Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:36:51 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./MgSe.save/ file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 23 7 973 451 75 Max 40 24 8 975 469 79 Sum 1417 859 253 35053 16625 2733 bravais-lattice index = 14 lattice parameter (alat) = 7.2838 a.u. unit-cell volume = 273.2531 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.283834 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) Mg 10.00 24.30500 Mg( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 385 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025974 k( 2) = ( 0.0086207 -0.0049772 0.0070388), wk = 0.0025974 k( 3) = ( 0.0172414 -0.0099543 0.0140775), wk = 0.0025974 k( 4) = ( 0.0258621 -0.0149315 0.0211163), wk = 0.0025974 k( 5) = ( 0.0344828 -0.0199086 0.0281551), wk = 0.0025974 k( 6) = ( 0.0431035 -0.0248858 0.0351938), wk = 0.0025974 k( 7) = ( 0.0517241 -0.0298629 0.0422326), wk = 0.0025974 k( 8) = ( 0.0603448 -0.0348401 0.0492713), wk = 0.0025974 k( 9) = ( 0.0689655 -0.0398173 0.0563101), wk = 0.0025974 k( 10) = ( 0.0775862 -0.0447944 0.0633489), wk = 0.0025974 k( 11) = ( 0.0862069 -0.0497716 0.0703876), wk = 0.0025974 k( 12) = ( 0.0948276 -0.0547487 0.0774264), wk = 0.0025974 k( 13) = ( 0.1034483 -0.0597259 0.0844652), wk = 0.0025974 k( 14) = ( 0.1120690 -0.0647030 0.0915039), wk = 0.0025974 k( 15) = ( 0.1206897 -0.0696802 0.0985427), wk = 0.0025974 k( 16) = ( 0.1293103 -0.0746574 0.1055815), wk = 0.0025974 k( 17) = ( 0.1379310 -0.0796345 0.1126202), wk = 0.0025974 k( 18) = ( 0.1465517 -0.0846117 0.1196590), wk = 0.0025974 k( 19) = ( 0.1551724 -0.0895888 0.1266977), wk = 0.0025974 k( 20) = ( 0.1637931 -0.0945660 0.1337365), wk = 0.0025974 k( 21) = ( 0.1724138 -0.0995431 0.1407753), wk = 0.0025974 k( 22) = ( 0.1810345 -0.1045203 0.1478140), wk = 0.0025974 k( 23) = ( 0.1896552 -0.1094975 0.1548528), wk = 0.0025974 k( 24) = ( 0.1982759 -0.1144746 0.1618916), wk = 0.0025974 k( 25) = ( 0.2068966 -0.1194518 0.1689303), wk = 0.0025974 k( 26) = ( 0.2155172 -0.1244289 0.1759691), wk = 0.0025974 k( 27) = ( 0.2241379 -0.1294061 0.1830079), wk = 0.0025974 k( 28) = ( 0.2327586 -0.1343833 0.1900466), wk = 0.0025974 k( 29) = ( 0.2413793 -0.1393604 0.1970854), wk = 0.0025974 k( 30) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0025974 k( 31) = ( 0.2586207 -0.1493147 0.2111629), wk = 0.0025974 k( 32) = ( 0.2672414 -0.1542919 0.2182017), wk = 0.0025974 k( 33) = ( 0.2758621 -0.1592690 0.2252404), wk = 0.0025974 k( 34) = ( 0.2844828 -0.1642462 0.2322792), wk = 0.0025974 k( 35) = ( 0.2931034 -0.1692234 0.2393180), wk = 0.0025974 k( 36) = ( 0.3017241 -0.1742005 0.2463567), wk = 0.0025974 k( 37) = ( 0.3103448 -0.1791777 0.2533955), wk = 0.0025974 k( 38) = ( 0.3189655 -0.1841548 0.2604343), wk = 0.0025974 k( 39) = ( 0.3275862 -0.1891320 0.2674730), wk = 0.0025974 k( 40) = ( 0.3362069 -0.1941091 0.2745118), wk = 0.0025974 k( 41) = ( 0.3448276 -0.1990863 0.2815505), wk = 0.0025974 k( 42) = ( 0.3534483 -0.2040635 0.2885893), wk = 0.0025974 k( 43) = ( 0.3620690 -0.2090406 0.2956281), wk = 0.0025974 k( 44) = ( 0.3706897 -0.2140178 0.3026668), wk = 0.0025974 k( 45) = ( 0.3793103 -0.2189949 0.3097056), wk = 0.0025974 k( 46) = ( 0.3879310 -0.2239721 0.3167444), wk = 0.0025974 k( 47) = ( 0.3965517 -0.2289492 0.3237831), wk = 0.0025974 k( 48) = ( 0.4051724 -0.2339264 0.3308219), wk = 0.0025974 k( 49) = ( 0.4137931 -0.2389036 0.3378607), wk = 0.0025974 k( 50) = ( 0.4224138 -0.2438807 0.3448994), wk = 0.0025974 k( 51) = ( 0.4310345 -0.2488579 0.3519382), wk = 0.0025974 k( 52) = ( 0.4396552 -0.2538350 0.3589769), wk = 0.0025974 k( 53) = ( 0.4482759 -0.2588122 0.3660157), wk = 0.0025974 k( 54) = ( 0.4568966 -0.2637893 0.3730545), wk = 0.0025974 k( 55) = ( 0.4655172 -0.2687665 0.3800932), wk = 0.0025974 k( 56) = ( 0.4741379 -0.2737437 0.3871320), wk = 0.0025974 k( 57) = ( 0.4827586 -0.2787208 0.3941708), wk = 0.0025974 k( 58) = ( 0.4913793 -0.2836980 0.4012095), wk = 0.0025974 k( 59) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0025974 k( 60) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0025974 k( 61) = ( 0.5000000 -0.2787208 0.4152871), wk = 0.0025974 k( 62) = ( 0.5000000 -0.2687665 0.4223258), wk = 0.0025974 k( 63) = ( 0.5000000 -0.2588122 0.4293646), wk = 0.0025974 k( 64) = ( 0.5000000 -0.2488579 0.4364033), wk = 0.0025974 k( 65) = ( 0.5000000 -0.2389036 0.4434421), wk = 0.0025974 k( 66) = ( 0.5000000 -0.2289492 0.4504809), wk = 0.0025974 k( 67) = ( 0.5000000 -0.2189949 0.4575196), wk = 0.0025974 k( 68) = ( 0.5000000 -0.2090406 0.4645584), wk = 0.0025974 k( 69) = ( 0.5000000 -0.1990863 0.4715972), wk = 0.0025974 k( 70) = ( 0.5000000 -0.1891320 0.4786359), wk = 0.0025974 k( 71) = ( 0.5000000 -0.1791777 0.4856747), wk = 0.0025974 k( 72) = ( 0.5000000 -0.1692233 0.4927135), wk = 0.0025974 k( 73) = ( 0.5000000 -0.1592690 0.4997522), wk = 0.0025974 k( 74) = ( 0.5000000 -0.1493147 0.5067910), wk = 0.0025974 k( 75) = ( 0.5000000 -0.1393604 0.5138297), wk = 0.0025974 k( 76) = ( 0.5000000 -0.1294061 0.5208685), wk = 0.0025974 k( 77) = ( 0.5000000 -0.1194518 0.5279073), wk = 0.0025974 k( 78) = ( 0.5000000 -0.1094975 0.5349460), wk = 0.0025974 k( 79) = ( 0.5000000 -0.0995432 0.5419848), wk = 0.0025974 k( 80) = ( 0.5000000 -0.0895888 0.5490236), wk = 0.0025974 k( 81) = ( 0.5000000 -0.0796345 0.5560623), wk = 0.0025974 k( 82) = ( 0.5000000 -0.0696802 0.5631011), wk = 0.0025974 k( 83) = ( 0.5000000 -0.0597259 0.5701399), wk = 0.0025974 k( 84) = ( 0.5000000 -0.0497716 0.5771786), wk = 0.0025974 k( 85) = ( 0.5000000 -0.0398173 0.5842174), wk = 0.0025974 k( 86) = ( 0.5000000 -0.0298629 0.5912561), wk = 0.0025974 k( 87) = ( 0.5000000 -0.0199086 0.5982949), wk = 0.0025974 k( 88) = ( 0.5000000 -0.0099543 0.6053337), wk = 0.0025974 k( 89) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0025974 k( 90) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0025974 k( 91) = ( 0.4940476 0.0103098 0.6123724), wk = 0.0025974 k( 92) = ( 0.4880952 0.0206196 0.6123724), wk = 0.0025974 k( 93) = ( 0.4821429 0.0309295 0.6123724), wk = 0.0025974 k( 94) = ( 0.4761905 0.0412393 0.6123724), wk = 0.0025974 k( 95) = ( 0.4702381 0.0515491 0.6123724), wk = 0.0025974 k( 96) = ( 0.4642857 0.0618590 0.6123724), wk = 0.0025974 k( 97) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0025974 k( 98) = ( 0.4523810 0.0824786 0.6123724), wk = 0.0025974 k( 99) = ( 0.4464286 0.0927884 0.6123724), wk = 0.0025974 k( 100) = ( 0.4404762 0.1030983 0.6123724), wk = 0.0025974 k( 101) = ( 0.4345238 0.1134081 0.6123724), wk = 0.0025974 k( 102) = ( 0.4285714 0.1237179 0.6123724), wk = 0.0025974 k( 103) = ( 0.4226190 0.1340277 0.6123724), wk = 0.0025974 k( 104) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0025974 k( 105) = ( 0.4107143 0.1546474 0.6123724), wk = 0.0025974 k( 106) = ( 0.4047619 0.1649572 0.6123724), wk = 0.0025974 k( 107) = ( 0.3988095 0.1752671 0.6123724), wk = 0.0025974 k( 108) = ( 0.3928571 0.1855769 0.6123724), wk = 0.0025974 k( 109) = ( 0.3869048 0.1958867 0.6123724), wk = 0.0025974 k( 110) = ( 0.3809524 0.2061965 0.6123724), wk = 0.0025974 k( 111) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0025974 k( 112) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0025974 k( 113) = ( 0.3689516 0.2130143 0.6024955), wk = 0.0025974 k( 114) = ( 0.3629032 0.2095223 0.5926185), wk = 0.0025974 k( 115) = ( 0.3568548 0.2060302 0.5827415), wk = 0.0025974 k( 116) = ( 0.3508064 0.2025382 0.5728645), wk = 0.0025974 k( 117) = ( 0.3447581 0.1990462 0.5629876), wk = 0.0025974 k( 118) = ( 0.3387097 0.1955541 0.5531106), wk = 0.0025974 k( 119) = ( 0.3326613 0.1920621 0.5432336), wk = 0.0025974 k( 120) = ( 0.3266129 0.1885700 0.5333566), wk = 0.0025974 k( 121) = ( 0.3205645 0.1850780 0.5234797), wk = 0.0025974 k( 122) = ( 0.3145161 0.1815860 0.5136027), wk = 0.0025974 k( 123) = ( 0.3084677 0.1780939 0.5037257), wk = 0.0025974 k( 124) = ( 0.3024193 0.1746019 0.4938487), wk = 0.0025974 k( 125) = ( 0.2963710 0.1711099 0.4839718), wk = 0.0025974 k( 126) = ( 0.2903226 0.1676178 0.4740948), wk = 0.0025974 k( 127) = ( 0.2842742 0.1641258 0.4642178), wk = 0.0025974 k( 128) = ( 0.2782258 0.1606337 0.4543408), wk = 0.0025974 k( 129) = ( 0.2721774 0.1571417 0.4444639), wk = 0.0025974 k( 130) = ( 0.2661290 0.1536497 0.4345869), wk = 0.0025974 k( 131) = ( 0.2600807 0.1501576 0.4247099), wk = 0.0025974 k( 132) = ( 0.2540323 0.1466656 0.4148329), wk = 0.0025974 k( 133) = ( 0.2479839 0.1431736 0.4049560), wk = 0.0025974 k( 134) = ( 0.2419355 0.1396815 0.3950790), wk = 0.0025974 k( 135) = ( 0.2358871 0.1361895 0.3852020), wk = 0.0025974 k( 136) = ( 0.2298387 0.1326974 0.3753250), wk = 0.0025974 k( 137) = ( 0.2237903 0.1292054 0.3654481), wk = 0.0025974 k( 138) = ( 0.2177419 0.1257134 0.3555711), wk = 0.0025974 k( 139) = ( 0.2116936 0.1222213 0.3456941), wk = 0.0025974 k( 140) = ( 0.2056452 0.1187293 0.3358171), wk = 0.0025974 k( 141) = ( 0.1995968 0.1152372 0.3259402), wk = 0.0025974 k( 142) = ( 0.1935484 0.1117452 0.3160632), wk = 0.0025974 k( 143) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0025974 k( 144) = ( 0.1814516 0.1047611 0.2963093), wk = 0.0025974 k( 145) = ( 0.1754032 0.1012691 0.2864323), wk = 0.0025974 k( 146) = ( 0.1693548 0.0977771 0.2765553), wk = 0.0025974 k( 147) = ( 0.1633064 0.0942850 0.2666783), wk = 0.0025974 k( 148) = ( 0.1572581 0.0907930 0.2568013), wk = 0.0025974 k( 149) = ( 0.1512097 0.0873009 0.2469244), wk = 0.0025974 k( 150) = ( 0.1451613 0.0838089 0.2370474), wk = 0.0025974 k( 151) = ( 0.1391129 0.0803169 0.2271704), wk = 0.0025974 k( 152) = ( 0.1330645 0.0768248 0.2172934), wk = 0.0025974 k( 153) = ( 0.1270161 0.0733328 0.2074165), wk = 0.0025974 k( 154) = ( 0.1209677 0.0698408 0.1975395), wk = 0.0025974 k( 155) = ( 0.1149194 0.0663487 0.1876625), wk = 0.0025974 k( 156) = ( 0.1088710 0.0628567 0.1777855), wk = 0.0025974 k( 157) = ( 0.1028226 0.0593646 0.1679086), wk = 0.0025974 k( 158) = ( 0.0967742 0.0558726 0.1580316), wk = 0.0025974 k( 159) = ( 0.0907258 0.0523806 0.1481546), wk = 0.0025974 k( 160) = ( 0.0846774 0.0488885 0.1382776), wk = 0.0025974 k( 161) = ( 0.0786290 0.0453965 0.1284007), wk = 0.0025974 k( 162) = ( 0.0725806 0.0419045 0.1185237), wk = 0.0025974 k( 163) = ( 0.0665323 0.0384124 0.1086467), wk = 0.0025974 k( 164) = ( 0.0604839 0.0349204 0.0987697), wk = 0.0025974 k( 165) = ( 0.0544355 0.0314283 0.0888928), wk = 0.0025974 k( 166) = ( 0.0483871 0.0279363 0.0790158), wk = 0.0025974 k( 167) = ( 0.0423387 0.0244443 0.0691388), wk = 0.0025974 k( 168) = ( 0.0362903 0.0209522 0.0592619), wk = 0.0025974 k( 169) = ( 0.0302419 0.0174602 0.0493849), wk = 0.0025974 k( 170) = ( 0.0241936 0.0139682 0.0395079), wk = 0.0025974 k( 171) = ( 0.0181452 0.0104761 0.0296309), wk = 0.0025974 k( 172) = ( 0.0120968 0.0069841 0.0197540), wk = 0.0025974 k( 173) = ( 0.0060484 0.0034920 0.0098770), wk = 0.0025974 k( 174) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025974 k( 175) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025974 k( 176) = ( 0.0100000 0.0057735 0.0040825), wk = 0.0025974 k( 177) = ( 0.0200000 0.0115470 0.0081650), wk = 0.0025974 k( 178) = ( 0.0300000 0.0173205 0.0122474), wk = 0.0025974 k( 179) = ( 0.0400000 0.0230940 0.0163299), wk = 0.0025974 k( 180) = ( 0.0500000 0.0288675 0.0204124), wk = 0.0025974 k( 181) = ( 0.0600000 0.0346410 0.0244949), wk = 0.0025974 k( 182) = ( 0.0700000 0.0404145 0.0285774), wk = 0.0025974 k( 183) = ( 0.0800000 0.0461880 0.0326599), wk = 0.0025974 k( 184) = ( 0.0900000 0.0519615 0.0367423), wk = 0.0025974 k( 185) = ( 0.1000000 0.0577350 0.0408248), wk = 0.0025974 k( 186) = ( 0.1100000 0.0635085 0.0449073), wk = 0.0025974 k( 187) = ( 0.1200000 0.0692820 0.0489898), wk = 0.0025974 k( 188) = ( 0.1300000 0.0750555 0.0530723), wk = 0.0025974 k( 189) = ( 0.1400000 0.0808290 0.0571548), wk = 0.0025974 k( 190) = ( 0.1500000 0.0866025 0.0612372), wk = 0.0025974 k( 191) = ( 0.1600000 0.0923760 0.0653197), wk = 0.0025974 k( 192) = ( 0.1700000 0.0981495 0.0694022), wk = 0.0025974 k( 193) = ( 0.1800000 0.1039230 0.0734847), wk = 0.0025974 k( 194) = ( 0.1900000 0.1096966 0.0775672), wk = 0.0025974 k( 195) = ( 0.2000000 0.1154701 0.0816497), wk = 0.0025974 k( 196) = ( 0.2100000 0.1212436 0.0857321), wk = 0.0025974 k( 197) = ( 0.2200000 0.1270171 0.0898146), wk = 0.0025974 k( 198) = ( 0.2300000 0.1327906 0.0938971), wk = 0.0025974 k( 199) = ( 0.2400000 0.1385641 0.0979796), wk = 0.0025974 k( 200) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0025974 k( 201) = ( 0.2600000 0.1501111 0.1061446), wk = 0.0025974 k( 202) = ( 0.2700000 0.1558846 0.1102270), wk = 0.0025974 k( 203) = ( 0.2800000 0.1616581 0.1143095), wk = 0.0025974 k( 204) = ( 0.2900000 0.1674316 0.1183920), wk = 0.0025974 k( 205) = ( 0.3000000 0.1732051 0.1224745), wk = 0.0025974 k( 206) = ( 0.3100000 0.1789786 0.1265570), wk = 0.0025974 k( 207) = ( 0.3200000 0.1847521 0.1306395), wk = 0.0025974 k( 208) = ( 0.3300000 0.1905256 0.1347219), wk = 0.0025974 k( 209) = ( 0.3400000 0.1962991 0.1388044), wk = 0.0025974 k( 210) = ( 0.3500000 0.2020726 0.1428869), wk = 0.0025974 k( 211) = ( 0.3600000 0.2078461 0.1469694), wk = 0.0025974 k( 212) = ( 0.3700000 0.2136196 0.1510519), wk = 0.0025974 k( 213) = ( 0.3800000 0.2193931 0.1551344), wk = 0.0025974 k( 214) = ( 0.3900000 0.2251666 0.1592168), wk = 0.0025974 k( 215) = ( 0.4000000 0.2309401 0.1632993), wk = 0.0025974 k( 216) = ( 0.4100000 0.2367136 0.1673818), wk = 0.0025974 k( 217) = ( 0.4200000 0.2424871 0.1714643), wk = 0.0025974 k( 218) = ( 0.4300000 0.2482606 0.1755468), wk = 0.0025974 k( 219) = ( 0.4400000 0.2540341 0.1796292), wk = 0.0025974 k( 220) = ( 0.4500000 0.2598076 0.1837117), wk = 0.0025974 k( 221) = ( 0.4600000 0.2655811 0.1877942), wk = 0.0025974 k( 222) = ( 0.4700000 0.2713546 0.1918767), wk = 0.0025974 k( 223) = ( 0.4800000 0.2771281 0.1959592), wk = 0.0025974 k( 224) = ( 0.4900000 0.2829016 0.2000417), wk = 0.0025974 k( 225) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025974 k( 226) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025974 k( 227) = ( 0.5034722 0.2786517 0.2097943), wk = 0.0025974 k( 228) = ( 0.5069444 0.2686283 0.2154644), wk = 0.0025974 k( 229) = ( 0.5104167 0.2586048 0.2211345), wk = 0.0025974 k( 230) = ( 0.5138889 0.2485814 0.2268046), wk = 0.0025974 k( 231) = ( 0.5173611 0.2385579 0.2324747), wk = 0.0025974 k( 232) = ( 0.5208333 0.2285345 0.2381448), wk = 0.0025974 k( 233) = ( 0.5243056 0.2185110 0.2438150), wk = 0.0025974 k( 234) = ( 0.5277778 0.2084876 0.2494851), wk = 0.0025974 k( 235) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0025974 k( 236) = ( 0.5347222 0.1884407 0.2608253), wk = 0.0025974 k( 237) = ( 0.5381944 0.1784173 0.2664954), wk = 0.0025974 k( 238) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0025974 k( 239) = ( 0.5451389 0.1583704 0.2778356), wk = 0.0025974 k( 240) = ( 0.5486111 0.1483469 0.2835058), wk = 0.0025974 k( 241) = ( 0.5520833 0.1383235 0.2891759), wk = 0.0025974 k( 242) = ( 0.5555556 0.1283001 0.2948460), wk = 0.0025974 k( 243) = ( 0.5590278 0.1182766 0.3005161), wk = 0.0025974 k( 244) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0025974 k( 245) = ( 0.5659722 0.0982297 0.3118563), wk = 0.0025974 k( 246) = ( 0.5694444 0.0882063 0.3175264), wk = 0.0025974 k( 247) = ( 0.5729167 0.0781829 0.3231966), wk = 0.0025974 k( 248) = ( 0.5763889 0.0681594 0.3288667), wk = 0.0025974 k( 249) = ( 0.5798611 0.0581360 0.3345368), wk = 0.0025974 k( 250) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0025974 k( 251) = ( 0.5868056 0.0380891 0.3458770), wk = 0.0025974 k( 252) = ( 0.5902778 0.0280656 0.3515471), wk = 0.0025974 k( 253) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0025974 k( 254) = ( 0.5972222 0.0080188 0.3628874), wk = 0.0025974 k( 255) = ( 0.6006944 -0.0020047 0.3685575), wk = 0.0025974 k( 256) = ( 0.6041667 -0.0120281 0.3742276), wk = 0.0025974 k( 257) = ( 0.6076389 -0.0220516 0.3798977), wk = 0.0025974 k( 258) = ( 0.6111111 -0.0320750 0.3855678), wk = 0.0025974 k( 259) = ( 0.6145833 -0.0420985 0.3912379), wk = 0.0025974 k( 260) = ( 0.6180556 -0.0521219 0.3969081), wk = 0.0025974 k( 261) = ( 0.6215278 -0.0621453 0.4025782), wk = 0.0025974 k( 262) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0025974 k( 263) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0025974 k( 264) = ( 0.6190476 -0.0687322 0.4179685), wk = 0.0025974 k( 265) = ( 0.6130952 -0.0652956 0.4276887), wk = 0.0025974 k( 266) = ( 0.6071429 -0.0618590 0.4374089), wk = 0.0025974 k( 267) = ( 0.6011905 -0.0584224 0.4471291), wk = 0.0025974 k( 268) = ( 0.5952381 -0.0549857 0.4568493), wk = 0.0025974 k( 269) = ( 0.5892857 -0.0515491 0.4665695), wk = 0.0025974 k( 270) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0025974 k( 271) = ( 0.5773810 -0.0446759 0.4860099), wk = 0.0025974 k( 272) = ( 0.5714286 -0.0412393 0.4957301), wk = 0.0025974 k( 273) = ( 0.5654762 -0.0378027 0.5054503), wk = 0.0025974 k( 274) = ( 0.5595238 -0.0343661 0.5151705), wk = 0.0025974 k( 275) = ( 0.5535714 -0.0309295 0.5248907), wk = 0.0025974 k( 276) = ( 0.5476190 -0.0274929 0.5346109), wk = 0.0025974 k( 277) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0025974 k( 278) = ( 0.5357143 -0.0206197 0.5540512), wk = 0.0025974 k( 279) = ( 0.5297619 -0.0171830 0.5637715), wk = 0.0025974 k( 280) = ( 0.5238095 -0.0137464 0.5734917), wk = 0.0025974 k( 281) = ( 0.5178571 -0.0103098 0.5832118), wk = 0.0025974 k( 282) = ( 0.5119048 -0.0068732 0.5929320), wk = 0.0025974 k( 283) = ( 0.5059524 -0.0034366 0.6026522), wk = 0.0025974 k( 284) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0025974 k( 285) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0025974 k( 286) = ( 0.5000000 0.0070409 0.6024152), wk = 0.0025974 k( 287) = ( 0.5000000 0.0140817 0.5924579), wk = 0.0025974 k( 288) = ( 0.5000000 0.0211226 0.5825006), wk = 0.0025974 k( 289) = ( 0.5000000 0.0281634 0.5725433), wk = 0.0025974 k( 290) = ( 0.5000000 0.0352043 0.5625861), wk = 0.0025974 k( 291) = ( 0.5000000 0.0422451 0.5526288), wk = 0.0025974 k( 292) = ( 0.5000000 0.0492860 0.5426715), wk = 0.0025974 k( 293) = ( 0.5000000 0.0563269 0.5327142), wk = 0.0025974 k( 294) = ( 0.5000000 0.0633677 0.5227570), wk = 0.0025974 k( 295) = ( 0.5000000 0.0704086 0.5127997), wk = 0.0025974 k( 296) = ( 0.5000000 0.0774494 0.5028424), wk = 0.0025974 k( 297) = ( 0.5000000 0.0844903 0.4928851), wk = 0.0025974 k( 298) = ( 0.5000000 0.0915311 0.4829279), wk = 0.0025974 k( 299) = ( 0.5000000 0.0985720 0.4729706), wk = 0.0025974 k( 300) = ( 0.5000000 0.1056128 0.4630133), wk = 0.0025974 k( 301) = ( 0.5000000 0.1126537 0.4530560), wk = 0.0025974 k( 302) = ( 0.5000000 0.1196946 0.4430987), wk = 0.0025974 k( 303) = ( 0.5000000 0.1267354 0.4331415), wk = 0.0025974 k( 304) = ( 0.5000000 0.1337763 0.4231842), wk = 0.0025974 k( 305) = ( 0.5000000 0.1408171 0.4132269), wk = 0.0025974 k( 306) = ( 0.5000000 0.1478580 0.4032697), wk = 0.0025974 k( 307) = ( 0.5000000 0.1548989 0.3933124), wk = 0.0025974 k( 308) = ( 0.5000000 0.1619397 0.3833551), wk = 0.0025974 k( 309) = ( 0.5000000 0.1689806 0.3733978), wk = 0.0025974 k( 310) = ( 0.5000000 0.1760214 0.3634406), wk = 0.0025974 k( 311) = ( 0.5000000 0.1830623 0.3534833), wk = 0.0025974 k( 312) = ( 0.5000000 0.1901031 0.3435260), wk = 0.0025974 k( 313) = ( 0.5000000 0.1971440 0.3335687), wk = 0.0025974 k( 314) = ( 0.5000000 0.2041849 0.3236114), wk = 0.0025974 k( 315) = ( 0.5000000 0.2112257 0.3136542), wk = 0.0025974 k( 316) = ( 0.5000000 0.2182666 0.3036969), wk = 0.0025974 k( 317) = ( 0.5000000 0.2253074 0.2937396), wk = 0.0025974 k( 318) = ( 0.5000000 0.2323483 0.2837824), wk = 0.0025974 k( 319) = ( 0.5000000 0.2393891 0.2738251), wk = 0.0025974 k( 320) = ( 0.5000000 0.2464300 0.2638678), wk = 0.0025974 k( 321) = ( 0.5000000 0.2534709 0.2539105), wk = 0.0025974 k( 322) = ( 0.5000000 0.2605117 0.2439532), wk = 0.0025974 k( 323) = ( 0.5000000 0.2675526 0.2339960), wk = 0.0025974 k( 324) = ( 0.5000000 0.2745934 0.2240387), wk = 0.0025974 k( 325) = ( 0.5000000 0.2816343 0.2140814), wk = 0.0025974 k( 326) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025974 k( 327) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025974 k( 328) = ( 0.4965278 0.2866704 0.2154644), wk = 0.0025974 k( 329) = ( 0.4930556 0.2846658 0.2268046), wk = 0.0025974 k( 330) = ( 0.4895833 0.2826611 0.2381448), wk = 0.0025974 k( 331) = ( 0.4861111 0.2806564 0.2494851), wk = 0.0025974 k( 332) = ( 0.4826389 0.2786517 0.2608253), wk = 0.0025974 k( 333) = ( 0.4791667 0.2766470 0.2721655), wk = 0.0025974 k( 334) = ( 0.4756944 0.2746423 0.2835058), wk = 0.0025974 k( 335) = ( 0.4722222 0.2726376 0.2948460), wk = 0.0025974 k( 336) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0025974 k( 337) = ( 0.4652778 0.2686283 0.3175264), wk = 0.0025974 k( 338) = ( 0.4618056 0.2666236 0.3288667), wk = 0.0025974 k( 339) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0025974 k( 340) = ( 0.4548611 0.2626142 0.3515471), wk = 0.0025974 k( 341) = ( 0.4513889 0.2606095 0.3628874), wk = 0.0025974 k( 342) = ( 0.4479167 0.2586048 0.3742276), wk = 0.0025974 k( 343) = ( 0.4444444 0.2566001 0.3855678), wk = 0.0025974 k( 344) = ( 0.4409722 0.2545954 0.3969081), wk = 0.0025974 k( 345) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0025974 k( 346) = ( 0.4340278 0.2505861 0.4195885), wk = 0.0025974 k( 347) = ( 0.4305556 0.2485814 0.4309287), wk = 0.0025974 k( 348) = ( 0.4270833 0.2465767 0.4422690), wk = 0.0025974 k( 349) = ( 0.4236111 0.2445720 0.4536092), wk = 0.0025974 k( 350) = ( 0.4201389 0.2425673 0.4649494), wk = 0.0025974 k( 351) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0025974 k( 352) = ( 0.4131944 0.2385579 0.4876299), wk = 0.0025974 k( 353) = ( 0.4097222 0.2365532 0.4989701), wk = 0.0025974 k( 354) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0025974 k( 355) = ( 0.4027778 0.2325439 0.5216506), wk = 0.0025974 k( 356) = ( 0.3993056 0.2305392 0.5329908), wk = 0.0025974 k( 357) = ( 0.3958333 0.2285345 0.5443311), wk = 0.0025974 k( 358) = ( 0.3923611 0.2265298 0.5556713), wk = 0.0025974 k( 359) = ( 0.3888889 0.2245251 0.5670115), wk = 0.0025974 k( 360) = ( 0.3854167 0.2225204 0.5783517), wk = 0.0025974 k( 361) = ( 0.3819444 0.2205157 0.5896920), wk = 0.0025974 k( 362) = ( 0.3784722 0.2185110 0.6010322), wk = 0.0025974 k( 363) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0025974 k( 364) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0025974 k( 365) = ( 0.6190476 -0.0824786 0.4082483), wk = 0.0025974 k( 366) = ( 0.6130952 -0.0927884 0.4082483), wk = 0.0025974 k( 367) = ( 0.6071429 -0.1030983 0.4082483), wk = 0.0025974 k( 368) = ( 0.6011905 -0.1134081 0.4082483), wk = 0.0025974 k( 369) = ( 0.5952381 -0.1237179 0.4082483), wk = 0.0025974 k( 370) = ( 0.5892857 -0.1340277 0.4082483), wk = 0.0025974 k( 371) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0025974 k( 372) = ( 0.5773810 -0.1546474 0.4082483), wk = 0.0025974 k( 373) = ( 0.5714286 -0.1649572 0.4082483), wk = 0.0025974 k( 374) = ( 0.5654762 -0.1752670 0.4082483), wk = 0.0025974 k( 375) = ( 0.5595238 -0.1855769 0.4082483), wk = 0.0025974 k( 376) = ( 0.5535714 -0.1958867 0.4082483), wk = 0.0025974 k( 377) = ( 0.5476190 -0.2061965 0.4082483), wk = 0.0025974 k( 378) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0025974 k( 379) = ( 0.5357143 -0.2268162 0.4082483), wk = 0.0025974 k( 380) = ( 0.5297619 -0.2371260 0.4082483), wk = 0.0025974 k( 381) = ( 0.5238095 -0.2474358 0.4082483), wk = 0.0025974 k( 382) = ( 0.5178571 -0.2577456 0.4082483), wk = 0.0025974 k( 383) = ( 0.5119048 -0.2680555 0.4082483), wk = 0.0025974 k( 384) = ( 0.5059524 -0.2783653 0.4082483), wk = 0.0025974 k( 385) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0025974 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025974 k( 2) = ( 0.0086207 0.0000000 0.0086207), wk = 0.0025974 k( 3) = ( 0.0172414 0.0000000 0.0172414), wk = 0.0025974 k( 4) = ( 0.0258621 -0.0000000 0.0258621), wk = 0.0025974 k( 5) = ( 0.0344828 0.0000000 0.0344828), wk = 0.0025974 k( 6) = ( 0.0431035 -0.0000000 0.0431035), wk = 0.0025974 k( 7) = ( 0.0517241 -0.0000000 0.0517241), wk = 0.0025974 k( 8) = ( 0.0603448 -0.0000000 0.0603448), wk = 0.0025974 k( 9) = ( 0.0689655 0.0000000 0.0689655), wk = 0.0025974 k( 10) = ( 0.0775862 0.0000000 0.0775862), wk = 0.0025974 k( 11) = ( 0.0862069 -0.0000000 0.0862069), wk = 0.0025974 k( 12) = ( 0.0948276 -0.0000000 0.0948276), wk = 0.0025974 k( 13) = ( 0.1034483 -0.0000000 0.1034483), wk = 0.0025974 k( 14) = ( 0.1120690 -0.0000000 0.1120690), wk = 0.0025974 k( 15) = ( 0.1206897 -0.0000000 0.1206897), wk = 0.0025974 k( 16) = ( 0.1293103 0.0000000 0.1293103), wk = 0.0025974 k( 17) = ( 0.1379310 0.0000000 0.1379310), wk = 0.0025974 k( 18) = ( 0.1465517 -0.0000000 0.1465517), wk = 0.0025974 k( 19) = ( 0.1551724 0.0000000 0.1551724), wk = 0.0025974 k( 20) = ( 0.1637931 -0.0000000 0.1637931), wk = 0.0025974 k( 21) = ( 0.1724138 -0.0000000 0.1724138), wk = 0.0025974 k( 22) = ( 0.1810345 0.0000000 0.1810345), wk = 0.0025974 k( 23) = ( 0.1896552 -0.0000000 0.1896552), wk = 0.0025974 k( 24) = ( 0.1982759 -0.0000000 0.1982759), wk = 0.0025974 k( 25) = ( 0.2068966 -0.0000000 0.2068966), wk = 0.0025974 k( 26) = ( 0.2155172 -0.0000000 0.2155172), wk = 0.0025974 k( 27) = ( 0.2241379 -0.0000000 0.2241379), wk = 0.0025974 k( 28) = ( 0.2327586 -0.0000000 0.2327586), wk = 0.0025974 k( 29) = ( 0.2413793 -0.0000000 0.2413793), wk = 0.0025974 k( 30) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0025974 k( 31) = ( 0.2586207 0.0000000 0.2586207), wk = 0.0025974 k( 32) = ( 0.2672414 0.0000000 0.2672414), wk = 0.0025974 k( 33) = ( 0.2758621 -0.0000000 0.2758621), wk = 0.0025974 k( 34) = ( 0.2844828 0.0000000 0.2844828), wk = 0.0025974 k( 35) = ( 0.2931034 0.0000000 0.2931035), wk = 0.0025974 k( 36) = ( 0.3017241 0.0000000 0.3017241), wk = 0.0025974 k( 37) = ( 0.3103448 -0.0000000 0.3103448), wk = 0.0025974 k( 38) = ( 0.3189655 -0.0000000 0.3189655), wk = 0.0025974 k( 39) = ( 0.3275862 -0.0000000 0.3275862), wk = 0.0025974 k( 40) = ( 0.3362069 0.0000000 0.3362069), wk = 0.0025974 k( 41) = ( 0.3448276 -0.0000000 0.3448276), wk = 0.0025974 k( 42) = ( 0.3534483 -0.0000000 0.3534483), wk = 0.0025974 k( 43) = ( 0.3620690 -0.0000000 0.3620690), wk = 0.0025974 k( 44) = ( 0.3706897 -0.0000000 0.3706897), wk = 0.0025974 k( 45) = ( 0.3793103 -0.0000000 0.3793103), wk = 0.0025974 k( 46) = ( 0.3879310 -0.0000000 0.3879310), wk = 0.0025974 k( 47) = ( 0.3965517 -0.0000000 0.3965517), wk = 0.0025974 k( 48) = ( 0.4051724 -0.0000000 0.4051724), wk = 0.0025974 k( 49) = ( 0.4137931 -0.0000000 0.4137931), wk = 0.0025974 k( 50) = ( 0.4224138 -0.0000000 0.4224138), wk = 0.0025974 k( 51) = ( 0.4310345 -0.0000000 0.4310345), wk = 0.0025974 k( 52) = ( 0.4396552 -0.0000000 0.4396552), wk = 0.0025974 k( 53) = ( 0.4482759 -0.0000000 0.4482759), wk = 0.0025974 k( 54) = ( 0.4568966 0.0000000 0.4568966), wk = 0.0025974 k( 55) = ( 0.4655172 -0.0000000 0.4655172), wk = 0.0025974 k( 56) = ( 0.4741379 -0.0000000 0.4741379), wk = 0.0025974 k( 57) = ( 0.4827586 -0.0000000 0.4827586), wk = 0.0025974 k( 58) = ( 0.4913793 -0.0000000 0.4913793), wk = 0.0025974 k( 59) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025974 k( 60) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025974 k( 61) = ( 0.5000000 0.0086207 0.5086207), wk = 0.0025974 k( 62) = ( 0.5000000 0.0172414 0.5172414), wk = 0.0025974 k( 63) = ( 0.5000000 0.0258621 0.5258621), wk = 0.0025974 k( 64) = ( 0.5000000 0.0344828 0.5344828), wk = 0.0025974 k( 65) = ( 0.5000000 0.0431034 0.5431035), wk = 0.0025974 k( 66) = ( 0.5000000 0.0517241 0.5517241), wk = 0.0025974 k( 67) = ( 0.5000000 0.0603448 0.5603448), wk = 0.0025974 k( 68) = ( 0.5000000 0.0689655 0.5689655), wk = 0.0025974 k( 69) = ( 0.5000000 0.0775862 0.5775862), wk = 0.0025974 k( 70) = ( 0.5000000 0.0862069 0.5862069), wk = 0.0025974 k( 71) = ( 0.5000000 0.0948276 0.5948276), wk = 0.0025974 k( 72) = ( 0.5000000 0.1034483 0.6034483), wk = 0.0025974 k( 73) = ( 0.5000000 0.1120690 0.6120690), wk = 0.0025974 k( 74) = ( 0.5000000 0.1206897 0.6206897), wk = 0.0025974 k( 75) = ( 0.5000000 0.1293103 0.6293103), wk = 0.0025974 k( 76) = ( 0.5000000 0.1379310 0.6379310), wk = 0.0025974 k( 77) = ( 0.5000000 0.1465517 0.6465517), wk = 0.0025974 k( 78) = ( 0.5000000 0.1551724 0.6551724), wk = 0.0025974 k( 79) = ( 0.5000000 0.1637931 0.6637931), wk = 0.0025974 k( 80) = ( 0.5000000 0.1724138 0.6724138), wk = 0.0025974 k( 81) = ( 0.5000000 0.1810345 0.6810345), wk = 0.0025974 k( 82) = ( 0.5000000 0.1896552 0.6896552), wk = 0.0025974 k( 83) = ( 0.5000000 0.1982759 0.6982759), wk = 0.0025974 k( 84) = ( 0.5000000 0.2068966 0.7068966), wk = 0.0025974 k( 85) = ( 0.5000000 0.2155172 0.7155172), wk = 0.0025974 k( 86) = ( 0.5000000 0.2241379 0.7241379), wk = 0.0025974 k( 87) = ( 0.5000000 0.2327586 0.7327586), wk = 0.0025974 k( 88) = ( 0.5000000 0.2413793 0.7413793), wk = 0.0025974 k( 89) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025974 k( 90) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025974 k( 91) = ( 0.4940476 0.2559524 0.7500000), wk = 0.0025974 k( 92) = ( 0.4880952 0.2619048 0.7500000), wk = 0.0025974 k( 93) = ( 0.4821429 0.2678571 0.7500000), wk = 0.0025974 k( 94) = ( 0.4761905 0.2738095 0.7500000), wk = 0.0025974 k( 95) = ( 0.4702381 0.2797619 0.7500000), wk = 0.0025974 k( 96) = ( 0.4642857 0.2857143 0.7500000), wk = 0.0025974 k( 97) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0025974 k( 98) = ( 0.4523810 0.2976190 0.7500000), wk = 0.0025974 k( 99) = ( 0.4464286 0.3035714 0.7500000), wk = 0.0025974 k( 100) = ( 0.4404762 0.3095238 0.7500000), wk = 0.0025974 k( 101) = ( 0.4345238 0.3154762 0.7500000), wk = 0.0025974 k( 102) = ( 0.4285714 0.3214286 0.7500000), wk = 0.0025974 k( 103) = ( 0.4226190 0.3273810 0.7500000), wk = 0.0025974 k( 104) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0025974 k( 105) = ( 0.4107143 0.3392857 0.7500000), wk = 0.0025974 k( 106) = ( 0.4047619 0.3452381 0.7500000), wk = 0.0025974 k( 107) = ( 0.3988095 0.3511905 0.7500000), wk = 0.0025974 k( 108) = ( 0.3928571 0.3571429 0.7500000), wk = 0.0025974 k( 109) = ( 0.3869048 0.3630952 0.7500000), wk = 0.0025974 k( 110) = ( 0.3809524 0.3690476 0.7500000), wk = 0.0025974 k( 111) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0025974 k( 112) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0025974 k( 113) = ( 0.3689516 0.3689516 0.7379032), wk = 0.0025974 k( 114) = ( 0.3629032 0.3629032 0.7258065), wk = 0.0025974 k( 115) = ( 0.3568548 0.3568548 0.7137097), wk = 0.0025974 k( 116) = ( 0.3508064 0.3508065 0.7016129), wk = 0.0025974 k( 117) = ( 0.3447581 0.3447581 0.6895161), wk = 0.0025974 k( 118) = ( 0.3387097 0.3387097 0.6774194), wk = 0.0025974 k( 119) = ( 0.3326613 0.3326613 0.6653226), wk = 0.0025974 k( 120) = ( 0.3266129 0.3266129 0.6532258), wk = 0.0025974 k( 121) = ( 0.3205645 0.3205645 0.6411290), wk = 0.0025974 k( 122) = ( 0.3145161 0.3145161 0.6290323), wk = 0.0025974 k( 123) = ( 0.3084677 0.3084677 0.6169355), wk = 0.0025974 k( 124) = ( 0.3024193 0.3024194 0.6048387), wk = 0.0025974 k( 125) = ( 0.2963710 0.2963710 0.5927419), wk = 0.0025974 k( 126) = ( 0.2903226 0.2903226 0.5806452), wk = 0.0025974 k( 127) = ( 0.2842742 0.2842742 0.5685484), wk = 0.0025974 k( 128) = ( 0.2782258 0.2782258 0.5564516), wk = 0.0025974 k( 129) = ( 0.2721774 0.2721774 0.5443548), wk = 0.0025974 k( 130) = ( 0.2661290 0.2661290 0.5322581), wk = 0.0025974 k( 131) = ( 0.2600807 0.2600807 0.5201613), wk = 0.0025974 k( 132) = ( 0.2540323 0.2540323 0.5080645), wk = 0.0025974 k( 133) = ( 0.2479839 0.2479839 0.4959677), wk = 0.0025974 k( 134) = ( 0.2419355 0.2419355 0.4838710), wk = 0.0025974 k( 135) = ( 0.2358871 0.2358871 0.4717742), wk = 0.0025974 k( 136) = ( 0.2298387 0.2298387 0.4596774), wk = 0.0025974 k( 137) = ( 0.2237903 0.2237903 0.4475807), wk = 0.0025974 k( 138) = ( 0.2177419 0.2177419 0.4354839), wk = 0.0025974 k( 139) = ( 0.2116936 0.2116936 0.4233871), wk = 0.0025974 k( 140) = ( 0.2056452 0.2056452 0.4112903), wk = 0.0025974 k( 141) = ( 0.1995968 0.1995968 0.3991936), wk = 0.0025974 k( 142) = ( 0.1935484 0.1935484 0.3870968), wk = 0.0025974 k( 143) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0025974 k( 144) = ( 0.1814516 0.1814516 0.3629032), wk = 0.0025974 k( 145) = ( 0.1754032 0.1754032 0.3508065), wk = 0.0025974 k( 146) = ( 0.1693548 0.1693548 0.3387097), wk = 0.0025974 k( 147) = ( 0.1633064 0.1633064 0.3266129), wk = 0.0025974 k( 148) = ( 0.1572581 0.1572581 0.3145161), wk = 0.0025974 k( 149) = ( 0.1512097 0.1512097 0.3024194), wk = 0.0025974 k( 150) = ( 0.1451613 0.1451613 0.2903226), wk = 0.0025974 k( 151) = ( 0.1391129 0.1391129 0.2782258), wk = 0.0025974 k( 152) = ( 0.1330645 0.1330645 0.2661290), wk = 0.0025974 k( 153) = ( 0.1270161 0.1270161 0.2540323), wk = 0.0025974 k( 154) = ( 0.1209677 0.1209677 0.2419355), wk = 0.0025974 k( 155) = ( 0.1149194 0.1149194 0.2298387), wk = 0.0025974 k( 156) = ( 0.1088710 0.1088710 0.2177419), wk = 0.0025974 k( 157) = ( 0.1028226 0.1028226 0.2056452), wk = 0.0025974 k( 158) = ( 0.0967742 0.0967742 0.1935484), wk = 0.0025974 k( 159) = ( 0.0907258 0.0907258 0.1814516), wk = 0.0025974 k( 160) = ( 0.0846774 0.0846774 0.1693548), wk = 0.0025974 k( 161) = ( 0.0786290 0.0786290 0.1572581), wk = 0.0025974 k( 162) = ( 0.0725806 0.0725806 0.1451613), wk = 0.0025974 k( 163) = ( 0.0665323 0.0665323 0.1330645), wk = 0.0025974 k( 164) = ( 0.0604839 0.0604839 0.1209677), wk = 0.0025974 k( 165) = ( 0.0544355 0.0544355 0.1088710), wk = 0.0025974 k( 166) = ( 0.0483871 0.0483871 0.0967742), wk = 0.0025974 k( 167) = ( 0.0423387 0.0423387 0.0846774), wk = 0.0025974 k( 168) = ( 0.0362903 0.0362903 0.0725806), wk = 0.0025974 k( 169) = ( 0.0302419 0.0302419 0.0604839), wk = 0.0025974 k( 170) = ( 0.0241936 0.0241936 0.0483871), wk = 0.0025974 k( 171) = ( 0.0181452 0.0181452 0.0362903), wk = 0.0025974 k( 172) = ( 0.0120968 0.0120968 0.0241936), wk = 0.0025974 k( 173) = ( 0.0060484 0.0060484 0.0120968), wk = 0.0025974 k( 174) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025974 k( 175) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025974 k( 176) = ( 0.0100000 0.0100000 0.0100000), wk = 0.0025974 k( 177) = ( 0.0200000 0.0200000 0.0200000), wk = 0.0025974 k( 178) = ( 0.0300000 0.0300000 0.0300000), wk = 0.0025974 k( 179) = ( 0.0400000 0.0400000 0.0400000), wk = 0.0025974 k( 180) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0025974 k( 181) = ( 0.0600000 0.0600000 0.0600000), wk = 0.0025974 k( 182) = ( 0.0700000 0.0700000 0.0700000), wk = 0.0025974 k( 183) = ( 0.0800000 0.0800000 0.0800000), wk = 0.0025974 k( 184) = ( 0.0900000 0.0900000 0.0900000), wk = 0.0025974 k( 185) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0025974 k( 186) = ( 0.1100000 0.1100000 0.1100000), wk = 0.0025974 k( 187) = ( 0.1200000 0.1200000 0.1200000), wk = 0.0025974 k( 188) = ( 0.1300000 0.1300000 0.1300000), wk = 0.0025974 k( 189) = ( 0.1400000 0.1400000 0.1400000), wk = 0.0025974 k( 190) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0025974 k( 191) = ( 0.1600000 0.1600000 0.1600000), wk = 0.0025974 k( 192) = ( 0.1700000 0.1700000 0.1700000), wk = 0.0025974 k( 193) = ( 0.1800000 0.1800000 0.1800000), wk = 0.0025974 k( 194) = ( 0.1900000 0.1900000 0.1900000), wk = 0.0025974 k( 195) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0025974 k( 196) = ( 0.2100000 0.2100000 0.2100000), wk = 0.0025974 k( 197) = ( 0.2200000 0.2200000 0.2200000), wk = 0.0025974 k( 198) = ( 0.2300000 0.2300000 0.2300000), wk = 0.0025974 k( 199) = ( 0.2400000 0.2400000 0.2400000), wk = 0.0025974 k( 200) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0025974 k( 201) = ( 0.2600000 0.2600000 0.2600000), wk = 0.0025974 k( 202) = ( 0.2700000 0.2700000 0.2700000), wk = 0.0025974 k( 203) = ( 0.2800000 0.2800000 0.2800000), wk = 0.0025974 k( 204) = ( 0.2900000 0.2900000 0.2900000), wk = 0.0025974 k( 205) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0025974 k( 206) = ( 0.3100000 0.3100000 0.3100000), wk = 0.0025974 k( 207) = ( 0.3200000 0.3200000 0.3200000), wk = 0.0025974 k( 208) = ( 0.3300000 0.3300000 0.3300000), wk = 0.0025974 k( 209) = ( 0.3400000 0.3400000 0.3400000), wk = 0.0025974 k( 210) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0025974 k( 211) = ( 0.3600000 0.3600000 0.3600000), wk = 0.0025974 k( 212) = ( 0.3700000 0.3700000 0.3700000), wk = 0.0025974 k( 213) = ( 0.3800000 0.3800000 0.3800000), wk = 0.0025974 k( 214) = ( 0.3900000 0.3900000 0.3900000), wk = 0.0025974 k( 215) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0025974 k( 216) = ( 0.4100000 0.4100000 0.4100000), wk = 0.0025974 k( 217) = ( 0.4200000 0.4200000 0.4200000), wk = 0.0025974 k( 218) = ( 0.4300000 0.4300000 0.4300000), wk = 0.0025974 k( 219) = ( 0.4400000 0.4400000 0.4400000), wk = 0.0025974 k( 220) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0025974 k( 221) = ( 0.4600000 0.4600000 0.4600000), wk = 0.0025974 k( 222) = ( 0.4700000 0.4700000 0.4700000), wk = 0.0025974 k( 223) = ( 0.4800000 0.4800000 0.4800000), wk = 0.0025974 k( 224) = ( 0.4900000 0.4900000 0.4900000), wk = 0.0025974 k( 225) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025974 k( 226) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025974 k( 227) = ( 0.5034722 0.4930556 0.5034722), wk = 0.0025974 k( 228) = ( 0.5069444 0.4861111 0.5069444), wk = 0.0025974 k( 229) = ( 0.5104167 0.4791667 0.5104167), wk = 0.0025974 k( 230) = ( 0.5138889 0.4722222 0.5138889), wk = 0.0025974 k( 231) = ( 0.5173611 0.4652778 0.5173611), wk = 0.0025974 k( 232) = ( 0.5208333 0.4583333 0.5208333), wk = 0.0025974 k( 233) = ( 0.5243056 0.4513889 0.5243056), wk = 0.0025974 k( 234) = ( 0.5277778 0.4444444 0.5277778), wk = 0.0025974 k( 235) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0025974 k( 236) = ( 0.5347222 0.4305556 0.5347222), wk = 0.0025974 k( 237) = ( 0.5381944 0.4236111 0.5381944), wk = 0.0025974 k( 238) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0025974 k( 239) = ( 0.5451389 0.4097222 0.5451389), wk = 0.0025974 k( 240) = ( 0.5486111 0.4027778 0.5486111), wk = 0.0025974 k( 241) = ( 0.5520833 0.3958333 0.5520833), wk = 0.0025974 k( 242) = ( 0.5555556 0.3888889 0.5555556), wk = 0.0025974 k( 243) = ( 0.5590278 0.3819444 0.5590278), wk = 0.0025974 k( 244) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0025974 k( 245) = ( 0.5659722 0.3680556 0.5659722), wk = 0.0025974 k( 246) = ( 0.5694444 0.3611111 0.5694444), wk = 0.0025974 k( 247) = ( 0.5729167 0.3541667 0.5729167), wk = 0.0025974 k( 248) = ( 0.5763889 0.3472222 0.5763889), wk = 0.0025974 k( 249) = ( 0.5798611 0.3402778 0.5798611), wk = 0.0025974 k( 250) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0025974 k( 251) = ( 0.5868056 0.3263889 0.5868056), wk = 0.0025974 k( 252) = ( 0.5902778 0.3194444 0.5902778), wk = 0.0025974 k( 253) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0025974 k( 254) = ( 0.5972222 0.3055556 0.5972222), wk = 0.0025974 k( 255) = ( 0.6006944 0.2986111 0.6006944), wk = 0.0025974 k( 256) = ( 0.6041667 0.2916667 0.6041667), wk = 0.0025974 k( 257) = ( 0.6076389 0.2847222 0.6076389), wk = 0.0025974 k( 258) = ( 0.6111111 0.2777778 0.6111111), wk = 0.0025974 k( 259) = ( 0.6145833 0.2708333 0.6145833), wk = 0.0025974 k( 260) = ( 0.6180556 0.2638889 0.6180556), wk = 0.0025974 k( 261) = ( 0.6215278 0.2569444 0.6215278), wk = 0.0025974 k( 262) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0025974 k( 263) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0025974 k( 264) = ( 0.6190476 0.2500000 0.6309524), wk = 0.0025974 k( 265) = ( 0.6130952 0.2500000 0.6369048), wk = 0.0025974 k( 266) = ( 0.6071429 0.2500000 0.6428571), wk = 0.0025974 k( 267) = ( 0.6011905 0.2500000 0.6488095), wk = 0.0025974 k( 268) = ( 0.5952381 0.2500000 0.6547619), wk = 0.0025974 k( 269) = ( 0.5892857 0.2500000 0.6607143), wk = 0.0025974 k( 270) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0025974 k( 271) = ( 0.5773810 0.2500000 0.6726191), wk = 0.0025974 k( 272) = ( 0.5714286 0.2500000 0.6785714), wk = 0.0025974 k( 273) = ( 0.5654762 0.2500000 0.6845238), wk = 0.0025974 k( 274) = ( 0.5595238 0.2500000 0.6904762), wk = 0.0025974 k( 275) = ( 0.5535714 0.2500000 0.6964286), wk = 0.0025974 k( 276) = ( 0.5476190 0.2500000 0.7023810), wk = 0.0025974 k( 277) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0025974 k( 278) = ( 0.5357143 0.2500000 0.7142857), wk = 0.0025974 k( 279) = ( 0.5297619 0.2500000 0.7202381), wk = 0.0025974 k( 280) = ( 0.5238095 0.2500000 0.7261905), wk = 0.0025974 k( 281) = ( 0.5178571 0.2500000 0.7321429), wk = 0.0025974 k( 282) = ( 0.5119048 0.2500000 0.7380952), wk = 0.0025974 k( 283) = ( 0.5059524 0.2500000 0.7440476), wk = 0.0025974 k( 284) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025974 k( 285) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025974 k( 286) = ( 0.5000000 0.2560976 0.7439024), wk = 0.0025974 k( 287) = ( 0.5000000 0.2621951 0.7378049), wk = 0.0025974 k( 288) = ( 0.5000000 0.2682927 0.7317073), wk = 0.0025974 k( 289) = ( 0.5000000 0.2743902 0.7256098), wk = 0.0025974 k( 290) = ( 0.5000000 0.2804878 0.7195122), wk = 0.0025974 k( 291) = ( 0.5000000 0.2865854 0.7134146), wk = 0.0025974 k( 292) = ( 0.5000000 0.2926829 0.7073171), wk = 0.0025974 k( 293) = ( 0.5000000 0.2987805 0.7012195), wk = 0.0025974 k( 294) = ( 0.5000000 0.3048781 0.6951220), wk = 0.0025974 k( 295) = ( 0.5000000 0.3109756 0.6890244), wk = 0.0025974 k( 296) = ( 0.5000000 0.3170732 0.6829268), wk = 0.0025974 k( 297) = ( 0.5000000 0.3231707 0.6768293), wk = 0.0025974 k( 298) = ( 0.5000000 0.3292683 0.6707317), wk = 0.0025974 k( 299) = ( 0.5000000 0.3353659 0.6646342), wk = 0.0025974 k( 300) = ( 0.5000000 0.3414634 0.6585366), wk = 0.0025974 k( 301) = ( 0.5000000 0.3475610 0.6524390), wk = 0.0025974 k( 302) = ( 0.5000000 0.3536585 0.6463415), wk = 0.0025974 k( 303) = ( 0.5000000 0.3597561 0.6402439), wk = 0.0025974 k( 304) = ( 0.5000000 0.3658537 0.6341463), wk = 0.0025974 k( 305) = ( 0.5000000 0.3719512 0.6280488), wk = 0.0025974 k( 306) = ( 0.5000000 0.3780488 0.6219512), wk = 0.0025974 k( 307) = ( 0.5000000 0.3841463 0.6158537), wk = 0.0025974 k( 308) = ( 0.5000000 0.3902439 0.6097561), wk = 0.0025974 k( 309) = ( 0.5000000 0.3963415 0.6036585), wk = 0.0025974 k( 310) = ( 0.5000000 0.4024390 0.5975610), wk = 0.0025974 k( 311) = ( 0.5000000 0.4085366 0.5914634), wk = 0.0025974 k( 312) = ( 0.5000000 0.4146341 0.5853659), wk = 0.0025974 k( 313) = ( 0.5000000 0.4207317 0.5792683), wk = 0.0025974 k( 314) = ( 0.5000000 0.4268293 0.5731707), wk = 0.0025974 k( 315) = ( 0.5000000 0.4329268 0.5670732), wk = 0.0025974 k( 316) = ( 0.5000000 0.4390244 0.5609756), wk = 0.0025974 k( 317) = ( 0.5000000 0.4451220 0.5548781), wk = 0.0025974 k( 318) = ( 0.5000000 0.4512195 0.5487805), wk = 0.0025974 k( 319) = ( 0.5000000 0.4573171 0.5426829), wk = 0.0025974 k( 320) = ( 0.5000000 0.4634146 0.5365854), wk = 0.0025974 k( 321) = ( 0.5000000 0.4695122 0.5304878), wk = 0.0025974 k( 322) = ( 0.5000000 0.4756098 0.5243902), wk = 0.0025974 k( 323) = ( 0.5000000 0.4817073 0.5182927), wk = 0.0025974 k( 324) = ( 0.5000000 0.4878049 0.5121951), wk = 0.0025974 k( 325) = ( 0.5000000 0.4939024 0.5060976), wk = 0.0025974 k( 326) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025974 k( 327) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025974 k( 328) = ( 0.4965278 0.4965278 0.5069444), wk = 0.0025974 k( 329) = ( 0.4930556 0.4930556 0.5138889), wk = 0.0025974 k( 330) = ( 0.4895833 0.4895833 0.5208333), wk = 0.0025974 k( 331) = ( 0.4861111 0.4861111 0.5277778), wk = 0.0025974 k( 332) = ( 0.4826389 0.4826389 0.5347222), wk = 0.0025974 k( 333) = ( 0.4791667 0.4791667 0.5416667), wk = 0.0025974 k( 334) = ( 0.4756944 0.4756944 0.5486111), wk = 0.0025974 k( 335) = ( 0.4722222 0.4722222 0.5555556), wk = 0.0025974 k( 336) = ( 0.4687500 0.4687500 0.5625000), wk = 0.0025974 k( 337) = ( 0.4652778 0.4652778 0.5694444), wk = 0.0025974 k( 338) = ( 0.4618056 0.4618056 0.5763889), wk = 0.0025974 k( 339) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0025974 k( 340) = ( 0.4548611 0.4548611 0.5902778), wk = 0.0025974 k( 341) = ( 0.4513889 0.4513889 0.5972222), wk = 0.0025974 k( 342) = ( 0.4479167 0.4479167 0.6041667), wk = 0.0025974 k( 343) = ( 0.4444444 0.4444444 0.6111111), wk = 0.0025974 k( 344) = ( 0.4409722 0.4409722 0.6180556), wk = 0.0025974 k( 345) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0025974 k( 346) = ( 0.4340278 0.4340278 0.6319444), wk = 0.0025974 k( 347) = ( 0.4305556 0.4305556 0.6388889), wk = 0.0025974 k( 348) = ( 0.4270833 0.4270833 0.6458333), wk = 0.0025974 k( 349) = ( 0.4236111 0.4236111 0.6527778), wk = 0.0025974 k( 350) = ( 0.4201389 0.4201389 0.6597222), wk = 0.0025974 k( 351) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0025974 k( 352) = ( 0.4131944 0.4131944 0.6736111), wk = 0.0025974 k( 353) = ( 0.4097222 0.4097222 0.6805556), wk = 0.0025974 k( 354) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0025974 k( 355) = ( 0.4027778 0.4027778 0.6944444), wk = 0.0025974 k( 356) = ( 0.3993056 0.3993056 0.7013889), wk = 0.0025974 k( 357) = ( 0.3958333 0.3958333 0.7083333), wk = 0.0025974 k( 358) = ( 0.3923611 0.3923611 0.7152778), wk = 0.0025974 k( 359) = ( 0.3888889 0.3888889 0.7222222), wk = 0.0025974 k( 360) = ( 0.3854167 0.3854167 0.7291667), wk = 0.0025974 k( 361) = ( 0.3819444 0.3819444 0.7361111), wk = 0.0025974 k( 362) = ( 0.3784722 0.3784722 0.7430556), wk = 0.0025974 k( 363) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0025974 k( 364) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0025974 k( 365) = ( 0.6190476 0.2380952 0.6190476), wk = 0.0025974 k( 366) = ( 0.6130952 0.2261905 0.6130952), wk = 0.0025974 k( 367) = ( 0.6071429 0.2142857 0.6071429), wk = 0.0025974 k( 368) = ( 0.6011905 0.2023809 0.6011905), wk = 0.0025974 k( 369) = ( 0.5952381 0.1904762 0.5952381), wk = 0.0025974 k( 370) = ( 0.5892857 0.1785714 0.5892857), wk = 0.0025974 k( 371) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0025974 k( 372) = ( 0.5773810 0.1547619 0.5773810), wk = 0.0025974 k( 373) = ( 0.5714286 0.1428571 0.5714286), wk = 0.0025974 k( 374) = ( 0.5654762 0.1309524 0.5654762), wk = 0.0025974 k( 375) = ( 0.5595238 0.1190476 0.5595238), wk = 0.0025974 k( 376) = ( 0.5535714 0.1071429 0.5535714), wk = 0.0025974 k( 377) = ( 0.5476190 0.0952381 0.5476191), wk = 0.0025974 k( 378) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0025974 k( 379) = ( 0.5357143 0.0714286 0.5357143), wk = 0.0025974 k( 380) = ( 0.5297619 0.0595238 0.5297619), wk = 0.0025974 k( 381) = ( 0.5238095 0.0476190 0.5238095), wk = 0.0025974 k( 382) = ( 0.5178571 0.0357143 0.5178571), wk = 0.0025974 k( 383) = ( 0.5119048 0.0238095 0.5119048), wk = 0.0025974 k( 384) = ( 0.5059524 0.0119048 0.5059524), wk = 0.0025974 k( 385) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025974 Dense grid: 35053 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 16625 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 114, 24) NL pseudopotentials 0.02 Mb ( 57, 28) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 974) G-vector shells 0.00 Mb ( 289) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 114, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.02 Mb ( 28, 2, 24) Check: negative/imaginary core charge= -0.000011 0.000000 The potential is recalculated from file : ./MgSe.save/charge-density.dat Starting wfc are 18 randomized atomic wfcs + 6 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.1 secs Computing kpt #: 2 total cpu time spent up to now is 1.2 secs Computing kpt #: 3 total cpu time spent up to now is 1.3 secs Computing kpt #: 4 total cpu time spent up to now is 1.4 secs Computing kpt #: 5 total cpu time spent up to now is 1.5 secs Computing kpt #: 6 total cpu time spent up to now is 1.6 secs Computing kpt #: 7 total cpu time spent up to now is 1.6 secs Computing kpt #: 8 total cpu time spent up to now is 1.7 secs Computing kpt #: 9 total cpu time spent up to now is 1.8 secs Computing kpt #: 10 total cpu time spent up to now is 1.9 secs Computing kpt #: 11 total cpu time spent up to now is 2.0 secs Computing kpt #: 12 total cpu time spent up to now is 2.1 secs Computing kpt #: 13 total cpu time spent up to now is 2.2 secs Computing kpt #: 14 total cpu time spent up to now is 2.3 secs Computing kpt #: 15 total cpu time spent up to now is 2.3 secs Computing kpt #: 16 total cpu time spent up to now is 2.4 secs Computing kpt #: 17 total cpu time spent up to now is 2.5 secs Computing kpt #: 18 total cpu time spent up to now is 2.6 secs Computing kpt #: 19 total cpu time spent up to now is 2.7 secs Computing kpt #: 20 total cpu time spent up to now is 2.8 secs Computing kpt #: 21 total cpu time spent up to now is 2.8 secs Computing kpt #: 22 total cpu time spent up to now is 2.9 secs Computing kpt #: 23 total cpu time spent up to now is 3.0 secs Computing kpt #: 24 total cpu time spent up to now is 3.1 secs Computing kpt #: 25 total cpu time spent up to now is 3.2 secs Computing kpt #: 26 total cpu time spent up to now is 3.4 secs Computing kpt #: 27 total cpu time spent up to now is 3.5 secs Computing kpt #: 28 total cpu time spent up to now is 3.6 secs Computing kpt #: 29 total cpu time spent up to now is 3.7 secs Computing kpt #: 30 total cpu time spent up to now is 3.8 secs Computing kpt #: 31 total cpu time spent up to now is 3.9 secs Computing kpt #: 32 total cpu time spent up to now is 4.1 secs Computing kpt #: 33 total cpu time spent up to now is 4.2 secs Computing kpt #: 34 total cpu time spent up to now is 4.3 secs Computing kpt #: 35 total cpu time spent up to now is 4.4 secs Computing kpt #: 36 total cpu time spent up to now is 4.5 secs Computing kpt #: 37 total cpu time spent up to now is 4.6 secs Computing kpt #: 38 total cpu time spent up to now is 4.8 secs Computing kpt #: 39 total cpu time spent up to now is 4.9 secs Computing kpt #: 40 total cpu time spent up to now is 5.0 secs Computing kpt #: 41 total cpu time spent up to now is 5.1 secs Computing kpt #: 42 total cpu time spent up to now is 5.2 secs Computing kpt #: 43 total cpu time spent up to now is 5.3 secs Computing kpt #: 44 total cpu time spent up to now is 5.4 secs Computing kpt #: 45 total cpu time spent up to now is 5.6 secs Computing kpt #: 46 total cpu time spent up to now is 5.7 secs Computing kpt #: 47 total cpu time spent up to now is 5.8 secs Computing kpt #: 48 total cpu time spent up to now is 5.8 secs Computing kpt #: 49 total cpu time spent up to now is 5.9 secs Computing kpt #: 50 total cpu time spent up to now is 6.0 secs Computing kpt #: 51 total cpu time spent up to now is 6.1 secs Computing kpt #: 52 total cpu time spent up to now is 6.2 secs Computing kpt #: 53 total cpu time spent up to now is 6.3 secs Computing kpt #: 54 total cpu time spent up to now is 6.4 secs Computing kpt #: 55 total cpu time spent up to now is 6.5 secs Computing kpt #: 56 total cpu time spent up to now is 6.6 secs Computing kpt #: 57 total cpu time spent up to now is 6.7 secs Computing kpt #: 58 total cpu time spent up to now is 6.8 secs Computing kpt #: 59 total cpu time spent up to now is 6.9 secs Computing kpt #: 60 total cpu time spent up to now is 7.0 secs Computing kpt #: 61 total cpu time spent up to now is 7.1 secs Computing kpt #: 62 total cpu time spent up to now is 7.2 secs Computing kpt #: 63 total cpu time spent up to now is 7.3 secs Computing kpt #: 64 total cpu time spent up to now is 7.4 secs Computing kpt #: 65 total cpu time spent up to now is 7.5 secs Computing kpt #: 66 total cpu time spent up to now is 7.6 secs Computing kpt #: 67 total cpu time spent up to now is 7.7 secs Computing kpt #: 68 total cpu time spent up to now is 7.7 secs Computing kpt #: 69 total cpu time spent up to now is 7.8 secs Computing kpt #: 70 total cpu time spent up to now is 7.9 secs Computing kpt #: 71 total cpu time spent up to now is 8.0 secs Computing kpt #: 72 total cpu time spent up to now is 8.1 secs Computing kpt #: 73 total cpu time spent up to now is 8.1 secs Computing kpt #: 74 total cpu time spent up to now is 8.2 secs Computing kpt #: 75 total cpu time spent up to now is 8.3 secs Computing kpt #: 76 total cpu time spent up to now is 8.4 secs Computing kpt #: 77 total cpu time spent up to now is 8.4 secs Computing kpt #: 78 total cpu time spent up to now is 8.5 secs Computing kpt #: 79 total cpu time spent up to now is 8.6 secs Computing kpt #: 80 total cpu time spent up to now is 8.7 secs Computing kpt #: 81 total cpu time spent up to now is 8.7 secs Computing kpt #: 82 total cpu time spent up to now is 8.8 secs Computing kpt #: 83 total cpu time spent up to now is 8.9 secs Computing kpt #: 84 total cpu time spent up to now is 9.0 secs Computing kpt #: 85 total cpu time spent up to now is 9.1 secs Computing kpt #: 86 total cpu time spent up to now is 9.1 secs Computing kpt #: 87 total cpu time spent up to now is 9.2 secs Computing kpt #: 88 total cpu time spent up to now is 9.3 secs Computing kpt #: 89 total cpu time spent up to now is 9.4 secs Computing kpt #: 90 total cpu time spent up to now is 9.4 secs Computing kpt #: 91 total cpu time spent up to now is 9.5 secs Computing kpt #: 92 total cpu time spent up to now is 9.6 secs Computing kpt #: 93 total cpu time spent up to now is 9.7 secs Computing kpt #: 94 total cpu time spent up to now is 9.7 secs Computing kpt #: 95 total cpu time spent up to now is 9.8 secs Computing kpt #: 96 total cpu time spent up to now is 9.9 secs Computing kpt #: 97 total cpu time spent up to now is 10.0 secs Computing kpt #: 98 total cpu time spent up to now is 10.0 secs Computing kpt #: 99 total cpu time spent up to now is 10.1 secs Computing kpt #: 100 total cpu time spent up to now is 10.2 secs Computing kpt #: 101 total cpu time spent up to now is 10.3 secs Computing kpt #: 102 total cpu time spent up to now is 10.4 secs Computing kpt #: 103 total cpu time spent up to now is 10.4 secs Computing kpt #: 104 total cpu time spent up to now is 10.5 secs Computing kpt #: 105 total cpu time spent up to now is 10.6 secs Computing kpt #: 106 total cpu time spent up to now is 10.7 secs Computing kpt #: 107 total cpu time spent up to now is 10.8 secs Computing kpt #: 108 total cpu time spent up to now is 10.8 secs Computing kpt #: 109 total cpu time spent up to now is 10.9 secs Computing kpt #: 110 total cpu time spent up to now is 11.0 secs Computing kpt #: 111 total cpu time spent up to now is 11.1 secs Computing kpt #: 112 total cpu time spent up to now is 11.1 secs Computing kpt #: 113 total cpu time spent up to now is 11.2 secs Computing kpt #: 114 total cpu time spent up to now is 11.3 secs Computing kpt #: 115 total cpu time spent up to now is 11.4 secs Computing kpt #: 116 total cpu time spent up to now is 11.5 secs Computing kpt #: 117 total cpu time spent up to now is 11.5 secs Computing kpt #: 118 total cpu time spent up to now is 11.6 secs Computing kpt #: 119 total cpu time spent up to now is 11.7 secs Computing kpt #: 120 total cpu time spent up to now is 11.8 secs Computing kpt #: 121 total cpu time spent up to now is 11.8 secs Computing kpt #: 122 total cpu time spent up to now is 11.9 secs Computing kpt #: 123 total cpu time spent up to now is 12.0 secs Computing kpt #: 124 total cpu time spent up to now is 12.1 secs Computing kpt #: 125 total cpu time spent up to now is 12.1 secs Computing kpt #: 126 total cpu time spent up to now is 12.2 secs Computing kpt #: 127 total cpu time spent up to now is 12.3 secs Computing kpt #: 128 total cpu time spent up to now is 12.4 secs Computing kpt #: 129 total cpu time spent up to now is 12.4 secs Computing kpt #: 130 total cpu time spent up to now is 12.5 secs Computing kpt #: 131 total cpu time spent up to now is 12.6 secs Computing kpt #: 132 total cpu time spent up to now is 12.6 secs Computing kpt #: 133 total cpu time spent up to now is 12.7 secs Computing kpt #: 134 total cpu time spent up to now is 12.8 secs Computing kpt #: 135 total cpu time spent up to now is 12.9 secs Computing kpt #: 136 total cpu time spent up to now is 12.9 secs Computing kpt #: 137 total cpu time spent up to now is 13.0 secs Computing kpt #: 138 total cpu time spent up to now is 13.1 secs Computing kpt #: 139 total cpu time spent up to now is 13.2 secs Computing kpt #: 140 total cpu time spent up to now is 13.2 secs Computing kpt #: 141 total cpu time spent up to now is 13.3 secs Computing kpt #: 142 total cpu time spent up to now is 13.4 secs Computing kpt #: 143 total cpu time spent up to now is 13.5 secs Computing kpt #: 144 total cpu time spent up to now is 13.5 secs Computing kpt #: 145 total cpu time spent up to now is 13.6 secs Computing kpt #: 146 total cpu time spent up to now is 13.7 secs Computing kpt #: 147 total cpu time spent up to now is 13.8 secs Computing kpt #: 148 total cpu time spent up to now is 13.9 secs Computing kpt #: 149 total cpu time spent up to now is 14.0 secs Computing kpt #: 150 total cpu time spent up to now is 14.0 secs Computing kpt #: 151 total cpu time spent up to now is 14.1 secs Computing kpt #: 152 total cpu time spent up to now is 14.2 secs Computing kpt #: 153 total cpu time spent up to now is 14.3 secs Computing kpt #: 154 total cpu time spent up to now is 14.4 secs Computing kpt #: 155 total cpu time spent up to now is 14.5 secs Computing kpt #: 156 total cpu time spent up to now is 14.6 secs Computing kpt #: 157 total cpu time spent up to now is 14.7 secs Computing kpt #: 158 total cpu time spent up to now is 14.8 secs Computing kpt #: 159 total cpu time spent up to now is 14.9 secs Computing kpt #: 160 total cpu time spent up to now is 15.0 secs Computing kpt #: 161 total cpu time spent up to now is 15.1 secs Computing kpt #: 162 total cpu time spent up to now is 15.2 secs Computing kpt #: 163 total cpu time spent up to now is 15.3 secs Computing kpt #: 164 total cpu time spent up to now is 15.4 secs Computing kpt #: 165 total cpu time spent up to now is 15.5 secs Computing kpt #: 166 total cpu time spent up to now is 15.5 secs Computing kpt #: 167 total cpu time spent up to now is 15.6 secs Computing kpt #: 168 total cpu time spent up to now is 15.7 secs Computing kpt #: 169 total cpu time spent up to now is 15.8 secs Computing kpt #: 170 total cpu time spent up to now is 15.9 secs Computing kpt #: 171 total cpu time spent up to now is 16.0 secs Computing kpt #: 172 total cpu time spent up to now is 16.1 secs Computing kpt #: 173 total cpu time spent up to now is 16.2 secs Computing kpt #: 174 total cpu time spent up to now is 16.2 secs Computing kpt #: 175 total cpu time spent up to now is 16.3 secs Computing kpt #: 176 total cpu time spent up to now is 16.4 secs Computing kpt #: 177 total cpu time spent up to now is 16.5 secs Computing kpt #: 178 total cpu time spent up to now is 16.6 secs Computing kpt #: 179 total cpu time spent up to now is 16.7 secs Computing kpt #: 180 total cpu time spent up to now is 16.8 secs Computing kpt #: 181 total cpu time spent up to now is 16.9 secs Computing kpt #: 182 total cpu time spent up to now is 16.9 secs Computing kpt #: 183 total cpu time spent up to now is 17.0 secs Computing kpt #: 184 total cpu time spent up to now is 17.1 secs Computing kpt #: 185 total cpu time spent up to now is 17.2 secs Computing kpt #: 186 total cpu time spent up to now is 17.3 secs Computing kpt #: 187 total cpu time spent up to now is 17.4 secs Computing kpt #: 188 total cpu time spent up to now is 17.5 secs Computing kpt #: 189 total cpu time spent up to now is 17.6 secs Computing kpt #: 190 total cpu time spent up to now is 17.6 secs Computing kpt #: 191 total cpu time spent up to now is 17.7 secs Computing kpt #: 192 total cpu time spent up to now is 17.8 secs Computing kpt #: 193 total cpu time spent up to now is 17.9 secs Computing kpt #: 194 total cpu time spent up to now is 18.0 secs Computing kpt #: 195 total cpu time spent up to now is 18.1 secs Computing kpt #: 196 total cpu time spent up to now is 18.1 secs Computing kpt #: 197 total cpu time spent up to now is 18.2 secs Computing kpt #: 198 total cpu time spent up to now is 18.3 secs Computing kpt #: 199 total cpu time spent up to now is 18.4 secs Computing kpt #: 200 total cpu time spent up to now is 18.5 secs Computing kpt #: 201 total cpu time spent up to now is 18.5 secs Computing kpt #: 202 total cpu time spent up to now is 18.6 secs Computing kpt #: 203 total cpu time spent up to now is 18.7 secs Computing kpt #: 204 total cpu time spent up to now is 18.8 secs Computing kpt #: 205 total cpu time spent up to now is 18.8 secs Computing kpt #: 206 total cpu time spent up to now is 18.9 secs Computing kpt #: 207 total cpu time spent up to now is 19.0 secs Computing kpt #: 208 total cpu time spent up to now is 19.1 secs Computing kpt #: 209 total cpu time spent up to now is 19.1 secs Computing kpt #: 210 total cpu time spent up to now is 19.2 secs Computing kpt #: 211 total cpu time spent up to now is 19.3 secs Computing kpt #: 212 total cpu time spent up to now is 19.4 secs Computing kpt #: 213 total cpu time spent up to now is 19.5 secs Computing kpt #: 214 total cpu time spent up to now is 19.5 secs Computing kpt #: 215 total cpu time spent up to now is 19.6 secs Computing kpt #: 216 total cpu time spent up to now is 19.7 secs Computing kpt #: 217 total cpu time spent up to now is 19.8 secs Computing kpt #: 218 total cpu time spent up to now is 19.8 secs Computing kpt #: 219 total cpu time spent up to now is 19.9 secs Computing kpt #: 220 total cpu time spent up to now is 20.0 secs Computing kpt #: 221 total cpu time spent up to now is 20.1 secs Computing kpt #: 222 total cpu time spent up to now is 20.2 secs Computing kpt #: 223 total cpu time spent up to now is 20.2 secs Computing kpt #: 224 total cpu time spent up to now is 20.3 secs Computing kpt #: 225 total cpu time spent up to now is 20.4 secs Computing kpt #: 226 total cpu time spent up to now is 20.5 secs Computing kpt #: 227 total cpu time spent up to now is 20.6 secs Computing kpt #: 228 total cpu time spent up to now is 20.6 secs Computing kpt #: 229 total cpu time spent up to now is 20.7 secs Computing kpt #: 230 total cpu time spent up to now is 20.8 secs Computing kpt #: 231 total cpu time spent up to now is 20.9 secs Computing kpt #: 232 total cpu time spent up to now is 21.0 secs Computing kpt #: 233 total cpu time spent up to now is 21.0 secs Computing kpt #: 234 total cpu time spent up to now is 21.1 secs Computing kpt #: 235 total cpu time spent up to now is 21.2 secs Computing kpt #: 236 total cpu time spent up to now is 21.3 secs Computing kpt #: 237 total cpu time spent up to now is 21.4 secs Computing kpt #: 238 total cpu time spent up to now is 21.4 secs Computing kpt #: 239 total cpu time spent up to now is 21.5 secs Computing kpt #: 240 total cpu time spent up to now is 21.6 secs Computing kpt #: 241 total cpu time spent up to now is 21.7 secs Computing kpt #: 242 total cpu time spent up to now is 21.8 secs Computing kpt #: 243 total cpu time spent up to now is 21.8 secs Computing kpt #: 244 total cpu time spent up to now is 21.9 secs Computing kpt #: 245 total cpu time spent up to now is 22.0 secs Computing kpt #: 246 total cpu time spent up to now is 22.1 secs Computing kpt #: 247 total cpu time spent up to now is 22.2 secs Computing kpt #: 248 total cpu time spent up to now is 22.2 secs Computing kpt #: 249 total cpu time spent up to now is 22.3 secs Computing kpt #: 250 total cpu time spent up to now is 22.4 secs Computing kpt #: 251 total cpu time spent up to now is 22.5 secs Computing kpt #: 252 total cpu time spent up to now is 22.6 secs Computing kpt #: 253 total cpu time spent up to now is 22.6 secs Computing kpt #: 254 total cpu time spent up to now is 22.7 secs Computing kpt #: 255 total cpu time spent up to now is 22.8 secs Computing kpt #: 256 total cpu time spent up to now is 22.9 secs Computing kpt #: 257 total cpu time spent up to now is 22.9 secs Computing kpt #: 258 total cpu time spent up to now is 23.0 secs Computing kpt #: 259 total cpu time spent up to now is 23.1 secs Computing kpt #: 260 total cpu time spent up to now is 23.2 secs Computing kpt #: 261 total cpu time spent up to now is 23.3 secs Computing kpt #: 262 total cpu time spent up to now is 23.3 secs Computing kpt #: 263 total cpu time spent up to now is 23.4 secs Computing kpt #: 264 total cpu time spent up to now is 23.5 secs Computing kpt #: 265 total cpu time spent up to now is 23.6 secs Computing kpt #: 266 total cpu time spent up to now is 23.7 secs Computing kpt #: 267 total cpu time spent up to now is 23.7 secs Computing kpt #: 268 total cpu time spent up to now is 23.8 secs Computing kpt #: 269 total cpu time spent up to now is 23.9 secs Computing kpt #: 270 total cpu time spent up to now is 24.0 secs Computing kpt #: 271 total cpu time spent up to now is 24.1 secs Computing kpt #: 272 total cpu time spent up to now is 24.1 secs Computing kpt #: 273 total cpu time spent up to now is 24.2 secs Computing kpt #: 274 total cpu time spent up to now is 24.3 secs Computing kpt #: 275 total cpu time spent up to now is 24.4 secs Computing kpt #: 276 total cpu time spent up to now is 24.4 secs Computing kpt #: 277 total cpu time spent up to now is 24.5 secs Computing kpt #: 278 total cpu time spent up to now is 24.6 secs Computing kpt #: 279 total cpu time spent up to now is 24.7 secs Computing kpt #: 280 total cpu time spent up to now is 24.7 secs Computing kpt #: 281 total cpu time spent up to now is 24.8 secs Computing kpt #: 282 total cpu time spent up to now is 24.9 secs Computing kpt #: 283 total cpu time spent up to now is 25.0 secs Computing kpt #: 284 total cpu time spent up to now is 25.0 secs Computing kpt #: 285 total cpu time spent up to now is 25.1 secs Computing kpt #: 286 total cpu time spent up to now is 25.2 secs Computing kpt #: 287 total cpu time spent up to now is 25.3 secs Computing kpt #: 288 total cpu time spent up to now is 25.3 secs Computing kpt #: 289 total cpu time spent up to now is 25.4 secs Computing kpt #: 290 total cpu time spent up to now is 25.5 secs Computing kpt #: 291 total cpu time spent up to now is 25.6 secs Computing kpt #: 292 total cpu time spent up to now is 25.6 secs Computing kpt #: 293 total cpu time spent up to now is 25.7 secs Computing kpt #: 294 total cpu time spent up to now is 25.8 secs Computing kpt #: 295 total cpu time spent up to now is 25.9 secs Computing kpt #: 296 total cpu time spent up to now is 25.9 secs Computing kpt #: 297 total cpu time spent up to now is 26.0 secs Computing kpt #: 298 total cpu time spent up to now is 26.1 secs Computing kpt #: 299 total cpu time spent up to now is 26.2 secs Computing kpt #: 300 total cpu time spent up to now is 26.2 secs Computing kpt #: 301 total cpu time spent up to now is 26.3 secs Computing kpt #: 302 total cpu time spent up to now is 26.4 secs Computing kpt #: 303 total cpu time spent up to now is 26.5 secs Computing kpt #: 304 total cpu time spent up to now is 26.6 secs Computing kpt #: 305 total cpu time spent up to now is 26.6 secs Computing kpt #: 306 total cpu time spent up to now is 26.7 secs Computing kpt #: 307 total cpu time spent up to now is 26.8 secs Computing kpt #: 308 total cpu time spent up to now is 26.9 secs Computing kpt #: 309 total cpu time spent up to now is 26.9 secs Computing kpt #: 310 total cpu time spent up to now is 27.0 secs Computing kpt #: 311 total cpu time spent up to now is 27.1 secs Computing kpt #: 312 total cpu time spent up to now is 27.2 secs Computing kpt #: 313 total cpu time spent up to now is 27.3 secs Computing kpt #: 314 total cpu time spent up to now is 27.3 secs Computing kpt #: 315 total cpu time spent up to now is 27.4 secs Computing kpt #: 316 total cpu time spent up to now is 27.5 secs Computing kpt #: 317 total cpu time spent up to now is 27.6 secs Computing kpt #: 318 total cpu time spent up to now is 27.7 secs Computing kpt #: 319 total cpu time spent up to now is 27.7 secs Computing kpt #: 320 total cpu time spent up to now is 27.8 secs Computing kpt #: 321 total cpu time spent up to now is 27.9 secs Computing kpt #: 322 total cpu time spent up to now is 28.0 secs Computing kpt #: 323 total cpu time spent up to now is 28.1 secs Computing kpt #: 324 total cpu time spent up to now is 28.1 secs Computing kpt #: 325 total cpu time spent up to now is 28.2 secs Computing kpt #: 326 total cpu time spent up to now is 28.3 secs Computing kpt #: 327 total cpu time spent up to now is 28.4 secs Computing kpt #: 328 total cpu time spent up to now is 28.5 secs Computing kpt #: 329 total cpu time spent up to now is 28.5 secs Computing kpt #: 330 total cpu time spent up to now is 28.6 secs Computing kpt #: 331 total cpu time spent up to now is 28.7 secs Computing kpt #: 332 total cpu time spent up to now is 28.8 secs Computing kpt #: 333 total cpu time spent up to now is 28.9 secs Computing kpt #: 334 total cpu time spent up to now is 28.9 secs Computing kpt #: 335 total cpu time spent up to now is 29.0 secs Computing kpt #: 336 total cpu time spent up to now is 29.1 secs Computing kpt #: 337 total cpu time spent up to now is 29.2 secs Computing kpt #: 338 total cpu time spent up to now is 29.3 secs Computing kpt #: 339 total cpu time spent up to now is 29.3 secs Computing kpt #: 340 total cpu time spent up to now is 29.4 secs Computing kpt #: 341 total cpu time spent up to now is 29.5 secs Computing kpt #: 342 total cpu time spent up to now is 29.6 secs Computing kpt #: 343 total cpu time spent up to now is 29.7 secs Computing kpt #: 344 total cpu time spent up to now is 29.7 secs Computing kpt #: 345 total cpu time spent up to now is 29.8 secs Computing kpt #: 346 total cpu time spent up to now is 29.9 secs Computing kpt #: 347 total cpu time spent up to now is 30.0 secs Computing kpt #: 348 total cpu time spent up to now is 30.1 secs Computing kpt #: 349 total cpu time spent up to now is 30.1 secs Computing kpt #: 350 total cpu time spent up to now is 30.2 secs Computing kpt #: 351 total cpu time spent up to now is 30.3 secs Computing kpt #: 352 total cpu time spent up to now is 30.4 secs Computing kpt #: 353 total cpu time spent up to now is 30.5 secs Computing kpt #: 354 total cpu time spent up to now is 30.5 secs Computing kpt #: 355 total cpu time spent up to now is 30.6 secs Computing kpt #: 356 total cpu time spent up to now is 30.7 secs Computing kpt #: 357 total cpu time spent up to now is 30.8 secs Computing kpt #: 358 total cpu time spent up to now is 30.8 secs Computing kpt #: 359 total cpu time spent up to now is 30.9 secs Computing kpt #: 360 total cpu time spent up to now is 31.0 secs Computing kpt #: 361 total cpu time spent up to now is 31.1 secs Computing kpt #: 362 total cpu time spent up to now is 31.2 secs Computing kpt #: 363 total cpu time spent up to now is 31.2 secs Computing kpt #: 364 total cpu time spent up to now is 31.3 secs Computing kpt #: 365 total cpu time spent up to now is 31.4 secs Computing kpt #: 366 total cpu time spent up to now is 31.6 secs Computing kpt #: 367 total cpu time spent up to now is 31.7 secs Computing kpt #: 368 total cpu time spent up to now is 31.7 secs Computing kpt #: 369 total cpu time spent up to now is 31.8 secs Computing kpt #: 370 total cpu time spent up to now is 31.9 secs Computing kpt #: 371 total cpu time spent up to now is 32.0 secs Computing kpt #: 372 total cpu time spent up to now is 32.1 secs Computing kpt #: 373 total cpu time spent up to now is 32.2 secs Computing kpt #: 374 total cpu time spent up to now is 32.3 secs Computing kpt #: 375 total cpu time spent up to now is 32.3 secs Computing kpt #: 376 total cpu time spent up to now is 32.4 secs Computing kpt #: 377 total cpu time spent up to now is 32.5 secs Computing kpt #: 378 total cpu time spent up to now is 32.6 secs Computing kpt #: 379 total cpu time spent up to now is 32.7 secs Computing kpt #: 380 total cpu time spent up to now is 32.8 secs Computing kpt #: 381 total cpu time spent up to now is 32.9 secs Computing kpt #: 382 total cpu time spent up to now is 33.0 secs Computing kpt #: 383 total cpu time spent up to now is 33.1 secs Computing kpt #: 384 total cpu time spent up to now is 33.2 secs Computing kpt #: 385 total cpu time spent up to now is 33.3 secs ethr = 6.25E-08, avg # of iterations = 13.2 total cpu time spent up to now is 33.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev): -69.1187 -69.1187 -36.0586 -36.0586 -35.7702 -35.7702 -35.7702 -35.7702 -6.7204 -6.7204 5.9352 5.9352 6.3587 6.3587 6.3587 6.3587 8.8272 8.8272 13.6300 13.6300 13.6300 13.6300 13.6300 13.6300 k = 0.0086-0.0050 0.0070 ( 2085 PWs) bands (ev): -69.1187 -69.1187 -36.0586 -36.0586 -35.7702 -35.7702 -35.7702 -35.7702 -6.7196 -6.7196 5.9313 5.9313 6.3516 6.3516 6.3568 6.3568 8.8375 8.8375 13.6232 13.6232 13.6336 13.6336 13.6337 13.6337 k = 0.0172-0.0100 0.0141 ( 2085 PWs) bands (ev): -69.1187 -69.1187 -36.0586 -36.0586 -35.7702 -35.7702 -35.7702 -35.7702 -6.7170 -6.7170 5.9196 5.9196 6.3310 6.3310 6.3508 6.3508 8.8679 8.8679 13.6029 13.6029 13.6441 13.6441 13.6448 13.6448 k = 0.0259-0.0149 0.0211 ( 2085 PWs) bands (ev): -69.1187 -69.1187 -36.0586 -36.0586 -35.7702 -35.7702 -35.7702 -35.7702 -6.7126 -6.7126 5.8994 5.8994 6.2987 6.2987 6.3410 6.3410 8.9172 8.9172 13.5698 13.5698 13.6615 13.6615 13.6632 13.6632 k = 0.0345-0.0199 0.0282 ( 2089 PWs) bands (ev): -69.1187 -69.1187 -36.0586 -36.0586 -35.7703 -35.7703 -35.7702 -35.7702 -6.7066 -6.7066 5.8699 5.8699 6.2573 6.2573 6.3274 6.3274 8.9834 8.9834 13.5249 13.5249 13.6859 13.6859 13.6887 13.6887 k = 0.0431-0.0249 0.0352 ( 2089 PWs) bands (ev): -69.1187 -69.1187 -36.0586 -36.0586 -35.7703 -35.7703 -35.7702 -35.7702 -6.6988 -6.6988 5.8301 5.8301 6.2101 6.2101 6.3101 6.3101 9.0644 9.0644 13.4694 13.4694 13.7169 13.7169 13.7214 13.7214 k = 0.0517-0.0299 0.0422 ( 2089 PWs) bands (ev): -69.1187 -69.1187 -36.0586 -36.0586 -35.7703 -35.7703 -35.7703 -35.7703 -6.6893 -6.6893 5.7790 5.7790 6.1604 6.1604 6.2893 6.2893 9.1580 9.1580 13.4046 13.4046 13.7545 13.7545 13.7609 13.7609 k = 0.0603-0.0348 0.0493 ( 2089 PWs) bands (ev): -69.1187 -69.1187 -36.0587 -36.0587 -35.7703 -35.7703 -35.7703 -35.7703 -6.6782 -6.6782 5.7163 5.7163 6.1105 6.1105 6.2650 6.2650 9.2620 9.2620 13.3319 13.3319 13.7985 13.7985 13.8071 13.8071 k = 0.0690-0.0398 0.0563 ( 2089 PWs) bands (ev): -69.1187 -69.1187 -36.0587 -36.0587 -35.7704 -35.7704 -35.7703 -35.7703 -6.6654 -6.6654 5.6425 5.6425 6.0618 6.0618 6.2375 6.2375 9.3745 9.3745 13.2525 13.2525 13.8485 13.8485 13.8597 13.8597 k = 0.0776-0.0448 0.0633 ( 2089 PWs) bands (ev): -69.1187 -69.1187 -36.0587 -36.0587 -35.7704 -35.7704 -35.7703 -35.7703 -6.6509 -6.6509 5.5589 5.5589 6.0147 6.0147 6.2070 6.2070 9.4937 9.4937 13.1678 13.1678 13.9045 13.9045 13.9184 13.9184 k = 0.0862-0.0498 0.0704 ( 2081 PWs) bands (ev): -69.1187 -69.1187 -36.0587 -36.0587 -35.7704 -35.7704 -35.7703 -35.7703 -6.6348 -6.6348 5.4673 5.4673 5.9689 5.9689 6.1737 6.1737 9.6179 9.6179 13.0788 13.0788 13.9661 13.9661 13.9830 13.9830 k = 0.0948-0.0547 0.0774 ( 2085 PWs) bands (ev): -69.1187 -69.1187 -36.0588 -36.0588 -35.7705 -35.7705 -35.7704 -35.7704 -6.6171 -6.6171 5.3694 5.3694 5.9238 5.9238 6.1378 6.1378 9.7458 9.7458 12.9864 12.9864 14.0330 14.0330 14.0532 14.0532 k = 0.1034-0.0597 0.0845 ( 2077 PWs) bands (ev): -69.1186 -69.1186 -36.0588 -36.0588 -35.7705 -35.7705 -35.7704 -35.7704 -6.5979 -6.5979 5.2669 5.2669 5.8789 5.8789 6.0996 6.0996 9.8757 9.8757 12.8916 12.8916 14.1049 14.1049 14.1286 14.1286 k = 0.1121-0.0647 0.0915 ( 2077 PWs) bands (ev): -69.1186 -69.1186 -36.0588 -36.0588 -35.7705 -35.7705 -35.7704 -35.7704 -6.5771 -6.5771 5.1610 5.1610 5.8337 5.8337 6.0592 6.0592 10.0061 10.0061 12.7949 12.7949 14.0969 14.0969 14.1820 14.1820 k = 0.1207-0.0697 0.0985 ( 2085 PWs) bands (ev): -69.1186 -69.1186 -36.0589 -36.0589 -35.7706 -35.7706 -35.7704 -35.7704 -6.5548 -6.5548 5.0528 5.0528 5.7881 5.7881 6.0169 6.0169 10.1355 10.1355 12.6972 12.6972 13.9217 13.9217 14.2629 14.2629 k = 0.1293-0.0747 0.1056 ( 2085 PWs) bands (ev): -69.1186 -69.1186 -36.0589 -36.0589 -35.7707 -35.7707 -35.7704 -35.7704 -6.5311 -6.5311 4.9431 4.9431 5.7420 5.7420 5.9730 5.9730 10.2620 10.2620 12.5988 12.5988 13.7544 13.7544 14.3480 14.3480 k = 0.1379-0.0796 0.1126 ( 2085 PWs) bands (ev): -69.1186 -69.1186 -36.0589 -36.0589 -35.7707 -35.7707 -35.7705 -35.7705 -6.5059 -6.5059 4.8325 4.8325 5.6952 5.6952 5.9276 5.9276 10.3833 10.3833 12.5003 12.5003 13.5973 13.5973 14.4369 14.4369 k = 0.1466-0.0846 0.1197 ( 2085 PWs) bands (ev): -69.1186 -69.1186 -36.0590 -36.0590 -35.7708 -35.7708 -35.7705 -35.7705 -6.4794 -6.4794 4.7216 4.7216 5.6478 5.6478 5.8810 5.8810 10.4966 10.4966 12.4020 12.4020 13.4531 13.4531 14.5293 14.5293 k = 0.1552-0.0896 0.1267 ( 2085 PWs) bands (ev): -69.1186 -69.1186 -36.0590 -36.0590 -35.7708 -35.7708 -35.7705 -35.7705 -6.4515 -6.4515 4.6107 4.6107 5.6000 5.6000 5.8333 5.8333 10.5987 10.5987 12.3043 12.3043 13.3250 13.3250 14.6248 14.6248 k = 0.1638-0.0946 0.1337 ( 2077 PWs) bands (ev): -69.1186 -69.1186 -36.0590 -36.0590 -35.7709 -35.7709 -35.7706 -35.7706 -6.4224 -6.4224 4.5004 4.5004 5.5516 5.5516 5.7849 5.7849 10.6855 10.6855 12.2074 12.2074 13.2172 13.2172 14.7231 14.7231 k = 0.1724-0.0995 0.1408 ( 2077 PWs) bands (ev): -69.1186 -69.1186 -36.0591 -36.0591 -35.7709 -35.7709 -35.7706 -35.7706 -6.3920 -6.3920 4.3907 4.3907 5.5030 5.5030 5.7358 5.7358 10.7526 10.7526 12.1116 12.1116 13.1338 13.1338 14.8239 14.8239 k = 0.1810-0.1045 0.1478 ( 2073 PWs) bands (ev): -69.1186 -69.1186 -36.0591 -36.0591 -35.7710 -35.7710 -35.7706 -35.7706 -6.3605 -6.3605 4.2820 4.2820 5.4541 5.4541 5.6863 5.6863 10.7956 10.7956 12.0172 12.0172 13.0792 13.0792 14.9270 14.9270 k = 0.1897-0.1095 0.1549 ( 2073 PWs) bands (ev): -69.1186 -69.1186 -36.0592 -36.0592 -35.7711 -35.7711 -35.7706 -35.7706 -6.3279 -6.3279 4.1744 4.1744 5.4051 5.4051 5.6365 5.6365 10.8112 10.8112 11.9242 11.9242 13.0569 13.0569 15.0320 15.0320 k = 0.1983-0.1145 0.1619 ( 2073 PWs) bands (ev): -69.1186 -69.1186 -36.0592 -36.0592 -35.7711 -35.7711 -35.7707 -35.7707 -6.2943 -6.2943 4.0682 4.0682 5.3562 5.3562 5.5867 5.5867 10.7983 10.7983 11.8329 11.8329 13.0679 13.0679 15.1386 15.1386 k = 0.2069-0.1195 0.1689 ( 2073 PWs) bands (ev): -69.1186 -69.1186 -36.0593 -36.0593 -35.7712 -35.7712 -35.7707 -35.7707 -6.2598 -6.2598 3.9635 3.9635 5.3074 5.3074 5.5369 5.5369 10.7581 10.7581 11.7434 11.7434 13.1109 13.1109 15.2468 15.2468 k = 0.2155-0.1244 0.1760 ( 2073 PWs) bands (ev): -69.1186 -69.1186 -36.0593 -36.0593 -35.7713 -35.7713 -35.7707 -35.7707 -6.2243 -6.2243 3.8604 3.8604 5.2589 5.2589 5.4874 5.4874 10.6941 10.6941 11.6558 11.6558 13.1827 13.1827 15.3562 15.3562 k = 0.2241-0.1294 0.1830 ( 2069 PWs) bands (ev): -69.1186 -69.1186 -36.0594 -36.0594 -35.7713 -35.7713 -35.7708 -35.7708 -6.1881 -6.1881 3.7591 3.7591 5.2108 5.2108 5.4382 5.4382 10.6108 10.6108 11.5702 11.5702 13.2786 13.2786 15.4666 15.4666 k = 0.2328-0.1344 0.1900 ( 2069 PWs) bands (ev): -69.1186 -69.1186 -36.0594 -36.0594 -35.7714 -35.7714 -35.7708 -35.7708 -6.1512 -6.1512 3.6596 3.6596 5.1633 5.1633 5.3895 5.3895 10.5128 10.5128 11.4867 11.4867 13.3941 13.3941 15.5779 15.5779 k = 0.2414-0.1394 0.1971 ( 2073 PWs) bands (ev): -69.1186 -69.1186 -36.0595 -36.0595 -35.7715 -35.7715 -35.7709 -35.7709 -6.1136 -6.1136 3.5621 3.5621 5.1163 5.1163 5.3413 5.3413 10.4041 10.4041 11.4053 11.4053 13.5252 13.5252 15.6898 15.6898 k = 0.2500-0.1443 0.2041 ( 2085 PWs) bands (ev): -69.1186 -69.1186 -36.0596 -36.0596 -35.7716 -35.7716 -35.7709 -35.7709 -6.0755 -6.0755 3.4666 3.4666 5.0701 5.0701 5.2940 5.2940 10.2880 10.2880 11.3263 11.3263 13.6684 13.6684 15.8023 15.8023 k = 0.2586-0.1493 0.2112 ( 2077 PWs) bands (ev): -69.1186 -69.1186 -36.0596 -36.0596 -35.7716 -35.7716 -35.7710 -35.7710 -6.0370 -6.0370 3.3733 3.3733 5.0247 5.0247 5.2474 5.2474 10.1673 10.1673 11.2495 11.2495 13.8215 13.8215 15.9152 15.9152 k = 0.2672-0.1543 0.2182 ( 2069 PWs) bands (ev): -69.1185 -69.1185 -36.0596 -36.0596 -35.7717 -35.7717 -35.7710 -35.7710 -5.9981 -5.9981 3.2823 3.2823 4.9802 4.9802 5.2018 5.2018 10.0439 10.0439 11.1752 11.1752 13.9821 13.9821 16.0284 16.0284 k = 0.2759-0.1593 0.2252 ( 2061 PWs) bands (ev): -69.1185 -69.1185 -36.0597 -36.0597 -35.7717 -35.7717 -35.7710 -35.7710 -5.9590 -5.9590 3.1935 3.1935 4.9367 4.9367 5.1572 5.1572 9.9195 9.9195 11.1033 11.1033 14.1486 14.1486 16.1418 16.1418 k = 0.2845-0.1642 0.2323 ( 2061 PWs) bands (ev): -69.1185 -69.1185 -36.0597 -36.0597 -35.7718 -35.7718 -35.7710 -35.7710 -5.9199 -5.9199 3.1072 3.1072 4.8943 4.8943 5.1137 5.1137 9.7952 9.7952 11.0338 11.0338 14.3200 14.3200 16.2552 16.2552 k = 0.2931-0.1692 0.2393 ( 2073 PWs) bands (ev): -69.1185 -69.1185 -36.0598 -36.0598 -35.7719 -35.7719 -35.7711 -35.7711 -5.8807 -5.8807 3.0232 3.0232 4.8530 4.8530 5.0714 5.0714 9.6720 9.6720 10.9668 10.9668 14.4949 14.4949 16.3685 16.3685 k = 0.3017-0.1742 0.2464 ( 2072 PWs) bands (ev): -69.1185 -69.1185 -36.0598 -36.0598 -35.7720 -35.7720 -35.7711 -35.7711 -5.8416 -5.8416 2.9419 2.9419 4.8129 4.8129 5.0304 5.0304 9.5507 9.5507 10.9024 10.9024 14.6729 14.6729 16.4817 16.4817 k = 0.3103-0.1792 0.2534 ( 2080 PWs) bands (ev): -69.1185 -69.1185 -36.0599 -36.0599 -35.7721 -35.7721 -35.7712 -35.7712 -5.8028 -5.8028 2.8632 2.8632 4.7742 4.7742 4.9906 4.9906 9.4319 9.4319 10.8405 10.8405 14.8532 14.8532 16.5946 16.5946 k = 0.3190-0.1842 0.2604 ( 2080 PWs) bands (ev): -69.1185 -69.1185 -36.0600 -36.0600 -35.7721 -35.7721 -35.7712 -35.7712 -5.7643 -5.7643 2.7871 2.7871 4.7368 4.7368 4.9523 4.9523 9.3162 9.3162 10.7813 10.7813 15.0352 15.0352 16.7073 16.7073 k = 0.3276-0.1891 0.2675 ( 2080 PWs) bands (ev): -69.1185 -69.1185 -36.0600 -36.0600 -35.7722 -35.7722 -35.7712 -35.7712 -5.7264 -5.7264 2.7138 2.7138 4.7008 4.7008 4.9154 4.9154 9.2040 9.2040 10.7247 10.7247 15.2183 15.2183 16.8195 16.8195 k = 0.3362-0.1941 0.2745 ( 2080 PWs) bands (ev): -69.1185 -69.1185 -36.0600 -36.0600 -35.7723 -35.7723 -35.7713 -35.7713 -5.6891 -5.6891 2.6434 2.6434 4.6662 4.6662 4.8800 4.8800 9.0956 9.0956 10.6707 10.6707 15.4020 15.4020 16.9311 16.9311 k = 0.3448-0.1991 0.2816 ( 2080 PWs) bands (ev): -69.1185 -69.1185 -36.0601 -36.0601 -35.7723 -35.7723 -35.7713 -35.7713 -5.6525 -5.6525 2.5759 2.5759 4.6332 4.6332 4.8462 4.8462 8.9913 8.9913 10.6194 10.6194 15.5859 15.5859 17.0420 17.0420 k = 0.3534-0.2041 0.2886 ( 2084 PWs) bands (ev): -69.1185 -69.1185 -36.0601 -36.0601 -35.7724 -35.7724 -35.7713 -35.7713 -5.6169 -5.6169 2.5115 2.5115 4.6017 4.6017 4.8139 4.8139 8.8915 8.8915 10.5708 10.5708 15.7694 15.7694 17.1520 17.1520 k = 0.3621-0.2090 0.2956 ( 2092 PWs) bands (ev): -69.1185 -69.1185 -36.0602 -36.0602 -35.7725 -35.7725 -35.7714 -35.7714 -5.5823 -5.5823 2.4501 2.4501 4.5718 4.5718 4.7833 4.7833 8.7962 8.7962 10.5248 10.5248 15.9520 15.9520 17.2608 17.2608 k = 0.3707-0.2140 0.3027 ( 2092 PWs) bands (ev): -69.1185 -69.1185 -36.0603 -36.0603 -35.7725 -35.7725 -35.7714 -35.7714 -5.5490 -5.5490 2.3919 2.3919 4.5436 4.5436 4.7544 4.7544 8.7059 8.7059 10.4816 10.4816 16.1331 16.1331 17.3683 17.3683 k = 0.3793-0.2190 0.3097 ( 2096 PWs) bands (ev): -69.1185 -69.1185 -36.0603 -36.0603 -35.7726 -35.7726 -35.7714 -35.7714 -5.5169 -5.5169 2.3369 2.3369 4.5170 4.5170 4.7272 4.7272 8.6206 8.6206 10.4412 10.4412 16.3121 16.3121 17.4742 17.4742 k = 0.3879-0.2240 0.3167 ( 2096 PWs) bands (ev): -69.1185 -69.1185 -36.0603 -36.0603 -35.7727 -35.7727 -35.7715 -35.7715 -5.4863 -5.4863 2.2853 2.2853 4.4921 4.4921 4.7017 4.7017 8.5405 8.5405 10.4035 10.4035 16.4883 16.4883 17.5781 17.5781 k = 0.3966-0.2289 0.3238 ( 2092 PWs) bands (ev): -69.1185 -69.1185 -36.0604 -36.0604 -35.7727 -35.7727 -35.7715 -35.7715 -5.4573 -5.4573 2.2371 2.2371 4.4690 4.4690 4.6780 4.6780 8.4658 8.4658 10.3685 10.3685 16.6608 16.6608 17.6796 17.6796 k = 0.4052-0.2339 0.3308 ( 2092 PWs) bands (ev): -69.1185 -69.1185 -36.0604 -36.0604 -35.7727 -35.7727 -35.7715 -35.7715 -5.4301 -5.4301 2.1924 2.1924 4.4476 4.4476 4.6562 4.6562 8.3966 8.3966 10.3363 10.3363 16.8287 16.8287 17.7782 17.7782 k = 0.4138-0.2389 0.3379 ( 2100 PWs) bands (ev): -69.1185 -69.1185 -36.0604 -36.0604 -35.7728 -35.7728 -35.7715 -35.7715 -5.4047 -5.4047 2.1512 2.1512 4.4280 4.4280 4.6361 4.6361 8.3330 8.3330 10.3069 10.3069 16.9906 16.9906 17.8733 17.8733 k = 0.4224-0.2439 0.3449 ( 2100 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7728 -35.7728 -35.7715 -35.7715 -5.3814 -5.3814 2.1138 2.1138 4.4102 4.4102 4.6179 4.6179 8.2752 8.2752 10.2803 10.2803 17.1455 17.1455 17.9644 17.9644 k = 0.4310-0.2489 0.3519 ( 2096 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7729 -35.7729 -35.7715 -35.7715 -5.3601 -5.3601 2.0800 2.0800 4.3942 4.3942 4.6015 4.6015 8.2232 8.2232 10.2564 10.2564 17.2919 17.2919 18.0506 18.0506 k = 0.4397-0.2538 0.3590 ( 2088 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7728 -35.7728 -35.7715 -35.7715 -5.3411 -5.3411 2.0501 2.0501 4.3801 4.3801 4.5871 4.5871 8.1771 8.1771 10.2353 10.2353 17.4279 17.4279 18.1312 18.1312 k = 0.4483-0.2588 0.3660 ( 2080 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7728 -35.7728 -35.7715 -35.7715 -5.3244 -5.3244 2.0240 2.0240 4.3678 4.3678 4.5746 4.5746 8.1370 8.1370 10.2171 10.2171 17.5517 17.5517 18.2050 18.2050 k = 0.4569-0.2638 0.3731 ( 2080 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7729 -35.7729 -35.7716 -35.7716 -5.3101 -5.3101 2.0018 2.0018 4.3574 4.3574 4.5639 4.5639 8.1029 8.1029 10.2016 10.2016 17.6611 17.6611 18.2709 18.2709 k = 0.4655-0.2688 0.3801 ( 2084 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7729 -35.7729 -35.7716 -35.7716 -5.2982 -5.2982 1.9836 1.9836 4.3489 4.3489 4.5552 4.5552 8.0750 8.0750 10.1890 10.1890 17.7541 17.7541 18.3277 18.3277 k = 0.4741-0.2737 0.3871 ( 2084 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7729 -35.7729 -35.7716 -35.7716 -5.2890 -5.2890 1.9694 1.9694 4.3422 4.3422 4.5484 4.5484 8.0532 8.0532 10.1791 10.1791 17.8288 17.8288 18.3739 18.3739 k = 0.4828-0.2787 0.3942 ( 2092 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7729 -35.7729 -35.7716 -35.7716 -5.2823 -5.2823 1.9592 1.9592 4.3375 4.3375 4.5435 4.5435 8.0377 8.0377 10.1721 10.1721 17.8835 17.8835 18.4081 18.4081 k = 0.4914-0.2837 0.4012 ( 2100 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7730 -35.7730 -35.7716 -35.7716 -5.2783 -5.2783 1.9530 1.9530 4.3346 4.3346 4.5406 4.5406 8.0283 8.0283 10.1679 10.1679 17.9168 17.9168 18.4292 18.4292 k = 0.5000-0.2887 0.4082 ( 2100 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7730 -35.7730 -35.7716 -35.7716 -5.2770 -5.2770 1.9510 1.9510 4.3337 4.3337 4.5396 4.5396 8.0252 8.0252 10.1664 10.1664 17.9280 17.9280 18.4364 18.4364 k = 0.5000-0.2887 0.4082 ( 2100 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7730 -35.7730 -35.7716 -35.7716 -5.2770 -5.2770 1.9510 1.9510 4.3337 4.3337 4.5396 4.5396 8.0252 8.0252 10.1664 10.1664 17.9280 17.9280 18.4364 18.4364 k = 0.5000-0.2787 0.4153 ( 2100 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7730 -35.7730 -35.7716 -35.7716 -5.2769 -5.2769 1.9521 1.9521 4.3306 4.3306 4.5363 4.5363 8.0316 8.0316 10.1724 10.1724 17.9193 17.9193 18.3856 18.3856 k = 0.5000-0.2688 0.4223 ( 2096 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7730 -35.7730 -35.7716 -35.7716 -5.2766 -5.2766 1.9557 1.9557 4.3215 4.3215 4.5264 4.5264 8.0507 8.0507 10.1901 10.1901 17.8913 17.8913 18.2374 18.2374 k = 0.5000-0.2588 0.4294 ( 2092 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7729 -35.7729 -35.7716 -35.7716 -5.2760 -5.2760 1.9615 1.9615 4.3064 4.3064 4.5102 4.5102 8.0823 8.0823 10.2194 10.2194 17.8348 17.8348 18.0638 18.0638 k = 0.5000-0.2489 0.4364 ( 2088 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7729 -35.7729 -35.7716 -35.7716 -5.2753 -5.2753 1.9697 1.9697 4.2858 4.2858 4.4879 4.4879 8.1259 8.1259 10.2602 10.2602 17.7216 17.7216 17.9199 17.9199 k = 0.5000-0.2389 0.4434 ( 2088 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7729 -35.7729 -35.7716 -35.7716 -5.2744 -5.2744 1.9802 1.9802 4.2598 4.2598 4.4601 4.4601 8.1810 8.1810 10.3121 10.3121 17.5430 17.5430 17.8209 17.8209 k = 0.5000-0.2289 0.4505 ( 2088 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7729 -35.7729 -35.7716 -35.7716 -5.2733 -5.2733 1.9931 1.9931 4.2290 4.2290 4.4272 4.4272 8.2470 8.2470 10.3748 10.3748 17.3360 17.3360 17.7330 17.7330 k = 0.5000-0.2190 0.4575 ( 2088 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7729 -35.7729 -35.7716 -35.7716 -5.2720 -5.2720 2.0082 2.0082 4.1938 4.1938 4.3899 4.3899 8.3232 8.3232 10.4478 10.4478 17.1191 17.1191 17.6393 17.6393 k = 0.5000-0.2090 0.4646 ( 2090 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7729 -35.7729 -35.7717 -35.7717 -5.2706 -5.2706 2.0257 2.0257 4.1546 4.1546 4.3488 4.3488 8.4088 8.4088 10.5307 10.5307 16.8980 16.8980 17.5356 17.5356 k = 0.5000-0.1991 0.4716 ( 2094 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7729 -35.7729 -35.7717 -35.7717 -5.2690 -5.2690 2.0454 2.0454 4.1118 4.1118 4.3047 4.3047 8.5031 8.5031 10.6231 10.6231 16.6749 16.6749 17.4209 17.4209 k = 0.5000-0.1891 0.4786 ( 2098 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7729 -35.7729 -35.7717 -35.7717 -5.2673 -5.2673 2.0675 2.0675 4.0657 4.0657 4.2584 4.2584 8.6053 8.6053 10.7245 10.7245 16.4511 16.4511 17.2952 17.2952 k = 0.5000-0.1792 0.4857 ( 2098 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7729 -35.7729 -35.7717 -35.7717 -5.2655 -5.2655 2.0918 2.0918 4.0167 4.0167 4.2106 4.2106 8.7148 8.7148 10.8343 10.8343 16.2275 16.2275 17.1590 17.1590 k = 0.5000-0.1692 0.4927 ( 2108 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7729 -35.7729 -35.7718 -35.7718 -5.2636 -5.2636 2.1183 2.1183 3.9650 3.9650 4.1620 4.1620 8.8307 8.8307 10.9521 10.9521 16.0045 16.0045 17.0130 17.0130 k = 0.5000-0.1593 0.4998 ( 2108 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7729 -35.7729 -35.7718 -35.7718 -5.2617 -5.2617 2.1470 2.1470 3.9108 3.9108 4.1136 4.1136 8.9525 8.9525 11.0774 11.0774 15.7830 15.7830 16.8580 16.8580 k = 0.5000-0.1493 0.5068 ( 2106 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7729 -35.7729 -35.7718 -35.7718 -5.2597 -5.2597 2.1780 2.1780 3.8542 3.8542 4.0660 4.0660 9.0793 9.0793 11.2099 11.2099 15.5633 15.5633 16.6948 16.6948 k = 0.5000-0.1394 0.5138 ( 2102 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7728 -35.7728 -35.7718 -35.7718 -5.2577 -5.2577 2.2111 2.2111 3.7954 3.7954 4.0197 4.0197 9.2105 9.2105 11.3489 11.3489 15.3461 15.3461 16.5242 16.5242 k = 0.5000-0.1294 0.5209 ( 2098 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7728 -35.7728 -35.7718 -35.7718 -5.2557 -5.2557 2.2463 2.2463 3.7348 3.7348 3.9755 3.9755 9.3454 9.3454 11.4943 11.4943 15.1318 15.1318 16.3473 16.3473 k = 0.5000-0.1195 0.5279 ( 2098 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7728 -35.7728 -35.7718 -35.7718 -5.2538 -5.2538 2.2837 2.2837 3.6725 3.6725 3.9335 3.9335 9.4832 9.4832 11.6454 11.6454 14.9210 14.9210 16.1648 16.1648 k = 0.5000-0.1095 0.5349 ( 2098 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7728 -35.7728 -35.7719 -35.7719 -5.2519 -5.2519 2.3230 2.3230 3.6089 3.6089 3.8942 3.8942 9.6229 9.6229 11.8021 11.8021 14.7146 14.7146 15.9776 15.9776 k = 0.5000-0.0995 0.5420 ( 2114 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7728 -35.7728 -35.7719 -35.7719 -5.2500 -5.2500 2.3644 2.3644 3.5444 3.5444 3.8577 3.8577 9.7636 9.7636 11.9638 11.9638 14.5133 14.5133 15.7864 15.7864 k = 0.5000-0.0896 0.5490 ( 2114 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7728 -35.7728 -35.7720 -35.7720 -5.2483 -5.2483 2.4077 2.4077 3.4793 3.4793 3.8243 3.8243 9.9042 9.9042 12.1304 12.1304 14.3183 14.3183 15.5921 15.5921 k = 0.5000-0.0796 0.5561 ( 2114 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7728 -35.7728 -35.7720 -35.7720 -5.2467 -5.2467 2.4528 2.4528 3.4140 3.4140 3.7941 3.7941 10.0432 10.0432 12.3014 12.3014 14.1308 14.1308 15.3952 15.3952 k = 0.5000-0.0697 0.5631 ( 2114 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7728 -35.7728 -35.7720 -35.7720 -5.2453 -5.2453 2.4997 2.4997 3.3487 3.3487 3.7672 3.7672 10.1788 10.1788 12.4766 12.4766 13.9527 13.9527 15.1965 15.1965 k = 0.5000-0.0597 0.5701 ( 2106 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7727 -35.7727 -35.7720 -35.7720 -5.2440 -5.2440 2.5482 2.5482 3.2840 3.2840 3.7437 3.7437 10.3087 10.3087 12.6555 12.6555 13.7862 13.7862 14.9966 14.9966 k = 0.5000-0.0498 0.5772 ( 2110 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7727 -35.7727 -35.7720 -35.7720 -5.2428 -5.2428 2.5980 2.5980 3.2201 3.2201 3.7236 3.7236 10.4301 10.4301 12.8380 12.8380 13.6338 13.6338 14.7960 14.7960 k = 0.5000-0.0398 0.5842 ( 2118 PWs) bands (ev): -69.1185 -69.1185 -36.0607 -36.0607 -35.7727 -35.7727 -35.7720 -35.7720 -5.2419 -5.2419 2.6487 2.6487 3.1576 3.1576 3.7071 3.7071 10.5395 10.5395 13.0235 13.0235 13.4992 13.4992 14.5952 14.5952 k = 0.5000-0.0299 0.5913 ( 2122 PWs) bands (ev): -69.1185 -69.1185 -36.0607 -36.0607 -35.7727 -35.7727 -35.7721 -35.7721 -5.2411 -5.2411 2.6996 2.6996 3.0975 3.0975 3.6943 3.6943 10.6323 10.6323 13.2115 13.2115 13.3871 13.3871 14.3948 14.3948 k = 0.5000-0.0199 0.5983 ( 2122 PWs) bands (ev): -69.1185 -69.1185 -36.0607 -36.0607 -35.7727 -35.7727 -35.7721 -35.7721 -5.2406 -5.2406 2.7486 2.7486 3.0418 3.0418 3.6850 3.6850 10.7038 10.7038 13.2993 13.2993 13.4046 13.4046 14.1954 14.1954 k = 0.5000-0.0100 0.6053 ( 2120 PWs) bands (ev): -69.1185 -69.1185 -36.0607 -36.0607 -35.7727 -35.7727 -35.7721 -35.7721 -5.2403 -5.2403 2.7903 2.7903 2.9961 2.9961 3.6795 3.6795 10.7492 10.7492 13.2466 13.2466 13.5950 13.5950 13.9988 13.9988 k = 0.5000-0.0000 0.6124 ( 2120 PWs) bands (ev): -69.1185 -69.1185 -36.0607 -36.0607 -35.7727 -35.7727 -35.7721 -35.7721 -5.2402 -5.2402 2.8093 2.8093 2.9758 2.9758 3.6776 3.6776 10.7647 10.7647 13.2283 13.2283 13.7510 13.7510 13.8410 13.8410 k = 0.5000-0.0000 0.6124 ( 2120 PWs) bands (ev): -69.1185 -69.1185 -36.0607 -36.0607 -35.7727 -35.7727 -35.7721 -35.7721 -5.2402 -5.2402 2.8093 2.8093 2.9758 2.9758 3.6776 3.6776 10.7647 10.7647 13.2283 13.2283 13.7510 13.7510 13.8410 13.8410 k = 0.4940 0.0103 0.6124 ( 2120 PWs) bands (ev): -69.1185 -69.1185 -36.0607 -36.0607 -35.7727 -35.7727 -35.7721 -35.7721 -5.2405 -5.2405 2.7991 2.7991 2.9833 2.9833 3.6834 3.6834 10.7569 10.7569 13.2274 13.2274 13.6648 13.6648 13.9402 13.9402 k = 0.4881 0.0206 0.6124 ( 2122 PWs) bands (ev): -69.1185 -69.1185 -36.0607 -36.0607 -35.7727 -35.7727 -35.7721 -35.7721 -5.2414 -5.2414 2.7756 2.7756 2.9980 2.9980 3.7017 3.7017 10.7327 10.7327 13.2163 13.2163 13.5788 13.5788 14.0745 14.0745 k = 0.4821 0.0309 0.6124 ( 2128 PWs) bands (ev): -69.1185 -69.1185 -36.0607 -36.0607 -35.7727 -35.7727 -35.7721 -35.7721 -5.2427 -5.2427 2.7466 2.7466 3.0111 3.0111 3.7332 3.7332 10.6921 10.6921 13.1798 13.1798 13.5403 13.5403 14.2121 14.2121 k = 0.4762 0.0412 0.6124 ( 2116 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7727 -35.7727 -35.7720 -35.7720 -5.2446 -5.2446 2.7160 2.7160 3.0188 3.0188 3.7772 3.7772 10.6355 10.6355 13.1172 13.1172 13.5520 13.5520 14.3510 14.3510 k = 0.4702 0.0515 0.6124 ( 2108 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7727 -35.7727 -35.7720 -35.7720 -5.2467 -5.2467 2.6856 2.6856 3.0205 3.0205 3.8325 3.8325 10.5641 10.5641 13.0428 13.0428 13.5989 13.5989 14.4904 14.4904 k = 0.4643 0.0619 0.6124 ( 2108 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7727 -35.7727 -35.7720 -35.7720 -5.2491 -5.2491 2.6560 2.6560 3.0170 3.0170 3.8969 3.8969 10.4799 10.4799 12.9683 12.9683 13.6680 13.6680 14.6296 14.6296 k = 0.4583 0.0722 0.6124 ( 2114 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7727 -35.7727 -35.7720 -35.7720 -5.2517 -5.2517 2.6277 2.6277 3.0096 3.0096 3.9683 3.9683 10.3850 10.3850 12.8985 12.8985 13.7526 13.7526 14.7683 14.7683 k = 0.4524 0.0825 0.6124 ( 2112 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7728 -35.7728 -35.7720 -35.7720 -5.2545 -5.2545 2.6010 2.6010 2.9995 2.9995 4.0448 4.0448 10.2821 10.2821 12.8353 12.8353 13.8491 13.8491 14.9058 14.9058 k = 0.4464 0.0928 0.6124 ( 2110 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7728 -35.7728 -35.7719 -35.7719 -5.2573 -5.2573 2.5760 2.5760 2.9877 2.9877 4.1244 4.1244 10.1736 10.1736 12.7789 12.7789 13.9549 13.9549 15.0414 15.0414 k = 0.4405 0.1031 0.6124 ( 2106 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7727 -35.7727 -35.7719 -35.7719 -5.2601 -5.2601 2.5528 2.5528 2.9751 2.9751 4.2055 4.2055 10.0623 10.0623 12.7290 12.7290 14.0683 14.0683 15.1742 15.1742 k = 0.4345 0.1134 0.6124 ( 2102 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7728 -35.7728 -35.7719 -35.7719 -5.2629 -5.2629 2.5315 2.5315 2.9623 2.9623 4.2866 4.2866 9.9504 9.9504 12.6853 12.6853 14.1875 14.1875 15.3035 15.3035 k = 0.4286 0.1237 0.6124 ( 2104 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7728 -35.7728 -35.7718 -35.7718 -5.2656 -5.2656 2.5121 2.5121 2.9498 2.9498 4.3661 4.3661 9.8405 9.8405 12.6471 12.6471 14.3110 14.3110 15.4281 15.4281 k = 0.4226 0.1340 0.6124 ( 2103 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7728 -35.7728 -35.7718 -35.7718 -5.2681 -5.2681 2.4946 2.4946 2.9379 2.9379 4.4428 4.4428 9.7348 9.7348 12.6140 12.6140 14.4373 14.4373 15.5467 15.5467 k = 0.4167 0.1443 0.6124 ( 2103 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7728 -35.7728 -35.7718 -35.7718 -5.2704 -5.2704 2.4792 2.4792 2.9269 2.9269 4.5151 4.5151 9.6353 9.6353 12.5857 12.5857 14.5646 14.5646 15.6579 15.6579 k = 0.4107 0.1546 0.6124 ( 2101 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7728 -35.7728 -35.7718 -35.7718 -5.2725 -5.2725 2.4658 2.4658 2.9171 2.9171 4.5817 4.5817 9.5441 9.5441 12.5618 12.5618 14.6907 14.6907 15.7600 15.7600 k = 0.4048 0.1650 0.6124 ( 2105 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7728 -35.7728 -35.7718 -35.7718 -5.2743 -5.2743 2.4544 2.4544 2.9085 2.9085 4.6411 4.6411 9.4631 9.4631 12.5419 12.5419 14.8127 14.8127 15.8513 15.8513 k = 0.3988 0.1753 0.6124 ( 2105 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7728 -35.7728 -35.7718 -35.7718 -5.2759 -5.2759 2.4450 2.4450 2.9014 2.9014 4.6920 4.6920 9.3941 9.3941 12.5260 12.5260 14.9270 14.9270 15.9297 15.9297 k = 0.3929 0.1856 0.6124 ( 2111 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7728 -35.7728 -35.7718 -35.7718 -5.2771 -5.2771 2.4378 2.4378 2.8957 2.8957 4.7331 4.7331 9.3386 9.3386 12.5137 12.5137 15.0284 15.0284 15.9933 15.9933 k = 0.3869 0.1959 0.6124 ( 2105 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7728 -35.7728 -35.7718 -35.7718 -5.2780 -5.2780 2.4326 2.4326 2.8917 2.8917 4.7634 4.7634 9.2979 9.2979 12.5050 12.5050 15.1102 15.1102 16.0402 16.0402 k = 0.3810 0.2062 0.6124 ( 2097 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7728 -35.7728 -35.7717 -35.7717 -5.2785 -5.2785 2.4294 2.4294 2.8892 2.8892 4.7819 4.7819 9.2731 9.2731 12.4999 12.4999 15.1642 15.1642 16.0690 16.0690 k = 0.3750 0.2165 0.6124 ( 2097 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7728 -35.7728 -35.7717 -35.7717 -5.2787 -5.2787 2.4284 2.4284 2.8884 2.8884 4.7881 4.7881 9.2647 9.2647 12.4982 12.4982 15.1831 15.1831 16.0787 16.0787 k = 0.3750 0.2165 0.6124 ( 2097 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7728 -35.7728 -35.7717 -35.7717 -5.2787 -5.2787 2.4284 2.4284 2.8884 2.8884 4.7881 4.7881 9.2647 9.2647 12.4982 12.4982 15.1831 15.1831 16.0787 16.0787 k = 0.3690 0.2130 0.6025 ( 2097 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7728 -35.7728 -35.7717 -35.7717 -5.2835 -5.2835 2.4712 2.4712 2.8154 2.8154 4.8204 4.8204 9.3383 9.3383 12.6787 12.6787 15.0511 15.0511 15.9519 15.9519 k = 0.3629 0.2095 0.5926 ( 2097 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7728 -35.7728 -35.7717 -35.7717 -5.2894 -5.2894 2.5116 2.5116 2.7510 2.7510 4.8538 4.8538 9.4129 9.4129 12.8540 12.8540 14.9229 14.9229 15.8256 15.8256 k = 0.3569 0.2060 0.5827 ( 2097 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7728 -35.7728 -35.7717 -35.7717 -5.2964 -5.2964 2.5408 2.5408 2.7043 2.7043 4.8883 4.8883 9.4884 9.4884 13.0212 13.0212 14.7985 14.7985 15.7001 15.7001 k = 0.3508 0.2025 0.5729 ( 2097 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7728 -35.7728 -35.7717 -35.7717 -5.3047 -5.3047 2.5382 2.5382 2.6961 2.6961 4.9239 4.9239 9.5651 9.5651 13.1766 13.1766 14.6781 14.6781 15.5757 15.5757 k = 0.3448 0.1990 0.5630 ( 2103 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7728 -35.7728 -35.7717 -35.7717 -5.3142 -5.3142 2.5035 2.5035 2.7268 2.7268 4.9604 4.9604 9.6431 9.6431 13.3164 13.3164 14.5617 14.5617 15.4524 15.4524 k = 0.3387 0.1956 0.5531 ( 2103 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7728 -35.7728 -35.7717 -35.7717 -5.3250 -5.3250 2.4591 2.4591 2.7743 2.7743 4.9978 4.9978 9.7225 9.7225 13.4367 13.4367 14.4496 14.4496 15.3306 15.3306 k = 0.3327 0.1921 0.5432 ( 2107 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7728 -35.7728 -35.7717 -35.7717 -5.3372 -5.3372 2.4149 2.4149 2.8287 2.8287 5.0360 5.0360 9.8033 9.8033 13.5338 13.5338 14.3416 14.3416 15.2103 15.2103 k = 0.3266 0.1886 0.5334 ( 2107 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7728 -35.7728 -35.7717 -35.7717 -5.3509 -5.3509 2.3743 2.3743 2.8869 2.8869 5.0750 5.0750 9.8854 9.8854 13.6054 13.6054 14.2382 14.2382 15.0918 15.0918 k = 0.3206 0.1851 0.5235 ( 2107 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7728 -35.7728 -35.7716 -35.7716 -5.3660 -5.3660 2.3382 2.3382 2.9480 2.9480 5.1145 5.1145 9.9691 9.9691 13.6504 13.6504 14.1394 14.1394 14.9751 14.9751 k = 0.3145 0.1816 0.5136 ( 2103 PWs) bands (ev): -69.1185 -69.1185 -36.0604 -36.0604 -35.7727 -35.7727 -35.7716 -35.7716 -5.3827 -5.3827 2.3073 2.3073 3.0113 3.0113 5.1547 5.1547 10.0542 10.0542 13.6699 13.6699 14.0453 14.0453 14.8605 14.8605 k = 0.3085 0.1781 0.5037 ( 2103 PWs) bands (ev): -69.1185 -69.1185 -36.0604 -36.0604 -35.7727 -35.7727 -35.7715 -35.7715 -5.4009 -5.4009 2.2818 2.2818 3.0767 3.0767 5.1953 5.1953 10.1409 10.1409 13.6661 13.6661 13.9560 13.9560 14.7479 14.7479 k = 0.3024 0.1746 0.4938 ( 2097 PWs) bands (ev): -69.1185 -69.1185 -36.0604 -36.0604 -35.7727 -35.7727 -35.7715 -35.7715 -5.4206 -5.4206 2.2620 2.2620 3.1440 3.1440 5.2362 5.2362 10.2290 10.2290 13.6423 13.6423 13.8714 13.8714 14.6377 14.6377 k = 0.2964 0.1711 0.4840 ( 2097 PWs) bands (ev): -69.1185 -69.1185 -36.0603 -36.0603 -35.7727 -35.7727 -35.7715 -35.7715 -5.4418 -5.4418 2.2479 2.2479 3.2130 3.2130 5.2774 5.2774 10.3185 10.3185 13.6022 13.6022 13.7914 13.7914 14.5298 14.5298 k = 0.2903 0.1676 0.4741 ( 2095 PWs) bands (ev): -69.1185 -69.1185 -36.0603 -36.0603 -35.7726 -35.7726 -35.7714 -35.7714 -5.4646 -5.4646 2.2397 2.2397 3.2837 3.2837 5.3188 5.3188 10.4093 10.4093 13.5496 13.5496 13.7157 13.7157 14.4245 14.4245 k = 0.2843 0.1641 0.4642 ( 2101 PWs) bands (ev): -69.1185 -69.1185 -36.0603 -36.0603 -35.7726 -35.7726 -35.7714 -35.7714 -5.4889 -5.4889 2.2374 2.2374 3.3559 3.3559 5.3602 5.3602 10.5013 10.5013 13.4876 13.4876 13.6439 13.6439 14.3217 14.3217 k = 0.2782 0.1606 0.4543 ( 2101 PWs) bands (ev): -69.1185 -69.1185 -36.0603 -36.0603 -35.7726 -35.7726 -35.7714 -35.7714 -5.5146 -5.5146 2.2410 2.2410 3.4295 3.4295 5.4015 5.4015 10.5944 10.5944 13.4188 13.4188 13.5762 13.5762 14.2218 14.2218 k = 0.2722 0.1571 0.4445 ( 2105 PWs) bands (ev): -69.1185 -69.1185 -36.0603 -36.0603 -35.7726 -35.7726 -35.7714 -35.7714 -5.5417 -5.5417 2.2505 2.2505 3.5045 3.5045 5.4427 5.4427 10.6885 10.6885 13.3448 13.3448 13.5130 13.5130 14.1248 14.1248 k = 0.2661 0.1536 0.4346 ( 2093 PWs) bands (ev): -69.1185 -69.1185 -36.0602 -36.0602 -35.7725 -35.7725 -35.7713 -35.7713 -5.5701 -5.5701 2.2658 2.2658 3.5808 3.5808 5.4836 5.4836 10.7833 10.7833 13.2668 13.2668 13.4551 13.4551 14.0308 14.0308 k = 0.2601 0.1502 0.4247 ( 2093 PWs) bands (ev): -69.1185 -69.1185 -36.0602 -36.0602 -35.7725 -35.7725 -35.7712 -35.7712 -5.5998 -5.5998 2.2870 2.2870 3.6583 3.6583 5.5241 5.5241 10.8784 10.8784 13.1861 13.1861 13.4027 13.4027 13.9400 13.9400 k = 0.2540 0.1467 0.4148 ( 2093 PWs) bands (ev): -69.1185 -69.1185 -36.0601 -36.0601 -35.7725 -35.7725 -35.7712 -35.7712 -5.6307 -5.6307 2.3139 2.3139 3.7369 3.7369 5.5642 5.5642 10.9735 10.9735 13.1037 13.1037 13.3560 13.3560 13.8524 13.8524 k = 0.2480 0.1432 0.4050 ( 2099 PWs) bands (ev): -69.1185 -69.1185 -36.0601 -36.0601 -35.7724 -35.7724 -35.7712 -35.7712 -5.6626 -5.6626 2.3466 2.3466 3.8165 3.8165 5.6036 5.6036 11.0681 11.0681 13.0210 13.0210 13.3152 13.3152 13.7681 13.7681 k = 0.2419 0.1397 0.3951 ( 2091 PWs) bands (ev): -69.1185 -69.1185 -36.0600 -36.0600 -35.7724 -35.7724 -35.7711 -35.7711 -5.6956 -5.6956 2.3848 2.3848 3.8970 3.8970 5.6423 5.6423 11.1613 11.1613 12.9392 12.9392 13.2804 13.2804 13.6874 13.6874 k = 0.2359 0.1362 0.3852 ( 2091 PWs) bands (ev): -69.1185 -69.1185 -36.0600 -36.0600 -35.7723 -35.7723 -35.7711 -35.7711 -5.7295 -5.7295 2.4286 2.4286 3.9782 3.9782 5.6802 5.6802 11.2521 11.2521 12.8598 12.8598 13.2515 13.2515 13.6102 13.6102 k = 0.2298 0.1327 0.3753 ( 2095 PWs) bands (ev): -69.1185 -69.1185 -36.0600 -36.0600 -35.7723 -35.7723 -35.7711 -35.7711 -5.7641 -5.7641 2.4777 2.4777 4.0601 4.0601 5.7172 5.7172 11.3390 11.3390 12.7848 12.7848 13.2287 13.2287 13.5368 13.5368 k = 0.2238 0.1292 0.3654 ( 2091 PWs) bands (ev): -69.1185 -69.1185 -36.0599 -36.0599 -35.7722 -35.7722 -35.7710 -35.7710 -5.7995 -5.7995 2.5322 2.5322 4.1426 4.1426 5.7532 5.7532 11.4198 11.4198 12.7165 12.7165 13.2119 13.2119 13.4672 13.4672 k = 0.2177 0.1257 0.3556 ( 2093 PWs) bands (ev): -69.1185 -69.1185 -36.0599 -36.0599 -35.7722 -35.7722 -35.7710 -35.7710 -5.8354 -5.8354 2.5918 2.5918 4.2254 4.2254 5.7882 5.7882 11.4913 11.4913 12.6581 12.6581 13.2013 13.2013 13.4016 13.4016 k = 0.2117 0.1222 0.3457 ( 2093 PWs) bands (ev): -69.1185 -69.1185 -36.0598 -36.0598 -35.7721 -35.7721 -35.7709 -35.7709 -5.8718 -5.8718 2.6565 2.6565 4.3086 4.3086 5.8219 5.8219 11.5496 11.5496 12.6138 12.6138 13.1968 13.1968 13.3402 13.3402 k = 0.2056 0.1187 0.3358 ( 2093 PWs) bands (ev): -69.1186 -69.1186 -36.0598 -36.0598 -35.7721 -35.7721 -35.7709 -35.7709 -5.9085 -5.9085 2.7261 2.7261 4.3919 4.3919 5.8544 5.8544 11.5898 11.5898 12.5884 12.5884 13.1981 13.1981 13.2833 13.2833 k = 0.1996 0.1152 0.3259 ( 2095 PWs) bands (ev): -69.1186 -69.1186 -36.0597 -36.0597 -35.7720 -35.7720 -35.7709 -35.7709 -5.9454 -5.9454 2.8004 2.8004 4.4752 4.4752 5.8857 5.8857 11.6077 11.6077 12.5859 12.5859 13.2029 13.2029 13.2335 13.2335 k = 0.1935 0.1117 0.3161 ( 2091 PWs) bands (ev): -69.1186 -69.1186 -36.0597 -36.0597 -35.7719 -35.7719 -35.7708 -35.7708 -5.9825 -5.9825 2.8794 2.8794 4.5583 4.5583 5.9155 5.9155 11.6017 11.6017 12.6080 12.6080 13.1769 13.1769 13.2252 13.2252 k = 0.1875 0.1083 0.3062 ( 2091 PWs) bands (ev): -69.1186 -69.1186 -36.0596 -36.0596 -35.7719 -35.7719 -35.7708 -35.7708 -6.0196 -6.0196 2.9628 2.9628 4.6412 4.6412 5.9440 5.9440 11.5733 11.5733 12.6528 12.6528 13.1343 13.1343 13.2445 13.2445 k = 0.1815 0.1048 0.2963 ( 2093 PWs) bands (ev): -69.1186 -69.1186 -36.0596 -36.0596 -35.7718 -35.7718 -35.7708 -35.7708 -6.0565 -6.0565 3.0506 3.0506 4.7235 4.7235 5.9711 5.9711 11.5264 11.5264 12.7162 12.7162 13.0954 13.0954 13.2713 13.2713 k = 0.1754 0.1013 0.2864 ( 2083 PWs) bands (ev): -69.1186 -69.1186 -36.0595 -36.0595 -35.7717 -35.7717 -35.7707 -35.7707 -6.0933 -6.0933 3.1425 3.1425 4.8052 4.8052 5.9968 5.9968 11.4655 11.4655 12.7929 12.7929 13.0614 13.0614 13.3049 13.3049 k = 0.1694 0.0978 0.2766 ( 2083 PWs) bands (ev): -69.1186 -69.1186 -36.0595 -36.0595 -35.7716 -35.7716 -35.7707 -35.7707 -6.1298 -6.1298 3.2384 3.2384 4.8861 4.8861 6.0211 6.0211 11.3944 11.3944 12.8776 12.8776 13.0342 13.0342 13.3448 13.3448 k = 0.1633 0.0943 0.2667 ( 2083 PWs) bands (ev): -69.1186 -69.1186 -36.0594 -36.0594 -35.7716 -35.7716 -35.7707 -35.7707 -6.1658 -6.1658 3.3381 3.3381 4.9659 4.9659 6.0439 6.0439 11.3157 11.3157 12.9554 12.9554 13.0253 13.0253 13.3910 13.3910 k = 0.1573 0.0908 0.2568 ( 2091 PWs) bands (ev): -69.1186 -69.1186 -36.0594 -36.0594 -35.7715 -35.7715 -35.7706 -35.7706 -6.2013 -6.2013 3.4414 3.4414 5.0446 5.0446 6.0654 6.0654 11.2315 11.2315 12.9699 12.9699 13.0888 13.0888 13.4435 13.4435 k = 0.1512 0.0873 0.2469 ( 2091 PWs) bands (ev): -69.1186 -69.1186 -36.0593 -36.0593 -35.7714 -35.7714 -35.7706 -35.7706 -6.2362 -6.2362 3.5482 3.5482 5.1218 5.1218 6.0855 6.0855 11.1430 11.1430 12.9593 12.9593 13.1851 13.1851 13.5024 13.5024 k = 0.1452 0.0838 0.2370 ( 2091 PWs) bands (ev): -69.1186 -69.1186 -36.0593 -36.0593 -35.7714 -35.7714 -35.7706 -35.7706 -6.2705 -6.2705 3.6583 3.6583 5.1975 5.1975 6.1043 6.1043 11.0510 11.0510 12.9501 12.9501 13.2858 13.2858 13.5674 13.5674 k = 0.1391 0.0803 0.2272 ( 2083 PWs) bands (ev): -69.1186 -69.1186 -36.0592 -36.0592 -35.7713 -35.7713 -35.7705 -35.7705 -6.3039 -6.3039 3.7714 3.7714 5.2714 5.2714 6.1219 6.1219 10.9563 10.9563 12.9452 12.9452 13.3870 13.3870 13.6384 13.6384 k = 0.1331 0.0768 0.2173 ( 2083 PWs) bands (ev): -69.1186 -69.1186 -36.0592 -36.0592 -35.7712 -35.7712 -35.7705 -35.7705 -6.3365 -6.3365 3.8874 3.8874 5.3433 5.3433 6.1383 6.1383 10.8590 10.8590 12.9450 12.9450 13.4866 13.4866 13.7155 13.7155 k = 0.1270 0.0733 0.2074 ( 2079 PWs) bands (ev): -69.1186 -69.1186 -36.0591 -36.0591 -35.7711 -35.7711 -35.7705 -35.7705 -6.3681 -6.3681 4.0059 4.0059 5.4131 5.4131 6.1536 6.1536 10.7594 10.7594 12.9498 12.9498 13.5831 13.5831 13.7985 13.7985 k = 0.1210 0.0698 0.1975 ( 2079 PWs) bands (ev): -69.1186 -69.1186 -36.0591 -36.0591 -35.7710 -35.7710 -35.7705 -35.7705 -6.3988 -6.3988 4.1268 4.1268 5.4805 5.4805 6.1680 6.1680 10.6578 10.6578 12.9595 12.9595 13.6748 13.6748 13.8873 13.8873 k = 0.1149 0.0663 0.1877 ( 2087 PWs) bands (ev): -69.1186 -69.1186 -36.0591 -36.0591 -35.7710 -35.7710 -35.7705 -35.7705 -6.4283 -6.4283 4.2497 4.2497 5.5454 5.5454 6.1815 6.1815 10.5540 10.5540 12.9742 12.9742 13.7596 13.7596 13.9817 13.9817 k = 0.1089 0.0629 0.1778 ( 2083 PWs) bands (ev): -69.1186 -69.1186 -36.0590 -36.0590 -35.7709 -35.7709 -35.7704 -35.7704 -6.4567 -6.4567 4.3744 4.3744 5.6076 5.6076 6.1943 6.1943 10.4485 10.4485 12.9937 12.9937 13.8355 13.8355 14.0816 14.0816 k = 0.1028 0.0594 0.1679 ( 2091 PWs) bands (ev): -69.1186 -69.1186 -36.0590 -36.0590 -35.7709 -35.7709 -35.7704 -35.7704 -6.4839 -6.4839 4.5004 4.5004 5.6670 5.6670 6.2064 6.2064 10.3411 10.3411 13.0180 13.0180 13.8998 13.8998 14.0485 14.0485 k = 0.0968 0.0559 0.1580 ( 2087 PWs) bands (ev): -69.1186 -69.1186 -36.0589 -36.0589 -35.7708 -35.7708 -35.7704 -35.7704 -6.5099 -6.5099 4.6273 4.6273 5.7233 5.7233 6.2181 6.2181 10.2321 10.2321 13.0468 13.0468 13.9499 13.9499 14.0008 14.0008 k = 0.0907 0.0524 0.1482 ( 2083 PWs) bands (ev): -69.1186 -69.1186 -36.0589 -36.0589 -35.7707 -35.7707 -35.7704 -35.7704 -6.5345 -6.5345 4.7547 4.7547 5.7766 5.7766 6.2294 6.2294 10.1216 10.1216 13.0798 13.0798 13.9559 13.9559 13.9837 13.9837 k = 0.0847 0.0489 0.1383 ( 2077 PWs) bands (ev): -69.1186 -69.1186 -36.0588 -36.0588 -35.7706 -35.7706 -35.7703 -35.7703 -6.5577 -6.5577 4.8819 4.8819 5.8268 5.8268 6.2405 6.2405 10.0099 10.0099 13.1168 13.1168 13.9139 13.9139 13.9999 13.9999 k = 0.0786 0.0454 0.1284 ( 2077 PWs) bands (ev): -69.1186 -69.1186 -36.0588 -36.0588 -35.7706 -35.7706 -35.7703 -35.7703 -6.5796 -6.5796 5.0083 5.0083 5.8739 5.8739 6.2514 6.2514 9.8973 9.8973 13.1573 13.1573 13.8748 13.8748 13.9989 13.9989 k = 0.0726 0.0419 0.1185 ( 2079 PWs) bands (ev): -69.1186 -69.1186 -36.0588 -36.0588 -35.7705 -35.7705 -35.7703 -35.7703 -6.6000 -6.6000 5.1329 5.1329 5.9181 5.9181 6.2624 6.2624 9.7843 9.7843 13.2008 13.2008 13.8386 13.8386 13.9825 13.9825 k = 0.0665 0.0384 0.1086 ( 2079 PWs) bands (ev): -69.1186 -69.1186 -36.0587 -36.0587 -35.7705 -35.7705 -35.7703 -35.7703 -6.6189 -6.6189 5.2547 5.2547 5.9596 5.9596 6.2734 6.2734 9.6714 9.6714 13.2468 13.2468 13.8053 13.8053 13.9540 13.9540 k = 0.0605 0.0349 0.0988 ( 2085 PWs) bands (ev): -69.1187 -69.1187 -36.0587 -36.0587 -35.7705 -35.7705 -35.7703 -35.7703 -6.6362 -6.6362 5.3722 5.3722 5.9991 5.9991 6.2845 6.2845 9.5595 9.5595 13.2944 13.2944 13.7749 13.7749 13.9171 13.9171 k = 0.0544 0.0314 0.0889 ( 2093 PWs) bands (ev): -69.1187 -69.1187 -36.0587 -36.0587 -35.7705 -35.7705 -35.7703 -35.7703 -6.6521 -6.6521 5.4836 5.4836 6.0374 6.0374 6.2955 6.2955 9.4494 9.4494 13.3428 13.3428 13.7474 13.7474 13.8755 13.8755 k = 0.0484 0.0279 0.0790 ( 2093 PWs) bands (ev): -69.1187 -69.1187 -36.0587 -36.0587 -35.7704 -35.7704 -35.7703 -35.7703 -6.6663 -6.6663 5.5866 5.5866 6.0758 6.0758 6.3064 6.3064 9.3424 9.3424 13.3912 13.3912 13.7228 13.7228 13.8324 13.8324 k = 0.0423 0.0244 0.0691 ( 2091 PWs) bands (ev): -69.1187 -69.1187 -36.0587 -36.0587 -35.7704 -35.7704 -35.7703 -35.7703 -6.6789 -6.6789 5.6785 5.6785 6.1157 6.1157 6.3170 6.3170 9.2399 9.2399 13.4383 13.4383 13.7010 13.7010 13.7901 13.7901 k = 0.0363 0.0210 0.0593 ( 2091 PWs) bands (ev): -69.1187 -69.1187 -36.0586 -36.0586 -35.7703 -35.7703 -35.7703 -35.7703 -6.6898 -6.6898 5.7565 5.7565 6.1584 6.1584 6.3269 6.3269 9.1437 9.1437 13.4830 13.4830 13.6822 13.6822 13.7507 13.7507 k = 0.0302 0.0175 0.0494 ( 2091 PWs) bands (ev): -69.1187 -69.1187 -36.0586 -36.0586 -35.7703 -35.7703 -35.7702 -35.7702 -6.6992 -6.6992 5.8188 5.8188 6.2038 6.2038 6.3359 6.3359 9.0559 9.0559 13.5240 13.5240 13.6663 13.6663 13.7155 13.7155 k = 0.0242 0.0140 0.0395 ( 2087 PWs) bands (ev): -69.1187 -69.1187 -36.0586 -36.0586 -35.7703 -35.7703 -35.7702 -35.7702 -6.7068 -6.7068 5.8654 5.8654 6.2501 6.2501 6.3438 6.3438 8.9788 8.9788 13.5600 13.5600 13.6532 13.6532 13.6855 13.6855 k = 0.0181 0.0105 0.0296 ( 2085 PWs) bands (ev): -69.1187 -69.1187 -36.0586 -36.0586 -35.7702 -35.7702 -35.7702 -35.7702 -6.7127 -6.7127 5.8982 5.8982 6.2930 6.2930 6.3501 6.3501 8.9151 8.9151 13.5896 13.5896 13.6431 13.6431 13.6616 13.6616 k = 0.0121 0.0070 0.0198 ( 2085 PWs) bands (ev): -69.1187 -69.1187 -36.0586 -36.0586 -35.7702 -35.7702 -35.7702 -35.7702 -6.7170 -6.7170 5.9195 5.9195 6.3280 6.3280 6.3549 6.3549 8.8671 8.8671 13.6117 13.6117 13.6358 13.6358 13.6442 13.6442 k = 0.0060 0.0035 0.0099 ( 2085 PWs) bands (ev): -69.1187 -69.1187 -36.0586 -36.0586 -35.7702 -35.7702 -35.7702 -35.7702 -6.7196 -6.7196 5.9314 5.9314 6.3508 6.3508 6.3578 6.3578 8.8373 8.8373 13.6254 13.6254 13.6315 13.6315 13.6336 13.6336 k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev): -69.1187 -69.1187 -36.0586 -36.0586 -35.7702 -35.7702 -35.7702 -35.7702 -6.7204 -6.7204 5.9352 5.9352 6.3587 6.3587 6.3587 6.3587 8.8272 8.8272 13.6300 13.6300 13.6300 13.6300 13.6300 13.6300 k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev): -69.1187 -69.1187 -36.0586 -36.0586 -35.7702 -35.7702 -35.7702 -35.7702 -6.7204 -6.7204 5.9352 5.9352 6.3587 6.3587 6.3587 6.3587 8.8272 8.8272 13.6300 13.6300 13.6300 13.6300 13.6300 13.6300 k = 0.0100 0.0058 0.0041 ( 2085 PWs) bands (ev): -69.1187 -69.1187 -36.0586 -36.0586 -35.7702 -35.7702 -35.7702 -35.7702 -6.7195 -6.7195 5.9313 5.9313 6.3503 6.3503 6.3580 6.3580 8.8376 8.8376 13.6260 13.6260 13.6322 13.6322 13.6323 13.6323 k = 0.0200 0.0115 0.0082 ( 2085 PWs) bands (ev): -69.1187 -69.1187 -36.0586 -36.0586 -35.7702 -35.7702 -35.7702 -35.7702 -6.7169 -6.7169 5.9189 5.9189 6.3264 6.3264 6.3558 6.3558 8.8681 8.8681 13.6142 13.6142 13.6387 13.6387 13.6389 13.6389 k = 0.0300 0.0173 0.0122 ( 2085 PWs) bands (ev): -69.1187 -69.1187 -36.0586 -36.0586 -35.7702 -35.7702 -35.7702 -35.7702 -6.7126 -6.7126 5.8965 5.8965 6.2902 6.2902 6.3522 6.3522 8.9169 8.9169 13.5952 13.5952 13.6493 13.6493 13.6499 13.6499 k = 0.0400 0.0231 0.0163 ( 2085 PWs) bands (ev): -69.1187 -69.1187 -36.0586 -36.0586 -35.7703 -35.7703 -35.7702 -35.7702 -6.7065 -6.7065 5.8612 5.8612 6.2469 6.2469 6.3472 6.3472 8.9815 8.9815 13.5700 13.5700 13.6639 13.6639 13.6649 13.6649 k = 0.0500 0.0289 0.0204 ( 2091 PWs) bands (ev): -69.1187 -69.1187 -36.0586 -36.0586 -35.7703 -35.7703 -35.7702 -35.7702 -6.6986 -6.6986 5.8098 5.8098 6.2026 6.2026 6.3408 6.3408 9.0591 9.0591 13.5402 13.5402 13.6822 13.6822 13.6837 13.6837 k = 0.0600 0.0346 0.0245 ( 2091 PWs) bands (ev): -69.1187 -69.1187 -36.0586 -36.0586 -35.7703 -35.7703 -35.7702 -35.7702 -6.6891 -6.6891 5.7402 5.7402 6.1620 6.1620 6.3331 6.3331 9.1467 9.1467 13.5070 13.5070 13.7037 13.7037 13.7059 13.7059 k = 0.0700 0.0404 0.0286 ( 2091 PWs) bands (ev): -69.1187 -69.1187 -36.0587 -36.0587 -35.7704 -35.7704 -35.7703 -35.7703 -6.6778 -6.6778 5.6526 5.6526 6.1274 6.1274 6.3241 6.3241 9.2415 9.2415 13.4722 13.4722 13.7277 13.7277 13.7307 13.7307 k = 0.0800 0.0462 0.0327 ( 2091 PWs) bands (ev): -69.1187 -69.1187 -36.0587 -36.0587 -35.7704 -35.7704 -35.7703 -35.7703 -6.6649 -6.6649 5.5496 5.5496 6.0984 6.0984 6.3138 6.3138 9.3410 9.3410 13.4374 13.4374 13.7535 13.7535 13.7575 13.7575 k = 0.0900 0.0520 0.0367 ( 2085 PWs) bands (ev): -69.1187 -69.1187 -36.0587 -36.0587 -35.7704 -35.7704 -35.7703 -35.7703 -6.6504 -6.6504 5.4345 5.4345 6.0735 6.0735 6.3025 6.3025 9.4430 9.4430 13.4042 13.4042 13.7801 13.7801 13.7851 13.7851 k = 0.1000 0.0577 0.0408 ( 2085 PWs) bands (ev): -69.1187 -69.1187 -36.0587 -36.0587 -35.7705 -35.7705 -35.7703 -35.7703 -6.6342 -6.6342 5.3101 5.3101 6.0514 6.0514 6.2900 6.2900 9.5455 9.5455 13.3743 13.3743 13.8060 13.8060 13.8122 13.8122 k = 0.1100 0.0635 0.0449 ( 2085 PWs) bands (ev): -69.1187 -69.1187 -36.0588 -36.0588 -35.7705 -35.7705 -35.7703 -35.7703 -6.6164 -6.6164 5.1790 5.1790 6.0311 6.0311 6.2765 6.2765 9.6466 9.6466 13.3492 13.3492 13.8294 13.8294 13.8369 13.8369 k = 0.1200 0.0693 0.0490 ( 2088 PWs) bands (ev): -69.1187 -69.1187 -36.0588 -36.0588 -35.7706 -35.7706 -35.7703 -35.7703 -6.5971 -6.5971 5.0428 5.0428 6.0116 6.0116 6.2621 6.2621 9.7447 9.7447 13.3304 13.3304 13.8482 13.8482 13.8572 13.8572 k = 0.1300 0.0751 0.0531 ( 2091 PWs) bands (ev): -69.1186 -69.1186 -36.0588 -36.0588 -35.7707 -35.7707 -35.7703 -35.7703 -6.5763 -6.5763 4.9030 4.9030 5.9927 5.9927 6.2469 6.2469 9.8382 9.8382 13.3192 13.3192 13.8600 13.8600 13.8704 13.8704 k = 0.1400 0.0808 0.0572 ( 2088 PWs) bands (ev): -69.1186 -69.1186 -36.0589 -36.0589 -35.7707 -35.7707 -35.7703 -35.7703 -6.5540 -6.5540 4.7607 4.7607 5.9740 5.9740 6.2309 6.2309 9.9260 9.9260 13.3169 13.3169 13.8624 13.8624 13.8742 13.8742 k = 0.1500 0.0866 0.0612 ( 2088 PWs) bands (ev): -69.1186 -69.1186 -36.0589 -36.0589 -35.7708 -35.7708 -35.7704 -35.7704 -6.5303 -6.5303 4.6167 4.6167 5.9554 5.9554 6.2143 6.2143 10.0067 10.0067 13.3246 13.3246 13.8533 13.8533 13.8665 13.8665 k = 0.1600 0.0924 0.0653 ( 2094 PWs) bands (ev): -69.1186 -69.1186 -36.0590 -36.0590 -35.7709 -35.7709 -35.7704 -35.7704 -6.5052 -6.5052 4.4717 4.4717 5.9367 5.9367 6.1971 6.1971 10.0795 10.0795 13.3432 13.3432 13.8319 13.8319 13.8460 13.8460 k = 0.1700 0.0981 0.0694 ( 2088 PWs) bands (ev): -69.1186 -69.1186 -36.0590 -36.0590 -35.7709 -35.7709 -35.7704 -35.7704 -6.4788 -6.4788 4.3263 4.3263 5.9179 5.9179 6.1794 6.1794 10.1436 10.1436 13.3732 13.3732 13.7983 13.7983 13.8131 13.8131 k = 0.1800 0.1039 0.0735 ( 2088 PWs) bands (ev): -69.1186 -69.1186 -36.0590 -36.0590 -35.7710 -35.7710 -35.7704 -35.7704 -6.4512 -6.4512 4.1810 4.1810 5.8991 5.8991 6.1613 6.1613 10.1986 10.1986 13.4148 13.4148 13.7540 13.7540 13.7690 13.7690 k = 0.1900 0.1097 0.0776 ( 2088 PWs) bands (ev): -69.1186 -69.1186 -36.0591 -36.0591 -35.7711 -35.7711 -35.7704 -35.7704 -6.4223 -6.4223 4.0361 4.0361 5.8802 5.8802 6.1429 6.1429 10.2443 10.2443 13.4679 13.4679 13.7013 13.7013 13.7157 13.7157 k = 0.2000 0.1155 0.0816 ( 2088 PWs) bands (ev): -69.1186 -69.1186 -36.0591 -36.0591 -35.7711 -35.7711 -35.7704 -35.7704 -6.3924 -6.3924 3.8922 3.8922 5.8613 5.8613 6.1242 6.1242 10.2809 10.2809 13.5302 13.5302 13.6439 13.6439 13.6556 13.6556 k = 0.2100 0.1212 0.0857 ( 2085 PWs) bands (ev): -69.1186 -69.1186 -36.0591 -36.0591 -35.7712 -35.7712 -35.7704 -35.7704 -6.3614 -6.3614 3.7495 3.7495 5.8423 5.8423 6.1055 6.1055 10.3088 10.3088 13.5615 13.5615 13.5905 13.5905 13.6237 13.6237 k = 0.2200 0.1270 0.0898 ( 2085 PWs) bands (ev): -69.1186 -69.1186 -36.0592 -36.0592 -35.7713 -35.7713 -35.7704 -35.7704 -6.3295 -6.3295 3.6083 3.6083 5.8235 5.8235 6.0866 6.0866 10.3286 10.3286 13.5021 13.5021 13.5222 13.5222 13.7009 13.7009 k = 0.2300 0.1328 0.0939 ( 2085 PWs) bands (ev): -69.1186 -69.1186 -36.0592 -36.0592 -35.7714 -35.7714 -35.7705 -35.7705 -6.2968 -6.2968 3.4689 3.4689 5.8047 5.8047 6.0678 6.0678 10.3411 10.3411 13.4335 13.4335 13.4521 13.4521 13.7943 13.7943 k = 0.2400 0.1386 0.0980 ( 2091 PWs) bands (ev): -69.1186 -69.1186 -36.0593 -36.0593 -35.7715 -35.7715 -35.7705 -35.7705 -6.2633 -6.2633 3.3317 3.3317 5.7861 5.7861 6.0491 6.0491 10.3470 10.3470 13.3634 13.3634 13.3812 13.3812 13.8959 13.8959 k = 0.2500 0.1443 0.1021 ( 2085 PWs) bands (ev): -69.1186 -69.1186 -36.0593 -36.0593 -35.7716 -35.7716 -35.7705 -35.7705 -6.2291 -6.2291 3.1967 3.1967 5.7677 5.7677 6.0305 6.0305 10.3474 10.3474 13.2932 13.2932 13.3105 13.3105 14.0036 14.0036 k = 0.2600 0.1501 0.1061 ( 2085 PWs) bands (ev): -69.1186 -69.1186 -36.0594 -36.0594 -35.7716 -35.7716 -35.7705 -35.7705 -6.1944 -6.1944 3.0644 3.0644 5.7496 5.7496 6.0122 6.0122 10.3431 10.3431 13.2236 13.2236 13.2405 13.2405 14.1155 14.1155 k = 0.2700 0.1559 0.1102 ( 2073 PWs) bands (ev): -69.1186 -69.1186 -36.0594 -36.0594 -35.7717 -35.7717 -35.7705 -35.7705 -6.1593 -6.1593 2.9350 2.9350 5.7319 5.7319 5.9942 5.9942 10.3348 10.3348 13.1553 13.1553 13.1718 13.1718 14.2297 14.2297 k = 0.2800 0.1617 0.1143 ( 2072 PWs) bands (ev): -69.1186 -69.1186 -36.0594 -36.0594 -35.7718 -35.7718 -35.7705 -35.7705 -6.1239 -6.1239 2.8086 2.8086 5.7145 5.7145 5.9765 5.9765 10.3234 10.3234 13.0884 13.0884 13.1046 13.1046 14.3440 14.3440 k = 0.2900 0.1674 0.1184 ( 2081 PWs) bands (ev): -69.1186 -69.1186 -36.0595 -36.0595 -35.7719 -35.7719 -35.7705 -35.7705 -6.0883 -6.0883 2.6855 2.6855 5.6975 5.6975 5.9592 5.9592 10.3094 10.3094 13.0234 13.0234 13.0393 13.0393 14.4561 14.4561 k = 0.3000 0.1732 0.1225 ( 2081 PWs) bands (ev): -69.1186 -69.1186 -36.0596 -36.0596 -35.7719 -35.7719 -35.7705 -35.7705 -6.0527 -6.0527 2.5660 2.5660 5.6810 5.6810 5.9424 5.9424 10.2935 10.2935 12.9606 12.9606 12.9762 12.9762 14.5630 14.5630 k = 0.3100 0.1790 0.1266 ( 2093 PWs) bands (ev): -69.1186 -69.1186 -36.0596 -36.0596 -35.7721 -35.7721 -35.7706 -35.7706 -6.0173 -6.0173 2.4503 2.4503 5.6650 5.6650 5.9262 5.9262 10.2763 10.2763 12.9002 12.9002 12.9155 12.9155 14.6619 14.6619 k = 0.3200 0.1848 0.1306 ( 2096 PWs) bands (ev): -69.1186 -69.1186 -36.0597 -36.0597 -35.7722 -35.7722 -35.7706 -35.7706 -5.9821 -5.9821 2.3386 2.3386 5.6496 5.6496 5.9105 5.9105 10.2582 10.2582 12.8423 12.8423 12.8573 12.8573 14.7499 14.7499 k = 0.3300 0.1905 0.1347 ( 2096 PWs) bands (ev): -69.1186 -69.1186 -36.0597 -36.0597 -35.7722 -35.7722 -35.7706 -35.7706 -5.9474 -5.9474 2.2311 2.2311 5.6348 5.6348 5.8954 5.8954 10.2396 10.2396 12.7871 12.7871 12.8018 12.8018 14.8244 14.8244 k = 0.3400 0.1963 0.1388 ( 2096 PWs) bands (ev): -69.1186 -69.1186 -36.0598 -36.0598 -35.7723 -35.7723 -35.7706 -35.7706 -5.9133 -5.9133 2.1282 2.1282 5.6207 5.6207 5.8810 5.8810 10.2208 10.2208 12.7347 12.7347 12.7492 12.7492 14.8837 14.8837 k = 0.3500 0.2021 0.1429 ( 2096 PWs) bands (ev): -69.1186 -69.1186 -36.0598 -36.0598 -35.7724 -35.7724 -35.7706 -35.7706 -5.8800 -5.8800 2.0299 2.0299 5.6072 5.6072 5.8672 5.8672 10.2021 10.2021 12.6851 12.6851 12.6993 12.6993 14.9279 14.9279 k = 0.3600 0.2078 0.1470 ( 2093 PWs) bands (ev): -69.1185 -69.1185 -36.0598 -36.0598 -35.7724 -35.7724 -35.7706 -35.7706 -5.8477 -5.8477 1.9366 1.9366 5.5945 5.5945 5.8542 5.8542 10.1839 10.1839 12.6384 12.6384 12.6525 12.6525 14.9580 14.9580 k = 0.3700 0.2136 0.1511 ( 2087 PWs) bands (ev): -69.1185 -69.1185 -36.0599 -36.0599 -35.7725 -35.7725 -35.7706 -35.7706 -5.8165 -5.8165 1.8484 1.8484 5.5825 5.5825 5.8420 5.8420 10.1663 10.1663 12.5948 12.5948 12.6086 12.6086 14.9762 14.9762 k = 0.3800 0.2194 0.1551 ( 2087 PWs) bands (ev): -69.1185 -69.1185 -36.0599 -36.0599 -35.7725 -35.7725 -35.7706 -35.7706 -5.7866 -5.7866 1.7656 1.7656 5.5713 5.5713 5.8305 5.8305 10.1494 10.1494 12.5543 12.5543 12.5679 12.5679 14.9851 14.9851 k = 0.3900 0.2252 0.1592 ( 2078 PWs) bands (ev): -69.1185 -69.1185 -36.0599 -36.0599 -35.7725 -35.7725 -35.7706 -35.7706 -5.7583 -5.7583 1.6885 1.6885 5.5609 5.5609 5.8199 5.8199 10.1334 10.1334 12.5169 12.5169 12.5303 12.5303 14.9871 14.9871 k = 0.4000 0.2309 0.1633 ( 2078 PWs) bands (ev): -69.1185 -69.1185 -36.0599 -36.0599 -35.7726 -35.7726 -35.7706 -35.7706 -5.7317 -5.7317 1.6172 1.6172 5.5513 5.5513 5.8101 5.8101 10.1185 10.1185 12.4825 12.4825 12.4958 12.4958 14.9842 14.9842 k = 0.4100 0.2367 0.1674 ( 2078 PWs) bands (ev): -69.1185 -69.1185 -36.0599 -36.0599 -35.7726 -35.7726 -35.7706 -35.7706 -5.7069 -5.7069 1.5519 1.5519 5.5426 5.5426 5.8012 5.8012 10.1047 10.1047 12.4514 12.4514 12.4645 12.4645 14.9782 14.9782 k = 0.4200 0.2425 0.1715 ( 2078 PWs) bands (ev): -69.1185 -69.1185 -36.0600 -36.0600 -35.7727 -35.7727 -35.7706 -35.7706 -5.6843 -5.6843 1.4929 1.4929 5.5347 5.5347 5.7932 5.7932 10.0922 10.0922 12.4234 12.4234 12.4364 12.4364 14.9703 14.9703 k = 0.4300 0.2483 0.1755 ( 2078 PWs) bands (ev): -69.1185 -69.1185 -36.0600 -36.0600 -35.7727 -35.7727 -35.7706 -35.7706 -5.6638 -5.6638 1.4404 1.4404 5.5277 5.5277 5.7861 5.7861 10.0810 10.0810 12.3987 12.3987 12.4116 12.4116 14.9616 14.9616 k = 0.4400 0.2540 0.1796 ( 2084 PWs) bands (ev): -69.1185 -69.1185 -36.0600 -36.0600 -35.7728 -35.7728 -35.7707 -35.7707 -5.6458 -5.6458 1.3944 1.3944 5.5217 5.5217 5.7799 5.7799 10.0711 10.0711 12.3772 12.3772 12.3900 12.3900 14.9529 14.9529 k = 0.4500 0.2598 0.1837 ( 2084 PWs) bands (ev): -69.1185 -69.1185 -36.0600 -36.0600 -35.7728 -35.7728 -35.7707 -35.7707 -5.6302 -5.6302 1.3553 1.3553 5.5165 5.5165 5.7746 5.7746 10.0627 10.0627 12.3590 12.3590 12.3717 12.3717 14.9447 14.9447 k = 0.4600 0.2656 0.1878 ( 2090 PWs) bands (ev): -69.1185 -69.1185 -36.0601 -36.0601 -35.7729 -35.7729 -35.7707 -35.7707 -5.6173 -5.6173 1.3230 1.3230 5.5122 5.5122 5.7703 5.7703 10.0557 10.0557 12.3441 12.3441 12.3567 12.3567 14.9374 14.9374 k = 0.4700 0.2714 0.1919 ( 2090 PWs) bands (ev): -69.1185 -69.1185 -36.0601 -36.0601 -35.7729 -35.7729 -35.7707 -35.7707 -5.6072 -5.6072 1.2978 1.2978 5.5089 5.5089 5.7669 5.7669 10.0503 10.0503 12.3325 12.3325 12.3451 12.3451 14.9315 14.9315 k = 0.4800 0.2771 0.1960 ( 2090 PWs) bands (ev): -69.1185 -69.1185 -36.0601 -36.0601 -35.7729 -35.7729 -35.7707 -35.7707 -5.5999 -5.5999 1.2798 1.2798 5.5066 5.5066 5.7645 5.7645 10.0464 10.0464 12.3242 12.3242 12.3367 12.3367 14.9271 14.9271 k = 0.4900 0.2829 0.2000 ( 2078 PWs) bands (ev): -69.1185 -69.1185 -36.0601 -36.0601 -35.7729 -35.7729 -35.7706 -35.7706 -5.5955 -5.5955 1.2689 1.2689 5.5052 5.5052 5.7630 5.7630 10.0441 10.0441 12.3194 12.3194 12.3319 12.3319 14.9244 14.9244 k = 0.5000 0.2887 0.2041 ( 2060 PWs) bands (ev): -69.1185 -69.1185 -36.0600 -36.0600 -35.7728 -35.7728 -35.7706 -35.7706 -5.5940 -5.5940 1.2653 1.2653 5.5047 5.5047 5.7625 5.7625 10.0435 10.0435 12.3178 12.3178 12.3303 12.3303 14.9236 14.9236 k = 0.5000 0.2887 0.2041 ( 2060 PWs) bands (ev): -69.1185 -69.1185 -36.0600 -36.0600 -35.7728 -35.7728 -35.7706 -35.7706 -5.5940 -5.5940 1.2653 1.2653 5.5047 5.5047 5.7625 5.7625 10.0435 10.0435 12.3178 12.3178 12.3303 12.3303 14.9236 14.9236 k = 0.5035 0.2787 0.2098 ( 2072 PWs) bands (ev): -69.1185 -69.1185 -36.0600 -36.0600 -35.7728 -35.7728 -35.7707 -35.7707 -5.5935 -5.5935 1.2665 1.2665 5.5008 5.5008 5.7583 5.7583 10.0509 10.0509 12.3123 12.3123 12.3300 12.3300 14.9360 14.9360 k = 0.5069 0.2686 0.2155 ( 2086 PWs) bands (ev): -69.1185 -69.1185 -36.0601 -36.0601 -35.7729 -35.7729 -35.7707 -35.7707 -5.5922 -5.5922 1.2702 1.2702 5.4887 5.4887 5.7462 5.7462 10.0730 10.0730 12.2874 12.2874 12.3387 12.3387 14.9727 14.9727 k = 0.5104 0.2586 0.2211 ( 2086 PWs) bands (ev): -69.1185 -69.1185 -36.0601 -36.0601 -35.7729 -35.7729 -35.7707 -35.7707 -5.5899 -5.5899 1.2763 1.2763 5.4679 5.4679 5.7273 5.7273 10.1092 10.1092 12.2454 12.2454 12.3558 12.3558 15.0319 15.0319 k = 0.5139 0.2486 0.2268 ( 2086 PWs) bands (ev): -69.1185 -69.1185 -36.0601 -36.0601 -35.7729 -35.7729 -35.7707 -35.7707 -5.5867 -5.5867 1.2849 1.2849 5.4372 5.4372 5.7035 5.7035 10.1583 10.1583 12.1902 12.1902 12.3802 12.3802 15.1106 15.1106 k = 0.5174 0.2386 0.2325 ( 2086 PWs) bands (ev): -69.1185 -69.1185 -36.0601 -36.0601 -35.7729 -35.7729 -35.7707 -35.7707 -5.5826 -5.5826 1.2959 1.2959 5.3956 5.3956 5.6768 5.6768 10.2189 10.2189 12.1250 12.1250 12.4115 12.4115 15.2058 15.2058 k = 0.5208 0.2285 0.2381 ( 2085 PWs) bands (ev): -69.1185 -69.1185 -36.0601 -36.0601 -35.7729 -35.7729 -35.7707 -35.7707 -5.5777 -5.5777 1.3094 1.3094 5.3428 5.3428 5.6488 5.6488 10.2891 10.2891 12.0534 12.0534 12.4494 12.4494 15.3138 15.3138 k = 0.5243 0.2185 0.2438 ( 2089 PWs) bands (ev): -69.1185 -69.1185 -36.0601 -36.0601 -35.7729 -35.7729 -35.7708 -35.7708 -5.5719 -5.5719 1.3253 1.3253 5.2790 5.2790 5.6205 5.6205 10.3662 10.3662 11.9789 11.9789 12.4939 12.4939 15.4307 15.4307 k = 0.5278 0.2085 0.2495 ( 2091 PWs) bands (ev): -69.1185 -69.1185 -36.0601 -36.0601 -35.7729 -35.7729 -35.7708 -35.7708 -5.5654 -5.5654 1.3436 1.3436 5.2052 5.2052 5.5923 5.5923 10.4473 10.4473 11.9057 11.9057 12.5448 12.5448 15.5523 15.5523 k = 0.5312 0.1985 0.2552 ( 2090 PWs) bands (ev): -69.1185 -69.1185 -36.0601 -36.0601 -35.7729 -35.7729 -35.7708 -35.7708 -5.5580 -5.5580 1.3644 1.3644 5.1227 5.1227 5.5640 5.5640 10.5282 10.5282 11.8385 11.8385 12.6017 12.6017 15.6734 15.6734 k = 0.5347 0.1884 0.2608 ( 2089 PWs) bands (ev): -69.1185 -69.1185 -36.0602 -36.0602 -35.7729 -35.7729 -35.7709 -35.7709 -5.5498 -5.5498 1.3875 1.3875 5.0330 5.0330 5.5355 5.5355 10.6032 10.6032 11.7830 11.7830 12.6646 12.6646 15.7871 15.7871 k = 0.5382 0.1784 0.2665 ( 2087 PWs) bands (ev): -69.1185 -69.1185 -36.0602 -36.0602 -35.7729 -35.7729 -35.7709 -35.7709 -5.5410 -5.5410 1.4130 1.4130 4.9374 4.9374 5.5066 5.5066 10.6651 10.6651 11.7466 11.7466 12.7331 12.7331 15.8838 15.8838 k = 0.5417 0.1684 0.2722 ( 2091 PWs) bands (ev): -69.1185 -69.1185 -36.0602 -36.0602 -35.7729 -35.7729 -35.7709 -35.7709 -5.5314 -5.5314 1.4408 1.4408 4.8371 4.8371 5.4771 5.4771 10.7059 10.7059 11.7372 11.7372 12.8069 12.8069 15.9510 15.9510 k = 0.5451 0.1584 0.2778 ( 2089 PWs) bands (ev): -69.1185 -69.1185 -36.0602 -36.0602 -35.7728 -35.7728 -35.7710 -35.7710 -5.5213 -5.5213 1.4710 1.4710 4.7332 4.7332 5.4469 5.4469 10.7197 10.7197 11.7605 11.7605 12.8859 12.8859 15.9769 15.9769 k = 0.5486 0.1483 0.2835 ( 2085 PWs) bands (ev): -69.1185 -69.1185 -36.0602 -36.0602 -35.7728 -35.7728 -35.7710 -35.7710 -5.5105 -5.5105 1.5035 1.5035 4.6265 4.6265 5.4162 5.4162 10.7053 10.7053 11.8172 11.8172 12.9696 12.9696 15.9575 15.9575 k = 0.5521 0.1383 0.2892 ( 2083 PWs) bands (ev): -69.1185 -69.1185 -36.0602 -36.0602 -35.7728 -35.7728 -35.7710 -35.7710 -5.4992 -5.4992 1.5382 1.5382 4.5180 4.5180 5.3849 5.3849 10.6671 10.6671 11.9025 11.9025 13.0578 13.0578 15.8995 15.8995 k = 0.5556 0.1283 0.2948 ( 2083 PWs) bands (ev): -69.1185 -69.1185 -36.0602 -36.0602 -35.7728 -35.7728 -35.7711 -35.7711 -5.4875 -5.4875 1.5752 1.5752 4.4083 4.4083 5.3531 5.3531 10.6115 10.6115 12.0093 12.0093 13.1501 13.1501 15.8147 15.8147 k = 0.5590 0.1183 0.3005 ( 2083 PWs) bands (ev): -69.1185 -69.1185 -36.0602 -36.0602 -35.7728 -35.7728 -35.7711 -35.7711 -5.4753 -5.4753 1.6145 1.6145 4.2979 4.2979 5.3210 5.3210 10.5443 10.5443 12.1309 12.1309 13.2462 13.2462 15.7137 15.7137 k = 0.5625 0.1083 0.3062 ( 2089 PWs) bands (ev): -69.1185 -69.1185 -36.0603 -36.0603 -35.7728 -35.7728 -35.7712 -35.7712 -5.4628 -5.4628 1.6559 1.6559 4.1875 4.1875 5.2885 5.2885 10.4700 10.4700 12.2620 12.2620 13.3456 13.3456 15.6042 15.6042 k = 0.5660 0.0982 0.3119 ( 2095 PWs) bands (ev): -69.1185 -69.1185 -36.0603 -36.0603 -35.7728 -35.7728 -35.7712 -35.7712 -5.4501 -5.4501 1.6994 1.6994 4.0776 4.0776 5.2560 5.2560 10.3916 10.3916 12.3982 12.3982 13.4481 13.4481 15.4917 15.4917 k = 0.5694 0.0882 0.3175 ( 2093 PWs) bands (ev): -69.1185 -69.1185 -36.0603 -36.0603 -35.7728 -35.7728 -35.7713 -35.7713 -5.4371 -5.4371 1.7449 1.7449 3.9687 3.9687 5.2234 5.2234 10.3113 10.3113 12.5358 12.5358 13.5533 13.5533 15.3807 15.3807 k = 0.5729 0.0782 0.3232 ( 2091 PWs) bands (ev): -69.1185 -69.1185 -36.0603 -36.0603 -35.7728 -35.7728 -35.7713 -35.7713 -5.4240 -5.4240 1.7925 1.7925 3.8610 3.8610 5.1909 5.1909 10.2304 10.2304 12.6709 12.6709 13.6606 13.6606 15.2751 15.2751 k = 0.5764 0.0682 0.3289 ( 2093 PWs) bands (ev): -69.1185 -69.1185 -36.0604 -36.0604 -35.7728 -35.7728 -35.7714 -35.7714 -5.4109 -5.4109 1.8420 1.8420 3.7551 3.7551 5.1586 5.1586 10.1499 10.1499 12.7997 12.7997 13.7696 13.7696 15.1793 15.1793 k = 0.5799 0.0581 0.3345 ( 2091 PWs) bands (ev): -69.1185 -69.1185 -36.0604 -36.0604 -35.7728 -35.7728 -35.7714 -35.7714 -5.3979 -5.3979 1.8933 1.8933 3.6514 3.6514 5.1267 5.1267 10.0704 10.0704 12.9174 12.9174 13.8798 13.8798 15.0980 15.0980 k = 0.5833 0.0481 0.3402 ( 2095 PWs) bands (ev): -69.1185 -69.1185 -36.0604 -36.0604 -35.7728 -35.7728 -35.7715 -35.7715 -5.3850 -5.3850 1.9464 1.9464 3.5501 3.5501 5.0952 5.0952 9.9926 9.9926 13.0186 13.0186 13.9907 13.9907 15.0366 15.0366 k = 0.5868 0.0381 0.3459 ( 2097 PWs) bands (ev): -69.1185 -69.1185 -36.0604 -36.0604 -35.7728 -35.7728 -35.7715 -35.7715 -5.3724 -5.3724 2.0010 2.0010 3.4518 3.4518 5.0643 5.0643 9.9167 9.9167 13.0973 13.0973 14.1018 14.1018 15.0011 15.0011 k = 0.5903 0.0281 0.3515 ( 2097 PWs) bands (ev): -69.1185 -69.1185 -36.0604 -36.0604 -35.7728 -35.7728 -35.7715 -35.7715 -5.3601 -5.3601 2.0569 2.0569 3.3568 3.3568 5.0341 5.0341 9.8432 9.8432 13.1483 13.1483 14.2124 14.2124 14.9966 14.9966 k = 0.5938 0.0180 0.3572 ( 2099 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7728 -35.7728 -35.7716 -35.7716 -5.3482 -5.3482 2.1139 2.1139 3.2656 3.2656 5.0047 5.0047 9.7721 9.7721 13.1685 13.1685 14.3221 14.3221 15.0261 15.0261 k = 0.5972 0.0080 0.3629 ( 2098 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7728 -35.7728 -35.7716 -35.7716 -5.3369 -5.3369 2.1716 2.1716 3.1789 3.1789 4.9761 4.9761 9.7037 9.7037 13.1582 13.1582 14.4302 14.4302 15.0889 15.0889 k = 0.6007-0.0020 0.3686 ( 2095 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7728 -35.7728 -35.7716 -35.7716 -5.3263 -5.3263 2.2293 2.2293 3.0973 3.0973 4.9484 4.9484 9.6381 9.6381 13.1209 13.1209 14.5364 14.5364 15.1810 15.1810 k = 0.6042-0.0120 0.3742 ( 2099 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7728 -35.7728 -35.7717 -35.7717 -5.3164 -5.3164 2.2860 2.2860 3.0221 3.0221 4.9218 4.9218 9.5754 9.5754 13.0619 13.0619 14.6400 14.6400 15.2964 15.2964 k = 0.6076-0.0221 0.3799 ( 2099 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7728 -35.7728 -35.7717 -35.7717 -5.3074 -5.3074 2.3401 2.3401 2.9551 2.9551 4.8964 4.8964 9.5157 9.5157 12.9867 12.9867 14.7406 14.7406 15.4285 15.4285 k = 0.6111-0.0321 0.3856 ( 2103 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7728 -35.7728 -35.7717 -35.7717 -5.2993 -5.2993 2.3885 2.3885 2.8994 2.8994 4.8721 4.8721 9.4591 9.4591 12.8998 12.8998 14.8376 14.8376 15.5711 15.5711 k = 0.6146-0.0421 0.3912 ( 2104 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7728 -35.7728 -35.7717 -35.7717 -5.2923 -5.2923 2.4262 2.4262 2.8601 2.8601 4.8490 4.8490 9.4057 9.4057 12.8051 12.8051 14.9308 14.9308 15.7173 15.7173 k = 0.6181-0.0521 0.3969 ( 2102 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7728 -35.7728 -35.7717 -35.7717 -5.2865 -5.2865 2.4469 2.4469 2.8437 2.8437 4.8273 4.8273 9.3554 9.3554 12.7053 12.7053 15.0196 15.0196 15.8591 15.8591 k = 0.6215-0.0621 0.4026 ( 2097 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7728 -35.7728 -35.7717 -35.7717 -5.2819 -5.2819 2.4466 2.4466 2.8541 2.8541 4.8070 4.8070 9.3084 9.3084 12.6024 12.6024 15.1038 15.1038 15.9848 15.9848 k = 0.6250-0.0722 0.4082 ( 2097 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7728 -35.7728 -35.7717 -35.7717 -5.2787 -5.2787 2.4284 2.4284 2.8884 2.8884 4.7881 4.7881 9.2647 9.2647 12.4982 12.4982 15.1831 15.1831 16.0787 16.0787 k = 0.6250-0.0722 0.4082 ( 2097 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7728 -35.7728 -35.7717 -35.7717 -5.2787 -5.2787 2.4284 2.4284 2.8884 2.8884 4.7881 4.7881 9.2647 9.2647 12.4982 12.4982 15.1831 15.1831 16.0787 16.0787 k = 0.6190-0.0687 0.4180 ( 2097 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7728 -35.7728 -35.7717 -35.7717 -5.2785 -5.2785 2.4294 2.4294 2.8892 2.8892 4.7819 4.7819 9.2731 9.2731 12.4999 12.4999 15.1642 15.1642 16.0690 16.0690 k = 0.6131-0.0653 0.4277 ( 2105 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7728 -35.7728 -35.7718 -35.7718 -5.2780 -5.2780 2.4326 2.4326 2.8917 2.8917 4.7634 4.7634 9.2979 9.2979 12.5050 12.5050 15.1102 15.1102 16.0402 16.0402 k = 0.6071-0.0619 0.4374 ( 2111 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7728 -35.7728 -35.7718 -35.7718 -5.2771 -5.2771 2.4378 2.4378 2.8957 2.8957 4.7331 4.7331 9.3386 9.3386 12.5137 12.5137 15.0284 15.0284 15.9933 15.9933 k = 0.6012-0.0584 0.4471 ( 2105 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7728 -35.7728 -35.7718 -35.7718 -5.2759 -5.2759 2.4450 2.4450 2.9014 2.9014 4.6920 4.6920 9.3941 9.3941 12.5260 12.5260 14.9270 14.9270 15.9297 15.9297 k = 0.5952-0.0550 0.4568 ( 2105 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7728 -35.7728 -35.7718 -35.7718 -5.2743 -5.2743 2.4544 2.4544 2.9085 2.9085 4.6411 4.6411 9.4631 9.4631 12.5419 12.5419 14.8127 14.8127 15.8513 15.8513 k = 0.5893-0.0515 0.4666 ( 2101 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7728 -35.7728 -35.7718 -35.7718 -5.2725 -5.2725 2.4658 2.4658 2.9171 2.9171 4.5817 4.5817 9.5441 9.5441 12.5618 12.5618 14.6907 14.6907 15.7600 15.7600 k = 0.5833-0.0481 0.4763 ( 2103 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7728 -35.7728 -35.7718 -35.7718 -5.2704 -5.2704 2.4792 2.4792 2.9269 2.9269 4.5151 4.5151 9.6353 9.6353 12.5857 12.5857 14.5646 14.5646 15.6579 15.6579 k = 0.5774-0.0447 0.4860 ( 2103 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7728 -35.7728 -35.7718 -35.7718 -5.2681 -5.2681 2.4946 2.4946 2.9379 2.9379 4.4428 4.4428 9.7348 9.7348 12.6140 12.6140 14.4373 14.4373 15.5467 15.5467 k = 0.5714-0.0412 0.4957 ( 2104 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7728 -35.7728 -35.7718 -35.7718 -5.2656 -5.2656 2.5121 2.5121 2.9498 2.9498 4.3661 4.3661 9.8405 9.8405 12.6471 12.6471 14.3110 14.3110 15.4281 15.4281 k = 0.5655-0.0378 0.5055 ( 2102 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7728 -35.7728 -35.7719 -35.7719 -5.2629 -5.2629 2.5315 2.5315 2.9623 2.9623 4.2866 4.2866 9.9504 9.9504 12.6853 12.6853 14.1875 14.1875 15.3035 15.3035 k = 0.5595-0.0344 0.5152 ( 2106 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7727 -35.7727 -35.7719 -35.7719 -5.2601 -5.2601 2.5528 2.5528 2.9751 2.9751 4.2055 4.2055 10.0623 10.0623 12.7290 12.7290 14.0683 14.0683 15.1742 15.1742 k = 0.5536-0.0309 0.5249 ( 2110 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7728 -35.7728 -35.7719 -35.7719 -5.2573 -5.2573 2.5760 2.5760 2.9877 2.9877 4.1244 4.1244 10.1736 10.1736 12.7789 12.7789 13.9549 13.9549 15.0414 15.0414 k = 0.5476-0.0275 0.5346 ( 2112 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7728 -35.7728 -35.7720 -35.7720 -5.2545 -5.2545 2.6010 2.6010 2.9995 2.9995 4.0448 4.0448 10.2821 10.2821 12.8353 12.8353 13.8491 13.8491 14.9058 14.9058 k = 0.5417-0.0241 0.5443 ( 2114 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7727 -35.7727 -35.7720 -35.7720 -5.2517 -5.2517 2.6277 2.6277 3.0096 3.0096 3.9683 3.9683 10.3850 10.3850 12.8985 12.8985 13.7526 13.7526 14.7683 14.7683 k = 0.5357-0.0206 0.5541 ( 2108 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7727 -35.7727 -35.7720 -35.7720 -5.2491 -5.2491 2.6560 2.6560 3.0170 3.0170 3.8969 3.8969 10.4799 10.4799 12.9683 12.9683 13.6680 13.6680 14.6296 14.6296 k = 0.5298-0.0172 0.5638 ( 2108 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7727 -35.7727 -35.7720 -35.7720 -5.2467 -5.2467 2.6856 2.6856 3.0205 3.0205 3.8325 3.8325 10.5641 10.5641 13.0428 13.0428 13.5989 13.5989 14.4904 14.4904 k = 0.5238-0.0137 0.5735 ( 2116 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7727 -35.7727 -35.7720 -35.7720 -5.2446 -5.2446 2.7160 2.7160 3.0188 3.0188 3.7772 3.7772 10.6355 10.6355 13.1172 13.1172 13.5520 13.5520 14.3510 14.3510 k = 0.5179-0.0103 0.5832 ( 2128 PWs) bands (ev): -69.1185 -69.1185 -36.0607 -36.0607 -35.7727 -35.7727 -35.7721 -35.7721 -5.2427 -5.2427 2.7466 2.7466 3.0111 3.0111 3.7332 3.7332 10.6921 10.6921 13.1798 13.1798 13.5403 13.5403 14.2121 14.2121 k = 0.5119-0.0069 0.5929 ( 2122 PWs) bands (ev): -69.1185 -69.1185 -36.0607 -36.0607 -35.7727 -35.7727 -35.7721 -35.7721 -5.2414 -5.2414 2.7756 2.7756 2.9980 2.9980 3.7017 3.7017 10.7327 10.7327 13.2163 13.2163 13.5788 13.5788 14.0745 14.0745 k = 0.5060-0.0034 0.6027 ( 2120 PWs) bands (ev): -69.1185 -69.1185 -36.0607 -36.0607 -35.7727 -35.7727 -35.7721 -35.7721 -5.2405 -5.2405 2.7991 2.7991 2.9833 2.9833 3.6834 3.6834 10.7569 10.7569 13.2274 13.2274 13.6648 13.6648 13.9402 13.9402 k = 0.5000-0.0000 0.6124 ( 2120 PWs) bands (ev): -69.1185 -69.1185 -36.0607 -36.0607 -35.7727 -35.7727 -35.7721 -35.7721 -5.2402 -5.2402 2.8093 2.8093 2.9758 2.9758 3.6776 3.6776 10.7647 10.7647 13.2283 13.2283 13.7510 13.7510 13.8410 13.8410 k = 0.5000-0.0000 0.6124 ( 2120 PWs) bands (ev): -69.1185 -69.1185 -36.0607 -36.0607 -35.7727 -35.7727 -35.7721 -35.7721 -5.2402 -5.2402 2.8093 2.8093 2.9758 2.9758 3.6776 3.6776 10.7647 10.7647 13.2283 13.2283 13.7510 13.7510 13.8410 13.8410 k = 0.5000 0.0070 0.6024 ( 2120 PWs) bands (ev): -69.1185 -69.1185 -36.0607 -36.0607 -35.7727 -35.7727 -35.7721 -35.7721 -5.2407 -5.2407 2.8062 2.8062 2.9728 2.9728 3.6873 3.6873 10.7643 10.7643 13.2117 13.2117 13.7617 13.7617 13.8517 13.8517 k = 0.5000 0.0141 0.5925 ( 2126 PWs) bands (ev): -69.1185 -69.1185 -36.0607 -36.0607 -35.7727 -35.7727 -35.7721 -35.7721 -5.2425 -5.2425 2.7953 2.7953 2.9668 2.9668 3.7150 3.7150 10.7631 10.7631 13.1668 13.1668 13.7873 13.7873 13.8852 13.8852 k = 0.5000 0.0211 0.5825 ( 2126 PWs) bands (ev): -69.1185 -69.1185 -36.0607 -36.0607 -35.7727 -35.7727 -35.7721 -35.7721 -5.2453 -5.2453 2.7730 2.7730 2.9646 2.9646 3.7576 3.7576 10.7612 10.7612 13.1035 13.1035 13.8188 13.8188 13.9403 13.9403 k = 0.5000 0.0282 0.5725 ( 2124 PWs) bands (ev): -69.1185 -69.1185 -36.0607 -36.0607 -35.7727 -35.7727 -35.7721 -35.7721 -5.2493 -5.2493 2.7375 2.7375 2.9711 2.9711 3.8115 3.8115 10.7589 10.7589 13.0294 13.0294 13.8549 13.8549 14.0102 14.0102 k = 0.5000 0.0352 0.5626 ( 2114 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7727 -35.7727 -35.7720 -35.7720 -5.2543 -5.2543 2.6911 2.6911 2.9875 2.9875 3.8737 3.8737 10.7564 10.7564 12.9496 12.9496 13.8970 13.8970 14.0877 14.0877 k = 0.5000 0.0422 0.5526 ( 2114 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7727 -35.7727 -35.7720 -35.7720 -5.2604 -5.2604 2.6370 2.6370 3.0124 3.0124 3.9417 3.9417 10.7539 10.7539 12.8665 12.8665 13.9458 13.9458 14.1681 14.1681 k = 0.5000 0.0493 0.5427 ( 2116 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7727 -35.7727 -35.7720 -35.7720 -5.2675 -5.2675 2.5782 2.5782 3.0448 3.0448 4.0138 4.0138 10.7520 10.7520 12.7817 12.7817 14.0017 14.0017 14.2483 14.2483 k = 0.5000 0.0563 0.5327 ( 2108 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7727 -35.7727 -35.7719 -35.7719 -5.2756 -5.2756 2.5167 2.5167 3.0837 3.0837 4.0886 4.0886 10.7509 10.7509 12.6963 12.6963 14.0645 14.0645 14.3257 14.3257 k = 0.5000 0.0634 0.5228 ( 2110 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7727 -35.7727 -35.7719 -35.7719 -5.2845 -5.2845 2.4536 2.4536 3.1285 3.1285 4.1652 4.1652 10.7510 10.7510 12.6107 12.6107 14.1338 14.1338 14.3978 14.3978 k = 0.5000 0.0704 0.5128 ( 2106 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7727 -35.7727 -35.7718 -35.7718 -5.2942 -5.2942 2.3900 2.3900 3.1790 3.1790 4.2428 4.2428 10.7529 10.7529 12.5253 12.5253 14.2091 14.2091 14.4620 14.4620 k = 0.5000 0.0774 0.5028 ( 2100 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7727 -35.7727 -35.7718 -35.7718 -5.3047 -5.3047 2.3265 2.3265 3.2347 3.2347 4.3209 4.3209 10.7569 10.7569 12.4403 12.4403 14.2895 14.2895 14.5156 14.5156 k = 0.5000 0.0845 0.4929 ( 2102 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7727 -35.7727 -35.7717 -35.7717 -5.3158 -5.3158 2.2634 2.2634 3.2954 3.2954 4.3989 4.3989 10.7634 10.7634 12.3558 12.3558 14.3735 14.3735 14.5566 14.5566 k = 0.5000 0.0915 0.4829 ( 2100 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7727 -35.7727 -35.7717 -35.7717 -5.3276 -5.3276 2.2013 2.2013 3.3610 3.3610 4.4765 4.4765 10.7729 10.7729 12.2718 12.2718 14.4556 14.4556 14.5862 14.5862 k = 0.5000 0.0986 0.4730 ( 2100 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7728 -35.7728 -35.7716 -35.7716 -5.3398 -5.3398 2.1403 2.1403 3.4311 3.4311 4.5532 4.5532 10.7856 10.7856 12.1882 12.1882 14.5120 14.5120 14.6246 14.6246 k = 0.5000 0.1056 0.4630 ( 2090 PWs) bands (ev): -69.1185 -69.1185 -36.0604 -36.0604 -35.7727 -35.7727 -35.7716 -35.7716 -5.3525 -5.3525 2.0806 2.0806 3.5056 3.5056 4.6287 4.6287 10.8021 10.8021 12.1051 12.1051 14.5093 14.5093 14.7024 14.7024 k = 0.5000 0.1127 0.4531 ( 2090 PWs) bands (ev): -69.1185 -69.1185 -36.0604 -36.0604 -35.7727 -35.7727 -35.7715 -35.7715 -5.3655 -5.3655 2.0224 2.0224 3.5842 3.5842 4.7028 4.7028 10.8225 10.8225 12.0221 12.0221 14.4646 14.4646 14.8014 14.8014 k = 0.5000 0.1197 0.4431 ( 2092 PWs) bands (ev): -69.1185 -69.1185 -36.0604 -36.0604 -35.7728 -35.7728 -35.7715 -35.7715 -5.3788 -5.3788 1.9659 1.9659 3.6667 3.6667 4.7751 4.7751 10.8473 10.8473 11.9392 11.9392 14.3916 14.3916 14.9083 14.9083 k = 0.5000 0.1267 0.4331 ( 2092 PWs) bands (ev): -69.1185 -69.1185 -36.0604 -36.0604 -35.7728 -35.7728 -35.7714 -35.7714 -5.3922 -5.3922 1.9111 1.9111 3.7528 3.7528 4.8455 4.8455 10.8766 10.8766 11.8561 11.8561 14.2963 14.2963 15.0197 15.0197 k = 0.5000 0.1338 0.4232 ( 2092 PWs) bands (ev): -69.1185 -69.1185 -36.0604 -36.0604 -35.7728 -35.7728 -35.7714 -35.7714 -5.4058 -5.4058 1.8582 1.8582 3.8423 3.8423 4.9136 4.9136 10.9107 10.9107 11.7727 11.7727 14.1835 14.1835 15.1340 15.1340 k = 0.5000 0.1408 0.4132 ( 2092 PWs) bands (ev): -69.1185 -69.1185 -36.0603 -36.0603 -35.7728 -35.7728 -35.7713 -35.7713 -5.4193 -5.4193 1.8072 1.8072 3.9349 3.9349 4.9794 4.9794 10.9496 10.9496 11.6885 11.6885 14.0579 14.0579 15.2502 15.2502 k = 0.5000 0.1479 0.4033 ( 2092 PWs) bands (ev): -69.1185 -69.1185 -36.0603 -36.0603 -35.7728 -35.7728 -35.7713 -35.7713 -5.4328 -5.4328 1.7583 1.7583 4.0302 4.0302 5.0425 5.0425 10.9937 10.9937 11.6034 11.6034 13.9237 13.9237 15.3670 15.3670 k = 0.5000 0.1549 0.3933 ( 2098 PWs) bands (ev): -69.1185 -69.1185 -36.0603 -36.0603 -35.7728 -35.7728 -35.7713 -35.7713 -5.4462 -5.4462 1.7114 1.7114 4.1278 4.1278 5.1030 5.1030 11.0427 11.0427 11.5169 11.5169 13.7848 13.7848 15.4832 15.4832 k = 0.5000 0.1619 0.3834 ( 2092 PWs) bands (ev): -69.1185 -69.1185 -36.0603 -36.0603 -35.7728 -35.7728 -35.7712 -35.7712 -5.4593 -5.4593 1.6667 1.6667 4.2275 4.2275 5.1607 5.1607 11.0968 11.0968 11.4291 11.4291 13.6445 13.6445 15.5968 15.5968 k = 0.5000 0.1690 0.3734 ( 2088 PWs) bands (ev): -69.1185 -69.1185 -36.0603 -36.0603 -35.7728 -35.7728 -35.7711 -35.7711 -5.4722 -5.4722 1.6241 1.6241 4.3287 4.3287 5.2155 5.2155 11.1552 11.1552 11.3400 11.3400 13.5056 13.5056 15.7052 15.7052 k = 0.5000 0.1760 0.3634 ( 2090 PWs) bands (ev): -69.1185 -69.1185 -36.0603 -36.0603 -35.7728 -35.7728 -35.7711 -35.7711 -5.4846 -5.4846 1.5838 1.5838 4.4310 4.4310 5.2673 5.2673 11.2092 11.2092 11.2584 11.2584 13.3704 13.3704 15.8045 15.8045 k = 0.5000 0.1831 0.3535 ( 2090 PWs) bands (ev): -69.1185 -69.1185 -36.0602 -36.0602 -35.7728 -35.7728 -35.7711 -35.7711 -5.4967 -5.4967 1.5458 1.5458 4.5337 4.5337 5.3162 5.3162 11.1474 11.1474 11.2951 11.2951 13.2407 13.2407 15.8884 15.8884 k = 0.5000 0.1901 0.3435 ( 2088 PWs) bands (ev): -69.1185 -69.1185 -36.0602 -36.0602 -35.7728 -35.7728 -35.7710 -35.7710 -5.5083 -5.5083 1.5101 1.5101 4.6364 4.6364 5.3621 5.3621 11.0527 11.0527 11.3672 11.3672 13.1179 13.1179 15.9481 15.9481 k = 0.5000 0.1971 0.3336 ( 2088 PWs) bands (ev): -69.1185 -69.1185 -36.0602 -36.0602 -35.7728 -35.7728 -35.7710 -35.7710 -5.5193 -5.5193 1.4767 1.4767 4.7381 4.7381 5.4052 5.4052 10.9550 10.9550 11.4446 11.4446 13.0031 13.0031 15.9727 15.9727 k = 0.5000 0.2042 0.3236 ( 2090 PWs) bands (ev): -69.1185 -69.1185 -36.0602 -36.0602 -35.7729 -35.7729 -35.7709 -35.7709 -5.5298 -5.5298 1.4457 1.4457 4.8382 4.8382 5.4455 5.4455 10.8559 10.8559 11.5258 11.5258 12.8972 12.8972 15.9539 15.9539 k = 0.5000 0.2112 0.3137 ( 2092 PWs) bands (ev): -69.1185 -69.1185 -36.0602 -36.0602 -35.7729 -35.7729 -35.7709 -35.7709 -5.5395 -5.5395 1.4171 1.4171 4.9357 4.9357 5.4833 5.4833 10.7563 10.7563 11.6101 11.6101 12.8006 12.8006 15.8928 15.8928 k = 0.5000 0.2183 0.3037 ( 2090 PWs) bands (ev): -69.1185 -69.1185 -36.0602 -36.0602 -35.7729 -35.7729 -35.7709 -35.7709 -5.5486 -5.5486 1.3909 1.3909 5.0294 5.0294 5.5188 5.5188 10.6573 10.6573 11.6967 11.6967 12.7136 12.7136 15.7996 15.7996 k = 0.5000 0.2253 0.2937 ( 2090 PWs) bands (ev): -69.1185 -69.1185 -36.0602 -36.0602 -35.7729 -35.7729 -35.7708 -35.7708 -5.5570 -5.5570 1.3671 1.3671 5.1180 5.1180 5.5524 5.5524 10.5603 10.5603 11.7843 11.7843 12.6360 12.6360 15.6870 15.6870 k = 0.5000 0.2323 0.2838 ( 2090 PWs) bands (ev): -69.1185 -69.1185 -36.0601 -36.0601 -35.7729 -35.7729 -35.7708 -35.7708 -5.5646 -5.5646 1.3458 1.3458 5.2002 5.2002 5.5844 5.5844 10.4668 10.4668 11.8719 11.8719 12.5678 12.5678 15.5653 15.5653 k = 0.5000 0.2394 0.2738 ( 2090 PWs) bands (ev): -69.1185 -69.1185 -36.0601 -36.0601 -35.7729 -35.7729 -35.7708 -35.7708 -5.5713 -5.5713 1.3270 1.3270 5.2743 5.2743 5.6152 5.6152 10.3784 10.3784 11.9578 11.9578 12.5087 12.5087 15.4421 15.4421 k = 0.5000 0.2464 0.2639 ( 2092 PWs) bands (ev): -69.1185 -69.1185 -36.0601 -36.0601 -35.7729 -35.7729 -35.7708 -35.7708 -5.5773 -5.5773 1.3107 1.3107 5.3389 5.3389 5.6452 5.6452 10.2969 10.2969 12.0403 12.0403 12.4584 12.4584 15.3231 15.3231 k = 0.5000 0.2535 0.2539 ( 2090 PWs) bands (ev): -69.1185 -69.1185 -36.0601 -36.0601 -35.7729 -35.7729 -35.7707 -35.7707 -5.5823 -5.5823 1.2968 1.2968 5.3927 5.3927 5.6744 5.6744 10.2240 10.2240 12.1171 12.1171 12.4166 12.4166 15.2129 15.2129 k = 0.5000 0.2605 0.2440 ( 2090 PWs) bands (ev): -69.1185 -69.1185 -36.0601 -36.0601 -35.7729 -35.7729 -35.7707 -35.7707 -5.5865 -5.5865 1.2855 1.2855 5.4353 5.4353 5.7019 5.7019 10.1615 10.1615 12.1856 12.1856 12.3829 12.3829 15.1155 15.1155 k = 0.5000 0.2676 0.2340 ( 2082 PWs) bands (ev): -69.1185 -69.1185 -36.0601 -36.0601 -35.7729 -35.7729 -35.7707 -35.7707 -5.5898 -5.5898 1.2766 1.2766 5.4668 5.4668 5.7264 5.7264 10.1110 10.1110 12.2430 12.2430 12.3572 12.3572 15.0348 15.0348 k = 0.5000 0.2746 0.2240 ( 2082 PWs) bands (ev): -69.1185 -69.1185 -36.0601 -36.0601 -35.7729 -35.7729 -35.7707 -35.7707 -5.5921 -5.5921 1.2703 1.2703 5.4883 5.4883 5.7457 5.7457 10.0738 10.0738 12.2864 12.2864 12.3392 12.3392 14.9741 14.9741 k = 0.5000 0.2816 0.2141 ( 2074 PWs) bands (ev): -69.1185 -69.1185 -36.0601 -36.0601 -35.7728 -35.7728 -35.7707 -35.7707 -5.5935 -5.5935 1.2665 1.2665 5.5006 5.5006 5.7582 5.7582 10.0511 10.0511 12.3121 12.3121 12.3301 12.3301 14.9364 14.9364 k = 0.5000 0.2887 0.2041 ( 2060 PWs) bands (ev): -69.1185 -69.1185 -36.0600 -36.0600 -35.7728 -35.7728 -35.7706 -35.7706 -5.5940 -5.5940 1.2653 1.2653 5.5047 5.5047 5.7625 5.7625 10.0435 10.0435 12.3178 12.3178 12.3303 12.3303 14.9236 14.9236 k = 0.5000 0.2887 0.2041 ( 2060 PWs) bands (ev): -69.1185 -69.1185 -36.0600 -36.0600 -35.7728 -35.7728 -35.7706 -35.7706 -5.5940 -5.5940 1.2653 1.2653 5.5047 5.5047 5.7625 5.7625 10.0435 10.0435 12.3178 12.3178 12.3303 12.3303 14.9236 14.9236 k = 0.4965 0.2867 0.2155 ( 2072 PWs) bands (ev): -69.1185 -69.1185 -36.0600 -36.0600 -35.7728 -35.7728 -35.7707 -35.7707 -5.5935 -5.5935 1.2665 1.2665 5.5008 5.5008 5.7583 5.7583 10.0509 10.0509 12.3123 12.3123 12.3300 12.3300 14.9360 14.9360 k = 0.4931 0.2847 0.2268 ( 2086 PWs) bands (ev): -69.1185 -69.1185 -36.0601 -36.0601 -35.7729 -35.7729 -35.7707 -35.7707 -5.5922 -5.5922 1.2702 1.2702 5.4887 5.4887 5.7462 5.7462 10.0730 10.0730 12.2874 12.2874 12.3387 12.3387 14.9727 14.9727 k = 0.4896 0.2827 0.2381 ( 2086 PWs) bands (ev): -69.1185 -69.1185 -36.0601 -36.0601 -35.7729 -35.7729 -35.7707 -35.7707 -5.5899 -5.5899 1.2763 1.2763 5.4679 5.4679 5.7273 5.7273 10.1092 10.1092 12.2454 12.2454 12.3558 12.3558 15.0319 15.0319 k = 0.4861 0.2807 0.2495 ( 2086 PWs) bands (ev): -69.1185 -69.1185 -36.0601 -36.0601 -35.7729 -35.7729 -35.7707 -35.7707 -5.5867 -5.5867 1.2849 1.2849 5.4372 5.4372 5.7035 5.7035 10.1583 10.1583 12.1902 12.1902 12.3802 12.3802 15.1106 15.1106 k = 0.4826 0.2787 0.2608 ( 2086 PWs) bands (ev): -69.1185 -69.1185 -36.0601 -36.0601 -35.7729 -35.7729 -35.7707 -35.7707 -5.5826 -5.5826 1.2959 1.2959 5.3956 5.3956 5.6768 5.6768 10.2189 10.2189 12.1250 12.1250 12.4115 12.4115 15.2058 15.2058 k = 0.4792 0.2766 0.2722 ( 2085 PWs) bands (ev): -69.1185 -69.1185 -36.0601 -36.0601 -35.7729 -35.7729 -35.7707 -35.7707 -5.5777 -5.5777 1.3094 1.3094 5.3428 5.3428 5.6488 5.6488 10.2891 10.2891 12.0534 12.0534 12.4494 12.4494 15.3138 15.3138 k = 0.4757 0.2746 0.2835 ( 2089 PWs) bands (ev): -69.1185 -69.1185 -36.0601 -36.0601 -35.7729 -35.7729 -35.7708 -35.7708 -5.5719 -5.5719 1.3253 1.3253 5.2790 5.2790 5.6205 5.6205 10.3662 10.3662 11.9789 11.9789 12.4939 12.4939 15.4307 15.4307 k = 0.4722 0.2726 0.2948 ( 2091 PWs) bands (ev): -69.1185 -69.1185 -36.0601 -36.0601 -35.7729 -35.7729 -35.7708 -35.7708 -5.5654 -5.5654 1.3436 1.3436 5.2052 5.2052 5.5923 5.5923 10.4473 10.4473 11.9057 11.9057 12.5448 12.5448 15.5523 15.5523 k = 0.4688 0.2706 0.3062 ( 2090 PWs) bands (ev): -69.1185 -69.1185 -36.0601 -36.0601 -35.7729 -35.7729 -35.7708 -35.7708 -5.5580 -5.5580 1.3644 1.3644 5.1227 5.1227 5.5640 5.5640 10.5282 10.5282 11.8385 11.8385 12.6017 12.6017 15.6734 15.6734 k = 0.4653 0.2686 0.3175 ( 2089 PWs) bands (ev): -69.1185 -69.1185 -36.0602 -36.0602 -35.7729 -35.7729 -35.7709 -35.7709 -5.5498 -5.5498 1.3875 1.3875 5.0330 5.0330 5.5355 5.5355 10.6032 10.6032 11.7830 11.7830 12.6646 12.6646 15.7871 15.7871 k = 0.4618 0.2666 0.3289 ( 2087 PWs) bands (ev): -69.1185 -69.1185 -36.0602 -36.0602 -35.7729 -35.7729 -35.7709 -35.7709 -5.5410 -5.5410 1.4130 1.4130 4.9374 4.9374 5.5066 5.5066 10.6651 10.6651 11.7466 11.7466 12.7331 12.7331 15.8838 15.8838 k = 0.4583 0.2646 0.3402 ( 2091 PWs) bands (ev): -69.1185 -69.1185 -36.0602 -36.0602 -35.7729 -35.7729 -35.7709 -35.7709 -5.5314 -5.5314 1.4408 1.4408 4.8371 4.8371 5.4771 5.4771 10.7059 10.7059 11.7372 11.7372 12.8069 12.8069 15.9510 15.9510 k = 0.4549 0.2626 0.3515 ( 2089 PWs) bands (ev): -69.1185 -69.1185 -36.0602 -36.0602 -35.7728 -35.7728 -35.7710 -35.7710 -5.5213 -5.5213 1.4710 1.4710 4.7332 4.7332 5.4469 5.4469 10.7197 10.7197 11.7605 11.7605 12.8859 12.8859 15.9769 15.9769 k = 0.4514 0.2606 0.3629 ( 2085 PWs) bands (ev): -69.1185 -69.1185 -36.0602 -36.0602 -35.7728 -35.7728 -35.7710 -35.7710 -5.5105 -5.5105 1.5035 1.5035 4.6265 4.6265 5.4162 5.4162 10.7053 10.7053 11.8172 11.8172 12.9696 12.9696 15.9575 15.9575 k = 0.4479 0.2586 0.3742 ( 2083 PWs) bands (ev): -69.1185 -69.1185 -36.0602 -36.0602 -35.7728 -35.7728 -35.7710 -35.7710 -5.4992 -5.4992 1.5382 1.5382 4.5180 4.5180 5.3849 5.3849 10.6671 10.6671 11.9025 11.9025 13.0578 13.0578 15.8995 15.8995 k = 0.4444 0.2566 0.3856 ( 2083 PWs) bands (ev): -69.1185 -69.1185 -36.0602 -36.0602 -35.7728 -35.7728 -35.7711 -35.7711 -5.4875 -5.4875 1.5752 1.5752 4.4083 4.4083 5.3531 5.3531 10.6115 10.6115 12.0093 12.0093 13.1501 13.1501 15.8147 15.8147 k = 0.4410 0.2546 0.3969 ( 2083 PWs) bands (ev): -69.1185 -69.1185 -36.0602 -36.0602 -35.7728 -35.7728 -35.7711 -35.7711 -5.4753 -5.4753 1.6145 1.6145 4.2979 4.2979 5.3210 5.3210 10.5443 10.5443 12.1309 12.1309 13.2462 13.2462 15.7137 15.7137 k = 0.4375 0.2526 0.4082 ( 2089 PWs) bands (ev): -69.1185 -69.1185 -36.0603 -36.0603 -35.7728 -35.7728 -35.7712 -35.7712 -5.4628 -5.4628 1.6559 1.6559 4.1875 4.1875 5.2885 5.2885 10.4700 10.4700 12.2620 12.2620 13.3456 13.3456 15.6042 15.6042 k = 0.4340 0.2506 0.4196 ( 2095 PWs) bands (ev): -69.1185 -69.1185 -36.0603 -36.0603 -35.7728 -35.7728 -35.7712 -35.7712 -5.4501 -5.4501 1.6994 1.6994 4.0776 4.0776 5.2560 5.2560 10.3916 10.3916 12.3982 12.3982 13.4481 13.4481 15.4917 15.4917 k = 0.4306 0.2486 0.4309 ( 2093 PWs) bands (ev): -69.1185 -69.1185 -36.0603 -36.0603 -35.7728 -35.7728 -35.7713 -35.7713 -5.4371 -5.4371 1.7449 1.7449 3.9686 3.9686 5.2234 5.2234 10.3113 10.3113 12.5358 12.5358 13.5533 13.5533 15.3807 15.3807 k = 0.4271 0.2466 0.4423 ( 2091 PWs) bands (ev): -69.1185 -69.1185 -36.0603 -36.0603 -35.7728 -35.7728 -35.7713 -35.7713 -5.4240 -5.4240 1.7925 1.7925 3.8610 3.8610 5.1909 5.1909 10.2304 10.2304 12.6709 12.6709 13.6606 13.6606 15.2751 15.2751 k = 0.4236 0.2446 0.4536 ( 2093 PWs) bands (ev): -69.1185 -69.1185 -36.0604 -36.0604 -35.7728 -35.7728 -35.7714 -35.7714 -5.4109 -5.4109 1.8420 1.8420 3.7551 3.7551 5.1586 5.1586 10.1499 10.1499 12.7997 12.7997 13.7696 13.7696 15.1793 15.1793 k = 0.4201 0.2426 0.4649 ( 2091 PWs) bands (ev): -69.1185 -69.1185 -36.0604 -36.0604 -35.7728 -35.7728 -35.7714 -35.7714 -5.3979 -5.3979 1.8933 1.8933 3.6514 3.6514 5.1267 5.1267 10.0704 10.0704 12.9174 12.9174 13.8798 13.8798 15.0980 15.0980 k = 0.4167 0.2406 0.4763 ( 2095 PWs) bands (ev): -69.1185 -69.1185 -36.0604 -36.0604 -35.7728 -35.7728 -35.7715 -35.7715 -5.3850 -5.3850 1.9464 1.9464 3.5501 3.5501 5.0952 5.0952 9.9926 9.9926 13.0186 13.0186 13.9907 13.9907 15.0366 15.0366 k = 0.4132 0.2386 0.4876 ( 2097 PWs) bands (ev): -69.1185 -69.1185 -36.0604 -36.0604 -35.7728 -35.7728 -35.7715 -35.7715 -5.3724 -5.3724 2.0010 2.0010 3.4518 3.4518 5.0643 5.0643 9.9167 9.9167 13.0973 13.0973 14.1018 14.1018 15.0011 15.0011 k = 0.4097 0.2366 0.4990 ( 2097 PWs) bands (ev): -69.1185 -69.1185 -36.0604 -36.0604 -35.7728 -35.7728 -35.7715 -35.7715 -5.3601 -5.3601 2.0569 2.0569 3.3568 3.3568 5.0341 5.0341 9.8432 9.8432 13.1483 13.1483 14.2124 14.2124 14.9966 14.9966 k = 0.4062 0.2345 0.5103 ( 2099 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7728 -35.7728 -35.7716 -35.7716 -5.3482 -5.3482 2.1139 2.1139 3.2656 3.2656 5.0047 5.0047 9.7721 9.7721 13.1685 13.1685 14.3221 14.3221 15.0261 15.0261 k = 0.4028 0.2325 0.5217 ( 2098 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7728 -35.7728 -35.7716 -35.7716 -5.3369 -5.3369 2.1716 2.1716 3.1789 3.1789 4.9761 4.9761 9.7037 9.7037 13.1582 13.1582 14.4302 14.4302 15.0889 15.0889 k = 0.3993 0.2305 0.5330 ( 2095 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7728 -35.7728 -35.7716 -35.7716 -5.3263 -5.3263 2.2293 2.2293 3.0973 3.0973 4.9484 4.9484 9.6381 9.6381 13.1209 13.1209 14.5364 14.5364 15.1810 15.1810 k = 0.3958 0.2285 0.5443 ( 2099 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7728 -35.7728 -35.7717 -35.7717 -5.3164 -5.3164 2.2860 2.2860 3.0221 3.0221 4.9218 4.9218 9.5754 9.5754 13.0619 13.0619 14.6400 14.6400 15.2964 15.2964 k = 0.3924 0.2265 0.5557 ( 2099 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7728 -35.7728 -35.7717 -35.7717 -5.3074 -5.3074 2.3401 2.3401 2.9551 2.9551 4.8964 4.8964 9.5157 9.5157 12.9867 12.9867 14.7406 14.7406 15.4285 15.4285 k = 0.3889 0.2245 0.5670 ( 2103 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7728 -35.7728 -35.7717 -35.7717 -5.2993 -5.2993 2.3885 2.3885 2.8994 2.8994 4.8721 4.8721 9.4591 9.4591 12.8998 12.8998 14.8376 14.8376 15.5711 15.5711 k = 0.3854 0.2225 0.5784 ( 2104 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7728 -35.7728 -35.7717 -35.7717 -5.2923 -5.2923 2.4262 2.4262 2.8601 2.8601 4.8490 4.8490 9.4057 9.4057 12.8051 12.8051 14.9308 14.9308 15.7173 15.7173 k = 0.3819 0.2205 0.5897 ( 2102 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7728 -35.7728 -35.7717 -35.7717 -5.2865 -5.2865 2.4469 2.4469 2.8437 2.8437 4.8273 4.8273 9.3554 9.3554 12.7053 12.7053 15.0196 15.0196 15.8591 15.8591 k = 0.3785 0.2185 0.6010 ( 2097 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7728 -35.7728 -35.7717 -35.7717 -5.2819 -5.2819 2.4466 2.4466 2.8541 2.8541 4.8070 4.8070 9.3084 9.3084 12.6024 12.6024 15.1038 15.1038 15.9848 15.9848 k = 0.3750 0.2165 0.6124 ( 2097 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7728 -35.7728 -35.7717 -35.7717 -5.2787 -5.2787 2.4284 2.4284 2.8884 2.8884 4.7881 4.7881 9.2647 9.2647 12.4982 12.4982 15.1831 15.1831 16.0787 16.0787 k = 0.6250-0.0722 0.4082 ( 2097 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7728 -35.7728 -35.7717 -35.7717 -5.2787 -5.2787 2.4284 2.4284 2.8884 2.8884 4.7881 4.7881 9.2647 9.2647 12.4982 12.4982 15.1831 15.1831 16.0787 16.0787 k = 0.6190-0.0825 0.4082 ( 2097 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7728 -35.7728 -35.7717 -35.7717 -5.2748 -5.2748 2.3864 2.3864 2.9659 2.9659 4.7576 4.7576 9.1930 9.1930 12.3181 12.3181 15.3167 15.3167 16.2038 16.2038 k = 0.6131-0.0928 0.4082 ( 2099 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7728 -35.7728 -35.7718 -35.7718 -5.2718 -5.2718 2.3456 2.3456 3.0476 3.0476 4.7283 4.7283 9.1219 9.1219 12.1377 12.1377 15.4537 15.4537 16.3289 16.3289 k = 0.6071-0.1031 0.4082 ( 2099 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7728 -35.7728 -35.7718 -35.7718 -5.2696 -5.2696 2.3063 2.3063 3.1329 3.1329 4.7003 4.7003 9.0511 9.0511 11.9589 11.9589 15.5942 15.5942 16.4537 16.4537 k = 0.6012-0.1134 0.4082 ( 2097 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7728 -35.7728 -35.7717 -35.7717 -5.2680 -5.2680 2.2688 2.2688 3.2211 3.2211 4.6737 4.6737 8.9806 8.9806 11.7832 11.7832 15.7380 15.7380 16.5778 16.5778 k = 0.5952-0.1237 0.4082 ( 2097 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7728 -35.7728 -35.7717 -35.7717 -5.2670 -5.2670 2.2331 2.2331 3.3117 3.3117 4.6486 4.6486 8.9102 8.9102 11.6120 11.6120 15.8852 15.8852 16.7008 16.7008 k = 0.5893-0.1340 0.4082 ( 2097 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7728 -35.7728 -35.7717 -35.7717 -5.2666 -5.2666 2.1994 2.1994 3.4040 3.4040 4.6249 4.6249 8.8396 8.8396 11.4467 11.4467 16.0354 16.0354 16.8224 16.8224 k = 0.5833-0.1443 0.4082 ( 2099 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7729 -35.7729 -35.7717 -35.7717 -5.2666 -5.2666 2.1678 2.1678 3.4974 3.4974 4.6028 4.6028 8.7688 8.7688 11.2882 11.2882 16.1888 16.1888 16.9419 16.9419 k = 0.5774-0.1546 0.4082 ( 2099 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7729 -35.7729 -35.7717 -35.7717 -5.2669 -5.2669 2.1382 2.1382 3.5913 3.5913 4.5824 4.5824 8.6977 8.6977 11.1378 11.1378 16.3451 16.3451 17.0589 17.0589 k = 0.5714-0.1650 0.4082 ( 2091 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7729 -35.7729 -35.7717 -35.7717 -5.2675 -5.2675 2.1107 2.1107 3.6848 3.6848 4.5637 4.5637 8.6265 8.6265 10.9963 10.9963 16.5044 16.5044 17.1729 17.1729 k = 0.5655-0.1753 0.4082 ( 2091 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7729 -35.7729 -35.7717 -35.7717 -5.2683 -5.2683 2.0854 2.0854 3.7770 3.7770 4.5469 4.5469 8.5554 8.5554 10.8646 10.8646 16.6663 16.6663 17.2831 17.2831 k = 0.5595-0.1856 0.4082 ( 2093 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7729 -35.7729 -35.7717 -35.7717 -5.2693 -5.2693 2.0622 2.0622 3.8668 3.8668 4.5322 4.5322 8.4846 8.4846 10.7434 10.7434 16.8305 16.8305 17.3889 17.3889 k = 0.5536-0.1959 0.4082 ( 2089 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7729 -35.7729 -35.7716 -35.7716 -5.2704 -5.2704 2.0411 2.0411 3.9531 3.9531 4.5197 4.5197 8.4148 8.4148 10.6332 10.6332 16.9969 16.9969 17.4899 17.4899 k = 0.5476-0.2062 0.4082 ( 2084 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7729 -35.7729 -35.7716 -35.7716 -5.2715 -5.2715 2.0223 2.0223 4.0344 4.0344 4.5098 4.5098 8.3469 8.3469 10.5345 10.5345 17.1646 17.1646 17.5856 17.5856 k = 0.5417-0.2165 0.4082 ( 2084 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7729 -35.7729 -35.7716 -35.7716 -5.2726 -5.2726 2.0056 2.0056 4.1089 4.1089 4.5031 4.5031 8.2819 8.2819 10.4474 10.4474 17.3323 17.3323 17.6760 17.6760 k = 0.5357-0.2268 0.4082 ( 2080 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7729 -35.7729 -35.7716 -35.7716 -5.2737 -5.2737 1.9912 1.9912 4.1748 4.1748 4.5001 4.5001 8.2211 8.2211 10.3723 10.3723 17.4969 17.4969 17.7633 17.7633 k = 0.5298-0.2371 0.4082 ( 2084 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7729 -35.7729 -35.7716 -35.7716 -5.2746 -5.2746 1.9789 1.9789 4.2300 4.2300 4.5015 4.5015 8.1659 8.1659 10.3089 10.3089 17.6495 17.6495 17.8544 17.8544 k = 0.5238-0.2474 0.4082 ( 2088 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7729 -35.7729 -35.7716 -35.7716 -5.2754 -5.2754 1.9688 1.9688 4.2726 4.2726 4.5076 4.5076 8.1179 8.1179 10.2574 10.2574 17.7705 17.7705 17.9672 17.9672 k = 0.5179-0.2577 0.4082 ( 2088 PWs) bands (ev): -69.1185 -69.1185 -36.0605 -36.0605 -35.7729 -35.7729 -35.7716 -35.7716 -5.2761 -5.2761 1.9610 1.9610 4.3024 4.3024 4.5174 4.5174 8.0785 8.0785 10.2174 10.2174 17.8479 17.8479 18.1104 18.1104 k = 0.5119-0.2681 0.4082 ( 2100 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7730 -35.7730 -35.7716 -35.7716 -5.2766 -5.2766 1.9554 1.9554 4.3209 4.3209 4.5282 4.5282 8.0493 8.0493 10.1891 10.1891 17.8942 17.8942 18.2638 18.2638 k = 0.5060-0.2784 0.4082 ( 2100 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7730 -35.7730 -35.7716 -35.7716 -5.2769 -5.2769 1.9521 1.9521 4.3307 4.3307 4.5365 4.5365 8.0313 8.0313 10.1721 10.1721 17.9197 17.9197 18.3915 18.3915 k = 0.5000-0.2887 0.4082 ( 2100 PWs) bands (ev): -69.1185 -69.1185 -36.0606 -36.0606 -35.7730 -35.7730 -35.7716 -35.7716 -5.2770 -5.2770 1.9510 1.9510 4.3337 4.3337 4.5396 4.5396 8.0252 8.0252 10.1664 10.1664 17.9280 17.9280 18.4364 18.4364 Writing output data file MgSe.save init_run : 0.06s CPU 0.17s WALL ( 1 calls) electrons : 31.30s CPU 32.29s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 31.30s CPU 32.28s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.00s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.01s WALL ( 385 calls) cegterg : 28.77s CPU 29.45s WALL ( 409 calls) Called by sum_band: Called by *egterg: h_psi : 14.51s CPU 15.05s WALL ( 5868 calls) s_psi : 0.19s CPU 0.19s WALL ( 5868 calls) g_psi : 0.06s CPU 0.05s WALL ( 5074 calls) cdiaghg : 13.42s CPU 13.70s WALL ( 5459 calls) cegterg:over : 0.97s CPU 0.96s WALL ( 5074 calls) cegterg:upda : 0.71s CPU 0.74s WALL ( 5074 calls) cegterg:last : 0.41s CPU 0.44s WALL ( 1157 calls) cdiaghg:chol : 0.66s CPU 0.71s WALL ( 5459 calls) cdiaghg:inve : 0.26s CPU 0.24s WALL ( 5459 calls) cdiaghg:para : 0.92s CPU 0.90s WALL ( 10918 calls) Called by h_psi: h_psi:vloc : 13.84s CPU 14.41s WALL ( 5868 calls) h_psi:vnl : 0.63s CPU 0.62s WALL ( 5868 calls) add_vuspsi : 0.26s CPU 0.23s WALL ( 5868 calls) General routines calbec : 0.36s CPU 0.38s WALL ( 5868 calls) fft : 0.01s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 12.90s CPU 13.39s WALL ( 310904 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.07s CPU 0.13s WALL ( 770 calls) Parallel routines fft_scatter : 6.36s CPU 6.63s WALL ( 310927 calls) PWSCF : 38.10s CPU 49.74s WALL This run was terminated on: 20:37:41 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=