Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:54: 9 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: ./CdS.save/ file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 64 16 5 2056 252 42 Max 65 17 6 2060 267 46 Sum 2335 583 187 74129 9305 1591 bravais-lattice index = 14 lattice parameter (alat) = 7.2625 a.u. unit-cell volume = 270.8539 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 639.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.262454 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 S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 S 6.00 32.06500 S( 1.00) Cd 12.00 112.41100 Cd( 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= 386 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025907 k( 2) = ( 0.0086207 -0.0049772 0.0070388), wk = 0.0025907 k( 3) = ( 0.0172414 -0.0099543 0.0140775), wk = 0.0025907 k( 4) = ( 0.0258621 -0.0149315 0.0211163), wk = 0.0025907 k( 5) = ( 0.0344828 -0.0199086 0.0281551), wk = 0.0025907 k( 6) = ( 0.0431035 -0.0248858 0.0351938), wk = 0.0025907 k( 7) = ( 0.0517241 -0.0298629 0.0422326), wk = 0.0025907 k( 8) = ( 0.0603448 -0.0348401 0.0492713), wk = 0.0025907 k( 9) = ( 0.0689655 -0.0398173 0.0563101), wk = 0.0025907 k( 10) = ( 0.0775862 -0.0447944 0.0633489), wk = 0.0025907 k( 11) = ( 0.0862069 -0.0497716 0.0703876), wk = 0.0025907 k( 12) = ( 0.0948276 -0.0547487 0.0774264), wk = 0.0025907 k( 13) = ( 0.1034483 -0.0597259 0.0844652), wk = 0.0025907 k( 14) = ( 0.1120690 -0.0647030 0.0915039), wk = 0.0025907 k( 15) = ( 0.1206897 -0.0696802 0.0985427), wk = 0.0025907 k( 16) = ( 0.1293103 -0.0746574 0.1055815), wk = 0.0025907 k( 17) = ( 0.1379310 -0.0796345 0.1126202), wk = 0.0025907 k( 18) = ( 0.1465517 -0.0846117 0.1196590), wk = 0.0025907 k( 19) = ( 0.1551724 -0.0895888 0.1266977), wk = 0.0025907 k( 20) = ( 0.1637931 -0.0945660 0.1337365), wk = 0.0025907 k( 21) = ( 0.1724138 -0.0995431 0.1407753), wk = 0.0025907 k( 22) = ( 0.1810345 -0.1045203 0.1478140), wk = 0.0025907 k( 23) = ( 0.1896552 -0.1094975 0.1548528), wk = 0.0025907 k( 24) = ( 0.1982759 -0.1144746 0.1618916), wk = 0.0025907 k( 25) = ( 0.2068966 -0.1194518 0.1689303), wk = 0.0025907 k( 26) = ( 0.2155172 -0.1244289 0.1759691), wk = 0.0025907 k( 27) = ( 0.2241379 -0.1294061 0.1830079), wk = 0.0025907 k( 28) = ( 0.2327586 -0.1343833 0.1900466), wk = 0.0025907 k( 29) = ( 0.2413793 -0.1393604 0.1970854), wk = 0.0025907 k( 30) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0025907 k( 31) = ( 0.2586207 -0.1493147 0.2111629), wk = 0.0025907 k( 32) = ( 0.2672414 -0.1542919 0.2182017), wk = 0.0025907 k( 33) = ( 0.2758621 -0.1592690 0.2252404), wk = 0.0025907 k( 34) = ( 0.2844828 -0.1642462 0.2322792), wk = 0.0025907 k( 35) = ( 0.2931034 -0.1692234 0.2393180), wk = 0.0025907 k( 36) = ( 0.3017241 -0.1742005 0.2463567), wk = 0.0025907 k( 37) = ( 0.3103448 -0.1791777 0.2533955), wk = 0.0025907 k( 38) = ( 0.3189655 -0.1841548 0.2604343), wk = 0.0025907 k( 39) = ( 0.3275862 -0.1891320 0.2674730), wk = 0.0025907 k( 40) = ( 0.3362069 -0.1941091 0.2745118), wk = 0.0025907 k( 41) = ( 0.3448276 -0.1990863 0.2815505), wk = 0.0025907 k( 42) = ( 0.3534483 -0.2040635 0.2885893), wk = 0.0025907 k( 43) = ( 0.3620690 -0.2090406 0.2956281), wk = 0.0025907 k( 44) = ( 0.3706897 -0.2140178 0.3026668), wk = 0.0025907 k( 45) = ( 0.3793103 -0.2189949 0.3097056), wk = 0.0025907 k( 46) = ( 0.3879310 -0.2239721 0.3167444), wk = 0.0025907 k( 47) = ( 0.3965517 -0.2289492 0.3237831), wk = 0.0025907 k( 48) = ( 0.4051724 -0.2339264 0.3308219), wk = 0.0025907 k( 49) = ( 0.4137931 -0.2389036 0.3378607), wk = 0.0025907 k( 50) = ( 0.4224138 -0.2438807 0.3448994), wk = 0.0025907 k( 51) = ( 0.4310345 -0.2488579 0.3519382), wk = 0.0025907 k( 52) = ( 0.4396552 -0.2538350 0.3589769), wk = 0.0025907 k( 53) = ( 0.4482759 -0.2588122 0.3660157), wk = 0.0025907 k( 54) = ( 0.4568966 -0.2637893 0.3730545), wk = 0.0025907 k( 55) = ( 0.4655172 -0.2687665 0.3800932), wk = 0.0025907 k( 56) = ( 0.4741379 -0.2737437 0.3871320), wk = 0.0025907 k( 57) = ( 0.4827586 -0.2787208 0.3941708), wk = 0.0025907 k( 58) = ( 0.4913793 -0.2836980 0.4012095), wk = 0.0025907 k( 59) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0025907 k( 60) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0025907 k( 61) = ( 0.5000000 -0.2787208 0.4152871), wk = 0.0025907 k( 62) = ( 0.5000000 -0.2687665 0.4223258), wk = 0.0025907 k( 63) = ( 0.5000000 -0.2588122 0.4293646), wk = 0.0025907 k( 64) = ( 0.5000000 -0.2488579 0.4364033), wk = 0.0025907 k( 65) = ( 0.5000000 -0.2389036 0.4434421), wk = 0.0025907 k( 66) = ( 0.5000000 -0.2289492 0.4504809), wk = 0.0025907 k( 67) = ( 0.5000000 -0.2189949 0.4575196), wk = 0.0025907 k( 68) = ( 0.5000000 -0.2090406 0.4645584), wk = 0.0025907 k( 69) = ( 0.5000000 -0.1990863 0.4715972), wk = 0.0025907 k( 70) = ( 0.5000000 -0.1891320 0.4786359), wk = 0.0025907 k( 71) = ( 0.5000000 -0.1791777 0.4856747), wk = 0.0025907 k( 72) = ( 0.5000000 -0.1692233 0.4927135), wk = 0.0025907 k( 73) = ( 0.5000000 -0.1592690 0.4997522), wk = 0.0025907 k( 74) = ( 0.5000000 -0.1493147 0.5067910), wk = 0.0025907 k( 75) = ( 0.5000000 -0.1393604 0.5138297), wk = 0.0025907 k( 76) = ( 0.5000000 -0.1294061 0.5208685), wk = 0.0025907 k( 77) = ( 0.5000000 -0.1194518 0.5279073), wk = 0.0025907 k( 78) = ( 0.5000000 -0.1094975 0.5349460), wk = 0.0025907 k( 79) = ( 0.5000000 -0.0995432 0.5419848), wk = 0.0025907 k( 80) = ( 0.5000000 -0.0895888 0.5490236), wk = 0.0025907 k( 81) = ( 0.5000000 -0.0796345 0.5560623), wk = 0.0025907 k( 82) = ( 0.5000000 -0.0696802 0.5631011), wk = 0.0025907 k( 83) = ( 0.5000000 -0.0597259 0.5701399), wk = 0.0025907 k( 84) = ( 0.5000000 -0.0497716 0.5771786), wk = 0.0025907 k( 85) = ( 0.5000000 -0.0398173 0.5842174), wk = 0.0025907 k( 86) = ( 0.5000000 -0.0298629 0.5912561), wk = 0.0025907 k( 87) = ( 0.5000000 -0.0199086 0.5982949), wk = 0.0025907 k( 88) = ( 0.5000000 -0.0099543 0.6053337), wk = 0.0025907 k( 89) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0025907 k( 90) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0025907 k( 91) = ( 0.4940476 0.0103098 0.6123724), wk = 0.0025907 k( 92) = ( 0.4880952 0.0206196 0.6123724), wk = 0.0025907 k( 93) = ( 0.4821429 0.0309295 0.6123724), wk = 0.0025907 k( 94) = ( 0.4761905 0.0412393 0.6123724), wk = 0.0025907 k( 95) = ( 0.4702381 0.0515491 0.6123724), wk = 0.0025907 k( 96) = ( 0.4642857 0.0618590 0.6123724), wk = 0.0025907 k( 97) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0025907 k( 98) = ( 0.4523810 0.0824786 0.6123724), wk = 0.0025907 k( 99) = ( 0.4464286 0.0927884 0.6123724), wk = 0.0025907 k( 100) = ( 0.4404762 0.1030983 0.6123724), wk = 0.0025907 k( 101) = ( 0.4345238 0.1134081 0.6123724), wk = 0.0025907 k( 102) = ( 0.4285714 0.1237179 0.6123724), wk = 0.0025907 k( 103) = ( 0.4226190 0.1340277 0.6123724), wk = 0.0025907 k( 104) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0025907 k( 105) = ( 0.4107143 0.1546474 0.6123724), wk = 0.0025907 k( 106) = ( 0.4047619 0.1649572 0.6123724), wk = 0.0025907 k( 107) = ( 0.3988095 0.1752671 0.6123724), wk = 0.0025907 k( 108) = ( 0.3928571 0.1855769 0.6123724), wk = 0.0025907 k( 109) = ( 0.3869048 0.1958867 0.6123724), wk = 0.0025907 k( 110) = ( 0.3809524 0.2061965 0.6123724), wk = 0.0025907 k( 111) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0025907 k( 112) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0025907 k( 113) = ( 0.3689516 0.2130143 0.6024955), wk = 0.0025907 k( 114) = ( 0.3629032 0.2095223 0.5926185), wk = 0.0025907 k( 115) = ( 0.3568548 0.2060302 0.5827415), wk = 0.0025907 k( 116) = ( 0.3508064 0.2025382 0.5728645), wk = 0.0025907 k( 117) = ( 0.3447581 0.1990462 0.5629876), wk = 0.0025907 k( 118) = ( 0.3387097 0.1955541 0.5531106), wk = 0.0025907 k( 119) = ( 0.3326613 0.1920621 0.5432336), wk = 0.0025907 k( 120) = ( 0.3266129 0.1885700 0.5333566), wk = 0.0025907 k( 121) = ( 0.3205645 0.1850780 0.5234797), wk = 0.0025907 k( 122) = ( 0.3145161 0.1815860 0.5136027), wk = 0.0025907 k( 123) = ( 0.3084677 0.1780939 0.5037257), wk = 0.0025907 k( 124) = ( 0.3024193 0.1746019 0.4938487), wk = 0.0025907 k( 125) = ( 0.2963710 0.1711099 0.4839718), wk = 0.0025907 k( 126) = ( 0.2903226 0.1676178 0.4740948), wk = 0.0025907 k( 127) = ( 0.2842742 0.1641258 0.4642178), wk = 0.0025907 k( 128) = ( 0.2782258 0.1606337 0.4543408), wk = 0.0025907 k( 129) = ( 0.2721774 0.1571417 0.4444639), wk = 0.0025907 k( 130) = ( 0.2661290 0.1536497 0.4345869), wk = 0.0025907 k( 131) = ( 0.2600807 0.1501576 0.4247099), wk = 0.0025907 k( 132) = ( 0.2540323 0.1466656 0.4148329), wk = 0.0025907 k( 133) = ( 0.2479839 0.1431736 0.4049560), wk = 0.0025907 k( 134) = ( 0.2419355 0.1396815 0.3950790), wk = 0.0025907 k( 135) = ( 0.2358871 0.1361895 0.3852020), wk = 0.0025907 k( 136) = ( 0.2298387 0.1326974 0.3753250), wk = 0.0025907 k( 137) = ( 0.2237903 0.1292054 0.3654481), wk = 0.0025907 k( 138) = ( 0.2177419 0.1257134 0.3555711), wk = 0.0025907 k( 139) = ( 0.2116936 0.1222213 0.3456941), wk = 0.0025907 k( 140) = ( 0.2056452 0.1187293 0.3358171), wk = 0.0025907 k( 141) = ( 0.1995968 0.1152372 0.3259402), wk = 0.0025907 k( 142) = ( 0.1935484 0.1117452 0.3160632), wk = 0.0025907 k( 143) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0025907 k( 144) = ( 0.1814516 0.1047611 0.2963093), wk = 0.0025907 k( 145) = ( 0.1754032 0.1012691 0.2864323), wk = 0.0025907 k( 146) = ( 0.1693548 0.0977771 0.2765553), wk = 0.0025907 k( 147) = ( 0.1633064 0.0942850 0.2666783), wk = 0.0025907 k( 148) = ( 0.1572581 0.0907930 0.2568013), wk = 0.0025907 k( 149) = ( 0.1512097 0.0873009 0.2469244), wk = 0.0025907 k( 150) = ( 0.1451613 0.0838089 0.2370474), wk = 0.0025907 k( 151) = ( 0.1391129 0.0803169 0.2271704), wk = 0.0025907 k( 152) = ( 0.1330645 0.0768248 0.2172934), wk = 0.0025907 k( 153) = ( 0.1270161 0.0733328 0.2074165), wk = 0.0025907 k( 154) = ( 0.1209677 0.0698408 0.1975395), wk = 0.0025907 k( 155) = ( 0.1149194 0.0663487 0.1876625), wk = 0.0025907 k( 156) = ( 0.1088710 0.0628567 0.1777855), wk = 0.0025907 k( 157) = ( 0.1028226 0.0593646 0.1679086), wk = 0.0025907 k( 158) = ( 0.0967742 0.0558726 0.1580316), wk = 0.0025907 k( 159) = ( 0.0907258 0.0523806 0.1481546), wk = 0.0025907 k( 160) = ( 0.0846774 0.0488885 0.1382776), wk = 0.0025907 k( 161) = ( 0.0786290 0.0453965 0.1284007), wk = 0.0025907 k( 162) = ( 0.0725806 0.0419045 0.1185237), wk = 0.0025907 k( 163) = ( 0.0665323 0.0384124 0.1086467), wk = 0.0025907 k( 164) = ( 0.0604839 0.0349204 0.0987697), wk = 0.0025907 k( 165) = ( 0.0544355 0.0314283 0.0888928), wk = 0.0025907 k( 166) = ( 0.0483871 0.0279363 0.0790158), wk = 0.0025907 k( 167) = ( 0.0423387 0.0244443 0.0691388), wk = 0.0025907 k( 168) = ( 0.0362903 0.0209522 0.0592619), wk = 0.0025907 k( 169) = ( 0.0302419 0.0174602 0.0493849), wk = 0.0025907 k( 170) = ( 0.0241936 0.0139682 0.0395079), wk = 0.0025907 k( 171) = ( 0.0181452 0.0104761 0.0296309), wk = 0.0025907 k( 172) = ( 0.0120968 0.0069841 0.0197540), wk = 0.0025907 k( 173) = ( 0.0060484 0.0034920 0.0098770), wk = 0.0025907 k( 174) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025907 k( 175) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025907 k( 176) = ( 0.0098039 0.0056603 0.0040024), wk = 0.0025907 k( 177) = ( 0.0196078 0.0113206 0.0080049), wk = 0.0025907 k( 178) = ( 0.0294118 0.0169809 0.0120073), wk = 0.0025907 k( 179) = ( 0.0392157 0.0226412 0.0160097), wk = 0.0025907 k( 180) = ( 0.0490196 0.0283015 0.0200122), wk = 0.0025907 k( 181) = ( 0.0588235 0.0339618 0.0240146), wk = 0.0025907 k( 182) = ( 0.0686275 0.0396221 0.0280170), wk = 0.0025907 k( 183) = ( 0.0784314 0.0452824 0.0320195), wk = 0.0025907 k( 184) = ( 0.0882353 0.0509427 0.0360219), wk = 0.0025907 k( 185) = ( 0.0980392 0.0566030 0.0400243), wk = 0.0025907 k( 186) = ( 0.1078431 0.0622633 0.0440268), wk = 0.0025907 k( 187) = ( 0.1176471 0.0679236 0.0480292), wk = 0.0025907 k( 188) = ( 0.1274510 0.0735839 0.0520316), wk = 0.0025907 k( 189) = ( 0.1372549 0.0792442 0.0560341), wk = 0.0025907 k( 190) = ( 0.1470588 0.0849044 0.0600365), wk = 0.0025907 k( 191) = ( 0.1568627 0.0905648 0.0640389), wk = 0.0025907 k( 192) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0025907 k( 193) = ( 0.1764706 0.1018853 0.0720438), wk = 0.0025907 k( 194) = ( 0.1862745 0.1075456 0.0760463), wk = 0.0025907 k( 195) = ( 0.1960784 0.1132059 0.0800487), wk = 0.0025907 k( 196) = ( 0.2058823 0.1188662 0.0840511), wk = 0.0025907 k( 197) = ( 0.2156863 0.1245265 0.0880536), wk = 0.0025907 k( 198) = ( 0.2254902 0.1301868 0.0920560), wk = 0.0025907 k( 199) = ( 0.2352941 0.1358471 0.0960584), wk = 0.0025907 k( 200) = ( 0.2450980 0.1415074 0.1000609), wk = 0.0025907 k( 201) = ( 0.2549020 0.1471677 0.1040633), wk = 0.0025907 k( 202) = ( 0.2647059 0.1528280 0.1080657), wk = 0.0025907 k( 203) = ( 0.2745098 0.1584883 0.1120682), wk = 0.0025907 k( 204) = ( 0.2843137 0.1641486 0.1160706), wk = 0.0025907 k( 205) = ( 0.2941177 0.1698089 0.1200730), wk = 0.0025907 k( 206) = ( 0.3039216 0.1754692 0.1240755), wk = 0.0025907 k( 207) = ( 0.3137255 0.1811295 0.1280779), wk = 0.0025907 k( 208) = ( 0.3235294 0.1867898 0.1320803), wk = 0.0025907 k( 209) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0025907 k( 210) = ( 0.3431373 0.1981104 0.1400852), wk = 0.0025907 k( 211) = ( 0.3529412 0.2037707 0.1440876), wk = 0.0025907 k( 212) = ( 0.3627451 0.2094310 0.1480901), wk = 0.0025907 k( 213) = ( 0.3725490 0.2150913 0.1520925), wk = 0.0025907 k( 214) = ( 0.3823529 0.2207516 0.1560949), wk = 0.0025907 k( 215) = ( 0.3921569 0.2264119 0.1600974), wk = 0.0025907 k( 216) = ( 0.4019608 0.2320722 0.1640998), wk = 0.0025907 k( 217) = ( 0.4117647 0.2377325 0.1681022), wk = 0.0025907 k( 218) = ( 0.4215686 0.2433928 0.1721047), wk = 0.0025907 k( 219) = ( 0.4313726 0.2490531 0.1761071), wk = 0.0025907 k( 220) = ( 0.4411765 0.2547134 0.1801095), wk = 0.0025907 k( 221) = ( 0.4509804 0.2603736 0.1841120), wk = 0.0025907 k( 222) = ( 0.4607843 0.2660339 0.1881144), wk = 0.0025907 k( 223) = ( 0.4705882 0.2716942 0.1921168), wk = 0.0025907 k( 224) = ( 0.4803922 0.2773545 0.1961193), wk = 0.0025907 k( 225) = ( 0.4901961 0.2830148 0.2001217), wk = 0.0025907 k( 226) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025907 k( 227) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025907 k( 228) = ( 0.5034722 0.2786517 0.2097943), wk = 0.0025907 k( 229) = ( 0.5069444 0.2686283 0.2154644), wk = 0.0025907 k( 230) = ( 0.5104167 0.2586048 0.2211345), wk = 0.0025907 k( 231) = ( 0.5138889 0.2485814 0.2268046), wk = 0.0025907 k( 232) = ( 0.5173611 0.2385579 0.2324747), wk = 0.0025907 k( 233) = ( 0.5208333 0.2285345 0.2381448), wk = 0.0025907 k( 234) = ( 0.5243056 0.2185110 0.2438150), wk = 0.0025907 k( 235) = ( 0.5277778 0.2084876 0.2494851), wk = 0.0025907 k( 236) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0025907 k( 237) = ( 0.5347222 0.1884407 0.2608253), wk = 0.0025907 k( 238) = ( 0.5381944 0.1784173 0.2664954), wk = 0.0025907 k( 239) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0025907 k( 240) = ( 0.5451389 0.1583704 0.2778356), wk = 0.0025907 k( 241) = ( 0.5486111 0.1483469 0.2835058), wk = 0.0025907 k( 242) = ( 0.5520833 0.1383235 0.2891759), wk = 0.0025907 k( 243) = ( 0.5555556 0.1283001 0.2948460), wk = 0.0025907 k( 244) = ( 0.5590278 0.1182766 0.3005161), wk = 0.0025907 k( 245) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0025907 k( 246) = ( 0.5659722 0.0982297 0.3118563), wk = 0.0025907 k( 247) = ( 0.5694444 0.0882063 0.3175264), wk = 0.0025907 k( 248) = ( 0.5729167 0.0781829 0.3231966), wk = 0.0025907 k( 249) = ( 0.5763889 0.0681594 0.3288667), wk = 0.0025907 k( 250) = ( 0.5798611 0.0581360 0.3345368), wk = 0.0025907 k( 251) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0025907 k( 252) = ( 0.5868056 0.0380891 0.3458770), wk = 0.0025907 k( 253) = ( 0.5902778 0.0280656 0.3515471), wk = 0.0025907 k( 254) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0025907 k( 255) = ( 0.5972222 0.0080188 0.3628874), wk = 0.0025907 k( 256) = ( 0.6006944 -0.0020047 0.3685575), wk = 0.0025907 k( 257) = ( 0.6041667 -0.0120281 0.3742276), wk = 0.0025907 k( 258) = ( 0.6076389 -0.0220516 0.3798977), wk = 0.0025907 k( 259) = ( 0.6111111 -0.0320750 0.3855678), wk = 0.0025907 k( 260) = ( 0.6145833 -0.0420985 0.3912379), wk = 0.0025907 k( 261) = ( 0.6180556 -0.0521219 0.3969081), wk = 0.0025907 k( 262) = ( 0.6215278 -0.0621453 0.4025782), wk = 0.0025907 k( 263) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0025907 k( 264) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0025907 k( 265) = ( 0.6190476 -0.0687322 0.4179685), wk = 0.0025907 k( 266) = ( 0.6130952 -0.0652956 0.4276887), wk = 0.0025907 k( 267) = ( 0.6071429 -0.0618590 0.4374089), wk = 0.0025907 k( 268) = ( 0.6011905 -0.0584224 0.4471291), wk = 0.0025907 k( 269) = ( 0.5952381 -0.0549857 0.4568493), wk = 0.0025907 k( 270) = ( 0.5892857 -0.0515491 0.4665695), wk = 0.0025907 k( 271) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0025907 k( 272) = ( 0.5773810 -0.0446759 0.4860099), wk = 0.0025907 k( 273) = ( 0.5714286 -0.0412393 0.4957301), wk = 0.0025907 k( 274) = ( 0.5654762 -0.0378027 0.5054503), wk = 0.0025907 k( 275) = ( 0.5595238 -0.0343661 0.5151705), wk = 0.0025907 k( 276) = ( 0.5535714 -0.0309295 0.5248907), wk = 0.0025907 k( 277) = ( 0.5476190 -0.0274929 0.5346109), wk = 0.0025907 k( 278) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0025907 k( 279) = ( 0.5357143 -0.0206197 0.5540512), wk = 0.0025907 k( 280) = ( 0.5297619 -0.0171830 0.5637715), wk = 0.0025907 k( 281) = ( 0.5238095 -0.0137464 0.5734917), wk = 0.0025907 k( 282) = ( 0.5178571 -0.0103098 0.5832118), wk = 0.0025907 k( 283) = ( 0.5119048 -0.0068732 0.5929320), wk = 0.0025907 k( 284) = ( 0.5059524 -0.0034366 0.6026522), wk = 0.0025907 k( 285) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0025907 k( 286) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0025907 k( 287) = ( 0.5000000 0.0070409 0.6024152), wk = 0.0025907 k( 288) = ( 0.5000000 0.0140817 0.5924579), wk = 0.0025907 k( 289) = ( 0.5000000 0.0211226 0.5825006), wk = 0.0025907 k( 290) = ( 0.5000000 0.0281634 0.5725433), wk = 0.0025907 k( 291) = ( 0.5000000 0.0352043 0.5625861), wk = 0.0025907 k( 292) = ( 0.5000000 0.0422451 0.5526288), wk = 0.0025907 k( 293) = ( 0.5000000 0.0492860 0.5426715), wk = 0.0025907 k( 294) = ( 0.5000000 0.0563269 0.5327142), wk = 0.0025907 k( 295) = ( 0.5000000 0.0633677 0.5227570), wk = 0.0025907 k( 296) = ( 0.5000000 0.0704086 0.5127997), wk = 0.0025907 k( 297) = ( 0.5000000 0.0774494 0.5028424), wk = 0.0025907 k( 298) = ( 0.5000000 0.0844903 0.4928851), wk = 0.0025907 k( 299) = ( 0.5000000 0.0915311 0.4829279), wk = 0.0025907 k( 300) = ( 0.5000000 0.0985720 0.4729706), wk = 0.0025907 k( 301) = ( 0.5000000 0.1056128 0.4630133), wk = 0.0025907 k( 302) = ( 0.5000000 0.1126537 0.4530560), wk = 0.0025907 k( 303) = ( 0.5000000 0.1196946 0.4430987), wk = 0.0025907 k( 304) = ( 0.5000000 0.1267354 0.4331415), wk = 0.0025907 k( 305) = ( 0.5000000 0.1337763 0.4231842), wk = 0.0025907 k( 306) = ( 0.5000000 0.1408171 0.4132269), wk = 0.0025907 k( 307) = ( 0.5000000 0.1478580 0.4032697), wk = 0.0025907 k( 308) = ( 0.5000000 0.1548989 0.3933124), wk = 0.0025907 k( 309) = ( 0.5000000 0.1619397 0.3833551), wk = 0.0025907 k( 310) = ( 0.5000000 0.1689806 0.3733978), wk = 0.0025907 k( 311) = ( 0.5000000 0.1760214 0.3634406), wk = 0.0025907 k( 312) = ( 0.5000000 0.1830623 0.3534833), wk = 0.0025907 k( 313) = ( 0.5000000 0.1901031 0.3435260), wk = 0.0025907 k( 314) = ( 0.5000000 0.1971440 0.3335687), wk = 0.0025907 k( 315) = ( 0.5000000 0.2041849 0.3236114), wk = 0.0025907 k( 316) = ( 0.5000000 0.2112257 0.3136542), wk = 0.0025907 k( 317) = ( 0.5000000 0.2182666 0.3036969), wk = 0.0025907 k( 318) = ( 0.5000000 0.2253074 0.2937396), wk = 0.0025907 k( 319) = ( 0.5000000 0.2323483 0.2837824), wk = 0.0025907 k( 320) = ( 0.5000000 0.2393891 0.2738251), wk = 0.0025907 k( 321) = ( 0.5000000 0.2464300 0.2638678), wk = 0.0025907 k( 322) = ( 0.5000000 0.2534709 0.2539105), wk = 0.0025907 k( 323) = ( 0.5000000 0.2605117 0.2439532), wk = 0.0025907 k( 324) = ( 0.5000000 0.2675526 0.2339960), wk = 0.0025907 k( 325) = ( 0.5000000 0.2745934 0.2240387), wk = 0.0025907 k( 326) = ( 0.5000000 0.2816343 0.2140814), wk = 0.0025907 k( 327) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025907 k( 328) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025907 k( 329) = ( 0.4965278 0.2866704 0.2154644), wk = 0.0025907 k( 330) = ( 0.4930556 0.2846658 0.2268046), wk = 0.0025907 k( 331) = ( 0.4895833 0.2826611 0.2381448), wk = 0.0025907 k( 332) = ( 0.4861111 0.2806564 0.2494851), wk = 0.0025907 k( 333) = ( 0.4826389 0.2786517 0.2608253), wk = 0.0025907 k( 334) = ( 0.4791667 0.2766470 0.2721655), wk = 0.0025907 k( 335) = ( 0.4756944 0.2746423 0.2835058), wk = 0.0025907 k( 336) = ( 0.4722222 0.2726376 0.2948460), wk = 0.0025907 k( 337) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0025907 k( 338) = ( 0.4652778 0.2686283 0.3175264), wk = 0.0025907 k( 339) = ( 0.4618056 0.2666236 0.3288667), wk = 0.0025907 k( 340) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0025907 k( 341) = ( 0.4548611 0.2626142 0.3515471), wk = 0.0025907 k( 342) = ( 0.4513889 0.2606095 0.3628874), wk = 0.0025907 k( 343) = ( 0.4479167 0.2586048 0.3742276), wk = 0.0025907 k( 344) = ( 0.4444444 0.2566001 0.3855678), wk = 0.0025907 k( 345) = ( 0.4409722 0.2545954 0.3969081), wk = 0.0025907 k( 346) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0025907 k( 347) = ( 0.4340278 0.2505861 0.4195885), wk = 0.0025907 k( 348) = ( 0.4305556 0.2485814 0.4309287), wk = 0.0025907 k( 349) = ( 0.4270833 0.2465767 0.4422690), wk = 0.0025907 k( 350) = ( 0.4236111 0.2445720 0.4536092), wk = 0.0025907 k( 351) = ( 0.4201389 0.2425673 0.4649494), wk = 0.0025907 k( 352) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0025907 k( 353) = ( 0.4131944 0.2385579 0.4876299), wk = 0.0025907 k( 354) = ( 0.4097222 0.2365532 0.4989701), wk = 0.0025907 k( 355) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0025907 k( 356) = ( 0.4027778 0.2325439 0.5216506), wk = 0.0025907 k( 357) = ( 0.3993056 0.2305392 0.5329908), wk = 0.0025907 k( 358) = ( 0.3958333 0.2285345 0.5443311), wk = 0.0025907 k( 359) = ( 0.3923611 0.2265298 0.5556713), wk = 0.0025907 k( 360) = ( 0.3888889 0.2245251 0.5670115), wk = 0.0025907 k( 361) = ( 0.3854167 0.2225204 0.5783517), wk = 0.0025907 k( 362) = ( 0.3819444 0.2205157 0.5896920), wk = 0.0025907 k( 363) = ( 0.3784722 0.2185110 0.6010322), wk = 0.0025907 k( 364) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0025907 k( 365) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0025907 k( 366) = ( 0.6190476 -0.0824786 0.4082483), wk = 0.0025907 k( 367) = ( 0.6130952 -0.0927884 0.4082483), wk = 0.0025907 k( 368) = ( 0.6071429 -0.1030983 0.4082483), wk = 0.0025907 k( 369) = ( 0.6011905 -0.1134081 0.4082483), wk = 0.0025907 k( 370) = ( 0.5952381 -0.1237179 0.4082483), wk = 0.0025907 k( 371) = ( 0.5892857 -0.1340277 0.4082483), wk = 0.0025907 k( 372) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0025907 k( 373) = ( 0.5773810 -0.1546474 0.4082483), wk = 0.0025907 k( 374) = ( 0.5714286 -0.1649572 0.4082483), wk = 0.0025907 k( 375) = ( 0.5654762 -0.1752670 0.4082483), wk = 0.0025907 k( 376) = ( 0.5595238 -0.1855769 0.4082483), wk = 0.0025907 k( 377) = ( 0.5535714 -0.1958867 0.4082483), wk = 0.0025907 k( 378) = ( 0.5476190 -0.2061965 0.4082483), wk = 0.0025907 k( 379) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0025907 k( 380) = ( 0.5357143 -0.2268162 0.4082483), wk = 0.0025907 k( 381) = ( 0.5297619 -0.2371260 0.4082483), wk = 0.0025907 k( 382) = ( 0.5238095 -0.2474358 0.4082483), wk = 0.0025907 k( 383) = ( 0.5178571 -0.2577456 0.4082483), wk = 0.0025907 k( 384) = ( 0.5119048 -0.2680555 0.4082483), wk = 0.0025907 k( 385) = ( 0.5059524 -0.2783653 0.4082483), wk = 0.0025907 k( 386) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0025907 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025907 k( 2) = ( 0.0086207 -0.0000000 0.0086207), wk = 0.0025907 k( 3) = ( 0.0172414 -0.0000000 0.0172414), wk = 0.0025907 k( 4) = ( 0.0258621 -0.0000000 0.0258621), wk = 0.0025907 k( 5) = ( 0.0344828 -0.0000000 0.0344828), wk = 0.0025907 k( 6) = ( 0.0431035 -0.0000000 0.0431034), wk = 0.0025907 k( 7) = ( 0.0517241 -0.0000000 0.0517241), wk = 0.0025907 k( 8) = ( 0.0603448 0.0000000 0.0603448), wk = 0.0025907 k( 9) = ( 0.0689655 -0.0000000 0.0689655), wk = 0.0025907 k( 10) = ( 0.0775862 -0.0000000 0.0775862), wk = 0.0025907 k( 11) = ( 0.0862069 -0.0000000 0.0862069), wk = 0.0025907 k( 12) = ( 0.0948276 0.0000000 0.0948276), wk = 0.0025907 k( 13) = ( 0.1034483 -0.0000000 0.1034483), wk = 0.0025907 k( 14) = ( 0.1120690 -0.0000000 0.1120690), wk = 0.0025907 k( 15) = ( 0.1206897 0.0000000 0.1206897), wk = 0.0025907 k( 16) = ( 0.1293103 -0.0000000 0.1293103), wk = 0.0025907 k( 17) = ( 0.1379310 -0.0000000 0.1379310), wk = 0.0025907 k( 18) = ( 0.1465517 -0.0000000 0.1465517), wk = 0.0025907 k( 19) = ( 0.1551724 -0.0000000 0.1551724), wk = 0.0025907 k( 20) = ( 0.1637931 -0.0000000 0.1637931), wk = 0.0025907 k( 21) = ( 0.1724138 -0.0000000 0.1724138), wk = 0.0025907 k( 22) = ( 0.1810345 -0.0000000 0.1810345), wk = 0.0025907 k( 23) = ( 0.1896552 0.0000000 0.1896552), wk = 0.0025907 k( 24) = ( 0.1982759 -0.0000000 0.1982759), wk = 0.0025907 k( 25) = ( 0.2068966 -0.0000000 0.2068965), wk = 0.0025907 k( 26) = ( 0.2155172 -0.0000000 0.2155172), wk = 0.0025907 k( 27) = ( 0.2241379 0.0000000 0.2241379), wk = 0.0025907 k( 28) = ( 0.2327586 0.0000000 0.2327586), wk = 0.0025907 k( 29) = ( 0.2413793 -0.0000000 0.2413793), wk = 0.0025907 k( 30) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0025907 k( 31) = ( 0.2586207 -0.0000000 0.2586207), wk = 0.0025907 k( 32) = ( 0.2672414 -0.0000000 0.2672414), wk = 0.0025907 k( 33) = ( 0.2758621 -0.0000000 0.2758621), wk = 0.0025907 k( 34) = ( 0.2844828 -0.0000000 0.2844828), wk = 0.0025907 k( 35) = ( 0.2931034 -0.0000000 0.2931034), wk = 0.0025907 k( 36) = ( 0.3017241 -0.0000000 0.3017241), wk = 0.0025907 k( 37) = ( 0.3103448 -0.0000000 0.3103448), wk = 0.0025907 k( 38) = ( 0.3189655 -0.0000000 0.3189655), wk = 0.0025907 k( 39) = ( 0.3275862 -0.0000000 0.3275862), wk = 0.0025907 k( 40) = ( 0.3362069 -0.0000000 0.3362069), wk = 0.0025907 k( 41) = ( 0.3448276 -0.0000000 0.3448276), wk = 0.0025907 k( 42) = ( 0.3534483 0.0000000 0.3534483), wk = 0.0025907 k( 43) = ( 0.3620690 -0.0000000 0.3620690), wk = 0.0025907 k( 44) = ( 0.3706897 -0.0000000 0.3706897), wk = 0.0025907 k( 45) = ( 0.3793103 0.0000000 0.3793103), wk = 0.0025907 k( 46) = ( 0.3879310 0.0000000 0.3879310), wk = 0.0025907 k( 47) = ( 0.3965517 -0.0000000 0.3965517), wk = 0.0025907 k( 48) = ( 0.4051724 -0.0000000 0.4051724), wk = 0.0025907 k( 49) = ( 0.4137931 -0.0000000 0.4137931), wk = 0.0025907 k( 50) = ( 0.4224138 -0.0000000 0.4224138), wk = 0.0025907 k( 51) = ( 0.4310345 -0.0000000 0.4310345), wk = 0.0025907 k( 52) = ( 0.4396552 0.0000000 0.4396552), wk = 0.0025907 k( 53) = ( 0.4482759 0.0000000 0.4482759), wk = 0.0025907 k( 54) = ( 0.4568966 -0.0000000 0.4568965), wk = 0.0025907 k( 55) = ( 0.4655172 0.0000000 0.4655172), wk = 0.0025907 k( 56) = ( 0.4741379 -0.0000000 0.4741379), wk = 0.0025907 k( 57) = ( 0.4827586 -0.0000000 0.4827586), wk = 0.0025907 k( 58) = ( 0.4913793 0.0000000 0.4913793), wk = 0.0025907 k( 59) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025907 k( 60) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025907 k( 61) = ( 0.5000000 0.0086207 0.5086207), wk = 0.0025907 k( 62) = ( 0.5000000 0.0172414 0.5172414), wk = 0.0025907 k( 63) = ( 0.5000000 0.0258621 0.5258621), wk = 0.0025907 k( 64) = ( 0.5000000 0.0344828 0.5344828), wk = 0.0025907 k( 65) = ( 0.5000000 0.0431034 0.5431034), wk = 0.0025907 k( 66) = ( 0.5000000 0.0517241 0.5517241), wk = 0.0025907 k( 67) = ( 0.5000000 0.0603448 0.5603448), wk = 0.0025907 k( 68) = ( 0.5000000 0.0689655 0.5689655), wk = 0.0025907 k( 69) = ( 0.5000000 0.0775862 0.5775862), wk = 0.0025907 k( 70) = ( 0.5000000 0.0862069 0.5862069), wk = 0.0025907 k( 71) = ( 0.5000000 0.0948276 0.5948276), wk = 0.0025907 k( 72) = ( 0.5000000 0.1034483 0.6034483), wk = 0.0025907 k( 73) = ( 0.5000000 0.1120690 0.6120690), wk = 0.0025907 k( 74) = ( 0.5000000 0.1206897 0.6206897), wk = 0.0025907 k( 75) = ( 0.5000000 0.1293103 0.6293103), wk = 0.0025907 k( 76) = ( 0.5000000 0.1379310 0.6379310), wk = 0.0025907 k( 77) = ( 0.5000000 0.1465517 0.6465517), wk = 0.0025907 k( 78) = ( 0.5000000 0.1551724 0.6551724), wk = 0.0025907 k( 79) = ( 0.5000000 0.1637931 0.6637931), wk = 0.0025907 k( 80) = ( 0.5000000 0.1724138 0.6724138), wk = 0.0025907 k( 81) = ( 0.5000000 0.1810345 0.6810345), wk = 0.0025907 k( 82) = ( 0.5000000 0.1896552 0.6896552), wk = 0.0025907 k( 83) = ( 0.5000000 0.1982759 0.6982759), wk = 0.0025907 k( 84) = ( 0.5000000 0.2068966 0.7068965), wk = 0.0025907 k( 85) = ( 0.5000000 0.2155172 0.7155172), wk = 0.0025907 k( 86) = ( 0.5000000 0.2241379 0.7241379), wk = 0.0025907 k( 87) = ( 0.5000000 0.2327586 0.7327586), wk = 0.0025907 k( 88) = ( 0.5000000 0.2413793 0.7413793), wk = 0.0025907 k( 89) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025907 k( 90) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025907 k( 91) = ( 0.4940476 0.2559524 0.7500000), wk = 0.0025907 k( 92) = ( 0.4880952 0.2619048 0.7500000), wk = 0.0025907 k( 93) = ( 0.4821429 0.2678571 0.7500000), wk = 0.0025907 k( 94) = ( 0.4761905 0.2738095 0.7500000), wk = 0.0025907 k( 95) = ( 0.4702381 0.2797619 0.7500000), wk = 0.0025907 k( 96) = ( 0.4642857 0.2857143 0.7500000), wk = 0.0025907 k( 97) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0025907 k( 98) = ( 0.4523810 0.2976190 0.7500000), wk = 0.0025907 k( 99) = ( 0.4464286 0.3035714 0.7500000), wk = 0.0025907 k( 100) = ( 0.4404762 0.3095238 0.7500000), wk = 0.0025907 k( 101) = ( 0.4345238 0.3154762 0.7500000), wk = 0.0025907 k( 102) = ( 0.4285714 0.3214286 0.7500000), wk = 0.0025907 k( 103) = ( 0.4226190 0.3273810 0.7500000), wk = 0.0025907 k( 104) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0025907 k( 105) = ( 0.4107143 0.3392857 0.7500000), wk = 0.0025907 k( 106) = ( 0.4047619 0.3452381 0.7500000), wk = 0.0025907 k( 107) = ( 0.3988095 0.3511905 0.7500000), wk = 0.0025907 k( 108) = ( 0.3928571 0.3571429 0.7500000), wk = 0.0025907 k( 109) = ( 0.3869048 0.3630952 0.7500000), wk = 0.0025907 k( 110) = ( 0.3809524 0.3690476 0.7500000), wk = 0.0025907 k( 111) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0025907 k( 112) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0025907 k( 113) = ( 0.3689516 0.3689516 0.7379032), wk = 0.0025907 k( 114) = ( 0.3629032 0.3629032 0.7258064), wk = 0.0025907 k( 115) = ( 0.3568548 0.3568548 0.7137097), wk = 0.0025907 k( 116) = ( 0.3508064 0.3508064 0.7016129), wk = 0.0025907 k( 117) = ( 0.3447581 0.3447581 0.6895161), wk = 0.0025907 k( 118) = ( 0.3387097 0.3387097 0.6774193), wk = 0.0025907 k( 119) = ( 0.3326613 0.3326613 0.6653226), wk = 0.0025907 k( 120) = ( 0.3266129 0.3266129 0.6532258), wk = 0.0025907 k( 121) = ( 0.3205645 0.3205645 0.6411290), wk = 0.0025907 k( 122) = ( 0.3145161 0.3145161 0.6290323), wk = 0.0025907 k( 123) = ( 0.3084677 0.3084677 0.6169355), wk = 0.0025907 k( 124) = ( 0.3024193 0.3024193 0.6048387), wk = 0.0025907 k( 125) = ( 0.2963710 0.2963710 0.5927419), wk = 0.0025907 k( 126) = ( 0.2903226 0.2903226 0.5806452), wk = 0.0025907 k( 127) = ( 0.2842742 0.2842742 0.5685484), wk = 0.0025907 k( 128) = ( 0.2782258 0.2782258 0.5564516), wk = 0.0025907 k( 129) = ( 0.2721774 0.2721774 0.5443548), wk = 0.0025907 k( 130) = ( 0.2661290 0.2661290 0.5322581), wk = 0.0025907 k( 131) = ( 0.2600807 0.2600807 0.5201613), wk = 0.0025907 k( 132) = ( 0.2540323 0.2540323 0.5080645), wk = 0.0025907 k( 133) = ( 0.2479839 0.2479839 0.4959677), wk = 0.0025907 k( 134) = ( 0.2419355 0.2419355 0.4838710), wk = 0.0025907 k( 135) = ( 0.2358871 0.2358871 0.4717742), wk = 0.0025907 k( 136) = ( 0.2298387 0.2298387 0.4596774), wk = 0.0025907 k( 137) = ( 0.2237903 0.2237903 0.4475807), wk = 0.0025907 k( 138) = ( 0.2177419 0.2177419 0.4354839), wk = 0.0025907 k( 139) = ( 0.2116936 0.2116936 0.4233871), wk = 0.0025907 k( 140) = ( 0.2056452 0.2056452 0.4112903), wk = 0.0025907 k( 141) = ( 0.1995968 0.1995968 0.3991935), wk = 0.0025907 k( 142) = ( 0.1935484 0.1935484 0.3870968), wk = 0.0025907 k( 143) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0025907 k( 144) = ( 0.1814516 0.1814516 0.3629032), wk = 0.0025907 k( 145) = ( 0.1754032 0.1754032 0.3508064), wk = 0.0025907 k( 146) = ( 0.1693548 0.1693548 0.3387097), wk = 0.0025907 k( 147) = ( 0.1633064 0.1633064 0.3266129), wk = 0.0025907 k( 148) = ( 0.1572581 0.1572581 0.3145161), wk = 0.0025907 k( 149) = ( 0.1512097 0.1512097 0.3024193), wk = 0.0025907 k( 150) = ( 0.1451613 0.1451613 0.2903226), wk = 0.0025907 k( 151) = ( 0.1391129 0.1391129 0.2782258), wk = 0.0025907 k( 152) = ( 0.1330645 0.1330645 0.2661290), wk = 0.0025907 k( 153) = ( 0.1270161 0.1270161 0.2540323), wk = 0.0025907 k( 154) = ( 0.1209677 0.1209677 0.2419355), wk = 0.0025907 k( 155) = ( 0.1149194 0.1149193 0.2298387), wk = 0.0025907 k( 156) = ( 0.1088710 0.1088710 0.2177419), wk = 0.0025907 k( 157) = ( 0.1028226 0.1028226 0.2056452), wk = 0.0025907 k( 158) = ( 0.0967742 0.0967742 0.1935484), wk = 0.0025907 k( 159) = ( 0.0907258 0.0907258 0.1814516), wk = 0.0025907 k( 160) = ( 0.0846774 0.0846774 0.1693548), wk = 0.0025907 k( 161) = ( 0.0786290 0.0786290 0.1572581), wk = 0.0025907 k( 162) = ( 0.0725806 0.0725806 0.1451613), wk = 0.0025907 k( 163) = ( 0.0665323 0.0665323 0.1330645), wk = 0.0025907 k( 164) = ( 0.0604839 0.0604839 0.1209677), wk = 0.0025907 k( 165) = ( 0.0544355 0.0544355 0.1088710), wk = 0.0025907 k( 166) = ( 0.0483871 0.0483871 0.0967742), wk = 0.0025907 k( 167) = ( 0.0423387 0.0423387 0.0846774), wk = 0.0025907 k( 168) = ( 0.0362903 0.0362903 0.0725806), wk = 0.0025907 k( 169) = ( 0.0302419 0.0302419 0.0604839), wk = 0.0025907 k( 170) = ( 0.0241936 0.0241936 0.0483871), wk = 0.0025907 k( 171) = ( 0.0181452 0.0181452 0.0362903), wk = 0.0025907 k( 172) = ( 0.0120968 0.0120968 0.0241935), wk = 0.0025907 k( 173) = ( 0.0060484 0.0060484 0.0120968), wk = 0.0025907 k( 174) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025907 k( 175) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025907 k( 176) = ( 0.0098039 0.0098039 0.0098039), wk = 0.0025907 k( 177) = ( 0.0196078 0.0196078 0.0196078), wk = 0.0025907 k( 178) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0025907 k( 179) = ( 0.0392157 0.0392157 0.0392157), wk = 0.0025907 k( 180) = ( 0.0490196 0.0490196 0.0490196), wk = 0.0025907 k( 181) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0025907 k( 182) = ( 0.0686275 0.0686275 0.0686274), wk = 0.0025907 k( 183) = ( 0.0784314 0.0784314 0.0784314), wk = 0.0025907 k( 184) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0025907 k( 185) = ( 0.0980392 0.0980392 0.0980392), wk = 0.0025907 k( 186) = ( 0.1078431 0.1078431 0.1078431), wk = 0.0025907 k( 187) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0025907 k( 188) = ( 0.1274510 0.1274510 0.1274510), wk = 0.0025907 k( 189) = ( 0.1372549 0.1372549 0.1372549), wk = 0.0025907 k( 190) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0025907 k( 191) = ( 0.1568627 0.1568627 0.1568627), wk = 0.0025907 k( 192) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0025907 k( 193) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0025907 k( 194) = ( 0.1862745 0.1862745 0.1862745), wk = 0.0025907 k( 195) = ( 0.1960784 0.1960784 0.1960784), wk = 0.0025907 k( 196) = ( 0.2058823 0.2058823 0.2058823), wk = 0.0025907 k( 197) = ( 0.2156863 0.2156863 0.2156863), wk = 0.0025907 k( 198) = ( 0.2254902 0.2254902 0.2254902), wk = 0.0025907 k( 199) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0025907 k( 200) = ( 0.2450980 0.2450980 0.2450980), wk = 0.0025907 k( 201) = ( 0.2549020 0.2549020 0.2549020), wk = 0.0025907 k( 202) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0025907 k( 203) = ( 0.2745098 0.2745098 0.2745098), wk = 0.0025907 k( 204) = ( 0.2843137 0.2843137 0.2843137), wk = 0.0025907 k( 205) = ( 0.2941177 0.2941177 0.2941177), wk = 0.0025907 k( 206) = ( 0.3039216 0.3039216 0.3039216), wk = 0.0025907 k( 207) = ( 0.3137255 0.3137255 0.3137255), wk = 0.0025907 k( 208) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0025907 k( 209) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0025907 k( 210) = ( 0.3431373 0.3431373 0.3431373), wk = 0.0025907 k( 211) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0025907 k( 212) = ( 0.3627451 0.3627451 0.3627451), wk = 0.0025907 k( 213) = ( 0.3725490 0.3725490 0.3725490), wk = 0.0025907 k( 214) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0025907 k( 215) = ( 0.3921569 0.3921569 0.3921569), wk = 0.0025907 k( 216) = ( 0.4019608 0.4019608 0.4019608), wk = 0.0025907 k( 217) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0025907 k( 218) = ( 0.4215686 0.4215686 0.4215686), wk = 0.0025907 k( 219) = ( 0.4313726 0.4313726 0.4313725), wk = 0.0025907 k( 220) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0025907 k( 221) = ( 0.4509804 0.4509804 0.4509804), wk = 0.0025907 k( 222) = ( 0.4607843 0.4607843 0.4607843), wk = 0.0025907 k( 223) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0025907 k( 224) = ( 0.4803922 0.4803922 0.4803922), wk = 0.0025907 k( 225) = ( 0.4901961 0.4901961 0.4901961), wk = 0.0025907 k( 226) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025907 k( 227) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025907 k( 228) = ( 0.5034722 0.4930556 0.5034722), wk = 0.0025907 k( 229) = ( 0.5069444 0.4861111 0.5069444), wk = 0.0025907 k( 230) = ( 0.5104167 0.4791667 0.5104167), wk = 0.0025907 k( 231) = ( 0.5138889 0.4722222 0.5138889), wk = 0.0025907 k( 232) = ( 0.5173611 0.4652778 0.5173611), wk = 0.0025907 k( 233) = ( 0.5208333 0.4583333 0.5208333), wk = 0.0025907 k( 234) = ( 0.5243056 0.4513889 0.5243056), wk = 0.0025907 k( 235) = ( 0.5277778 0.4444444 0.5277778), wk = 0.0025907 k( 236) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0025907 k( 237) = ( 0.5347222 0.4305556 0.5347222), wk = 0.0025907 k( 238) = ( 0.5381944 0.4236111 0.5381944), wk = 0.0025907 k( 239) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0025907 k( 240) = ( 0.5451389 0.4097222 0.5451389), wk = 0.0025907 k( 241) = ( 0.5486111 0.4027778 0.5486111), wk = 0.0025907 k( 242) = ( 0.5520833 0.3958333 0.5520833), wk = 0.0025907 k( 243) = ( 0.5555556 0.3888889 0.5555556), wk = 0.0025907 k( 244) = ( 0.5590278 0.3819444 0.5590278), wk = 0.0025907 k( 245) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0025907 k( 246) = ( 0.5659722 0.3680556 0.5659722), wk = 0.0025907 k( 247) = ( 0.5694444 0.3611111 0.5694444), wk = 0.0025907 k( 248) = ( 0.5729167 0.3541667 0.5729167), wk = 0.0025907 k( 249) = ( 0.5763889 0.3472222 0.5763889), wk = 0.0025907 k( 250) = ( 0.5798611 0.3402778 0.5798611), wk = 0.0025907 k( 251) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0025907 k( 252) = ( 0.5868056 0.3263889 0.5868056), wk = 0.0025907 k( 253) = ( 0.5902778 0.3194444 0.5902778), wk = 0.0025907 k( 254) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0025907 k( 255) = ( 0.5972222 0.3055556 0.5972222), wk = 0.0025907 k( 256) = ( 0.6006944 0.2986111 0.6006944), wk = 0.0025907 k( 257) = ( 0.6041667 0.2916667 0.6041667), wk = 0.0025907 k( 258) = ( 0.6076389 0.2847222 0.6076389), wk = 0.0025907 k( 259) = ( 0.6111111 0.2777778 0.6111111), wk = 0.0025907 k( 260) = ( 0.6145833 0.2708333 0.6145833), wk = 0.0025907 k( 261) = ( 0.6180556 0.2638889 0.6180556), wk = 0.0025907 k( 262) = ( 0.6215278 0.2569444 0.6215278), wk = 0.0025907 k( 263) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0025907 k( 264) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0025907 k( 265) = ( 0.6190476 0.2500000 0.6309524), wk = 0.0025907 k( 266) = ( 0.6130952 0.2500000 0.6369048), wk = 0.0025907 k( 267) = ( 0.6071429 0.2500000 0.6428571), wk = 0.0025907 k( 268) = ( 0.6011905 0.2500000 0.6488095), wk = 0.0025907 k( 269) = ( 0.5952381 0.2500000 0.6547619), wk = 0.0025907 k( 270) = ( 0.5892857 0.2500000 0.6607143), wk = 0.0025907 k( 271) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0025907 k( 272) = ( 0.5773810 0.2500000 0.6726190), wk = 0.0025907 k( 273) = ( 0.5714286 0.2500000 0.6785714), wk = 0.0025907 k( 274) = ( 0.5654762 0.2500000 0.6845238), wk = 0.0025907 k( 275) = ( 0.5595238 0.2500000 0.6904762), wk = 0.0025907 k( 276) = ( 0.5535714 0.2500000 0.6964286), wk = 0.0025907 k( 277) = ( 0.5476190 0.2500000 0.7023810), wk = 0.0025907 k( 278) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0025907 k( 279) = ( 0.5357143 0.2500000 0.7142857), wk = 0.0025907 k( 280) = ( 0.5297619 0.2500000 0.7202381), wk = 0.0025907 k( 281) = ( 0.5238095 0.2500000 0.7261905), wk = 0.0025907 k( 282) = ( 0.5178571 0.2500000 0.7321429), wk = 0.0025907 k( 283) = ( 0.5119048 0.2500000 0.7380952), wk = 0.0025907 k( 284) = ( 0.5059524 0.2500000 0.7440476), wk = 0.0025907 k( 285) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025907 k( 286) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025907 k( 287) = ( 0.5000000 0.2560976 0.7439024), wk = 0.0025907 k( 288) = ( 0.5000000 0.2621951 0.7378049), wk = 0.0025907 k( 289) = ( 0.5000000 0.2682927 0.7317073), wk = 0.0025907 k( 290) = ( 0.5000000 0.2743902 0.7256098), wk = 0.0025907 k( 291) = ( 0.5000000 0.2804878 0.7195122), wk = 0.0025907 k( 292) = ( 0.5000000 0.2865854 0.7134146), wk = 0.0025907 k( 293) = ( 0.5000000 0.2926829 0.7073171), wk = 0.0025907 k( 294) = ( 0.5000000 0.2987805 0.7012195), wk = 0.0025907 k( 295) = ( 0.5000000 0.3048781 0.6951219), wk = 0.0025907 k( 296) = ( 0.5000000 0.3109756 0.6890244), wk = 0.0025907 k( 297) = ( 0.5000000 0.3170732 0.6829268), wk = 0.0025907 k( 298) = ( 0.5000000 0.3231707 0.6768293), wk = 0.0025907 k( 299) = ( 0.5000000 0.3292683 0.6707317), wk = 0.0025907 k( 300) = ( 0.5000000 0.3353659 0.6646341), wk = 0.0025907 k( 301) = ( 0.5000000 0.3414634 0.6585366), wk = 0.0025907 k( 302) = ( 0.5000000 0.3475610 0.6524390), wk = 0.0025907 k( 303) = ( 0.5000000 0.3536585 0.6463415), wk = 0.0025907 k( 304) = ( 0.5000000 0.3597561 0.6402439), wk = 0.0025907 k( 305) = ( 0.5000000 0.3658537 0.6341463), wk = 0.0025907 k( 306) = ( 0.5000000 0.3719512 0.6280488), wk = 0.0025907 k( 307) = ( 0.5000000 0.3780488 0.6219512), wk = 0.0025907 k( 308) = ( 0.5000000 0.3841463 0.6158537), wk = 0.0025907 k( 309) = ( 0.5000000 0.3902439 0.6097561), wk = 0.0025907 k( 310) = ( 0.5000000 0.3963415 0.6036585), wk = 0.0025907 k( 311) = ( 0.5000000 0.4024390 0.5975610), wk = 0.0025907 k( 312) = ( 0.5000000 0.4085366 0.5914634), wk = 0.0025907 k( 313) = ( 0.5000000 0.4146341 0.5853658), wk = 0.0025907 k( 314) = ( 0.5000000 0.4207317 0.5792683), wk = 0.0025907 k( 315) = ( 0.5000000 0.4268293 0.5731707), wk = 0.0025907 k( 316) = ( 0.5000000 0.4329268 0.5670732), wk = 0.0025907 k( 317) = ( 0.5000000 0.4390244 0.5609756), wk = 0.0025907 k( 318) = ( 0.5000000 0.4451219 0.5548781), wk = 0.0025907 k( 319) = ( 0.5000000 0.4512195 0.5487805), wk = 0.0025907 k( 320) = ( 0.5000000 0.4573171 0.5426829), wk = 0.0025907 k( 321) = ( 0.5000000 0.4634146 0.5365854), wk = 0.0025907 k( 322) = ( 0.5000000 0.4695122 0.5304878), wk = 0.0025907 k( 323) = ( 0.5000000 0.4756098 0.5243902), wk = 0.0025907 k( 324) = ( 0.5000000 0.4817073 0.5182927), wk = 0.0025907 k( 325) = ( 0.5000000 0.4878049 0.5121951), wk = 0.0025907 k( 326) = ( 0.5000000 0.4939024 0.5060976), wk = 0.0025907 k( 327) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025907 k( 328) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025907 k( 329) = ( 0.4965278 0.4965278 0.5069444), wk = 0.0025907 k( 330) = ( 0.4930556 0.4930556 0.5138889), wk = 0.0025907 k( 331) = ( 0.4895833 0.4895833 0.5208333), wk = 0.0025907 k( 332) = ( 0.4861111 0.4861111 0.5277778), wk = 0.0025907 k( 333) = ( 0.4826389 0.4826389 0.5347222), wk = 0.0025907 k( 334) = ( 0.4791667 0.4791667 0.5416667), wk = 0.0025907 k( 335) = ( 0.4756944 0.4756944 0.5486111), wk = 0.0025907 k( 336) = ( 0.4722222 0.4722222 0.5555556), wk = 0.0025907 k( 337) = ( 0.4687500 0.4687500 0.5625000), wk = 0.0025907 k( 338) = ( 0.4652778 0.4652778 0.5694444), wk = 0.0025907 k( 339) = ( 0.4618056 0.4618056 0.5763889), wk = 0.0025907 k( 340) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0025907 k( 341) = ( 0.4548611 0.4548611 0.5902778), wk = 0.0025907 k( 342) = ( 0.4513889 0.4513889 0.5972222), wk = 0.0025907 k( 343) = ( 0.4479167 0.4479167 0.6041667), wk = 0.0025907 k( 344) = ( 0.4444444 0.4444444 0.6111111), wk = 0.0025907 k( 345) = ( 0.4409722 0.4409722 0.6180556), wk = 0.0025907 k( 346) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0025907 k( 347) = ( 0.4340278 0.4340278 0.6319444), wk = 0.0025907 k( 348) = ( 0.4305556 0.4305556 0.6388889), wk = 0.0025907 k( 349) = ( 0.4270833 0.4270833 0.6458333), wk = 0.0025907 k( 350) = ( 0.4236111 0.4236111 0.6527778), wk = 0.0025907 k( 351) = ( 0.4201389 0.4201389 0.6597222), wk = 0.0025907 k( 352) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0025907 k( 353) = ( 0.4131944 0.4131944 0.6736111), wk = 0.0025907 k( 354) = ( 0.4097222 0.4097222 0.6805556), wk = 0.0025907 k( 355) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0025907 k( 356) = ( 0.4027778 0.4027778 0.6944444), wk = 0.0025907 k( 357) = ( 0.3993056 0.3993056 0.7013889), wk = 0.0025907 k( 358) = ( 0.3958333 0.3958333 0.7083333), wk = 0.0025907 k( 359) = ( 0.3923611 0.3923611 0.7152778), wk = 0.0025907 k( 360) = ( 0.3888889 0.3888889 0.7222222), wk = 0.0025907 k( 361) = ( 0.3854167 0.3854167 0.7291667), wk = 0.0025907 k( 362) = ( 0.3819444 0.3819444 0.7361111), wk = 0.0025907 k( 363) = ( 0.3784722 0.3784722 0.7430556), wk = 0.0025907 k( 364) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0025907 k( 365) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0025907 k( 366) = ( 0.6190476 0.2380952 0.6190476), wk = 0.0025907 k( 367) = ( 0.6130952 0.2261905 0.6130952), wk = 0.0025907 k( 368) = ( 0.6071429 0.2142857 0.6071429), wk = 0.0025907 k( 369) = ( 0.6011905 0.2023810 0.6011905), wk = 0.0025907 k( 370) = ( 0.5952381 0.1904762 0.5952381), wk = 0.0025907 k( 371) = ( 0.5892857 0.1785714 0.5892857), wk = 0.0025907 k( 372) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0025907 k( 373) = ( 0.5773810 0.1547619 0.5773810), wk = 0.0025907 k( 374) = ( 0.5714286 0.1428571 0.5714286), wk = 0.0025907 k( 375) = ( 0.5654762 0.1309524 0.5654762), wk = 0.0025907 k( 376) = ( 0.5595238 0.1190476 0.5595238), wk = 0.0025907 k( 377) = ( 0.5535714 0.1071429 0.5535714), wk = 0.0025907 k( 378) = ( 0.5476190 0.0952381 0.5476190), wk = 0.0025907 k( 379) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0025907 k( 380) = ( 0.5357143 0.0714286 0.5357143), wk = 0.0025907 k( 381) = ( 0.5297619 0.0595238 0.5297619), wk = 0.0025907 k( 382) = ( 0.5238095 0.0476190 0.5238095), wk = 0.0025907 k( 383) = ( 0.5178571 0.0357143 0.5178571), wk = 0.0025907 k( 384) = ( 0.5119048 0.0238095 0.5119048), wk = 0.0025907 k( 385) = ( 0.5059524 0.0119048 0.5059524), wk = 0.0025907 k( 386) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025907 Dense grid: 74129 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 9305 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 76, 26) NL pseudopotentials 0.04 Mb ( 38, 68) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2060) G-vector shells 0.00 Mb ( 494) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 76, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.05 Mb ( 68, 2, 26) The potential is recalculated from file : ./CdS.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.3 secs Computing kpt #: 2 total cpu time spent up to now is 4.5 secs Computing kpt #: 3 total cpu time spent up to now is 4.6 secs Computing kpt #: 4 total cpu time spent up to now is 4.8 secs Computing kpt #: 5 total cpu time spent up to now is 4.9 secs Computing kpt #: 6 total cpu time spent up to now is 5.0 secs Computing kpt #: 7 total cpu time spent up to now is 5.2 secs Computing kpt #: 8 total cpu time spent up to now is 5.3 secs Computing kpt #: 9 total cpu time spent up to now is 5.5 secs Computing kpt #: 10 total cpu time spent up to now is 5.6 secs Computing kpt #: 11 total cpu time spent up to now is 5.8 secs Computing kpt #: 12 total cpu time spent up to now is 5.9 secs Computing kpt #: 13 total cpu time spent up to now is 6.1 secs Computing kpt #: 14 total cpu time spent up to now is 6.2 secs Computing kpt #: 15 total cpu time spent up to now is 6.3 secs Computing kpt #: 16 total cpu time spent up to now is 6.5 secs Computing kpt #: 17 total cpu time spent up to now is 6.6 secs Computing kpt #: 18 total cpu time spent up to now is 6.7 secs Computing kpt #: 19 total cpu time spent up to now is 6.9 secs Computing kpt #: 20 total cpu time spent up to now is 7.0 secs Computing kpt #: 21 total cpu time spent up to now is 7.1 secs Computing kpt #: 22 total cpu time spent up to now is 7.3 secs Computing kpt #: 23 total cpu time spent up to now is 7.4 secs Computing kpt #: 24 total cpu time spent up to now is 7.5 secs Computing kpt #: 25 total cpu time spent up to now is 7.6 secs Computing kpt #: 26 total cpu time spent up to now is 7.8 secs Computing kpt #: 27 total cpu time spent up to now is 7.9 secs Computing kpt #: 28 total cpu time spent up to now is 8.0 secs Computing kpt #: 29 total cpu time spent up to now is 8.1 secs Computing kpt #: 30 total cpu time spent up to now is 8.3 secs Computing kpt #: 31 total cpu time spent up to now is 8.4 secs Computing kpt #: 32 total cpu time spent up to now is 8.5 secs Computing kpt #: 33 total cpu time spent up to now is 8.6 secs Computing kpt #: 34 total cpu time spent up to now is 8.7 secs Computing kpt #: 35 total cpu time spent up to now is 8.9 secs Computing kpt #: 36 total cpu time spent up to now is 9.0 secs Computing kpt #: 37 total cpu time spent up to now is 9.1 secs Computing kpt #: 38 total cpu time spent up to now is 9.2 secs Computing kpt #: 39 total cpu time spent up to now is 9.3 secs Computing kpt #: 40 total cpu time spent up to now is 9.4 secs Computing kpt #: 41 total cpu time spent up to now is 9.6 secs Computing kpt #: 42 total cpu time spent up to now is 9.9 secs Computing kpt #: 43 total cpu time spent up to now is 10.1 secs Computing kpt #: 44 total cpu time spent up to now is 10.2 secs Computing kpt #: 45 total cpu time spent up to now is 10.3 secs Computing kpt #: 46 total cpu time spent up to now is 10.4 secs Computing kpt #: 47 total cpu time spent up to now is 10.6 secs Computing kpt #: 48 total cpu time spent up to now is 10.7 secs Computing kpt #: 49 total cpu time spent up to now is 10.8 secs Computing kpt #: 50 total cpu time spent up to now is 10.9 secs Computing kpt #: 51 total cpu time spent up to now is 11.0 secs Computing kpt #: 52 total cpu time spent up to now is 11.2 secs Computing kpt #: 53 total cpu time spent up to now is 11.3 secs Computing kpt #: 54 total cpu time spent up to now is 11.4 secs Computing kpt #: 55 total cpu time spent up to now is 11.6 secs Computing kpt #: 56 total cpu time spent up to now is 11.7 secs Computing kpt #: 57 total cpu time spent up to now is 11.8 secs Computing kpt #: 58 total cpu time spent up to now is 11.9 secs Computing kpt #: 59 total cpu time spent up to now is 12.0 secs Computing kpt #: 60 total cpu time spent up to now is 12.1 secs Computing kpt #: 61 total cpu time spent up to now is 12.3 secs Computing kpt #: 62 total cpu time spent up to now is 12.4 secs Computing kpt #: 63 total cpu time spent up to now is 12.5 secs Computing kpt #: 64 total cpu time spent up to now is 12.6 secs Computing kpt #: 65 total cpu time spent up to now is 12.7 secs Computing kpt #: 66 total cpu time spent up to now is 12.8 secs Computing kpt #: 67 total cpu time spent up to now is 13.0 secs Computing kpt #: 68 total cpu time spent up to now is 13.1 secs Computing kpt #: 69 total cpu time spent up to now is 13.2 secs Computing kpt #: 70 total cpu time spent up to now is 13.3 secs Computing kpt #: 71 total cpu time spent up to now is 13.4 secs Computing kpt #: 72 total cpu time spent up to now is 13.5 secs Computing kpt #: 73 total cpu time spent up to now is 13.6 secs Computing kpt #: 74 total cpu time spent up to now is 13.7 secs Computing kpt #: 75 total cpu time spent up to now is 13.8 secs Computing kpt #: 76 total cpu time spent up to now is 13.9 secs Computing kpt #: 77 total cpu time spent up to now is 14.0 secs Computing kpt #: 78 total cpu time spent up to now is 14.1 secs Computing kpt #: 79 total cpu time spent up to now is 14.2 secs Computing kpt #: 80 total cpu time spent up to now is 14.3 secs Computing kpt #: 81 total cpu time spent up to now is 14.4 secs Computing kpt #: 82 total cpu time spent up to now is 14.5 secs Computing kpt #: 83 total cpu time spent up to now is 14.6 secs Computing kpt #: 84 total cpu time spent up to now is 14.7 secs Computing kpt #: 85 total cpu time spent up to now is 14.8 secs Computing kpt #: 86 total cpu time spent up to now is 14.9 secs Computing kpt #: 87 total cpu time spent up to now is 15.0 secs Computing kpt #: 88 total cpu time spent up to now is 15.1 secs Computing kpt #: 89 total cpu time spent up to now is 15.2 secs Computing kpt #: 90 total cpu time spent up to now is 15.3 secs Computing kpt #: 91 total cpu time spent up to now is 15.4 secs Computing kpt #: 92 total cpu time spent up to now is 15.5 secs Computing kpt #: 93 total cpu time spent up to now is 15.6 secs Computing kpt #: 94 total cpu time spent up to now is 15.7 secs Computing kpt #: 95 total cpu time spent up to now is 15.8 secs Computing kpt #: 96 total cpu time spent up to now is 15.9 secs Computing kpt #: 97 total cpu time spent up to now is 16.0 secs Computing kpt #: 98 total cpu time spent up to now is 16.1 secs Computing kpt #: 99 total cpu time spent up to now is 16.2 secs Computing kpt #: 100 total cpu time spent up to now is 16.3 secs Computing kpt #: 101 total cpu time spent up to now is 16.4 secs Computing kpt #: 102 total cpu time spent up to now is 16.5 secs Computing kpt #: 103 total cpu time spent up to now is 16.6 secs Computing kpt #: 104 total cpu time spent up to now is 16.8 secs Computing kpt #: 105 total cpu time spent up to now is 16.9 secs Computing kpt #: 106 total cpu time spent up to now is 17.0 secs Computing kpt #: 107 total cpu time spent up to now is 17.1 secs Computing kpt #: 108 total cpu time spent up to now is 17.2 secs Computing kpt #: 109 total cpu time spent up to now is 17.3 secs Computing kpt #: 110 total cpu time spent up to now is 17.4 secs Computing kpt #: 111 total cpu time spent up to now is 17.5 secs Computing kpt #: 112 total cpu time spent up to now is 17.6 secs Computing kpt #: 113 total cpu time spent up to now is 17.7 secs Computing kpt #: 114 total cpu time spent up to now is 17.8 secs Computing kpt #: 115 total cpu time spent up to now is 17.9 secs Computing kpt #: 116 total cpu time spent up to now is 18.0 secs Computing kpt #: 117 total cpu time spent up to now is 18.1 secs Computing kpt #: 118 total cpu time spent up to now is 18.2 secs Computing kpt #: 119 total cpu time spent up to now is 18.3 secs Computing kpt #: 120 total cpu time spent up to now is 18.4 secs Computing kpt #: 121 total cpu time spent up to now is 18.5 secs Computing kpt #: 122 total cpu time spent up to now is 18.6 secs Computing kpt #: 123 total cpu time spent up to now is 18.7 secs Computing kpt #: 124 total cpu time spent up to now is 18.8 secs Computing kpt #: 125 total cpu time spent up to now is 18.9 secs Computing kpt #: 126 total cpu time spent up to now is 19.0 secs Computing kpt #: 127 total cpu time spent up to now is 19.1 secs Computing kpt #: 128 total cpu time spent up to now is 19.2 secs Computing kpt #: 129 total cpu time spent up to now is 19.3 secs Computing kpt #: 130 total cpu time spent up to now is 19.4 secs Computing kpt #: 131 total cpu time spent up to now is 19.5 secs Computing kpt #: 132 total cpu time spent up to now is 19.6 secs Computing kpt #: 133 total cpu time spent up to now is 19.7 secs Computing kpt #: 134 total cpu time spent up to now is 19.9 secs Computing kpt #: 135 total cpu time spent up to now is 20.0 secs Computing kpt #: 136 total cpu time spent up to now is 20.1 secs Computing kpt #: 137 total cpu time spent up to now is 20.2 secs Computing kpt #: 138 total cpu time spent up to now is 20.3 secs Computing kpt #: 139 total cpu time spent up to now is 20.4 secs Computing kpt #: 140 total cpu time spent up to now is 20.5 secs Computing kpt #: 141 total cpu time spent up to now is 20.6 secs Computing kpt #: 142 total cpu time spent up to now is 20.7 secs Computing kpt #: 143 total cpu time spent up to now is 20.8 secs Computing kpt #: 144 total cpu time spent up to now is 20.9 secs Computing kpt #: 145 total cpu time spent up to now is 21.0 secs Computing kpt #: 146 total cpu time spent up to now is 21.1 secs Computing kpt #: 147 total cpu time spent up to now is 21.2 secs Computing kpt #: 148 total cpu time spent up to now is 21.4 secs Computing kpt #: 149 total cpu time spent up to now is 21.5 secs Computing kpt #: 150 total cpu time spent up to now is 21.6 secs Computing kpt #: 151 total cpu time spent up to now is 21.7 secs Computing kpt #: 152 total cpu time spent up to now is 21.8 secs Computing kpt #: 153 total cpu time spent up to now is 21.9 secs Computing kpt #: 154 total cpu time spent up to now is 22.0 secs Computing kpt #: 155 total cpu time spent up to now is 22.1 secs Computing kpt #: 156 total cpu time spent up to now is 22.3 secs Computing kpt #: 157 total cpu time spent up to now is 22.4 secs Computing kpt #: 158 total cpu time spent up to now is 22.5 secs Computing kpt #: 159 total cpu time spent up to now is 22.6 secs Computing kpt #: 160 total cpu time spent up to now is 22.7 secs Computing kpt #: 161 total cpu time spent up to now is 22.9 secs Computing kpt #: 162 total cpu time spent up to now is 23.0 secs Computing kpt #: 163 total cpu time spent up to now is 23.2 secs Computing kpt #: 164 total cpu time spent up to now is 23.3 secs Computing kpt #: 165 total cpu time spent up to now is 23.5 secs Computing kpt #: 166 total cpu time spent up to now is 23.6 secs Computing kpt #: 167 total cpu time spent up to now is 23.8 secs Computing kpt #: 168 total cpu time spent up to now is 23.9 secs Computing kpt #: 169 total cpu time spent up to now is 24.1 secs Computing kpt #: 170 total cpu time spent up to now is 24.2 secs Computing kpt #: 171 total cpu time spent up to now is 24.3 secs Computing kpt #: 172 total cpu time spent up to now is 24.4 secs Computing kpt #: 173 total cpu time spent up to now is 24.6 secs Computing kpt #: 174 total cpu time spent up to now is 25.0 secs Computing kpt #: 175 total cpu time spent up to now is 25.1 secs Computing kpt #: 176 total cpu time spent up to now is 25.2 secs Computing kpt #: 177 total cpu time spent up to now is 25.4 secs Computing kpt #: 178 total cpu time spent up to now is 25.5 secs Computing kpt #: 179 total cpu time spent up to now is 25.6 secs Computing kpt #: 180 total cpu time spent up to now is 25.7 secs Computing kpt #: 181 total cpu time spent up to now is 25.9 secs Computing kpt #: 182 total cpu time spent up to now is 26.0 secs Computing kpt #: 183 total cpu time spent up to now is 26.1 secs Computing kpt #: 184 total cpu time spent up to now is 26.2 secs Computing kpt #: 185 total cpu time spent up to now is 26.4 secs Computing kpt #: 186 total cpu time spent up to now is 26.5 secs Computing kpt #: 187 total cpu time spent up to now is 26.6 secs Computing kpt #: 188 total cpu time spent up to now is 26.7 secs Computing kpt #: 189 total cpu time spent up to now is 26.9 secs Computing kpt #: 190 total cpu time spent up to now is 27.0 secs Computing kpt #: 191 total cpu time spent up to now is 27.1 secs Computing kpt #: 192 total cpu time spent up to now is 27.2 secs Computing kpt #: 193 total cpu time spent up to now is 27.4 secs Computing kpt #: 194 total cpu time spent up to now is 27.5 secs Computing kpt #: 195 total cpu time spent up to now is 27.6 secs Computing kpt #: 196 total cpu time spent up to now is 27.7 secs Computing kpt #: 197 total cpu time spent up to now is 27.8 secs Computing kpt #: 198 total cpu time spent up to now is 27.9 secs Computing kpt #: 199 total cpu time spent up to now is 28.0 secs Computing kpt #: 200 total cpu time spent up to now is 28.2 secs Computing kpt #: 201 total cpu time spent up to now is 28.3 secs Computing kpt #: 202 total cpu time spent up to now is 28.4 secs Computing kpt #: 203 total cpu time spent up to now is 28.5 secs Computing kpt #: 204 total cpu time spent up to now is 28.6 secs Computing kpt #: 205 total cpu time spent up to now is 28.7 secs Computing kpt #: 206 total cpu time spent up to now is 28.8 secs Computing kpt #: 207 total cpu time spent up to now is 28.9 secs Computing kpt #: 208 total cpu time spent up to now is 29.0 secs Computing kpt #: 209 total cpu time spent up to now is 29.1 secs Computing kpt #: 210 total cpu time spent up to now is 29.2 secs Computing kpt #: 211 total cpu time spent up to now is 29.3 secs Computing kpt #: 212 total cpu time spent up to now is 29.4 secs Computing kpt #: 213 total cpu time spent up to now is 29.5 secs Computing kpt #: 214 total cpu time spent up to now is 29.6 secs Computing kpt #: 215 total cpu time spent up to now is 29.7 secs Computing kpt #: 216 total cpu time spent up to now is 29.8 secs Computing kpt #: 217 total cpu time spent up to now is 29.9 secs Computing kpt #: 218 total cpu time spent up to now is 30.0 secs Computing kpt #: 219 total cpu time spent up to now is 30.1 secs Computing kpt #: 220 total cpu time spent up to now is 30.2 secs Computing kpt #: 221 total cpu time spent up to now is 30.3 secs Computing kpt #: 222 total cpu time spent up to now is 30.4 secs Computing kpt #: 223 total cpu time spent up to now is 30.5 secs Computing kpt #: 224 total cpu time spent up to now is 30.6 secs Computing kpt #: 225 total cpu time spent up to now is 30.7 secs Computing kpt #: 226 total cpu time spent up to now is 30.7 secs Computing kpt #: 227 total cpu time spent up to now is 30.8 secs Computing kpt #: 228 total cpu time spent up to now is 30.9 secs Computing kpt #: 229 total cpu time spent up to now is 31.0 secs Computing kpt #: 230 total cpu time spent up to now is 31.1 secs Computing kpt #: 231 total cpu time spent up to now is 31.2 secs Computing kpt #: 232 total cpu time spent up to now is 31.3 secs Computing kpt #: 233 total cpu time spent up to now is 31.4 secs Computing kpt #: 234 total cpu time spent up to now is 31.5 secs Computing kpt #: 235 total cpu time spent up to now is 31.6 secs Computing kpt #: 236 total cpu time spent up to now is 31.7 secs Computing kpt #: 237 total cpu time spent up to now is 31.8 secs Computing kpt #: 238 total cpu time spent up to now is 31.9 secs Computing kpt #: 239 total cpu time spent up to now is 32.0 secs Computing kpt #: 240 total cpu time spent up to now is 32.1 secs Computing kpt #: 241 total cpu time spent up to now is 32.2 secs Computing kpt #: 242 total cpu time spent up to now is 32.3 secs Computing kpt #: 243 total cpu time spent up to now is 32.4 secs Computing kpt #: 244 total cpu time spent up to now is 32.5 secs Computing kpt #: 245 total cpu time spent up to now is 32.6 secs Computing kpt #: 246 total cpu time spent up to now is 32.7 secs Computing kpt #: 247 total cpu time spent up to now is 32.8 secs Computing kpt #: 248 total cpu time spent up to now is 32.9 secs Computing kpt #: 249 total cpu time spent up to now is 33.0 secs Computing kpt #: 250 total cpu time spent up to now is 33.1 secs Computing kpt #: 251 total cpu time spent up to now is 33.2 secs Computing kpt #: 252 total cpu time spent up to now is 33.3 secs Computing kpt #: 253 total cpu time spent up to now is 33.4 secs Computing kpt #: 254 total cpu time spent up to now is 33.6 secs Computing kpt #: 255 total cpu time spent up to now is 33.7 secs Computing kpt #: 256 total cpu time spent up to now is 33.8 secs Computing kpt #: 257 total cpu time spent up to now is 33.9 secs Computing kpt #: 258 total cpu time spent up to now is 34.0 secs Computing kpt #: 259 total cpu time spent up to now is 34.1 secs Computing kpt #: 260 total cpu time spent up to now is 34.2 secs Computing kpt #: 261 total cpu time spent up to now is 34.3 secs Computing kpt #: 262 total cpu time spent up to now is 34.4 secs Computing kpt #: 263 total cpu time spent up to now is 34.5 secs Computing kpt #: 264 total cpu time spent up to now is 34.6 secs Computing kpt #: 265 total cpu time spent up to now is 34.7 secs Computing kpt #: 266 total cpu time spent up to now is 34.8 secs Computing kpt #: 267 total cpu time spent up to now is 34.9 secs Computing kpt #: 268 total cpu time spent up to now is 35.0 secs Computing kpt #: 269 total cpu time spent up to now is 35.1 secs Computing kpt #: 270 total cpu time spent up to now is 35.2 secs Computing kpt #: 271 total cpu time spent up to now is 35.3 secs Computing kpt #: 272 total cpu time spent up to now is 35.4 secs Computing kpt #: 273 total cpu time spent up to now is 35.5 secs Computing kpt #: 274 total cpu time spent up to now is 35.6 secs Computing kpt #: 275 total cpu time spent up to now is 35.7 secs Computing kpt #: 276 total cpu time spent up to now is 35.8 secs Computing kpt #: 277 total cpu time spent up to now is 35.9 secs Computing kpt #: 278 total cpu time spent up to now is 36.1 secs Computing kpt #: 279 total cpu time spent up to now is 36.2 secs Computing kpt #: 280 total cpu time spent up to now is 36.3 secs Computing kpt #: 281 total cpu time spent up to now is 36.4 secs Computing kpt #: 282 total cpu time spent up to now is 36.5 secs Computing kpt #: 283 total cpu time spent up to now is 36.5 secs Computing kpt #: 284 total cpu time spent up to now is 36.6 secs Computing kpt #: 285 total cpu time spent up to now is 36.7 secs Computing kpt #: 286 total cpu time spent up to now is 36.8 secs Computing kpt #: 287 total cpu time spent up to now is 36.9 secs Computing kpt #: 288 total cpu time spent up to now is 37.0 secs Computing kpt #: 289 total cpu time spent up to now is 37.1 secs Computing kpt #: 290 total cpu time spent up to now is 37.2 secs Computing kpt #: 291 total cpu time spent up to now is 37.4 secs Computing kpt #: 292 total cpu time spent up to now is 37.5 secs Computing kpt #: 293 total cpu time spent up to now is 37.6 secs Computing kpt #: 294 total cpu time spent up to now is 37.7 secs Computing kpt #: 295 total cpu time spent up to now is 37.8 secs Computing kpt #: 296 total cpu time spent up to now is 37.9 secs Computing kpt #: 297 total cpu time spent up to now is 38.0 secs Computing kpt #: 298 total cpu time spent up to now is 38.1 secs Computing kpt #: 299 total cpu time spent up to now is 38.2 secs Computing kpt #: 300 total cpu time spent up to now is 38.3 secs Computing kpt #: 301 total cpu time spent up to now is 38.4 secs Computing kpt #: 302 total cpu time spent up to now is 38.5 secs Computing kpt #: 303 total cpu time spent up to now is 38.6 secs Computing kpt #: 304 total cpu time spent up to now is 38.7 secs Computing kpt #: 305 total cpu time spent up to now is 38.8 secs Computing kpt #: 306 total cpu time spent up to now is 38.9 secs Computing kpt #: 307 total cpu time spent up to now is 39.0 secs Computing kpt #: 308 total cpu time spent up to now is 39.1 secs Computing kpt #: 309 total cpu time spent up to now is 39.2 secs Computing kpt #: 310 total cpu time spent up to now is 39.3 secs Computing kpt #: 311 total cpu time spent up to now is 39.4 secs Computing kpt #: 312 total cpu time spent up to now is 39.5 secs Computing kpt #: 313 total cpu time spent up to now is 39.6 secs Computing kpt #: 314 total cpu time spent up to now is 39.8 secs Computing kpt #: 315 total cpu time spent up to now is 39.9 secs Computing kpt #: 316 total cpu time spent up to now is 40.0 secs Computing kpt #: 317 total cpu time spent up to now is 40.1 secs Computing kpt #: 318 total cpu time spent up to now is 40.2 secs Computing kpt #: 319 total cpu time spent up to now is 40.3 secs Computing kpt #: 320 total cpu time spent up to now is 40.4 secs Computing kpt #: 321 total cpu time spent up to now is 40.5 secs Computing kpt #: 322 total cpu time spent up to now is 40.6 secs Computing kpt #: 323 total cpu time spent up to now is 40.7 secs Computing kpt #: 324 total cpu time spent up to now is 40.8 secs Computing kpt #: 325 total cpu time spent up to now is 40.9 secs Computing kpt #: 326 total cpu time spent up to now is 41.0 secs Computing kpt #: 327 total cpu time spent up to now is 41.1 secs Computing kpt #: 328 total cpu time spent up to now is 41.2 secs Computing kpt #: 329 total cpu time spent up to now is 41.2 secs Computing kpt #: 330 total cpu time spent up to now is 41.3 secs Computing kpt #: 331 total cpu time spent up to now is 41.4 secs Computing kpt #: 332 total cpu time spent up to now is 41.5 secs Computing kpt #: 333 total cpu time spent up to now is 41.6 secs Computing kpt #: 334 total cpu time spent up to now is 41.7 secs Computing kpt #: 335 total cpu time spent up to now is 41.8 secs Computing kpt #: 336 total cpu time spent up to now is 41.9 secs Computing kpt #: 337 total cpu time spent up to now is 42.0 secs Computing kpt #: 338 total cpu time spent up to now is 42.1 secs Computing kpt #: 339 total cpu time spent up to now is 42.2 secs Computing kpt #: 340 total cpu time spent up to now is 42.3 secs Computing kpt #: 341 total cpu time spent up to now is 42.4 secs Computing kpt #: 342 total cpu time spent up to now is 42.5 secs Computing kpt #: 343 total cpu time spent up to now is 42.6 secs Computing kpt #: 344 total cpu time spent up to now is 42.8 secs Computing kpt #: 345 total cpu time spent up to now is 42.9 secs Computing kpt #: 346 total cpu time spent up to now is 43.0 secs Computing kpt #: 347 total cpu time spent up to now is 43.1 secs Computing kpt #: 348 total cpu time spent up to now is 43.2 secs Computing kpt #: 349 total cpu time spent up to now is 43.3 secs Computing kpt #: 350 total cpu time spent up to now is 43.4 secs Computing kpt #: 351 total cpu time spent up to now is 43.5 secs Computing kpt #: 352 total cpu time spent up to now is 43.6 secs Computing kpt #: 353 total cpu time spent up to now is 43.7 secs Computing kpt #: 354 total cpu time spent up to now is 43.8 secs Computing kpt #: 355 total cpu time spent up to now is 43.9 secs Computing kpt #: 356 total cpu time spent up to now is 44.0 secs Computing kpt #: 357 total cpu time spent up to now is 44.1 secs Computing kpt #: 358 total cpu time spent up to now is 44.2 secs Computing kpt #: 359 total cpu time spent up to now is 44.3 secs Computing kpt #: 360 total cpu time spent up to now is 44.4 secs Computing kpt #: 361 total cpu time spent up to now is 44.5 secs Computing kpt #: 362 total cpu time spent up to now is 44.7 secs Computing kpt #: 363 total cpu time spent up to now is 44.8 secs Computing kpt #: 364 total cpu time spent up to now is 44.9 secs Computing kpt #: 365 total cpu time spent up to now is 45.0 secs Computing kpt #: 366 total cpu time spent up to now is 45.1 secs Computing kpt #: 367 total cpu time spent up to now is 45.2 secs Computing kpt #: 368 total cpu time spent up to now is 45.3 secs Computing kpt #: 369 total cpu time spent up to now is 45.4 secs Computing kpt #: 370 total cpu time spent up to now is 45.5 secs Computing kpt #: 371 total cpu time spent up to now is 45.6 secs Computing kpt #: 372 total cpu time spent up to now is 45.7 secs Computing kpt #: 373 total cpu time spent up to now is 45.8 secs Computing kpt #: 374 total cpu time spent up to now is 45.9 secs Computing kpt #: 375 total cpu time spent up to now is 46.1 secs Computing kpt #: 376 total cpu time spent up to now is 46.2 secs Computing kpt #: 377 total cpu time spent up to now is 46.3 secs Computing kpt #: 378 total cpu time spent up to now is 46.4 secs Computing kpt #: 379 total cpu time spent up to now is 46.5 secs Computing kpt #: 380 total cpu time spent up to now is 46.6 secs Computing kpt #: 381 total cpu time spent up to now is 46.8 secs Computing kpt #: 382 total cpu time spent up to now is 46.9 secs Computing kpt #: 383 total cpu time spent up to now is 47.0 secs Computing kpt #: 384 total cpu time spent up to now is 47.1 secs Computing kpt #: 385 total cpu time spent up to now is 47.3 secs Computing kpt #: 386 total cpu time spent up to now is 47.4 secs ethr = 5.56E-08, avg # of iterations = 15.2 total cpu time spent up to now is 47.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1139 PWs) bands (ev): -4.5378 -4.5378 0.3417 0.3417 0.3417 0.3417 1.0211 1.0211 1.0211 1.0211 1.0213 1.0213 7.5238 7.5238 7.6594 7.6594 7.6594 7.6594 9.4076 9.4076 17.5593 17.5593 17.5593 17.5593 17.6248 17.6248 k = 0.0086-0.0050 0.0070 ( 1163 PWs) bands (ev): -4.5369 -4.5369 0.3415 0.3415 0.3417 0.3417 1.0207 1.0207 1.0211 1.0211 1.0213 1.0213 7.5203 7.5203 7.6527 7.6527 7.6585 7.6585 9.4201 9.4201 17.5524 17.5524 17.5561 17.5561 17.6204 17.6204 k = 0.0172-0.0100 0.0141 ( 1167 PWs) bands (ev): -4.5342 -4.5342 0.3411 0.3411 0.3417 0.3417 1.0196 1.0196 1.0210 1.0210 1.0216 1.0216 7.5087 7.5087 7.6345 7.6345 7.6558 7.6558 9.4565 9.4565 17.5306 17.5306 17.5472 17.5472 17.6096 17.6096 k = 0.0259-0.0149 0.0211 ( 1167 PWs) bands (ev): -4.5298 -4.5298 0.3404 0.3404 0.3418 0.3418 1.0180 1.0180 1.0208 1.0208 1.0223 1.0223 7.4856 7.4856 7.6103 7.6103 7.6515 7.6515 9.5150 9.5150 17.4924 17.4924 17.5329 17.5329 17.5956 17.5956 k = 0.0345-0.0199 0.0282 ( 1179 PWs) bands (ev): -4.5235 -4.5235 0.3394 0.3394 0.3418 0.3418 1.0156 1.0156 1.0205 1.0205 1.0231 1.0231 7.4470 7.4470 7.5868 7.5868 7.6453 7.6453 9.5924 9.5924 17.4388 17.4388 17.5137 17.5137 17.5802 17.5802 k = 0.0431-0.0249 0.0352 ( 1179 PWs) bands (ev): -4.5155 -4.5155 0.3383 0.3383 0.3419 0.3419 1.0127 1.0127 1.0201 1.0201 1.0243 1.0243 7.3930 7.3930 7.5671 7.5671 7.6374 7.6374 9.6858 9.6858 17.3729 17.3729 17.4905 17.4905 17.5634 17.5634 k = 0.0517-0.0299 0.0422 ( 1183 PWs) bands (ev): -4.5058 -4.5058 0.3368 0.3368 0.3421 0.3421 1.0092 1.0092 1.0197 1.0197 1.0257 1.0257 7.3272 7.3272 7.5501 7.5501 7.6278 7.6278 9.7922 9.7922 17.2975 17.2975 17.4638 17.4638 17.5456 17.5456 k = 0.0603-0.0348 0.0493 ( 1183 PWs) bands (ev): -4.4944 -4.4944 0.3351 0.3351 0.3423 0.3423 1.0053 1.0053 1.0193 1.0193 1.0274 1.0274 7.2537 7.2537 7.5340 7.5340 7.6164 7.6164 9.9092 9.9092 17.2151 17.2151 17.4341 17.4341 17.5269 17.5269 k = 0.0690-0.0398 0.0563 ( 1183 PWs) bands (ev): -4.4813 -4.4813 0.3331 0.3331 0.3424 0.3424 1.0010 1.0010 1.0188 1.0188 1.0293 1.0293 7.1755 7.1755 7.5177 7.5177 7.6033 7.6033 10.0347 10.0347 17.1276 17.1276 17.4009 17.4009 17.5081 17.5081 k = 0.0776-0.0448 0.0633 ( 1179 PWs) bands (ev): -4.4667 -4.4667 0.3310 0.3310 0.3427 0.3427 0.9965 0.9965 1.0182 1.0182 1.0315 1.0315 7.0946 7.0946 7.5005 7.5005 7.5885 7.5885 10.1670 10.1670 17.0367 17.0367 17.3610 17.3610 17.4895 17.4895 k = 0.0862-0.0498 0.0704 ( 1179 PWs) bands (ev): -4.4504 -4.4504 0.3286 0.3286 0.3429 0.3429 0.9916 0.9916 1.0176 1.0176 1.0339 1.0339 7.0123 7.0123 7.4821 7.4821 7.5719 7.5719 10.3045 10.3045 16.9434 16.9434 17.3014 17.3014 17.4719 17.4719 k = 0.0948-0.0547 0.0774 ( 1171 PWs) bands (ev): -4.4327 -4.4327 0.3261 0.3261 0.3431 0.3431 0.9867 0.9867 1.0170 1.0170 1.0367 1.0367 6.9298 6.9298 7.4623 7.4623 7.5538 7.5538 10.4460 10.4460 16.8488 16.8488 17.1794 17.1794 17.4556 17.4556 k = 0.1034-0.0597 0.0845 ( 1171 PWs) bands (ev): -4.4136 -4.4136 0.3233 0.3233 0.3434 0.3434 0.9817 0.9817 1.0163 1.0163 1.0396 1.0396 6.8476 6.8476 7.4411 7.4411 7.5339 7.5339 10.5902 10.5902 16.7537 16.7537 16.9784 16.9784 17.3843 17.3843 k = 0.1121-0.0647 0.0915 ( 1171 PWs) bands (ev): -4.3931 -4.3931 0.3205 0.3205 0.3436 0.3436 0.9768 0.9768 1.0155 1.0155 1.0428 1.0428 6.7664 6.7664 7.4184 7.4184 7.5125 7.5125 10.7359 10.7359 16.6585 16.6585 16.7478 16.7478 17.3466 17.3466 k = 0.1207-0.0697 0.0985 ( 1163 PWs) bands (ev): -4.3713 -4.3713 0.3176 0.3176 0.3439 0.3439 0.9721 0.9721 1.0148 1.0148 1.0464 1.0464 6.6865 6.6865 7.3942 7.3942 7.4894 7.4894 10.8818 10.8818 16.5122 16.5122 16.5639 16.5639 17.3223 17.3223 k = 0.1293-0.0747 0.1056 ( 1163 PWs) bands (ev): -4.3484 -4.3484 0.3147 0.3147 0.3442 0.3442 0.9677 0.9677 1.0141 1.0141 1.0501 1.0501 6.6081 6.6081 7.3684 7.3684 7.4648 7.4648 11.0266 11.0266 16.2794 16.2794 16.4700 16.4700 17.3053 17.3053 k = 0.1379-0.0796 0.1126 ( 1163 PWs) bands (ev): -4.3243 -4.3243 0.3119 0.3119 0.3444 0.3444 0.9636 0.9636 1.0133 1.0133 1.0541 1.0541 6.5315 6.5315 7.3413 7.3413 7.4387 7.4387 11.1686 11.1686 16.0529 16.0529 16.3773 16.3773 17.2940 17.2940 k = 0.1466-0.0846 0.1197 ( 1163 PWs) bands (ev): -4.2993 -4.2993 0.3092 0.3092 0.3446 0.3446 0.9600 0.9600 1.0125 1.0125 1.0583 1.0583 6.4567 6.4567 7.3127 7.3127 7.4112 7.4112 11.3059 11.3059 15.8354 15.8354 16.2860 16.2860 17.2876 17.2876 k = 0.1552-0.0896 0.1267 ( 1171 PWs) bands (ev): -4.2733 -4.2733 0.3068 0.3068 0.3448 0.3448 0.9569 0.9569 1.0117 1.0117 1.0627 1.0627 6.3837 6.3837 7.2828 7.2828 7.3823 7.3823 11.4362 11.4362 15.6294 15.6294 16.1963 16.1963 17.2861 17.2861 k = 0.1638-0.0946 0.1337 ( 1171 PWs) bands (ev): -4.2466 -4.2466 0.3047 0.3047 0.3450 0.3450 0.9545 0.9545 1.0110 1.0110 1.0675 1.0675 6.3126 6.3126 7.2515 7.2515 7.3520 7.3520 11.5568 11.5568 15.4381 15.4381 16.1082 16.1082 17.2894 17.2894 k = 0.1724-0.0995 0.1408 ( 1170 PWs) bands (ev): -4.2192 -4.2192 0.3032 0.3032 0.3452 0.3452 0.9528 0.9528 1.0103 1.0103 1.0724 1.0724 6.2433 6.2433 7.2191 7.2191 7.3205 7.3205 11.6642 11.6642 15.2649 15.2649 16.0221 16.0221 17.2973 17.2973 k = 0.1810-0.1045 0.1478 ( 1170 PWs) bands (ev): -4.1912 -4.1912 0.3024 0.3024 0.3453 0.3453 0.9519 0.9519 1.0095 1.0095 1.0776 1.0776 6.1758 6.1758 7.1855 7.1855 7.2877 7.2877 11.7544 11.7544 15.1138 15.1138 15.9378 15.9378 17.3100 17.3100 k = 0.1897-0.1095 0.1549 ( 1170 PWs) bands (ev): -4.1628 -4.1628 0.3023 0.3023 0.3454 0.3454 0.9519 0.9519 1.0089 1.0089 1.0831 1.0831 6.1100 6.1100 7.1508 7.1508 7.2539 7.2539 11.8230 11.8230 14.9892 14.9892 15.8556 15.8556 17.3275 17.3275 k = 0.1983-0.1145 0.1619 ( 1170 PWs) bands (ev): -4.1341 -4.1341 0.3031 0.3031 0.3455 0.3455 0.9528 0.9528 1.0082 1.0082 1.0887 1.0887 6.0457 6.0457 7.1151 7.1151 7.2191 7.2191 11.8657 11.8657 14.8956 14.8956 15.7754 15.7754 17.3497 17.3497 k = 0.2069-0.1195 0.1689 ( 1170 PWs) bands (ev): -4.1053 -4.1053 0.3051 0.3051 0.3455 0.3455 0.9546 0.9546 1.0076 1.0076 1.0946 1.0946 5.9828 5.9828 7.0785 7.0785 7.1833 7.1833 11.8789 11.8789 14.8362 14.8362 15.6974 15.6974 17.3766 17.3766 k = 0.2155-0.1244 0.1760 ( 1162 PWs) bands (ev): -4.0764 -4.0764 0.3084 0.3084 0.3456 0.3456 0.9575 0.9575 1.0071 1.0071 1.1007 1.1007 5.9212 5.9212 7.0412 7.0412 7.1468 7.1468 11.8609 11.8609 14.8130 14.8130 15.6216 15.6216 17.4083 17.4083 k = 0.2241-0.1294 0.1830 ( 1162 PWs) bands (ev): -4.0476 -4.0476 0.3130 0.3130 0.3455 0.3455 0.9614 0.9614 1.0066 1.0066 1.1070 1.1070 5.8607 5.8607 7.0032 7.0032 7.1095 7.1095 11.8121 11.8121 14.8254 14.8254 15.5480 15.5480 17.4445 17.4445 k = 0.2328-0.1344 0.1900 ( 1170 PWs) bands (ev): -4.0191 -4.0191 0.3191 0.3191 0.3454 0.3454 0.9664 0.9664 1.0062 1.0062 1.1134 1.1134 5.8012 5.8012 6.9646 6.9646 7.0716 7.0716 11.7354 11.7354 14.8705 14.8705 15.4766 15.4766 17.4854 17.4854 k = 0.2414-0.1394 0.1971 ( 1174 PWs) bands (ev): -3.9909 -3.9909 0.3268 0.3268 0.3453 0.3453 0.9726 0.9726 1.0058 1.0058 1.1200 1.1200 5.7423 5.7423 6.9256 6.9256 7.0332 7.0332 11.6350 11.6350 14.9440 14.9440 15.4076 15.4076 17.5307 17.5307 k = 0.2500-0.1443 0.2041 ( 1174 PWs) bands (ev): -3.9633 -3.9633 0.3364 0.3364 0.3451 0.3451 0.9800 0.9800 1.0055 1.0055 1.1268 1.1268 5.6840 5.6840 6.8862 6.8862 6.9944 6.9944 11.5157 11.5157 15.0411 15.0411 15.3408 15.3408 17.5804 17.5804 k = 0.2586-0.1493 0.2112 ( 1174 PWs) bands (ev): -3.9362 -3.9362 0.3449 0.3449 0.3478 0.3478 0.9887 0.9887 1.0052 1.0052 1.1338 1.1338 5.6260 5.6260 6.8466 6.8466 6.9553 6.9553 11.3823 11.3823 15.1570 15.1570 15.2763 15.2763 17.6345 17.6345 k = 0.2672-0.1543 0.2182 ( 1174 PWs) bands (ev): -3.9099 -3.9099 0.3446 0.3446 0.3611 0.3611 0.9989 0.9989 1.0050 1.0050 1.1409 1.1409 5.5681 5.5681 6.8070 6.8070 6.9161 6.9161 11.2387 11.2387 15.2141 15.2141 15.2875 15.2875 17.6927 17.6927 k = 0.2759-0.1593 0.2252 ( 1158 PWs) bands (ev): -3.8844 -3.8844 0.3444 0.3444 0.3763 0.3763 1.0049 1.0049 1.0106 1.0106 1.1482 1.1482 5.5102 5.5102 6.7673 6.7673 6.8769 6.8769 11.0885 11.0885 15.1542 15.1542 15.4291 15.4291 17.7550 17.7550 k = 0.2845-0.1642 0.2323 ( 1158 PWs) bands (ev): -3.8599 -3.8599 0.3440 0.3440 0.3933 0.3933 1.0048 1.0048 1.0238 1.0238 1.1554 1.1554 5.4519 5.4519 6.7279 6.7279 6.8378 6.8378 10.9344 10.9344 15.0966 15.0966 15.5789 15.5789 17.8211 17.8211 k = 0.2931-0.1692 0.2393 ( 1158 PWs) bands (ev): -3.8364 -3.8364 0.3436 0.3436 0.4121 0.4121 1.0048 1.0048 1.0388 1.0388 1.1628 1.1628 5.3931 5.3931 6.6886 6.6886 6.7990 6.7990 10.7788 10.7788 15.0414 15.0414 15.7346 15.7346 17.8909 17.8909 k = 0.3017-0.1742 0.2464 ( 1166 PWs) bands (ev): -3.8140 -3.8140 0.3432 0.3432 0.4324 0.4324 1.0048 1.0048 1.0557 1.0557 1.1701 1.1701 5.3335 5.3335 6.6498 6.6498 6.7605 6.7605 10.6233 10.6233 14.9884 14.9884 15.8942 15.8942 17.9642 17.9642 k = 0.3103-0.1792 0.2534 ( 1166 PWs) bands (ev): -3.7928 -3.7928 0.3427 0.3427 0.4542 0.4542 1.0049 1.0049 1.0748 1.0748 1.1775 1.1775 5.2731 5.2731 6.6116 6.6116 6.7224 6.7224 10.4694 10.4694 14.9378 14.9378 16.0561 16.0561 18.0409 18.0409 k = 0.3190-0.1842 0.2604 ( 1154 PWs) bands (ev): -3.7728 -3.7728 0.3423 0.3423 0.4772 0.4772 1.0051 1.0051 1.0962 1.0962 1.1849 1.1849 5.2117 5.2117 6.5740 6.5740 6.6850 6.6850 10.3184 10.3184 14.8895 14.8895 16.2190 16.2190 18.1206 18.1206 k = 0.3276-0.1891 0.2675 ( 1150 PWs) bands (ev): -3.7540 -3.7540 0.3418 0.3418 0.5010 0.5010 1.0053 1.0053 1.1201 1.1201 1.1923 1.1923 5.1490 5.1490 6.5371 6.5371 6.6484 6.6484 10.1712 10.1712 14.8435 14.8435 16.3817 16.3817 18.2031 18.2031 k = 0.3362-0.1941 0.2745 ( 1150 PWs) bands (ev): -3.7365 -3.7365 0.3412 0.3412 0.5254 0.5254 1.0055 1.0055 1.1468 1.1468 1.1996 1.1996 5.0851 5.0851 6.5012 6.5012 6.6126 6.6126 10.0286 10.0286 14.7998 14.7998 16.5431 16.5431 18.2882 18.2882 k = 0.3448-0.1991 0.2816 ( 1158 PWs) bands (ev): -3.7202 -3.7202 0.3406 0.3406 0.5498 0.5498 1.0058 1.0058 1.1763 1.1763 1.2068 1.2068 5.0197 5.0197 6.4663 6.4663 6.5777 6.5777 9.8913 9.8913 14.7584 14.7584 16.7023 16.7023 18.3755 18.3755 k = 0.3534-0.2041 0.2886 ( 1158 PWs) bands (ev): -3.7052 -3.7052 0.3400 0.3400 0.5741 0.5741 1.0061 1.0061 1.2090 1.2090 1.2138 1.2138 4.9531 4.9531 6.4325 6.4325 6.5440 6.5440 9.7599 9.7599 14.7192 14.7192 16.8585 16.8585 18.4647 18.4647 k = 0.3621-0.2090 0.2956 ( 1158 PWs) bands (ev): -3.6915 -3.6915 0.3394 0.3394 0.5978 0.5978 1.0064 1.0064 1.2207 1.2207 1.2450 1.2450 4.8850 4.8850 6.4000 6.4000 6.5115 6.5115 9.6349 9.6349 14.6824 14.6824 17.0108 17.0108 18.5555 18.5555 k = 0.3707-0.2140 0.3027 ( 1150 PWs) bands (ev): -3.6789 -3.6789 0.3389 0.3389 0.6207 0.6207 1.0067 1.0067 1.2275 1.2275 1.2841 1.2841 4.8158 4.8158 6.3688 6.3688 6.4804 6.4804 9.5166 9.5166 14.6479 14.6479 17.1585 17.1585 18.6473 18.6473 k = 0.3793-0.2190 0.3097 ( 1150 PWs) bands (ev): -3.6676 -3.6676 0.3383 0.3383 0.6423 0.6423 1.0071 1.0071 1.2339 1.2339 1.3264 1.3264 4.7456 4.7456 6.3391 6.3391 6.4507 6.4507 9.4055 9.4055 14.6155 14.6155 17.3008 17.3008 18.7397 18.7397 k = 0.3879-0.2240 0.3167 ( 1154 PWs) bands (ev): -3.6573 -3.6573 0.3377 0.3377 0.6625 0.6625 1.0074 1.0074 1.2402 1.2402 1.3715 1.3715 4.6746 4.6746 6.3110 6.3110 6.4225 6.4225 9.3017 9.3017 14.5855 14.5855 17.4371 17.4371 18.8322 18.8322 k = 0.3966-0.2289 0.3238 ( 1154 PWs) bands (ev): -3.6482 -3.6482 0.3372 0.3372 0.6812 0.6812 1.0078 1.0078 1.2461 1.2461 1.4191 1.4191 4.6034 4.6034 6.2845 6.2845 6.3960 6.3960 9.2054 9.2054 14.5577 14.5577 17.5665 17.5665 18.9242 18.9242 k = 0.4052-0.2339 0.3308 ( 1154 PWs) bands (ev): -3.6400 -3.6400 0.3366 0.3366 0.6984 0.6984 1.0081 1.0081 1.2516 1.2516 1.4686 1.4686 4.5322 4.5322 6.2598 6.2598 6.3712 6.3712 9.1168 9.1168 14.5322 14.5322 17.6886 17.6886 19.0148 19.0148 k = 0.4138-0.2389 0.3379 ( 1162 PWs) bands (ev): -3.6328 -3.6328 0.3361 0.3361 0.7138 0.7138 1.0084 1.0084 1.2568 1.2568 1.5195 1.5195 4.4619 4.4619 6.2369 6.2369 6.3483 6.3483 9.0360 9.0360 14.5089 14.5089 17.8026 17.8026 19.1035 19.1035 k = 0.4224-0.2439 0.3449 ( 1154 PWs) bands (ev): -3.6265 -3.6265 0.3356 0.3356 0.7276 0.7276 1.0087 1.0087 1.2616 1.2616 1.5710 1.5710 4.3930 4.3930 6.2160 6.2160 6.3273 6.3273 8.9630 8.9630 14.4878 14.4878 17.9079 17.9079 19.1891 19.1891 k = 0.4310-0.2489 0.3519 ( 1154 PWs) bands (ev): -3.6211 -3.6211 0.3351 0.3351 0.7398 0.7398 1.0090 1.0090 1.2661 1.2661 1.6220 1.6220 4.3265 4.3265 6.1970 6.1970 6.3083 6.3083 8.8979 8.8979 14.4690 14.4690 18.0039 18.0039 19.2709 19.2709 k = 0.4397-0.2538 0.3590 ( 1154 PWs) bands (ev): -3.6164 -3.6164 0.3347 0.3347 0.7504 0.7504 1.0093 1.0093 1.2700 1.2700 1.6715 1.6715 4.2635 4.2635 6.1801 6.1801 6.2913 6.2913 8.8405 8.8405 14.4524 14.4524 18.0901 18.0901 19.3475 19.3475 k = 0.4483-0.2588 0.3660 ( 1162 PWs) bands (ev): -3.6125 -3.6125 0.3343 0.3343 0.7594 0.7594 1.0095 1.0095 1.2734 1.2734 1.7183 1.7183 4.2049 4.2049 6.1653 6.1653 6.2765 6.2765 8.7910 8.7910 14.4380 14.4380 18.1659 18.1659 19.4179 19.4179 k = 0.4569-0.2638 0.3731 ( 1162 PWs) bands (ev): -3.6093 -3.6093 0.3340 0.3340 0.7670 0.7670 1.0097 1.0097 1.2764 1.2764 1.7612 1.7612 4.1522 4.1522 6.1528 6.1528 6.2639 6.2639 8.7492 8.7492 14.4258 14.4258 18.2310 18.2310 19.4806 19.4806 k = 0.4655-0.2688 0.3801 ( 1162 PWs) bands (ev): -3.6067 -3.6067 0.3337 0.3337 0.7732 0.7732 1.0099 1.0099 1.2789 1.2789 1.7987 1.7987 4.1066 4.1066 6.1424 6.1424 6.2535 6.2535 8.7151 8.7151 14.4159 14.4159 18.2848 18.2848 19.5344 19.5344 k = 0.4741-0.2737 0.3871 ( 1162 PWs) bands (ev): -3.6047 -3.6047 0.3335 0.3335 0.7779 0.7779 1.0101 1.0101 1.2808 1.2808 1.8297 1.8297 4.0693 4.0693 6.1343 6.1343 6.2453 6.2453 8.6887 8.6887 14.4082 14.4082 18.3270 18.3270 19.5779 19.5779 k = 0.4828-0.2787 0.3942 ( 1162 PWs) bands (ev): -3.6034 -3.6034 0.3334 0.3334 0.7813 0.7813 1.0102 1.0102 1.2822 1.2822 1.8528 1.8528 4.0417 4.0417 6.1285 6.1285 6.2395 6.2395 8.6698 8.6698 14.4026 14.4026 18.3574 18.3574 19.6100 19.6100 k = 0.4914-0.2837 0.4012 ( 1162 PWs) bands (ev): -3.6025 -3.6025 0.3333 0.3333 0.7833 0.7833 1.0102 1.0102 1.2831 1.2831 1.8672 1.8672 4.0247 4.0247 6.1250 6.1250 6.2360 6.2360 8.6585 8.6585 14.3993 14.3993 18.3757 18.3757 19.6296 19.6296 k = 0.5000-0.2887 0.4082 ( 1162 PWs) bands (ev): -3.6023 -3.6023 0.3333 0.3333 0.7839 0.7839 1.0103 1.0103 1.2834 1.2834 1.8720 1.8720 4.0189 4.0189 6.1238 6.1238 6.2348 6.2348 8.6548 8.6548 14.3982 14.3982 18.3818 18.3818 19.6362 19.6362 k = 0.5000-0.2887 0.4082 ( 1162 PWs) bands (ev): -3.6023 -3.6023 0.3333 0.3333 0.7839 0.7839 1.0103 1.0103 1.2834 1.2834 1.8720 1.8720 4.0189 4.0189 6.1238 6.1238 6.2348 6.2348 8.6548 8.6548 14.3982 14.3982 18.3818 18.3818 19.6362 19.6362 k = 0.5000-0.2787 0.4153 ( 1162 PWs) bands (ev): -3.6018 -3.6018 0.3332 0.3332 0.7836 0.7836 1.0099 1.0099 1.2830 1.2830 1.8713 1.8713 4.0206 4.0206 6.1212 6.1212 6.2318 6.2318 8.6636 8.6636 14.4005 14.4005 18.3774 18.3774 19.6281 19.6281 k = 0.5000-0.2688 0.4223 ( 1162 PWs) bands (ev): -3.6005 -3.6005 0.3331 0.3331 0.7827 0.7827 1.0089 1.0089 1.2819 1.2819 1.8691 1.8691 4.0255 4.0255 6.1134 6.1134 6.2231 6.2231 8.6897 8.6897 14.4072 14.4072 18.3643 18.3643 19.6006 19.6006 k = 0.5000-0.2588 0.4294 ( 1156 PWs) bands (ev): -3.5984 -3.5984 0.3330 0.3330 0.7811 0.7811 1.0073 1.0073 1.2801 1.2801 1.8656 1.8656 4.0338 4.0338 6.1003 6.1003 6.2093 6.2093 8.7325 8.7325 14.4185 14.4185 18.3424 18.3424 19.5461 19.5461 k = 0.5000-0.2489 0.4364 ( 1156 PWs) bands (ev): -3.5954 -3.5954 0.3327 0.3327 0.7789 0.7789 1.0050 1.0050 1.2776 1.2776 1.8608 1.8608 4.0452 4.0452 6.0820 6.0820 6.1913 6.1913 8.7912 8.7912 14.4342 14.4342 18.3121 18.3121 19.4581 19.4581 k = 0.5000-0.2389 0.4434 ( 1156 PWs) bands (ev): -3.5916 -3.5916 0.3323 0.3323 0.7761 0.7761 1.0022 1.0022 1.2744 1.2744 1.8548 1.8548 4.0598 4.0598 6.0585 6.0585 6.1700 6.1700 8.8644 8.8644 14.4543 14.4543 18.2736 18.2736 19.3375 19.3375 k = 0.5000-0.2289 0.4505 ( 1150 PWs) bands (ev): -3.5870 -3.5870 0.3318 0.3318 0.7726 0.7726 0.9989 0.9989 1.2706 1.2706 1.8477 1.8477 4.0776 4.0776 6.0303 6.0303 6.1461 6.1461 8.9511 8.9511 14.4789 14.4789 18.2271 18.2271 19.1900 19.1900 k = 0.5000-0.2190 0.4575 ( 1148 PWs) bands (ev): -3.5817 -3.5817 0.3312 0.3312 0.7685 0.7685 0.9952 0.9952 1.2661 1.2661 1.8397 1.8397 4.0984 4.0984 5.9984 5.9984 6.1199 6.1199 9.0498 9.0498 14.5078 14.5078 18.1731 18.1731 19.0220 19.0220 k = 0.5000-0.2090 0.4646 ( 1152 PWs) bands (ev): -3.5757 -3.5757 0.3304 0.3304 0.7637 0.7637 0.9911 0.9911 1.2610 1.2610 1.8308 1.8308 4.1221 4.1221 5.9635 5.9635 6.0916 6.0916 9.1594 9.1594 14.5410 14.5410 18.1118 18.1118 18.8387 18.8387 k = 0.5000-0.1991 0.4716 ( 1148 PWs) bands (ev): -3.5692 -3.5692 0.3295 0.3295 0.7583 0.7583 0.9867 0.9867 1.2553 1.2553 1.8214 1.8214 4.1487 4.1487 5.9267 5.9267 6.0612 6.0612 9.2786 9.2786 14.5784 14.5784 18.0436 18.0436 18.6440 18.6440 k = 0.5000-0.1891 0.4786 ( 1148 PWs) bands (ev): -3.5620 -3.5620 0.3285 0.3285 0.7523 0.7523 0.9821 0.9821 1.2492 1.2492 1.8115 1.8115 4.1780 4.1780 5.8889 5.8889 6.0286 6.0286 9.4063 9.4063 14.6200 14.6200 17.9688 17.9688 18.4414 18.4414 k = 0.5000-0.1792 0.4857 ( 1156 PWs) bands (ev): -3.5545 -3.5545 0.3271 0.3271 0.7458 0.7458 0.9773 0.9773 1.2425 1.2425 1.8013 1.8013 4.2100 4.2100 5.8508 5.8508 5.9939 5.9939 9.5416 9.5416 14.6656 14.6656 17.8869 17.8869 18.2337 18.2337 k = 0.5000-0.1692 0.4927 ( 1156 PWs) bands (ev): -3.5465 -3.5465 0.3257 0.3257 0.7388 0.7388 0.9725 0.9725 1.2355 1.2355 1.7910 1.7910 4.2445 4.2445 5.8132 5.8132 5.9570 5.9570 9.6835 9.6835 14.7153 14.7153 17.7963 17.7963 18.0253 18.0253 k = 0.5000-0.1593 0.4998 ( 1156 PWs) bands (ev): -3.5382 -3.5382 0.3240 0.3240 0.7314 0.7314 0.9677 0.9677 1.2283 1.2283 1.7808 1.7808 4.2814 4.2814 5.7765 5.7765 5.9179 5.9179 9.8311 9.8311 14.7690 14.7690 17.6872 17.6872 17.8277 17.8277 k = 0.5000-0.1493 0.5068 ( 1156 PWs) bands (ev): -3.5297 -3.5297 0.3220 0.3220 0.7236 0.7236 0.9630 0.9630 1.2208 1.2208 1.7707 1.7707 4.3205 4.3205 5.7412 5.7412 5.8768 5.8768 9.9835 9.9835 14.8264 14.8264 17.5291 17.5291 17.6736 17.6736 k = 0.5000-0.1394 0.5138 ( 1156 PWs) bands (ev): -3.5211 -3.5211 0.3198 0.3198 0.7157 0.7157 0.9584 0.9584 1.2132 1.2132 1.7610 1.7610 4.3618 4.3618 5.7074 5.7074 5.8338 5.8338 10.1398 10.1398 14.8876 14.8876 17.3271 17.3271 17.5593 17.5593 k = 0.5000-0.1294 0.5209 ( 1156 PWs) bands (ev): -3.5125 -3.5125 0.3174 0.3174 0.7077 0.7077 0.9540 0.9540 1.2055 1.2055 1.7517 1.7517 4.4051 4.4051 5.6755 5.6755 5.7889 5.7889 10.2991 10.2991 14.9524 14.9524 17.1136 17.1136 17.4544 17.4544 k = 0.5000-0.1195 0.5279 ( 1154 PWs) bands (ev): -3.5039 -3.5039 0.3148 0.3148 0.6997 0.6997 0.9497 0.9497 1.1980 1.1980 1.7429 1.7429 4.4503 4.4503 5.6455 5.6455 5.7424 5.7424 10.4605 10.4605 15.0207 15.0207 16.8986 16.8986 17.3504 17.3504 k = 0.5000-0.1095 0.5349 ( 1154 PWs) bands (ev): -3.4956 -3.4956 0.3119 0.3119 0.6919 0.6919 0.9457 0.9457 1.1906 1.1906 1.7347 1.7347 4.4972 4.4972 5.6174 5.6174 5.6946 5.6946 10.6229 10.6229 15.0924 15.0924 16.6854 16.6854 17.2457 17.2457 k = 0.5000-0.0995 0.5420 ( 1166 PWs) bands (ev): -3.4875 -3.4875 0.3089 0.3089 0.6844 0.6844 0.9418 0.9418 1.1835 1.1835 1.7271 1.7271 4.5457 4.5457 5.5909 5.5909 5.6461 5.6461 10.7850 10.7850 15.1672 15.1672 16.4762 16.4762 17.1400 17.1400 k = 0.5000-0.0896 0.5490 ( 1162 PWs) bands (ev): -3.4799 -3.4799 0.3058 0.3058 0.6773 0.6773 0.9383 0.9383 1.1769 1.1769 1.7202 1.7202 4.5957 4.5957 5.5638 5.5638 5.5989 5.5989 10.9454 10.9454 15.2451 15.2451 16.2729 16.2729 17.0335 17.0335 k = 0.5000-0.0796 0.5561 ( 1158 PWs) bands (ev): -3.4727 -3.4727 0.3027 0.3027 0.6708 0.6708 0.9351 0.9351 1.1707 1.1707 1.7140 1.7140 4.6470 4.6470 5.5280 5.5280 5.5618 5.5618 11.1025 11.1025 15.3255 15.3255 16.0778 16.0778 16.9263 16.9263 k = 0.5000-0.0697 0.5631 ( 1158 PWs) bands (ev): -3.4661 -3.4661 0.2997 0.2997 0.6649 0.6649 0.9322 0.9322 1.1650 1.1650 1.7085 1.7085 4.6995 4.6995 5.4796 5.4796 5.5386 5.5386 11.2539 11.2539 15.4076 15.4076 15.8938 15.8938 16.8188 16.8188 k = 0.5000-0.0597 0.5701 ( 1160 PWs) bands (ev): -3.4602 -3.4602 0.2967 0.2967 0.6597 0.6597 0.9296 0.9296 1.1600 1.1600 1.7038 1.7038 4.7530 4.7530 5.4268 5.4268 5.5213 5.5213 11.3973 11.3973 15.4874 15.4874 15.7275 15.7275 16.7112 16.7112 k = 0.5000-0.0498 0.5772 ( 1160 PWs) bands (ev): -3.4551 -3.4551 0.2940 0.2940 0.6552 0.6552 0.9274 0.9274 1.1556 1.1556 1.6997 1.6997 4.8074 4.8074 5.3722 5.3722 5.5073 5.5073 11.5295 11.5295 15.5138 15.5138 15.6330 15.6330 16.6038 16.6038 k = 0.5000-0.0398 0.5842 ( 1156 PWs) bands (ev): -3.4508 -3.4508 0.2917 0.2917 0.6515 0.6515 0.9255 0.9255 1.1520 1.1520 1.6965 1.6965 4.8626 4.8626 5.3167 5.3167 5.4962 5.4962 11.6467 11.6467 15.4051 15.4051 15.6958 15.6958 16.4969 16.4969 k = 0.5000-0.0299 0.5913 ( 1156 PWs) bands (ev): -3.4474 -3.4474 0.2898 0.2898 0.6485 0.6485 0.9241 0.9241 1.1491 1.1491 1.6940 1.6940 4.9183 4.9183 5.2606 5.2606 5.4876 5.4876 11.7447 11.7447 15.2953 15.2953 15.7858 15.7858 16.3908 16.3908 k = 0.5000-0.0199 0.5983 ( 1156 PWs) bands (ev): -3.4449 -3.4449 0.2883 0.2883 0.6465 0.6465 0.9230 0.9230 1.1471 1.1471 1.6922 1.6922 4.9744 4.9744 5.2042 5.2042 5.4815 5.4815 11.8191 11.8191 15.2108 15.2108 15.8810 15.8810 16.2857 16.2857 k = 0.5000-0.0100 0.6053 ( 1144 PWs) bands (ev): -3.4434 -3.4434 0.2875 0.2875 0.6453 0.6453 0.9224 0.9224 1.1459 1.1459 1.6911 1.6911 5.0302 5.0302 5.1482 5.1482 5.4778 5.4778 11.8657 11.8657 15.1578 15.1578 15.9792 15.9792 16.1820 16.1820 k = 0.5000 0.0000 0.6124 ( 1144 PWs) bands (ev): -3.4429 -3.4429 0.2872 0.2872 0.6448 0.6448 0.9222 0.9222 1.1455 1.1455 1.6907 1.6907 5.0741 5.0741 5.1043 5.1043 5.4766 5.4766 11.8816 11.8816 15.1397 15.1397 16.0751 16.0751 16.0842 16.0842 k = 0.5000 0.0000 0.6124 ( 1144 PWs) bands (ev): -3.4429 -3.4429 0.2872 0.2872 0.6448 0.6448 0.9222 0.9222 1.1455 1.1455 1.6907 1.6907 5.0741 5.0741 5.1043 5.1043 5.4766 5.4766 11.8816 11.8816 15.1397 15.1397 16.0751 16.0751 16.0842 16.0842 k = 0.4940 0.0103 0.6124 ( 1144 PWs) bands (ev): -3.4431 -3.4431 0.2873 0.2873 0.6448 0.6448 0.9222 0.9222 1.1456 1.1456 1.6900 1.6900 5.0474 5.0474 5.1210 5.1210 5.4902 5.4902 11.8744 11.8744 15.1430 15.1430 16.0152 16.0152 16.1502 16.1502 k = 0.4881 0.0206 0.6124 ( 1154 PWs) bands (ev): -3.4436 -3.4436 0.2874 0.2874 0.6448 0.6448 0.9223 0.9223 1.1458 1.1458 1.6880 1.6880 5.0114 5.0114 5.1262 5.1262 5.5316 5.5316 11.8525 11.8525 15.1517 15.1517 15.9640 15.9640 16.2208 16.2208 k = 0.4821 0.0309 0.6124 ( 1154 PWs) bands (ev): -3.4443 -3.4443 0.2878 0.2878 0.6448 0.6448 0.9224 0.9224 1.1464 1.1464 1.6847 1.6847 4.9760 4.9760 5.1147 5.1147 5.5958 5.5958 11.8162 11.8162 15.1635 15.1635 15.9285 15.9285 16.2914 16.2914 k = 0.4762 0.0412 0.6124 ( 1154 PWs) bands (ev): -3.4453 -3.4453 0.2883 0.2883 0.6448 0.6448 0.9224 0.9224 1.1473 1.1473 1.6804 1.6804 4.9420 4.9420 5.0934 5.0934 5.6749 5.6749 11.7665 11.7665 15.1753 15.1753 15.9115 15.9115 16.3617 16.3617 k = 0.4702 0.0515 0.6124 ( 1154 PWs) bands (ev): -3.4466 -3.4466 0.2889 0.2889 0.6449 0.6449 0.9224 0.9224 1.1484 1.1484 1.6752 1.6752 4.9094 4.9094 5.0673 5.0673 5.7632 5.7632 11.7044 11.7044 15.1835 15.1835 15.9157 15.9157 16.4313 16.4313 k = 0.4643 0.0619 0.6124 ( 1150 PWs) bands (ev): -3.4479 -3.4479 0.2896 0.2896 0.6452 0.6452 0.9223 0.9223 1.1499 1.1499 1.6693 1.6693 4.8785 4.8785 5.0394 5.0394 5.8573 5.8573 11.6314 11.6314 15.1858 15.1858 15.9423 15.9423 16.5000 16.5000 k = 0.4583 0.0722 0.6124 ( 1156 PWs) bands (ev): -3.4494 -3.4494 0.2903 0.2903 0.6455 0.6455 0.9220 0.9220 1.1516 1.1516 1.6627 1.6627 4.8492 4.8492 5.0113 5.0113 5.9549 5.9549 11.5494 11.5494 15.1812 15.1812 15.9908 15.9908 16.5674 16.5674 k = 0.4524 0.0825 0.6124 ( 1156 PWs) bands (ev): -3.4510 -3.4510 0.2911 0.2911 0.6460 0.6460 0.9216 0.9216 1.1537 1.1537 1.6556 1.6556 4.8217 4.8217 4.9839 4.9839 6.0545 6.0545 11.4602 11.4602 15.1707 15.1707 16.0588 16.0588 16.6330 16.6330 k = 0.4464 0.0928 0.6124 ( 1160 PWs) bands (ev): -3.4526 -3.4526 0.2919 0.2919 0.6466 0.6466 0.9210 0.9210 1.1559 1.1559 1.6481 1.6481 4.7960 4.7960 4.9577 4.9577 6.1547 6.1547 11.3658 11.3658 15.1559 15.1559 16.1431 16.1431 16.6966 16.6966 k = 0.4405 0.1031 0.6124 ( 1160 PWs) bands (ev): -3.4542 -3.4542 0.2927 0.2927 0.6474 0.6474 0.9203 0.9203 1.1585 1.1585 1.6405 1.6405 4.7721 4.7721 4.9331 4.9331 6.2545 6.2545 11.2680 11.2680 15.1386 15.1386 16.2402 16.2402 16.7577 16.7577 k = 0.4345 0.1134 0.6124 ( 1160 PWs) bands (ev): -3.4558 -3.4558 0.2934 0.2934 0.6483 0.6483 0.9194 0.9194 1.1612 1.1612 1.6329 1.6329 4.7502 4.7502 4.9103 4.9103 6.3527 6.3527 11.1689 11.1689 15.1202 15.1202 16.3468 16.3468 16.8159 16.8159 k = 0.4286 0.1237 0.6124 ( 1158 PWs) bands (ev): -3.4573 -3.4573 0.2942 0.2942 0.6492 0.6492 0.9185 0.9185 1.1641 1.1641 1.6254 1.6254 4.7302 4.7302 4.8895 4.8895 6.4481 6.4481 11.0704 11.0704 15.1018 15.1018 16.4598 16.4598 16.8709 16.8709 k = 0.4226 0.1340 0.6124 ( 1159 PWs) bands (ev): -3.4588 -3.4588 0.2949 0.2949 0.6503 0.6503 0.9174 0.9174 1.1670 1.1670 1.6182 1.6182 4.7122 4.7122 4.8707 4.8707 6.5395 6.5395 10.9745 10.9745 15.0842 15.0842 16.5765 16.5765 16.9225 16.9225 k = 0.4167 0.1443 0.6124 ( 1151 PWs) bands (ev): -3.4601 -3.4601 0.2955 0.2955 0.6514 0.6514 0.9163 0.9163 1.1699 1.1699 1.6114 1.6114 4.6962 4.6962 4.8540 4.8540 6.6255 6.6255 10.8832 10.8832 15.0680 15.0680 16.6935 16.6935 16.9706 16.9706 k = 0.4107 0.1546 0.6124 ( 1151 PWs) bands (ev): -3.4614 -3.4614 0.2961 0.2961 0.6524 0.6524 0.9152 0.9152 1.1726 1.1726 1.6051 1.6051 4.6823 4.6823 4.8394 4.8394 6.7047 6.7047 10.7984 10.7984 15.0535 15.0535 16.8068 16.8068 17.0159 17.0159 k = 0.4048 0.1650 0.6124 ( 1151 PWs) bands (ev): -3.4624 -3.4624 0.2966 0.2966 0.6534 0.6534 0.9142 0.9142 1.1751 1.1751 1.5995 1.5995 4.6705 4.6705 4.8271 4.8271 6.7754 6.7754 10.7222 10.7222 15.0410 15.0410 16.9102 16.9102 17.0608 17.0608 k = 0.3988 0.1753 0.6124 ( 1151 PWs) bands (ev): -3.4633 -3.4633 0.2970 0.2970 0.6543 0.6543 0.9132 0.9132 1.1774 1.1774 1.5948 1.5948 4.6608 4.6608 4.8170 4.8170 6.8361 6.8361 10.6565 10.6565 15.0305 15.0305 16.9932 16.9932 17.1113 17.1113 k = 0.3929 0.1856 0.6124 ( 1148 PWs) bands (ev): -3.4640 -3.4640 0.2973 0.2973 0.6551 0.6551 0.9125 0.9125 1.1792 1.1792 1.5909 1.5909 4.6533 4.6533 4.8091 4.8091 6.8853 6.8853 10.6032 10.6032 15.0223 15.0223 17.0464 17.0464 17.1715 17.1715 k = 0.3869 0.1959 0.6124 ( 1148 PWs) bands (ev): -3.4645 -3.4645 0.2975 0.2975 0.6556 0.6556 0.9119 0.9119 1.1805 1.1805 1.5881 1.5881 4.6478 4.6478 4.8035 4.8035 6.9216 6.9216 10.5638 10.5638 15.0164 15.0164 17.0760 17.0760 17.2294 17.2294 k = 0.3810 0.2062 0.6124 ( 1146 PWs) bands (ev): -3.4648 -3.4648 0.2977 0.2977 0.6560 0.6560 0.9115 0.9115 1.1814 1.1814 1.5864 1.5864 4.6446 4.6446 4.8001 4.8001 6.9439 6.9439 10.5396 10.5396 15.0129 15.0129 17.0913 17.0913 17.2698 17.2698 k = 0.3750 0.2165 0.6124 ( 1144 PWs) bands (ev): -3.4649 -3.4649 0.2977 0.2977 0.6561 0.6561 0.9114 0.9114 1.1817 1.1817 1.5858 1.5858 4.6435 4.6435 4.7989 4.7989 6.9514 6.9514 10.5314 10.5314 15.0117 15.0117 17.0961 17.0961 17.2841 17.2841 k = 0.3750 0.2165 0.6124 ( 1144 PWs) bands (ev): -3.4649 -3.4649 0.2977 0.2977 0.6561 0.6561 0.9114 0.9114 1.1817 1.1817 1.5858 1.5858 4.6435 4.6435 4.7989 4.7989 6.9514 6.9514 10.5314 10.5314 15.0117 15.0117 17.0961 17.0961 17.2841 17.2841 k = 0.3690 0.2130 0.6025 ( 1150 PWs) bands (ev): -3.4564 -3.4564 0.2931 0.2931 0.6440 0.6440 0.9044 0.9044 1.1753 1.1753 1.5612 1.5612 4.6979 4.6979 4.7412 4.7412 7.0179 7.0179 10.6437 10.6437 15.0284 15.0284 17.0004 17.0004 17.1480 17.1480 k = 0.3629 0.2095 0.5926 ( 1150 PWs) bands (ev): -3.4484 -3.4484 0.2883 0.2883 0.6314 0.6314 0.8974 0.8974 1.1691 1.1691 1.5364 1.5364 4.6833 4.6833 4.7583 4.7583 7.0857 7.0857 10.7551 10.7551 15.0375 15.0375 16.8990 16.8990 17.0205 17.0205 k = 0.3569 0.2060 0.5827 ( 1142 PWs) bands (ev): -3.4411 -3.4411 0.2832 0.2832 0.6184 0.6184 0.8905 0.8905 1.1630 1.1630 1.5117 1.5117 4.6332 4.6332 4.8167 4.8167 7.1546 7.1546 10.8659 10.8659 15.0385 15.0385 16.7887 16.7887 16.9055 16.9055 k = 0.3508 0.2025 0.5729 ( 1142 PWs) bands (ev): -3.4346 -3.4346 0.2780 0.2780 0.6051 0.6051 0.8836 0.8836 1.1570 1.1570 1.4872 1.4872 4.5870 4.5870 4.8770 4.8770 7.2244 7.2244 10.9761 10.9761 15.0310 15.0310 16.6696 16.6696 16.8034 16.8034 k = 0.3448 0.1990 0.5630 ( 1141 PWs) bands (ev): -3.4291 -3.4291 0.2726 0.2726 0.5914 0.5914 0.8767 0.8767 1.1513 1.1513 1.4631 1.4631 4.5451 4.5451 4.9387 4.9387 7.2949 7.2949 11.0857 11.0857 15.0149 15.0149 16.5463 16.5463 16.7100 16.7100 k = 0.3387 0.1956 0.5531 ( 1141 PWs) bands (ev): -3.4247 -3.4247 0.2672 0.2672 0.5773 0.5773 0.8698 0.8698 1.1456 1.1456 1.4396 1.4396 4.5075 4.5075 5.0018 5.0018 7.3657 7.3657 11.1948 11.1948 14.9902 14.9902 16.4227 16.4227 16.6222 16.6222 k = 0.3327 0.1921 0.5432 ( 1141 PWs) bands (ev): -3.4215 -3.4215 0.2617 0.2617 0.5631 0.5631 0.8630 0.8630 1.1401 1.1401 1.4168 1.4168 4.4743 4.4743 5.0660 5.0660 7.4366 7.4366 11.3037 11.3037 14.9573 14.9573 16.3010 16.3010 16.5380 16.5380 k = 0.3266 0.1886 0.5334 ( 1141 PWs) bands (ev): -3.4196 -3.4196 0.2562 0.2562 0.5486 0.5486 0.8564 0.8564 1.1347 1.1347 1.3950 1.3950 4.4454 4.4454 5.1314 5.1314 7.5073 7.5073 11.4124 11.4124 14.9166 14.9166 16.1823 16.1823 16.4569 16.4569 k = 0.3206 0.1851 0.5235 ( 1141 PWs) bands (ev): -3.4191 -3.4191 0.2508 0.2508 0.5340 0.5340 0.8500 0.8500 1.1294 1.1294 1.3741 1.3741 4.4208 4.4208 5.1976 5.1976 7.5775 7.5775 11.5211 11.5211 14.8685 14.8685 16.0676 16.0676 16.3785 16.3785 k = 0.3145 0.1816 0.5136 ( 1143 PWs) bands (ev): -3.4202 -3.4202 0.2456 0.2456 0.5195 0.5195 0.8437 0.8437 1.1242 1.1242 1.3542 1.3542 4.4005 4.4005 5.2648 5.2648 7.6470 7.6470 11.6299 11.6299 14.8138 14.8138 15.9573 15.9573 16.3028 16.3028 k = 0.3085 0.1781 0.5037 ( 1147 PWs) bands (ev): -3.4230 -3.4230 0.2404 0.2404 0.5050 0.5050 0.8378 0.8378 1.1191 1.1191 1.3355 1.3355 4.3844 4.3844 5.3328 5.3328 7.7153 7.7153 11.7390 11.7390 14.7530 14.7530 15.8519 15.8519 16.2298 16.2298 k = 0.3024 0.1746 0.4938 ( 1147 PWs) bands (ev): -3.4275 -3.4275 0.2356 0.2356 0.4907 0.4907 0.8322 0.8322 1.1140 1.1140 1.3179 1.3179 4.3725 4.3725 5.4014 5.4014 7.7822 7.7822 11.8486 11.8486 14.6867 14.6867 15.7518 15.7518 16.1595 16.1595 k = 0.2964 0.1711 0.4840 ( 1155 PWs) bands (ev): -3.4338 -3.4338 0.2309 0.2309 0.4766 0.4766 0.8270 0.8270 1.1089 1.1089 1.3015 1.3015 4.3647 4.3647 5.4706 5.4706 7.8474 7.8474 11.9588 11.9588 14.6156 14.6156 15.6574 15.6574 16.0922 16.0922 k = 0.2903 0.1676 0.4741 ( 1155 PWs) bands (ev): -3.4420 -3.4420 0.2267 0.2267 0.4631 0.4631 0.8223 0.8223 1.1039 1.1039 1.2861 1.2861 4.3611 4.3611 5.5402 5.5402 7.9105 7.9105 12.0698 12.0698 14.5401 14.5401 15.5692 15.5692 16.0279 16.0279 k = 0.2843 0.1641 0.4642 ( 1151 PWs) bands (ev): -3.4522 -3.4522 0.2228 0.2228 0.4500 0.4500 0.8181 0.8181 1.0990 1.0990 1.2719 1.2719 4.3614 4.3614 5.6102 5.6102 7.9712 7.9712 12.1816 12.1816 14.4609 14.4609 15.4875 15.4875 15.9667 15.9667 k = 0.2782 0.1606 0.4543 ( 1159 PWs) bands (ev): -3.4642 -3.4642 0.2194 0.2194 0.4375 0.4375 0.8144 0.8144 1.0940 1.0940 1.2586 1.2586 4.3657 4.3657 5.6805 5.6805 8.0290 8.0290 12.2944 12.2944 14.3783 14.3783 15.4126 15.4126 15.9089 15.9089 k = 0.2722 0.1571 0.4445 ( 1155 PWs) bands (ev): -3.4783 -3.4783 0.2164 0.2164 0.4257 0.4257 0.8114 0.8114 1.0892 1.0892 1.2463 1.2463 4.3740 4.3740 5.7509 5.7509 8.0838 8.0838 12.4084 12.4084 14.2928 14.2928 15.3451 15.3451 15.8544 15.8544 k = 0.2661 0.1536 0.4346 ( 1155 PWs) bands (ev): -3.4943 -3.4943 0.2139 0.2139 0.4146 0.4146 0.8090 0.8090 1.0843 1.0843 1.2348 1.2348 4.3861 4.3861 5.8213 5.8213 8.1351 8.1351 12.5235 12.5235 14.2048 14.2048 15.2852 15.2852 15.8036 15.8036 k = 0.2601 0.1502 0.4247 ( 1159 PWs) bands (ev): -3.5122 -3.5122 0.2120 0.2120 0.4043 0.4043 0.8072 0.8072 1.0795 1.0795 1.2240 1.2240 4.4021 4.4021 5.8917 5.8917 8.1826 8.1826 12.6398 12.6398 14.1145 14.1145 15.2333 15.2333 15.7564 15.7564 k = 0.2540 0.1467 0.4148 ( 1159 PWs) bands (ev): -3.5320 -3.5320 0.2107 0.2107 0.3949 0.3949 0.8061 0.8061 1.0749 1.0749 1.2139 1.2139 4.4220 4.4220 5.9619 5.9619 8.2260 8.2260 12.7573 12.7573 14.0225 14.0225 15.1898 15.1898 15.7131 15.7131 k = 0.2480 0.1432 0.4050 ( 1159 PWs) bands (ev): -3.5536 -3.5536 0.2100 0.2100 0.3863 0.3863 0.8057 0.8057 1.0703 1.0703 1.2044 1.2044 4.4457 4.4457 6.0317 6.0317 8.2652 8.2652 12.8758 12.8758 13.9292 13.9292 15.1550 15.1550 15.6737 15.6737 k = 0.2419 0.1397 0.3951 ( 1155 PWs) bands (ev): -3.5769 -3.5769 0.2098 0.2098 0.3785 0.3785 0.8060 0.8060 1.0658 1.0658 1.1955 1.1955 4.4732 4.4732 6.1012 6.1012 8.2997 8.2997 12.9947 12.9947 13.8352 13.8352 15.1291 15.1291 15.6385 15.6385 k = 0.2359 0.1362 0.3852 ( 1147 PWs) bands (ev): -3.6018 -3.6018 0.2103 0.2103 0.3716 0.3716 0.8070 0.8070 1.0615 1.0615 1.1869 1.1869 4.5045 4.5045 6.1701 6.1701 8.3295 8.3295 13.1128 13.1128 13.7422 13.7422 15.1124 15.1124 15.6076 15.6076 k = 0.2298 0.1327 0.3753 ( 1151 PWs) bands (ev): -3.6283 -3.6283 0.2114 0.2114 0.3655 0.3655 0.8087 0.8087 1.0573 1.0573 1.1787 1.1787 4.5395 4.5395 6.2384 6.2384 8.3544 8.3544 13.2259 13.2259 13.6545 13.6545 15.1050 15.1050 15.5811 15.5811 k = 0.2238 0.1292 0.3654 ( 1151 PWs) bands (ev): -3.6562 -3.6562 0.2130 0.2130 0.3602 0.3602 0.8110 0.8110 1.0533 1.0533 1.1708 1.1708 4.5783 4.5783 6.3059 6.3059 8.3742 8.3742 13.3170 13.3170 13.5890 13.5890 15.1071 15.1071 15.5591 15.5591 k = 0.2177 0.1257 0.3556 ( 1155 PWs) bands (ev): -3.6854 -3.6854 0.2152 0.2152 0.3555 0.3555 0.8140 0.8140 1.0494 1.0494 1.1631 1.1631 4.6208 4.6208 6.3725 6.3725 8.3890 8.3890 13.3320 13.3320 13.6000 13.6000 15.1187 15.1187 15.5420 15.5420 k = 0.2117 0.1222 0.3457 ( 1155 PWs) bands (ev): -3.7157 -3.7157 0.2179 0.2179 0.3516 0.3516 0.8177 0.8177 1.0458 1.0458 1.1557 1.1557 4.6671 4.6671 6.4381 6.4381 8.3988 8.3988 13.2658 13.2658 13.6928 13.6928 15.1397 15.1397 15.5297 15.5297 k = 0.2056 0.1187 0.3358 ( 1155 PWs) bands (ev): -3.7470 -3.7470 0.2211 0.2211 0.3483 0.3483 0.8219 0.8219 1.0423 1.0423 1.1485 1.1485 4.7170 4.7170 6.5026 6.5026 8.4036 8.4036 13.1725 13.1725 13.8132 13.8132 15.1701 15.1701 15.5226 15.5226 k = 0.1996 0.1152 0.3259 ( 1159 PWs) bands (ev): -3.7792 -3.7792 0.2247 0.2247 0.3456 0.3456 0.8267 0.8267 1.0391 1.0391 1.1414 1.1414 4.7707 4.7707 6.5659 6.5659 8.4036 8.4036 13.0704 13.0704 13.9429 13.9429 15.2096 15.2096 15.5209 15.5209 k = 0.1935 0.1117 0.3161 ( 1155 PWs) bands (ev): -3.8120 -3.8120 0.2288 0.2288 0.3434 0.3434 0.8320 0.8320 1.0361 1.0361 1.1346 1.1346 4.8280 4.8280 6.6279 6.6279 8.3989 8.3989 12.9640 12.9640 14.0774 14.0774 15.2577 15.2577 15.5251 15.5251 k = 0.1875 0.1083 0.3062 ( 1157 PWs) bands (ev): -3.8454 -3.8454 0.2332 0.2332 0.3416 0.3416 0.8378 0.8378 1.0333 1.0333 1.1278 1.1278 4.8889 4.8889 6.6884 6.6884 8.3897 8.3897 12.8547 12.8547 14.2151 14.2151 15.3137 15.3137 15.5358 15.5358 k = 0.1815 0.1048 0.2963 ( 1157 PWs) bands (ev): -3.8792 -3.8792 0.2379 0.2379 0.3403 0.3403 0.8441 0.8441 1.0307 1.0307 1.1212 1.1212 4.9534 4.9534 6.7475 6.7475 8.3764 8.3764 12.7432 12.7432 14.3553 14.3553 15.3761 15.3761 15.5544 15.5544 k = 0.1754 0.1013 0.2864 ( 1157 PWs) bands (ev): -3.9133 -3.9133 0.2428 0.2428 0.3393 0.3393 0.8507 0.8507 1.0283 1.0283 1.1148 1.1148 5.0215 5.0215 6.8049 6.8049 8.3592 8.3592 12.6298 12.6298 14.4978 14.4978 15.4415 15.4415 15.5841 15.5841 k = 0.1694 0.0978 0.2766 ( 1153 PWs) bands (ev): -3.9475 -3.9475 0.2480 0.2480 0.3386 0.3386 0.8577 0.8577 1.0262 1.0262 1.1085 1.1085 5.0931 5.0931 6.8606 6.8606 8.3385 8.3385 12.5145 12.5145 14.6420 14.6420 15.5039 15.5039 15.6308 15.6308 k = 0.1633 0.0943 0.2667 ( 1153 PWs) bands (ev): -3.9817 -3.9817 0.2533 0.2533 0.3382 0.3382 0.8650 0.8650 1.0243 1.0243 1.1024 1.1024 5.1682 5.1682 6.9146 6.9146 8.3145 8.3145 12.3976 12.3976 14.7879 14.7879 15.5576 15.5576 15.6999 15.6999 k = 0.1573 0.0908 0.2568 ( 1161 PWs) bands (ev): -4.0157 -4.0157 0.2587 0.2587 0.3379 0.3379 0.8726 0.8726 1.0226 1.0226 1.0964 1.0964 5.2466 5.2466 6.9667 6.9667 8.2878 8.2878 12.2790 12.2790 14.9350 14.9350 15.6051 15.6051 15.7886 15.7886 k = 0.1512 0.0873 0.2469 ( 1161 PWs) bands (ev): -4.0494 -4.0494 0.2641 0.2641 0.3379 0.3379 0.8803 0.8803 1.0212 1.0212 1.0906 1.0906 5.3284 5.3284 7.0169 7.0169 8.2585 8.2585 12.1589 12.1589 15.0830 15.0830 15.6523 15.6523 15.8911 15.8911 k = 0.1452 0.0838 0.2370 ( 1157 PWs) bands (ev): -4.0827 -4.0827 0.2696 0.2696 0.3380 0.3380 0.8883 0.8883 1.0199 1.0199 1.0850 1.0850 5.4133 5.4133 7.0651 7.0651 8.2272 8.2272 12.0373 12.0373 15.2314 15.2314 15.7026 15.7026 16.0037 16.0037 k = 0.1391 0.0803 0.2272 ( 1157 PWs) bands (ev): -4.1155 -4.1155 0.2750 0.2750 0.3382 0.3382 0.8963 0.8963 1.0189 1.0189 1.0796 1.0796 5.5014 5.5014 7.1113 7.1113 8.1942 8.1942 11.9142 11.9142 15.3795 15.3795 15.7581 15.7581 16.1245 16.1245 k = 0.1331 0.0768 0.2173 ( 1159 PWs) bands (ev): -4.1477 -4.1477 0.2804 0.2804 0.3385 0.3385 0.9044 0.9044 1.0180 1.0180 1.0744 1.0744 5.5925 5.5925 7.1554 7.1554 8.1598 8.1598 11.7897 11.7897 15.5258 15.5258 15.8205 15.8205 16.2525 16.2525 k = 0.1270 0.0733 0.2074 ( 1159 PWs) bands (ev): -4.1791 -4.1791 0.2856 0.2856 0.3388 0.3388 0.9125 0.9125 1.0174 1.0174 1.0694 1.0694 5.6865 5.6865 7.1975 7.1975 8.1244 8.1244 11.6638 11.6638 15.6679 15.6679 15.8921 15.8921 16.3871 16.3871 k = 0.1210 0.0698 0.1975 ( 1159 PWs) bands (ev): -4.2097 -4.2097 0.2907 0.2907 0.3391 0.3391 0.9206 0.9206 1.0169 1.0169 1.0647 1.0647 5.7833 5.7833 7.2374 7.2374 8.0884 8.0884 11.5368 11.5368 15.8007 15.8007 15.9778 15.9778 16.5275 16.5275 k = 0.1149 0.0663 0.1877 ( 1165 PWs) bands (ev): -4.2393 -4.2393 0.2956 0.2956 0.3394 0.3394 0.9286 0.9286 1.0165 1.0165 1.0602 1.0602 5.8826 5.8826 7.2752 7.2752 8.0521 8.0521 11.4087 11.4087 15.9177 15.9177 16.0834 16.0834 16.6734 16.6734 k = 0.1089 0.0629 0.1778 ( 1165 PWs) bands (ev): -4.2679 -4.2679 0.3004 0.3004 0.3398 0.3398 0.9366 0.9366 1.0164 1.0164 1.0559 1.0559 5.9844 5.9844 7.3109 7.3109 8.0157 8.0157 11.2796 11.2796 16.0192 16.0192 16.2081 16.2081 16.8244 16.8244 k = 0.1028 0.0594 0.1679 ( 1165 PWs) bands (ev): -4.2954 -4.2954 0.3049 0.3049 0.3401 0.3401 0.9444 0.9444 1.0163 1.0163 1.0520 1.0520 6.0884 6.0884 7.3443 7.3443 7.9798 7.9798 11.1497 11.1497 16.1129 16.1129 16.3434 16.3434 16.9799 16.9799 k = 0.0968 0.0559 0.1580 ( 1165 PWs) bands (ev): -4.3217 -4.3217 0.3092 0.3092 0.3404 0.3404 0.9520 0.9520 1.0164 1.0164 1.0482 1.0482 6.1943 6.1943 7.3757 7.3757 7.9444 7.9444 11.0193 11.0193 16.2050 16.2050 16.4818 16.4818 17.1397 17.1397 k = 0.0907 0.0524 0.1482 ( 1165 PWs) bands (ev): -4.3467 -4.3467 0.3132 0.3132 0.3407 0.3407 0.9594 0.9594 1.0165 1.0165 1.0448 1.0448 6.3019 6.3019 7.4049 7.4049 7.9100 7.9100 10.8886 10.8886 16.2984 16.2984 16.6191 16.6191 17.3033 17.3033 k = 0.0847 0.0489 0.1383 ( 1171 PWs) bands (ev): -4.3704 -4.3704 0.3169 0.3169 0.3409 0.3409 0.9664 0.9664 1.0168 1.0168 1.0415 1.0415 6.4110 6.4110 7.4319 7.4319 7.8767 7.8767 10.7578 10.7578 16.3942 16.3942 16.7527 16.7527 17.4704 17.4704 k = 0.0786 0.0454 0.1284 ( 1171 PWs) bands (ev): -4.3927 -4.3927 0.3204 0.3204 0.3411 0.3411 0.9733 0.9733 1.0171 1.0171 1.0386 1.0386 6.5211 6.5211 7.4568 7.4568 7.8450 7.8450 10.6274 10.6274 16.4927 16.4927 16.8804 16.8804 17.6397 17.6397 k = 0.0726 0.0419 0.1185 ( 1169 PWs) bands (ev): -4.4136 -4.4136 0.3237 0.3237 0.3413 0.3413 0.9798 0.9798 1.0175 1.0175 1.0359 1.0359 6.6317 6.6317 7.4795 7.4795 7.8149 7.8149 10.4978 10.4978 16.5938 16.5938 17.0003 17.0003 17.7080 17.7080 k = 0.0665 0.0384 0.1086 ( 1177 PWs) bands (ev): -4.4330 -4.4330 0.3266 0.3266 0.3414 0.3414 0.9859 0.9859 1.0178 1.0178 1.0334 1.0334 6.7424 6.7424 7.5001 7.5001 7.7868 7.7868 10.3694 10.3694 16.6971 16.6971 17.1104 17.1104 17.6885 17.6885 k = 0.0605 0.0349 0.0988 ( 1177 PWs) bands (ev): -4.4509 -4.4509 0.3293 0.3293 0.3415 0.3415 0.9917 0.9917 1.0183 1.0183 1.0312 1.0312 6.8524 6.8524 7.5185 7.5185 7.7610 7.7610 10.2429 10.2429 16.8021 16.8021 17.2092 17.2092 17.6701 17.6701 k = 0.0544 0.0314 0.0889 ( 1179 PWs) bands (ev): -4.4672 -4.4672 0.3316 0.3316 0.3416 0.3416 0.9970 0.9970 1.0187 1.0187 1.0292 1.0292 6.9610 6.9610 7.5348 7.5348 7.7377 7.7377 10.1191 10.1191 16.9079 16.9079 17.2953 17.2953 17.6536 17.6536 k = 0.0484 0.0279 0.0790 ( 1183 PWs) bands (ev): -4.4818 -4.4818 0.3338 0.3338 0.3416 0.3416 1.0018 1.0018 1.0191 1.0191 1.0274 1.0274 7.0669 7.0669 7.5490 7.5490 7.7172 7.7172 9.9990 9.9990 17.0134 17.0134 17.3682 17.3682 17.6390 17.6390 k = 0.0423 0.0244 0.0691 ( 1183 PWs) bands (ev): -4.4948 -4.4948 0.3356 0.3356 0.3416 0.3416 1.0062 1.0062 1.0195 1.0195 1.0259 1.0259 7.1687 7.1687 7.5612 7.5612 7.6998 7.6998 9.8839 9.8839 17.1172 17.1172 17.4279 17.4279 17.6266 17.6266 k = 0.0363 0.0210 0.0593 ( 1183 PWs) bands (ev): -4.5062 -4.5062 0.3372 0.3372 0.3416 0.3416 1.0100 1.0100 1.0199 1.0199 1.0246 1.0246 7.2643 7.2643 7.5718 7.5718 7.6857 7.6857 9.7754 9.7754 17.2173 17.2173 17.4750 17.4750 17.6164 17.6164 k = 0.0302 0.0175 0.0494 ( 1179 PWs) bands (ev): -4.5158 -4.5158 0.3386 0.3386 0.3416 0.3416 1.0133 1.0133 1.0202 1.0202 1.0235 1.0235 7.3507 7.3507 7.5817 7.5817 7.6751 7.6751 9.6755 9.6755 17.3113 17.3113 17.5104 17.5104 17.6092 17.6092 k = 0.0242 0.0140 0.0395 ( 1179 PWs) bands (ev): -4.5237 -4.5237 0.3397 0.3397 0.3416 0.3416 1.0160 1.0160 1.0205 1.0205 1.0226 1.0226 7.4235 7.4235 7.5932 7.5932 7.6678 7.6678 9.5868 9.5868 17.3958 17.3958 17.5350 17.5350 17.6056 17.6056 k = 0.0181 0.0105 0.0296 ( 1173 PWs) bands (ev): -4.5299 -4.5299 0.3405 0.3405 0.3416 0.3416 1.0182 1.0182 1.0207 1.0207 1.0220 1.0220 7.4766 7.4766 7.6099 7.6099 7.6633 7.6633 9.5123 9.5123 17.4667 17.4667 17.5496 17.5496 17.6068 17.6068 k = 0.0121 0.0070 0.0198 ( 1173 PWs) bands (ev): -4.5343 -4.5343 0.3411 0.3411 0.3416 0.3416 1.0198 1.0198 1.0209 1.0209 1.0215 1.0215 7.5070 7.5070 7.6321 7.6321 7.6608 7.6608 9.4556 9.4556 17.5192 17.5192 17.5563 17.5563 17.6128 17.6128 k = 0.0060 0.0035 0.0099 ( 1161 PWs) bands (ev): -4.5369 -4.5369 0.3415 0.3415 0.3416 0.3416 1.0207 1.0207 1.0210 1.0210 1.0213 1.0213 7.5202 7.5202 7.6517 7.6517 7.6597 7.6597 9.4198 9.4198 17.5497 17.5497 17.5587 17.5587 17.6208 17.6208 k = 0.0000 0.0000 0.0000 ( 1139 PWs) bands (ev): -4.5378 -4.5378 0.3417 0.3417 0.3417 0.3417 1.0211 1.0211 1.0211 1.0211 1.0213 1.0213 7.5238 7.5238 7.6594 7.6594 7.6594 7.6594 9.4076 9.4076 17.5593 17.5593 17.5593 17.5593 17.6248 17.6248 k = 0.0000 0.0000 0.0000 ( 1139 PWs) bands (ev): -4.5378 -4.5378 0.3417 0.3417 0.3417 0.3417 1.0211 1.0211 1.0211 1.0211 1.0213 1.0213 7.5238 7.5238 7.6594 7.6594 7.6594 7.6594 9.4076 9.4076 17.5593 17.5593 17.5593 17.5593 17.6248 17.6248 k = 0.0098 0.0057 0.0040 ( 1157 PWs) bands (ev): -4.5369 -4.5369 0.3416 0.3416 0.3416 0.3416 1.0208 1.0208 1.0210 1.0210 1.0213 1.0213 7.5202 7.5202 7.6516 7.6516 7.6600 7.6600 9.4197 9.4197 17.5492 17.5492 17.5593 17.5593 17.6209 17.6209 k = 0.0196 0.0113 0.0080 ( 1163 PWs) bands (ev): -4.5343 -4.5343 0.3412 0.3412 0.3416 0.3416 1.0198 1.0198 1.0210 1.0210 1.0214 1.0214 7.5065 7.5065 7.6322 7.6322 7.6619 7.6619 9.4548 9.4548 17.5164 17.5164 17.5595 17.5595 17.6133 17.6133 k = 0.0294 0.0170 0.0120 ( 1175 PWs) bands (ev): -4.5300 -4.5300 0.3406 0.3406 0.3416 0.3416 1.0183 1.0183 1.0210 1.0210 1.0217 1.0217 7.4739 7.4739 7.6125 7.6125 7.6650 7.6650 9.5105 9.5105 17.4594 17.4594 17.5596 17.5596 17.6060 17.6060 k = 0.0392 0.0226 0.0160 ( 1176 PWs) bands (ev): -4.5239 -4.5239 0.3398 0.3398 0.3415 0.3415 1.0162 1.0162 1.0210 1.0210 1.0221 1.0221 7.4164 7.4164 7.6019 7.6019 7.6694 7.6694 9.5834 9.5834 17.3822 17.3822 17.5591 17.5591 17.5982 17.5982 k = 0.0490 0.0283 0.0200 ( 1179 PWs) bands (ev): -4.5161 -4.5161 0.3387 0.3387 0.3415 0.3415 1.0135 1.0135 1.0210 1.0210 1.0226 1.0226 7.3381 7.3381 7.5998 7.5998 7.6750 7.6750 9.6699 9.6699 17.2899 17.2899 17.5573 17.5573 17.5880 17.5880 k = 0.0588 0.0340 0.0240 ( 1185 PWs) bands (ev): -4.5066 -4.5066 0.3374 0.3374 0.3414 0.3414 1.0102 1.0102 1.0210 1.0210 1.0233 1.0233 7.2452 7.2452 7.6028 7.6028 7.6818 7.6818 9.7669 9.7669 17.1867 17.1867 17.5534 17.5534 17.5735 17.5735 k = 0.0686 0.0396 0.0280 ( 1185 PWs) bands (ev): -4.4954 -4.4954 0.3359 0.3359 0.3413 0.3413 1.0064 1.0064 1.0211 1.0211 1.0241 1.0241 7.1425 7.1425 7.6090 7.6090 7.6898 7.6898 9.8717 9.8717 17.0757 17.0757 17.5460 17.5460 17.5527 17.5527 k = 0.0784 0.0453 0.0320 ( 1185 PWs) bands (ev): -4.4825 -4.4825 0.3342 0.3342 0.3411 0.3411 1.0021 1.0021 1.0212 1.0212 1.0249 1.0249 7.0326 7.0326 7.6175 7.6175 7.6989 7.6989 9.9823 9.9823 16.9596 16.9596 17.5235 17.5235 17.5337 17.5337 k = 0.0882 0.0509 0.0360 ( 1185 PWs) bands (ev): -4.4680 -4.4680 0.3322 0.3322 0.3409 0.3409 0.9972 0.9972 1.0214 1.0214 1.0259 1.0259 6.9177 6.9177 7.6278 7.6278 7.7092 7.7092 10.0970 10.0970 16.8404 16.8404 17.4836 17.4836 17.5144 17.5144 k = 0.0980 0.0566 0.0400 ( 1185 PWs) bands (ev): -4.4519 -4.4519 0.3299 0.3299 0.3407 0.3407 0.9918 0.9918 1.0217 1.0217 1.0270 1.0270 6.7992 6.7992 7.6396 7.6396 7.7206 7.7206 10.2144 10.2144 16.7197 16.7197 17.4315 17.4315 17.4861 17.4861 k = 0.1078 0.0623 0.0440 ( 1185 PWs) bands (ev): -4.4341 -4.4341 0.3273 0.3273 0.3403 0.3403 0.9860 0.9860 1.0220 1.0220 1.0282 1.0282 6.6782 6.6782 7.6529 7.6529 7.7331 7.7331 10.3334 10.3334 16.5986 16.5986 17.3661 17.3661 17.4469 17.4469 k = 0.1176 0.0679 0.0480 ( 1185 PWs) bands (ev): -4.4148 -4.4148 0.3246 0.3246 0.3398 0.3398 0.9798 0.9798 1.0225 1.0225 1.0295 1.0295 6.5555 6.5555 7.6675 7.6675 7.7467 7.7467 10.4530 10.4530 16.4783 16.4783 17.2878 17.2878 17.3953 17.3953 k = 0.1275 0.0736 0.0520 ( 1173 PWs) bands (ev): -4.3940 -4.3940 0.3215 0.3215 0.3393 0.3393 0.9731 0.9731 1.0232 1.0232 1.0310 1.0310 6.4319 6.4319 7.6833 7.6833 7.7612 7.7612 10.5726 10.5726 16.3596 16.3596 17.1977 17.1977 17.3306 17.3306 k = 0.1373 0.0792 0.0560 ( 1173 PWs) bands (ev): -4.3717 -4.3717 0.3182 0.3182 0.3386 0.3386 0.9660 0.9660 1.0239 1.0239 1.0324 1.0324 6.3077 6.3077 7.7002 7.7002 7.7767 7.7767 10.6912 10.6912 16.2432 16.2432 17.0979 17.0979 17.2534 17.2534 k = 0.1471 0.0849 0.0600 ( 1173 PWs) bands (ev): -4.3479 -4.3479 0.3147 0.3147 0.3377 0.3377 0.9586 0.9586 1.0248 1.0248 1.0340 1.0340 6.1835 6.1835 7.7182 7.7182 7.7932 7.7932 10.8083 10.8083 16.1298 16.1298 16.9905 16.9905 17.1652 17.1652 k = 0.1569 0.0906 0.0640 ( 1173 PWs) bands (ev): -4.3228 -4.3228 0.3108 0.3108 0.3367 0.3367 0.9508 0.9508 1.0259 1.0259 1.0357 1.0357 6.0596 6.0596 7.7372 7.7372 7.8105 7.8105 10.9233 10.9233 16.0200 16.0200 16.8775 16.8775 17.0677 17.0677 k = 0.1667 0.0962 0.0680 ( 1173 PWs) bands (ev): -4.2963 -4.2963 0.3068 0.3068 0.3355 0.3355 0.9427 0.9427 1.0271 1.0271 1.0374 1.0374 5.9364 5.9364 7.7571 7.7571 7.8286 7.8286 11.0355 11.0355 15.9144 15.9144 16.7606 16.7606 16.9632 16.9632 k = 0.1765 0.1019 0.0720 ( 1167 PWs) bands (ev): -4.2686 -4.2686 0.3025 0.3025 0.3341 0.3341 0.9344 0.9344 1.0286 1.0286 1.0392 1.0392 5.8142 5.8142 7.7778 7.7778 7.8475 7.8475 11.1444 11.1444 15.8136 15.8136 16.6414 16.6414 16.8536 16.8536 k = 0.1863 0.1075 0.0760 ( 1167 PWs) bands (ev): -4.2396 -4.2396 0.2979 0.2979 0.3324 0.3324 0.9257 0.9257 1.0302 1.0302 1.0410 1.0410 5.6932 5.6932 7.7994 7.7994 7.8670 7.8670 11.2492 11.2492 15.7179 15.7179 16.5208 16.5208 16.7405 16.7405 k = 0.1961 0.1132 0.0800 ( 1167 PWs) bands (ev): -4.2095 -4.2095 0.2931 0.2931 0.3306 0.3306 0.9169 0.9169 1.0320 1.0320 1.0429 1.0429 5.5735 5.5735 7.8216 7.8216 7.8873 7.8873 11.3495 11.3495 15.6280 15.6280 16.4000 16.4000 16.6254 16.6254 k = 0.2059 0.1189 0.0841 ( 1167 PWs) bands (ev): -4.1783 -4.1783 0.2881 0.2881 0.3285 0.3285 0.9078 0.9078 1.0339 1.0339 1.0448 1.0448 5.4556 5.4556 7.8445 7.8445 7.9081 7.9081 11.4446 11.4446 15.5444 15.5444 16.2796 16.2796 16.5092 16.5092 k = 0.2157 0.1245 0.0881 ( 1167 PWs) bands (ev): -4.1461 -4.1461 0.2829 0.2829 0.3261 0.3261 0.8985 0.8985 1.0361 1.0361 1.0468 1.0468 5.3395 5.3395 7.8680 7.8680 7.9295 7.9295 11.5340 11.5340 15.4673 15.4673 16.1601 16.1601 16.3930 16.3930 k = 0.2255 0.1302 0.0921 ( 1167 PWs) bands (ev): -4.1129 -4.1129 0.2776 0.2776 0.3235 0.3235 0.8890 0.8890 1.0384 1.0384 1.0488 1.0488 5.2254 5.2254 7.8919 7.8919 7.9513 7.9513 11.6170 11.6170 15.3974 15.3974 16.0423 16.0423 16.2774 16.2774 k = 0.2353 0.1358 0.0961 ( 1164 PWs) bands (ev): -4.0790 -4.0790 0.2721 0.2721 0.3207 0.3207 0.8794 0.8794 1.0409 1.0409 1.0508 1.0508 5.1136 5.1136 7.9163 7.9163 7.9735 7.9735 11.6932 11.6932 15.3347 15.3347 15.9264 15.9264 16.1630 16.1630 k = 0.2451 0.1415 0.1001 ( 1164 PWs) bands (ev): -4.0443 -4.0443 0.2665 0.2665 0.3175 0.3175 0.8697 0.8697 1.0436 1.0436 1.0528 1.0528 5.0042 5.0042 7.9410 7.9410 7.9960 7.9960 11.7620 11.7620 15.2796 15.2796 15.8130 15.8130 16.0502 16.0502 k = 0.2549 0.1472 0.1041 ( 1164 PWs) bands (ev): -4.0090 -4.0090 0.2607 0.2607 0.3141 0.3141 0.8598 0.8598 1.0464 1.0464 1.0548 1.0548 4.8974 4.8974 7.9660 7.9660 8.0187 8.0187 11.8232 11.8232 15.2321 15.2321 15.7026 15.7026 15.9394 15.9394 k = 0.2647 0.1528 0.1081 ( 1164 PWs) bands (ev): -3.9732 -3.9732 0.2549 0.2549 0.3104 0.3104 0.8499 0.8499 1.0494 1.0494 1.0568 1.0568 4.7933 4.7933 7.9911 7.9911 8.0416 8.0416 11.8765 11.8765 15.1919 15.1919 15.5956 15.5956 15.8310 15.8310 k = 0.2745 0.1585 0.1121 ( 1164 PWs) bands (ev): -3.9370 -3.9370 0.2491 0.2491 0.3065 0.3065 0.8398 0.8398 1.0524 1.0524 1.0588 1.0588 4.6922 4.6922 8.0163 8.0163 8.0646 8.0646 11.9218 11.9218 15.1582 15.1582 15.4930 15.4930 15.7252 15.7252 k = 0.2843 0.1641 0.1161 ( 1164 PWs) bands (ev): -3.9005 -3.9005 0.2432 0.2432 0.3023 0.3023 0.8297 0.8297 1.0556 1.0556 1.0608 1.0608 4.5941 4.5941 8.0415 8.0415 8.0876 8.0876 11.9591 11.9591 15.1294 15.1294 15.3965 15.3965 15.6223 15.6223 k = 0.2941 0.1698 0.1201 ( 1161 PWs) bands (ev): -3.8639 -3.8639 0.2373 0.2373 0.2979 0.2979 0.8196 0.8196 1.0588 1.0588 1.0627 1.0627 4.4993 4.4993 8.0666 8.0666 8.1105 8.1105 11.9887 11.9887 15.1017 15.1017 15.3095 15.3095 15.5225 15.5225 k = 0.3039 0.1755 0.1241 ( 1161 PWs) bands (ev): -3.8272 -3.8272 0.2315 0.2315 0.2932 0.2932 0.8094 0.8094 1.0621 1.0621 1.0646 1.0646 4.4079 4.4079 8.0915 8.0915 8.1333 8.1333 12.0108 12.0108 15.0670 15.0670 15.2399 15.2399 15.4260 15.4260 k = 0.3137 0.1811 0.1281 ( 1161 PWs) bands (ev): -3.7907 -3.7907 0.2257 0.2257 0.2883 0.2883 0.7992 0.7992 1.0654 1.0654 1.0664 1.0664 4.3201 4.3201 8.1161 8.1161 8.1557 8.1557 12.0261 12.0261 15.0149 15.0149 15.1976 15.1976 15.3329 15.3329 k = 0.3235 0.1868 0.1321 ( 1155 PWs) bands (ev): -3.7545 -3.7545 0.2201 0.2201 0.2832 0.2832 0.7891 0.7891 1.0682 1.0682 1.0687 1.0687 4.2360 4.2360 8.1403 8.1403 8.1779 8.1779 12.0352 12.0352 14.9466 14.9466 15.1806 15.1806 15.2435 15.2435 k = 0.3333 0.1925 0.1361 ( 1149 PWs) bands (ev): -3.7188 -3.7188 0.2146 0.2146 0.2780 0.2780 0.7790 0.7790 1.0699 1.0699 1.0720 1.0720 4.1557 4.1557 8.1640 8.1640 8.1995 8.1995 12.0387 12.0387 14.8714 14.8714 15.1579 15.1579 15.1791 15.1791 k = 0.3431 0.1981 0.1401 ( 1155 PWs) bands (ev): -3.6837 -3.6837 0.2091 0.2091 0.2725 0.2725 0.7690 0.7690 1.0715 1.0715 1.0752 1.0752 4.0794 4.0794 8.1871 8.1871 8.2207 8.2207 12.0374 12.0374 14.7954 14.7954 15.0763 15.0763 15.1862 15.1862 k = 0.3529 0.2038 0.1441 ( 1155 PWs) bands (ev): -3.6494 -3.6494 0.2039 0.2039 0.2670 0.2670 0.7592 0.7592 1.0730 1.0730 1.0784 1.0784 4.0071 4.0071 8.2095 8.2095 8.2411 8.2411 12.0322 12.0322 14.7211 14.7211 14.9988 14.9988 15.1987 15.1987 k = 0.3627 0.2094 0.1481 ( 1155 PWs) bands (ev): -3.6161 -3.6161 0.1989 0.1989 0.2615 0.2615 0.7495 0.7495 1.0745 1.0745 1.0815 1.0815 3.9391 3.9391 8.2311 8.2311 8.2609 8.2609 12.0237 12.0237 14.6498 14.6498 14.9255 14.9255 15.2146 15.2146 k = 0.3725 0.2151 0.1521 ( 1155 PWs) bands (ev): -3.5839 -3.5839 0.1941 0.1941 0.2559 0.2559 0.7401 0.7401 1.0758 1.0758 1.0845 1.0845 3.8754 3.8754 8.2518 8.2518 8.2798 8.2798 12.0127 12.0127 14.5821 14.5821 14.8566 14.8566 15.2326 15.2326 k = 0.3824 0.2208 0.1561 ( 1155 PWs) bands (ev): -3.5532 -3.5532 0.1896 0.1896 0.2503 0.2503 0.7311 0.7311 1.0771 1.0771 1.0874 1.0874 3.8161 3.8161 8.2714 8.2714 8.2978 8.2978 12.0000 12.0000 14.5185 14.5185 14.7922 14.7922 15.2518 15.2518 k = 0.3922 0.2264 0.1601 ( 1161 PWs) bands (ev): -3.5239 -3.5239 0.1853 0.1853 0.2448 0.2448 0.7224 0.7224 1.0783 1.0783 1.0901 1.0901 3.7613 3.7613 8.2900 8.2900 8.3147 8.3147 11.9861 11.9861 14.4593 14.4593 14.7324 14.7324 15.2714 15.2714 k = 0.4020 0.2321 0.1641 ( 1161 PWs) bands (ev): -3.4965 -3.4965 0.1814 0.1814 0.2395 0.2395 0.7141 0.7141 1.0793 1.0793 1.0927 1.0927 3.7111 3.7111 8.3073 8.3073 8.3306 8.3306 11.9717 11.9717 14.4046 14.4046 14.6774 14.6774 15.2907 15.2907 k = 0.4118 0.2377 0.1681 ( 1155 PWs) bands (ev): -3.4709 -3.4709 0.1777 0.1777 0.2344 0.2344 0.7064 0.7064 1.0804 1.0804 1.0951 1.0951 3.6655 3.6655 8.3233 8.3233 8.3452 8.3452 11.9572 11.9572 14.3546 14.3546 14.6273 14.6273 15.3094 15.3094 k = 0.4216 0.2434 0.1721 ( 1155 PWs) bands (ev): -3.4474 -3.4474 0.1744 0.1744 0.2296 0.2296 0.6993 0.6993 1.0812 1.0812 1.0973 1.0973 3.6246 3.6246 8.3379 8.3379 8.3586 8.3586 11.9431 11.9431 14.3096 14.3096 14.5822 14.5822 15.3269 15.3269 k = 0.4314 0.2491 0.1761 ( 1161 PWs) bands (ev): -3.4263 -3.4263 0.1715 0.1715 0.2250 0.2250 0.6928 0.6928 1.0820 1.0820 1.0992 1.0992 3.5884 3.5884 8.3510 8.3510 8.3705 8.3705 11.9297 11.9297 14.2695 14.2695 14.5421 14.5421 15.3429 15.3429 k = 0.4412 0.2547 0.1801 ( 1164 PWs) bands (ev): -3.4076 -3.4076 0.1689 0.1689 0.2210 0.2210 0.6870 0.6870 1.0827 1.0827 1.1009 1.1009 3.5570 3.5570 8.3625 8.3625 8.3811 8.3811 11.9176 11.9176 14.2345 14.2345 14.5071 14.5071 15.3573 15.3573 k = 0.4510 0.2604 0.1841 ( 1164 PWs) bands (ev): -3.3915 -3.3915 0.1666 0.1666 0.2174 0.2174 0.6820 0.6820 1.0833 1.0833 1.1024 1.1024 3.5304 3.5304 8.3724 8.3724 8.3901 8.3901 11.9068 11.9068 14.2048 14.2048 14.4774 14.4774 15.3697 15.3697 k = 0.4608 0.2660 0.1881 ( 1164 PWs) bands (ev): -3.3781 -3.3781 0.1648 0.1648 0.2144 0.2144 0.6779 0.6779 1.0837 1.0837 1.1036 1.1036 3.5086 3.5086 8.3806 8.3806 8.3976 8.3976 11.8977 11.8977 14.1803 14.1803 14.4530 14.4530 15.3800 15.3800 k = 0.4706 0.2717 0.1921 ( 1164 PWs) bands (ev): -3.3676 -3.3676 0.1634 0.1634 0.2120 0.2120 0.6746 0.6746 1.0841 1.0841 1.1046 1.1046 3.4916 3.4916 8.3870 8.3870 8.4035 8.4035 11.8904 11.8904 14.1613 14.1613 14.4340 14.4340 15.3881 15.3881 k = 0.4804 0.2774 0.1961 ( 1164 PWs) bands (ev): -3.3600 -3.3600 0.1624 0.1624 0.2102 0.2102 0.6722 0.6722 1.0844 1.0844 1.1053 1.1053 3.4795 3.4795 8.3916 8.3916 8.4077 8.4077 11.8851 11.8851 14.1476 14.1476 14.4204 14.4204 15.3940 15.3940 k = 0.4902 0.2830 0.2001 ( 1164 PWs) bands (ev): -3.3554 -3.3554 0.1617 0.1617 0.2091 0.2091 0.6708 0.6708 1.0845 1.0845 1.1057 1.1057 3.4722 3.4722 8.3944 8.3944 8.4102 8.4102 11.8819 11.8819 14.1394 14.1394 14.4122 14.4122 15.3976 15.3976 k = 0.5000 0.2887 0.2041 ( 1170 PWs) bands (ev): -3.3539 -3.3539 0.1615 0.1615 0.2088 0.2088 0.6703 0.6703 1.0845 1.0845 1.1058 1.1058 3.4698 3.4698 8.3953 8.3953 8.4111 8.4111 11.8808 11.8808 14.1366 14.1366 14.4095 14.4095 15.3987 15.3987 k = 0.5000 0.2887 0.2041 ( 1170 PWs) bands (ev): -3.3539 -3.3539 0.1615 0.1615 0.2088 0.2088 0.6703 0.6703 1.0845 1.0845 1.1058 1.1058 3.4698 3.4698 8.3953 8.3953 8.4111 8.4111 11.8808 11.8808 14.1366 14.1366 14.4095 14.4095 15.3987 15.3987 k = 0.5035 0.2787 0.2098 ( 1166 PWs) bands (ev): -3.3540 -3.3540 0.1620 0.1620 0.2092 0.2092 0.6709 0.6709 1.0846 1.0846 1.1060 1.1060 3.4705 3.4705 8.3899 8.3899 8.4064 8.4064 11.8882 11.8882 14.1299 14.1299 14.4007 14.4007 15.4177 15.4177 k = 0.5069 0.2686 0.2155 ( 1164 PWs) bands (ev): -3.3544 -3.3544 0.1634 0.1634 0.2107 0.2107 0.6726 0.6726 1.0848 1.0848 1.1065 1.1065 3.4729 3.4729 8.3697 8.3697 8.3966 8.3966 11.9100 11.9100 14.1058 14.1058 14.3821 14.3821 15.4708 15.4708 k = 0.5104 0.2586 0.2211 ( 1164 PWs) bands (ev): -3.3551 -3.3551 0.1655 0.1655 0.2132 0.2132 0.6754 0.6754 1.0850 1.0850 1.1073 1.1073 3.4768 3.4768 8.3328 8.3328 8.3842 8.3842 11.9455 11.9455 14.0571 14.0571 14.3699 14.3699 15.5489 15.5489 k = 0.5139 0.2486 0.2268 ( 1164 PWs) bands (ev): -3.3561 -3.3561 0.1684 0.1684 0.2168 0.2168 0.6794 0.6794 1.0853 1.0853 1.1085 1.1085 3.4823 3.4823 8.2812 8.2812 8.3684 8.3684 11.9934 11.9934 13.9829 13.9829 14.3738 14.3738 15.6429 15.6429 k = 0.5174 0.2386 0.2325 ( 1164 PWs) bands (ev): -3.3573 -3.3573 0.1719 0.1719 0.2216 0.2216 0.6844 0.6844 1.0857 1.0857 1.1101 1.1101 3.4894 3.4894 8.2166 8.2166 8.3487 8.3487 12.0520 12.0520 13.8904 13.8904 14.3937 14.3937 15.7455 15.7455 k = 0.5208 0.2285 0.2381 ( 1164 PWs) bands (ev): -3.3587 -3.3587 0.1757 0.1757 0.2277 0.2277 0.6905 0.6905 1.0861 1.0861 1.1122 1.1122 3.4982 3.4982 8.1405 8.1405 8.3251 8.3251 12.1194 12.1194 13.7880 13.7880 14.4262 14.4262 15.8514 15.8514 k = 0.5243 0.2185 0.2438 ( 1164 PWs) bands (ev): -3.3604 -3.3604 0.1798 0.1798 0.2353 0.2353 0.6976 0.6976 1.0866 1.0866 1.1148 1.1148 3.5086 3.5086 8.0542 8.0542 8.2979 8.2979 12.1929 12.1929 13.6824 13.6824 14.4688 14.4688 15.9570 15.9570 k = 0.5278 0.2085 0.2495 ( 1166 PWs) bands (ev): -3.3623 -3.3623 0.1841 0.1841 0.2442 0.2442 0.7056 0.7056 1.0871 1.0871 1.1180 1.1180 3.5207 3.5207 7.9592 7.9592 8.2671 8.2671 12.2692 12.2692 13.5789 13.5789 14.5198 14.5198 16.0592 16.0592 k = 0.5312 0.1985 0.2552 ( 1162 PWs) bands (ev): -3.3644 -3.3644 0.1885 0.1885 0.2545 0.2545 0.7144 0.7144 1.0878 1.0878 1.1219 1.1219 3.5345 3.5345 7.8566 7.8566 8.2331 8.2331 12.3438 12.3438 13.4828 13.4828 14.5784 14.5784 16.1560 16.1560 k = 0.5347 0.1884 0.2608 ( 1160 PWs) bands (ev): -3.3668 -3.3668 0.1929 0.1929 0.2662 0.2662 0.7240 0.7240 1.0885 1.0885 1.1264 1.1264 3.5501 3.5501 7.7476 7.7476 8.1962 8.1962 12.4101 12.4101 13.4011 13.4011 14.6437 14.6437 16.2454 16.2454 k = 0.5382 0.1784 0.2665 ( 1158 PWs) bands (ev): -3.3693 -3.3693 0.1973 0.1973 0.2791 0.2791 0.7343 0.7343 1.0894 1.0894 1.1318 1.1318 3.5676 3.5676 7.6333 7.6333 8.1564 8.1564 12.4589 12.4589 13.3428 13.3428 14.7152 14.7152 16.3261 16.3261 k = 0.5417 0.1684 0.2722 ( 1162 PWs) bands (ev): -3.3720 -3.3720 0.2018 0.2018 0.2931 0.2931 0.7450 0.7450 1.0905 1.0905 1.1380 1.1380 3.5869 3.5869 7.5144 7.5144 8.1142 8.1142 12.4796 12.4796 13.3182 13.3182 14.7925 14.7925 16.3972 16.3972 k = 0.5451 0.1584 0.2778 ( 1160 PWs) bands (ev): -3.3749 -3.3749 0.2063 0.2063 0.3081 0.3081 0.7562 0.7562 1.0918 1.0918 1.1451 1.1451 3.6082 3.6082 7.3918 7.3918 8.0698 8.0698 12.4658 12.4658 13.3334 13.3334 14.8749 14.8749 16.4580 16.4580 k = 0.5486 0.1483 0.2835 ( 1158 PWs) bands (ev): -3.3779 -3.3779 0.2108 0.2108 0.3240 0.3240 0.7676 0.7676 1.0933 1.0933 1.1533 1.1533 3.6315 3.6315 7.2663 7.2663 8.0235 8.0235 12.4198 12.4198 13.3856 13.3856 14.9622 14.9622 16.5084 16.5084 k = 0.5521 0.1383 0.2892 ( 1155 PWs) bands (ev): -3.3810 -3.3810 0.2154 0.2154 0.3406 0.3406 0.7791 0.7791 1.0951 1.0951 1.1627 1.1627 3.6569 3.6569 7.1384 7.1384 7.9756 7.9756 12.3504 12.3504 13.4656 13.4656 15.0539 15.0539 16.5486 16.5486 k = 0.5556 0.1283 0.2948 ( 1159 PWs) bands (ev): -3.3843 -3.3843 0.2200 0.2200 0.3577 0.3577 0.7905 0.7905 1.0973 1.0973 1.1733 1.1733 3.6843 3.6843 7.0088 7.0088 7.9262 7.9262 12.2664 12.2664 13.5639 13.5639 15.1497 15.1497 16.5791 16.5791 k = 0.5590 0.1183 0.3005 ( 1159 PWs) bands (ev): -3.3876 -3.3876 0.2246 0.2246 0.3754 0.3754 0.8016 0.8016 1.0998 1.0998 1.1853 1.1853 3.7140 3.7140 6.8779 6.8779 7.8756 7.8756 12.1740 12.1740 13.6738 13.6738 15.2490 15.2490 16.6008 16.6008 k = 0.5625 0.1083 0.3062 ( 1159 PWs) bands (ev): -3.3911 -3.3911 0.2292 0.2292 0.3933 0.3933 0.8123 0.8123 1.1026 1.1026 1.1988 1.1988 3.7459 3.7459 6.7462 6.7462 7.8242 7.8242 12.0772 12.0772 13.7906 13.7906 15.3516 15.3516 16.6151 16.6151 k = 0.5660 0.0982 0.3119 ( 1157 PWs) bands (ev): -3.3946 -3.3946 0.2338 0.2338 0.4115 0.4115 0.8224 0.8224 1.1058 1.1058 1.2138 1.2138 3.7801 3.7801 6.6142 6.6142 7.7720 7.7720 11.9783 11.9783 13.9112 13.9112 15.4569 15.4569 16.6231 16.6231 k = 0.5694 0.0882 0.3175 ( 1159 PWs) bands (ev): -3.3983 -3.3983 0.2384 0.2384 0.4298 0.4298 0.8319 0.8319 1.1093 1.1093 1.2304 1.2304 3.8166 3.8166 6.4823 6.4823 7.7194 7.7194 11.8789 11.8789 14.0332 14.0332 15.5647 15.5647 16.6266 16.6266 k = 0.5729 0.0782 0.3232 ( 1157 PWs) bands (ev): -3.4020 -3.4020 0.2430 0.2430 0.4481 0.4481 0.8406 0.8406 1.1131 1.1131 1.2486 1.2486 3.8556 3.8556 6.3509 6.3509 7.6665 7.6665 11.7799 11.7799 14.1547 14.1547 15.6744 15.6744 16.6272 16.6272 k = 0.5764 0.0682 0.3289 ( 1157 PWs) bands (ev): -3.4057 -3.4057 0.2475 0.2475 0.4663 0.4663 0.8485 0.8485 1.1172 1.1172 1.2683 1.2683 3.8971 3.8971 6.2203 6.2203 7.6136 7.6136 11.6819 11.6819 14.2739 14.2739 15.7856 15.7856 16.6265 16.6265 k = 0.5799 0.0581 0.3345 ( 1159 PWs) bands (ev): -3.4095 -3.4095 0.2519 0.2519 0.4842 0.4842 0.8556 0.8556 1.1215 1.1215 1.2895 1.2895 3.9411 3.9411 6.0909 6.0909 7.5607 7.5607 11.5854 11.5854 14.3893 14.3893 15.8978 15.8978 16.6266 16.6266 k = 0.5833 0.0481 0.3402 ( 1151 PWs) bands (ev): -3.4133 -3.4133 0.2563 0.2563 0.5018 0.5018 0.8621 0.8621 1.1261 1.1261 1.3120 1.3120 3.9876 3.9876 5.9632 5.9632 7.5082 7.5082 11.4907 11.4907 14.4990 14.4990 16.0106 16.0106 16.6292 16.6292 k = 0.5868 0.0381 0.3459 ( 1153 PWs) bands (ev): -3.4172 -3.4172 0.2605 0.2605 0.5189 0.5189 0.8678 0.8678 1.1308 1.1308 1.3356 1.3356 4.0367 4.0367 5.8374 5.8374 7.4561 7.4561 11.3979 11.3979 14.6014 14.6014 16.1234 16.1234 16.6363 16.6363 k = 0.5903 0.0281 0.3515 ( 1151 PWs) bands (ev): -3.4212 -3.4212 0.2646 0.2646 0.5356 0.5356 0.8729 0.8729 1.1357 1.1357 1.3601 1.3601 4.0884 4.0884 5.7139 5.7139 7.4046 7.4046 11.3072 11.3072 14.6949 14.6949 16.2355 16.2355 16.6498 16.6498 k = 0.5938 0.0180 0.3572 ( 1151 PWs) bands (ev): -3.4251 -3.4251 0.2686 0.2686 0.5516 0.5516 0.8776 0.8776 1.1406 1.1406 1.3853 1.3853 4.1427 4.1427 5.5932 5.5932 7.3539 7.3539 11.2187 11.2187 14.7779 14.7779 16.3462 16.3462 16.6714 16.6714 k = 0.5972 0.0080 0.3629 ( 1154 PWs) bands (ev): -3.4292 -3.4292 0.2724 0.2724 0.5669 0.5669 0.8818 0.8818 1.1455 1.1455 1.4107 1.4107 4.1996 4.1996 5.4757 5.4757 7.3040 7.3040 11.1325 11.1325 14.8491 14.8491 16.4545 16.4545 16.7026 16.7026 k = 0.6007-0.0020 0.3686 ( 1150 PWs) bands (ev): -3.4333 -3.4333 0.2761 0.2761 0.5815 0.5815 0.8857 0.8857 1.1505 1.1505 1.4363 1.4363 4.2590 4.2590 5.3617 5.3617 7.2552 7.2552 11.0487 11.0487 14.9077 14.9077 16.5589 16.5589 16.7449 16.7449 k = 0.6042-0.0120 0.3742 ( 1150 PWs) bands (ev): -3.4375 -3.4375 0.2796 0.2796 0.5952 0.5952 0.8894 0.8894 1.1554 1.1554 1.4615 1.4615 4.3208 4.3208 5.2518 5.2518 7.2075 7.2075 10.9672 10.9672 14.9536 14.9536 16.6575 16.6575 16.7994 16.7994 k = 0.6076-0.0221 0.3799 ( 1150 PWs) bands (ev): -3.4418 -3.4418 0.2830 0.2830 0.6079 0.6079 0.8930 0.8930 1.1602 1.1602 1.4861 1.4861 4.3848 4.3848 5.1466 5.1466 7.1611 7.1611 10.8882 10.8882 14.9872 14.9872 16.7479 16.7479 16.8668 16.8668 k = 0.6111-0.0321 0.3856 ( 1152 PWs) bands (ev): -3.4461 -3.4461 0.2863 0.2863 0.6197 0.6197 0.8965 0.8965 1.1649 1.1649 1.5097 1.5097 4.4508 4.4508 5.0467 5.0467 7.1160 7.1160 10.8116 10.8116 15.0093 15.0093 16.8294 16.8294 16.9455 16.9455 k = 0.6146-0.0421 0.3912 ( 1145 PWs) bands (ev): -3.4506 -3.4506 0.2894 0.2894 0.6305 0.6305 0.9001 0.9001 1.1694 1.1694 1.5319 1.5319 4.5180 4.5180 4.9533 4.9533 7.0724 7.0724 10.7376 10.7376 15.0212 15.0212 16.9041 16.9041 17.0307 17.0307 k = 0.6181-0.0521 0.3969 ( 1147 PWs) bands (ev): -3.4552 -3.4552 0.2923 0.2923 0.6401 0.6401 0.9037 0.9037 1.1737 1.1737 1.5522 1.5522 4.5839 4.5839 4.8692 4.8692 7.0304 7.0304 10.6662 10.6662 15.0246 15.0246 16.9738 16.9738 17.1173 17.1173 k = 0.6215-0.0621 0.4026 ( 1145 PWs) bands (ev): -3.4600 -3.4600 0.2951 0.2951 0.6487 0.6487 0.9075 0.9075 1.1778 1.1778 1.5703 1.5703 4.6388 4.6388 4.8046 4.8046 6.9900 6.9900 10.5975 10.5975 15.0210 15.0210 17.0383 17.0383 17.2023 17.2023 k = 0.6250-0.0722 0.4082 ( 1144 PWs) bands (ev): -3.4649 -3.4649 0.2977 0.2977 0.6561 0.6561 0.9114 0.9114 1.1817 1.1817 1.5858 1.5858 4.6435 4.6435 4.7989 4.7989 6.9514 6.9514 10.5314 10.5314 15.0117 15.0117 17.0961 17.0961 17.2841 17.2841 k = 0.6250-0.0722 0.4082 ( 1144 PWs) bands (ev): -3.4649 -3.4649 0.2977 0.2977 0.6561 0.6561 0.9114 0.9114 1.1817 1.1817 1.5858 1.5858 4.6435 4.6435 4.7989 4.7989 6.9514 6.9514 10.5314 10.5314 15.0117 15.0117 17.0961 17.0961 17.2841 17.2841 k = 0.6190-0.0687 0.4180 ( 1146 PWs) bands (ev): -3.4648 -3.4648 0.2977 0.2977 0.6560 0.6560 0.9115 0.9115 1.1814 1.1814 1.5864 1.5864 4.6446 4.6446 4.8001 4.8001 6.9439 6.9439 10.5396 10.5396 15.0129 15.0129 17.0913 17.0913 17.2698 17.2698 k = 0.6131-0.0653 0.4277 ( 1148 PWs) bands (ev): -3.4645 -3.4645 0.2975 0.2975 0.6556 0.6556 0.9119 0.9119 1.1805 1.1805 1.5881 1.5881 4.6478 4.6478 4.8035 4.8035 6.9216 6.9216 10.5638 10.5638 15.0164 15.0164 17.0760 17.0760 17.2294 17.2294 k = 0.6071-0.0619 0.4374 ( 1148 PWs) bands (ev): -3.4640 -3.4640 0.2973 0.2973 0.6551 0.6551 0.9125 0.9125 1.1792 1.1792 1.5909 1.5909 4.6533 4.6533 4.8091 4.8091 6.8853 6.8853 10.6032 10.6032 15.0223 15.0223 17.0464 17.0464 17.1715 17.1715 k = 0.6012-0.0584 0.4471 ( 1151 PWs) bands (ev): -3.4633 -3.4633 0.2970 0.2970 0.6543 0.6543 0.9132 0.9132 1.1774 1.1774 1.5948 1.5948 4.6608 4.6608 4.8170 4.8170 6.8361 6.8361 10.6565 10.6565 15.0305 15.0305 16.9932 16.9932 17.1113 17.1113 k = 0.5952-0.0550 0.4568 ( 1151 PWs) bands (ev): -3.4624 -3.4624 0.2966 0.2966 0.6534 0.6534 0.9142 0.9142 1.1751 1.1751 1.5995 1.5995 4.6705 4.6705 4.8271 4.8271 6.7754 6.7754 10.7222 10.7222 15.0410 15.0410 16.9102 16.9102 17.0608 17.0608 k = 0.5893-0.0515 0.4666 ( 1151 PWs) bands (ev): -3.4614 -3.4614 0.2961 0.2961 0.6524 0.6524 0.9152 0.9152 1.1726 1.1726 1.6051 1.6051 4.6823 4.6823 4.8394 4.8394 6.7047 6.7047 10.7984 10.7984 15.0535 15.0535 16.8068 16.8068 17.0159 17.0159 k = 0.5833-0.0481 0.4763 ( 1151 PWs) bands (ev): -3.4601 -3.4601 0.2955 0.2955 0.6514 0.6514 0.9163 0.9163 1.1699 1.1699 1.6114 1.6114 4.6962 4.6962 4.8540 4.8540 6.6255 6.6255 10.8832 10.8832 15.0680 15.0680 16.6935 16.6935 16.9706 16.9706 k = 0.5774-0.0447 0.4860 ( 1159 PWs) bands (ev): -3.4588 -3.4588 0.2949 0.2949 0.6503 0.6503 0.9174 0.9174 1.1670 1.1670 1.6182 1.6182 4.7122 4.7122 4.8707 4.8707 6.5395 6.5395 10.9745 10.9745 15.0842 15.0842 16.5765 16.5765 16.9225 16.9225 k = 0.5714-0.0412 0.4957 ( 1158 PWs) bands (ev): -3.4573 -3.4573 0.2942 0.2942 0.6492 0.6492 0.9185 0.9185 1.1641 1.1641 1.6254 1.6254 4.7302 4.7302 4.8895 4.8895 6.4481 6.4481 11.0704 11.0704 15.1018 15.1018 16.4598 16.4598 16.8709 16.8709 k = 0.5655-0.0378 0.5055 ( 1160 PWs) bands (ev): -3.4558 -3.4558 0.2934 0.2934 0.6483 0.6483 0.9194 0.9194 1.1612 1.1612 1.6329 1.6329 4.7502 4.7502 4.9103 4.9103 6.3527 6.3527 11.1689 11.1689 15.1202 15.1202 16.3468 16.3468 16.8159 16.8159 k = 0.5595-0.0344 0.5152 ( 1160 PWs) bands (ev): -3.4542 -3.4542 0.2927 0.2927 0.6474 0.6474 0.9203 0.9203 1.1585 1.1585 1.6405 1.6405 4.7721 4.7721 4.9331 4.9331 6.2545 6.2545 11.2680 11.2680 15.1386 15.1386 16.2402 16.2402 16.7577 16.7577 k = 0.5536-0.0309 0.5249 ( 1160 PWs) bands (ev): -3.4526 -3.4526 0.2919 0.2919 0.6466 0.6466 0.9210 0.9210 1.1559 1.1559 1.6481 1.6481 4.7960 4.7960 4.9577 4.9577 6.1547 6.1547 11.3658 11.3658 15.1559 15.1559 16.1431 16.1431 16.6966 16.6966 k = 0.5476-0.0275 0.5346 ( 1156 PWs) bands (ev): -3.4510 -3.4510 0.2911 0.2911 0.6460 0.6460 0.9216 0.9216 1.1537 1.1537 1.6556 1.6556 4.8217 4.8217 4.9839 4.9839 6.0545 6.0545 11.4602 11.4602 15.1707 15.1707 16.0588 16.0588 16.6330 16.6330 k = 0.5417-0.0241 0.5443 ( 1156 PWs) bands (ev): -3.4494 -3.4494 0.2903 0.2903 0.6455 0.6455 0.9220 0.9220 1.1516 1.1516 1.6627 1.6627 4.8492 4.8492 5.0113 5.0113 5.9549 5.9549 11.5494 11.5494 15.1812 15.1812 15.9908 15.9908 16.5674 16.5674 k = 0.5357-0.0206 0.5541 ( 1150 PWs) bands (ev): -3.4479 -3.4479 0.2896 0.2896 0.6452 0.6452 0.9223 0.9223 1.1499 1.1499 1.6693 1.6693 4.8785 4.8785 5.0394 5.0394 5.8573 5.8573 11.6314 11.6314 15.1858 15.1858 15.9423 15.9423 16.5000 16.5000 k = 0.5298-0.0172 0.5638 ( 1154 PWs) bands (ev): -3.4466 -3.4466 0.2889 0.2889 0.6449 0.6449 0.9224 0.9224 1.1484 1.1484 1.6752 1.6752 4.9094 4.9094 5.0673 5.0673 5.7632 5.7632 11.7044 11.7044 15.1835 15.1835 15.9157 15.9157 16.4313 16.4313 k = 0.5238-0.0137 0.5735 ( 1154 PWs) bands (ev): -3.4453 -3.4453 0.2883 0.2883 0.6448 0.6448 0.9224 0.9224 1.1473 1.1473 1.6804 1.6804 4.9420 4.9420 5.0934 5.0934 5.6749 5.6749 11.7665 11.7665 15.1753 15.1753 15.9115 15.9115 16.3617 16.3617 k = 0.5179-0.0103 0.5832 ( 1154 PWs) bands (ev): -3.4443 -3.4443 0.2878 0.2878 0.6448 0.6448 0.9224 0.9224 1.1464 1.1464 1.6847 1.6847 4.9760 4.9760 5.1147 5.1147 5.5958 5.5958 11.8162 11.8162 15.1635 15.1635 15.9285 15.9285 16.2914 16.2914 k = 0.5119-0.0069 0.5929 ( 1154 PWs) bands (ev): -3.4436 -3.4436 0.2874 0.2874 0.6448 0.6448 0.9223 0.9223 1.1458 1.1458 1.6880 1.6880 5.0114 5.0114 5.1262 5.1262 5.5316 5.5316 11.8525 11.8525 15.1517 15.1517 15.9640 15.9640 16.2208 16.2208 k = 0.5060-0.0034 0.6027 ( 1144 PWs) bands (ev): -3.4431 -3.4431 0.2873 0.2873 0.6448 0.6448 0.9222 0.9222 1.1456 1.1456 1.6900 1.6900 5.0474 5.0474 5.1210 5.1210 5.4902 5.4902 11.8744 11.8744 15.1430 15.1430 16.0152 16.0152 16.1502 16.1502 k = 0.5000 0.0000 0.6124 ( 1144 PWs) bands (ev): -3.4429 -3.4429 0.2872 0.2872 0.6448 0.6448 0.9222 0.9222 1.1455 1.1455 1.6907 1.6907 5.0741 5.0741 5.1043 5.1043 5.4766 5.4766 11.8816 11.8816 15.1397 15.1397 16.0751 16.0751 16.0842 16.0842 k = 0.5000 0.0000 0.6124 ( 1144 PWs) bands (ev): -3.4429 -3.4429 0.2872 0.2872 0.6448 0.6448 0.9222 0.9222 1.1455 1.1455 1.6907 1.6907 5.0741 5.0741 5.1043 5.1043 5.4766 5.4766 11.8816 11.8816 15.1397 15.1397 16.0751 16.0751 16.0842 16.0842 k = 0.5000 0.0070 0.6024 ( 1144 PWs) bands (ev): -3.4428 -3.4428 0.2871 0.2871 0.6444 0.6444 0.9221 0.9221 1.1452 1.1452 1.6889 1.6889 5.0610 5.0610 5.0999 5.0999 5.5004 5.5004 11.8825 11.8825 15.1289 15.1289 16.0761 16.0761 16.0934 16.0934 k = 0.5000 0.0141 0.5925 ( 1152 PWs) bands (ev): -3.4424 -3.4424 0.2866 0.2866 0.6429 0.6429 0.9217 0.9217 1.1446 1.1446 1.6832 1.6832 5.0117 5.0117 5.1080 5.1080 5.5607 5.5607 11.8851 11.8851 15.0977 15.0977 16.0806 16.0806 16.1178 16.1178 k = 0.5000 0.0211 0.5825 ( 1154 PWs) bands (ev): -3.4418 -3.4418 0.2860 0.2860 0.6406 0.6406 0.9210 0.9210 1.1435 1.1435 1.6739 1.6739 4.9433 4.9433 5.1281 5.1281 5.6407 5.6407 11.8895 11.8895 15.0494 15.0494 16.0887 16.0887 16.1540 16.1540 k = 0.5000 0.0282 0.5725 ( 1156 PWs) bands (ev): -3.4409 -3.4409 0.2851 0.2851 0.6373 0.6373 0.9201 0.9201 1.1421 1.1421 1.6613 1.6613 4.8681 4.8681 5.1570 5.1570 5.7309 5.7309 11.8956 11.8956 14.9878 14.9878 16.1002 16.1002 16.1979 16.1979 k = 0.5000 0.0352 0.5626 ( 1156 PWs) bands (ev): -3.4399 -3.4399 0.2839 0.2839 0.6330 0.6330 0.9189 0.9189 1.1403 1.1403 1.6455 1.6455 4.7907 4.7907 5.1941 5.1941 5.8270 5.8270 11.9037 11.9037 14.9162 14.9162 16.1149 16.1149 16.2452 16.2452 k = 0.5000 0.0422 0.5526 ( 1158 PWs) bands (ev): -3.4385 -3.4385 0.2825 0.2825 0.6277 0.6277 0.9173 0.9173 1.1381 1.1381 1.6268 1.6268 4.7134 4.7134 5.2390 5.2390 5.9270 5.9270 11.9138 11.9138 14.8375 14.8375 16.1325 16.1325 16.2925 16.2925 k = 0.5000 0.0493 0.5427 ( 1156 PWs) bands (ev): -3.4370 -3.4370 0.2808 0.2808 0.6215 0.6215 0.9155 0.9155 1.1357 1.1357 1.6055 1.6055 4.6371 4.6371 5.2911 5.2911 6.0296 6.0296 11.9259 11.9259 14.7537 14.7537 16.1529 16.1529 16.3365 16.3365 k = 0.5000 0.0563 0.5327 ( 1162 PWs) bands (ev): -3.4353 -3.4353 0.2789 0.2789 0.6142 0.6142 0.9133 0.9133 1.1330 1.1330 1.5821 1.5821 4.5627 4.5627 5.3502 5.3502 6.1340 6.1340 11.9403 11.9403 14.6664 14.6664 16.1759 16.1759 16.3747 16.3747 k = 0.5000 0.0634 0.5228 ( 1162 PWs) bands (ev): -3.4333 -3.4333 0.2768 0.2768 0.6060 0.6060 0.9107 0.9107 1.1302 1.1302 1.5570 1.5570 4.4903 4.4903 5.4159 5.4159 6.2397 6.2397 11.9571 11.9571 14.5765 14.5765 16.2011 16.2011 16.4046 16.4046 k = 0.5000 0.0704 0.5128 ( 1158 PWs) bands (ev): -3.4311 -3.4311 0.2745 0.2745 0.5967 0.5967 0.9078 0.9078 1.1272 1.1272 1.5305 1.5305 4.4203 4.4203 5.4877 5.4877 6.3462 6.3462 11.9764 11.9764 14.4849 14.4849 16.2280 16.2280 16.4243 16.4243 k = 0.5000 0.0774 0.5028 ( 1160 PWs) bands (ev): -3.4288 -3.4288 0.2719 0.2719 0.5864 0.5864 0.9044 0.9044 1.1242 1.1242 1.5030 1.5030 4.3529 4.3529 5.5653 5.5653 6.4531 6.4531 11.9985 11.9985 14.3922 14.3922 16.2560 16.2560 16.4323 16.4323 k = 0.5000 0.0845 0.4929 ( 1158 PWs) bands (ev): -3.4263 -3.4263 0.2691 0.2691 0.5751 0.5751 0.9005 0.9005 1.1211 1.1211 1.4748 1.4748 4.2880 4.2880 5.6482 5.6482 6.5601 6.5601 12.0235 12.0235 14.2987 14.2987 16.2838 16.2838 16.4281 16.4281 k = 0.5000 0.0915 0.4829 ( 1158 PWs) bands (ev): -3.4236 -3.4236 0.2661 0.2661 0.5628 0.5628 0.8961 0.8961 1.1180 1.1180 1.4464 1.4464 4.2259 4.2259 5.7361 5.7361 6.6669 6.6669 12.0516 12.0516 14.2048 14.2048 16.3073 16.3073 16.4142 16.4142 k = 0.5000 0.0986 0.4730 ( 1154 PWs) bands (ev): -3.4208 -3.4208 0.2629 0.2629 0.5495 0.5495 0.8912 0.8912 1.1151 1.1151 1.4181 1.4181 4.1666 4.1666 5.8286 5.8286 6.7730 6.7730 12.0831 12.0831 14.1107 14.1107 16.3127 16.3127 16.4037 16.4037 k = 0.5000 0.1056 0.4630 ( 1158 PWs) bands (ev): -3.4178 -3.4178 0.2596 0.2596 0.5353 0.5353 0.8856 0.8856 1.1121 1.1121 1.3902 1.3902 4.1100 4.1100 5.9253 5.9253 6.8781 6.8781 12.1182 12.1182 14.0165 14.0165 16.2811 16.2811 16.4153 16.4153 k = 0.5000 0.1127 0.4531 ( 1158 PWs) bands (ev): -3.4147 -3.4147 0.2561 0.2561 0.5202 0.5202 0.8794 0.8794 1.1094 1.1094 1.3630 1.3630 4.0562 4.0562 6.0259 6.0259 6.9819 6.9819 12.1571 12.1571 13.9223 13.9223 16.2213 16.2213 16.4404 16.4404 k = 0.5000 0.1197 0.4431 ( 1156 PWs) bands (ev): -3.4115 -3.4115 0.2524 0.2524 0.5044 0.5044 0.8726 0.8726 1.1067 1.1067 1.3368 1.3368 4.0051 4.0051 6.1300 6.1300 7.0840 7.0840 12.2000 12.2000 13.8281 13.8281 16.1442 16.1442 16.4686 16.4686 k = 0.5000 0.1267 0.4331 ( 1156 PWs) bands (ev): -3.4083 -3.4083 0.2486 0.2486 0.4878 0.4878 0.8650 0.8650 1.1043 1.1043 1.3117 1.3117 3.9567 3.9567 6.2373 6.2373 7.1841 7.1841 12.2471 12.2471 13.7339 13.7339 16.0544 16.0544 16.4964 16.4964 k = 0.5000 0.1338 0.4232 ( 1156 PWs) bands (ev): -3.4050 -3.4050 0.2447 0.2447 0.4707 0.4707 0.8568 0.8568 1.1020 1.1020 1.2881 1.2881 3.9111 3.9111 6.3475 6.3475 7.2819 7.2819 12.2988 12.2988 13.6397 13.6397 15.9547 15.9547 16.5220 16.5220 k = 0.5000 0.1408 0.4132 ( 1156 PWs) bands (ev): -3.4016 -3.4016 0.2406 0.2406 0.4531 0.4531 0.8478 0.8478 1.1000 1.1000 1.2659 1.2659 3.8681 3.8681 6.4602 6.4602 7.3769 7.3769 12.3550 12.3550 13.5454 13.5454 15.8475 15.8475 16.5443 16.5443 k = 0.5000 0.1479 0.4033 ( 1162 PWs) bands (ev): -3.3982 -3.3982 0.2365 0.2365 0.4351 0.4351 0.8381 0.8381 1.0981 1.0981 1.2454 1.2454 3.8277 3.8277 6.5750 6.5750 7.4690 7.4690 12.4160 12.4160 13.4510 13.4510 15.7349 15.7349 16.5618 16.5618 k = 0.5000 0.1549 0.3933 ( 1162 PWs) bands (ev): -3.3948 -3.3948 0.2322 0.2322 0.4169 0.4169 0.8278 0.8278 1.0964 1.0964 1.2267 1.2267 3.7898 3.7898 6.6916 6.6916 7.5577 7.5577 12.4818 12.4818 13.3565 13.3565 15.6190 15.6190 16.5736 16.5736 k = 0.5000 0.1619 0.3834 ( 1162 PWs) bands (ev): -3.3914 -3.3914 0.2280 0.2280 0.3986 0.3986 0.8169 0.8169 1.0949 1.0949 1.2096 1.2096 3.7545 3.7545 6.8097 6.8097 7.6429 7.6429 12.5524 12.5524 13.2620 13.2620 15.5016 15.5016 16.5783 16.5783 k = 0.5000 0.1690 0.3734 ( 1162 PWs) bands (ev): -3.3880 -3.3880 0.2237 0.2237 0.3804 0.3804 0.8056 0.8056 1.0936 1.0936 1.1943 1.1943 3.7215 3.7215 6.9288 6.9288 7.7242 7.7242 12.6273 12.6273 13.1679 13.1679 15.3844 15.3844 16.5749 16.5749 k = 0.5000 0.1760 0.3634 ( 1158 PWs) bands (ev): -3.3847 -3.3847 0.2194 0.2194 0.3624 0.3624 0.7940 0.7940 1.0925 1.0925 1.1806 1.1806 3.6908 3.6908 7.0485 7.0485 7.8014 7.8014 12.7051 12.7051 13.0755 13.0755 15.2689 15.2689 16.5621 16.5621 k = 0.5000 0.1831 0.3535 ( 1158 PWs) bands (ev): -3.3815 -3.3815 0.2150 0.2150 0.3449 0.3449 0.7822 0.7822 1.0914 1.0914 1.1685 1.1685 3.6625 3.6625 7.1682 7.1682 7.8743 7.8743 12.7797 12.7797 12.9910 12.9910 15.1564 15.1564 16.5390 16.5390 k = 0.5000 0.1901 0.3435 ( 1160 PWs) bands (ev): -3.3783 -3.3783 0.2106 0.2106 0.3278 0.3278 0.7703 0.7703 1.0906 1.0906 1.1578 1.1578 3.6363 3.6363 7.2876 7.2876 7.9428 7.9428 12.8102 12.8102 12.9553 12.9553 15.0482 15.0482 16.5048 16.5048 k = 0.5000 0.1971 0.3336 ( 1158 PWs) bands (ev): -3.3753 -3.3753 0.2063 0.2063 0.3115 0.3115 0.7585 0.7585 1.0898 1.0898 1.1486 1.1486 3.6123 3.6123 7.4059 7.4059 8.0067 8.0067 12.7478 12.7478 13.0172 13.0172 14.9453 14.9453 16.4592 16.4592 k = 0.5000 0.2042 0.3236 ( 1158 PWs) bands (ev): -3.3724 -3.3724 0.2019 0.2019 0.2960 0.2960 0.7471 0.7471 1.0891 1.0891 1.1405 1.1405 3.5904 3.5904 7.5226 7.5226 8.0658 8.0658 12.6585 12.6585 13.1108 13.1108 14.8485 14.8485 16.4021 16.4021 k = 0.5000 0.2112 0.3137 ( 1156 PWs) bands (ev): -3.3697 -3.3697 0.1976 0.1976 0.2815 0.2815 0.7360 0.7360 1.0886 1.0886 1.1336 1.1336 3.5704 3.5704 7.6368 7.6368 8.1202 8.1202 12.5648 12.5648 13.2138 13.2138 14.7587 14.7587 16.3336 16.3336 k = 0.5000 0.2183 0.3037 ( 1160 PWs) bands (ev): -3.3671 -3.3671 0.1932 0.1932 0.2682 0.2682 0.7255 0.7255 1.0880 1.0880 1.1277 1.1277 3.5525 3.5525 7.7477 7.7477 8.1698 8.1698 12.4710 12.4710 13.3220 13.3220 14.6763 14.6763 16.2545 16.2545 k = 0.5000 0.2253 0.2937 ( 1158 PWs) bands (ev): -3.3647 -3.3647 0.1889 0.1889 0.2561 0.2561 0.7156 0.7156 1.0875 1.0875 1.1228 1.1228 3.5364 3.5364 7.8543 7.8543 8.2146 8.2146 12.3788 12.3788 13.4339 13.4339 14.6019 14.6019 16.1659 16.1659 k = 0.5000 0.2323 0.2838 ( 1162 PWs) bands (ev): -3.3625 -3.3625 0.1845 0.1845 0.2454 0.2454 0.7065 0.7065 1.0870 1.0870 1.1186 1.1186 3.5221 3.5221 7.9554 7.9554 8.2545 8.2545 12.2898 12.2898 13.5478 13.5478 14.5361 14.5361 16.0693 16.0693 k = 0.5000 0.2394 0.2738 ( 1164 PWs) bands (ev): -3.3606 -3.3606 0.1802 0.1802 0.2361 0.2361 0.6983 0.6983 1.0865 1.0865 1.1152 1.1152 3.5097 3.5097 8.0499 8.0499 8.2897 8.2897 12.2055 12.2055 13.6621 13.6621 14.4794 14.4794 15.9665 15.9665 k = 0.5000 0.2464 0.2639 ( 1166 PWs) bands (ev): -3.3588 -3.3588 0.1760 0.1760 0.2283 0.2283 0.6911 0.6911 1.0861 1.0861 1.1124 1.1124 3.4990 3.4990 8.1362 8.1362 8.3200 8.3200 12.1273 12.1273 13.7746 13.7746 14.4326 14.4326 15.8600 15.8600 k = 0.5000 0.2535 0.2539 ( 1164 PWs) bands (ev): -3.3573 -3.3573 0.1721 0.1721 0.2220 0.2220 0.6848 0.6848 1.0857 1.0857 1.1103 1.1103 3.4900 3.4900 8.2130 8.2130 8.3457 8.3457 12.0571 12.0571 13.8815 13.8815 14.3971 14.3971 15.7526 15.7526 k = 0.5000 0.2605 0.2440 ( 1164 PWs) bands (ev): -3.3561 -3.3561 0.1686 0.1686 0.2170 0.2170 0.6797 0.6797 1.0853 1.0853 1.1086 1.1086 3.4827 3.4827 8.2785 8.2785 8.3668 8.3668 11.9965 11.9965 13.9775 13.9775 14.3751 14.3751 15.6483 15.6483 k = 0.5000 0.2676 0.2340 ( 1164 PWs) bands (ev): -3.3552 -3.3552 0.1656 0.1656 0.2133 0.2133 0.6756 0.6756 1.0850 1.0850 1.1073 1.1073 3.4770 3.4770 8.3311 8.3311 8.3834 8.3834 11.9472 11.9472 14.0543 14.0543 14.3698 14.3698 15.5525 15.5525 k = 0.5000 0.2746 0.2240 ( 1166 PWs) bands (ev): -3.3545 -3.3545 0.1634 0.1634 0.2108 0.2108 0.6727 0.6727 1.0848 1.0848 1.1065 1.1065 3.4730 3.4730 8.3689 8.3689 8.3962 8.3962 11.9108 11.9108 14.1048 14.1048 14.3817 14.3817 15.4727 15.4727 k = 0.5000 0.2816 0.2141 ( 1166 PWs) bands (ev): -3.3540 -3.3540 0.1620 0.1620 0.2093 0.2093 0.6709 0.6709 1.0846 1.0846 1.1060 1.1060 3.4706 3.4706 8.3897 8.3897 8.4063 8.4063 11.8884 11.8884 14.1297 14.1297 14.4005 14.4005 15.4183 15.4183 k = 0.5000 0.2887 0.2041 ( 1170 PWs) bands (ev): -3.3539 -3.3539 0.1615 0.1615 0.2088 0.2088 0.6703 0.6703 1.0845 1.0845 1.1058 1.1058 3.4698 3.4698 8.3953 8.3953 8.4111 8.4111 11.8808 11.8808 14.1366 14.1366 14.4095 14.4095 15.3987 15.3987 k = 0.5000 0.2887 0.2041 ( 1170 PWs) bands (ev): -3.3539 -3.3539 0.1615 0.1615 0.2088 0.2088 0.6703 0.6703 1.0845 1.0845 1.1058 1.1058 3.4698 3.4698 8.3953 8.3953 8.4111 8.4111 11.8808 11.8808 14.1366 14.1366 14.4095 14.4095 15.3987 15.3987 k = 0.4965 0.2867 0.2155 ( 1166 PWs) bands (ev): -3.3540 -3.3540 0.1620 0.1620 0.2092 0.2092 0.6709 0.6709 1.0846 1.0846 1.1060 1.1060 3.4705 3.4705 8.3899 8.3899 8.4064 8.4064 11.8882 11.8882 14.1299 14.1299 14.4007 14.4007 15.4177 15.4177 k = 0.4931 0.2847 0.2268 ( 1164 PWs) bands (ev): -3.3544 -3.3544 0.1634 0.1634 0.2107 0.2107 0.6726 0.6726 1.0848 1.0848 1.1065 1.1065 3.4729 3.4729 8.3697 8.3697 8.3966 8.3966 11.9100 11.9100 14.1058 14.1058 14.3821 14.3821 15.4708 15.4708 k = 0.4896 0.2827 0.2381 ( 1164 PWs) bands (ev): -3.3551 -3.3551 0.1655 0.1655 0.2132 0.2132 0.6754 0.6754 1.0850 1.0850 1.1073 1.1073 3.4768 3.4768 8.3328 8.3328 8.3842 8.3842 11.9455 11.9455 14.0571 14.0571 14.3699 14.3699 15.5489 15.5489 k = 0.4861 0.2807 0.2495 ( 1164 PWs) bands (ev): -3.3561 -3.3561 0.1684 0.1684 0.2168 0.2168 0.6794 0.6794 1.0853 1.0853 1.1085 1.1085 3.4823 3.4823 8.2812 8.2812 8.3684 8.3684 11.9934 11.9934 13.9829 13.9829 14.3738 14.3738 15.6429 15.6429 k = 0.4826 0.2787 0.2608 ( 1164 PWs) bands (ev): -3.3573 -3.3573 0.1719 0.1719 0.2216 0.2216 0.6844 0.6844 1.0857 1.0857 1.1101 1.1101 3.4894 3.4894 8.2166 8.2166 8.3487 8.3487 12.0520 12.0520 13.8904 13.8904 14.3937 14.3937 15.7455 15.7455 k = 0.4792 0.2766 0.2722 ( 1164 PWs) bands (ev): -3.3587 -3.3587 0.1757 0.1757 0.2277 0.2277 0.6905 0.6905 1.0861 1.0861 1.1122 1.1122 3.4982 3.4982 8.1405 8.1405 8.3251 8.3251 12.1194 12.1194 13.7880 13.7880 14.4262 14.4262 15.8514 15.8514 k = 0.4757 0.2746 0.2835 ( 1164 PWs) bands (ev): -3.3604 -3.3604 0.1798 0.1798 0.2353 0.2353 0.6976 0.6976 1.0866 1.0866 1.1148 1.1148 3.5086 3.5086 8.0542 8.0542 8.2979 8.2979 12.1929 12.1929 13.6824 13.6824 14.4688 14.4688 15.9570 15.9570 k = 0.4722 0.2726 0.2948 ( 1166 PWs) bands (ev): -3.3623 -3.3623 0.1841 0.1841 0.2442 0.2442 0.7056 0.7056 1.0871 1.0871 1.1180 1.1180 3.5207 3.5207 7.9592 7.9592 8.2671 8.2671 12.2692 12.2692 13.5789 13.5789 14.5198 14.5198 16.0592 16.0592 k = 0.4688 0.2706 0.3062 ( 1162 PWs) bands (ev): -3.3644 -3.3644 0.1885 0.1885 0.2545 0.2545 0.7144 0.7144 1.0878 1.0878 1.1219 1.1219 3.5345 3.5345 7.8566 7.8566 8.2331 8.2331 12.3438 12.3438 13.4828 13.4828 14.5784 14.5784 16.1560 16.1560 k = 0.4653 0.2686 0.3175 ( 1160 PWs) bands (ev): -3.3668 -3.3668 0.1929 0.1929 0.2662 0.2662 0.7240 0.7240 1.0885 1.0885 1.1264 1.1264 3.5501 3.5501 7.7476 7.7476 8.1962 8.1962 12.4101 12.4101 13.4011 13.4011 14.6437 14.6437 16.2454 16.2454 k = 0.4618 0.2666 0.3289 ( 1158 PWs) bands (ev): -3.3693 -3.3693 0.1973 0.1973 0.2791 0.2791 0.7343 0.7343 1.0894 1.0894 1.1318 1.1318 3.5676 3.5676 7.6333 7.6333 8.1564 8.1564 12.4589 12.4589 13.3428 13.3428 14.7152 14.7152 16.3261 16.3261 k = 0.4583 0.2646 0.3402 ( 1162 PWs) bands (ev): -3.3720 -3.3720 0.2018 0.2018 0.2931 0.2931 0.7450 0.7450 1.0905 1.0905 1.1380 1.1380 3.5869 3.5869 7.5144 7.5144 8.1142 8.1142 12.4796 12.4796 13.3182 13.3182 14.7925 14.7925 16.3972 16.3972 k = 0.4549 0.2626 0.3515 ( 1160 PWs) bands (ev): -3.3749 -3.3749 0.2063 0.2063 0.3081 0.3081 0.7562 0.7562 1.0918 1.0918 1.1451 1.1451 3.6082 3.6082 7.3918 7.3918 8.0698 8.0698 12.4658 12.4658 13.3334 13.3334 14.8749 14.8749 16.4580 16.4580 k = 0.4514 0.2606 0.3629 ( 1158 PWs) bands (ev): -3.3779 -3.3779 0.2108 0.2108 0.3240 0.3240 0.7676 0.7676 1.0933 1.0933 1.1533 1.1533 3.6315 3.6315 7.2663 7.2663 8.0235 8.0235 12.4198 12.4198 13.3856 13.3856 14.9622 14.9622 16.5084 16.5084 k = 0.4479 0.2586 0.3742 ( 1155 PWs) bands (ev): -3.3810 -3.3810 0.2154 0.2154 0.3406 0.3406 0.7791 0.7791 1.0951 1.0951 1.1627 1.1627 3.6569 3.6569 7.1384 7.1384 7.9756 7.9756 12.3504 12.3504 13.4656 13.4656 15.0539 15.0539 16.5486 16.5486 k = 0.4444 0.2566 0.3856 ( 1159 PWs) bands (ev): -3.3843 -3.3843 0.2200 0.2200 0.3577 0.3577 0.7905 0.7905 1.0973 1.0973 1.1733 1.1733 3.6843 3.6843 7.0088 7.0088 7.9262 7.9262 12.2664 12.2664 13.5639 13.5639 15.1497 15.1497 16.5791 16.5791 k = 0.4410 0.2546 0.3969 ( 1159 PWs) bands (ev): -3.3876 -3.3876 0.2246 0.2246 0.3754 0.3754 0.8016 0.8016 1.0998 1.0998 1.1853 1.1853 3.7140 3.7140 6.8779 6.8779 7.8756 7.8756 12.1740 12.1740 13.6738 13.6738 15.2490 15.2490 16.6008 16.6008 k = 0.4375 0.2526 0.4082 ( 1159 PWs) bands (ev): -3.3911 -3.3911 0.2292 0.2292 0.3933 0.3933 0.8123 0.8123 1.1026 1.1026 1.1988 1.1988 3.7459 3.7459 6.7462 6.7462 7.8242 7.8242 12.0772 12.0772 13.7906 13.7906 15.3516 15.3516 16.6151 16.6151 k = 0.4340 0.2506 0.4196 ( 1157 PWs) bands (ev): -3.3946 -3.3946 0.2338 0.2338 0.4115 0.4115 0.8224 0.8224 1.1058 1.1058 1.2138 1.2138 3.7801 3.7801 6.6142 6.6142 7.7720 7.7720 11.9783 11.9783 13.9112 13.9112 15.4569 15.4569 16.6231 16.6231 k = 0.4306 0.2486 0.4309 ( 1159 PWs) bands (ev): -3.3983 -3.3983 0.2384 0.2384 0.4298 0.4298 0.8319 0.8319 1.1093 1.1093 1.2304 1.2304 3.8166 3.8166 6.4823 6.4823 7.7194 7.7194 11.8789 11.8789 14.0332 14.0332 15.5647 15.5647 16.6266 16.6266 k = 0.4271 0.2466 0.4423 ( 1157 PWs) bands (ev): -3.4020 -3.4020 0.2430 0.2430 0.4481 0.4481 0.8406 0.8406 1.1131 1.1131 1.2486 1.2486 3.8556 3.8556 6.3509 6.3509 7.6665 7.6665 11.7799 11.7799 14.1547 14.1547 15.6744 15.6744 16.6272 16.6272 k = 0.4236 0.2446 0.4536 ( 1157 PWs) bands (ev): -3.4057 -3.4057 0.2475 0.2475 0.4663 0.4663 0.8485 0.8485 1.1172 1.1172 1.2683 1.2683 3.8971 3.8971 6.2203 6.2203 7.6136 7.6136 11.6819 11.6819 14.2739 14.2739 15.7856 15.7856 16.6265 16.6265 k = 0.4201 0.2426 0.4649 ( 1159 PWs) bands (ev): -3.4095 -3.4095 0.2519 0.2519 0.4842 0.4842 0.8556 0.8556 1.1215 1.1215 1.2895 1.2895 3.9411 3.9411 6.0909 6.0909 7.5607 7.5607 11.5854 11.5854 14.3893 14.3893 15.8978 15.8978 16.6266 16.6266 k = 0.4167 0.2406 0.4763 ( 1151 PWs) bands (ev): -3.4133 -3.4133 0.2563 0.2563 0.5018 0.5018 0.8621 0.8621 1.1261 1.1261 1.3120 1.3120 3.9876 3.9876 5.9632 5.9632 7.5082 7.5082 11.4907 11.4907 14.4990 14.4990 16.0106 16.0106 16.6292 16.6292 k = 0.4132 0.2386 0.4876 ( 1153 PWs) bands (ev): -3.4172 -3.4172 0.2605 0.2605 0.5189 0.5189 0.8678 0.8678 1.1308 1.1308 1.3356 1.3356 4.0367 4.0367 5.8374 5.8374 7.4561 7.4561 11.3979 11.3979 14.6014 14.6014 16.1234 16.1234 16.6363 16.6363 k = 0.4097 0.2366 0.4990 ( 1151 PWs) bands (ev): -3.4212 -3.4212 0.2646 0.2646 0.5356 0.5356 0.8729 0.8729 1.1357 1.1357 1.3601 1.3601 4.0884 4.0884 5.7139 5.7139 7.4046 7.4046 11.3072 11.3072 14.6949 14.6949 16.2355 16.2355 16.6498 16.6498 k = 0.4062 0.2345 0.5103 ( 1151 PWs) bands (ev): -3.4251 -3.4251 0.2686 0.2686 0.5516 0.5516 0.8776 0.8776 1.1406 1.1406 1.3853 1.3853 4.1427 4.1427 5.5932 5.5932 7.3539 7.3539 11.2187 11.2187 14.7779 14.7779 16.3462 16.3462 16.6714 16.6714 k = 0.4028 0.2325 0.5217 ( 1154 PWs) bands (ev): -3.4292 -3.4292 0.2724 0.2724 0.5669 0.5669 0.8818 0.8818 1.1455 1.1455 1.4107 1.4107 4.1996 4.1996 5.4757 5.4757 7.3040 7.3040 11.1325 11.1325 14.8491 14.8491 16.4545 16.4545 16.7026 16.7026 k = 0.3993 0.2305 0.5330 ( 1150 PWs) bands (ev): -3.4333 -3.4333 0.2761 0.2761 0.5815 0.5815 0.8857 0.8857 1.1505 1.1505 1.4363 1.4363 4.2590 4.2590 5.3617 5.3617 7.2552 7.2552 11.0487 11.0487 14.9077 14.9077 16.5589 16.5589 16.7449 16.7449 k = 0.3958 0.2285 0.5443 ( 1150 PWs) bands (ev): -3.4375 -3.4375 0.2796 0.2796 0.5952 0.5952 0.8894 0.8894 1.1554 1.1554 1.4615 1.4615 4.3208 4.3208 5.2518 5.2518 7.2075 7.2075 10.9672 10.9672 14.9536 14.9536 16.6575 16.6575 16.7994 16.7994 k = 0.3924 0.2265 0.5557 ( 1150 PWs) bands (ev): -3.4418 -3.4418 0.2830 0.2830 0.6079 0.6079 0.8930 0.8930 1.1602 1.1602 1.4861 1.4861 4.3848 4.3848 5.1466 5.1466 7.1611 7.1611 10.8882 10.8882 14.9872 14.9872 16.7479 16.7479 16.8668 16.8668 k = 0.3889 0.2245 0.5670 ( 1152 PWs) bands (ev): -3.4461 -3.4461 0.2863 0.2863 0.6197 0.6197 0.8965 0.8965 1.1649 1.1649 1.5097 1.5097 4.4508 4.4508 5.0467 5.0467 7.1160 7.1160 10.8116 10.8116 15.0093 15.0093 16.8294 16.8294 16.9455 16.9455 k = 0.3854 0.2225 0.5784 ( 1145 PWs) bands (ev): -3.4506 -3.4506 0.2894 0.2894 0.6305 0.6305 0.9001 0.9001 1.1694 1.1694 1.5319 1.5319 4.5180 4.5180 4.9533 4.9533 7.0724 7.0724 10.7376 10.7376 15.0212 15.0212 16.9041 16.9041 17.0307 17.0307 k = 0.3819 0.2205 0.5897 ( 1147 PWs) bands (ev): -3.4552 -3.4552 0.2923 0.2923 0.6401 0.6401 0.9037 0.9037 1.1737 1.1737 1.5522 1.5522 4.5839 4.5839 4.8692 4.8692 7.0304 7.0304 10.6662 10.6662 15.0246 15.0246 16.9738 16.9738 17.1173 17.1173 k = 0.3785 0.2185 0.6010 ( 1145 PWs) bands (ev): -3.4600 -3.4600 0.2951 0.2951 0.6487 0.6487 0.9075 0.9075 1.1778 1.1778 1.5703 1.5703 4.6388 4.6388 4.8046 4.8046 6.9900 6.9900 10.5975 10.5975 15.0210 15.0210 17.0383 17.0383 17.2023 17.2023 k = 0.3750 0.2165 0.6124 ( 1144 PWs) bands (ev): -3.4649 -3.4649 0.2977 0.2977 0.6561 0.6561 0.9114 0.9114 1.1817 1.1817 1.5858 1.5858 4.6435 4.6435 4.7989 4.7989 6.9514 6.9514 10.5314 10.5314 15.0117 15.0117 17.0961 17.0961 17.2841 17.2841 k = 0.6250-0.0722 0.4082 ( 1144 PWs) bands (ev): -3.4649 -3.4649 0.2977 0.2977 0.6561 0.6561 0.9114 0.9114 1.1817 1.1817 1.5858 1.5858 4.6435 4.6435 4.7989 4.7989 6.9514 6.9514 10.5314 10.5314 15.0117 15.0117 17.0961 17.0961 17.2841 17.2841 k = 0.6190-0.0825 0.4082 ( 1144 PWs) bands (ev): -3.4738 -3.4738 0.3020 0.3020 0.6676 0.6676 0.9182 0.9182 1.1881 1.1881 1.6098 1.6098 4.5905 4.5905 4.8608 4.8608 6.8875 6.8875 10.4202 10.4202 14.9886 14.9886 17.1873 17.1873 17.4234 17.4234 k = 0.6131-0.0928 0.4082 ( 1144 PWs) bands (ev): -3.4830 -3.4830 0.3060 0.3060 0.6786 0.6786 0.9250 0.9250 1.1946 1.1946 1.6333 1.6333 4.5392 4.5392 4.9266 4.9266 6.8253 6.8253 10.3084 10.3084 14.9598 14.9598 17.2768 17.2768 17.5660 17.5660 k = 0.6071-0.1031 0.4082 ( 1148 PWs) bands (ev): -3.4923 -3.4923 0.3097 0.3097 0.6891 0.6891 0.9317 0.9317 1.2012 1.2012 1.6561 1.6561 4.4897 4.4897 4.9959 4.9959 6.7651 6.7651 10.1959 10.1959 14.9262 14.9262 17.3651 17.3651 17.7110 17.7110 k = 0.6012-0.1134 0.4082 ( 1152 PWs) bands (ev): -3.5018 -3.5018 0.3130 0.3130 0.6991 0.6991 0.9384 0.9384 1.2078 1.2078 1.6782 1.6782 4.4422 4.4422 5.0685 5.0685 6.7069 6.7069 10.0830 10.0830 14.8889 14.8889 17.4522 17.4522 17.8575 17.8575 k = 0.5952-0.1237 0.4082 ( 1152 PWs) bands (ev): -3.5112 -3.5112 0.3161 0.3161 0.7086 0.7086 0.9450 0.9450 1.2145 1.2145 1.6994 1.6994 4.3967 4.3967 5.1442 5.1442 6.6511 6.6511 9.9698 9.9698 14.8488 14.8488 17.5378 17.5378 18.0049 18.0049 k = 0.5893-0.1340 0.4082 ( 1152 PWs) bands (ev): -3.5206 -3.5206 0.3188 0.3188 0.7175 0.7175 0.9514 0.9514 1.2211 1.2211 1.7197 1.7197 4.3534 4.3534 5.2224 5.2224 6.5977 6.5977 9.8566 9.8566 14.8069 14.8069 17.6219 17.6219 18.1527 18.1527 k = 0.5833-0.1443 0.4082 ( 1154 PWs) bands (ev): -3.5298 -3.5298 0.3213 0.3213 0.7260 0.7260 0.9578 0.9578 1.2276 1.2276 1.7388 1.7388 4.3123 4.3123 5.3028 5.3028 6.5470 6.5470 9.7438 9.7438 14.7642 14.7642 17.7041 17.7041 18.3002 18.3002 k = 0.5774-0.1546 0.4082 ( 1154 PWs) bands (ev): -3.5387 -3.5387 0.3234 0.3234 0.7339 0.7339 0.9640 0.9640 1.2341 1.2341 1.7569 1.7569 4.2735 4.2735 5.3849 5.3849 6.4990 6.4990 9.6316 9.6316 14.7214 14.7214 17.7839 17.7839 18.4468 18.4468 k = 0.5714-0.1650 0.4082 ( 1154 PWs) bands (ev): -3.5472 -3.5472 0.3253 0.3253 0.7412 0.7412 0.9700 0.9700 1.2404 1.2404 1.7737 1.7737 4.2372 4.2372 5.4680 5.4680 6.4541 6.4541 9.5207 9.5207 14.6794 14.6794 17.8609 17.8609 18.5915 18.5915 k = 0.5655-0.1753 0.4082 ( 1150 PWs) bands (ev): -3.5554 -3.5554 0.3269 0.3269 0.7480 0.7480 0.9757 0.9757 1.2464 1.2464 1.7893 1.7893 4.2034 4.2034 5.5516 5.5516 6.4123 6.4123 9.4116 9.4116 14.6388 14.6388 17.9347 17.9347 18.7334 18.7334 k = 0.5595-0.1856 0.4082 ( 1150 PWs) bands (ev): -3.5630 -3.5630 0.3283 0.3283 0.7542 0.7542 0.9812 0.9812 1.2522 1.2522 1.8035 1.8035 4.1722 4.1722 5.6347 5.6347 6.3738 6.3738 9.3051 9.3051 14.6001 14.6001 18.0048 18.0048 18.8714 18.8714 k = 0.5536-0.1959 0.4082 ( 1152 PWs) bands (ev): -3.5701 -3.5701 0.3294 0.3294 0.7599 0.7599 0.9863 0.9863 1.2576 1.2576 1.8165 1.8165 4.1437 4.1437 5.7164 5.7164 6.3389 6.3389 9.2021 9.2021 14.5640 14.5640 18.0706 18.0706 19.0039 19.0039 k = 0.5476-0.2062 0.4082 ( 1148 PWs) bands (ev): -3.5766 -3.5766 0.3304 0.3304 0.7649 0.7649 0.9910 0.9910 1.2627 1.2627 1.8281 1.8281 4.1180 4.1180 5.7954 5.7954 6.3076 6.3076 9.1037 9.1037 14.5307 14.5307 18.1316 18.1316 19.1292 19.1292 k = 0.5417-0.2165 0.4082 ( 1148 PWs) bands (ev): -3.5824 -3.5824 0.3312 0.3312 0.7694 0.7694 0.9953 0.9953 1.2673 1.2673 1.8384 1.8384 4.0951 4.0951 5.8705 5.8705 6.2804 6.2804 9.0109 9.0109 14.5006 14.5006 18.1871 18.1871 19.2450 19.2450 k = 0.5357-0.2268 0.4082 ( 1156 PWs) bands (ev): -3.5876 -3.5876 0.3318 0.3318 0.7732 0.7732 0.9991 0.9991 1.2714 1.2714 1.8473 1.8473 4.0751 4.0751 5.9398 5.9398 6.2576 6.2576 8.9253 8.9253 14.4740 14.4740 18.2367 18.2367 19.3488 19.3488 k = 0.5298-0.2371 0.4082 ( 1156 PWs) bands (ev): -3.5920 -3.5920 0.3323 0.3323 0.7765 0.7765 1.0025 1.0025 1.2750 1.2750 1.8549 1.8549 4.0580 4.0580 6.0011 6.0011 6.2398 6.2398 8.8485 8.8485 14.4512 14.4512 18.2798 18.2798 19.4381 19.4381 k = 0.5238-0.2474 0.4082 ( 1156 PWs) bands (ev): -3.5957 -3.5957 0.3327 0.3327 0.7792 0.7792 1.0052 1.0052 1.2779 1.2779 1.8610 1.8610 4.0440 4.0440 6.0519 6.0519 6.2282 6.2282 8.7821 8.7821 14.4323 14.4323 18.3158 18.3158 19.5111 19.5111 k = 0.5179-0.2577 0.4082 ( 1160 PWs) bands (ev): -3.5985 -3.5985 0.3329 0.3329 0.7813 0.7813 1.0074 1.0074 1.2803 1.2803 1.8658 1.8658 4.0331 4.0331 6.0890 6.0890 6.2238 6.2238 8.7280 8.7280 14.4175 14.4175 18.3444 18.3444 19.5670 19.5670 k = 0.5119-0.2681 0.4082 ( 1162 PWs) bands (ev): -3.6006 -3.6006 0.3331 0.3331 0.7827 0.7827 1.0090 1.0090 1.2820 1.2820 1.8693 1.8693 4.0252 4.0252 6.1112 6.1112 6.2266 6.2266 8.6879 8.6879 14.4068 14.4068 18.3651 18.3651 19.6059 19.6059 k = 0.5060-0.2784 0.4082 ( 1162 PWs) bands (ev): -3.6018 -3.6018 0.3332 0.3332 0.7836 0.7836 1.0099 1.0099 1.2830 1.2830 1.8713 1.8713 4.0205 4.0205 6.1212 6.1212 6.2322 6.2322 8.6631 8.6631 14.4004 14.4004 18.3776 18.3776 19.6287 19.6287 k = 0.5000-0.2887 0.4082 ( 1162 PWs) bands (ev): -3.6023 -3.6023 0.3333 0.3333 0.7839 0.7839 1.0103 1.0103 1.2834 1.2834 1.8720 1.8720 4.0189 4.0189 6.1238 6.1238 6.2348 6.2348 8.6548 8.6548 14.3982 14.3982 18.3818 18.3818 19.6362 19.6362 Writing output data file CdS.save init_run : 0.24s CPU 2.25s WALL ( 1 calls) electrons : 41.69s CPU 43.20s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.04s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 41.68s CPU 43.20s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.06s CPU 0.08s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 386 calls) cegterg : 38.27s CPU 39.07s WALL ( 408 calls) Called by sum_band: Called by *egterg: h_psi : 18.62s CPU 18.93s WALL ( 6679 calls) s_psi : 0.80s CPU 0.92s WALL ( 6679 calls) g_psi : 0.03s CPU 0.05s WALL ( 5885 calls) cdiaghg : 18.24s CPU 18.54s WALL ( 6271 calls) cegterg:over : 1.06s CPU 1.14s WALL ( 5885 calls) cegterg:upda : 0.80s CPU 0.80s WALL ( 5885 calls) cegterg:last : 0.38s CPU 0.41s WALL ( 1229 calls) cdiaghg:chol : 0.89s CPU 0.93s WALL ( 6271 calls) cdiaghg:inve : 0.32s CPU 0.32s WALL ( 6271 calls) cdiaghg:para : 1.16s CPU 1.20s WALL ( 12542 calls) Called by h_psi: h_psi:vloc : 16.53s CPU 16.85s WALL ( 6679 calls) h_psi:vnl : 2.08s CPU 2.05s WALL ( 6679 calls) add_vuspsi : 1.29s CPU 1.21s WALL ( 6679 calls) General routines calbec : 0.78s CPU 0.83s WALL ( 6679 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 14.76s CPU 14.99s WALL ( 418060 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.07s CPU 0.09s WALL ( 772 calls) Parallel routines fft_scatter : 7.78s CPU 7.89s WALL ( 418083 calls) PWSCF : 0m48.98s CPU 1m18.16s WALL This run was terminated on: 16:55:27 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=