Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:22:31 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: ./ScAs.save/ file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 41 20 6 1039 371 61 Max 42 21 7 1043 386 63 Sum 1483 745 223 37461 13539 2229 bravais-lattice index = 14 lattice parameter (alat) = 7.3012 a.u. unit-cell volume = 275.2128 (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 = 51.0000 Ry charge density cutoff = 402.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.301205 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Sc 11.00 44.95590 Sc( 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= 384 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 2) = ( 0.0086207 -0.0049772 0.0070388), wk = 0.0026042 k( 3) = ( 0.0172414 -0.0099543 0.0140775), wk = 0.0026042 k( 4) = ( 0.0258621 -0.0149315 0.0211163), wk = 0.0026042 k( 5) = ( 0.0344828 -0.0199086 0.0281551), wk = 0.0026042 k( 6) = ( 0.0431035 -0.0248858 0.0351938), wk = 0.0026042 k( 7) = ( 0.0517241 -0.0298629 0.0422326), wk = 0.0026042 k( 8) = ( 0.0603448 -0.0348401 0.0492713), wk = 0.0026042 k( 9) = ( 0.0689655 -0.0398173 0.0563101), wk = 0.0026042 k( 10) = ( 0.0775862 -0.0447944 0.0633489), wk = 0.0026042 k( 11) = ( 0.0862069 -0.0497716 0.0703876), wk = 0.0026042 k( 12) = ( 0.0948276 -0.0547487 0.0774264), wk = 0.0026042 k( 13) = ( 0.1034483 -0.0597259 0.0844652), wk = 0.0026042 k( 14) = ( 0.1120690 -0.0647030 0.0915039), wk = 0.0026042 k( 15) = ( 0.1206897 -0.0696802 0.0985427), wk = 0.0026042 k( 16) = ( 0.1293103 -0.0746574 0.1055815), wk = 0.0026042 k( 17) = ( 0.1379310 -0.0796345 0.1126202), wk = 0.0026042 k( 18) = ( 0.1465517 -0.0846117 0.1196590), wk = 0.0026042 k( 19) = ( 0.1551724 -0.0895888 0.1266977), wk = 0.0026042 k( 20) = ( 0.1637931 -0.0945660 0.1337365), wk = 0.0026042 k( 21) = ( 0.1724138 -0.0995431 0.1407753), wk = 0.0026042 k( 22) = ( 0.1810345 -0.1045203 0.1478140), wk = 0.0026042 k( 23) = ( 0.1896552 -0.1094975 0.1548528), wk = 0.0026042 k( 24) = ( 0.1982759 -0.1144746 0.1618916), wk = 0.0026042 k( 25) = ( 0.2068966 -0.1194518 0.1689303), wk = 0.0026042 k( 26) = ( 0.2155172 -0.1244289 0.1759691), wk = 0.0026042 k( 27) = ( 0.2241379 -0.1294061 0.1830079), wk = 0.0026042 k( 28) = ( 0.2327586 -0.1343833 0.1900466), wk = 0.0026042 k( 29) = ( 0.2413793 -0.1393604 0.1970854), wk = 0.0026042 k( 30) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0026042 k( 31) = ( 0.2586207 -0.1493147 0.2111629), wk = 0.0026042 k( 32) = ( 0.2672414 -0.1542919 0.2182017), wk = 0.0026042 k( 33) = ( 0.2758621 -0.1592690 0.2252404), wk = 0.0026042 k( 34) = ( 0.2844828 -0.1642462 0.2322792), wk = 0.0026042 k( 35) = ( 0.2931034 -0.1692234 0.2393180), wk = 0.0026042 k( 36) = ( 0.3017241 -0.1742005 0.2463567), wk = 0.0026042 k( 37) = ( 0.3103448 -0.1791777 0.2533955), wk = 0.0026042 k( 38) = ( 0.3189655 -0.1841548 0.2604343), wk = 0.0026042 k( 39) = ( 0.3275862 -0.1891320 0.2674730), wk = 0.0026042 k( 40) = ( 0.3362069 -0.1941091 0.2745118), wk = 0.0026042 k( 41) = ( 0.3448276 -0.1990863 0.2815505), wk = 0.0026042 k( 42) = ( 0.3534483 -0.2040635 0.2885893), wk = 0.0026042 k( 43) = ( 0.3620690 -0.2090406 0.2956281), wk = 0.0026042 k( 44) = ( 0.3706897 -0.2140178 0.3026668), wk = 0.0026042 k( 45) = ( 0.3793103 -0.2189949 0.3097056), wk = 0.0026042 k( 46) = ( 0.3879310 -0.2239721 0.3167444), wk = 0.0026042 k( 47) = ( 0.3965517 -0.2289492 0.3237831), wk = 0.0026042 k( 48) = ( 0.4051724 -0.2339264 0.3308219), wk = 0.0026042 k( 49) = ( 0.4137931 -0.2389036 0.3378607), wk = 0.0026042 k( 50) = ( 0.4224138 -0.2438807 0.3448994), wk = 0.0026042 k( 51) = ( 0.4310345 -0.2488579 0.3519382), wk = 0.0026042 k( 52) = ( 0.4396552 -0.2538350 0.3589769), wk = 0.0026042 k( 53) = ( 0.4482759 -0.2588122 0.3660157), wk = 0.0026042 k( 54) = ( 0.4568966 -0.2637893 0.3730545), wk = 0.0026042 k( 55) = ( 0.4655172 -0.2687665 0.3800932), wk = 0.0026042 k( 56) = ( 0.4741379 -0.2737437 0.3871320), wk = 0.0026042 k( 57) = ( 0.4827586 -0.2787208 0.3941708), wk = 0.0026042 k( 58) = ( 0.4913793 -0.2836980 0.4012095), wk = 0.0026042 k( 59) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0026042 k( 60) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0026042 k( 61) = ( 0.5000000 -0.2787208 0.4152871), wk = 0.0026042 k( 62) = ( 0.5000000 -0.2687665 0.4223258), wk = 0.0026042 k( 63) = ( 0.5000000 -0.2588122 0.4293646), wk = 0.0026042 k( 64) = ( 0.5000000 -0.2488579 0.4364033), wk = 0.0026042 k( 65) = ( 0.5000000 -0.2389036 0.4434421), wk = 0.0026042 k( 66) = ( 0.5000000 -0.2289492 0.4504809), wk = 0.0026042 k( 67) = ( 0.5000000 -0.2189949 0.4575196), wk = 0.0026042 k( 68) = ( 0.5000000 -0.2090406 0.4645584), wk = 0.0026042 k( 69) = ( 0.5000000 -0.1990863 0.4715972), wk = 0.0026042 k( 70) = ( 0.5000000 -0.1891320 0.4786359), wk = 0.0026042 k( 71) = ( 0.5000000 -0.1791777 0.4856747), wk = 0.0026042 k( 72) = ( 0.5000000 -0.1692233 0.4927135), wk = 0.0026042 k( 73) = ( 0.5000000 -0.1592690 0.4997522), wk = 0.0026042 k( 74) = ( 0.5000000 -0.1493147 0.5067910), wk = 0.0026042 k( 75) = ( 0.5000000 -0.1393604 0.5138297), wk = 0.0026042 k( 76) = ( 0.5000000 -0.1294061 0.5208685), wk = 0.0026042 k( 77) = ( 0.5000000 -0.1194518 0.5279073), wk = 0.0026042 k( 78) = ( 0.5000000 -0.1094975 0.5349460), wk = 0.0026042 k( 79) = ( 0.5000000 -0.0995432 0.5419848), wk = 0.0026042 k( 80) = ( 0.5000000 -0.0895888 0.5490236), wk = 0.0026042 k( 81) = ( 0.5000000 -0.0796345 0.5560623), wk = 0.0026042 k( 82) = ( 0.5000000 -0.0696802 0.5631011), wk = 0.0026042 k( 83) = ( 0.5000000 -0.0597259 0.5701399), wk = 0.0026042 k( 84) = ( 0.5000000 -0.0497716 0.5771786), wk = 0.0026042 k( 85) = ( 0.5000000 -0.0398173 0.5842174), wk = 0.0026042 k( 86) = ( 0.5000000 -0.0298629 0.5912561), wk = 0.0026042 k( 87) = ( 0.5000000 -0.0199086 0.5982949), wk = 0.0026042 k( 88) = ( 0.5000000 -0.0099543 0.6053337), wk = 0.0026042 k( 89) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0026042 k( 90) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0026042 k( 91) = ( 0.4940476 0.0103098 0.6123724), wk = 0.0026042 k( 92) = ( 0.4880952 0.0206196 0.6123724), wk = 0.0026042 k( 93) = ( 0.4821429 0.0309295 0.6123724), wk = 0.0026042 k( 94) = ( 0.4761905 0.0412393 0.6123724), wk = 0.0026042 k( 95) = ( 0.4702381 0.0515491 0.6123724), wk = 0.0026042 k( 96) = ( 0.4642857 0.0618590 0.6123724), wk = 0.0026042 k( 97) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0026042 k( 98) = ( 0.4523810 0.0824786 0.6123724), wk = 0.0026042 k( 99) = ( 0.4464286 0.0927884 0.6123724), wk = 0.0026042 k( 100) = ( 0.4404762 0.1030983 0.6123724), wk = 0.0026042 k( 101) = ( 0.4345238 0.1134081 0.6123724), wk = 0.0026042 k( 102) = ( 0.4285714 0.1237179 0.6123724), wk = 0.0026042 k( 103) = ( 0.4226190 0.1340277 0.6123724), wk = 0.0026042 k( 104) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0026042 k( 105) = ( 0.4107143 0.1546474 0.6123724), wk = 0.0026042 k( 106) = ( 0.4047619 0.1649572 0.6123724), wk = 0.0026042 k( 107) = ( 0.3988095 0.1752671 0.6123724), wk = 0.0026042 k( 108) = ( 0.3928571 0.1855769 0.6123724), wk = 0.0026042 k( 109) = ( 0.3869048 0.1958867 0.6123724), wk = 0.0026042 k( 110) = ( 0.3809524 0.2061965 0.6123724), wk = 0.0026042 k( 111) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0026042 k( 112) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0026042 k( 113) = ( 0.3688525 0.2129571 0.6023335), wk = 0.0026042 k( 114) = ( 0.3627049 0.2094078 0.5922947), wk = 0.0026042 k( 115) = ( 0.3565574 0.2058585 0.5822558), wk = 0.0026042 k( 116) = ( 0.3504098 0.2023092 0.5722169), wk = 0.0026042 k( 117) = ( 0.3442623 0.1987599 0.5621780), wk = 0.0026042 k( 118) = ( 0.3381148 0.1952106 0.5521391), wk = 0.0026042 k( 119) = ( 0.3319672 0.1916614 0.5421002), wk = 0.0026042 k( 120) = ( 0.3258197 0.1881121 0.5320613), wk = 0.0026042 k( 121) = ( 0.3196721 0.1845628 0.5220224), wk = 0.0026042 k( 122) = ( 0.3135246 0.1810135 0.5119835), wk = 0.0026042 k( 123) = ( 0.3073770 0.1774642 0.5019446), wk = 0.0026042 k( 124) = ( 0.3012295 0.1739149 0.4919057), wk = 0.0026042 k( 125) = ( 0.2950820 0.1703657 0.4818668), wk = 0.0026042 k( 126) = ( 0.2889344 0.1668164 0.4718279), wk = 0.0026042 k( 127) = ( 0.2827869 0.1632671 0.4617890), wk = 0.0026042 k( 128) = ( 0.2766393 0.1597178 0.4517502), wk = 0.0026042 k( 129) = ( 0.2704918 0.1561685 0.4417113), wk = 0.0026042 k( 130) = ( 0.2643443 0.1526192 0.4316724), wk = 0.0026042 k( 131) = ( 0.2581967 0.1490699 0.4216335), wk = 0.0026042 k( 132) = ( 0.2520492 0.1455207 0.4115946), wk = 0.0026042 k( 133) = ( 0.2459016 0.1419714 0.4015557), wk = 0.0026042 k( 134) = ( 0.2397541 0.1384221 0.3915168), wk = 0.0026042 k( 135) = ( 0.2336066 0.1348728 0.3814779), wk = 0.0026042 k( 136) = ( 0.2274590 0.1313235 0.3714390), wk = 0.0026042 k( 137) = ( 0.2213115 0.1277742 0.3614001), wk = 0.0026042 k( 138) = ( 0.2151639 0.1242250 0.3513612), wk = 0.0026042 k( 139) = ( 0.2090164 0.1206757 0.3413223), wk = 0.0026042 k( 140) = ( 0.2028688 0.1171264 0.3312834), wk = 0.0026042 k( 141) = ( 0.1967213 0.1135771 0.3212446), wk = 0.0026042 k( 142) = ( 0.1905738 0.1100278 0.3112057), wk = 0.0026042 k( 143) = ( 0.1844262 0.1064785 0.3011668), wk = 0.0026042 k( 144) = ( 0.1782787 0.1029292 0.2911279), wk = 0.0026042 k( 145) = ( 0.1721312 0.0993800 0.2810890), wk = 0.0026042 k( 146) = ( 0.1659836 0.0958307 0.2710501), wk = 0.0026042 k( 147) = ( 0.1598361 0.0922814 0.2610112), wk = 0.0026042 k( 148) = ( 0.1536885 0.0887321 0.2509723), wk = 0.0026042 k( 149) = ( 0.1475410 0.0851828 0.2409334), wk = 0.0026042 k( 150) = ( 0.1413934 0.0816335 0.2308945), wk = 0.0026042 k( 151) = ( 0.1352459 0.0780843 0.2208556), wk = 0.0026042 k( 152) = ( 0.1290984 0.0745350 0.2108167), wk = 0.0026042 k( 153) = ( 0.1229508 0.0709857 0.2007778), wk = 0.0026042 k( 154) = ( 0.1168033 0.0674364 0.1907390), wk = 0.0026042 k( 155) = ( 0.1106557 0.0638871 0.1807001), wk = 0.0026042 k( 156) = ( 0.1045082 0.0603378 0.1706612), wk = 0.0026042 k( 157) = ( 0.0983607 0.0567886 0.1606223), wk = 0.0026042 k( 158) = ( 0.0922131 0.0532393 0.1505834), wk = 0.0026042 k( 159) = ( 0.0860656 0.0496900 0.1405445), wk = 0.0026042 k( 160) = ( 0.0799180 0.0461407 0.1305056), wk = 0.0026042 k( 161) = ( 0.0737705 0.0425914 0.1204667), wk = 0.0026042 k( 162) = ( 0.0676230 0.0390421 0.1104278), wk = 0.0026042 k( 163) = ( 0.0614754 0.0354928 0.1003889), wk = 0.0026042 k( 164) = ( 0.0553279 0.0319436 0.0903500), wk = 0.0026042 k( 165) = ( 0.0491803 0.0283943 0.0803111), wk = 0.0026042 k( 166) = ( 0.0430328 0.0248450 0.0702722), wk = 0.0026042 k( 167) = ( 0.0368853 0.0212957 0.0602333), wk = 0.0026042 k( 168) = ( 0.0307377 0.0177464 0.0501945), wk = 0.0026042 k( 169) = ( 0.0245902 0.0141971 0.0401556), wk = 0.0026042 k( 170) = ( 0.0184426 0.0106479 0.0301167), wk = 0.0026042 k( 171) = ( 0.0122951 0.0070986 0.0200778), wk = 0.0026042 k( 172) = ( 0.0061475 0.0035493 0.0100389), wk = 0.0026042 k( 173) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 174) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 175) = ( 0.0100000 0.0057735 0.0040825), wk = 0.0026042 k( 176) = ( 0.0200000 0.0115470 0.0081650), wk = 0.0026042 k( 177) = ( 0.0300000 0.0173205 0.0122474), wk = 0.0026042 k( 178) = ( 0.0400000 0.0230940 0.0163299), wk = 0.0026042 k( 179) = ( 0.0500000 0.0288675 0.0204124), wk = 0.0026042 k( 180) = ( 0.0600000 0.0346410 0.0244949), wk = 0.0026042 k( 181) = ( 0.0700000 0.0404145 0.0285774), wk = 0.0026042 k( 182) = ( 0.0800000 0.0461880 0.0326599), wk = 0.0026042 k( 183) = ( 0.0900000 0.0519615 0.0367423), wk = 0.0026042 k( 184) = ( 0.1000000 0.0577350 0.0408248), wk = 0.0026042 k( 185) = ( 0.1100000 0.0635085 0.0449073), wk = 0.0026042 k( 186) = ( 0.1200000 0.0692820 0.0489898), wk = 0.0026042 k( 187) = ( 0.1300000 0.0750555 0.0530723), wk = 0.0026042 k( 188) = ( 0.1400000 0.0808290 0.0571548), wk = 0.0026042 k( 189) = ( 0.1500000 0.0866025 0.0612372), wk = 0.0026042 k( 190) = ( 0.1600000 0.0923760 0.0653197), wk = 0.0026042 k( 191) = ( 0.1700000 0.0981495 0.0694022), wk = 0.0026042 k( 192) = ( 0.1800000 0.1039230 0.0734847), wk = 0.0026042 k( 193) = ( 0.1900000 0.1096966 0.0775672), wk = 0.0026042 k( 194) = ( 0.2000000 0.1154701 0.0816497), wk = 0.0026042 k( 195) = ( 0.2100000 0.1212436 0.0857321), wk = 0.0026042 k( 196) = ( 0.2200000 0.1270171 0.0898146), wk = 0.0026042 k( 197) = ( 0.2300000 0.1327906 0.0938971), wk = 0.0026042 k( 198) = ( 0.2400000 0.1385641 0.0979796), wk = 0.0026042 k( 199) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0026042 k( 200) = ( 0.2600000 0.1501111 0.1061446), wk = 0.0026042 k( 201) = ( 0.2700000 0.1558846 0.1102270), wk = 0.0026042 k( 202) = ( 0.2800000 0.1616581 0.1143095), wk = 0.0026042 k( 203) = ( 0.2900000 0.1674316 0.1183920), wk = 0.0026042 k( 204) = ( 0.3000000 0.1732051 0.1224745), wk = 0.0026042 k( 205) = ( 0.3100000 0.1789786 0.1265570), wk = 0.0026042 k( 206) = ( 0.3200000 0.1847521 0.1306395), wk = 0.0026042 k( 207) = ( 0.3300000 0.1905256 0.1347219), wk = 0.0026042 k( 208) = ( 0.3400000 0.1962991 0.1388044), wk = 0.0026042 k( 209) = ( 0.3500000 0.2020726 0.1428869), wk = 0.0026042 k( 210) = ( 0.3600000 0.2078461 0.1469694), wk = 0.0026042 k( 211) = ( 0.3700000 0.2136196 0.1510519), wk = 0.0026042 k( 212) = ( 0.3800000 0.2193931 0.1551344), wk = 0.0026042 k( 213) = ( 0.3900000 0.2251666 0.1592168), wk = 0.0026042 k( 214) = ( 0.4000000 0.2309401 0.1632993), wk = 0.0026042 k( 215) = ( 0.4100000 0.2367136 0.1673818), wk = 0.0026042 k( 216) = ( 0.4200000 0.2424871 0.1714643), wk = 0.0026042 k( 217) = ( 0.4300000 0.2482606 0.1755468), wk = 0.0026042 k( 218) = ( 0.4400000 0.2540341 0.1796292), wk = 0.0026042 k( 219) = ( 0.4500000 0.2598076 0.1837117), wk = 0.0026042 k( 220) = ( 0.4600000 0.2655811 0.1877942), wk = 0.0026042 k( 221) = ( 0.4700000 0.2713546 0.1918767), wk = 0.0026042 k( 222) = ( 0.4800000 0.2771281 0.1959592), wk = 0.0026042 k( 223) = ( 0.4900000 0.2829016 0.2000417), wk = 0.0026042 k( 224) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026042 k( 225) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026042 k( 226) = ( 0.5034722 0.2786517 0.2097943), wk = 0.0026042 k( 227) = ( 0.5069444 0.2686283 0.2154644), wk = 0.0026042 k( 228) = ( 0.5104167 0.2586048 0.2211345), wk = 0.0026042 k( 229) = ( 0.5138889 0.2485814 0.2268046), wk = 0.0026042 k( 230) = ( 0.5173611 0.2385579 0.2324747), wk = 0.0026042 k( 231) = ( 0.5208333 0.2285345 0.2381448), wk = 0.0026042 k( 232) = ( 0.5243056 0.2185110 0.2438150), wk = 0.0026042 k( 233) = ( 0.5277778 0.2084876 0.2494851), wk = 0.0026042 k( 234) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0026042 k( 235) = ( 0.5347222 0.1884407 0.2608253), wk = 0.0026042 k( 236) = ( 0.5381944 0.1784173 0.2664954), wk = 0.0026042 k( 237) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0026042 k( 238) = ( 0.5451389 0.1583704 0.2778356), wk = 0.0026042 k( 239) = ( 0.5486111 0.1483469 0.2835058), wk = 0.0026042 k( 240) = ( 0.5520833 0.1383235 0.2891759), wk = 0.0026042 k( 241) = ( 0.5555556 0.1283001 0.2948460), wk = 0.0026042 k( 242) = ( 0.5590278 0.1182766 0.3005161), wk = 0.0026042 k( 243) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0026042 k( 244) = ( 0.5659722 0.0982297 0.3118563), wk = 0.0026042 k( 245) = ( 0.5694444 0.0882063 0.3175264), wk = 0.0026042 k( 246) = ( 0.5729167 0.0781829 0.3231966), wk = 0.0026042 k( 247) = ( 0.5763889 0.0681594 0.3288667), wk = 0.0026042 k( 248) = ( 0.5798611 0.0581360 0.3345368), wk = 0.0026042 k( 249) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0026042 k( 250) = ( 0.5868056 0.0380891 0.3458770), wk = 0.0026042 k( 251) = ( 0.5902778 0.0280656 0.3515471), wk = 0.0026042 k( 252) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0026042 k( 253) = ( 0.5972222 0.0080188 0.3628874), wk = 0.0026042 k( 254) = ( 0.6006944 -0.0020047 0.3685575), wk = 0.0026042 k( 255) = ( 0.6041667 -0.0120281 0.3742276), wk = 0.0026042 k( 256) = ( 0.6076389 -0.0220516 0.3798977), wk = 0.0026042 k( 257) = ( 0.6111111 -0.0320750 0.3855678), wk = 0.0026042 k( 258) = ( 0.6145833 -0.0420985 0.3912379), wk = 0.0026042 k( 259) = ( 0.6180556 -0.0521219 0.3969081), wk = 0.0026042 k( 260) = ( 0.6215278 -0.0621453 0.4025782), wk = 0.0026042 k( 261) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0026042 k( 262) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0026042 k( 263) = ( 0.6190476 -0.0687322 0.4179685), wk = 0.0026042 k( 264) = ( 0.6130952 -0.0652956 0.4276887), wk = 0.0026042 k( 265) = ( 0.6071429 -0.0618590 0.4374089), wk = 0.0026042 k( 266) = ( 0.6011905 -0.0584224 0.4471291), wk = 0.0026042 k( 267) = ( 0.5952381 -0.0549857 0.4568493), wk = 0.0026042 k( 268) = ( 0.5892857 -0.0515491 0.4665695), wk = 0.0026042 k( 269) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0026042 k( 270) = ( 0.5773810 -0.0446759 0.4860099), wk = 0.0026042 k( 271) = ( 0.5714286 -0.0412393 0.4957301), wk = 0.0026042 k( 272) = ( 0.5654762 -0.0378027 0.5054503), wk = 0.0026042 k( 273) = ( 0.5595238 -0.0343661 0.5151705), wk = 0.0026042 k( 274) = ( 0.5535714 -0.0309295 0.5248907), wk = 0.0026042 k( 275) = ( 0.5476190 -0.0274929 0.5346109), wk = 0.0026042 k( 276) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0026042 k( 277) = ( 0.5357143 -0.0206197 0.5540512), wk = 0.0026042 k( 278) = ( 0.5297619 -0.0171830 0.5637715), wk = 0.0026042 k( 279) = ( 0.5238095 -0.0137464 0.5734917), wk = 0.0026042 k( 280) = ( 0.5178571 -0.0103098 0.5832118), wk = 0.0026042 k( 281) = ( 0.5119048 -0.0068732 0.5929320), wk = 0.0026042 k( 282) = ( 0.5059524 -0.0034366 0.6026522), wk = 0.0026042 k( 283) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0026042 k( 284) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0026042 k( 285) = ( 0.5000000 0.0070409 0.6024152), wk = 0.0026042 k( 286) = ( 0.5000000 0.0140817 0.5924579), wk = 0.0026042 k( 287) = ( 0.5000000 0.0211226 0.5825006), wk = 0.0026042 k( 288) = ( 0.5000000 0.0281634 0.5725433), wk = 0.0026042 k( 289) = ( 0.5000000 0.0352043 0.5625861), wk = 0.0026042 k( 290) = ( 0.5000000 0.0422451 0.5526288), wk = 0.0026042 k( 291) = ( 0.5000000 0.0492860 0.5426715), wk = 0.0026042 k( 292) = ( 0.5000000 0.0563269 0.5327142), wk = 0.0026042 k( 293) = ( 0.5000000 0.0633677 0.5227570), wk = 0.0026042 k( 294) = ( 0.5000000 0.0704086 0.5127997), wk = 0.0026042 k( 295) = ( 0.5000000 0.0774494 0.5028424), wk = 0.0026042 k( 296) = ( 0.5000000 0.0844903 0.4928851), wk = 0.0026042 k( 297) = ( 0.5000000 0.0915311 0.4829279), wk = 0.0026042 k( 298) = ( 0.5000000 0.0985720 0.4729706), wk = 0.0026042 k( 299) = ( 0.5000000 0.1056128 0.4630133), wk = 0.0026042 k( 300) = ( 0.5000000 0.1126537 0.4530560), wk = 0.0026042 k( 301) = ( 0.5000000 0.1196946 0.4430987), wk = 0.0026042 k( 302) = ( 0.5000000 0.1267354 0.4331415), wk = 0.0026042 k( 303) = ( 0.5000000 0.1337763 0.4231842), wk = 0.0026042 k( 304) = ( 0.5000000 0.1408171 0.4132269), wk = 0.0026042 k( 305) = ( 0.5000000 0.1478580 0.4032697), wk = 0.0026042 k( 306) = ( 0.5000000 0.1548989 0.3933124), wk = 0.0026042 k( 307) = ( 0.5000000 0.1619397 0.3833551), wk = 0.0026042 k( 308) = ( 0.5000000 0.1689806 0.3733978), wk = 0.0026042 k( 309) = ( 0.5000000 0.1760214 0.3634406), wk = 0.0026042 k( 310) = ( 0.5000000 0.1830623 0.3534833), wk = 0.0026042 k( 311) = ( 0.5000000 0.1901031 0.3435260), wk = 0.0026042 k( 312) = ( 0.5000000 0.1971440 0.3335687), wk = 0.0026042 k( 313) = ( 0.5000000 0.2041849 0.3236114), wk = 0.0026042 k( 314) = ( 0.5000000 0.2112257 0.3136542), wk = 0.0026042 k( 315) = ( 0.5000000 0.2182666 0.3036969), wk = 0.0026042 k( 316) = ( 0.5000000 0.2253074 0.2937396), wk = 0.0026042 k( 317) = ( 0.5000000 0.2323483 0.2837824), wk = 0.0026042 k( 318) = ( 0.5000000 0.2393891 0.2738251), wk = 0.0026042 k( 319) = ( 0.5000000 0.2464300 0.2638678), wk = 0.0026042 k( 320) = ( 0.5000000 0.2534709 0.2539105), wk = 0.0026042 k( 321) = ( 0.5000000 0.2605117 0.2439532), wk = 0.0026042 k( 322) = ( 0.5000000 0.2675526 0.2339960), wk = 0.0026042 k( 323) = ( 0.5000000 0.2745934 0.2240387), wk = 0.0026042 k( 324) = ( 0.5000000 0.2816343 0.2140814), wk = 0.0026042 k( 325) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026042 k( 326) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026042 k( 327) = ( 0.4965278 0.2866704 0.2154644), wk = 0.0026042 k( 328) = ( 0.4930556 0.2846658 0.2268046), wk = 0.0026042 k( 329) = ( 0.4895833 0.2826611 0.2381448), wk = 0.0026042 k( 330) = ( 0.4861111 0.2806564 0.2494851), wk = 0.0026042 k( 331) = ( 0.4826389 0.2786517 0.2608253), wk = 0.0026042 k( 332) = ( 0.4791667 0.2766470 0.2721655), wk = 0.0026042 k( 333) = ( 0.4756944 0.2746423 0.2835058), wk = 0.0026042 k( 334) = ( 0.4722222 0.2726376 0.2948460), wk = 0.0026042 k( 335) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0026042 k( 336) = ( 0.4652778 0.2686283 0.3175264), wk = 0.0026042 k( 337) = ( 0.4618056 0.2666236 0.3288667), wk = 0.0026042 k( 338) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0026042 k( 339) = ( 0.4548611 0.2626142 0.3515471), wk = 0.0026042 k( 340) = ( 0.4513889 0.2606095 0.3628874), wk = 0.0026042 k( 341) = ( 0.4479167 0.2586048 0.3742276), wk = 0.0026042 k( 342) = ( 0.4444444 0.2566001 0.3855678), wk = 0.0026042 k( 343) = ( 0.4409722 0.2545954 0.3969081), wk = 0.0026042 k( 344) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0026042 k( 345) = ( 0.4340278 0.2505861 0.4195885), wk = 0.0026042 k( 346) = ( 0.4305556 0.2485814 0.4309287), wk = 0.0026042 k( 347) = ( 0.4270833 0.2465767 0.4422690), wk = 0.0026042 k( 348) = ( 0.4236111 0.2445720 0.4536092), wk = 0.0026042 k( 349) = ( 0.4201389 0.2425673 0.4649494), wk = 0.0026042 k( 350) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0026042 k( 351) = ( 0.4131944 0.2385579 0.4876299), wk = 0.0026042 k( 352) = ( 0.4097222 0.2365532 0.4989701), wk = 0.0026042 k( 353) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0026042 k( 354) = ( 0.4027778 0.2325439 0.5216506), wk = 0.0026042 k( 355) = ( 0.3993056 0.2305392 0.5329908), wk = 0.0026042 k( 356) = ( 0.3958333 0.2285345 0.5443311), wk = 0.0026042 k( 357) = ( 0.3923611 0.2265298 0.5556713), wk = 0.0026042 k( 358) = ( 0.3888889 0.2245251 0.5670115), wk = 0.0026042 k( 359) = ( 0.3854167 0.2225204 0.5783517), wk = 0.0026042 k( 360) = ( 0.3819444 0.2205157 0.5896920), wk = 0.0026042 k( 361) = ( 0.3784722 0.2185110 0.6010322), wk = 0.0026042 k( 362) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0026042 k( 363) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0026042 k( 364) = ( 0.6190476 -0.0824786 0.4082483), wk = 0.0026042 k( 365) = ( 0.6130952 -0.0927884 0.4082483), wk = 0.0026042 k( 366) = ( 0.6071429 -0.1030983 0.4082483), wk = 0.0026042 k( 367) = ( 0.6011905 -0.1134081 0.4082483), wk = 0.0026042 k( 368) = ( 0.5952381 -0.1237179 0.4082483), wk = 0.0026042 k( 369) = ( 0.5892857 -0.1340277 0.4082483), wk = 0.0026042 k( 370) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0026042 k( 371) = ( 0.5773810 -0.1546474 0.4082483), wk = 0.0026042 k( 372) = ( 0.5714286 -0.1649572 0.4082483), wk = 0.0026042 k( 373) = ( 0.5654762 -0.1752670 0.4082483), wk = 0.0026042 k( 374) = ( 0.5595238 -0.1855769 0.4082483), wk = 0.0026042 k( 375) = ( 0.5535714 -0.1958867 0.4082483), wk = 0.0026042 k( 376) = ( 0.5476190 -0.2061965 0.4082483), wk = 0.0026042 k( 377) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0026042 k( 378) = ( 0.5357143 -0.2268162 0.4082483), wk = 0.0026042 k( 379) = ( 0.5297619 -0.2371260 0.4082483), wk = 0.0026042 k( 380) = ( 0.5238095 -0.2474358 0.4082483), wk = 0.0026042 k( 381) = ( 0.5178571 -0.2577456 0.4082483), wk = 0.0026042 k( 382) = ( 0.5119048 -0.2680555 0.4082483), wk = 0.0026042 k( 383) = ( 0.5059524 -0.2783653 0.4082483), wk = 0.0026042 k( 384) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0026042 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 2) = ( 0.0086207 0.0000000 0.0086207), wk = 0.0026042 k( 3) = ( 0.0172414 0.0000000 0.0172414), wk = 0.0026042 k( 4) = ( 0.0258621 -0.0000000 0.0258621), wk = 0.0026042 k( 5) = ( 0.0344828 0.0000000 0.0344828), wk = 0.0026042 k( 6) = ( 0.0431035 -0.0000000 0.0431035), wk = 0.0026042 k( 7) = ( 0.0517241 -0.0000000 0.0517241), wk = 0.0026042 k( 8) = ( 0.0603448 -0.0000000 0.0603448), wk = 0.0026042 k( 9) = ( 0.0689655 0.0000000 0.0689655), wk = 0.0026042 k( 10) = ( 0.0775862 0.0000000 0.0775862), wk = 0.0026042 k( 11) = ( 0.0862069 -0.0000000 0.0862069), wk = 0.0026042 k( 12) = ( 0.0948276 -0.0000000 0.0948276), wk = 0.0026042 k( 13) = ( 0.1034483 -0.0000000 0.1034483), wk = 0.0026042 k( 14) = ( 0.1120690 -0.0000000 0.1120690), wk = 0.0026042 k( 15) = ( 0.1206897 -0.0000000 0.1206897), wk = 0.0026042 k( 16) = ( 0.1293103 0.0000000 0.1293103), wk = 0.0026042 k( 17) = ( 0.1379310 0.0000000 0.1379310), wk = 0.0026042 k( 18) = ( 0.1465517 -0.0000000 0.1465517), wk = 0.0026042 k( 19) = ( 0.1551724 0.0000000 0.1551724), wk = 0.0026042 k( 20) = ( 0.1637931 -0.0000000 0.1637931), wk = 0.0026042 k( 21) = ( 0.1724138 -0.0000000 0.1724138), wk = 0.0026042 k( 22) = ( 0.1810345 0.0000000 0.1810345), wk = 0.0026042 k( 23) = ( 0.1896552 -0.0000000 0.1896552), wk = 0.0026042 k( 24) = ( 0.1982759 -0.0000000 0.1982759), wk = 0.0026042 k( 25) = ( 0.2068966 -0.0000000 0.2068966), wk = 0.0026042 k( 26) = ( 0.2155172 -0.0000000 0.2155172), wk = 0.0026042 k( 27) = ( 0.2241379 -0.0000000 0.2241379), wk = 0.0026042 k( 28) = ( 0.2327586 -0.0000000 0.2327586), wk = 0.0026042 k( 29) = ( 0.2413793 -0.0000000 0.2413793), wk = 0.0026042 k( 30) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0026042 k( 31) = ( 0.2586207 0.0000000 0.2586207), wk = 0.0026042 k( 32) = ( 0.2672414 0.0000000 0.2672414), wk = 0.0026042 k( 33) = ( 0.2758621 -0.0000000 0.2758621), wk = 0.0026042 k( 34) = ( 0.2844828 0.0000000 0.2844828), wk = 0.0026042 k( 35) = ( 0.2931034 0.0000000 0.2931035), wk = 0.0026042 k( 36) = ( 0.3017241 0.0000000 0.3017241), wk = 0.0026042 k( 37) = ( 0.3103448 -0.0000000 0.3103448), wk = 0.0026042 k( 38) = ( 0.3189655 -0.0000000 0.3189655), wk = 0.0026042 k( 39) = ( 0.3275862 -0.0000000 0.3275862), wk = 0.0026042 k( 40) = ( 0.3362069 0.0000000 0.3362069), wk = 0.0026042 k( 41) = ( 0.3448276 -0.0000000 0.3448276), wk = 0.0026042 k( 42) = ( 0.3534483 -0.0000000 0.3534483), wk = 0.0026042 k( 43) = ( 0.3620690 -0.0000000 0.3620690), wk = 0.0026042 k( 44) = ( 0.3706897 -0.0000000 0.3706897), wk = 0.0026042 k( 45) = ( 0.3793103 -0.0000000 0.3793103), wk = 0.0026042 k( 46) = ( 0.3879310 -0.0000000 0.3879310), wk = 0.0026042 k( 47) = ( 0.3965517 -0.0000000 0.3965517), wk = 0.0026042 k( 48) = ( 0.4051724 -0.0000000 0.4051724), wk = 0.0026042 k( 49) = ( 0.4137931 -0.0000000 0.4137931), wk = 0.0026042 k( 50) = ( 0.4224138 -0.0000000 0.4224138), wk = 0.0026042 k( 51) = ( 0.4310345 -0.0000000 0.4310345), wk = 0.0026042 k( 52) = ( 0.4396552 -0.0000000 0.4396552), wk = 0.0026042 k( 53) = ( 0.4482759 -0.0000000 0.4482759), wk = 0.0026042 k( 54) = ( 0.4568966 0.0000000 0.4568966), wk = 0.0026042 k( 55) = ( 0.4655172 -0.0000000 0.4655172), wk = 0.0026042 k( 56) = ( 0.4741379 -0.0000000 0.4741379), wk = 0.0026042 k( 57) = ( 0.4827586 -0.0000000 0.4827586), wk = 0.0026042 k( 58) = ( 0.4913793 -0.0000000 0.4913793), wk = 0.0026042 k( 59) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0026042 k( 60) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0026042 k( 61) = ( 0.5000000 0.0086207 0.5086207), wk = 0.0026042 k( 62) = ( 0.5000000 0.0172414 0.5172414), wk = 0.0026042 k( 63) = ( 0.5000000 0.0258621 0.5258621), wk = 0.0026042 k( 64) = ( 0.5000000 0.0344828 0.5344828), wk = 0.0026042 k( 65) = ( 0.5000000 0.0431034 0.5431035), wk = 0.0026042 k( 66) = ( 0.5000000 0.0517241 0.5517241), wk = 0.0026042 k( 67) = ( 0.5000000 0.0603448 0.5603448), wk = 0.0026042 k( 68) = ( 0.5000000 0.0689655 0.5689655), wk = 0.0026042 k( 69) = ( 0.5000000 0.0775862 0.5775862), wk = 0.0026042 k( 70) = ( 0.5000000 0.0862069 0.5862069), wk = 0.0026042 k( 71) = ( 0.5000000 0.0948276 0.5948276), wk = 0.0026042 k( 72) = ( 0.5000000 0.1034483 0.6034483), wk = 0.0026042 k( 73) = ( 0.5000000 0.1120690 0.6120690), wk = 0.0026042 k( 74) = ( 0.5000000 0.1206897 0.6206897), wk = 0.0026042 k( 75) = ( 0.5000000 0.1293103 0.6293103), wk = 0.0026042 k( 76) = ( 0.5000000 0.1379310 0.6379310), wk = 0.0026042 k( 77) = ( 0.5000000 0.1465517 0.6465517), wk = 0.0026042 k( 78) = ( 0.5000000 0.1551724 0.6551724), wk = 0.0026042 k( 79) = ( 0.5000000 0.1637931 0.6637931), wk = 0.0026042 k( 80) = ( 0.5000000 0.1724138 0.6724138), wk = 0.0026042 k( 81) = ( 0.5000000 0.1810345 0.6810345), wk = 0.0026042 k( 82) = ( 0.5000000 0.1896552 0.6896552), wk = 0.0026042 k( 83) = ( 0.5000000 0.1982759 0.6982759), wk = 0.0026042 k( 84) = ( 0.5000000 0.2068966 0.7068966), wk = 0.0026042 k( 85) = ( 0.5000000 0.2155172 0.7155172), wk = 0.0026042 k( 86) = ( 0.5000000 0.2241379 0.7241379), wk = 0.0026042 k( 87) = ( 0.5000000 0.2327586 0.7327586), wk = 0.0026042 k( 88) = ( 0.5000000 0.2413793 0.7413793), wk = 0.0026042 k( 89) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026042 k( 90) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026042 k( 91) = ( 0.4940476 0.2559524 0.7500000), wk = 0.0026042 k( 92) = ( 0.4880952 0.2619048 0.7500000), wk = 0.0026042 k( 93) = ( 0.4821429 0.2678571 0.7500000), wk = 0.0026042 k( 94) = ( 0.4761905 0.2738095 0.7500000), wk = 0.0026042 k( 95) = ( 0.4702381 0.2797619 0.7500000), wk = 0.0026042 k( 96) = ( 0.4642857 0.2857143 0.7500000), wk = 0.0026042 k( 97) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0026042 k( 98) = ( 0.4523810 0.2976190 0.7500000), wk = 0.0026042 k( 99) = ( 0.4464286 0.3035714 0.7500000), wk = 0.0026042 k( 100) = ( 0.4404762 0.3095238 0.7500000), wk = 0.0026042 k( 101) = ( 0.4345238 0.3154762 0.7500000), wk = 0.0026042 k( 102) = ( 0.4285714 0.3214286 0.7500000), wk = 0.0026042 k( 103) = ( 0.4226190 0.3273810 0.7500000), wk = 0.0026042 k( 104) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0026042 k( 105) = ( 0.4107143 0.3392857 0.7500000), wk = 0.0026042 k( 106) = ( 0.4047619 0.3452381 0.7500000), wk = 0.0026042 k( 107) = ( 0.3988095 0.3511905 0.7500000), wk = 0.0026042 k( 108) = ( 0.3928571 0.3571429 0.7500000), wk = 0.0026042 k( 109) = ( 0.3869048 0.3630952 0.7500000), wk = 0.0026042 k( 110) = ( 0.3809524 0.3690476 0.7500000), wk = 0.0026042 k( 111) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0026042 k( 112) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0026042 k( 113) = ( 0.3688525 0.3688525 0.7377049), wk = 0.0026042 k( 114) = ( 0.3627049 0.3627049 0.7254098), wk = 0.0026042 k( 115) = ( 0.3565574 0.3565574 0.7131148), wk = 0.0026042 k( 116) = ( 0.3504098 0.3504098 0.7008197), wk = 0.0026042 k( 117) = ( 0.3442623 0.3442623 0.6885246), wk = 0.0026042 k( 118) = ( 0.3381148 0.3381148 0.6762295), wk = 0.0026042 k( 119) = ( 0.3319672 0.3319672 0.6639344), wk = 0.0026042 k( 120) = ( 0.3258197 0.3258197 0.6516393), wk = 0.0026042 k( 121) = ( 0.3196721 0.3196721 0.6393443), wk = 0.0026042 k( 122) = ( 0.3135246 0.3135246 0.6270492), wk = 0.0026042 k( 123) = ( 0.3073770 0.3073771 0.6147541), wk = 0.0026042 k( 124) = ( 0.3012295 0.3012295 0.6024590), wk = 0.0026042 k( 125) = ( 0.2950820 0.2950820 0.5901639), wk = 0.0026042 k( 126) = ( 0.2889344 0.2889344 0.5778689), wk = 0.0026042 k( 127) = ( 0.2827869 0.2827869 0.5655738), wk = 0.0026042 k( 128) = ( 0.2766393 0.2766393 0.5532787), wk = 0.0026042 k( 129) = ( 0.2704918 0.2704918 0.5409836), wk = 0.0026042 k( 130) = ( 0.2643443 0.2643443 0.5286885), wk = 0.0026042 k( 131) = ( 0.2581967 0.2581967 0.5163934), wk = 0.0026042 k( 132) = ( 0.2520492 0.2520492 0.5040984), wk = 0.0026042 k( 133) = ( 0.2459016 0.2459016 0.4918033), wk = 0.0026042 k( 134) = ( 0.2397541 0.2397541 0.4795082), wk = 0.0026042 k( 135) = ( 0.2336066 0.2336066 0.4672131), wk = 0.0026042 k( 136) = ( 0.2274590 0.2274590 0.4549180), wk = 0.0026042 k( 137) = ( 0.2213115 0.2213115 0.4426230), wk = 0.0026042 k( 138) = ( 0.2151639 0.2151639 0.4303279), wk = 0.0026042 k( 139) = ( 0.2090164 0.2090164 0.4180328), wk = 0.0026042 k( 140) = ( 0.2028688 0.2028688 0.4057377), wk = 0.0026042 k( 141) = ( 0.1967213 0.1967213 0.3934426), wk = 0.0026042 k( 142) = ( 0.1905738 0.1905738 0.3811475), wk = 0.0026042 k( 143) = ( 0.1844262 0.1844262 0.3688525), wk = 0.0026042 k( 144) = ( 0.1782787 0.1782787 0.3565574), wk = 0.0026042 k( 145) = ( 0.1721312 0.1721312 0.3442623), wk = 0.0026042 k( 146) = ( 0.1659836 0.1659836 0.3319672), wk = 0.0026042 k( 147) = ( 0.1598361 0.1598361 0.3196721), wk = 0.0026042 k( 148) = ( 0.1536885 0.1536885 0.3073770), wk = 0.0026042 k( 149) = ( 0.1475410 0.1475410 0.2950820), wk = 0.0026042 k( 150) = ( 0.1413934 0.1413934 0.2827869), wk = 0.0026042 k( 151) = ( 0.1352459 0.1352459 0.2704918), wk = 0.0026042 k( 152) = ( 0.1290984 0.1290984 0.2581967), wk = 0.0026042 k( 153) = ( 0.1229508 0.1229508 0.2459016), wk = 0.0026042 k( 154) = ( 0.1168033 0.1168033 0.2336066), wk = 0.0026042 k( 155) = ( 0.1106557 0.1106557 0.2213115), wk = 0.0026042 k( 156) = ( 0.1045082 0.1045082 0.2090164), wk = 0.0026042 k( 157) = ( 0.0983607 0.0983607 0.1967213), wk = 0.0026042 k( 158) = ( 0.0922131 0.0922131 0.1844262), wk = 0.0026042 k( 159) = ( 0.0860656 0.0860656 0.1721312), wk = 0.0026042 k( 160) = ( 0.0799180 0.0799180 0.1598361), wk = 0.0026042 k( 161) = ( 0.0737705 0.0737705 0.1475410), wk = 0.0026042 k( 162) = ( 0.0676230 0.0676230 0.1352459), wk = 0.0026042 k( 163) = ( 0.0614754 0.0614754 0.1229508), wk = 0.0026042 k( 164) = ( 0.0553279 0.0553279 0.1106557), wk = 0.0026042 k( 165) = ( 0.0491803 0.0491803 0.0983607), wk = 0.0026042 k( 166) = ( 0.0430328 0.0430328 0.0860656), wk = 0.0026042 k( 167) = ( 0.0368853 0.0368853 0.0737705), wk = 0.0026042 k( 168) = ( 0.0307377 0.0307377 0.0614754), wk = 0.0026042 k( 169) = ( 0.0245902 0.0245902 0.0491803), wk = 0.0026042 k( 170) = ( 0.0184426 0.0184426 0.0368853), wk = 0.0026042 k( 171) = ( 0.0122951 0.0122951 0.0245902), wk = 0.0026042 k( 172) = ( 0.0061475 0.0061475 0.0122951), wk = 0.0026042 k( 173) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 174) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 175) = ( 0.0100000 0.0100000 0.0100000), wk = 0.0026042 k( 176) = ( 0.0200000 0.0200000 0.0200000), wk = 0.0026042 k( 177) = ( 0.0300000 0.0300000 0.0300000), wk = 0.0026042 k( 178) = ( 0.0400000 0.0400000 0.0400000), wk = 0.0026042 k( 179) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0026042 k( 180) = ( 0.0600000 0.0600000 0.0600000), wk = 0.0026042 k( 181) = ( 0.0700000 0.0700000 0.0700000), wk = 0.0026042 k( 182) = ( 0.0800000 0.0800000 0.0800000), wk = 0.0026042 k( 183) = ( 0.0900000 0.0900000 0.0900000), wk = 0.0026042 k( 184) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0026042 k( 185) = ( 0.1100000 0.1100000 0.1100000), wk = 0.0026042 k( 186) = ( 0.1200000 0.1200000 0.1200000), wk = 0.0026042 k( 187) = ( 0.1300000 0.1300000 0.1300000), wk = 0.0026042 k( 188) = ( 0.1400000 0.1400000 0.1400000), wk = 0.0026042 k( 189) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0026042 k( 190) = ( 0.1600000 0.1600000 0.1600000), wk = 0.0026042 k( 191) = ( 0.1700000 0.1700000 0.1700000), wk = 0.0026042 k( 192) = ( 0.1800000 0.1800000 0.1800000), wk = 0.0026042 k( 193) = ( 0.1900000 0.1900000 0.1900000), wk = 0.0026042 k( 194) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0026042 k( 195) = ( 0.2100000 0.2100000 0.2100000), wk = 0.0026042 k( 196) = ( 0.2200000 0.2200000 0.2200000), wk = 0.0026042 k( 197) = ( 0.2300000 0.2300000 0.2300000), wk = 0.0026042 k( 198) = ( 0.2400000 0.2400000 0.2400000), wk = 0.0026042 k( 199) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0026042 k( 200) = ( 0.2600000 0.2600000 0.2600000), wk = 0.0026042 k( 201) = ( 0.2700000 0.2700000 0.2700000), wk = 0.0026042 k( 202) = ( 0.2800000 0.2800000 0.2800000), wk = 0.0026042 k( 203) = ( 0.2900000 0.2900000 0.2900000), wk = 0.0026042 k( 204) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0026042 k( 205) = ( 0.3100000 0.3100000 0.3100000), wk = 0.0026042 k( 206) = ( 0.3200000 0.3200000 0.3200000), wk = 0.0026042 k( 207) = ( 0.3300000 0.3300000 0.3300000), wk = 0.0026042 k( 208) = ( 0.3400000 0.3400000 0.3400000), wk = 0.0026042 k( 209) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0026042 k( 210) = ( 0.3600000 0.3600000 0.3600000), wk = 0.0026042 k( 211) = ( 0.3700000 0.3700000 0.3700000), wk = 0.0026042 k( 212) = ( 0.3800000 0.3800000 0.3800000), wk = 0.0026042 k( 213) = ( 0.3900000 0.3900000 0.3900000), wk = 0.0026042 k( 214) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0026042 k( 215) = ( 0.4100000 0.4100000 0.4100000), wk = 0.0026042 k( 216) = ( 0.4200000 0.4200000 0.4200000), wk = 0.0026042 k( 217) = ( 0.4300000 0.4300000 0.4300000), wk = 0.0026042 k( 218) = ( 0.4400000 0.4400000 0.4400000), wk = 0.0026042 k( 219) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0026042 k( 220) = ( 0.4600000 0.4600000 0.4600000), wk = 0.0026042 k( 221) = ( 0.4700000 0.4700000 0.4700000), wk = 0.0026042 k( 222) = ( 0.4800000 0.4800000 0.4800000), wk = 0.0026042 k( 223) = ( 0.4900000 0.4900000 0.4900000), wk = 0.0026042 k( 224) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026042 k( 225) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026042 k( 226) = ( 0.5034722 0.4930556 0.5034722), wk = 0.0026042 k( 227) = ( 0.5069444 0.4861111 0.5069444), wk = 0.0026042 k( 228) = ( 0.5104167 0.4791667 0.5104167), wk = 0.0026042 k( 229) = ( 0.5138889 0.4722222 0.5138889), wk = 0.0026042 k( 230) = ( 0.5173611 0.4652778 0.5173611), wk = 0.0026042 k( 231) = ( 0.5208333 0.4583333 0.5208333), wk = 0.0026042 k( 232) = ( 0.5243056 0.4513889 0.5243056), wk = 0.0026042 k( 233) = ( 0.5277778 0.4444444 0.5277778), wk = 0.0026042 k( 234) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0026042 k( 235) = ( 0.5347222 0.4305556 0.5347222), wk = 0.0026042 k( 236) = ( 0.5381944 0.4236111 0.5381944), wk = 0.0026042 k( 237) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0026042 k( 238) = ( 0.5451389 0.4097222 0.5451389), wk = 0.0026042 k( 239) = ( 0.5486111 0.4027778 0.5486111), wk = 0.0026042 k( 240) = ( 0.5520833 0.3958333 0.5520833), wk = 0.0026042 k( 241) = ( 0.5555556 0.3888889 0.5555556), wk = 0.0026042 k( 242) = ( 0.5590278 0.3819444 0.5590278), wk = 0.0026042 k( 243) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0026042 k( 244) = ( 0.5659722 0.3680556 0.5659722), wk = 0.0026042 k( 245) = ( 0.5694444 0.3611111 0.5694444), wk = 0.0026042 k( 246) = ( 0.5729167 0.3541667 0.5729167), wk = 0.0026042 k( 247) = ( 0.5763889 0.3472222 0.5763889), wk = 0.0026042 k( 248) = ( 0.5798611 0.3402778 0.5798611), wk = 0.0026042 k( 249) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0026042 k( 250) = ( 0.5868056 0.3263889 0.5868056), wk = 0.0026042 k( 251) = ( 0.5902778 0.3194444 0.5902778), wk = 0.0026042 k( 252) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0026042 k( 253) = ( 0.5972222 0.3055556 0.5972222), wk = 0.0026042 k( 254) = ( 0.6006944 0.2986111 0.6006944), wk = 0.0026042 k( 255) = ( 0.6041667 0.2916667 0.6041667), wk = 0.0026042 k( 256) = ( 0.6076389 0.2847222 0.6076389), wk = 0.0026042 k( 257) = ( 0.6111111 0.2777778 0.6111111), wk = 0.0026042 k( 258) = ( 0.6145833 0.2708333 0.6145833), wk = 0.0026042 k( 259) = ( 0.6180556 0.2638889 0.6180556), wk = 0.0026042 k( 260) = ( 0.6215278 0.2569444 0.6215278), wk = 0.0026042 k( 261) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0026042 k( 262) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0026042 k( 263) = ( 0.6190476 0.2500000 0.6309524), wk = 0.0026042 k( 264) = ( 0.6130952 0.2500000 0.6369048), wk = 0.0026042 k( 265) = ( 0.6071429 0.2500000 0.6428571), wk = 0.0026042 k( 266) = ( 0.6011905 0.2500000 0.6488095), wk = 0.0026042 k( 267) = ( 0.5952381 0.2500000 0.6547619), wk = 0.0026042 k( 268) = ( 0.5892857 0.2500000 0.6607143), wk = 0.0026042 k( 269) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0026042 k( 270) = ( 0.5773810 0.2500000 0.6726191), wk = 0.0026042 k( 271) = ( 0.5714286 0.2500000 0.6785714), wk = 0.0026042 k( 272) = ( 0.5654762 0.2500000 0.6845238), wk = 0.0026042 k( 273) = ( 0.5595238 0.2500000 0.6904762), wk = 0.0026042 k( 274) = ( 0.5535714 0.2500000 0.6964286), wk = 0.0026042 k( 275) = ( 0.5476190 0.2500000 0.7023810), wk = 0.0026042 k( 276) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0026042 k( 277) = ( 0.5357143 0.2500000 0.7142857), wk = 0.0026042 k( 278) = ( 0.5297619 0.2500000 0.7202381), wk = 0.0026042 k( 279) = ( 0.5238095 0.2500000 0.7261905), wk = 0.0026042 k( 280) = ( 0.5178571 0.2500000 0.7321429), wk = 0.0026042 k( 281) = ( 0.5119048 0.2500000 0.7380952), wk = 0.0026042 k( 282) = ( 0.5059524 0.2500000 0.7440476), wk = 0.0026042 k( 283) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026042 k( 284) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026042 k( 285) = ( 0.5000000 0.2560976 0.7439024), wk = 0.0026042 k( 286) = ( 0.5000000 0.2621951 0.7378049), wk = 0.0026042 k( 287) = ( 0.5000000 0.2682927 0.7317073), wk = 0.0026042 k( 288) = ( 0.5000000 0.2743902 0.7256098), wk = 0.0026042 k( 289) = ( 0.5000000 0.2804878 0.7195122), wk = 0.0026042 k( 290) = ( 0.5000000 0.2865854 0.7134146), wk = 0.0026042 k( 291) = ( 0.5000000 0.2926829 0.7073171), wk = 0.0026042 k( 292) = ( 0.5000000 0.2987805 0.7012195), wk = 0.0026042 k( 293) = ( 0.5000000 0.3048781 0.6951219), wk = 0.0026042 k( 294) = ( 0.5000000 0.3109756 0.6890244), wk = 0.0026042 k( 295) = ( 0.5000000 0.3170732 0.6829268), wk = 0.0026042 k( 296) = ( 0.5000000 0.3231707 0.6768293), wk = 0.0026042 k( 297) = ( 0.5000000 0.3292683 0.6707317), wk = 0.0026042 k( 298) = ( 0.5000000 0.3353659 0.6646342), wk = 0.0026042 k( 299) = ( 0.5000000 0.3414634 0.6585366), wk = 0.0026042 k( 300) = ( 0.5000000 0.3475610 0.6524390), wk = 0.0026042 k( 301) = ( 0.5000000 0.3536585 0.6463415), wk = 0.0026042 k( 302) = ( 0.5000000 0.3597561 0.6402439), wk = 0.0026042 k( 303) = ( 0.5000000 0.3658537 0.6341463), wk = 0.0026042 k( 304) = ( 0.5000000 0.3719512 0.6280488), wk = 0.0026042 k( 305) = ( 0.5000000 0.3780488 0.6219512), wk = 0.0026042 k( 306) = ( 0.5000000 0.3841463 0.6158537), wk = 0.0026042 k( 307) = ( 0.5000000 0.3902439 0.6097561), wk = 0.0026042 k( 308) = ( 0.5000000 0.3963415 0.6036585), wk = 0.0026042 k( 309) = ( 0.5000000 0.4024390 0.5975610), wk = 0.0026042 k( 310) = ( 0.5000000 0.4085366 0.5914634), wk = 0.0026042 k( 311) = ( 0.5000000 0.4146341 0.5853658), wk = 0.0026042 k( 312) = ( 0.5000000 0.4207317 0.5792683), wk = 0.0026042 k( 313) = ( 0.5000000 0.4268293 0.5731707), wk = 0.0026042 k( 314) = ( 0.5000000 0.4329268 0.5670732), wk = 0.0026042 k( 315) = ( 0.5000000 0.4390244 0.5609756), wk = 0.0026042 k( 316) = ( 0.5000000 0.4451220 0.5548781), wk = 0.0026042 k( 317) = ( 0.5000000 0.4512195 0.5487805), wk = 0.0026042 k( 318) = ( 0.5000000 0.4573171 0.5426829), wk = 0.0026042 k( 319) = ( 0.5000000 0.4634146 0.5365854), wk = 0.0026042 k( 320) = ( 0.5000000 0.4695122 0.5304878), wk = 0.0026042 k( 321) = ( 0.5000000 0.4756098 0.5243902), wk = 0.0026042 k( 322) = ( 0.5000000 0.4817073 0.5182927), wk = 0.0026042 k( 323) = ( 0.5000000 0.4878049 0.5121951), wk = 0.0026042 k( 324) = ( 0.5000000 0.4939024 0.5060976), wk = 0.0026042 k( 325) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026042 k( 326) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026042 k( 327) = ( 0.4965278 0.4965278 0.5069444), wk = 0.0026042 k( 328) = ( 0.4930556 0.4930556 0.5138889), wk = 0.0026042 k( 329) = ( 0.4895833 0.4895833 0.5208333), wk = 0.0026042 k( 330) = ( 0.4861111 0.4861111 0.5277778), wk = 0.0026042 k( 331) = ( 0.4826389 0.4826389 0.5347222), wk = 0.0026042 k( 332) = ( 0.4791667 0.4791667 0.5416667), wk = 0.0026042 k( 333) = ( 0.4756944 0.4756944 0.5486111), wk = 0.0026042 k( 334) = ( 0.4722222 0.4722222 0.5555556), wk = 0.0026042 k( 335) = ( 0.4687500 0.4687500 0.5625000), wk = 0.0026042 k( 336) = ( 0.4652778 0.4652778 0.5694444), wk = 0.0026042 k( 337) = ( 0.4618056 0.4618056 0.5763889), wk = 0.0026042 k( 338) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0026042 k( 339) = ( 0.4548611 0.4548611 0.5902778), wk = 0.0026042 k( 340) = ( 0.4513889 0.4513889 0.5972222), wk = 0.0026042 k( 341) = ( 0.4479167 0.4479167 0.6041667), wk = 0.0026042 k( 342) = ( 0.4444444 0.4444444 0.6111111), wk = 0.0026042 k( 343) = ( 0.4409722 0.4409722 0.6180556), wk = 0.0026042 k( 344) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0026042 k( 345) = ( 0.4340278 0.4340278 0.6319444), wk = 0.0026042 k( 346) = ( 0.4305556 0.4305556 0.6388889), wk = 0.0026042 k( 347) = ( 0.4270833 0.4270833 0.6458333), wk = 0.0026042 k( 348) = ( 0.4236111 0.4236111 0.6527778), wk = 0.0026042 k( 349) = ( 0.4201389 0.4201389 0.6597222), wk = 0.0026042 k( 350) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0026042 k( 351) = ( 0.4131944 0.4131944 0.6736111), wk = 0.0026042 k( 352) = ( 0.4097222 0.4097222 0.6805556), wk = 0.0026042 k( 353) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0026042 k( 354) = ( 0.4027778 0.4027778 0.6944444), wk = 0.0026042 k( 355) = ( 0.3993056 0.3993056 0.7013889), wk = 0.0026042 k( 356) = ( 0.3958333 0.3958333 0.7083333), wk = 0.0026042 k( 357) = ( 0.3923611 0.3923611 0.7152778), wk = 0.0026042 k( 358) = ( 0.3888889 0.3888889 0.7222222), wk = 0.0026042 k( 359) = ( 0.3854167 0.3854167 0.7291667), wk = 0.0026042 k( 360) = ( 0.3819444 0.3819444 0.7361111), wk = 0.0026042 k( 361) = ( 0.3784722 0.3784722 0.7430556), wk = 0.0026042 k( 362) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0026042 k( 363) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0026042 k( 364) = ( 0.6190476 0.2380952 0.6190476), wk = 0.0026042 k( 365) = ( 0.6130952 0.2261905 0.6130952), wk = 0.0026042 k( 366) = ( 0.6071429 0.2142857 0.6071429), wk = 0.0026042 k( 367) = ( 0.6011905 0.2023809 0.6011905), wk = 0.0026042 k( 368) = ( 0.5952381 0.1904762 0.5952381), wk = 0.0026042 k( 369) = ( 0.5892857 0.1785714 0.5892857), wk = 0.0026042 k( 370) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0026042 k( 371) = ( 0.5773810 0.1547619 0.5773810), wk = 0.0026042 k( 372) = ( 0.5714286 0.1428571 0.5714286), wk = 0.0026042 k( 373) = ( 0.5654762 0.1309524 0.5654762), wk = 0.0026042 k( 374) = ( 0.5595238 0.1190476 0.5595238), wk = 0.0026042 k( 375) = ( 0.5535714 0.1071429 0.5535714), wk = 0.0026042 k( 376) = ( 0.5476190 0.0952381 0.5476190), wk = 0.0026042 k( 377) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0026042 k( 378) = ( 0.5357143 0.0714286 0.5357143), wk = 0.0026042 k( 379) = ( 0.5297619 0.0595238 0.5297619), wk = 0.0026042 k( 380) = ( 0.5238095 0.0476190 0.5238095), wk = 0.0026042 k( 381) = ( 0.5178571 0.0357143 0.5178571), wk = 0.0026042 k( 382) = ( 0.5119048 0.0238095 0.5119048), wk = 0.0026042 k( 383) = ( 0.5059524 0.0119048 0.5059524), wk = 0.0026042 k( 384) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0026042 Dense grid: 37461 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 13539 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 106, 24) NL pseudopotentials 0.04 Mb ( 53, 48) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1041) G-vector shells 0.00 Mb ( 320) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.16 Mb ( 106, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 48, 2, 24) Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : ./ScAs.save/charge-density.dat Starting wfc are 28 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.7 secs Computing kpt #: 2 total cpu time spent up to now is 1.9 secs Computing kpt #: 3 total cpu time spent up to now is 2.0 secs Computing kpt #: 4 total cpu time spent up to now is 2.1 secs Computing kpt #: 5 total cpu time spent up to now is 2.2 secs Computing kpt #: 6 total cpu time spent up to now is 2.3 secs Computing kpt #: 7 total cpu time spent up to now is 2.4 secs Computing kpt #: 8 total cpu time spent up to now is 2.5 secs Computing kpt #: 9 total cpu time spent up to now is 2.6 secs Computing kpt #: 10 total cpu time spent up to now is 2.7 secs Computing kpt #: 11 total cpu time spent up to now is 2.8 secs Computing kpt #: 12 total cpu time spent up to now is 2.9 secs Computing kpt #: 13 total cpu time spent up to now is 3.0 secs Computing kpt #: 14 total cpu time spent up to now is 3.2 secs Computing kpt #: 15 total cpu time spent up to now is 3.3 secs Computing kpt #: 16 total cpu time spent up to now is 3.4 secs Computing kpt #: 17 total cpu time spent up to now is 3.5 secs Computing kpt #: 18 total cpu time spent up to now is 3.6 secs Computing kpt #: 19 total cpu time spent up to now is 3.7 secs Computing kpt #: 20 total cpu time spent up to now is 3.8 secs Computing kpt #: 21 total cpu time spent up to now is 3.9 secs Computing kpt #: 22 total cpu time spent up to now is 4.0 secs Computing kpt #: 23 total cpu time spent up to now is 4.1 secs Computing kpt #: 24 total cpu time spent up to now is 4.2 secs Computing kpt #: 25 total cpu time spent up to now is 4.3 secs Computing kpt #: 26 total cpu time spent up to now is 4.4 secs Computing kpt #: 27 total cpu time spent up to now is 4.5 secs Computing kpt #: 28 total cpu time spent up to now is 4.6 secs Computing kpt #: 29 total cpu time spent up to now is 4.7 secs Computing kpt #: 30 total cpu time spent up to now is 4.8 secs Computing kpt #: 31 total cpu time spent up to now is 5.0 secs Computing kpt #: 32 total cpu time spent up to now is 5.1 secs Computing kpt #: 33 total cpu time spent up to now is 5.2 secs Computing kpt #: 34 total cpu time spent up to now is 5.3 secs Computing kpt #: 35 total cpu time spent up to now is 5.4 secs Computing kpt #: 36 total cpu time spent up to now is 5.5 secs Computing kpt #: 37 total cpu time spent up to now is 5.6 secs Computing kpt #: 38 total cpu time spent up to now is 5.7 secs Computing kpt #: 39 total cpu time spent up to now is 5.8 secs Computing kpt #: 40 total cpu time spent up to now is 5.9 secs Computing kpt #: 41 total cpu time spent up to now is 6.0 secs Computing kpt #: 42 total cpu time spent up to now is 6.1 secs Computing kpt #: 43 total cpu time spent up to now is 6.2 secs Computing kpt #: 44 total cpu time spent up to now is 6.2 secs Computing kpt #: 45 total cpu time spent up to now is 6.3 secs Computing kpt #: 46 total cpu time spent up to now is 6.4 secs Computing kpt #: 47 total cpu time spent up to now is 6.5 secs Computing kpt #: 48 total cpu time spent up to now is 6.6 secs Computing kpt #: 49 total cpu time spent up to now is 6.7 secs Computing kpt #: 50 total cpu time spent up to now is 6.8 secs Computing kpt #: 51 total cpu time spent up to now is 6.9 secs Computing kpt #: 52 total cpu time spent up to now is 7.0 secs Computing kpt #: 53 total cpu time spent up to now is 7.1 secs Computing kpt #: 54 total cpu time spent up to now is 7.2 secs Computing kpt #: 55 total cpu time spent up to now is 7.3 secs Computing kpt #: 56 total cpu time spent up to now is 7.4 secs Computing kpt #: 57 total cpu time spent up to now is 7.5 secs Computing kpt #: 58 total cpu time spent up to now is 7.6 secs Computing kpt #: 59 total cpu time spent up to now is 7.7 secs Computing kpt #: 60 total cpu time spent up to now is 7.8 secs Computing kpt #: 61 total cpu time spent up to now is 7.9 secs Computing kpt #: 62 total cpu time spent up to now is 8.0 secs Computing kpt #: 63 total cpu time spent up to now is 8.1 secs Computing kpt #: 64 total cpu time spent up to now is 8.2 secs Computing kpt #: 65 total cpu time spent up to now is 8.3 secs Computing kpt #: 66 total cpu time spent up to now is 8.4 secs Computing kpt #: 67 total cpu time spent up to now is 8.5 secs Computing kpt #: 68 total cpu time spent up to now is 8.6 secs Computing kpt #: 69 total cpu time spent up to now is 8.7 secs Computing kpt #: 70 total cpu time spent up to now is 8.8 secs Computing kpt #: 71 total cpu time spent up to now is 8.9 secs Computing kpt #: 72 total cpu time spent up to now is 9.1 secs Computing kpt #: 73 total cpu time spent up to now is 9.2 secs Computing kpt #: 74 total cpu time spent up to now is 9.3 secs Computing kpt #: 75 total cpu time spent up to now is 9.4 secs Computing kpt #: 76 total cpu time spent up to now is 9.5 secs Computing kpt #: 77 total cpu time spent up to now is 9.6 secs Computing kpt #: 78 total cpu time spent up to now is 9.7 secs Computing kpt #: 79 total cpu time spent up to now is 9.8 secs Computing kpt #: 80 total cpu time spent up to now is 9.9 secs Computing kpt #: 81 total cpu time spent up to now is 10.1 secs Computing kpt #: 82 total cpu time spent up to now is 10.2 secs Computing kpt #: 83 total cpu time spent up to now is 10.3 secs Computing kpt #: 84 total cpu time spent up to now is 10.5 secs Computing kpt #: 85 total cpu time spent up to now is 10.6 secs Computing kpt #: 86 total cpu time spent up to now is 10.7 secs Computing kpt #: 87 total cpu time spent up to now is 10.8 secs Computing kpt #: 88 total cpu time spent up to now is 10.9 secs Computing kpt #: 89 total cpu time spent up to now is 11.0 secs Computing kpt #: 90 total cpu time spent up to now is 11.1 secs Computing kpt #: 91 total cpu time spent up to now is 11.2 secs Computing kpt #: 92 total cpu time spent up to now is 11.3 secs Computing kpt #: 93 total cpu time spent up to now is 11.4 secs Computing kpt #: 94 total cpu time spent up to now is 11.5 secs Computing kpt #: 95 total cpu time spent up to now is 11.6 secs Computing kpt #: 96 total cpu time spent up to now is 11.7 secs Computing kpt #: 97 total cpu time spent up to now is 11.9 secs Computing kpt #: 98 total cpu time spent up to now is 12.0 secs Computing kpt #: 99 total cpu time spent up to now is 12.1 secs Computing kpt #: 100 total cpu time spent up to now is 12.3 secs Computing kpt #: 101 total cpu time spent up to now is 12.5 secs Computing kpt #: 102 total cpu time spent up to now is 12.6 secs Computing kpt #: 103 total cpu time spent up to now is 12.7 secs Computing kpt #: 104 total cpu time spent up to now is 12.9 secs Computing kpt #: 105 total cpu time spent up to now is 13.0 secs Computing kpt #: 106 total cpu time spent up to now is 13.1 secs Computing kpt #: 107 total cpu time spent up to now is 13.2 secs Computing kpt #: 108 total cpu time spent up to now is 13.3 secs Computing kpt #: 109 total cpu time spent up to now is 13.4 secs Computing kpt #: 110 total cpu time spent up to now is 13.5 secs Computing kpt #: 111 total cpu time spent up to now is 13.6 secs Computing kpt #: 112 total cpu time spent up to now is 13.7 secs Computing kpt #: 113 total cpu time spent up to now is 13.8 secs Computing kpt #: 114 total cpu time spent up to now is 13.9 secs Computing kpt #: 115 total cpu time spent up to now is 14.0 secs Computing kpt #: 116 total cpu time spent up to now is 14.1 secs Computing kpt #: 117 total cpu time spent up to now is 14.2 secs Computing kpt #: 118 total cpu time spent up to now is 14.3 secs Computing kpt #: 119 total cpu time spent up to now is 14.4 secs Computing kpt #: 120 total cpu time spent up to now is 14.5 secs Computing kpt #: 121 total cpu time spent up to now is 14.6 secs Computing kpt #: 122 total cpu time spent up to now is 14.7 secs Computing kpt #: 123 total cpu time spent up to now is 14.8 secs Computing kpt #: 124 total cpu time spent up to now is 14.9 secs Computing kpt #: 125 total cpu time spent up to now is 15.0 secs Computing kpt #: 126 total cpu time spent up to now is 15.1 secs Computing kpt #: 127 total cpu time spent up to now is 15.1 secs Computing kpt #: 128 total cpu time spent up to now is 15.2 secs Computing kpt #: 129 total cpu time spent up to now is 15.3 secs Computing kpt #: 130 total cpu time spent up to now is 15.4 secs Computing kpt #: 131 total cpu time spent up to now is 15.5 secs Computing kpt #: 132 total cpu time spent up to now is 15.6 secs Computing kpt #: 133 total cpu time spent up to now is 15.7 secs Computing kpt #: 134 total cpu time spent up to now is 15.7 secs Computing kpt #: 135 total cpu time spent up to now is 15.8 secs Computing kpt #: 136 total cpu time spent up to now is 15.9 secs Computing kpt #: 137 total cpu time spent up to now is 16.0 secs Computing kpt #: 138 total cpu time spent up to now is 16.1 secs Computing kpt #: 139 total cpu time spent up to now is 16.2 secs Computing kpt #: 140 total cpu time spent up to now is 16.3 secs Computing kpt #: 141 total cpu time spent up to now is 16.3 secs Computing kpt #: 142 total cpu time spent up to now is 16.4 secs Computing kpt #: 143 total cpu time spent up to now is 16.5 secs Computing kpt #: 144 total cpu time spent up to now is 16.6 secs Computing kpt #: 145 total cpu time spent up to now is 16.7 secs Computing kpt #: 146 total cpu time spent up to now is 16.8 secs Computing kpt #: 147 total cpu time spent up to now is 16.9 secs Computing kpt #: 148 total cpu time spent up to now is 17.0 secs Computing kpt #: 149 total cpu time spent up to now is 17.1 secs Computing kpt #: 150 total cpu time spent up to now is 17.1 secs Computing kpt #: 151 total cpu time spent up to now is 17.2 secs Computing kpt #: 152 total cpu time spent up to now is 17.3 secs Computing kpt #: 153 total cpu time spent up to now is 17.4 secs Computing kpt #: 154 total cpu time spent up to now is 17.5 secs Computing kpt #: 155 total cpu time spent up to now is 17.6 secs Computing kpt #: 156 total cpu time spent up to now is 17.7 secs Computing kpt #: 157 total cpu time spent up to now is 17.8 secs Computing kpt #: 158 total cpu time spent up to now is 17.9 secs Computing kpt #: 159 total cpu time spent up to now is 18.0 secs Computing kpt #: 160 total cpu time spent up to now is 18.1 secs Computing kpt #: 161 total cpu time spent up to now is 18.2 secs Computing kpt #: 162 total cpu time spent up to now is 18.3 secs Computing kpt #: 163 total cpu time spent up to now is 18.4 secs Computing kpt #: 164 total cpu time spent up to now is 18.5 secs Computing kpt #: 165 total cpu time spent up to now is 18.6 secs Computing kpt #: 166 total cpu time spent up to now is 18.7 secs Computing kpt #: 167 total cpu time spent up to now is 18.8 secs Computing kpt #: 168 total cpu time spent up to now is 18.9 secs Computing kpt #: 169 total cpu time spent up to now is 19.1 secs Computing kpt #: 170 total cpu time spent up to now is 19.3 secs Computing kpt #: 171 total cpu time spent up to now is 19.5 secs Computing kpt #: 172 total cpu time spent up to now is 19.7 secs Computing kpt #: 173 total cpu time spent up to now is 19.8 secs Computing kpt #: 174 total cpu time spent up to now is 19.9 secs Computing kpt #: 175 total cpu time spent up to now is 20.1 secs Computing kpt #: 176 total cpu time spent up to now is 20.3 secs Computing kpt #: 177 total cpu time spent up to now is 20.4 secs Computing kpt #: 178 total cpu time spent up to now is 20.6 secs Computing kpt #: 179 total cpu time spent up to now is 20.8 secs Computing kpt #: 180 total cpu time spent up to now is 21.0 secs Computing kpt #: 181 total cpu time spent up to now is 21.2 secs Computing kpt #: 182 total cpu time spent up to now is 21.3 secs Computing kpt #: 183 total cpu time spent up to now is 21.4 secs Computing kpt #: 184 total cpu time spent up to now is 21.5 secs Computing kpt #: 185 total cpu time spent up to now is 21.6 secs Computing kpt #: 186 total cpu time spent up to now is 21.7 secs Computing kpt #: 187 total cpu time spent up to now is 21.8 secs Computing kpt #: 188 total cpu time spent up to now is 22.0 secs Computing kpt #: 189 total cpu time spent up to now is 22.1 secs Computing kpt #: 190 total cpu time spent up to now is 22.2 secs Computing kpt #: 191 total cpu time spent up to now is 22.3 secs Computing kpt #: 192 total cpu time spent up to now is 22.4 secs Computing kpt #: 193 total cpu time spent up to now is 22.5 secs Computing kpt #: 194 total cpu time spent up to now is 22.6 secs Computing kpt #: 195 total cpu time spent up to now is 22.7 secs Computing kpt #: 196 total cpu time spent up to now is 22.9 secs Computing kpt #: 197 total cpu time spent up to now is 23.0 secs Computing kpt #: 198 total cpu time spent up to now is 23.1 secs Computing kpt #: 199 total cpu time spent up to now is 23.2 secs Computing kpt #: 200 total cpu time spent up to now is 23.3 secs Computing kpt #: 201 total cpu time spent up to now is 23.4 secs Computing kpt #: 202 total cpu time spent up to now is 23.5 secs Computing kpt #: 203 total cpu time spent up to now is 23.7 secs Computing kpt #: 204 total cpu time spent up to now is 23.8 secs Computing kpt #: 205 total cpu time spent up to now is 23.9 secs Computing kpt #: 206 total cpu time spent up to now is 24.0 secs Computing kpt #: 207 total cpu time spent up to now is 24.1 secs Computing kpt #: 208 total cpu time spent up to now is 24.2 secs Computing kpt #: 209 total cpu time spent up to now is 24.3 secs Computing kpt #: 210 total cpu time spent up to now is 24.5 secs Computing kpt #: 211 total cpu time spent up to now is 24.6 secs Computing kpt #: 212 total cpu time spent up to now is 24.7 secs Computing kpt #: 213 total cpu time spent up to now is 24.8 secs Computing kpt #: 214 total cpu time spent up to now is 24.9 secs Computing kpt #: 215 total cpu time spent up to now is 25.0 secs Computing kpt #: 216 total cpu time spent up to now is 25.2 secs Computing kpt #: 217 total cpu time spent up to now is 25.3 secs Computing kpt #: 218 total cpu time spent up to now is 25.4 secs Computing kpt #: 219 total cpu time spent up to now is 25.5 secs Computing kpt #: 220 total cpu time spent up to now is 25.6 secs Computing kpt #: 221 total cpu time spent up to now is 25.7 secs Computing kpt #: 222 total cpu time spent up to now is 25.8 secs Computing kpt #: 223 total cpu time spent up to now is 25.9 secs Computing kpt #: 224 total cpu time spent up to now is 26.0 secs Computing kpt #: 225 total cpu time spent up to now is 26.1 secs Computing kpt #: 226 total cpu time spent up to now is 26.3 secs Computing kpt #: 227 total cpu time spent up to now is 26.4 secs Computing kpt #: 228 total cpu time spent up to now is 26.5 secs Computing kpt #: 229 total cpu time spent up to now is 26.6 secs Computing kpt #: 230 total cpu time spent up to now is 26.7 secs Computing kpt #: 231 total cpu time spent up to now is 26.8 secs Computing kpt #: 232 total cpu time spent up to now is 26.9 secs Computing kpt #: 233 total cpu time spent up to now is 27.0 secs Computing kpt #: 234 total cpu time spent up to now is 27.1 secs Computing kpt #: 235 total cpu time spent up to now is 27.2 secs Computing kpt #: 236 total cpu time spent up to now is 27.3 secs Computing kpt #: 237 total cpu time spent up to now is 27.4 secs Computing kpt #: 238 total cpu time spent up to now is 27.5 secs Computing kpt #: 239 total cpu time spent up to now is 27.7 secs Computing kpt #: 240 total cpu time spent up to now is 27.8 secs Computing kpt #: 241 total cpu time spent up to now is 27.9 secs Computing kpt #: 242 total cpu time spent up to now is 28.0 secs Computing kpt #: 243 total cpu time spent up to now is 28.1 secs Computing kpt #: 244 total cpu time spent up to now is 28.2 secs Computing kpt #: 245 total cpu time spent up to now is 28.3 secs Computing kpt #: 246 total cpu time spent up to now is 28.4 secs Computing kpt #: 247 total cpu time spent up to now is 28.5 secs Computing kpt #: 248 total cpu time spent up to now is 28.6 secs Computing kpt #: 249 total cpu time spent up to now is 28.7 secs Computing kpt #: 250 total cpu time spent up to now is 28.8 secs Computing kpt #: 251 total cpu time spent up to now is 28.9 secs Computing kpt #: 252 total cpu time spent up to now is 29.0 secs Computing kpt #: 253 total cpu time spent up to now is 29.1 secs Computing kpt #: 254 total cpu time spent up to now is 29.2 secs Computing kpt #: 255 total cpu time spent up to now is 29.3 secs Computing kpt #: 256 total cpu time spent up to now is 29.4 secs Computing kpt #: 257 total cpu time spent up to now is 29.5 secs Computing kpt #: 258 total cpu time spent up to now is 29.6 secs Computing kpt #: 259 total cpu time spent up to now is 29.7 secs Computing kpt #: 260 total cpu time spent up to now is 29.8 secs Computing kpt #: 261 total cpu time spent up to now is 29.9 secs Computing kpt #: 262 total cpu time spent up to now is 30.0 secs Computing kpt #: 263 total cpu time spent up to now is 30.1 secs Computing kpt #: 264 total cpu time spent up to now is 30.2 secs Computing kpt #: 265 total cpu time spent up to now is 30.4 secs Computing kpt #: 266 total cpu time spent up to now is 30.5 secs Computing kpt #: 267 total cpu time spent up to now is 30.6 secs Computing kpt #: 268 total cpu time spent up to now is 30.7 secs Computing kpt #: 269 total cpu time spent up to now is 30.8 secs Computing kpt #: 270 total cpu time spent up to now is 31.0 secs Computing kpt #: 271 total cpu time spent up to now is 31.2 secs Computing kpt #: 272 total cpu time spent up to now is 31.3 secs Computing kpt #: 273 total cpu time spent up to now is 31.4 secs Computing kpt #: 274 total cpu time spent up to now is 31.5 secs Computing kpt #: 275 total cpu time spent up to now is 31.6 secs Computing kpt #: 276 total cpu time spent up to now is 31.7 secs Computing kpt #: 277 total cpu time spent up to now is 31.8 secs Computing kpt #: 278 total cpu time spent up to now is 31.9 secs Computing kpt #: 279 total cpu time spent up to now is 32.3 secs Computing kpt #: 280 total cpu time spent up to now is 32.4 secs Computing kpt #: 281 total cpu time spent up to now is 32.5 secs Computing kpt #: 282 total cpu time spent up to now is 32.6 secs Computing kpt #: 283 total cpu time spent up to now is 32.7 secs Computing kpt #: 284 total cpu time spent up to now is 32.8 secs Computing kpt #: 285 total cpu time spent up to now is 32.9 secs Computing kpt #: 286 total cpu time spent up to now is 33.0 secs Computing kpt #: 287 total cpu time spent up to now is 33.1 secs Computing kpt #: 288 total cpu time spent up to now is 33.2 secs Computing kpt #: 289 total cpu time spent up to now is 33.3 secs Computing kpt #: 290 total cpu time spent up to now is 33.4 secs Computing kpt #: 291 total cpu time spent up to now is 33.5 secs Computing kpt #: 292 total cpu time spent up to now is 33.6 secs Computing kpt #: 293 total cpu time spent up to now is 33.7 secs Computing kpt #: 294 total cpu time spent up to now is 33.9 secs Computing kpt #: 295 total cpu time spent up to now is 34.1 secs Computing kpt #: 296 total cpu time spent up to now is 34.2 secs Computing kpt #: 297 total cpu time spent up to now is 34.4 secs Computing kpt #: 298 total cpu time spent up to now is 34.6 secs Computing kpt #: 299 total cpu time spent up to now is 34.7 secs Computing kpt #: 300 total cpu time spent up to now is 34.8 secs Computing kpt #: 301 total cpu time spent up to now is 35.0 secs Computing kpt #: 302 total cpu time spent up to now is 35.1 secs Computing kpt #: 303 total cpu time spent up to now is 35.2 secs Computing kpt #: 304 total cpu time spent up to now is 35.4 secs Computing kpt #: 305 total cpu time spent up to now is 35.5 secs Computing kpt #: 306 total cpu time spent up to now is 35.6 secs Computing kpt #: 307 total cpu time spent up to now is 35.7 secs Computing kpt #: 308 total cpu time spent up to now is 35.8 secs Computing kpt #: 309 total cpu time spent up to now is 35.9 secs Computing kpt #: 310 total cpu time spent up to now is 36.0 secs Computing kpt #: 311 total cpu time spent up to now is 36.1 secs Computing kpt #: 312 total cpu time spent up to now is 36.2 secs Computing kpt #: 313 total cpu time spent up to now is 36.3 secs Computing kpt #: 314 total cpu time spent up to now is 36.5 secs Computing kpt #: 315 total cpu time spent up to now is 36.6 secs Computing kpt #: 316 total cpu time spent up to now is 36.7 secs Computing kpt #: 317 total cpu time spent up to now is 36.8 secs Computing kpt #: 318 total cpu time spent up to now is 36.9 secs Computing kpt #: 319 total cpu time spent up to now is 37.0 secs Computing kpt #: 320 total cpu time spent up to now is 37.1 secs Computing kpt #: 321 total cpu time spent up to now is 37.2 secs Computing kpt #: 322 total cpu time spent up to now is 37.3 secs Computing kpt #: 323 total cpu time spent up to now is 37.4 secs Computing kpt #: 324 total cpu time spent up to now is 37.5 secs Computing kpt #: 325 total cpu time spent up to now is 37.6 secs Computing kpt #: 326 total cpu time spent up to now is 37.8 secs Computing kpt #: 327 total cpu time spent up to now is 37.9 secs Computing kpt #: 328 total cpu time spent up to now is 38.0 secs Computing kpt #: 329 total cpu time spent up to now is 38.1 secs Computing kpt #: 330 total cpu time spent up to now is 38.2 secs Computing kpt #: 331 total cpu time spent up to now is 38.3 secs Computing kpt #: 332 total cpu time spent up to now is 38.4 secs Computing kpt #: 333 total cpu time spent up to now is 38.5 secs Computing kpt #: 334 total cpu time spent up to now is 38.6 secs Computing kpt #: 335 total cpu time spent up to now is 38.7 secs Computing kpt #: 336 total cpu time spent up to now is 38.8 secs Computing kpt #: 337 total cpu time spent up to now is 38.9 secs Computing kpt #: 338 total cpu time spent up to now is 39.1 secs Computing kpt #: 339 total cpu time spent up to now is 39.2 secs Computing kpt #: 340 total cpu time spent up to now is 39.3 secs Computing kpt #: 341 total cpu time spent up to now is 39.4 secs Computing kpt #: 342 total cpu time spent up to now is 39.5 secs Computing kpt #: 343 total cpu time spent up to now is 39.6 secs Computing kpt #: 344 total cpu time spent up to now is 39.7 secs Computing kpt #: 345 total cpu time spent up to now is 39.8 secs Computing kpt #: 346 total cpu time spent up to now is 39.9 secs Computing kpt #: 347 total cpu time spent up to now is 40.0 secs Computing kpt #: 348 total cpu time spent up to now is 40.1 secs Computing kpt #: 349 total cpu time spent up to now is 40.2 secs Computing kpt #: 350 total cpu time spent up to now is 40.3 secs Computing kpt #: 351 total cpu time spent up to now is 40.4 secs Computing kpt #: 352 total cpu time spent up to now is 40.5 secs Computing kpt #: 353 total cpu time spent up to now is 40.6 secs Computing kpt #: 354 total cpu time spent up to now is 40.7 secs Computing kpt #: 355 total cpu time spent up to now is 40.8 secs Computing kpt #: 356 total cpu time spent up to now is 40.9 secs Computing kpt #: 357 total cpu time spent up to now is 41.0 secs Computing kpt #: 358 total cpu time spent up to now is 41.1 secs Computing kpt #: 359 total cpu time spent up to now is 41.2 secs Computing kpt #: 360 total cpu time spent up to now is 41.3 secs Computing kpt #: 361 total cpu time spent up to now is 41.4 secs Computing kpt #: 362 total cpu time spent up to now is 41.5 secs Computing kpt #: 363 total cpu time spent up to now is 41.6 secs Computing kpt #: 364 total cpu time spent up to now is 41.7 secs Computing kpt #: 365 total cpu time spent up to now is 41.9 secs Computing kpt #: 366 total cpu time spent up to now is 42.0 secs Computing kpt #: 367 total cpu time spent up to now is 42.2 secs Computing kpt #: 368 total cpu time spent up to now is 42.3 secs Computing kpt #: 369 total cpu time spent up to now is 42.4 secs Computing kpt #: 370 total cpu time spent up to now is 42.5 secs Computing kpt #: 371 total cpu time spent up to now is 42.6 secs Computing kpt #: 372 total cpu time spent up to now is 42.7 secs Computing kpt #: 373 total cpu time spent up to now is 42.8 secs Computing kpt #: 374 total cpu time spent up to now is 42.9 secs Computing kpt #: 375 total cpu time spent up to now is 43.0 secs Computing kpt #: 376 total cpu time spent up to now is 43.1 secs Computing kpt #: 377 total cpu time spent up to now is 43.2 secs Computing kpt #: 378 total cpu time spent up to now is 43.3 secs Computing kpt #: 379 total cpu time spent up to now is 43.4 secs Computing kpt #: 380 total cpu time spent up to now is 43.5 secs Computing kpt #: 381 total cpu time spent up to now is 43.6 secs Computing kpt #: 382 total cpu time spent up to now is 43.7 secs Computing kpt #: 383 total cpu time spent up to now is 43.8 secs Computing kpt #: 384 total cpu time spent up to now is 43.9 secs ethr = 6.25E-08, avg # of iterations = 16.3 total cpu time spent up to now is 43.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1687 PWs) bands (ev): -40.1480 -40.1480 -19.0827 -19.0827 -18.5743 -18.5743 -18.5743 -18.5743 -2.1947 -2.1947 10.1211 10.1211 10.4282 10.4282 10.4282 10.4282 10.4424 10.4424 10.4886 10.4886 10.4886 10.4886 10.8520 10.8520 k = 0.0086-0.0050 0.0070 ( 1687 PWs) bands (ev): -40.1480 -40.1480 -19.0827 -19.0827 -18.5743 -18.5743 -18.5743 -18.5743 -2.1935 -2.1935 10.0980 10.0980 10.3800 10.3800 10.3953 10.3953 10.4319 10.4319 10.4981 10.4981 10.5468 10.5468 10.8525 10.8525 k = 0.0172-0.0100 0.0141 ( 1687 PWs) bands (ev): -40.1480 -40.1480 -19.0828 -19.0828 -18.5745 -18.5745 -18.5744 -18.5744 -2.1900 -2.1900 10.0377 10.0377 10.3028 10.3028 10.3049 10.3049 10.4271 10.4271 10.5446 10.5446 10.6254 10.6254 10.8538 10.8539 k = 0.0259-0.0149 0.0211 ( 1687 PWs) bands (ev): -40.1479 -40.1479 -19.0830 -19.0830 -18.5747 -18.5747 -18.5745 -18.5745 -2.1840 -2.1840 9.9522 9.9522 10.1929 10.1929 10.2295 10.2295 10.4197 10.4197 10.6105 10.6105 10.7059 10.7060 10.8561 10.8561 k = 0.0345-0.0199 0.0282 ( 1691 PWs) bands (ev): -40.1479 -40.1479 -19.0833 -19.0833 -18.5752 -18.5752 -18.5747 -18.5747 -2.1756 -2.1756 9.8454 9.8454 10.0863 10.0863 10.1551 10.1551 10.4095 10.4095 10.6847 10.6847 10.7874 10.7874 10.8594 10.8594 k = 0.0431-0.0249 0.0352 ( 1695 PWs) bands (ev): -40.1478 -40.1478 -19.0836 -19.0836 -18.5756 -18.5756 -18.5749 -18.5749 -2.1650 -2.1650 9.7201 9.7201 9.9902 9.9902 10.0820 10.0820 10.3964 10.3964 10.7630 10.7630 10.8602 10.8602 10.8728 10.8728 k = 0.0517-0.0299 0.0422 ( 1703 PWs) bands (ev): -40.1477 -40.1477 -19.0840 -19.0840 -18.5762 -18.5762 -18.5752 -18.5752 -2.1520 -2.1520 9.5812 9.5812 9.9037 9.9037 10.0103 10.0103 10.3806 10.3806 10.8436 10.8436 10.8675 10.8675 10.9529 10.9529 k = 0.0603-0.0348 0.0493 ( 1707 PWs) bands (ev): -40.1476 -40.1476 -19.0845 -19.0845 -18.5770 -18.5770 -18.5755 -18.5755 -2.1367 -2.1367 9.4341 9.4341 9.8242 9.8242 9.9402 9.9402 10.3622 10.3622 10.8733 10.8733 10.9256 10.9256 11.0357 11.0357 k = 0.0690-0.0398 0.0563 ( 1707 PWs) bands (ev): -40.1475 -40.1475 -19.0850 -19.0850 -18.5777 -18.5777 -18.5758 -18.5758 -2.1192 -2.1192 9.2824 9.2824 9.7494 9.7494 9.8718 9.8718 10.3412 10.3412 10.8798 10.8798 11.0083 11.0083 11.1185 11.1185 k = 0.0776-0.0448 0.0633 ( 1695 PWs) bands (ev): -40.1474 -40.1474 -19.0855 -19.0855 -18.5785 -18.5785 -18.5762 -18.5762 -2.0995 -2.0995 9.1286 9.1286 9.6781 9.6781 9.8051 9.8051 10.3179 10.3179 10.8873 10.8873 11.0913 11.0913 11.2012 11.2012 k = 0.0862-0.0498 0.0704 ( 1695 PWs) bands (ev): -40.1473 -40.1473 -19.0862 -19.0862 -18.5795 -18.5795 -18.5766 -18.5766 -2.0776 -2.0776 8.9741 8.9741 9.6096 9.6096 9.7400 9.7400 10.2922 10.2922 10.8954 10.8954 11.1742 11.1742 11.2835 11.2835 k = 0.0948-0.0547 0.0774 ( 1695 PWs) bands (ev): -40.1471 -40.1471 -19.0869 -19.0869 -18.5805 -18.5805 -18.5771 -18.5771 -2.0537 -2.0537 8.8199 8.8199 9.5436 9.5436 9.6768 9.6768 10.2644 10.2644 10.9044 10.9044 11.2567 11.2567 11.3651 11.3651 k = 0.1034-0.0597 0.0845 ( 1703 PWs) bands (ev): -40.1470 -40.1470 -19.0877 -19.0877 -18.5816 -18.5816 -18.5776 -18.5776 -2.0278 -2.0278 8.6667 8.6667 9.4799 9.4799 9.6154 9.6154 10.2345 10.2345 10.9140 10.9140 11.3385 11.3385 11.4458 11.4458 k = 0.1121-0.0647 0.0915 ( 1719 PWs) bands (ev): -40.1468 -40.1468 -19.0886 -19.0886 -18.5829 -18.5829 -18.5783 -18.5783 -1.9999 -1.9999 8.5150 8.5150 9.4183 9.4183 9.5560 9.5560 10.2026 10.2026 10.9245 10.9245 11.4193 11.4193 11.5254 11.5254 k = 0.1207-0.0697 0.0985 ( 1719 PWs) bands (ev): -40.1466 -40.1466 -19.0894 -19.0894 -18.5841 -18.5841 -18.5789 -18.5789 -1.9702 -1.9702 8.3655 8.3655 9.3589 9.3589 9.4984 9.4984 10.1692 10.1692 10.9356 10.9356 11.4990 11.4990 11.6037 11.6037 k = 0.1293-0.0747 0.1056 ( 1719 PWs) bands (ev): -40.1464 -40.1464 -19.0904 -19.0904 -18.5855 -18.5855 -18.5795 -18.5795 -1.9387 -1.9387 8.2184 8.2184 9.3015 9.3015 9.4427 9.4427 10.1342 10.1342 10.9475 10.9475 11.5771 11.5771 11.6803 11.6803 k = 0.1379-0.0796 0.1126 ( 1720 PWs) bands (ev): -40.1462 -40.1462 -19.0913 -19.0913 -18.5869 -18.5869 -18.5802 -18.5802 -1.9055 -1.9055 8.0741 8.0741 9.2461 9.2461 9.3891 9.3891 10.0978 10.0978 10.9601 10.9601 11.6535 11.6535 11.7550 11.7550 k = 0.1466-0.0846 0.1197 ( 1716 PWs) bands (ev): -40.1460 -40.1460 -19.0923 -19.0923 -18.5883 -18.5883 -18.5809 -18.5809 -1.8708 -1.8708 7.9329 7.9329 9.1929 9.1929 9.3374 9.3374 10.0602 10.0602 10.9733 10.9733 11.7279 11.7279 11.8275 11.8275 k = 0.1552-0.0896 0.1267 ( 1708 PWs) bands (ev): -40.1458 -40.1458 -19.0933 -19.0933 -18.5898 -18.5898 -18.5816 -18.5816 -1.8346 -1.8346 7.7951 7.7951 9.1416 9.1416 9.2877 9.2877 10.0215 10.0215 10.9870 10.9870 11.7999 11.7999 11.8976 11.8976 k = 0.1638-0.0946 0.1337 ( 1708 PWs) bands (ev): -40.1456 -40.1456 -19.0944 -19.0944 -18.5913 -18.5913 -18.5823 -18.5823 -1.7970 -1.7970 7.6607 7.6607 9.0924 9.0924 9.2399 9.2399 9.9819 9.9819 11.0014 11.0014 11.8693 11.8693 11.9650 11.9650 k = 0.1724-0.0995 0.1408 ( 1708 PWs) bands (ev): -40.1453 -40.1453 -19.0955 -19.0955 -18.5929 -18.5929 -18.5831 -18.5831 -1.7582 -1.7582 7.5301 7.5301 9.0452 9.0452 9.1941 9.1941 9.9415 9.9415 11.0163 11.0163 11.9359 11.9359 12.0294 12.0294 k = 0.1810-0.1045 0.1478 ( 1700 PWs) bands (ev): -40.1451 -40.1451 -19.0966 -19.0966 -18.5945 -18.5945 -18.5839 -18.5839 -1.7183 -1.7183 7.4034 7.4034 9.0000 9.0000 9.1504 9.1504 9.9005 9.9005 11.0317 11.0317 11.9994 11.9994 12.0906 12.0906 k = 0.1897-0.1095 0.1549 ( 1688 PWs) bands (ev): -40.1449 -40.1449 -19.0977 -19.0977 -18.5961 -18.5961 -18.5846 -18.5846 -1.6774 -1.6774 7.2808 7.2808 8.9569 8.9569 9.1087 9.1087 9.8590 9.8590 11.0475 11.0475 12.0595 12.0595 12.1484 12.1484 k = 0.1983-0.1145 0.1619 ( 1688 PWs) bands (ev): -40.1446 -40.1446 -19.0989 -19.0989 -18.5978 -18.5978 -18.5855 -18.5855 -1.6356 -1.6356 7.1625 7.1625 8.9156 8.9156 9.0689 9.0689 9.8172 9.8172 11.0637 11.0637 12.1161 12.1161 12.2026 12.2026 k = 0.2069-0.1195 0.1689 ( 1696 PWs) bands (ev): -40.1443 -40.1443 -19.1002 -19.1002 -18.5996 -18.5996 -18.5863 -18.5863 -1.5932 -1.5932 7.0486 7.0486 8.8762 8.8762 9.0310 9.0310 9.7752 9.7752 11.0803 11.0803 12.1690 12.1690 12.2529 12.2529 k = 0.2155-0.1244 0.1760 ( 1704 PWs) bands (ev): -40.1441 -40.1441 -19.1014 -19.1014 -18.6014 -18.6014 -18.5872 -18.5872 -1.5502 -1.5502 6.9391 6.9391 8.8388 8.8388 8.9950 8.9950 9.7331 9.7331 11.0972 11.0972 12.2179 12.2179 12.2993 12.2993 k = 0.2241-0.1294 0.1830 ( 1708 PWs) bands (ev): -40.1438 -40.1438 -19.1027 -19.1027 -18.6031 -18.6031 -18.5881 -18.5881 -1.5068 -1.5068 6.8343 6.8343 8.8033 8.8033 8.9609 8.9609 9.6912 9.6912 11.1144 11.1144 12.2629 12.2629 12.3415 12.3415 k = 0.2328-0.1344 0.1900 ( 1700 PWs) bands (ev): -40.1436 -40.1436 -19.1039 -19.1039 -18.6048 -18.6048 -18.5889 -18.5889 -1.4631 -1.4631 6.7344 6.7344 8.7698 8.7698 8.9288 8.9288 9.6494 9.6494 11.1319 11.1319 12.3037 12.3037 12.3796 12.3796 k = 0.2414-0.1394 0.1971 ( 1700 PWs) bands (ev): -40.1433 -40.1433 -19.1052 -19.1052 -18.6066 -18.6066 -18.5898 -18.5898 -1.4193 -1.4193 6.6392 6.6392 8.7380 8.7380 8.8985 8.8985 9.6079 9.6079 11.1495 11.1495 12.3403 12.3403 12.4135 12.4135 k = 0.2500-0.1443 0.2041 ( 1700 PWs) bands (ev): -40.1430 -40.1430 -19.1064 -19.1064 -18.6083 -18.6083 -18.5907 -18.5907 -1.3756 -1.3756 6.5491 6.5491 8.7081 8.7081 8.8700 8.8700 9.5668 9.5668 11.1673 11.1673 12.3728 12.3728 12.4431 12.4431 k = 0.2586-0.1493 0.2112 ( 1700 PWs) bands (ev): -40.1428 -40.1428 -19.1077 -19.1077 -18.6101 -18.6101 -18.5916 -18.5916 -1.3320 -1.3320 6.4639 6.4639 8.6799 8.6799 8.8432 8.8432 9.5263 9.5263 11.1851 11.1851 12.4012 12.4012 12.4685 12.4685 k = 0.2672-0.1543 0.2182 ( 1700 PWs) bands (ev): -40.1425 -40.1425 -19.1089 -19.1089 -18.6118 -18.6118 -18.5925 -18.5925 -1.2889 -1.2889 6.3838 6.3838 8.6534 8.6534 8.8182 8.8182 9.4864 9.4864 11.2030 11.2030 12.4254 12.4254 12.4899 12.4899 k = 0.2759-0.1593 0.2252 ( 1700 PWs) bands (ev): -40.1422 -40.1422 -19.1102 -19.1102 -18.6135 -18.6135 -18.5934 -18.5934 -1.2462 -1.2462 6.3088 6.3088 8.6287 8.6287 8.7949 8.7949 9.4472 9.4472 11.2208 11.2208 12.4457 12.4457 12.5073 12.5073 k = 0.2845-0.1642 0.2323 ( 1700 PWs) bands (ev): -40.1420 -40.1420 -19.1114 -19.1114 -18.6152 -18.6152 -18.5942 -18.5942 -1.2042 -1.2042 6.2388 6.2388 8.6055 8.6055 8.7732 8.7732 9.4089 9.4089 11.2386 11.2386 12.4621 12.4621 12.5208 12.5208 k = 0.2931-0.1692 0.2393 ( 1700 PWs) bands (ev): -40.1417 -40.1417 -19.1126 -19.1126 -18.6168 -18.6168 -18.5951 -18.5951 -1.1631 -1.1631 6.1740 6.1740 8.5840 8.5840 8.7532 8.7532 9.3714 9.3714 11.2562 11.2562 12.4749 12.4749 12.5308 12.5308 k = 0.3017-0.1742 0.2464 ( 1696 PWs) bands (ev): -40.1414 -40.1414 -19.1138 -19.1138 -18.6184 -18.6184 -18.5959 -18.5959 -1.1229 -1.1229 6.1142 6.1142 8.5641 8.5641 8.7346 8.7346 9.3349 9.3349 11.2737 11.2737 12.4843 12.4843 12.5373 12.5373 k = 0.3103-0.1792 0.2534 ( 1700 PWs) bands (ev): -40.1412 -40.1412 -19.1150 -19.1150 -18.6200 -18.6200 -18.5968 -18.5968 -1.0838 -1.0838 6.0595 6.0595 8.5456 8.5456 8.7176 8.7176 9.2995 9.2995 11.2909 11.2909 12.4904 12.4904 12.5406 12.5406 k = 0.3190-0.1842 0.2604 ( 1692 PWs) bands (ev): -40.1409 -40.1409 -19.1161 -19.1161 -18.6215 -18.6215 -18.5976 -18.5976 -1.0459 -1.0459 6.0097 6.0097 8.5286 8.5286 8.7020 8.7020 9.2653 9.2653 11.3078 11.3078 12.4936 12.4936 12.5411 12.5411 k = 0.3276-0.1891 0.2675 ( 1688 PWs) bands (ev): -40.1407 -40.1407 -19.1171 -19.1171 -18.6229 -18.6229 -18.5983 -18.5983 -1.0093 -1.0093 5.9648 5.9648 8.5129 8.5129 8.6877 8.6877 9.2322 9.2322 11.3244 11.3244 12.4942 12.4942 12.5390 12.5390 k = 0.3362-0.1941 0.2745 ( 1680 PWs) bands (ev): -40.1405 -40.1405 -19.1182 -19.1182 -18.6243 -18.6243 -18.5991 -18.5991 -0.9742 -0.9742 5.9246 5.9246 8.4986 8.4986 8.6748 8.6748 9.2003 9.2003 11.3406 11.3406 12.4924 12.4924 12.5345 12.5345 k = 0.3448-0.1991 0.2816 ( 1688 PWs) bands (ev): -40.1402 -40.1402 -19.1192 -19.1192 -18.6257 -18.6257 -18.5999 -18.5999 -0.9407 -0.9407 5.8889 5.8889 8.4855 8.4855 8.6630 8.6630 9.1697 9.1697 11.3563 11.3563 12.4884 12.4884 12.5281 12.5281 k = 0.3534-0.2041 0.2886 ( 1692 PWs) bands (ev): -40.1400 -40.1400 -19.1202 -19.1202 -18.6271 -18.6271 -18.6006 -18.6006 -0.9087 -0.9087 5.8576 5.8576 8.4736 8.4736 8.6524 8.6524 9.1404 9.1404 11.3715 11.3715 12.4827 12.4827 12.5199 12.5199 k = 0.3621-0.2090 0.2956 ( 1692 PWs) bands (ev): -40.1398 -40.1398 -19.1212 -19.1212 -18.6283 -18.6283 -18.6013 -18.6013 -0.8785 -0.8785 5.8304 5.8304 8.4628 8.4628 8.6430 8.6430 9.1127 9.1127 11.3862 11.3862 12.4754 12.4754 12.5103 12.5103 k = 0.3707-0.2140 0.3027 ( 1700 PWs) bands (ev): -40.1396 -40.1396 -19.1221 -19.1221 -18.6296 -18.6296 -18.6020 -18.6020 -0.8500 -0.8500 5.8072 5.8072 8.4530 8.4530 8.6345 8.6345 9.0863 9.0863 11.4002 11.4002 12.4670 12.4670 12.4996 12.4996 k = 0.3793-0.2190 0.3097 ( 1700 PWs) bands (ev): -40.1394 -40.1394 -19.1230 -19.1230 -18.6307 -18.6307 -18.6026 -18.6026 -0.8233 -0.8233 5.7877 5.7877 8.4443 8.4443 8.6270 8.6270 9.0616 9.0616 11.4136 11.4136 12.4576 12.4576 12.4881 12.4881 k = 0.3879-0.2240 0.3167 ( 1700 PWs) bands (ev): -40.1392 -40.1392 -19.1238 -19.1238 -18.6318 -18.6318 -18.6032 -18.6032 -0.7985 -0.7985 5.7716 5.7716 8.4366 8.4366 8.6204 8.6204 9.0383 9.0383 11.4263 11.4263 12.4476 12.4476 12.4761 12.4761 k = 0.3966-0.2289 0.3238 ( 1700 PWs) bands (ev): -40.1391 -40.1391 -19.1246 -19.1246 -18.6328 -18.6328 -18.6038 -18.6038 -0.7755 -0.7755 5.7585 5.7585 8.4297 8.4297 8.6146 8.6146 9.0166 9.0166 11.4382 11.4382 12.4372 12.4372 12.4638 12.4638 k = 0.4052-0.2339 0.3308 ( 1700 PWs) bands (ev): -40.1389 -40.1389 -19.1253 -19.1253 -18.6337 -18.6337 -18.6043 -18.6043 -0.7544 -0.7544 5.7482 5.7482 8.4236 8.4236 8.6096 8.6096 8.9966 8.9966 11.4494 11.4494 12.4266 12.4266 12.4515 12.4515 k = 0.4138-0.2389 0.3379 ( 1708 PWs) bands (ev): -40.1388 -40.1388 -19.1260 -19.1260 -18.6346 -18.6346 -18.6048 -18.6048 -0.7353 -0.7353 5.7404 5.7404 8.4182 8.4182 8.6052 8.6052 8.9782 8.9782 11.4597 11.4597 12.4162 12.4162 12.4394 12.4394 k = 0.4224-0.2439 0.3449 ( 1708 PWs) bands (ev): -40.1386 -40.1386 -19.1266 -19.1266 -18.6354 -18.6354 -18.6053 -18.6053 -0.7180 -0.7180 5.7346 5.7346 8.4136 8.4136 8.6015 8.6015 8.9614 8.9614 11.4692 11.4692 12.4060 12.4060 12.4278 12.4278 k = 0.4310-0.2489 0.3519 ( 1700 PWs) bands (ev): -40.1385 -40.1385 -19.1271 -19.1271 -18.6360 -18.6360 -18.6056 -18.6056 -0.7025 -0.7025 5.7307 5.7307 8.4096 8.4096 8.5983 8.5983 8.9464 8.9464 11.4777 11.4777 12.3964 12.3964 12.4168 12.4168 k = 0.4397-0.2538 0.3590 ( 1700 PWs) bands (ev): -40.1384 -40.1384 -19.1275 -19.1275 -18.6367 -18.6367 -18.6060 -18.6060 -0.6889 -0.6889 5.7280 5.7280 8.4062 8.4062 8.5957 8.5957 8.9331 8.9331 11.4854 11.4854 12.3875 12.3875 12.4067 12.4067 k = 0.4483-0.2588 0.3660 ( 1704 PWs) bands (ev): -40.1383 -40.1383 -19.1280 -19.1280 -18.6372 -18.6372 -18.6063 -18.6063 -0.6772 -0.6772 5.7265 5.7265 8.4034 8.4034 8.5935 8.5935 8.9214 8.9214 11.4920 11.4920 12.3794 12.3794 12.3976 12.3976 k = 0.4569-0.2638 0.3731 ( 1704 PWs) bands (ev): -40.1382 -40.1382 -19.1283 -19.1283 -18.6377 -18.6377 -18.6066 -18.6066 -0.6674 -0.6674 5.7257 5.7257 8.4010 8.4010 8.5917 8.5917 8.9116 8.9116 11.4977 11.4977 12.3723 12.3723 12.3897 12.3897 k = 0.4655-0.2688 0.3801 ( 1704 PWs) bands (ev): -40.1382 -40.1382 -19.1286 -19.1286 -18.6380 -18.6380 -18.6068 -18.6068 -0.6593 -0.6593 5.7255 5.7255 8.3992 8.3992 8.5903 8.5903 8.9035 8.9035 11.5024 11.5024 12.3663 12.3663 12.3830 12.3830 k = 0.4741-0.2737 0.3871 ( 1704 PWs) bands (ev): -40.1381 -40.1381 -19.1288 -19.1288 -18.6383 -18.6383 -18.6070 -18.6070 -0.6531 -0.6531 5.7256 5.7256 8.3978 8.3978 8.5893 8.5893 8.8973 8.8973 11.5061 11.5061 12.3616 12.3616 12.3777 12.3777 k = 0.4828-0.2787 0.3942 ( 1704 PWs) bands (ev): -40.1381 -40.1381 -19.1290 -19.1290 -18.6385 -18.6385 -18.6071 -18.6071 -0.6486 -0.6486 5.7258 5.7258 8.3968 8.3968 8.5886 8.5886 8.8928 8.8928 11.5087 11.5087 12.3581 12.3581 12.3738 12.3738 k = 0.4914-0.2837 0.4012 ( 1700 PWs) bands (ev): -40.1381 -40.1381 -19.1291 -19.1291 -18.6387 -18.6387 -18.6071 -18.6071 -0.6460 -0.6460 5.7259 5.7259 8.3962 8.3962 8.5882 8.5882 8.8901 8.8901 11.5103 11.5103 12.3560 12.3560 12.3715 12.3715 k = 0.5000-0.2887 0.4082 ( 1692 PWs) bands (ev): -40.1380 -40.1380 -19.1291 -19.1291 -18.6387 -18.6387 -18.6071 -18.6071 -0.6451 -0.6451 5.7260 5.7260 8.3960 8.3960 8.5880 8.5880 8.8893 8.8893 11.5108 11.5108 12.3553 12.3553 12.3707 12.3707 k = 0.5000-0.2887 0.4082 ( 1692 PWs) bands (ev): -40.1380 -40.1380 -19.1291 -19.1291 -18.6387 -18.6387 -18.6071 -18.6071 -0.6451 -0.6451 5.7260 5.7260 8.3960 8.3960 8.5880 8.5880 8.8893 8.8893 11.5108 11.5108 12.3553 12.3553 12.3707 12.3707 k = 0.5000-0.2787 0.4153 ( 1696 PWs) bands (ev): -40.1380 -40.1380 -19.1291 -19.1291 -18.6387 -18.6387 -18.6072 -18.6072 -0.6446 -0.6446 5.7268 5.7268 8.3822 8.3822 8.5690 8.5690 8.9170 8.9170 11.5153 11.5153 12.3552 12.3552 12.3706 12.3706 k = 0.5000-0.2688 0.4223 ( 1704 PWs) bands (ev): -40.1380 -40.1380 -19.1291 -19.1291 -18.6387 -18.6387 -18.6073 -18.6073 -0.6429 -0.6429 5.7291 5.7291 8.3419 8.3419 8.5270 8.5270 8.9842 8.9842 11.5284 11.5284 12.3547 12.3547 12.3701 12.3701 k = 0.5000-0.2588 0.4294 ( 1696 PWs) bands (ev): -40.1380 -40.1380 -19.1291 -19.1291 -18.6386 -18.6386 -18.6073 -18.6073 -0.6402 -0.6402 5.7329 5.7329 8.2803 8.2803 8.4779 8.4779 9.0707 9.0707 11.5494 11.5494 12.3538 12.3538 12.3694 12.3694 k = 0.5000-0.2489 0.4364 ( 1692 PWs) bands (ev): -40.1380 -40.1380 -19.1291 -19.1291 -18.6385 -18.6385 -18.6074 -18.6074 -0.6364 -0.6364 5.7383 5.7383 8.2051 8.2051 8.4248 8.4248 9.1664 9.1664 11.5772 11.5772 12.3523 12.3523 12.3686 12.3686 k = 0.5000-0.2389 0.4434 ( 1692 PWs) bands (ev): -40.1380 -40.1380 -19.1291 -19.1291 -18.6383 -18.6383 -18.6076 -18.6076 -0.6316 -0.6316 5.7452 5.7452 8.1227 8.1227 8.3665 8.3665 9.2674 9.2674 11.6106 11.6106 12.3502 12.3502 12.3677 12.3677 k = 0.5000-0.2289 0.4505 ( 1690 PWs) bands (ev): -40.1380 -40.1380 -19.1290 -19.1290 -18.6382 -18.6382 -18.6078 -18.6078 -0.6259 -0.6259 5.7538 5.7538 8.0370 8.0370 8.3026 8.3026 9.3718 9.3718 11.6480 11.6480 12.3471 12.3471 12.3669 12.3669 k = 0.5000-0.2190 0.4575 ( 1690 PWs) bands (ev): -40.1380 -40.1380 -19.1290 -19.1290 -18.6380 -18.6380 -18.6081 -18.6081 -0.6192 -0.6192 5.7638 5.7638 7.9500 7.9500 8.2334 8.2334 9.4783 9.4783 11.6881 11.6881 12.3430 12.3430 12.3663 12.3663 k = 0.5000-0.2090 0.4646 ( 1690 PWs) bands (ev): -40.1380 -40.1380 -19.1290 -19.1290 -18.6378 -18.6378 -18.6084 -18.6084 -0.6118 -0.6118 5.7754 5.7754 7.8629 7.8629 8.1598 8.1598 9.5865 9.5865 11.7297 11.7297 12.3376 12.3376 12.3658 12.3658 k = 0.5000-0.1991 0.4716 ( 1694 PWs) bands (ev): -40.1380 -40.1380 -19.1290 -19.1290 -18.6375 -18.6375 -18.6087 -18.6087 -0.6035 -0.6035 5.7886 5.7886 7.7764 7.7764 8.0829 8.0829 9.6957 9.6957 11.7716 11.7716 12.3310 12.3310 12.3654 12.3654 k = 0.5000-0.1891 0.4786 ( 1694 PWs) bands (ev): -40.1380 -40.1380 -19.1290 -19.1290 -18.6373 -18.6373 -18.6091 -18.6091 -0.5946 -0.5946 5.8034 5.8034 7.6909 7.6909 8.0036 8.0036 9.8056 9.8056 11.8131 11.8131 12.3229 12.3229 12.3652 12.3652 k = 0.5000-0.1792 0.4857 ( 1694 PWs) bands (ev): -40.1380 -40.1380 -19.1290 -19.1290 -18.6370 -18.6370 -18.6095 -18.6095 -0.5851 -0.5851 5.8198 5.8198 7.6067 7.6067 7.9231 7.9231 9.9160 9.9160 11.8534 11.8534 12.3132 12.3132 12.3651 12.3651 k = 0.5000-0.1692 0.4927 ( 1690 PWs) bands (ev): -40.1380 -40.1380 -19.1290 -19.1290 -18.6367 -18.6367 -18.6099 -18.6099 -0.5751 -0.5751 5.8378 5.8378 7.5242 7.5242 7.8424 7.8424 10.0265 10.0265 11.8922 11.8922 12.3019 12.3019 12.3650 12.3650 k = 0.5000-0.1593 0.4998 ( 1690 PWs) bands (ev): -40.1380 -40.1380 -19.1290 -19.1290 -18.6363 -18.6363 -18.6103 -18.6103 -0.5648 -0.5648 5.8574 5.8574 7.4432 7.4432 7.7622 7.7622 10.1369 10.1369 11.9291 11.9291 12.2886 12.2886 12.3650 12.3650 k = 0.5000-0.1493 0.5068 ( 1694 PWs) bands (ev): -40.1380 -40.1380 -19.1290 -19.1290 -18.6360 -18.6360 -18.6108 -18.6108 -0.5542 -0.5542 5.8787 5.8787 7.3639 7.3639 7.6834 7.6834 10.2468 10.2468 11.9640 11.9640 12.2733 12.2733 12.3650 12.3650 k = 0.5000-0.1394 0.5138 ( 1694 PWs) bands (ev): -40.1380 -40.1380 -19.1290 -19.1290 -18.6356 -18.6356 -18.6113 -18.6113 -0.5435 -0.5435 5.9016 5.9016 7.2865 7.2865 7.6067 7.6067 10.3560 10.3560 11.9969 11.9969 12.2558 12.2558 12.3651 12.3651 k = 0.5000-0.1294 0.5209 ( 1686 PWs) bands (ev): -40.1380 -40.1380 -19.1289 -19.1289 -18.6352 -18.6352 -18.6117 -18.6117 -0.5327 -0.5327 5.9262 5.9262 7.2113 7.2113 7.5327 7.5327 10.4643 10.4643 12.0277 12.0277 12.2357 12.2357 12.3651 12.3651 k = 0.5000-0.1195 0.5279 ( 1686 PWs) bands (ev): -40.1380 -40.1380 -19.1289 -19.1289 -18.6348 -18.6348 -18.6122 -18.6122 -0.5221 -0.5221 5.9524 5.9524 7.1378 7.1378 7.4620 7.4620 10.5714 10.5714 12.0564 12.0564 12.2131 12.2131 12.3652 12.3652 k = 0.5000-0.1095 0.5349 ( 1688 PWs) bands (ev): -40.1380 -40.1380 -19.1289 -19.1289 -18.6345 -18.6345 -18.6128 -18.6128 -0.5118 -0.5118 5.9803 5.9803 7.0664 7.0664 7.3951 7.3951 10.6770 10.6770 12.0832 12.0832 12.1875 12.1875 12.3653 12.3653 k = 0.5000-0.0995 0.5420 ( 1688 PWs) bands (ev): -40.1380 -40.1380 -19.1289 -19.1289 -18.6341 -18.6341 -18.6133 -18.6133 -0.5018 -0.5018 6.0100 6.0100 6.9970 6.9970 7.3325 7.3325 10.7807 10.7807 12.1078 12.1078 12.1590 12.1590 12.3654 12.3654 k = 0.5000-0.0896 0.5490 ( 1688 PWs) bands (ev): -40.1380 -40.1380 -19.1289 -19.1289 -18.6337 -18.6337 -18.6137 -18.6137 -0.4923 -0.4923 6.0413 6.0413 6.9297 6.9297 7.2745 7.2745 10.8825 10.8825 12.1248 12.1248 12.1328 12.1328 12.3655 12.3655 k = 0.5000-0.0796 0.5561 ( 1682 PWs) bands (ev): -40.1380 -40.1380 -19.1289 -19.1289 -18.6333 -18.6333 -18.6142 -18.6142 -0.4834 -0.4834 6.0743 6.0743 6.8645 6.8645 7.2217 7.2217 10.9819 10.9819 12.0911 12.0911 12.1519 12.1519 12.3655 12.3655 k = 0.5000-0.0697 0.5631 ( 1686 PWs) bands (ev): -40.1380 -40.1380 -19.1289 -19.1289 -18.6329 -18.6329 -18.6147 -18.6147 -0.4753 -0.4753 6.1090 6.1090 6.8014 6.8014 7.1742 7.1742 11.0786 11.0786 12.0520 12.0520 12.1706 12.1706 12.3656 12.3656 k = 0.5000-0.0597 0.5701 ( 1688 PWs) bands (ev): -40.1380 -40.1380 -19.1289 -19.1289 -18.6325 -18.6325 -18.6151 -18.6151 -0.4681 -0.4681 6.1453 6.1453 6.7404 6.7404 7.1323 7.1323 11.1725 11.1725 12.0091 12.0091 12.1873 12.1873 12.3657 12.3657 k = 0.5000-0.0498 0.5772 ( 1688 PWs) bands (ev): -40.1380 -40.1380 -19.1289 -19.1289 -18.6322 -18.6322 -18.6155 -18.6155 -0.4617 -0.4617 6.1833 6.1833 6.6817 6.6817 7.0965 7.0965 11.2632 11.2632 11.9622 11.9622 12.2018 12.2018 12.3657 12.3657 k = 0.5000-0.0398 0.5842 ( 1682 PWs) bands (ev): -40.1380 -40.1380 -19.1289 -19.1289 -18.6320 -18.6320 -18.6158 -18.6158 -0.4564 -0.4564 6.2226 6.2226 6.6253 6.6253 7.0670 7.0670 11.3506 11.3506 11.9112 11.9112 12.2139 12.2139 12.3657 12.3657 k = 0.5000-0.0299 0.5913 ( 1694 PWs) bands (ev): -40.1380 -40.1380 -19.1289 -19.1289 -18.6318 -18.6318 -18.6161 -18.6161 -0.4523 -0.4523 6.2631 6.2631 6.5716 6.5716 7.0437 7.0437 11.4342 11.4342 11.8562 11.8562 12.2236 12.2236 12.3657 12.3657 k = 0.5000-0.0199 0.5983 ( 1694 PWs) bands (ev): -40.1380 -40.1380 -19.1289 -19.1289 -18.6316 -18.6316 -18.6163 -18.6163 -0.4492 -0.4492 6.3038 6.3038 6.5214 6.5214 7.0271 7.0271 11.5139 11.5139 11.7971 11.7971 12.2306 12.2306 12.3657 12.3657 k = 0.5000-0.0100 0.6053 ( 1708 PWs) bands (ev): -40.1380 -40.1380 -19.1290 -19.1290 -18.6316 -18.6316 -18.6165 -18.6165 -0.4474 -0.4474 6.3413 6.3413 6.4782 6.4782 7.0169 7.0169 11.5887 11.5887 11.7347 11.7347 12.2348 12.2348 12.3657 12.3657 k = 0.5000-0.0000 0.6124 ( 1708 PWs) bands (ev): -40.1380 -40.1380 -19.1290 -19.1290 -18.6315 -18.6315 -18.6166 -18.6166 -0.4468 -0.4468 6.3609 6.3609 6.4567 6.4567 7.0136 7.0136 11.6434 11.6434 11.6841 11.6841 12.2362 12.2362 12.3657 12.3657 k = 0.5000-0.0000 0.6124 ( 1708 PWs) bands (ev): -40.1380 -40.1380 -19.1290 -19.1290 -18.6315 -18.6315 -18.6166 -18.6166 -0.4468 -0.4468 6.3609 6.3609 6.4567 6.4567 7.0136 7.0136 11.6434 11.6434 11.6841 11.6841 12.2362 12.2362 12.3657 12.3657 k = 0.4940 0.0103 0.6124 ( 1708 PWs) bands (ev): -40.1381 -40.1381 -19.1290 -19.1290 -18.6316 -18.6316 -18.6165 -18.6165 -0.4471 -0.4471 6.3499 6.3499 6.4645 6.4645 7.0190 7.0190 11.6088 11.6088 11.7150 11.7150 12.2386 12.2386 12.3661 12.3661 k = 0.4881 0.0206 0.6124 ( 1698 PWs) bands (ev): -40.1381 -40.1381 -19.1289 -19.1289 -18.6316 -18.6316 -18.6163 -18.6163 -0.4481 -0.4481 6.3272 6.3272 6.4773 6.4773 7.0359 7.0359 11.5550 11.5550 11.7578 11.7578 12.2459 12.2459 12.3673 12.3673 k = 0.4821 0.0309 0.6124 ( 1688 PWs) bands (ev): -40.1381 -40.1381 -19.1288 -19.1288 -18.6317 -18.6317 -18.6160 -18.6160 -0.4495 -0.4495 6.3014 6.3014 6.4858 6.4858 7.0645 7.0645 11.4956 11.4956 11.7994 11.7994 12.2585 12.2585 12.3693 12.3693 k = 0.4762 0.0412 0.6124 ( 1687 PWs) bands (ev): -40.1381 -40.1381 -19.1288 -19.1288 -18.6319 -18.6319 -18.6157 -18.6157 -0.4514 -0.4514 6.2753 6.2753 6.4879 6.4879 7.1037 7.1037 11.4324 11.4324 11.8386 11.8386 12.2762 12.2762 12.3721 12.3721 k = 0.4702 0.0515 0.6124 ( 1687 PWs) bands (ev): -40.1381 -40.1381 -19.1288 -19.1288 -18.6322 -18.6322 -18.6153 -18.6153 -0.4537 -0.4537 6.2499 6.2499 6.4841 6.4841 7.1517 7.1517 11.3662 11.3662 11.8751 11.8751 12.2987 12.2987 12.3758 12.3758 k = 0.4643 0.0619 0.6124 ( 1689 PWs) bands (ev): -40.1381 -40.1381 -19.1287 -19.1287 -18.6325 -18.6325 -18.6149 -18.6149 -0.4563 -0.4563 6.2256 6.2256 6.4759 6.4759 7.2063 7.2063 11.2980 11.2980 11.9089 11.9089 12.3254 12.3254 12.3804 12.3804 k = 0.4583 0.0722 0.6124 ( 1688 PWs) bands (ev): -40.1381 -40.1381 -19.1287 -19.1287 -18.6328 -18.6328 -18.6144 -18.6144 -0.4591 -0.4591 6.2027 6.2027 6.4645 6.4645 7.2658 7.2658 11.2287 11.2287 11.9398 11.9398 12.3559 12.3559 12.3858 12.3858 k = 0.4524 0.0825 0.6124 ( 1690 PWs) bands (ev): -40.1381 -40.1381 -19.1287 -19.1287 -18.6331 -18.6331 -18.6139 -18.6139 -0.4620 -0.4620 6.1813 6.1813 6.4513 6.4513 7.3284 7.3284 11.1588 11.1588 11.9677 11.9677 12.3876 12.3876 12.3939 12.3939 k = 0.4464 0.0928 0.6124 ( 1690 PWs) bands (ev): -40.1381 -40.1381 -19.1286 -19.1286 -18.6334 -18.6334 -18.6134 -18.6134 -0.4651 -0.4651 6.1613 6.1613 6.4370 6.4370 7.3926 7.3926 11.0893 11.0893 11.9928 11.9928 12.3978 12.3978 12.4264 12.4264 k = 0.4405 0.1031 0.6124 ( 1692 PWs) bands (ev): -40.1382 -40.1382 -19.1286 -19.1286 -18.6337 -18.6337 -18.6129 -18.6129 -0.4681 -0.4681 6.1428 6.1428 6.4225 6.4225 7.4571 7.4571 11.0207 11.0207 12.0151 12.0151 12.4052 12.4052 12.4638 12.4638 k = 0.4345 0.1134 0.6124 ( 1695 PWs) bands (ev): -40.1382 -40.1382 -19.1285 -19.1285 -18.6340 -18.6340 -18.6125 -18.6125 -0.4711 -0.4711 6.1259 6.1259 6.4081 6.4081 7.5210 7.5210 10.9540 10.9540 12.0346 12.0346 12.4127 12.4127 12.5018 12.5019 k = 0.4286 0.1237 0.6124 ( 1695 PWs) bands (ev): -40.1382 -40.1382 -19.1285 -19.1285 -18.6343 -18.6343 -18.6120 -18.6120 -0.4739 -0.4739 6.1106 6.1106 6.3943 6.3943 7.5831 7.5831 10.8898 10.8898 12.0516 12.0516 12.4204 12.4204 12.5392 12.5392 k = 0.4226 0.1340 0.6124 ( 1686 PWs) bands (ev): -40.1382 -40.1382 -19.1284 -19.1284 -18.6345 -18.6345 -18.6116 -18.6116 -0.4766 -0.4766 6.0969 6.0969 6.3815 6.3815 7.6425 7.6425 10.8290 10.8290 12.0661 12.0661 12.4281 12.4281 12.5745 12.5745 k = 0.4167 0.1443 0.6124 ( 1682 PWs) bands (ev): -40.1382 -40.1382 -19.1284 -19.1284 -18.6348 -18.6348 -18.6111 -18.6111 -0.4791 -0.4791 6.0848 6.0848 6.3698 6.3698 7.6982 7.6982 10.7724 10.7724 12.0784 12.0784 12.4354 12.4354 12.6065 12.6065 k = 0.4107 0.1546 0.6124 ( 1688 PWs) bands (ev): -40.1382 -40.1382 -19.1284 -19.1284 -18.6350 -18.6350 -18.6108 -18.6108 -0.4813 -0.4813 6.0743 6.0743 6.3593 6.3593 7.7491 7.7491 10.7208 10.7208 12.0886 12.0886 12.4423 12.4423 12.6340 12.6340 k = 0.4048 0.1650 0.6124 ( 1688 PWs) bands (ev): -40.1382 -40.1382 -19.1283 -19.1283 -18.6352 -18.6352 -18.6105 -18.6105 -0.4833 -0.4833 6.0654 6.0654 6.3502 6.3502 7.7943 7.7943 10.6751 10.6751 12.0970 12.0970 12.4485 12.4485 12.6564 12.6564 k = 0.3988 0.1753 0.6124 ( 1684 PWs) bands (ev): -40.1382 -40.1382 -19.1283 -19.1283 -18.6353 -18.6353 -18.6102 -18.6102 -0.4849 -0.4849 6.0581 6.0581 6.3427 6.3427 7.8329 7.8329 10.6363 10.6363 12.1036 12.1036 12.4538 12.4538 12.6737 12.6737 k = 0.3929 0.1856 0.6124 ( 1683 PWs) bands (ev): -40.1383 -40.1383 -19.1283 -19.1283 -18.6354 -18.6354 -18.6100 -18.6100 -0.4862 -0.4862 6.0524 6.0524 6.3368 6.3368 7.8639 7.8639 10.6051 10.6051 12.1086 12.1086 12.4580 12.4580 12.6864 12.6864 k = 0.3869 0.1959 0.6124 ( 1684 PWs) bands (ev): -40.1383 -40.1383 -19.1283 -19.1283 -18.6355 -18.6355 -18.6099 -18.6099 -0.4871 -0.4871 6.0484 6.0484 6.3325 6.3325 7.8867 7.8867 10.5823 10.5823 12.1120 12.1120 12.4612 12.4612 12.6948 12.6948 k = 0.3810 0.2062 0.6124 ( 1682 PWs) bands (ev): -40.1383 -40.1383 -19.1282 -19.1282 -18.6356 -18.6356 -18.6097 -18.6097 -0.4877 -0.4877 6.0459 6.0459 6.3299 6.3299 7.9007 7.9007 10.5683 10.5683 12.1141 12.1141 12.4631 12.4631 12.6997 12.6997 k = 0.3750 0.2165 0.6124 ( 1682 PWs) bands (ev): -40.1383 -40.1383 -19.1282 -19.1282 -18.6356 -18.6356 -18.6097 -18.6097 -0.4879 -0.4879 6.0451 6.0451 6.3291 6.3291 7.9054 7.9054 10.5636 10.5636 12.1148 12.1148 12.4637 12.4637 12.7013 12.7013 k = 0.3750 0.2165 0.6124 ( 1682 PWs) bands (ev): -40.1383 -40.1383 -19.1282 -19.1282 -18.6356 -18.6356 -18.6097 -18.6097 -0.4879 -0.4879 6.0451 6.0451 6.3291 6.3291 7.9054 7.9054 10.5636 10.5636 12.1148 12.1148 12.4637 12.4637 12.7013 12.7013 k = 0.3689 0.2130 0.6023 ( 1682 PWs) bands (ev): -40.1383 -40.1383 -19.1281 -19.1281 -18.6355 -18.6355 -18.6095 -18.6095 -0.4803 -0.4803 6.0718 6.0718 6.2421 6.2421 7.8725 7.8725 10.6534 10.6534 12.0901 12.0901 12.4715 12.4715 12.6800 12.6800 k = 0.3627 0.2094 0.5923 ( 1684 PWs) bands (ev): -40.1384 -40.1384 -19.1279 -19.1279 -18.6355 -18.6355 -18.6091 -18.6091 -0.4739 -0.4739 6.0812 6.0812 6.1788 6.1788 7.8412 7.8412 10.7439 10.7439 12.0643 12.0643 12.4792 12.4792 12.6576 12.6576 k = 0.3566 0.2059 0.5823 ( 1692 PWs) bands (ev): -40.1384 -40.1384 -19.1278 -19.1278 -18.6355 -18.6355 -18.6088 -18.6088 -0.4690 -0.4690 6.0362 6.0362 6.1765 6.1765 7.8116 7.8116 10.8352 10.8352 12.0375 12.0375 12.4866 12.4866 12.6344 12.6344 k = 0.3504 0.2023 0.5722 ( 1692 PWs) bands (ev): -40.1385 -40.1385 -19.1276 -19.1276 -18.6355 -18.6355 -18.6083 -18.6083 -0.4657 -0.4657 5.9672 5.9672 6.2055 6.2055 7.7839 7.7839 10.9271 10.9271 12.0096 12.0096 12.4937 12.4937 12.6103 12.6103 k = 0.3443 0.1988 0.5622 ( 1700 PWs) bands (ev): -40.1385 -40.1385 -19.1274 -19.1274 -18.6355 -18.6355 -18.6078 -18.6078 -0.4643 -0.4643 5.8982 5.8982 6.2418 6.2418 7.7579 7.7579 11.0194 11.0194 11.9807 11.9807 12.5003 12.5003 12.5855 12.5855 k = 0.3381 0.1952 0.5521 ( 1700 PWs) bands (ev): -40.1386 -40.1386 -19.1271 -19.1271 -18.6354 -18.6354 -18.6072 -18.6072 -0.4648 -0.4648 5.8337 5.8337 6.2813 6.2813 7.7342 7.7342 11.1117 11.1117 11.9509 11.9509 12.5062 12.5062 12.5602 12.5602 k = 0.3320 0.1917 0.5421 ( 1700 PWs) bands (ev): -40.1387 -40.1387 -19.1268 -19.1268 -18.6353 -18.6353 -18.6065 -18.6065 -0.4675 -0.4675 5.7749 5.7749 6.3231 6.3231 7.7127 7.7127 11.2039 11.2039 11.9201 11.9201 12.5101 12.5101 12.5356 12.5356 k = 0.3258 0.1881 0.5321 ( 1700 PWs) bands (ev): -40.1388 -40.1388 -19.1265 -19.1265 -18.6352 -18.6352 -18.6058 -18.6058 -0.4726 -0.4726 5.7224 5.7224 6.3669 6.3669 7.6934 7.6934 11.2954 11.2954 11.8884 11.8884 12.5011 12.5011 12.5225 12.5225 k = 0.3197 0.1846 0.5220 ( 1692 PWs) bands (ev): -40.1389 -40.1389 -19.1261 -19.1261 -18.6350 -18.6350 -18.6050 -18.6050 -0.4802 -0.4802 5.6764 5.6764 6.4125 6.4125 7.6764 7.6764 11.3858 11.3858 11.8559 11.8559 12.4762 12.4762 12.5242 12.5242 k = 0.3135 0.1810 0.5120 ( 1692 PWs) bands (ev): -40.1390 -40.1390 -19.1257 -19.1257 -18.6348 -18.6348 -18.6042 -18.6042 -0.4904 -0.4904 5.6374 5.6374 6.4598 6.4598 7.6618 7.6618 11.4746 11.4746 11.8226 11.8226 12.4490 12.4490 12.5269 12.5269 k = 0.3074 0.1775 0.5019 ( 1692 PWs) bands (ev): -40.1391 -40.1391 -19.1252 -19.1252 -18.6346 -18.6346 -18.6034 -18.6034 -0.5034 -0.5034 5.6054 5.6054 6.5087 6.5087 7.6497 7.6497 11.5608 11.5608 11.7885 11.7885 12.4215 12.4215 12.5289 12.5289 k = 0.3012 0.1739 0.4919 ( 1696 PWs) bands (ev): -40.1392 -40.1392 -19.1248 -19.1248 -18.6343 -18.6343 -18.6025 -18.6025 -0.5192 -0.5192 5.5807 5.5807 6.5594 6.5594 7.6400 7.6400 11.6437 11.6437 11.7538 11.7538 12.3941 12.3941 12.5299 12.5299 k = 0.2951 0.1704 0.4819 ( 1696 PWs) bands (ev): -40.1393 -40.1393 -19.1242 -19.1242 -18.6340 -18.6340 -18.6016 -18.6016 -0.5378 -0.5378 5.5633 5.5633 6.6116 6.6116 7.6329 7.6329 11.7168 11.7168 11.7237 11.7237 12.3675 12.3675 12.5296 12.5296 k = 0.2889 0.1668 0.4718 ( 1704 PWs) bands (ev): -40.1395 -40.1395 -19.1237 -19.1237 -18.6336 -18.6336 -18.6008 -18.6008 -0.5593 -0.5593 5.5533 5.5533 6.6654 6.6654 7.6284 7.6284 11.6822 11.6822 11.7947 11.7947 12.3425 12.3425 12.5280 12.5280 k = 0.2828 0.1633 0.4618 ( 1708 PWs) bands (ev): -40.1396 -40.1396 -19.1231 -19.1231 -18.6331 -18.6331 -18.5999 -18.5999 -0.5837 -0.5837 5.5508 5.5508 6.7209 6.7209 7.6266 7.6266 11.6456 11.6456 11.8590 11.8590 12.3204 12.3204 12.5249 12.5249 k = 0.2766 0.1597 0.4518 ( 1700 PWs) bands (ev): -40.1398 -40.1398 -19.1224 -19.1224 -18.6325 -18.6325 -18.5989 -18.5989 -0.6108 -0.6108 5.5558 5.5558 6.7780 6.7780 7.6276 7.6276 11.6086 11.6086 11.9126 11.9126 12.3032 12.3032 12.5201 12.5201 k = 0.2705 0.1562 0.4417 ( 1698 PWs) bands (ev): -40.1399 -40.1399 -19.1217 -19.1217 -18.6318 -18.6318 -18.5980 -18.5980 -0.6407 -0.6407 5.5681 5.5681 6.8366 6.8366 7.6313 7.6313 11.5712 11.5712 11.9521 11.9521 12.2933 12.2933 12.5136 12.5136 k = 0.2643 0.1526 0.4317 ( 1690 PWs) bands (ev): -40.1401 -40.1401 -19.1209 -19.1209 -18.6311 -18.6311 -18.5970 -18.5970 -0.6733 -0.6733 5.5878 5.5878 6.8968 6.8968 7.6380 7.6380 11.5334 11.5334 11.9746 11.9746 12.2928 12.2928 12.5053 12.5053 k = 0.2582 0.1491 0.4216 ( 1694 PWs) bands (ev): -40.1403 -40.1403 -19.1202 -19.1202 -18.6303 -18.6303 -18.5961 -18.5961 -0.7084 -0.7084 5.6148 5.6148 6.9584 6.9584 7.6473 7.6473 11.4953 11.4953 11.9797 11.9797 12.3013 12.3013 12.4951 12.4951 k = 0.2520 0.1455 0.4116 ( 1696 PWs) bands (ev): -40.1405 -40.1405 -19.1194 -19.1194 -18.6294 -18.6294 -18.5951 -18.5951 -0.7458 -0.7458 5.6488 5.6488 7.0216 7.0216 7.6595 7.6595 11.4571 11.4571 11.9704 11.9704 12.3154 12.3154 12.4830 12.4830 k = 0.2459 0.1420 0.4016 ( 1696 PWs) bands (ev): -40.1407 -40.1407 -19.1185 -19.1185 -18.6284 -18.6284 -18.5942 -18.5942 -0.7855 -0.7855 5.6898 5.6898 7.0863 7.0863 7.6746 7.6746 11.4186 11.4186 11.9508 11.9508 12.3304 12.3304 12.4689 12.4689 k = 0.2398 0.1384 0.3915 ( 1692 PWs) bands (ev): -40.1409 -40.1409 -19.1175 -19.1175 -18.6274 -18.6274 -18.5932 -18.5932 -0.8272 -0.8272 5.7377 5.7377 7.1524 7.1524 7.6926 7.6926 11.3801 11.3801 11.9242 11.9242 12.3427 12.3427 12.4528 12.4528 k = 0.2336 0.1349 0.3815 ( 1692 PWs) bands (ev): -40.1411 -40.1411 -19.1166 -19.1166 -18.6262 -18.6262 -18.5923 -18.5923 -0.8707 -0.8707 5.7921 5.7921 7.2200 7.2200 7.7136 7.7136 11.3416 11.3416 11.8931 11.8931 12.3499 12.3499 12.4347 12.4347 k = 0.2275 0.1313 0.3714 ( 1688 PWs) bands (ev): -40.1413 -40.1413 -19.1156 -19.1156 -18.6250 -18.6250 -18.5914 -18.5914 -0.9158 -0.9158 5.8529 5.8529 7.2889 7.2889 7.7376 7.7376 11.3032 11.3032 11.8588 11.8588 12.3506 12.3506 12.4149 12.4149 k = 0.2213 0.1278 0.3614 ( 1692 PWs) bands (ev): -40.1415 -40.1415 -19.1145 -19.1145 -18.6237 -18.6237 -18.5906 -18.5906 -0.9624 -0.9624 5.9200 5.9200 7.3591 7.3591 7.7645 7.7645 11.2648 11.2648 11.8221 11.8221 12.3443 12.3443 12.3935 12.3935 k = 0.2152 0.1242 0.3514 ( 1692 PWs) bands (ev): -40.1417 -40.1417 -19.1135 -19.1135 -18.6224 -18.6224 -18.5897 -18.5897 -1.0102 -1.0102 5.9930 5.9930 7.4306 7.4306 7.7946 7.7946 11.2267 11.2267 11.7837 11.7837 12.3309 12.3309 12.3707 12.3707 k = 0.2090 0.1207 0.3413 ( 1692 PWs) bands (ev): -40.1420 -40.1420 -19.1124 -19.1124 -18.6209 -18.6209 -18.5888 -18.5888 -1.0589 -1.0589 6.0718 6.0718 7.5032 7.5032 7.8277 7.8277 11.1888 11.1888 11.7438 11.7438 12.3109 12.3109 12.3463 12.3463 k = 0.2029 0.1171 0.3313 ( 1692 PWs) bands (ev): -40.1422 -40.1422 -19.1112 -19.1112 -18.6194 -18.6194 -18.5880 -18.5880 -1.1085 -1.1085 6.1562 6.1562 7.5769 7.5769 7.8641 7.8641 11.1513 11.1513 11.7027 11.7027 12.2855 12.2855 12.3198 12.3198 k = 0.1967 0.1136 0.3212 ( 1696 PWs) bands (ev): -40.1424 -40.1424 -19.1101 -19.1101 -18.6179 -18.6179 -18.5872 -18.5872 -1.1586 -1.1586 6.2459 6.2459 7.6515 7.6515 7.9036 7.9036 11.1141 11.1141 11.6605 11.6605 12.2559 12.2559 12.2907 12.2907 k = 0.1906 0.1100 0.3112 ( 1696 PWs) bands (ev): -40.1427 -40.1427 -19.1089 -19.1089 -18.6163 -18.6163 -18.5864 -18.5864 -1.2091 -1.2091 6.3407 6.3407 7.7270 7.7270 7.9467 7.9467 11.0774 11.0774 11.6175 11.6175 12.2230 12.2230 12.2589 12.2589 k = 0.1844 0.1065 0.3012 ( 1694 PWs) bands (ev): -40.1429 -40.1429 -19.1077 -19.1077 -18.6146 -18.6146 -18.5856 -18.5856 -1.2597 -1.2597 6.4404 6.4404 7.8030 7.8030 7.9933 7.9933 11.0412 11.0412 11.5738 11.5738 12.1875 12.1875 12.2245 12.2245 k = 0.1783 0.1029 0.2911 ( 1698 PWs) bands (ev): -40.1432 -40.1432 -19.1065 -19.1065 -18.6129 -18.6129 -18.5849 -18.5849 -1.3103 -1.3103 6.5448 6.5448 7.8794 7.8794 8.0437 8.0437 11.0055 11.0055 11.5294 11.5294 12.1496 12.1496 12.1878 12.1878 k = 0.1721 0.0994 0.2811 ( 1698 PWs) bands (ev): -40.1434 -40.1434 -19.1053 -19.1053 -18.6112 -18.6112 -18.5842 -18.5842 -1.3608 -1.3608 6.6535 6.6535 7.9557 7.9557 8.0983 8.0983 10.9706 10.9706 11.4844 11.4844 12.1096 12.1096 12.1493 12.1493 k = 0.1660 0.0958 0.2711 ( 1698 PWs) bands (ev): -40.1437 -40.1437 -19.1041 -19.1041 -18.6094 -18.6094 -18.5835 -18.5835 -1.4108 -1.4108 6.7665 6.7665 8.0314 8.0314 8.1575 8.1575 10.9363 10.9363 11.4392 11.4392 12.0679 12.0679 12.1093 12.1093 k = 0.1598 0.0923 0.2610 ( 1708 PWs) bands (ev): -40.1439 -40.1439 -19.1029 -19.1029 -18.6076 -18.6076 -18.5829 -18.5829 -1.4603 -1.4603 6.8835 6.8835 8.1059 8.1059 8.2214 8.2214 10.9027 10.9027 11.3936 11.3936 12.0245 12.0245 12.0681 12.0681 k = 0.1537 0.0887 0.2510 ( 1708 PWs) bands (ev): -40.1442 -40.1442 -19.1017 -19.1017 -18.6058 -18.6058 -18.5822 -18.5822 -1.5092 -1.5092 7.0043 7.0043 8.1795 8.1795 8.2904 8.2904 10.8700 10.8700 11.3479 11.3479 11.9795 11.9795 12.0261 12.0261 k = 0.1475 0.0852 0.2409 ( 1697 PWs) bands (ev): -40.1444 -40.1444 -19.1004 -19.1004 -18.6039 -18.6039 -18.5815 -18.5815 -1.5571 -1.5571 7.1287 7.1287 8.2523 8.2523 8.3642 8.3642 10.8382 10.8382 11.3023 11.3023 11.9331 11.9331 11.9836 11.9836 k = 0.1414 0.0816 0.2309 ( 1697 PWs) bands (ev): -40.1447 -40.1447 -19.0992 -19.0992 -18.6020 -18.6020 -18.5809 -18.5809 -1.6041 -1.6041 7.2564 7.2564 8.3248 8.3248 8.4419 8.4419 10.8072 10.8072 11.2569 11.2569 11.8851 11.8851 11.9408 11.9408 k = 0.1352 0.0781 0.2209 ( 1705 PWs) bands (ev): -40.1449 -40.1449 -19.0980 -19.0980 -18.6002 -18.6002 -18.5804 -18.5804 -1.6500 -1.6500 7.3872 7.3872 8.3978 8.3978 8.5225 8.5225 10.7772 10.7772 11.2118 11.2118 11.8356 11.8356 11.8980 11.8980 k = 0.1291 0.0745 0.2108 ( 1699 PWs) bands (ev): -40.1451 -40.1451 -19.0968 -19.0968 -18.5983 -18.5983 -18.5798 -18.5798 -1.6946 -1.6946 7.5208 7.5208 8.4721 8.4721 8.6057 8.6057 10.7483 10.7483 11.1672 11.1672 11.7847 11.7847 11.8552 11.8552 k = 0.1230 0.0710 0.2008 ( 1699 PWs) bands (ev): -40.1454 -40.1454 -19.0957 -19.0957 -18.5964 -18.5964 -18.5793 -18.5793 -1.7378 -1.7378 7.6571 7.6571 8.5480 8.5480 8.6905 8.6905 10.7204 10.7204 11.1234 11.1234 11.7322 11.7322 11.8125 11.8125 k = 0.1168 0.0674 0.1907 ( 1707 PWs) bands (ev): -40.1456 -40.1456 -19.0946 -19.0946 -18.5947 -18.5947 -18.5788 -18.5788 -1.7796 -1.7796 7.7957 7.7957 8.6259 8.6259 8.7767 8.7767 10.6935 10.6935 11.0803 11.0803 11.6783 11.6783 11.7700 11.7700 k = 0.1107 0.0639 0.1807 ( 1707 PWs) bands (ev): -40.1458 -40.1458 -19.0935 -19.0935 -18.5929 -18.5929 -18.5784 -18.5784 -1.8198 -1.8198 7.9364 7.9364 8.7061 8.7061 8.8640 8.8640 10.6678 10.6678 11.0384 11.0384 11.6229 11.6229 11.7275 11.7275 k = 0.1045 0.0603 0.1707 ( 1707 PWs) bands (ev): -40.1460 -40.1460 -19.0924 -19.0924 -18.5912 -18.5912 -18.5779 -18.5779 -1.8584 -1.8584 8.0788 8.0788 8.7886 8.7886 8.9522 8.9522 10.6433 10.6433 10.9976 10.9976 11.5662 11.5662 11.6849 11.6849 k = 0.0984 0.0568 0.1606 ( 1715 PWs) bands (ev): -40.1462 -40.1462 -19.0914 -19.0914 -18.5895 -18.5895 -18.5775 -18.5775 -1.8952 -1.8952 8.2227 8.2227 8.8735 8.8735 9.0409 9.0409 10.6200 10.6200 10.9582 10.9582 11.5081 11.5081 11.6420 11.6420 k = 0.0922 0.0532 0.1506 ( 1715 PWs) bands (ev): -40.1464 -40.1464 -19.0905 -19.0905 -18.5879 -18.5879 -18.5772 -18.5772 -1.9301 -1.9301 8.3676 8.3676 8.9610 8.9610 9.1303 9.1303 10.5979 10.5979 10.9203 10.9203 11.4486 11.4486 11.5986 11.5986 k = 0.0861 0.0497 0.1405 ( 1717 PWs) bands (ev): -40.1466 -40.1466 -19.0895 -19.0895 -18.5863 -18.5863 -18.5768 -18.5768 -1.9631 -1.9631 8.5132 8.5132 9.0510 9.0510 9.2200 9.2200 10.5771 10.5771 10.8840 10.8840 11.3879 11.3879 11.5544 11.5544 k = 0.0799 0.0461 0.1305 ( 1713 PWs) bands (ev): -40.1468 -40.1468 -19.0886 -19.0886 -18.5848 -18.5848 -18.5764 -18.5764 -1.9942 -1.9942 8.6591 8.6591 9.1435 9.1435 9.3100 9.3100 10.5577 10.5577 10.8494 10.8494 11.3259 11.3259 11.5092 11.5092 k = 0.0738 0.0426 0.1205 ( 1713 PWs) bands (ev): -40.1470 -40.1470 -19.0878 -19.0878 -18.5833 -18.5833 -18.5761 -18.5761 -2.0232 -2.0232 8.8046 8.8046 9.2386 9.2386 9.4003 9.4003 10.5395 10.5395 10.8166 10.8166 11.2626 11.2626 11.4625 11.4625 k = 0.0676 0.0390 0.1104 ( 1709 PWs) bands (ev): -40.1471 -40.1471 -19.0870 -19.0870 -18.5820 -18.5820 -18.5758 -18.5758 -2.0501 -2.0501 8.9491 8.9491 9.3364 9.3364 9.4908 9.4908 10.5228 10.5228 10.7857 10.7857 11.1982 11.1982 11.4141 11.4141 k = 0.0615 0.0355 0.1004 ( 1709 PWs) bands (ev): -40.1473 -40.1473 -19.0863 -19.0863 -18.5807 -18.5807 -18.5756 -18.5756 -2.0748 -2.0748 9.0919 9.0919 9.4366 9.4366 9.5816 9.5816 10.5074 10.5074 10.7565 10.7565 11.1326 11.1326 11.3635 11.3635 k = 0.0553 0.0319 0.0904 ( 1709 PWs) bands (ev): -40.1474 -40.1474 -19.0857 -19.0857 -18.5796 -18.5796 -18.5753 -18.5753 -2.0973 -2.0973 9.2321 9.2321 9.5395 9.5395 9.6725 9.6725 10.4933 10.4933 10.7292 10.7292 11.0659 11.0659 11.3104 11.3104 k = 0.0492 0.0284 0.0803 ( 1703 PWs) bands (ev): -40.1475 -40.1475 -19.0850 -19.0850 -18.5785 -18.5785 -18.5751 -18.5751 -2.1175 -2.1175 9.3687 9.3687 9.6450 9.6450 9.7639 9.7639 10.4808 10.4808 10.7034 10.7034 10.9984 10.9984 11.2545 11.2545 k = 0.0430 0.0248 0.0703 ( 1699 PWs) bands (ev): -40.1476 -40.1476 -19.0845 -19.0845 -18.5775 -18.5775 -18.5749 -18.5749 -2.1355 -2.1355 9.5005 9.5005 9.7527 9.7527 9.8558 9.8558 10.4697 10.4697 10.6788 10.6788 10.9301 10.9301 11.1957 11.1957 k = 0.0369 0.0213 0.0602 ( 1699 PWs) bands (ev): -40.1477 -40.1477 -19.0840 -19.0840 -18.5767 -18.5767 -18.5747 -18.5747 -2.1511 -2.1511 9.6262 9.6262 9.8623 9.8623 9.9485 9.9485 10.4600 10.4600 10.6548 10.6548 10.8617 10.8617 11.1343 11.1343 k = 0.0307 0.0177 0.0502 ( 1697 PWs) bands (ev): -40.1478 -40.1478 -19.0836 -19.0836 -18.5760 -18.5760 -18.5746 -18.5746 -2.1644 -2.1644 9.7445 9.7445 9.9725 9.9725 10.0425 10.0425 10.4518 10.4518 10.6301 10.6301 10.7937 10.7937 11.0710 11.0710 k = 0.0246 0.0142 0.0402 ( 1695 PWs) bands (ev): -40.1479 -40.1479 -19.0833 -19.0833 -18.5754 -18.5754 -18.5745 -18.5745 -2.1753 -2.1753 9.8540 9.8540 10.0813 10.0813 10.1381 10.1381 10.4451 10.4451 10.6027 10.6027 10.7275 10.7275 11.0077 11.0077 k = 0.0184 0.0106 0.0301 ( 1687 PWs) bands (ev): -40.1479 -40.1479 -19.0830 -19.0830 -18.5749 -18.5749 -18.5744 -18.5744 -2.1838 -2.1838 9.9526 9.9526 10.1860 10.1860 10.2346 10.2346 10.4399 10.4399 10.5700 10.5700 10.6644 10.6644 10.9479 10.9479 k = 0.0123 0.0071 0.0201 ( 1687 PWs) bands (ev): -40.1480 -40.1480 -19.0828 -19.0828 -18.5745 -18.5745 -18.5743 -18.5743 -2.1899 -2.1899 10.0365 10.0365 10.2845 10.2845 10.3271 10.3271 10.4361 10.4361 10.5320 10.5320 10.6037 10.6037 10.8976 10.8977 k = 0.0061 0.0035 0.0100 ( 1687 PWs) bands (ev): -40.1480 -40.1480 -19.0827 -19.0827 -18.5743 -18.5743 -18.5743 -18.5743 -2.1935 -2.1935 10.0975 10.0975 10.3746 10.3746 10.4008 10.4008 10.4342 10.4342 10.4990 10.4990 10.5410 10.5410 10.8639 10.8639 k = 0.0000 0.0000 0.0000 ( 1687 PWs) bands (ev): -40.1480 -40.1480 -19.0827 -19.0827 -18.5743 -18.5743 -18.5743 -18.5743 -2.1947 -2.1947 10.1211 10.1211 10.4282 10.4282 10.4282 10.4282 10.4424 10.4424 10.4886 10.4886 10.4886 10.4886 10.8520 10.8520 k = 0.0000 0.0000 0.0000 ( 1687 PWs) bands (ev): -40.1480 -40.1480 -19.0827 -19.0827 -18.5743 -18.5743 -18.5743 -18.5743 -2.1947 -2.1947 10.1211 10.1211 10.4282 10.4282 10.4282 10.4282 10.4424 10.4424 10.4886 10.4886 10.4886 10.4886 10.8520 10.8520 k = 0.0100 0.0058 0.0041 ( 1687 PWs) bands (ev): -40.1480 -40.1480 -19.0827 -19.0827 -18.5743 -18.5743 -18.5743 -18.5743 -2.1935 -2.1935 10.0977 10.0977 10.3760 10.3760 10.3966 10.3966 10.4415 10.4415 10.4950 10.4950 10.5400 10.5400 10.8715 10.8725 k = 0.0200 0.0115 0.0082 ( 1687 PWs) bands (ev): -40.1480 -40.1480 -19.0828 -19.0828 -18.5745 -18.5745 -18.5743 -18.5743 -2.1899 -2.1899 10.0369 10.0369 10.2853 10.2853 10.3264 10.3264 10.4598 10.4598 10.5031 10.5031 10.6032 10.6032 10.9245 10.9245 k = 0.0300 0.0173 0.0122 ( 1687 PWs) bands (ev): -40.1479 -40.1479 -19.0830 -19.0830 -18.5749 -18.5749 -18.5744 -18.5744 -2.1839 -2.1839 9.9536 9.9536 10.1857 10.1857 10.2397 10.2397 10.4787 10.4787 10.5108 10.5108 10.6637 10.6637 11.0004 11.0004 k = 0.0400 0.0231 0.0163 ( 1696 PWs) bands (ev): -40.1479 -40.1479 -19.0833 -19.0833 -18.5754 -18.5754 -18.5744 -18.5744 -2.1754 -2.1754 9.8562 9.8562 10.0810 10.0810 10.1458 10.1458 10.4956 10.4956 10.5193 10.5193 10.7213 10.7213 11.0904 11.0904 k = 0.0500 0.0289 0.0204 ( 1699 PWs) bands (ev): -40.1478 -40.1478 -19.0837 -19.0837 -18.5760 -18.5760 -18.5745 -18.5745 -2.1646 -2.1646 9.7486 9.7486 9.9740 9.9740 10.0488 10.0488 10.5114 10.5114 10.5295 10.5295 10.7752 10.7752 11.1891 11.1891 k = 0.0600 0.0346 0.0245 ( 1699 PWs) bands (ev): -40.1477 -40.1477 -19.0840 -19.0840 -18.5768 -18.5768 -18.5746 -18.5746 -2.1514 -2.1514 9.6322 9.6322 9.8667 9.8667 9.9509 9.9509 10.5273 10.5273 10.5416 10.5416 10.8248 10.8248 11.2935 11.2935 k = 0.0700 0.0404 0.0286 ( 1705 PWs) bands (ev): -40.1476 -40.1476 -19.0845 -19.0845 -18.5777 -18.5777 -18.5748 -18.5748 -2.1359 -2.1359 9.5079 9.5079 9.7605 9.7605 9.8531 9.8531 10.5439 10.5439 10.5557 10.5557 10.8697 10.8697 11.4021 11.4021 k = 0.0800 0.0462 0.0327 ( 1705 PWs) bands (ev): -40.1475 -40.1475 -19.0850 -19.0850 -18.5787 -18.5787 -18.5749 -18.5749 -2.1180 -2.1180 9.3765 9.3765 9.6566 9.6566 9.7560 9.7560 10.5618 10.5618 10.5719 10.5719 10.9102 10.9102 11.5137 11.5138 k = 0.0900 0.0520 0.0367 ( 1711 PWs) bands (ev): -40.1474 -40.1474 -19.0857 -19.0857 -18.5798 -18.5798 -18.5751 -18.5751 -2.0978 -2.0978 9.2390 9.2390 9.5552 9.5552 9.6599 9.6599 10.5812 10.5812 10.5900 10.5900 10.9467 10.9467 11.6277 11.6277 k = 0.1000 0.0577 0.0408 ( 1711 PWs) bands (ev): -40.1473 -40.1473 -19.0863 -19.0863 -18.5810 -18.5810 -18.5752 -18.5752 -2.0754 -2.0754 9.0962 9.0962 9.4565 9.4565 9.5652 9.5652 10.6023 10.6023 10.6101 10.6101 10.9798 10.9798 11.7436 11.7436 k = 0.1100 0.0635 0.0449 ( 1705 PWs) bands (ev): -40.1471 -40.1471 -19.0870 -19.0870 -18.5823 -18.5823 -18.5754 -18.5754 -2.0507 -2.0507 8.9493 8.9493 9.3603 9.3603 9.4720 9.4720 10.6252 10.6252 10.6323 10.6323 11.0099 11.0099 11.8609 11.8609 k = 0.1200 0.0693 0.0490 ( 1705 PWs) bands (ev): -40.1470 -40.1470 -19.0877 -19.0877 -18.5837 -18.5837 -18.5755 -18.5755 -2.0239 -2.0239 8.7991 8.7991 9.2665 9.2665 9.3804 9.3804 10.6498 10.6498 10.6564 10.6564 11.0376 11.0376 11.9794 11.9794 k = 0.1300 0.0751 0.0531 ( 1705 PWs) bands (ev): -40.1468 -40.1468 -19.0886 -19.0886 -18.5852 -18.5852 -18.5757 -18.5757 -1.9949 -1.9949 8.6464 8.6464 9.1751 9.1751 9.2906 9.2906 10.6762 10.6762 10.6823 10.6823 11.0634 11.0634 12.0988 12.0988 k = 0.1400 0.0808 0.0572 ( 1714 PWs) bands (ev): -40.1466 -40.1466 -19.0895 -19.0895 -18.5869 -18.5869 -18.5760 -18.5760 -1.9638 -1.9638 8.4918 8.4918 9.0859 9.0859 9.2025 9.2025 10.7043 10.7043 10.7101 10.7101 11.0877 11.0877 12.2189 12.2189 k = 0.1500 0.0866 0.0612 ( 1714 PWs) bands (ev): -40.1465 -40.1465 -19.0904 -19.0904 -18.5885 -18.5885 -18.5762 -18.5762 -1.9306 -1.9306 8.3360 8.3360 8.9989 8.9989 9.1164 9.1164 10.7342 10.7342 10.7398 10.7398 11.1111 11.1111 12.3394 12.3394 k = 0.1600 0.0924 0.0653 ( 1711 PWs) bands (ev): -40.1463 -40.1463 -19.0914 -19.0914 -18.5903 -18.5903 -18.5765 -18.5765 -1.8955 -1.8955 8.1795 8.1795 8.9142 8.9142 9.0323 9.0323 10.7658 10.7658 10.7712 10.7712 11.1338 11.1338 12.4602 12.4602 k = 0.1700 0.0981 0.0694 ( 1711 PWs) bands (ev): -40.1461 -40.1461 -19.0924 -19.0924 -18.5921 -18.5921 -18.5767 -18.5767 -1.8585 -1.8585 8.0227 8.0227 8.8317 8.8317 8.9502 8.9502 10.7990 10.7990 10.8043 10.8043 11.1563 11.1563 12.5811 12.5811 k = 0.1800 0.1039 0.0735 ( 1708 PWs) bands (ev): -40.1458 -40.1458 -19.0934 -19.0934 -18.5939 -18.5939 -18.5770 -18.5770 -1.8196 -1.8196 7.8661 7.8661 8.7514 8.7514 8.8702 8.8702 10.8338 10.8338 10.8390 10.8390 11.1788 11.1788 12.7019 12.7019 k = 0.1900 0.1097 0.0776 ( 1708 PWs) bands (ev): -40.1456 -40.1456 -19.0945 -19.0945 -18.5959 -18.5959 -18.5772 -18.5772 -1.7789 -1.7789 7.7098 7.7098 8.6733 8.6733 8.7923 8.7923 10.8702 10.8702 10.8752 10.8752 11.2015 11.2015 12.8224 12.8224 k = 0.2000 0.1155 0.0816 ( 1708 PWs) bands (ev): -40.1454 -40.1454 -19.0956 -19.0956 -18.5978 -18.5978 -18.5775 -18.5775 -1.7366 -1.7366 7.5544 7.5544 8.5975 8.5975 8.7165 8.7165 10.9080 10.9080 10.9130 10.9130 11.2249 11.2249 12.9425 12.9425 k = 0.2100 0.1212 0.0857 ( 1696 PWs) bands (ev): -40.1452 -40.1452 -19.0967 -19.0967 -18.5998 -18.5998 -18.5777 -18.5777 -1.6927 -1.6927 7.4000 7.4000 8.5239 8.5239 8.6431 8.6431 10.9472 10.9472 10.9522 10.9522 11.2490 11.2490 13.0621 13.0621 k = 0.2200 0.1270 0.0898 ( 1684 PWs) bands (ev): -40.1450 -40.1450 -19.0979 -19.0979 -18.6017 -18.6017 -18.5780 -18.5780 -1.6472 -1.6472 7.2471 7.2471 8.4526 8.4526 8.5718 8.5718 10.9877 10.9877 10.9926 10.9926 11.2740 11.2740 13.1809 13.1809 k = 0.2300 0.1328 0.0939 ( 1685 PWs) bands (ev): -40.1447 -40.1447 -19.0991 -19.0991 -18.6038 -18.6038 -18.5782 -18.5782 -1.6004 -1.6004 7.0957 7.0957 8.3836 8.3836 8.5028 8.5028 11.0293 11.0293 11.0342 11.0342 11.3001 11.3001 13.2988 13.2988 k = 0.2400 0.1386 0.0980 ( 1685 PWs) bands (ev): -40.1445 -40.1445 -19.1003 -19.1003 -18.6058 -18.6058 -18.5785 -18.5785 -1.5523 -1.5523 6.9462 6.9462 8.3169 8.3169 8.4360 8.4360 11.0720 11.0720 11.0769 11.0769 11.3276 11.3276 13.4157 13.4157 k = 0.2500 0.1443 0.1021 ( 1685 PWs) bands (ev): -40.1443 -40.1443 -19.1015 -19.1015 -18.6079 -18.6079 -18.5788 -18.5788 -1.5031 -1.5031 6.7988 6.7988 8.2525 8.2525 8.3716 8.3716 11.1156 11.1156 11.1205 11.1205 11.3564 11.3564 13.5314 13.5314 k = 0.2600 0.1501 0.1061 ( 1679 PWs) bands (ev): -40.1440 -40.1440 -19.1027 -19.1027 -18.6099 -18.6099 -18.5791 -18.5791 -1.4529 -1.4529 6.6538 6.6538 8.1906 8.1906 8.3095 8.3095 11.1601 11.1601 11.1650 11.1650 11.3868 11.3868 13.6457 13.6457 k = 0.2700 0.1559 0.1102 ( 1679 PWs) bands (ev): -40.1438 -40.1438 -19.1039 -19.1039 -18.6119 -18.6119 -18.5793 -18.5793 -1.4018 -1.4018 6.5114 6.5114 8.1309 8.1309 8.2498 8.2498 11.2052 11.2052 11.2102 11.2102 11.4189 11.4189 13.7585 13.7585 k = 0.2800 0.1617 0.1143 ( 1685 PWs) bands (ev): -40.1436 -40.1436 -19.1052 -19.1052 -18.6139 -18.6139 -18.5796 -18.5796 -1.3500 -1.3500 6.3718 6.3718 8.0736 8.0736 8.1924 8.1924 11.2508 11.2508 11.2558 11.2558 11.4526 11.4526 13.8697 13.8697 k = 0.2900 0.1674 0.1184 ( 1685 PWs) bands (ev): -40.1433 -40.1433 -19.1064 -19.1064 -18.6159 -18.6159 -18.5799 -18.5799 -1.2976 -1.2976 6.2353 6.2353 8.0188 8.0188 8.1375 8.1375 11.2969 11.2969 11.3019 11.3019 11.4882 11.4882 13.9790 13.9790 k = 0.3000 0.1732 0.1225 ( 1682 PWs) bands (ev): -40.1431 -40.1431 -19.1076 -19.1076 -18.6178 -18.6178 -18.5802 -18.5802 -1.2449 -1.2449 6.1021 6.1021 7.9664 7.9664 8.0850 8.0850 11.3431 11.3431 11.3482 11.3482 11.5256 11.5256 14.0864 14.0864 k = 0.3100 0.1790 0.1266 ( 1682 PWs) bands (ev): -40.1429 -40.1429 -19.1088 -19.1088 -18.6197 -18.6197 -18.5804 -18.5804 -1.1921 -1.1921 5.9725 5.9725 7.9165 7.9165 8.0350 8.0350 11.3894 11.3894 11.3944 11.3944 11.5649 11.5649 14.1917 14.1917 k = 0.3200 0.1848 0.1306 ( 1688 PWs) bands (ev): -40.1427 -40.1427 -19.1100 -19.1100 -18.6215 -18.6215 -18.5807 -18.5807 -1.1393 -1.1393 5.8467 5.8467 7.8690 7.8690 7.9874 7.9874 11.4354 11.4354 11.4405 11.4405 11.6062 11.6062 14.2947 14.2947 k = 0.3300 0.1905 0.1347 ( 1688 PWs) bands (ev): -40.1425 -40.1425 -19.1111 -19.1111 -18.6233 -18.6233 -18.5810 -18.5810 -1.0868 -1.0868 5.7250 5.7250 7.8240 7.8240 7.9423 7.9423 11.4812 11.4812 11.4862 11.4862 11.6493 11.6493 14.3953 14.3953 k = 0.3400 0.1963 0.1388 ( 1688 PWs) bands (ev): -40.1423 -40.1423 -19.1122 -19.1122 -18.6250 -18.6250 -18.5812 -18.5812 -1.0348 -1.0348 5.6077 5.6077 7.7815 7.7815 7.8997 7.8997 11.5263 11.5263 11.5313 11.5313 11.6943 11.6943 14.4932 14.4932 k = 0.3500 0.2021 0.1429 ( 1688 PWs) bands (ev): -40.1421 -40.1421 -19.1132 -19.1132 -18.6266 -18.6266 -18.5814 -18.5814 -0.9837 -0.9837 5.4950 5.4950 7.7415 7.7415 7.8596 7.8596 11.5706 11.5706 11.5756 11.5756 11.7411 11.7411 14.5869 14.5869 k = 0.3600 0.2078 0.1470 ( 1676 PWs) bands (ev): -40.1419 -40.1419 -19.1142 -19.1142 -18.6281 -18.6281 -18.5816 -18.5816 -0.9336 -0.9336 5.3874 5.3874 7.7041 7.7041 7.8221 7.8221 11.6139 11.6139 11.6188 11.6188 11.7896 11.7896 14.6282 14.6282 k = 0.3700 0.2136 0.1511 ( 1682 PWs) bands (ev): -40.1417 -40.1417 -19.1152 -19.1152 -18.6296 -18.6296 -18.5818 -18.5818 -0.8849 -0.8849 5.2849 5.2849 7.6692 7.6692 7.7871 7.7871 11.6558 11.6558 11.6606 11.6606 11.8398 11.8398 14.5259 14.5259 k = 0.3800 0.2194 0.1551 ( 1679 PWs) bands (ev): -40.1415 -40.1415 -19.1161 -19.1161 -18.6310 -18.6310 -18.5820 -18.5820 -0.8379 -0.8379 5.1882 5.1882 7.6368 7.6368 7.7546 7.7546 11.6962 11.6962 11.7008 11.7008 11.8915 11.8915 14.4178 14.4178 k = 0.3900 0.2252 0.1592 ( 1685 PWs) bands (ev): -40.1414 -40.1414 -19.1170 -19.1170 -18.6323 -18.6323 -18.5822 -18.5822 -0.7929 -0.7929 5.0974 5.0974 7.6069 7.6069 7.7247 7.7247 11.7347 11.7347 11.7392 11.7392 11.9444 11.9444 14.3114 14.3114 k = 0.4000 0.2309 0.1633 ( 1685 PWs) bands (ev): -40.1412 -40.1412 -19.1178 -19.1178 -18.6334 -18.6334 -18.5824 -18.5824 -0.7502 -0.7502 5.0128 5.0128 7.5796 7.5796 7.6973 7.6973 11.7710 11.7710 11.7754 11.7754 11.9982 11.9982 14.2077 14.2077 k = 0.4100 0.2367 0.1674 ( 1685 PWs) bands (ev): -40.1411 -40.1411 -19.1185 -19.1185 -18.6345 -18.6345 -18.5826 -18.5826 -0.7102 -0.7102 4.9349 4.9349 7.5549 7.5549 7.6726 7.6726 11.8050 11.8050 11.8092 11.8092 12.0525 12.0525 14.1075 14.1075 k = 0.4200 0.2425 0.1715 ( 1685 PWs) bands (ev): -40.1410 -40.1410 -19.1192 -19.1192 -18.6355 -18.6355 -18.5827 -18.5827 -0.6733 -0.6733 4.8640 4.8640 7.5328 7.5328 7.6504 7.6504 11.8362 11.8362 11.8403 11.8403 12.1068 12.1068 14.0116 14.0116 k = 0.4300 0.2483 0.1755 ( 1691 PWs) bands (ev): -40.1409 -40.1409 -19.1198 -19.1198 -18.6364 -18.6364 -18.5828 -18.5828 -0.6397 -0.6397 4.8004 4.8004 7.5133 7.5133 7.6308 7.6308 11.8645 11.8645 11.8685 11.8685 12.1604 12.1604 13.9210 13.9210 k = 0.4400 0.2540 0.1796 ( 1685 PWs) bands (ev): -40.1408 -40.1408 -19.1203 -19.1203 -18.6372 -18.6372 -18.5829 -18.5829 -0.6098 -0.6098 4.7446 4.7446 7.4964 7.4964 7.6139 7.6139 11.8896 11.8896 11.8935 11.8935 12.2123 12.2123 13.8367 13.8367 k = 0.4500 0.2598 0.1837 ( 1685 PWs) bands (ev): -40.1407 -40.1407 -19.1208 -19.1208 -18.6378 -18.6378 -18.5830 -18.5830 -0.5839 -0.5839 4.6967 4.6967 7.4821 7.4821 7.5995 7.5995 11.9113 11.9113 11.9151 11.9151 12.2613 12.2613 13.7601 13.7601 k = 0.4600 0.2656 0.1878 ( 1685 PWs) bands (ev): -40.1407 -40.1407 -19.1211 -19.1211 -18.6383 -18.6383 -18.5831 -18.5831 -0.5623 -0.5623 4.6571 4.6571 7.4703 7.4703 7.5878 7.5878 11.9294 11.9294 11.9330 11.9330 12.3058 12.3058 13.6929 13.6929 k = 0.4700 0.2714 0.1919 ( 1688 PWs) bands (ev): -40.1406 -40.1406 -19.1214 -19.1214 -18.6388 -18.6388 -18.5832 -18.5832 -0.5452 -0.5452 4.6260 4.6260 7.4612 7.4612 7.5786 7.5786 11.9436 11.9436 11.9472 11.9472 12.3438 12.3438 13.6371 13.6371 k = 0.4800 0.2771 0.1960 ( 1694 PWs) bands (ev): -40.1406 -40.1406 -19.1217 -19.1217 -18.6391 -18.6391 -18.5832 -18.5832 -0.5329 -0.5329 4.6036 4.6036 7.4546 7.4546 7.5720 7.5720 11.9539 11.9539 11.9574 11.9574 12.3732 12.3732 13.5949 13.5949 k = 0.4900 0.2829 0.2000 ( 1694 PWs) bands (ev): -40.1405 -40.1405 -19.1218 -19.1218 -18.6393 -18.6393 -18.5832 -18.5832 -0.5254 -0.5254 4.5902 4.5902 7.4507 7.4507 7.5681 7.5681 11.9601 11.9601 11.9636 11.9636 12.3920 12.3920 13.5686 13.5686 k = 0.5000 0.2887 0.2041 ( 1694 PWs) bands (ev): -40.1405 -40.1405 -19.1218 -19.1218 -18.6394 -18.6394 -18.5832 -18.5832 -0.5229 -0.5229 4.5857 4.5857 7.4494 7.4494 7.5668 7.5668 11.9621 11.9621 11.9656 11.9656 12.3984 12.3984 13.5596 13.5596 k = 0.5000 0.2887 0.2041 ( 1694 PWs) bands (ev): -40.1405 -40.1405 -19.1218 -19.1218 -18.6394 -18.6394 -18.5832 -18.5832 -0.5229 -0.5229 4.5857 4.5857 7.4494 7.4494 7.5668 7.5668 11.9621 11.9621 11.9656 11.9656 12.3984 12.3984 13.5596 13.5596 k = 0.5035 0.2787 0.2098 ( 1694 PWs) bands (ev): -40.1405 -40.1405 -19.1219 -19.1219 -18.6393 -18.6393 -18.5833 -18.5833 -0.5228 -0.5228 4.5872 4.5872 7.4486 7.4486 7.5660 7.5660 11.9608 11.9608 11.9648 11.9648 12.3974 12.3974 13.5635 13.5635 k = 0.5069 0.2686 0.2155 ( 1694 PWs) bands (ev): -40.1405 -40.1405 -19.1219 -19.1219 -18.6393 -18.6393 -18.5834 -18.5834 -0.5225 -0.5225 4.5918 4.5918 7.4462 7.4462 7.5639 7.5639 11.9551 11.9551 11.9639 11.9639 12.3943 12.3943 13.5750 13.5750 k = 0.5104 0.2586 0.2211 ( 1698 PWs) bands (ev): -40.1405 -40.1405 -19.1219 -19.1219 -18.6393 -18.6393 -18.5837 -18.5837 -0.5220 -0.5220 4.5994 4.5994 7.4418 7.4418 7.5608 7.5608 11.9452 11.9452 11.9633 11.9633 12.3892 12.3892 13.5936 13.5936 k = 0.5139 0.2486 0.2268 ( 1699 PWs) bands (ev): -40.1405 -40.1405 -19.1220 -19.1220 -18.6393 -18.6393 -18.5840 -18.5840 -0.5212 -0.5212 4.6101 4.6101 7.4349 7.4349 7.5574 7.5574 11.9317 11.9317 11.9626 11.9626 12.3823 12.3823 13.6181 13.6181 k = 0.5174 0.2386 0.2325 ( 1701 PWs) bands (ev): -40.1404 -40.1404 -19.1221 -19.1221 -18.6392 -18.6392 -18.5844 -18.5844 -0.5203 -0.5203 4.6237 4.6237 7.4248 7.4248 7.5543 7.5543 11.9150 11.9150 11.9619 11.9619 12.3735 12.3735 13.6471 13.6471 k = 0.5208 0.2285 0.2381 ( 1699 PWs) bands (ev): -40.1404 -40.1404 -19.1222 -19.1222 -18.6392 -18.6392 -18.5849 -18.5849 -0.5192 -0.5192 4.6404 4.6404 7.4110 7.4110 7.5523 7.5523 11.8957 11.8957 11.9610 11.9610 12.3632 12.3632 13.6790 13.6790 k = 0.5243 0.2185 0.2438 ( 1695 PWs) bands (ev): -40.1404 -40.1404 -19.1222 -19.1222 -18.6391 -18.6391 -18.5854 -18.5854 -0.5179 -0.5179 4.6601 4.6601 7.3932 7.3932 7.5518 7.5518 11.8741 11.8741 11.9601 11.9601 12.3515 12.3515 13.7115 13.7115 k = 0.5278 0.2085 0.2495 ( 1699 PWs) bands (ev): -40.1403 -40.1403 -19.1224 -19.1224 -18.6390 -18.6390 -18.5861 -18.5861 -0.5164 -0.5164 4.6827 4.6827 7.3713 7.3713 7.5528 7.5528 11.8507 11.8507 11.9592 11.9592 12.3386 12.3386 13.7424 13.7424 k = 0.5312 0.1985 0.2552 ( 1695 PWs) bands (ev): -40.1403 -40.1403 -19.1225 -19.1225 -18.6389 -18.6389 -18.5867 -18.5867 -0.5148 -0.5148 4.7082 4.7082 7.3455 7.3455 7.5555 7.5555 11.8257 11.8257 11.9583 11.9583 12.3248 12.3248 13.7687 13.7687 k = 0.5347 0.1884 0.2608 ( 1699 PWs) bands (ev): -40.1402 -40.1402 -19.1227 -19.1227 -18.6388 -18.6388 -18.5875 -18.5875 -0.5130 -0.5130 4.7366 4.7366 7.3161 7.3161 7.5594 7.5594 11.7992 11.7992 11.9575 11.9575 12.3105 12.3105 13.7879 13.7879 k = 0.5382 0.1784 0.2665 ( 1701 PWs) bands (ev): -40.1401 -40.1401 -19.1228 -19.1228 -18.6387 -18.6387 -18.5884 -18.5884 -0.5110 -0.5110 4.7678 4.7678 7.2835 7.2835 7.5647 7.5647 11.7714 11.7714 11.9568 11.9568 12.2960 12.2960 13.7973 13.7973 k = 0.5417 0.1684 0.2722 ( 1701 PWs) bands (ev): -40.1401 -40.1401 -19.1230 -19.1230 -18.6385 -18.6385 -18.5893 -18.5893 -0.5089 -0.5089 4.8018 4.8018 7.2479 7.2479 7.5711 7.5711 11.7420 11.7420 11.9563 11.9563 12.2817 12.2817 13.7950 13.7950 k = 0.5451 0.1584 0.2778 ( 1704 PWs) bands (ev): -40.1400 -40.1400 -19.1232 -19.1232 -18.6384 -18.6384 -18.5902 -18.5902 -0.5067 -0.5067 4.8386 4.8386 7.2098 7.2098 7.5784 7.5784 11.7110 11.7110 11.9560 11.9560 12.2679 12.2679 13.7800 13.7800 k = 0.5486 0.1483 0.2835 ( 1704 PWs) bands (ev): -40.1399 -40.1399 -19.1234 -19.1234 -18.6383 -18.6383 -18.5912 -18.5912 -0.5044 -0.5044 4.8780 4.8780 7.1693 7.1693 7.5866 7.5866 11.6783 11.6783 11.9561 11.9561 12.2553 12.2553 13.7526 13.7526 k = 0.5521 0.1383 0.2892 ( 1698 PWs) bands (ev): -40.1398 -40.1398 -19.1236 -19.1236 -18.6381 -18.6381 -18.5922 -18.5922 -0.5019 -0.5019 4.9200 4.9200 7.1268 7.1268 7.5957 7.5957 11.6435 11.6435 11.9564 11.9564 12.2442 12.2442 13.7142 13.7142 k = 0.5556 0.1283 0.2948 ( 1700 PWs) bands (ev): -40.1397 -40.1397 -19.1239 -19.1239 -18.6379 -18.6379 -18.5933 -18.5933 -0.4994 -0.4994 4.9646 4.9646 7.0825 7.0825 7.6054 7.6054 11.6065 11.6065 11.9572 11.9572 12.2349 12.2349 13.6667 13.6667 k = 0.5590 0.1183 0.3005 ( 1698 PWs) bands (ev): -40.1396 -40.1396 -19.1241 -19.1241 -18.6377 -18.6377 -18.5944 -18.5944 -0.4969 -0.4969 5.0116 5.0116 7.0366 7.0366 7.6159 7.6159 11.5672 11.5672 11.9585 11.9585 12.2279 12.2279 13.6121 13.6121 k = 0.5625 0.1083 0.3062 ( 1697 PWs) bands (ev): -40.1396 -40.1396 -19.1243 -19.1243 -18.6376 -18.6376 -18.5955 -18.5955 -0.4943 -0.4943 5.0610 5.0610 6.9894 6.9894 7.6270 7.6270 11.5254 11.5254 11.9603 11.9603 12.2234 12.2234 13.5525 13.5525 k = 0.5660 0.0982 0.3119 ( 1702 PWs) bands (ev): -40.1395 -40.1395 -19.1246 -19.1246 -18.6374 -18.6374 -18.5966 -18.5966 -0.4918 -0.4918 5.1127 5.1127 6.9410 6.9410 7.6386 7.6386 11.4811 11.4811 11.9627 11.9627 12.2216 12.2216 13.4896 13.4896 k = 0.5694 0.0882 0.3175 ( 1700 PWs) bands (ev): -40.1394 -40.1394 -19.1248 -19.1248 -18.6372 -18.6372 -18.5977 -18.5977 -0.4893 -0.4893 5.1666 5.1666 6.8918 6.8918 7.6508 7.6508 11.4344 11.4344 11.9658 11.9658 12.2226 12.2226 13.4248 13.4248 k = 0.5729 0.0782 0.3232 ( 1700 PWs) bands (ev): -40.1393 -40.1393 -19.1251 -19.1251 -18.6370 -18.6370 -18.5989 -18.5989 -0.4868 -0.4868 5.2226 5.2226 6.8419 6.8419 7.6635 7.6635 11.3854 11.3854 11.9695 11.9695 12.2265 12.2265 13.3591 13.3591 k = 0.5764 0.0682 0.3289 ( 1700 PWs) bands (ev): -40.1392 -40.1392 -19.1254 -19.1254 -18.6368 -18.6368 -18.6000 -18.6000 -0.4845 -0.4845 5.2806 5.2806 6.7916 6.7916 7.6767 7.6767 11.3344 11.3344 11.9739 11.9739 12.2332 12.2332 13.2936 13.2936 k = 0.5799 0.0581 0.3345 ( 1698 PWs) bands (ev): -40.1391 -40.1391 -19.1256 -19.1256 -18.6366 -18.6366 -18.6011 -18.6011 -0.4823 -0.4823 5.3405 5.3405 6.7410 6.7410 7.6904 7.6904 11.2816 11.2816 11.9791 11.9791 12.2427 12.2427 13.2289 13.2289 k = 0.5833 0.0481 0.3402 ( 1700 PWs) bands (ev): -40.1390 -40.1390 -19.1259 -19.1259 -18.6365 -18.6365 -18.6021 -18.6021 -0.4802 -0.4802 5.4022 5.4022 6.6903 6.6903 7.7046 7.7046 11.2272 11.2272 11.9851 11.9851 12.2548 12.2548 13.1656 13.1656 k = 0.5868 0.0381 0.3459 ( 1696 PWs) bands (ev): -40.1389 -40.1389 -19.1262 -19.1262 -18.6363 -18.6363 -18.6031 -18.6031 -0.4784 -0.4784 5.4655 5.4655 6.6398 6.6398 7.7192 7.7192 11.1717 11.1717 11.9919 11.9919 12.2694 12.2694 13.1040 13.1040 k = 0.5903 0.0281 0.3515 ( 1696 PWs) bands (ev): -40.1388 -40.1388 -19.1264 -19.1264 -18.6362 -18.6362 -18.6041 -18.6041 -0.4769 -0.4769 5.5301 5.5301 6.5897 6.5897 7.7342 7.7342 11.1152 11.1152 11.9995 11.9995 12.2863 12.2863 13.0446 13.0446 k = 0.5938 0.0180 0.3572 ( 1692 PWs) bands (ev): -40.1388 -40.1388 -19.1267 -19.1267 -18.6360 -18.6360 -18.6050 -18.6050 -0.4757 -0.4757 5.5961 5.5961 6.5403 6.5403 7.7497 7.7497 11.0583 11.0583 12.0079 12.0079 12.3053 12.3053 12.9878 12.9878 k = 0.5972 0.0080 0.3629 ( 1696 PWs) bands (ev): -40.1387 -40.1387 -19.1269 -19.1269 -18.6359 -18.6359 -18.6059 -18.6059 -0.4748 -0.4748 5.6630 5.6630 6.4917 6.4917 7.7654 7.7654 11.0010 11.0010 12.0172 12.0172 12.3260 12.3260 12.9338 12.9338 k = 0.6007-0.0020 0.3686 ( 1692 PWs) bands (ev): -40.1386 -40.1386 -19.1272 -19.1272 -18.6358 -18.6358 -18.6066 -18.6066 -0.4744 -0.4744 5.7305 5.7305 6.4445 6.4445 7.7816 7.7816 10.9439 10.9439 12.0272 12.0272 12.3483 12.3483 12.8830 12.8830 k = 0.6042-0.0120 0.3742 ( 1694 PWs) bands (ev): -40.1385 -40.1385 -19.1274 -19.1274 -18.6357 -18.6357 -18.6074 -18.6074 -0.4744 -0.4744 5.7981 5.7981 6.3991 6.3991 7.7982 7.7982 10.8870 10.8870 12.0380 12.0380 12.3716 12.3716 12.8359 12.8359 k = 0.6076-0.0221 0.3799 ( 1692 PWs) bands (ev): -40.1385 -40.1385 -19.1276 -19.1276 -18.6356 -18.6356 -18.6080 -18.6080 -0.4749 -0.4749 5.8650 5.8650 6.3566 6.3566 7.8151 7.8151 10.8307 10.8307 12.0495 12.0495 12.3952 12.3952 12.7932 12.7932 k = 0.6111-0.0321 0.3856 ( 1690 PWs) bands (ev): -40.1384 -40.1384 -19.1278 -19.1278 -18.6356 -18.6356 -18.6085 -18.6085 -0.4761 -0.4761 5.9294 5.9294 6.3185 6.3185 7.8325 7.8325 10.7752 10.7752 12.0617 12.0617 12.4182 12.4182 12.7560 12.7560 k = 0.6146-0.0421 0.3912 ( 1686 PWs) bands (ev): -40.1384 -40.1384 -19.1279 -19.1279 -18.6356 -18.6356 -18.6089 -18.6089 -0.4779 -0.4779 5.9878 5.9878 6.2886 6.2886 7.8501 7.8501 10.7206 10.7206 12.0745 12.0745 12.4390 12.4390 12.7257 12.7257 k = 0.6181-0.0521 0.3969 ( 1690 PWs) bands (ev): -40.1383 -40.1383 -19.1281 -19.1281 -18.6356 -18.6356 -18.6093 -18.6093 -0.4805 -0.4805 6.0322 6.0322 6.2746 6.2746 7.8681 7.8681 10.6670 10.6670 12.0876 12.0876 12.4552 12.4552 12.7048 12.7048 k = 0.6215-0.0621 0.4026 ( 1682 PWs) bands (ev): -40.1383 -40.1383 -19.1282 -19.1282 -18.6356 -18.6356 -18.6095 -18.6095 -0.4838 -0.4838 6.0517 6.0517 6.2877 6.2877 7.8866 7.8866 10.6147 10.6147 12.1011 12.1011 12.4639 12.4639 12.6962 12.6962 k = 0.6250-0.0722 0.4082 ( 1682 PWs) bands (ev): -40.1383 -40.1383 -19.1282 -19.1282 -18.6356 -18.6356 -18.6097 -18.6097 -0.4879 -0.4879 6.0451 6.0451 6.3291 6.3291 7.9054 7.9054 10.5636 10.5636 12.1148 12.1148 12.4637 12.4637 12.7013 12.7013 k = 0.6250-0.0722 0.4082 ( 1682 PWs) bands (ev): -40.1383 -40.1383 -19.1282 -19.1282 -18.6356 -18.6356 -18.6097 -18.6097 -0.4879 -0.4879 6.0451 6.0451 6.3291 6.3291 7.9054 7.9054 10.5636 10.5636 12.1148 12.1148 12.4637 12.4637 12.7013 12.7013 k = 0.6190-0.0687 0.4180 ( 1682 PWs) bands (ev): -40.1383 -40.1383 -19.1282 -19.1282 -18.6356 -18.6356 -18.6097 -18.6097 -0.4877 -0.4877 6.0459 6.0459 6.3299 6.3299 7.9007 7.9007 10.5683 10.5683 12.1141 12.1141 12.4631 12.4631 12.6997 12.6997 k = 0.6131-0.0653 0.4277 ( 1684 PWs) bands (ev): -40.1383 -40.1383 -19.1283 -19.1283 -18.6355 -18.6355 -18.6099 -18.6099 -0.4871 -0.4871 6.0484 6.0484 6.3325 6.3325 7.8867 7.8867 10.5823 10.5823 12.1120 12.1120 12.4612 12.4612 12.6948 12.6948 k = 0.6071-0.0619 0.4374 ( 1683 PWs) bands (ev): -40.1383 -40.1383 -19.1283 -19.1283 -18.6354 -18.6354 -18.6100 -18.6100 -0.4862 -0.4862 6.0524 6.0524 6.3368 6.3368 7.8639 7.8639 10.6051 10.6051 12.1086 12.1086 12.4580 12.4580 12.6864 12.6864 k = 0.6012-0.0584 0.4471 ( 1684 PWs) bands (ev): -40.1382 -40.1382 -19.1283 -19.1283 -18.6353 -18.6353 -18.6102 -18.6102 -0.4849 -0.4849 6.0581 6.0581 6.3427 6.3427 7.8329 7.8329 10.6363 10.6363 12.1036 12.1036 12.4538 12.4538 12.6737 12.6737 k = 0.5952-0.0550 0.4568 ( 1688 PWs) bands (ev): -40.1382 -40.1382 -19.1283 -19.1283 -18.6352 -18.6352 -18.6105 -18.6105 -0.4833 -0.4833 6.0654 6.0654 6.3502 6.3502 7.7943 7.7943 10.6751 10.6751 12.0970 12.0970 12.4485 12.4485 12.6564 12.6564 k = 0.5893-0.0515 0.4666 ( 1688 PWs) bands (ev): -40.1382 -40.1382 -19.1284 -19.1284 -18.6350 -18.6350 -18.6108 -18.6108 -0.4813 -0.4813 6.0743 6.0743 6.3593 6.3593 7.7491 7.7491 10.7208 10.7208 12.0886 12.0886 12.4423 12.4423 12.6340 12.6340 k = 0.5833-0.0481 0.4763 ( 1682 PWs) bands (ev): -40.1382 -40.1382 -19.1284 -19.1284 -18.6348 -18.6348 -18.6111 -18.6111 -0.4791 -0.4791 6.0848 6.0848 6.3698 6.3698 7.6982 7.6982 10.7724 10.7724 12.0784 12.0784 12.4354 12.4354 12.6065 12.6065 k = 0.5774-0.0447 0.4860 ( 1686 PWs) bands (ev): -40.1382 -40.1382 -19.1284 -19.1284 -18.6345 -18.6345 -18.6116 -18.6116 -0.4766 -0.4766 6.0969 6.0969 6.3815 6.3815 7.6425 7.6425 10.8290 10.8290 12.0661 12.0661 12.4281 12.4281 12.5745 12.5745 k = 0.5714-0.0412 0.4957 ( 1695 PWs) bands (ev): -40.1382 -40.1382 -19.1285 -19.1285 -18.6343 -18.6343 -18.6120 -18.6120 -0.4739 -0.4739 6.1106 6.1106 6.3943 6.3943 7.5831 7.5831 10.8898 10.8898 12.0516 12.0516 12.4204 12.4204 12.5392 12.5392 k = 0.5655-0.0378 0.5055 ( 1695 PWs) bands (ev): -40.1382 -40.1382 -19.1285 -19.1285 -18.6340 -18.6340 -18.6125 -18.6125 -0.4711 -0.4711 6.1259 6.1259 6.4081 6.4081 7.5210 7.5210 10.9540 10.9540 12.0346 12.0346 12.4127 12.4127 12.5018 12.5019 k = 0.5595-0.0344 0.5152 ( 1692 PWs) bands (ev): -40.1382 -40.1382 -19.1286 -19.1286 -18.6337 -18.6337 -18.6129 -18.6129 -0.4681 -0.4681 6.1428 6.1428 6.4225 6.4225 7.4571 7.4571 11.0207 11.0207 12.0151 12.0151 12.4052 12.4052 12.4638 12.4638 k = 0.5536-0.0309 0.5249 ( 1690 PWs) bands (ev): -40.1381 -40.1381 -19.1286 -19.1286 -18.6334 -18.6334 -18.6134 -18.6134 -0.4651 -0.4651 6.1613 6.1613 6.4370 6.4370 7.3926 7.3926 11.0893 11.0893 11.9928 11.9928 12.3978 12.3978 12.4264 12.4264 k = 0.5476-0.0275 0.5346 ( 1690 PWs) bands (ev): -40.1381 -40.1381 -19.1287 -19.1287 -18.6331 -18.6331 -18.6139 -18.6139 -0.4620 -0.4620 6.1813 6.1813 6.4513 6.4513 7.3284 7.3284 11.1588 11.1588 11.9677 11.9677 12.3876 12.3876 12.3939 12.3939 k = 0.5417-0.0241 0.5443 ( 1688 PWs) bands (ev): -40.1381 -40.1381 -19.1287 -19.1287 -18.6328 -18.6328 -18.6144 -18.6144 -0.4591 -0.4591 6.2027 6.2027 6.4645 6.4645 7.2658 7.2658 11.2287 11.2287 11.9398 11.9398 12.3559 12.3559 12.3858 12.3858 k = 0.5357-0.0206 0.5541 ( 1689 PWs) bands (ev): -40.1381 -40.1381 -19.1287 -19.1287 -18.6325 -18.6325 -18.6149 -18.6149 -0.4563 -0.4563 6.2256 6.2256 6.4759 6.4759 7.2063 7.2063 11.2980 11.2980 11.9089 11.9089 12.3254 12.3254 12.3804 12.3804 k = 0.5298-0.0172 0.5638 ( 1687 PWs) bands (ev): -40.1381 -40.1381 -19.1288 -19.1288 -18.6322 -18.6322 -18.6153 -18.6153 -0.4537 -0.4537 6.2499 6.2499 6.4841 6.4841 7.1517 7.1517 11.3662 11.3662 11.8751 11.8751 12.2987 12.2987 12.3758 12.3758 k = 0.5238-0.0137 0.5735 ( 1687 PWs) bands (ev): -40.1381 -40.1381 -19.1288 -19.1288 -18.6319 -18.6319 -18.6157 -18.6157 -0.4514 -0.4514 6.2753 6.2753 6.4879 6.4879 7.1037 7.1037 11.4324 11.4324 11.8386 11.8386 12.2762 12.2762 12.3721 12.3721 k = 0.5179-0.0103 0.5832 ( 1688 PWs) bands (ev): -40.1381 -40.1381 -19.1288 -19.1288 -18.6317 -18.6317 -18.6160 -18.6160 -0.4495 -0.4495 6.3014 6.3014 6.4858 6.4858 7.0645 7.0645 11.4956 11.4956 11.7994 11.7994 12.2585 12.2585 12.3693 12.3693 k = 0.5119-0.0069 0.5929 ( 1698 PWs) bands (ev): -40.1381 -40.1381 -19.1289 -19.1289 -18.6316 -18.6316 -18.6163 -18.6163 -0.4481 -0.4481 6.3272 6.3272 6.4773 6.4773 7.0359 7.0359 11.5550 11.5550 11.7578 11.7578 12.2459 12.2459 12.3673 12.3673 k = 0.5060-0.0034 0.6027 ( 1708 PWs) bands (ev): -40.1381 -40.1381 -19.1290 -19.1290 -18.6316 -18.6316 -18.6165 -18.6165 -0.4471 -0.4471 6.3499 6.3499 6.4645 6.4645 7.0190 7.0190 11.6088 11.6088 11.7150 11.7150 12.2386 12.2386 12.3661 12.3661 k = 0.5000-0.0000 0.6124 ( 1708 PWs) bands (ev): -40.1380 -40.1380 -19.1290 -19.1290 -18.6315 -18.6315 -18.6166 -18.6166 -0.4468 -0.4468 6.3609 6.3609 6.4567 6.4567 7.0136 7.0136 11.6434 11.6434 11.6841 11.6841 12.2362 12.2362 12.3657 12.3657 k = 0.5000-0.0000 0.6124 ( 1708 PWs) bands (ev): -40.1380 -40.1380 -19.1290 -19.1290 -18.6315 -18.6315 -18.6166 -18.6166 -0.4468 -0.4468 6.3609 6.3609 6.4567 6.4567 7.0136 7.0136 11.6434 11.6434 11.6841 11.6841 12.2362 12.2362 12.3657 12.3657 k = 0.5000 0.0070 0.6024 ( 1708 PWs) bands (ev): -40.1381 -40.1381 -19.1290 -19.1290 -18.6316 -18.6316 -18.6165 -18.6165 -0.4469 -0.4469 6.3567 6.3567 6.4532 6.4532 7.0209 7.0209 11.6417 11.6417 11.6822 11.6822 12.2422 12.2422 12.3666 12.3666 k = 0.5000 0.0141 0.5925 ( 1698 PWs) bands (ev): -40.1381 -40.1381 -19.1289 -19.1289 -18.6316 -18.6316 -18.6163 -18.6163 -0.4472 -0.4472 6.3419 6.3419 6.4465 6.4465 7.0417 7.0417 11.6364 11.6364 11.6773 11.6773 12.2587 12.2587 12.3699 12.3699 k = 0.5000 0.0211 0.5825 ( 1688 PWs) bands (ev): -40.1381 -40.1381 -19.1288 -19.1288 -18.6317 -18.6317 -18.6159 -18.6159 -0.4477 -0.4477 6.3130 6.3130 6.4431 6.4431 7.0727 7.0727 11.6274 11.6274 11.6710 11.6710 12.2816 12.2816 12.3783 12.3783 k = 0.5000 0.0282 0.5725 ( 1686 PWs) bands (ev): -40.1381 -40.1381 -19.1287 -19.1287 -18.6319 -18.6319 -18.6154 -18.6154 -0.4485 -0.4485 6.2704 6.2704 6.4460 6.4460 7.1104 7.1104 11.6152 11.6152 11.6647 11.6647 12.3029 12.3029 12.3981 12.3981 k = 0.5000 0.0352 0.5626 ( 1692 PWs) bands (ev): -40.1381 -40.1381 -19.1286 -19.1286 -18.6322 -18.6322 -18.6149 -18.6149 -0.4496 -0.4496 6.2179 6.2179 6.4542 6.4542 7.1519 7.1519 11.6012 11.6012 11.6588 11.6588 12.3153 12.3153 12.4346 12.4346 k = 0.5000 0.0422 0.5526 ( 1692 PWs) bands (ev): -40.1382 -40.1382 -19.1285 -19.1285 -18.6324 -18.6324 -18.6143 -18.6143 -0.4508 -0.4508 6.1590 6.1590 6.4665 6.4665 7.1951 7.1951 11.5874 11.5874 11.6532 11.6532 12.3199 12.3199 12.4854 12.4854 k = 0.5000 0.0493 0.5427 ( 1686 PWs) bands (ev): -40.1382 -40.1382 -19.1283 -19.1283 -18.6327 -18.6327 -18.6135 -18.6135 -0.4523 -0.4523 6.0958 6.0958 6.4823 6.4823 7.2383 7.2383 11.5749 11.5749 11.6480 11.6480 12.3202 12.3202 12.5459 12.5459 k = 0.5000 0.0563 0.5327 ( 1686 PWs) bands (ev): -40.1383 -40.1383 -19.1281 -19.1281 -18.6330 -18.6330 -18.6127 -18.6127 -0.4539 -0.4539 6.0299 6.0299 6.5011 6.5011 7.2804 7.2804 11.5648 11.5648 11.6430 11.6430 12.3182 12.3182 12.6131 12.6131 k = 0.5000 0.0634 0.5228 ( 1686 PWs) bands (ev): -40.1383 -40.1383 -19.1279 -19.1279 -18.6333 -18.6333 -18.6118 -18.6118 -0.4558 -0.4558 5.9622 5.9622 6.5226 6.5226 7.3207 7.3207 11.5578 11.5578 11.6383 11.6383 12.3149 12.3149 12.6855 12.6855 k = 0.5000 0.0704 0.5128 ( 1694 PWs) bands (ev): -40.1384 -40.1384 -19.1278 -19.1278 -18.6337 -18.6337 -18.6109 -18.6109 -0.4578 -0.4578 5.8936 5.8936 6.5466 6.5466 7.3585 7.3585 11.5543 11.5543 11.6342 11.6342 12.3106 12.3106 12.7621 12.7621 k = 0.5000 0.0774 0.5028 ( 1694 PWs) bands (ev): -40.1385 -40.1385 -19.1275 -19.1275 -18.6340 -18.6340 -18.6099 -18.6099 -0.4600 -0.4600 5.8246 5.8246 6.5729 6.5729 7.3936 7.3936 11.5545 11.5545 11.6306 11.6306 12.3057 12.3057 12.8422 12.8422 k = 0.5000 0.0845 0.4929 ( 1694 PWs) bands (ev): -40.1385 -40.1385 -19.1273 -19.1273 -18.6344 -18.6344 -18.6089 -18.6089 -0.4623 -0.4623 5.7556 5.7556 6.6015 6.6015 7.4255 7.4255 11.5586 11.5586 11.6279 11.6279 12.3004 12.3004 12.9255 12.9255 k = 0.5000 0.0915 0.4829 ( 1694 PWs) bands (ev): -40.1386 -40.1386 -19.1270 -19.1270 -18.6347 -18.6347 -18.6078 -18.6078 -0.4648 -0.4648 5.6871 5.6871 6.6321 6.6321 7.4543 7.4543 11.5664 11.5664 11.6261 11.6261 12.2948 12.2948 13.0116 13.0116 k = 0.5000 0.0986 0.4730 ( 1698 PWs) bands (ev): -40.1387 -40.1387 -19.1268 -19.1268 -18.6350 -18.6350 -18.6067 -18.6067 -0.4674 -0.4674 5.6192 5.6192 6.6646 6.6646 7.4797 7.4797 11.5777 11.5777 11.6255 11.6255 12.2890 12.2890 13.1001 13.1001 k = 0.5000 0.1056 0.4630 ( 1696 PWs) bands (ev): -40.1388 -40.1388 -19.1265 -19.1265 -18.6353 -18.6353 -18.6055 -18.6055 -0.4700 -0.4700 5.5523 5.5523 6.6989 6.6989 7.5019 7.5019 11.5919 11.5919 11.6266 11.6266 12.2832 12.2832 13.1753 13.1753 k = 0.5000 0.1127 0.4531 ( 1700 PWs) bands (ev): -40.1389 -40.1389 -19.1263 -19.1263 -18.6357 -18.6357 -18.6043 -18.6043 -0.4728 -0.4728 5.4865 5.4865 6.7347 6.7347 7.5207 7.5207 11.6075 11.6075 11.6308 11.6308 12.2774 12.2774 13.2292 13.2292 k = 0.5000 0.1197 0.4431 ( 1694 PWs) bands (ev): -40.1390 -40.1390 -19.1260 -19.1260 -18.6359 -18.6359 -18.6031 -18.6031 -0.4756 -0.4756 5.4221 5.4221 6.7720 6.7720 7.5366 7.5366 11.6198 11.6198 11.6423 11.6423 12.2719 12.2719 13.2842 13.2842 k = 0.5000 0.1267 0.4331 ( 1692 PWs) bands (ev): -40.1391 -40.1391 -19.1257 -19.1257 -18.6362 -18.6362 -18.6019 -18.6019 -0.4785 -0.4785 5.3593 5.3593 6.8105 6.8105 7.5494 7.5494 11.6271 11.6271 11.6624 11.6624 12.2667 12.2667 13.3402 13.3402 k = 0.5000 0.1338 0.4232 ( 1694 PWs) bands (ev): -40.1391 -40.1391 -19.1254 -19.1254 -18.6365 -18.6365 -18.6007 -18.6007 -0.4814 -0.4814 5.2982 5.2982 6.8501 6.8501 7.5594 7.5594 11.6336 11.6336 11.6866 11.6866 12.2621 12.2621 13.3966 13.3966 k = 0.5000 0.1408 0.4132 ( 1692 PWs) bands (ev): -40.1392 -40.1392 -19.1252 -19.1252 -18.6367 -18.6367 -18.5994 -18.5994 -0.4843 -0.4843 5.2390 5.2390 6.8905 6.8905 7.5669 7.5669 11.6409 11.6409 11.7129 11.7129 12.2582 12.2582 13.4531 13.4531 k = 0.5000 0.1479 0.4033 ( 1690 PWs) bands (ev): -40.1393 -40.1393 -19.1249 -19.1249 -18.6369 -18.6369 -18.5982 -18.5982 -0.4872 -0.4872 5.1817 5.1817 6.9315 6.9315 7.5721 7.5721 11.6494 11.6494 11.7401 11.7401 12.2552 12.2552 13.5089 13.5089 k = 0.5000 0.1549 0.3933 ( 1694 PWs) bands (ev): -40.1394 -40.1394 -19.1246 -19.1246 -18.6372 -18.6372 -18.5970 -18.5970 -0.4901 -0.4901 5.1265 5.1265 6.9728 6.9728 7.5753 7.5753 11.6593 11.6593 11.7676 11.7676 12.2533 12.2533 13.5634 13.5634 k = 0.5000 0.1619 0.3834 ( 1694 PWs) bands (ev): -40.1395 -40.1395 -19.1244 -19.1244 -18.6374 -18.6374 -18.5959 -18.5959 -0.4930 -0.4930 5.0735 5.0735 7.0142 7.0142 7.5766 7.5766 11.6706 11.6706 11.7947 11.7947 12.2528 12.2528 13.6155 13.6155 k = 0.5000 0.1690 0.3734 ( 1694 PWs) bands (ev): -40.1396 -40.1396 -19.1241 -19.1241 -18.6376 -18.6376 -18.5947 -18.5947 -0.4958 -0.4958 5.0229 5.0229 7.0556 7.0556 7.5765 7.5765 11.6835 11.6835 11.8207 11.8207 12.2538 12.2538 13.6642 13.6642 k = 0.5000 0.1760 0.3634 ( 1700 PWs) bands (ev): -40.1397 -40.1397 -19.1239 -19.1239 -18.6378 -18.6378 -18.5936 -18.5936 -0.4985 -0.4985 4.9747 4.9747 7.0965 7.0965 7.5751 7.5751 11.6978 11.6978 11.8451 11.8451 12.2566 12.2566 13.7082 13.7082 k = 0.5000 0.1831 0.3535 ( 1700 PWs) bands (ev): -40.1398 -40.1398 -19.1237 -19.1237 -18.6380 -18.6380 -18.5925 -18.5925 -0.5012 -0.5012 4.9290 4.9290 7.1366 7.1366 7.5728 7.5728 11.7137 11.7137 11.8674 11.8674 12.2614 12.2614 13.7459 13.7459 k = 0.5000 0.1901 0.3435 ( 1704 PWs) bands (ev): -40.1399 -40.1399 -19.1235 -19.1235 -18.6382 -18.6382 -18.5914 -18.5914 -0.5037 -0.5037 4.8859 4.8859 7.1757 7.1757 7.5697 7.5697 11.7309 11.7309 11.8872 11.8872 12.2682 12.2682 13.7757 13.7757 k = 0.5000 0.1971 0.3336 ( 1704 PWs) bands (ev): -40.1400 -40.1400 -19.1233 -19.1233 -18.6384 -18.6384 -18.5904 -18.5904 -0.5062 -0.5062 4.8455 4.8455 7.2136 7.2136 7.5662 7.5662 11.7494 11.7494 11.9043 11.9043 12.2769 12.2769 13.7961 13.7961 k = 0.5000 0.2042 0.3236 ( 1702 PWs) bands (ev): -40.1400 -40.1400 -19.1231 -19.1231 -18.6385 -18.6385 -18.5894 -18.5894 -0.5085 -0.5085 4.8078 4.8078 7.2497 7.2497 7.5626 7.5626 11.7691 11.7691 11.9186 11.9186 12.2873 12.2873 13.8060 13.8060 k = 0.5000 0.2112 0.3137 ( 1702 PWs) bands (ev): -40.1401 -40.1401 -19.1229 -19.1229 -18.6386 -18.6386 -18.5885 -18.5885 -0.5107 -0.5107 4.7728 4.7728 7.2838 7.2838 7.5590 7.5590 11.7897 11.7897 11.9302 11.9302 12.2991 12.2991 13.8051 13.8051 k = 0.5000 0.2183 0.3037 ( 1700 PWs) bands (ev): -40.1402 -40.1402 -19.1227 -19.1227 -18.6388 -18.6388 -18.5876 -18.5876 -0.5127 -0.5127 4.7408 4.7408 7.3155 7.3155 7.5558 7.5558 11.8110 11.8110 11.9394 11.9394 12.3119 12.3119 13.7937 13.7937 k = 0.5000 0.2253 0.2937 ( 1700 PWs) bands (ev): -40.1403 -40.1403 -19.1225 -19.1225 -18.6389 -18.6389 -18.5868 -18.5868 -0.5146 -0.5146 4.7116 4.7116 7.3444 7.3444 7.5532 7.5532 11.8327 11.8327 11.9465 11.9465 12.3250 12.3250 13.7734 13.7734 k = 0.5000 0.2323 0.2838 ( 1696 PWs) bands (ev): -40.1403 -40.1403 -19.1224 -19.1224 -18.6390 -18.6390 -18.5861 -18.5861 -0.5163 -0.5163 4.6854 4.6854 7.3700 7.3700 7.5515 7.5515 11.8544 11.8544 11.9519 11.9519 12.3382 12.3382 13.7464 13.7464 k = 0.5000 0.2394 0.2738 ( 1696 PWs) bands (ev): -40.1404 -40.1404 -19.1223 -19.1223 -18.6391 -18.6391 -18.5855 -18.5855 -0.5178 -0.5178 4.6622 4.6622 7.3920 7.3920 7.5510 7.5510 11.8757 11.8757 11.9559 11.9559 12.3508 12.3508 13.7150 13.7150 k = 0.5000 0.2464 0.2639 ( 1698 PWs) bands (ev): -40.1404 -40.1404 -19.1222 -19.1222 -18.6391 -18.6391 -18.5849 -18.5849 -0.5191 -0.5191 4.6420 4.6420 7.4100 7.4100 7.5519 7.5519 11.8960 11.8960 11.9587 11.9587 12.3625 12.3625 13.6818 13.6818 k = 0.5000 0.2535 0.2539 ( 1698 PWs) bands (ev): -40.1404 -40.1404 -19.1221 -19.1221 -18.6392 -18.6392 -18.5844 -18.5844 -0.5203 -0.5203 4.6248 4.6248 7.4241 7.4241 7.5541 7.5541 11.9147 11.9147 11.9607 11.9607 12.3729 12.3729 13.6493 13.6493 k = 0.5000 0.2605 0.2440 ( 1700 PWs) bands (ev): -40.1405 -40.1405 -19.1220 -19.1220 -18.6393 -18.6393 -18.5840 -18.5840 -0.5212 -0.5212 4.6107 4.6107 7.4345 7.4345 7.5572 7.5572 11.9312 11.9312 11.9621 11.9621 12.3818 12.3818 13.6196 13.6196 k = 0.5000 0.2676 0.2340 ( 1698 PWs) bands (ev): -40.1405 -40.1405 -19.1219 -19.1219 -18.6393 -18.6393 -18.5837 -18.5837 -0.5219 -0.5219 4.5998 4.5998 7.4416 7.4416 7.5607 7.5607 11.9449 11.9449 11.9631 11.9631 12.3890 12.3890 13.5945 13.5945 k = 0.5000 0.2746 0.2240 ( 1694 PWs) bands (ev): -40.1405 -40.1405 -19.1219 -19.1219 -18.6393 -18.6393 -18.5834 -18.5834 -0.5225 -0.5225 4.5919 4.5919 7.4461 7.4461 7.5638 7.5638 11.9550 11.9550 11.9639 11.9639 12.3942 12.3942 13.5755 13.5755 k = 0.5000 0.2816 0.2141 ( 1694 PWs) bands (ev): -40.1405 -40.1405 -19.1219 -19.1219 -18.6393 -18.6393 -18.5833 -18.5833 -0.5228 -0.5228 4.5872 4.5872 7.4486 7.4486 7.5660 7.5660 11.9607 11.9607 11.9648 11.9648 12.3973 12.3973 13.5636 13.5636 k = 0.5000 0.2887 0.2041 ( 1694 PWs) bands (ev): -40.1405 -40.1405 -19.1218 -19.1218 -18.6394 -18.6394 -18.5832 -18.5832 -0.5229 -0.5229 4.5857 4.5857 7.4494 7.4494 7.5668 7.5668 11.9621 11.9621 11.9656 11.9656 12.3984 12.3984 13.5596 13.5596 k = 0.5000 0.2887 0.2041 ( 1694 PWs) bands (ev): -40.1405 -40.1405 -19.1218 -19.1218 -18.6394 -18.6394 -18.5832 -18.5832 -0.5229 -0.5229 4.5857 4.5857 7.4494 7.4494 7.5668 7.5668 11.9621 11.9621 11.9656 11.9656 12.3984 12.3984 13.5596 13.5596 k = 0.4965 0.2867 0.2155 ( 1694 PWs) bands (ev): -40.1405 -40.1405 -19.1219 -19.1219 -18.6393 -18.6393 -18.5833 -18.5833 -0.5228 -0.5228 4.5872 4.5872 7.4486 7.4486 7.5660 7.5660 11.9608 11.9608 11.9648 11.9648 12.3974 12.3974 13.5635 13.5635 k = 0.4931 0.2847 0.2268 ( 1694 PWs) bands (ev): -40.1405 -40.1405 -19.1219 -19.1219 -18.6393 -18.6393 -18.5834 -18.5834 -0.5225 -0.5225 4.5918 4.5918 7.4462 7.4462 7.5639 7.5639 11.9551 11.9551 11.9639 11.9639 12.3943 12.3943 13.5750 13.5750 k = 0.4896 0.2827 0.2381 ( 1698 PWs) bands (ev): -40.1405 -40.1405 -19.1219 -19.1219 -18.6393 -18.6393 -18.5837 -18.5837 -0.5220 -0.5220 4.5994 4.5994 7.4418 7.4418 7.5608 7.5608 11.9452 11.9452 11.9633 11.9633 12.3892 12.3892 13.5936 13.5936 k = 0.4861 0.2807 0.2495 ( 1699 PWs) bands (ev): -40.1405 -40.1405 -19.1220 -19.1220 -18.6393 -18.6393 -18.5840 -18.5840 -0.5212 -0.5212 4.6101 4.6101 7.4349 7.4349 7.5574 7.5574 11.9317 11.9317 11.9626 11.9626 12.3823 12.3823 13.6181 13.6181 k = 0.4826 0.2787 0.2608 ( 1701 PWs) bands (ev): -40.1404 -40.1404 -19.1221 -19.1221 -18.6392 -18.6392 -18.5844 -18.5844 -0.5203 -0.5203 4.6237 4.6237 7.4248 7.4248 7.5543 7.5543 11.9150 11.9150 11.9619 11.9619 12.3735 12.3735 13.6471 13.6471 k = 0.4792 0.2766 0.2722 ( 1699 PWs) bands (ev): -40.1404 -40.1404 -19.1222 -19.1222 -18.6392 -18.6392 -18.5849 -18.5849 -0.5192 -0.5192 4.6404 4.6404 7.4110 7.4110 7.5523 7.5523 11.8957 11.8957 11.9610 11.9610 12.3632 12.3632 13.6790 13.6790 k = 0.4757 0.2746 0.2835 ( 1695 PWs) bands (ev): -40.1404 -40.1404 -19.1222 -19.1222 -18.6391 -18.6391 -18.5854 -18.5854 -0.5179 -0.5179 4.6601 4.6601 7.3932 7.3932 7.5518 7.5518 11.8741 11.8741 11.9601 11.9601 12.3515 12.3515 13.7115 13.7115 k = 0.4722 0.2726 0.2948 ( 1699 PWs) bands (ev): -40.1403 -40.1403 -19.1224 -19.1224 -18.6390 -18.6390 -18.5861 -18.5861 -0.5164 -0.5164 4.6827 4.6827 7.3713 7.3713 7.5528 7.5528 11.8507 11.8507 11.9592 11.9592 12.3386 12.3386 13.7424 13.7424 k = 0.4688 0.2706 0.3062 ( 1695 PWs) bands (ev): -40.1403 -40.1403 -19.1225 -19.1225 -18.6389 -18.6389 -18.5867 -18.5867 -0.5148 -0.5148 4.7082 4.7082 7.3455 7.3455 7.5555 7.5555 11.8257 11.8257 11.9583 11.9583 12.3248 12.3248 13.7687 13.7687 k = 0.4653 0.2686 0.3175 ( 1699 PWs) bands (ev): -40.1402 -40.1402 -19.1227 -19.1227 -18.6388 -18.6388 -18.5875 -18.5875 -0.5130 -0.5130 4.7366 4.7366 7.3161 7.3161 7.5595 7.5595 11.7992 11.7992 11.9575 11.9575 12.3105 12.3105 13.7879 13.7879 k = 0.4618 0.2666 0.3289 ( 1701 PWs) bands (ev): -40.1401 -40.1401 -19.1228 -19.1228 -18.6387 -18.6387 -18.5884 -18.5884 -0.5110 -0.5110 4.7678 4.7678 7.2835 7.2835 7.5647 7.5647 11.7714 11.7714 11.9568 11.9568 12.2960 12.2960 13.7973 13.7973 k = 0.4583 0.2646 0.3402 ( 1701 PWs) bands (ev): -40.1401 -40.1401 -19.1230 -19.1230 -18.6385 -18.6385 -18.5893 -18.5893 -0.5089 -0.5089 4.8018 4.8018 7.2479 7.2479 7.5711 7.5711 11.7420 11.7420 11.9563 11.9563 12.2817 12.2817 13.7950 13.7950 k = 0.4549 0.2626 0.3515 ( 1704 PWs) bands (ev): -40.1400 -40.1400 -19.1232 -19.1232 -18.6384 -18.6384 -18.5902 -18.5902 -0.5067 -0.5067 4.8386 4.8386 7.2098 7.2098 7.5784 7.5784 11.7110 11.7110 11.9560 11.9560 12.2679 12.2679 13.7800 13.7800 k = 0.4514 0.2606 0.3629 ( 1704 PWs) bands (ev): -40.1399 -40.1399 -19.1234 -19.1234 -18.6383 -18.6383 -18.5912 -18.5912 -0.5044 -0.5044 4.8780 4.8780 7.1693 7.1693 7.5866 7.5866 11.6783 11.6783 11.9561 11.9561 12.2553 12.2553 13.7526 13.7526 k = 0.4479 0.2586 0.3742 ( 1698 PWs) bands (ev): -40.1398 -40.1398 -19.1236 -19.1236 -18.6381 -18.6381 -18.5922 -18.5922 -0.5019 -0.5019 4.9200 4.9200 7.1268 7.1268 7.5957 7.5957 11.6435 11.6435 11.9564 11.9564 12.2442 12.2442 13.7142 13.7142 k = 0.4444 0.2566 0.3856 ( 1700 PWs) bands (ev): -40.1397 -40.1397 -19.1239 -19.1239 -18.6379 -18.6379 -18.5933 -18.5933 -0.4994 -0.4994 4.9646 4.9646 7.0825 7.0825 7.6054 7.6054 11.6065 11.6065 11.9572 11.9572 12.2349 12.2349 13.6667 13.6667 k = 0.4410 0.2546 0.3969 ( 1698 PWs) bands (ev): -40.1396 -40.1396 -19.1241 -19.1241 -18.6377 -18.6377 -18.5944 -18.5944 -0.4969 -0.4969 5.0116 5.0116 7.0366 7.0366 7.6159 7.6159 11.5672 11.5672 11.9585 11.9585 12.2279 12.2279 13.6121 13.6121 k = 0.4375 0.2526 0.4082 ( 1697 PWs) bands (ev): -40.1396 -40.1396 -19.1243 -19.1243 -18.6376 -18.6376 -18.5955 -18.5955 -0.4943 -0.4943 5.0610 5.0610 6.9894 6.9894 7.6270 7.6270 11.5254 11.5254 11.9603 11.9603 12.2234 12.2234 13.5525 13.5525 k = 0.4340 0.2506 0.4196 ( 1702 PWs) bands (ev): -40.1395 -40.1395 -19.1246 -19.1246 -18.6374 -18.6374 -18.5966 -18.5966 -0.4918 -0.4918 5.1127 5.1127 6.9410 6.9410 7.6386 7.6386 11.4811 11.4811 11.9627 11.9627 12.2216 12.2216 13.4896 13.4896 k = 0.4306 0.2486 0.4309 ( 1700 PWs) bands (ev): -40.1394 -40.1394 -19.1248 -19.1248 -18.6372 -18.6372 -18.5977 -18.5977 -0.4893 -0.4893 5.1666 5.1666 6.8918 6.8918 7.6508 7.6508 11.4344 11.4344 11.9658 11.9658 12.2226 12.2226 13.4248 13.4248 k = 0.4271 0.2466 0.4423 ( 1700 PWs) bands (ev): -40.1393 -40.1393 -19.1251 -19.1251 -18.6370 -18.6370 -18.5989 -18.5989 -0.4868 -0.4868 5.2226 5.2226 6.8419 6.8419 7.6635 7.6635 11.3854 11.3854 11.9695 11.9695 12.2265 12.2265 13.3591 13.3591 k = 0.4236 0.2446 0.4536 ( 1700 PWs) bands (ev): -40.1392 -40.1392 -19.1254 -19.1254 -18.6368 -18.6368 -18.6000 -18.6000 -0.4845 -0.4845 5.2806 5.2806 6.7916 6.7916 7.6767 7.6767 11.3344 11.3344 11.9739 11.9739 12.2332 12.2332 13.2936 13.2936 k = 0.4201 0.2426 0.4649 ( 1698 PWs) bands (ev): -40.1391 -40.1391 -19.1256 -19.1256 -18.6366 -18.6366 -18.6011 -18.6011 -0.4823 -0.4823 5.3405 5.3405 6.7410 6.7410 7.6904 7.6904 11.2816 11.2816 11.9791 11.9791 12.2427 12.2427 13.2289 13.2289 k = 0.4167 0.2406 0.4763 ( 1700 PWs) bands (ev): -40.1390 -40.1390 -19.1259 -19.1259 -18.6365 -18.6365 -18.6021 -18.6021 -0.4802 -0.4802 5.4022 5.4022 6.6903 6.6903 7.7046 7.7046 11.2272 11.2272 11.9851 11.9851 12.2548 12.2548 13.1656 13.1656 k = 0.4132 0.2386 0.4876 ( 1696 PWs) bands (ev): -40.1389 -40.1389 -19.1262 -19.1262 -18.6363 -18.6363 -18.6031 -18.6031 -0.4784 -0.4784 5.4655 5.4655 6.6398 6.6398 7.7192 7.7192 11.1717 11.1717 11.9919 11.9919 12.2694 12.2694 13.1040 13.1040 k = 0.4097 0.2366 0.4990 ( 1696 PWs) bands (ev): -40.1388 -40.1388 -19.1264 -19.1264 -18.6362 -18.6362 -18.6041 -18.6041 -0.4769 -0.4769 5.5301 5.5301 6.5897 6.5897 7.7342 7.7342 11.1153 11.1153 11.9995 11.9995 12.2863 12.2863 13.0446 13.0446 k = 0.4062 0.2345 0.5103 ( 1692 PWs) bands (ev): -40.1388 -40.1388 -19.1267 -19.1267 -18.6360 -18.6360 -18.6050 -18.6050 -0.4757 -0.4757 5.5961 5.5961 6.5403 6.5403 7.7497 7.7497 11.0583 11.0583 12.0079 12.0079 12.3053 12.3053 12.9878 12.9878 k = 0.4028 0.2325 0.5217 ( 1696 PWs) bands (ev): -40.1387 -40.1387 -19.1269 -19.1269 -18.6359 -18.6359 -18.6059 -18.6059 -0.4748 -0.4748 5.6630 5.6630 6.4917 6.4917 7.7654 7.7654 11.0010 11.0010 12.0172 12.0172 12.3260 12.3260 12.9338 12.9338 k = 0.3993 0.2305 0.5330 ( 1692 PWs) bands (ev): -40.1386 -40.1386 -19.1272 -19.1272 -18.6358 -18.6358 -18.6066 -18.6066 -0.4744 -0.4744 5.7305 5.7305 6.4445 6.4445 7.7816 7.7816 10.9439 10.9439 12.0272 12.0272 12.3483 12.3483 12.8830 12.8830 k = 0.3958 0.2285 0.5443 ( 1694 PWs) bands (ev): -40.1385 -40.1385 -19.1274 -19.1274 -18.6357 -18.6357 -18.6074 -18.6074 -0.4744 -0.4744 5.7981 5.7981 6.3991 6.3991 7.7982 7.7982 10.8870 10.8870 12.0380 12.0380 12.3716 12.3716 12.8359 12.8359 k = 0.3924 0.2265 0.5557 ( 1692 PWs) bands (ev): -40.1385 -40.1385 -19.1276 -19.1276 -18.6356 -18.6356 -18.6080 -18.6080 -0.4749 -0.4749 5.8650 5.8650 6.3566 6.3566 7.8151 7.8151 10.8307 10.8307 12.0495 12.0495 12.3952 12.3952 12.7932 12.7932 k = 0.3889 0.2245 0.5670 ( 1690 PWs) bands (ev): -40.1384 -40.1384 -19.1278 -19.1278 -18.6356 -18.6356 -18.6085 -18.6085 -0.4761 -0.4761 5.9294 5.9294 6.3185 6.3185 7.8325 7.8325 10.7752 10.7752 12.0617 12.0617 12.4182 12.4182 12.7560 12.7560 k = 0.3854 0.2225 0.5784 ( 1686 PWs) bands (ev): -40.1384 -40.1384 -19.1279 -19.1279 -18.6356 -18.6356 -18.6089 -18.6089 -0.4779 -0.4779 5.9878 5.9878 6.2886 6.2886 7.8501 7.8501 10.7206 10.7206 12.0745 12.0745 12.4390 12.4390 12.7257 12.7257 k = 0.3819 0.2205 0.5897 ( 1690 PWs) bands (ev): -40.1383 -40.1383 -19.1281 -19.1281 -18.6356 -18.6356 -18.6093 -18.6093 -0.4805 -0.4805 6.0322 6.0322 6.2746 6.2746 7.8681 7.8681 10.6670 10.6670 12.0876 12.0876 12.4552 12.4552 12.7048 12.7048 k = 0.3785 0.2185 0.6010 ( 1682 PWs) bands (ev): -40.1383 -40.1383 -19.1282 -19.1282 -18.6356 -18.6356 -18.6095 -18.6095 -0.4838 -0.4838 6.0517 6.0517 6.2877 6.2877 7.8866 7.8866 10.6147 10.6147 12.1011 12.1011 12.4639 12.4639 12.6962 12.6962 k = 0.3750 0.2165 0.6124 ( 1682 PWs) bands (ev): -40.1383 -40.1383 -19.1282 -19.1282 -18.6356 -18.6356 -18.6097 -18.6097 -0.4879 -0.4879 6.0451 6.0451 6.3291 6.3291 7.9054 7.9054 10.5636 10.5636 12.1148 12.1148 12.4637 12.4637 12.7013 12.7013 k = 0.6250-0.0722 0.4082 ( 1682 PWs) bands (ev): -40.1383 -40.1383 -19.1282 -19.1282 -18.6356 -18.6356 -18.6097 -18.6097 -0.4879 -0.4879 6.0451 6.0451 6.3291 6.3291 7.9054 7.9054 10.5636 10.5636 12.1148 12.1148 12.4637 12.4637 12.7013 12.7013 k = 0.6190-0.0825 0.4082 ( 1682 PWs) bands (ev): -40.1382 -40.1382 -19.1284 -19.1284 -18.6357 -18.6357 -18.6099 -18.6099 -0.4962 -0.4962 6.0172 6.0172 6.4212 6.4212 7.9385 7.9385 10.4775 10.4775 12.1376 12.1376 12.4561 12.4561 12.7210 12.7210 k = 0.6131-0.0928 0.4082 ( 1692 PWs) bands (ev): -40.1382 -40.1382 -19.1285 -19.1285 -18.6358 -18.6358 -18.6100 -18.6100 -0.5054 -0.5054 5.9896 5.9896 6.5182 6.5182 7.9729 7.9729 10.3923 10.3923 12.1594 12.1594 12.4485 12.4485 12.7317 12.7317 k = 0.6071-0.1031 0.4082 ( 1692 PWs) bands (ev): -40.1382 -40.1382 -19.1286 -19.1286 -18.6359 -18.6359 -18.6101 -18.6101 -0.5151 -0.5151 5.9630 5.9630 6.6194 6.6194 8.0082 8.0082 10.3078 10.3078 12.1801 12.1801 12.4410 12.4410 12.6261 12.6261 k = 0.6012-0.1134 0.4082 ( 1692 PWs) bands (ev): -40.1381 -40.1381 -19.1287 -19.1287 -18.6361 -18.6361 -18.6101 -18.6101 -0.5253 -0.5253 5.9376 5.9376 6.7240 6.7240 8.0444 8.0444 10.2241 10.2241 12.1997 12.1997 12.4336 12.4336 12.5231 12.5231 k = 0.5952-0.1237 0.4082 ( 1692 PWs) bands (ev): -40.1381 -40.1381 -19.1288 -19.1288 -18.6362 -18.6362 -18.6100 -18.6100 -0.5357 -0.5357 5.9136 5.9136 6.8316 6.8316 8.0812 8.0812 10.1411 10.1411 12.2182 12.2182 12.4230 12.4230 12.4266 12.4266 k = 0.5893-0.1340 0.4082 ( 1692 PWs) bands (ev): -40.1381 -40.1381 -19.1288 -19.1288 -18.6364 -18.6364 -18.6099 -18.6099 -0.5463 -0.5463 5.8909 5.8909 6.9418 6.9418 8.1184 8.1184 10.0586 10.0586 12.2353 12.2353 12.3267 12.3267 12.4195 12.4195 k = 0.5833-0.1443 0.4082 ( 1692 PWs) bands (ev): -40.1381 -40.1381 -19.1289 -19.1289 -18.6366 -18.6366 -18.6097 -18.6097 -0.5569 -0.5569 5.8697 5.8697 7.0541 7.0541 8.1558 8.1558 9.9765 9.9765 12.2311 12.2311 12.2540 12.2540 12.4129 12.4129 k = 0.5774-0.1546 0.4082 ( 1692 PWs) bands (ev): -40.1381 -40.1381 -19.1289 -19.1289 -18.6368 -18.6368 -18.6095 -18.6095 -0.5673 -0.5673 5.8499 5.8499 7.1680 7.1680 8.1930 8.1930 9.8946 9.8946 12.1435 12.1435 12.2676 12.2676 12.4065 12.4065 k = 0.5714-0.1650 0.4082 ( 1688 PWs) bands (ev): -40.1381 -40.1381 -19.1289 -19.1289 -18.6370 -18.6370 -18.6092 -18.6092 -0.5774 -0.5774 5.8316 5.8316 7.2833 7.2833 8.2298 8.2298 9.8128 9.8128 12.0587 12.0587 12.2814 12.2814 12.4006 12.4006 k = 0.5655-0.1753 0.4082 ( 1694 PWs) bands (ev): -40.1381 -40.1381 -19.1290 -19.1290 -18.6373 -18.6373 -18.6090 -18.6090 -0.5872 -0.5872 5.8147 5.8147 7.3992 7.3992 8.2659 8.2659 9.7307 9.7307 11.9783 11.9783 12.2943 12.2943 12.3950 12.3950 k = 0.5595-0.1856 0.4082 ( 1694 PWs) bands (ev): -40.1381 -40.1381 -19.1290 -19.1290 -18.6375 -18.6375 -18.6088 -18.6088 -0.5964 -0.5964 5.7993 5.7993 7.5156 7.5156 8.3010 8.3010 9.6483 9.6483 11.9029 11.9029 12.3060 12.3060 12.3898 12.3898 k = 0.5536-0.1959 0.4082 ( 1694 PWs) bands (ev): -40.1381 -40.1381 -19.1290 -19.1290 -18.6377 -18.6377 -18.6085 -18.6085 -0.6051 -0.6051 5.7854 5.7854 7.6317 7.6317 8.3348 8.3348 9.5653 9.5653 11.8329 11.8329 12.3165 12.3165 12.3852 12.3852 k = 0.5476-0.2062 0.4082 ( 1694 PWs) bands (ev): -40.1381 -40.1381 -19.1290 -19.1290 -18.6379 -18.6379 -18.6083 -18.6083 -0.6131 -0.6131 5.7729 5.7729 7.7471 7.7471 8.3669 8.3669 9.4816 9.4816 11.7687 11.7687 12.3259 12.3259 12.3810 12.3810 k = 0.5417-0.2165 0.4082 ( 1702 PWs) bands (ev): -40.1381 -40.1381 -19.1291 -19.1291 -18.6381 -18.6381 -18.6080 -18.6080 -0.6204 -0.6204 5.7619 5.7619 7.8608 7.8608 8.3972 8.3972 9.3970 9.3970 11.7106 11.7106 12.3340 12.3340 12.3774 12.3774 k = 0.5357-0.2268 0.4082 ( 1702 PWs) bands (ev): -40.1380 -40.1380 -19.1291 -19.1291 -18.6382 -18.6382 -18.6078 -18.6078 -0.6268 -0.6268 5.7524 5.7524 7.9721 7.9721 8.4255 8.4255 9.3117 9.3117 11.6592 11.6592 12.3409 12.3409 12.3745 12.3745 k = 0.5298-0.2371 0.4082 ( 1698 PWs) bands (ev): -40.1380 -40.1380 -19.1291 -19.1291 -18.6384 -18.6384 -18.6076 -18.6076 -0.6323 -0.6323 5.7443 5.7443 8.0793 8.0793 8.4520 8.4520 9.2259 9.2259 11.6149 11.6149 12.3464 12.3464 12.3722 12.3722 k = 0.5238-0.2474 0.4082 ( 1698 PWs) bands (ev): -40.1380 -40.1380 -19.1291 -19.1291 -18.6385 -18.6385 -18.6075 -18.6075 -0.6368 -0.6368 5.7377 5.7377 8.1800 8.1800 8.4776 8.4776 9.1402 9.1402 11.5779 11.5779 12.3505 12.3505 12.3708 12.3708 k = 0.5179-0.2577 0.4082 ( 1698 PWs) bands (ev): -40.1380 -40.1380 -19.1291 -19.1291 -18.6386 -18.6386 -18.6073 -18.6073 -0.6404 -0.6404 5.7326 5.7326 8.2696 8.2696 8.5044 8.5044 9.0563 9.0563 11.5488 11.5488 12.3532 12.3532 12.3702 12.3702 k = 0.5119-0.2681 0.4082 ( 1698 PWs) bands (ev): -40.1380 -40.1380 -19.1291 -19.1291 -18.6387 -18.6387 -18.6072 -18.6072 -0.6430 -0.6430 5.7289 5.7289 8.3399 8.3399 8.5359 8.5359 8.9782 8.9782 11.5278 11.5278 12.3546 12.3546 12.3703 12.3703 k = 0.5060-0.2784 0.4082 ( 1700 PWs) bands (ev): -40.1380 -40.1380 -19.1291 -19.1291 -18.6387 -18.6387 -18.6072 -18.6072 -0.6446 -0.6446 5.7267 5.7267 8.3825 8.3825 8.5704 8.5704 8.9155 8.9155 11.5151 11.5151 12.3552 12.3552 12.3706 12.3706 k = 0.5000-0.2887 0.4082 ( 1692 PWs) bands (ev): -40.1380 -40.1380 -19.1291 -19.1291 -18.6387 -18.6387 -18.6071 -18.6071 -0.6451 -0.6451 5.7260 5.7260 8.3960 8.3960 8.5880 8.5880 8.8893 8.8893 11.5108 11.5108 12.3553 12.3553 12.3707 12.3707 Writing output data file ScAs.save init_run : 0.15s CPU 0.27s WALL ( 1 calls) electrons : 41.19s CPU 42.39s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 41.19s CPU 42.39s 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 : 0.02s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 384 calls) cegterg : 37.85s CPU 38.72s WALL ( 418 calls) Called by sum_band: Called by *egterg: h_psi : 19.06s CPU 19.49s WALL ( 7071 calls) s_psi : 0.59s CPU 0.60s WALL ( 7071 calls) g_psi : 0.06s CPU 0.06s WALL ( 6269 calls) cdiaghg : 17.50s CPU 17.89s WALL ( 6653 calls) cegterg:over : 1.12s CPU 1.19s WALL ( 6269 calls) cegterg:upda : 0.79s CPU 0.88s WALL ( 6269 calls) cegterg:last : 0.50s CPU 0.51s WALL ( 1303 calls) cdiaghg:chol : 0.87s CPU 0.91s WALL ( 6653 calls) cdiaghg:inve : 0.22s CPU 0.26s WALL ( 6653 calls) cdiaghg:para : 1.14s CPU 1.21s WALL ( 13306 calls) Called by h_psi: h_psi:vloc : 17.52s CPU 18.01s WALL ( 7071 calls) h_psi:vnl : 1.49s CPU 1.45s WALL ( 7071 calls) add_vuspsi : 0.76s CPU 0.76s WALL ( 7071 calls) General routines calbec : 0.69s CPU 0.67s WALL ( 7071 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 16.06s CPU 16.61s WALL ( 399740 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.05s CPU 0.11s WALL ( 768 calls) Parallel routines fft_scatter : 8.14s CPU 8.16s WALL ( 399763 calls) PWSCF : 48.42s CPU 58.92s WALL This run was terminated on: 13:23:30 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=