.4736 k = 0.5179-0.0103 0.5832 ( 1472 PWs) bands (ev): -10.6794 -10.6765 -0.2791 -0.2253 0.0764 0.1217 0.6477 0.6583 4.0099 4.0432 4.2256 4.2996 4.3477 4.4700 4.6016 4.6464 4.8655 5.0137 10.4992 10.5343 10.5929 10.6041 12.8355 12.8941 13.3846 13.4276 k = 0.5119-0.0069 0.5929 ( 1478 PWs) bands (ev): -10.6790 -10.6761 -0.2719 -0.2154 0.0666 0.1147 0.6448 0.6555 4.0137 4.0370 4.2264 4.2964 4.3464 4.4695 4.6042 4.6425 4.8662 5.0146 10.5147 10.5537 10.6058 10.6131 12.8277 12.8885 13.3484 13.3905 k = 0.5060-0.0034 0.6027 ( 1480 PWs) bands (ev): -10.6787 -10.6758 -0.2672 -0.2087 0.0599 0.1101 0.6431 0.6538 4.0168 4.0323 4.2268 4.2948 4.3456 4.4693 4.6058 4.6401 4.8667 5.0151 10.5225 10.5627 10.6157 10.6212 12.8255 12.8878 13.3241 13.3655 k = 0.5000-0.0000 0.6124 ( 1480 PWs) bands (ev): -10.6786 -10.6757 -0.2656 -0.2063 0.0575 0.1084 0.6426 0.6533 4.0182 4.0304 4.2269 4.2943 4.3453 4.4692 4.6064 4.6392 4.8668 5.0153 10.5247 10.5652 10.6193 10.6245 12.8256 12.8884 13.3152 13.3563 k = 0.5000-0.0000 0.6124 ( 1480 PWs) bands (ev): -10.6786 -10.6757 -0.2656 -0.2063 0.0575 0.1084 0.6426 0.6533 4.0182 4.0304 4.2269 4.2943 4.3453 4.4692 4.6064 4.6392 4.8668 5.0153 10.5247 10.5652 10.6193 10.6245 12.8256 12.8884 13.3152 13.3563 k = 0.5000 0.0070 0.6024 ( 1480 PWs) bands (ev): -10.6788 -10.6759 -0.2658 -0.2065 0.0574 0.1083 0.6434 0.6542 4.0157 4.0336 4.2267 4.2949 4.3458 4.4694 4.6053 4.6409 4.8670 5.0155 10.5225 10.5628 10.6205 10.6258 12.8123 12.8744 13.3319 13.3738 k = 0.5000 0.0141 0.5925 ( 1476 PWs) bands (ev): -10.6794 -10.6765 -0.2664 -0.2071 0.0571 0.1080 0.6461 0.6567 4.0113 4.0400 4.2264 4.2965 4.3472 4.4701 4.6027 4.6452 4.8676 5.0162 10.5158 10.5556 10.6240 10.6296 12.7771 12.8376 13.3772 13.4209 k = 0.5000 0.0211 0.5825 ( 1474 PWs) bands (ev): -10.6803 -10.6774 -0.2675 -0.2084 0.0570 0.1077 0.6504 0.6609 4.0069 4.0475 4.2259 4.2989 4.3496 4.4711 4.5994 4.6513 4.8685 5.0172 10.5045 10.5437 10.6298 10.6359 12.7295 12.7882 13.4416 13.4871 k = 0.5000 0.0282 0.5725 ( 1472 PWs) bands (ev): -10.6817 -10.6788 -0.2694 -0.2107 0.0576 0.1078 0.6562 0.6666 4.0031 4.0557 4.2255 4.3019 4.3529 4.4724 4.5962 4.6586 4.8697 5.0187 10.4886 10.5269 10.6380 10.6444 12.6770 12.7340 13.5174 13.5643 k = 0.5000 0.0352 0.5626 ( 1478 PWs) bands (ev): -10.6834 -10.6805 -0.2724 -0.2144 0.0593 0.1087 0.6632 0.6736 4.0000 4.0642 4.2252 4.3051 4.3571 4.4738 4.5935 4.6666 4.8713 5.0204 10.4678 10.5052 10.6486 10.6553 12.6243 12.6796 13.5995 13.6473 k = 0.5000 0.0422 0.5526 ( 1478 PWs) bands (ev): -10.6854 -10.6826 -0.2767 -0.2199 0.0628 0.1109 0.6714 0.6816 3.9977 4.0731 4.2253 4.3085 4.3623 4.4752 4.5919 4.6755 4.8733 5.0226 10.4420 10.4784 10.6616 10.6687 12.5741 12.6278 13.6841 13.7327 k = 0.5000 0.0493 0.5427 ( 1480 PWs) bands (ev): -10.6878 -10.6850 -0.2826 -0.2276 0.0687 0.1150 0.6805 0.6905 3.9962 4.0822 4.2259 4.3119 4.3682 4.4762 4.5916 4.6849 4.8757 5.0252 10.4111 10.4463 10.6771 10.6845 12.5280 12.5802 13.7687 13.8177 k = 0.5000 0.0563 0.5327 ( 1482 PWs) bands (ev): -10.6906 -10.6877 -0.2903 -0.2376 0.0774 0.1213 0.6902 0.7001 3.9955 4.0914 4.2270 4.3153 4.3748 4.4768 4.5930 4.6950 4.8785 5.0281 10.3749 10.4088 10.6951 10.7028 12.4872 12.5377 13.8505 13.8997 k = 0.5000 0.0634 0.5228 ( 1482 PWs) bands (ev): -10.6936 -10.6908 -0.3000 -0.2500 0.0891 0.1302 0.7004 0.7101 3.9957 4.1007 4.2287 4.3186 4.3818 4.4767 4.5962 4.7058 4.8819 5.0314 10.3335 10.3659 10.7156 10.7237 12.4522 12.5010 13.9267 13.9758 k = 0.5000 0.0704 0.5128 ( 1482 PWs) bands (ev): -10.6969 -10.6941 -0.3117 -0.2647 0.1038 0.1419 0.7109 0.7204 3.9967 4.1099 4.2310 4.3217 4.3892 4.4758 4.6013 4.7171 4.8857 5.0350 10.2867 10.3176 10.7387 10.7472 12.4232 12.4703 13.9942 14.0428 k = 0.5000 0.0774 0.5028 ( 1484 PWs) bands (ev): -10.7005 -10.6978 -0.3253 -0.2815 0.1214 0.1563 0.7214 0.7308 3.9986 4.1190 4.2339 4.3248 4.3968 4.4742 4.6084 4.7291 4.8900 5.0388 10.2349 10.2641 10.7645 10.7735 12.4005 12.4458 14.0493 14.0971 k = 0.5000 0.0845 0.4929 ( 1490 PWs) bands (ev): -10.7044 -10.7016 -0.3406 -0.3000 0.1417 0.1735 0.7320 0.7411 4.0012 4.1279 4.2374 4.3276 4.4043 4.4717 4.6173 4.7416 4.8948 5.0430 10.1781 10.2056 10.7929 10.8024 12.3838 12.4273 14.0884 14.1346 k = 0.5000 0.0915 0.4829 ( 1492 PWs) bands (ev): -10.7084 -10.7057 -0.3575 -0.3199 0.1646 0.1934 0.7424 0.7514 4.0046 4.1366 4.2416 4.3305 4.4118 4.4687 4.6280 4.7548 4.9002 5.0474 10.1168 10.1426 10.8241 10.8341 12.3729 12.4147 14.1082 14.1521 k = 0.5000 0.0986 0.4730 ( 1492 PWs) bands (ev): -10.7127 -10.7100 -0.3757 -0.3409 0.1897 0.2157 0.7526 0.7613 4.0088 4.1450 4.2464 4.3332 4.4190 4.4653 4.6403 4.7685 4.9063 5.0521 10.0512 10.0753 10.8580 10.8685 12.3674 12.4075 14.1068 14.1476 k = 0.5000 0.1056 0.4630 ( 1492 PWs) bands (ev): -10.7171 -10.7145 -0.3949 -0.3628 0.2168 0.2402 0.7624 0.7710 4.0137 4.1530 4.2518 4.3359 4.4259 4.4616 4.6539 4.7826 4.9131 5.0570 9.9818 10.0041 10.8947 10.9058 12.3669 12.4054 14.0842 14.1215 k = 0.5000 0.1127 0.4531 ( 1492 PWs) bands (ev): -10.7217 -10.7191 -0.4150 -0.3853 0.2457 0.2667 0.7719 0.7803 4.0193 4.1607 4.2578 4.3385 4.4321 4.4580 4.6687 4.7971 4.9207 5.0620 9.9090 9.9297 10.9342 10.9458 12.3709 12.4079 14.0424 14.0762 k = 0.5000 0.1197 0.4431 ( 1492 PWs) bands (ev): -10.7263 -10.7239 -0.4356 -0.4082 0.2760 0.2949 0.7810 0.7891 4.0255 4.1679 4.2644 4.3410 4.4373 4.4550 4.6846 4.8117 4.9290 5.0673 9.8333 9.8524 10.9764 10.9885 12.3788 12.4145 13.9849 14.0154 k = 0.5000 0.1267 0.4331 ( 1486 PWs) bands (ev): -10.7311 -10.7287 -0.4565 -0.4312 0.3076 0.3245 0.7897 0.7975 4.0324 4.1746 4.2717 4.3435 4.4400 4.4540 4.7015 4.8264 4.9383 5.0728 9.7551 9.7727 11.0212 11.0340 12.3902 12.4246 13.9155 13.9431 k = 0.5000 0.1338 0.4232 ( 1486 PWs) bands (ev): -10.7359 -10.7336 -0.4776 -0.4542 0.3402 0.3554 0.7978 0.8054 4.0397 4.1808 4.2794 4.3458 4.4392 4.4561 4.7192 4.8410 4.9485 5.0783 9.6751 9.6912 11.0687 11.0821 12.4045 12.4378 13.8377 13.8630 k = 0.5000 0.1408 0.4132 ( 1488 PWs) bands (ev): -10.7408 -10.7385 -0.4987 -0.4770 0.3736 0.3873 0.8054 0.8128 4.0475 4.1864 4.2876 4.3480 4.4362 4.4599 4.7375 4.8553 4.9595 5.0839 9.5935 9.6083 11.1188 11.1328 12.4212 12.4535 13.7546 13.7781 k = 0.5000 0.1479 0.4033 ( 1486 PWs) bands (ev): -10.7457 -10.7434 -0.5195 -0.4996 0.4076 0.4198 0.8126 0.8197 4.0557 4.1916 4.2961 4.3501 4.4328 4.4641 4.7564 4.8694 4.9715 5.0895 9.5109 9.5244 11.1713 11.1859 12.4398 12.4712 13.6687 13.6908 k = 0.5000 0.1549 0.3933 ( 1484 PWs) bands (ev): -10.7505 -10.7483 -0.5401 -0.5216 0.4418 0.4528 0.8193 0.8261 4.0642 4.1963 4.3049 4.3521 4.4293 4.4681 4.7758 4.8830 4.9843 5.0952 9.4279 9.4401 11.2261 11.2412 12.4598 12.4904 13.5818 13.6029 k = 0.5000 0.1619 0.3834 ( 1484 PWs) bands (ev): -10.7553 -10.7532 -0.5602 -0.5431 0.4762 0.4860 0.8256 0.8320 4.0730 4.2004 4.3138 4.3540 4.4260 4.4718 4.7956 4.8961 4.9979 5.1009 9.3447 9.3557 11.2830 11.2987 12.4807 12.5107 13.4955 13.5159 k = 0.5000 0.1690 0.3734 ( 1482 PWs) bands (ev): -10.7600 -10.7580 -0.5797 -0.5640 0.5103 0.5192 0.8313 0.8374 4.0821 4.2041 4.3227 4.3558 4.4231 4.4752 4.8157 4.9087 5.0122 5.1067 9.2620 9.2719 11.3418 11.3581 12.5020 12.5315 13.4109 13.4308 k = 0.5000 0.1760 0.3634 ( 1482 PWs) bands (ev): -10.7645 -10.7626 -0.5986 -0.5840 0.5441 0.5520 0.8367 0.8424 4.0912 4.2073 4.3313 4.3575 4.4207 4.4782 4.8360 4.9210 5.0268 5.1123 9.1801 9.1890 11.4024 11.4191 12.5234 12.5524 13.3289 13.3484 k = 0.5000 0.1831 0.3535 ( 1488 PWs) bands (ev): -10.7690 -10.7672 -0.6167 -0.6033 0.5772 0.5844 0.8416 0.8469 4.1003 4.2100 4.3393 4.3590 4.4189 4.4807 4.8562 4.9328 5.0417 5.1179 9.0996 9.1075 11.4643 11.4814 12.5443 12.5731 13.2501 13.2695 k = 0.5000 0.1901 0.3435 ( 1480 PWs) bands (ev): -10.7733 -10.7716 -0.6339 -0.6216 0.6095 0.6159 0.8462 0.8511 4.1095 4.2125 4.3468 4.3605 4.4181 4.4831 4.8765 4.9444 5.0567 5.1235 9.0209 9.0278 11.5273 11.5447 12.5644 12.5930 13.1752 13.1945 k = 0.5000 0.1971 0.3336 ( 1480 PWs) bands (ev): -10.7773 -10.7758 -0.6502 -0.6390 0.6406 0.6464 0.8504 0.8549 4.1185 4.2145 4.3532 4.3618 4.4184 4.4851 4.8964 4.9556 5.0715 5.1289 8.9446 8.9506 11.5909 11.6087 12.5833 12.6118 13.1045 13.1238 k = 0.5000 0.2042 0.3236 ( 1482 PWs) bands (ev): -10.7812 -10.7797 -0.6655 -0.6554 0.6703 0.6756 0.8543 0.8584 4.1274 4.2160 4.3584 4.3629 4.4199 4.4866 4.9159 4.9664 5.0860 5.1343 8.8710 8.8763 11.6548 11.6728 12.6007 12.6291 13.0383 13.0577 k = 0.5000 0.2112 0.3137 ( 1484 PWs) bands (ev): -10.7849 -10.7835 -0.6798 -0.6706 0.6985 0.7033 0.8579 0.8616 4.1360 4.2172 4.3623 4.3640 4.4227 4.4878 4.9348 4.9768 5.1001 5.1396 8.8008 8.8053 11.7185 11.7365 12.6161 12.6445 12.9770 12.9966 k = 0.5000 0.2183 0.3037 ( 1484 PWs) bands (ev): -10.7883 -10.7870 -0.6930 -0.6847 0.7248 0.7291 0.8614 0.8646 4.1444 4.2180 4.3649 4.3650 4.4268 4.4887 4.9528 4.9869 5.1134 5.1448 8.7344 8.7382 11.7814 11.7993 12.6293 12.6578 12.9208 12.9406 k = 0.5000 0.2253 0.2937 ( 1488 PWs) bands (ev): -10.7914 -10.7903 -0.7050 -0.6976 0.7490 0.7530 0.8647 0.8675 4.1524 4.2185 4.3657 4.3665 4.4316 4.4892 4.9698 4.9964 5.1259 5.1499 8.6724 8.6755 11.8429 11.8606 12.6401 12.6687 12.8699 12.8900 k = 0.5000 0.2323 0.2838 ( 1482 PWs) bands (ev): -10.7942 -10.7932 -0.7158 -0.7093 0.7709 0.7745 0.8681 0.8703 4.1601 4.2186 4.3664 4.3675 4.4371 4.4895 4.9855 5.0055 5.1376 5.1552 8.6151 8.6177 11.9022 11.9195 12.6482 12.6768 12.8245 12.8449 k = 0.5000 0.2394 0.2738 ( 1480 PWs) bands (ev): -10.7968 -10.7959 -0.7254 -0.7198 0.7902 0.7935 0.8715 0.8733 4.1673 4.2182 4.3670 4.3680 4.4428 4.4893 4.9997 5.0138 5.1482 5.1603 8.5632 8.5653 11.9586 11.9752 12.6535 12.6818 12.7851 12.8055 k = 0.5000 0.2464 0.2639 ( 1480 PWs) bands (ev): -10.7990 -10.7982 -0.7337 -0.7289 0.8066 0.8095 0.8751 0.8764 4.1740 4.2175 4.3674 4.3682 4.4485 4.4887 5.0121 5.0215 5.1573 5.1654 8.5171 8.5187 12.0113 12.0268 12.6559 12.6834 12.7521 12.7718 k = 0.5000 0.2535 0.2539 ( 1480 PWs) bands (ev): -10.8009 -10.8002 -0.7408 -0.7368 0.8199 0.8225 0.8790 0.8798 4.1803 4.2164 4.3678 4.3683 4.4540 4.4877 5.0226 5.0283 5.1651 5.1704 8.4773 8.4785 12.0591 12.0733 12.6556 12.6807 12.7266 12.7442 k = 0.5000 0.2605 0.2440 ( 1478 PWs) bands (ev): -10.8024 -10.8019 -0.7465 -0.7433 0.8302 0.8323 0.8831 0.8835 4.1861 4.2149 4.3680 4.3683 4.4593 4.4863 5.0311 5.0341 5.1713 5.1751 8.4440 8.4450 12.1011 12.1135 12.6530 12.6729 12.7100 12.7226 k = 0.5000 0.2676 0.2340 ( 1480 PWs) bands (ev): -10.8036 -10.8032 -0.7508 -0.7485 0.8375 0.8392 0.8870 0.8872 4.1914 4.2129 4.3682 4.3683 4.4642 4.4845 5.0376 5.0389 5.1762 5.1791 8.4178 8.4185 12.1361 12.1461 12.6489 12.6623 12.7005 12.7069 k = 0.5000 0.2746 0.2240 ( 1476 PWs) bands (ev): -10.8045 -10.8042 -0.7539 -0.7523 0.8424 0.8435 0.8903 0.8904 4.1962 4.2105 4.3683 4.3683 4.4687 4.4823 5.0421 5.0425 5.1799 5.1820 8.3989 8.3993 12.1628 12.1699 12.6446 12.6527 12.6946 12.6967 k = 0.5000 0.2816 0.2141 ( 1476 PWs) bands (ev): -10.8049 -10.8048 -0.7555 -0.7547 0.8452 0.8458 0.8925 0.8925 4.2005 4.2076 4.3683 4.3683 4.4728 4.4796 5.0447 5.0447 5.1824 5.1836 8.3875 8.3877 12.1802 12.1839 12.6419 12.6458 12.6909 12.6911 k = 0.5000 0.2887 0.2041 ( 1476 PWs) bands (ev): -10.8050 -10.8050 -0.7558 -0.7558 0.8463 0.8463 0.8933 0.8933 4.2043 4.2043 4.3684 4.3684 4.4764 4.4764 5.0455 5.0455 5.1837 5.1837 8.3838 8.3838 12.1873 12.1873 12.6422 12.6422 12.6895 12.6895 k = 0.5000 0.2887 0.2041 ( 1476 PWs) bands (ev): -10.8050 -10.8050 -0.7558 -0.7558 0.8463 0.8463 0.8933 0.8933 4.2043 4.2043 4.3684 4.3684 4.4764 4.4764 5.0455 5.0455 5.1837 5.1837 8.3838 8.3838 12.1873 12.1873 12.6422 12.6422 12.6895 12.6895 k = 0.4964 0.2866 0.2158 ( 1476 PWs) bands (ev): -10.8049 -10.8048 -0.7555 -0.7547 0.8452 0.8458 0.8925 0.8925 4.2004 4.2077 4.3683 4.3683 4.4727 4.4796 5.0447 5.0447 5.1824 5.1836 8.3876 8.3878 12.1800 12.1837 12.6419 12.6459 12.6910 12.6911 k = 0.4929 0.2846 0.2275 ( 1476 PWs) bands (ev): -10.8044 -10.8042 -0.7538 -0.7522 0.8423 0.8434 0.8902 0.8903 4.1961 4.2106 4.3683 4.3683 4.4686 4.4823 5.0421 5.0423 5.1798 5.1820 8.3994 8.3998 12.1622 12.1693 12.6448 12.6528 12.6956 12.6960 k = 0.4893 0.2825 0.2391 ( 1480 PWs) bands (ev): -10.8036 -10.8032 -0.7507 -0.7483 0.8372 0.8389 0.8869 0.8870 4.1911 4.2130 4.3682 4.3683 4.4640 4.4846 5.0375 5.0385 5.1761 5.1788 8.4188 8.4195 12.1347 12.1448 12.6501 12.6620 12.7034 12.7047 k = 0.4857 0.2804 0.2508 ( 1480 PWs) bands (ev): -10.8023 -10.8018 -0.7462 -0.7430 0.8297 0.8318 0.8829 0.8832 4.1858 4.2149 4.3680 4.3682 4.4590 4.4864 5.0312 5.0333 5.1715 5.1743 8.4458 8.4467 12.0988 12.1113 12.6564 12.6722 12.7152 12.7176 k = 0.4821 0.2784 0.2624 ( 1482 PWs) bands (ev): -10.8008 -10.8001 -0.7403 -0.7363 0.8190 0.8216 0.8789 0.8794 4.1798 4.2165 4.3678 4.3682 4.4536 4.4878 5.0228 5.0268 5.1662 5.1684 8.4799 8.4812 12.0555 12.0698 12.6626 12.6815 12.7321 12.7354 k = 0.4786 0.2763 0.2741 ( 1480 PWs) bands (ev): -10.7988 -10.7980 -0.7331 -0.7282 0.8052 0.8081 0.8751 0.8760 4.1734 4.2176 4.3674 4.3682 4.4480 4.4888 5.0126 5.0192 5.1604 5.1613 8.5208 8.5225 12.0060 12.0218 12.6678 12.6889 12.7549 12.7585 k = 0.4750 0.2742 0.2858 ( 1480 PWs) bands (ev): -10.7965 -10.7956 -0.7245 -0.7188 0.7882 0.7913 0.8717 0.8730 4.1665 4.2183 4.3668 4.3682 4.4422 4.4893 5.0005 5.0106 5.1531 5.1542 8.5681 8.5702 11.9513 11.9681 12.6716 12.6943 12.7833 12.7868 k = 0.4714 0.2722 0.2974 ( 1484 PWs) bands (ev): -10.7939 -10.7929 -0.7147 -0.7080 0.7682 0.7715 0.8685 0.8702 4.1590 4.2186 4.3657 4.3681 4.4364 4.4895 4.9867 5.0009 5.1438 5.1477 8.6212 8.6238 11.8923 11.9100 12.6741 12.6981 12.8167 12.8200 k = 0.4679 0.2701 0.3091 ( 1486 PWs) bands (ev): -10.7910 -10.7899 -0.7035 -0.6960 0.7454 0.7490 0.8655 0.8676 4.1511 4.2186 4.3641 4.3682 4.4308 4.4893 4.9714 4.9904 5.1338 5.1410 8.6795 8.6827 11.8298 11.8482 12.6754 12.7007 12.8548 12.8580 k = 0.4643 0.2681 0.3208 ( 1481 PWs) bands (ev): -10.7878 -10.7865 -0.6912 -0.6828 0.7201 0.7242 0.8626 0.8651 4.1428 4.2182 4.3618 4.3682 4.4259 4.4889 4.9550 4.9794 5.1232 5.1341 8.7425 8.7464 11.7647 11.7836 12.6759 12.7024 12.8974 12.9004 k = 0.4607 0.2660 0.3324 ( 1481 PWs) bands (ev): -10.7843 -10.7829 -0.6777 -0.6683 0.6926 0.6971 0.8597 0.8626 4.1340 4.2174 4.3583 4.3682 4.4217 4.4880 4.9376 4.9677 5.1121 5.1270 8.8096 8.8142 11.6977 11.7169 12.6758 12.7038 12.9441 12.9470 k = 0.4571 0.2639 0.3441 ( 1481 PWs) bands (ev): -10.7806 -10.7791 -0.6631 -0.6527 0.6631 0.6680 0.8568 0.8601 4.1248 4.2162 4.3537 4.3683 4.4186 4.4868 4.9193 4.9557 5.1005 5.1196 8.8800 8.8854 11.6292 11.6487 12.6757 12.7051 12.9948 12.9977 k = 0.4536 0.2619 0.3558 ( 1480 PWs) bands (ev): -10.7766 -10.7750 -0.6474 -0.6360 0.6319 0.6373 0.8539 0.8574 4.1152 4.2147 4.3478 4.3684 4.4168 4.4854 4.9004 4.9434 5.0885 5.1120 8.9530 8.9592 11.5600 11.5798 12.6759 12.7068 13.0493 13.0521 k = 0.4500 0.2598 0.3674 ( 1481 PWs) bands (ev): -10.7724 -10.7707 -0.6308 -0.6183 0.5991 0.6052 0.8508 0.8547 4.1054 4.2128 4.3408 4.3686 4.4162 4.4837 4.8811 4.9309 5.0762 5.1042 9.0279 9.0350 11.4906 11.5105 12.6770 12.7095 13.1074 13.1102 k = 0.4464 0.2577 0.3791 ( 1481 PWs) bands (ev): -10.7681 -10.7663 -0.6133 -0.5997 0.5651 0.5719 0.8478 0.8519 4.0953 4.2105 4.3329 4.3687 4.4166 4.4816 4.8617 4.9185 5.0637 5.0961 9.1039 9.1120 11.4214 11.4415 12.6794 12.7136 13.1690 13.1717 k = 0.4429 0.2557 0.3908 ( 1485 PWs) bands (ev): -10.7635 -10.7616 -0.5950 -0.5802 0.5301 0.5377 0.8446 0.8490 4.0850 4.2077 4.3244 4.3689 4.4179 4.4793 4.8421 4.9062 5.0510 5.0876 9.1803 9.1892 11.3529 11.3732 12.6836 12.7196 13.2336 13.2364 k = 0.4393 0.2536 0.4024 ( 1485 PWs) bands (ev): -10.7589 -10.7569 -0.5761 -0.5601 0.4944 0.5029 0.8413 0.8459 4.0746 4.2045 4.3157 4.3692 4.4200 4.4767 4.8226 4.8942 5.0381 5.0790 9.2560 9.2659 11.2855 11.3061 12.6904 12.7282 13.3012 13.3039 k = 0.4357 0.2516 0.4141 ( 1482 PWs) bands (ev): -10.7541 -10.7521 -0.5567 -0.5393 0.4583 0.4677 0.8380 0.8428 4.0643 4.2009 4.3071 4.3697 4.4228 4.4739 4.8032 4.8826 5.0252 5.0702 9.3303 9.3411 11.2196 11.2405 12.7002 12.7399 13.3715 13.3741 k = 0.4321 0.2495 0.4257 ( 1480 PWs) bands (ev): -10.7493 -10.7472 -0.5370 -0.5181 0.4221 0.4326 0.8346 0.8396 4.0540 4.1968 4.2987 4.3702 4.4261 4.4708 4.7840 4.8716 5.0121 5.0611 9.4022 9.4139 11.1557 11.1768 12.7136 12.7551 13.4442 13.4467 k = 0.4286 0.2474 0.4374 ( 1480 PWs) bands (ev): -10.7445 -10.7422 -0.5171 -0.4967 0.3861 0.3979 0.8312 0.8363 4.0438 4.1920 4.2908 4.3708 4.4299 4.4673 4.7650 4.8610 4.9990 5.0519 9.4709 9.4833 11.0940 11.1155 12.7311 12.7746 13.5189 13.5214 k = 0.4250 0.2454 0.4491 ( 1484 PWs) bands (ev): -10.7396 -10.7373 -0.4973 -0.4753 0.3507 0.3638 0.8276 0.8329 4.0338 4.1867 4.2836 4.3715 4.4341 4.4635 4.7462 4.8511 4.9858 5.0424 9.5354 9.5484 11.0348 11.0567 12.7534 12.7987 13.5954 13.5977 k = 0.4214 0.2433 0.4607 ( 1484 PWs) bands (ev): -10.7348 -10.7324 -0.4779 -0.4542 0.3164 0.3309 0.8241 0.8294 4.0241 4.1809 4.2773 4.3724 4.4386 4.4593 4.7278 4.8420 4.9727 5.0328 9.5948 9.6082 10.9785 11.0009 12.7809 12.8278 13.6732 13.6754 k = 0.4179 0.2412 0.4724 ( 1487 PWs) bands (ev): -10.7300 -10.7276 -0.4592 -0.4337 0.2835 0.2996 0.8205 0.8259 4.0148 4.1746 4.2719 4.3734 4.4435 4.4548 4.7097 4.8336 4.9595 5.0230 9.6483 9.6620 10.9253 10.9482 12.8138 12.8624 13.7520 13.7541 k = 0.4143 0.2392 0.4841 ( 1487 PWs) bands (ev): -10.7253 -10.7229 -0.4416 -0.4142 0.2527 0.2704 0.8169 0.8224 4.0060 4.1680 4.2674 4.3746 4.4488 4.4500 4.6920 4.8261 4.9463 5.0131 9.6953 9.7089 10.8754 10.8990 12.8525 12.9025 13.8315 13.8334 k = 0.4107 0.2371 0.4957 ( 1482 PWs) bands (ev): -10.7208 -10.7183 -0.4257 -0.3964 0.2245 0.2439 0.8133 0.8188 3.9979 4.1613 4.2639 4.3760 4.4448 4.4543 4.6748 4.8195 4.9333 5.0032 9.7352 9.7485 10.8290 10.8532 12.8969 12.9481 13.9110 13.9127 k = 0.4071 0.2351 0.5074 ( 1484 PWs) bands (ev): -10.7164 -10.7139 -0.4118 -0.3807 0.1996 0.2206 0.8096 0.8152 3.9903 4.1546 4.2612 4.3776 4.4393 4.4600 4.6579 4.8137 4.9204 4.9933 9.7675 9.7804 10.7861 10.8110 12.9469 12.9990 13.9901 13.9916 k = 0.4036 0.2330 0.5191 ( 1488 PWs) bands (ev): -10.7122 -10.7097 -0.4005 -0.3678 0.1788 0.2013 0.8060 0.8116 3.9834 4.1481 4.2593 4.3792 4.4334 4.4659 4.6415 4.8088 4.9075 4.9833 9.7923 9.8044 10.7466 10.7722 13.0019 13.0547 14.0684 14.0696 k = 0.4000 0.2309 0.5307 ( 1492 PWs) bands (ev): -10.7083 -10.7057 -0.3923 -0.3584 0.1628 0.1863 0.8025 0.8080 3.9773 4.1419 4.2580 4.3809 4.4274 4.4718 4.6256 4.8048 4.8948 4.9733 9.8096 9.8208 10.7104 10.7366 13.0611 13.1144 14.1453 14.1463 k = 0.3964 0.2289 0.5424 ( 1496 PWs) bands (ev): -10.7046 -10.7021 -0.3876 -0.3529 0.1522 0.1763 0.7989 0.8044 3.9721 4.1363 4.2574 4.3824 4.4213 4.4777 4.6104 4.8017 4.8823 4.9634 9.8197 9.8299 10.6772 10.7039 13.1235 13.1768 14.2202 14.2209 k = 0.3929 0.2268 0.5541 ( 1494 PWs) bands (ev): -10.7012 -10.6987 -0.3866 -0.3518 0.1474 0.1715 0.7955 0.8009 3.9679 4.1314 4.2575 4.3836 4.4157 4.4835 4.5962 4.7996 4.8701 4.9537 9.8233 9.8323 10.6466 10.6736 13.1876 13.2407 14.2926 14.2930 k = 0.3893 0.2248 0.5657 ( 1490 PWs) bands (ev): -10.6982 -10.6956 -0.3892 -0.3550 0.1484 0.1719 0.7921 0.7974 3.9646 4.1272 4.2581 4.3838 4.4112 4.4889 4.5831 4.7984 4.8583 4.9442 9.8209 9.8288 10.6181 10.6452 13.2516 13.3042 14.3620 14.3620 k = 0.3857 0.2227 0.5774 ( 1488 PWs) bands (ev): -10.6955 -10.6930 -0.3952 -0.3620 0.1548 0.1772 0.7888 0.7940 3.9624 4.1239 4.2591 4.3818 4.4087 4.4934 4.5717 4.7981 4.8468 4.9348 9.8135 9.8204 10.5913 10.6183 13.3134 13.3651 14.4274 14.4278 k = 0.3821 0.2206 0.5890 ( 1490 PWs) bands (ev): -10.6932 -10.6907 -0.4041 -0.3724 0.1660 0.1869 0.7856 0.7907 3.9612 4.1213 4.2606 4.3774 4.4088 4.4962 4.5627 4.7985 4.8356 4.9257 9.8019 9.8077 10.5656 10.5924 13.3707 13.4213 14.4888 14.4895 k = 0.3786 0.2186 0.6007 ( 1484 PWs) bands (ev): -10.6914 -10.6889 -0.4152 -0.3852 0.1814 0.2005 0.7826 0.7875 3.9612 4.1198 4.2625 4.3713 4.4108 4.4966 4.5572 4.7996 4.8251 4.9170 9.7868 9.7916 10.5406 10.5671 13.4212 13.4703 14.5458 14.5467 k = 0.3750 0.2165 0.6124 ( 1480 PWs) bands (ev): -10.6900 -10.6875 -0.4279 -0.3997 0.2001 0.2173 0.7796 0.7844 3.9623 4.1190 4.2648 4.3642 4.4140 4.4939 4.5559 4.8010 4.8156 4.9085 9.7690 9.7728 10.5161 10.5420 13.4627 13.5103 14.5979 14.5991 k = 0.6250-0.0722 0.4082 ( 1480 PWs) bands (ev): -10.6900 -10.6875 -0.4279 -0.3997 0.2001 0.2173 0.7796 0.7844 3.9623 4.1190 4.2648 4.3642 4.4140 4.4939 4.5559 4.8010 4.8156 4.9085 9.7690 9.7728 10.5161 10.5420 13.4627 13.5103 14.5979 14.5991 k = 0.6190-0.0825 0.4082 ( 1480 PWs) bands (ev): -10.6881 -10.6857 -0.4501 -0.4249 0.2341 0.2485 0.7749 0.7793 3.9654 4.1187 4.2691 4.3521 4.4200 4.4872 4.5566 4.7987 4.8052 4.8950 9.7359 9.7384 10.4747 10.4995 13.5210 13.5657 14.6819 14.6832 k = 0.6131-0.0928 0.4082 ( 1480 PWs) bands (ev): -10.6866 -10.6842 -0.4723 -0.4497 0.2689 0.2808 0.7702 0.7744 3.9698 4.1189 4.2738 4.3404 4.4261 4.4811 4.5568 4.7857 4.8052 4.8819 9.7005 9.7015 10.4321 10.4555 13.5744 13.6160 14.7678 14.7694 k = 0.6071-0.1031 0.4082 ( 1480 PWs) bands (ev): -10.6852 -10.6829 -0.4943 -0.4738 0.3042 0.3140 0.7658 0.7696 3.9752 4.1195 4.2789 4.3291 4.4320 4.4757 4.5565 4.7722 4.8055 4.8692 9.6626 9.6628 10.3885 10.4106 13.6235 13.6618 14.8557 14.8575 k = 0.6012-0.1134 0.4082 ( 1488 PWs) bands (ev): -10.6841 -10.6819 -0.5158 -0.4973 0.3395 0.3475 0.7614 0.7650 3.9817 4.1203 4.2844 4.3183 4.4379 4.4708 4.5557 4.7591 4.8051 4.8568 9.6218 9.6233 10.3445 10.3653 13.6689 13.7038 14.9452 14.9472 k = 0.5952-0.1237 0.4082 ( 1492 PWs) bands (ev): -10.6831 -10.6810 -0.5366 -0.5199 0.3747 0.3811 0.7574 0.7606 3.9892 4.1214 4.2904 4.3082 4.4437 4.4666 4.5544 4.7465 4.8038 4.8449 9.5795 9.5820 10.3008 10.3202 13.7112 13.7428 15.0364 15.0385 k = 0.5893-0.1340 0.4082 ( 1492 PWs) bands (ev): -10.6823 -10.6803 -0.5566 -0.5416 0.4093 0.4145 0.7535 0.7565 3.9978 4.1225 4.2970 4.2988 4.4494 4.4630 4.5530 4.7346 4.8017 4.8332 9.5359 9.5394 10.2580 10.2759 13.7510 13.7794 15.1288 15.1310 k = 0.5833-0.1443 0.4082 ( 1492 PWs) bands (ev): -10.6817 -10.6798 -0.5757 -0.5622 0.4432 0.4473 0.7499 0.7526 4.0071 4.1236 4.2902 4.3041 4.4548 4.4599 4.5515 4.7233 4.7987 4.8220 9.4913 9.4957 10.2166 10.2331 13.7889 13.8142 15.2223 15.2246 k = 0.5774-0.1546 0.4082 ( 1494 PWs) bands (ev): -10.6812 -10.6794 -0.5938 -0.5816 0.4760 0.4791 0.7467 0.7489 4.0171 4.1245 4.2824 4.3116 4.4571 4.4599 4.5502 4.7128 4.7948 4.8110 9.4461 9.4512 10.1772 10.1924 13.8252 13.8475 15.3165 15.3188 k = 0.5714-0.1650 0.4082 ( 1492 PWs) bands (ev): -10.6808 -10.6791 -0.6108 -0.5999 0.5074 0.5098 0.7437 0.7457 4.0278 4.1253 4.2756 4.3196 4.4546 4.4648 4.5492 4.7030 4.7898 4.8003 9.4009 9.4066 10.1401 10.1540 13.8600 13.8796 15.4109 15.4133 k = 0.5655-0.1753 0.4082 ( 1496 PWs) bands (ev): -10.6805 -10.6789 -0.6267 -0.6169 0.5371 0.5390 0.7412 0.7427 4.0386 4.1257 4.2699 4.3276 4.4521 4.4691 4.5489 4.6941 4.7838 4.7898 9.3562 9.3622 10.1058 10.1184 13.8934 13.9105 15.5050 15.5076 k = 0.5595-0.1856 0.4082 ( 1486 PWs) bands (ev): -10.6802 -10.6788 -0.6413 -0.6326 0.5649 0.5664 0.7391 0.7403 4.0498 4.1261 4.2655 4.3355 4.4498 4.4731 4.5499 4.6861 4.7771 4.7798 9.3125 9.3188 10.0745 10.0858 13.9252 13.9401 15.5982 15.6009 k = 0.5536-0.1959 0.4082 ( 1486 PWs) bands (ev): -10.6801 -10.6787 -0.6546 -0.6469 0.5904 0.5916 0.7375 0.7383 4.0607 4.1261 4.2625 4.3427 4.4475 4.4764 4.5519 4.6791 4.7693 4.7699 9.2706 9.2769 10.0462 10.0563 13.9554 13.9682 15.6898 15.6927 k = 0.5476-0.2062 0.4082 ( 1484 PWs) bands (ev): -10.6799 -10.6788 -0.6666 -0.6599 0.6133 0.6144 0.7365 0.7370 4.0713 4.1259 4.2611 4.3485 4.4457 4.4789 4.5555 4.6730 4.7603 4.7607 9.2310 9.2372 10.0211 10.0300 13.9837 13.9945 15.7786 15.7819 k = 0.5417-0.2165 0.4082 ( 1484 PWs) bands (ev): -10.6799 -10.6788 -0.6773 -0.6715 0.6333 0.6344 0.7364 0.7364 4.0810 4.1255 4.2615 4.3523 4.4448 4.4807 4.5607 4.6680 4.7511 4.7514 9.1945 9.2003 9.9991 10.0069 14.0097 14.0187 15.8635 15.8672 k = 0.5357-0.2268 0.4082 ( 1488 PWs) bands (ev): -10.6798 -10.6789 -0.6865 -0.6816 0.6502 0.6513 0.7368 0.7371 4.0897 4.1248 4.2637 4.3535 4.4451 4.4815 4.5675 4.6637 4.7416 4.7422 9.1615 9.1668 9.9803 9.9869 14.0332 14.0406 15.9430 15.9473 k = 0.5298-0.2371 0.4082 ( 1488 PWs) bands (ev): -10.6797 -10.6790 -0.6943 -0.6903 0.6636 0.6648 0.7382 0.7388 4.0973 4.1241 4.2680 4.3517 4.4469 4.4814 4.5759 4.6602 4.7317 4.7338 9.1327 9.1374 9.9646 9.9701 14.0538 14.0597 16.0149 16.0201 k = 0.5238-0.2474 0.4082 ( 1488 PWs) bands (ev): -10.6797 -10.6791 -0.7007 -0.6975 0.6736 0.6748 0.7405 0.7414 4.1036 4.1233 4.2741 4.3471 4.4501 4.4804 4.5856 4.6568 4.7223 4.7261 9.1086 9.1125 9.9520 9.9563 14.0712 14.0758 16.0769 16.0834 k = 0.5179-0.2577 0.4082 ( 1492 PWs) bands (ev): -10.6797 -10.6792 -0.7056 -0.7032 0.6806 0.6816 0.7435 0.7443 4.1086 4.1223 4.2819 4.3401 4.4542 4.4784 4.5964 4.6528 4.7141 4.7190 9.0895 9.0926 9.9423 9.9455 14.0851 14.0885 16.1266 16.1341 k = 0.5119-0.2681 0.4082 ( 1500 PWs) bands (ev): -10.6796 -10.6793 -0.7090 -0.7074 0.6850 0.6857 0.7463 0.7470 4.1124 4.1210 4.2909 4.3314 4.4588 4.4756 4.6077 4.6474 4.7082 4.7130 9.0758 9.0779 9.9356 9.9377 14.0954 14.0976 16.1623 16.1695 k = 0.5060-0.2784 0.4082 ( 1500 PWs) bands (ev): -10.6796 -10.6794 -0.7108 -0.7101 0.6875 0.6878 0.7485 0.7488 4.1154 4.1195 4.3009 4.3216 4.4635 4.4721 4.6192 4.6398 4.7054 4.7084 9.0677 9.0688 9.9317 9.9328 14.1019 14.1030 16.1842 16.1886 k = 0.5000-0.2887 0.4082 ( 1476 PWs) bands (ev): -10.6795 -10.6795 -0.7112 -0.7112 0.6884 0.6884 0.7494 0.7494 4.1178 4.1178 4.3116 4.3116 4.4684 4.4684 4.6304 4.6304 4.7060 4.7060 9.0654 9.0654 9.9308 9.9308 14.1044 14.1044 16.1930 16.1930 Writing output data file CuCl.save init_run : 2.46s CPU 13.05s WALL ( 1 calls) electrons : 117.95s CPU 121.66s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.30s CPU 1.34s WALL ( 1 calls) Called by electrons: c_bands : 117.94s CPU 121.35s WALL ( 1 calls) v_of_rho : 0.09s CPU 0.69s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.09s CPU 0.37s WALL ( 1 calls) newd : 0.28s CPU 0.61s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.04s WALL ( 382 calls) cegterg : 86.71s CPU 87.33s WALL ( 415 calls) Called by sum_band: Called by *egterg: h_psi : 44.61s CPU 47.87s WALL ( 6408 calls) s_psi : 4.33s CPU 4.85s WALL ( 6408 calls) g_psi : 0.04s CPU 0.11s WALL ( 5611 calls) cdiaghg : 26.55s CPU 25.91s WALL ( 5993 calls) cegterg:over : 8.42s CPU 6.82s WALL ( 5611 calls) cegterg:upda : 0.38s CPU 0.99s WALL ( 5611 calls) cegterg:last : 0.39s CPU 0.82s WALL ( 1419 calls) Called by h_psi: h_psi:vloc : 35.85s CPU 38.58s WALL ( 6408 calls) h_psi:vnl : 8.72s CPU 9.18s WALL ( 6408 calls) add_vuspsi : 1.75s CPU 3.20s WALL ( 6408 calls) General routines calbec : 6.96s CPU 5.90s WALL ( 6408 calls) fft : 0.37s CPU 1.25s WALL ( 19 calls) ffts : 0.01s CPU 0.05s WALL ( 4 calls) fftw : 34.43s CPU 36.69s WALL ( 451288 calls) interpolate : 0.10s CPU 0.18s WALL ( 4 calls) davcio : 0.04s CPU 0.82s WALL ( 764 calls) Parallel routines fft_scatter : 28.25s CPU 30.16s WALL ( 451311 calls) PWSCF : 2m27.84s CPU 3m38.90s WALL This run was terminated on: 21:15:27 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=