Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:14:53 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: ./Si.save/ 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 18 18 5 300 300 49 Max 19 19 6 303 303 52 Sum 649 649 199 10849 10849 1807 bravais-lattice index = 14 lattice parameter (alat) = 7.2798 a.u. unit-cell volume = 272.8022 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 176.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.279825 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) 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 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 385 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025974 k( 2) = ( 0.0086207 -0.0049772 0.0070388), wk = 0.0025974 k( 3) = ( 0.0172414 -0.0099543 0.0140775), wk = 0.0025974 k( 4) = ( 0.0258621 -0.0149315 0.0211163), wk = 0.0025974 k( 5) = ( 0.0344828 -0.0199086 0.0281551), wk = 0.0025974 k( 6) = ( 0.0431035 -0.0248858 0.0351938), wk = 0.0025974 k( 7) = ( 0.0517241 -0.0298629 0.0422326), wk = 0.0025974 k( 8) = ( 0.0603448 -0.0348401 0.0492713), wk = 0.0025974 k( 9) = ( 0.0689655 -0.0398173 0.0563101), wk = 0.0025974 k( 10) = ( 0.0775862 -0.0447944 0.0633489), wk = 0.0025974 k( 11) = ( 0.0862069 -0.0497716 0.0703876), wk = 0.0025974 k( 12) = ( 0.0948276 -0.0547487 0.0774264), wk = 0.0025974 k( 13) = ( 0.1034483 -0.0597259 0.0844652), wk = 0.0025974 k( 14) = ( 0.1120690 -0.0647030 0.0915039), wk = 0.0025974 k( 15) = ( 0.1206897 -0.0696802 0.0985427), wk = 0.0025974 k( 16) = ( 0.1293103 -0.0746574 0.1055815), wk = 0.0025974 k( 17) = ( 0.1379310 -0.0796345 0.1126202), wk = 0.0025974 k( 18) = ( 0.1465517 -0.0846117 0.1196590), wk = 0.0025974 k( 19) = ( 0.1551724 -0.0895888 0.1266977), wk = 0.0025974 k( 20) = ( 0.1637931 -0.0945660 0.1337365), wk = 0.0025974 k( 21) = ( 0.1724138 -0.0995431 0.1407753), wk = 0.0025974 k( 22) = ( 0.1810345 -0.1045203 0.1478140), wk = 0.0025974 k( 23) = ( 0.1896552 -0.1094975 0.1548528), wk = 0.0025974 k( 24) = ( 0.1982759 -0.1144746 0.1618916), wk = 0.0025974 k( 25) = ( 0.2068966 -0.1194518 0.1689303), wk = 0.0025974 k( 26) = ( 0.2155172 -0.1244289 0.1759691), wk = 0.0025974 k( 27) = ( 0.2241379 -0.1294061 0.1830079), wk = 0.0025974 k( 28) = ( 0.2327586 -0.1343833 0.1900466), wk = 0.0025974 k( 29) = ( 0.2413793 -0.1393604 0.1970854), wk = 0.0025974 k( 30) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0025974 k( 31) = ( 0.2586207 -0.1493147 0.2111629), wk = 0.0025974 k( 32) = ( 0.2672414 -0.1542919 0.2182017), wk = 0.0025974 k( 33) = ( 0.2758621 -0.1592690 0.2252404), wk = 0.0025974 k( 34) = ( 0.2844828 -0.1642462 0.2322792), wk = 0.0025974 k( 35) = ( 0.2931034 -0.1692234 0.2393180), wk = 0.0025974 k( 36) = ( 0.3017241 -0.1742005 0.2463567), wk = 0.0025974 k( 37) = ( 0.3103448 -0.1791777 0.2533955), wk = 0.0025974 k( 38) = ( 0.3189655 -0.1841548 0.2604343), wk = 0.0025974 k( 39) = ( 0.3275862 -0.1891320 0.2674730), wk = 0.0025974 k( 40) = ( 0.3362069 -0.1941091 0.2745118), wk = 0.0025974 k( 41) = ( 0.3448276 -0.1990863 0.2815505), wk = 0.0025974 k( 42) = ( 0.3534483 -0.2040635 0.2885893), wk = 0.0025974 k( 43) = ( 0.3620690 -0.2090406 0.2956281), wk = 0.0025974 k( 44) = ( 0.3706897 -0.2140178 0.3026668), wk = 0.0025974 k( 45) = ( 0.3793103 -0.2189949 0.3097056), wk = 0.0025974 k( 46) = ( 0.3879310 -0.2239721 0.3167444), wk = 0.0025974 k( 47) = ( 0.3965517 -0.2289492 0.3237831), wk = 0.0025974 k( 48) = ( 0.4051724 -0.2339264 0.3308219), wk = 0.0025974 k( 49) = ( 0.4137931 -0.2389036 0.3378607), wk = 0.0025974 k( 50) = ( 0.4224138 -0.2438807 0.3448994), wk = 0.0025974 k( 51) = ( 0.4310345 -0.2488579 0.3519382), wk = 0.0025974 k( 52) = ( 0.4396552 -0.2538350 0.3589769), wk = 0.0025974 k( 53) = ( 0.4482759 -0.2588122 0.3660157), wk = 0.0025974 k( 54) = ( 0.4568966 -0.2637893 0.3730545), wk = 0.0025974 k( 55) = ( 0.4655172 -0.2687665 0.3800932), wk = 0.0025974 k( 56) = ( 0.4741379 -0.2737437 0.3871320), wk = 0.0025974 k( 57) = ( 0.4827586 -0.2787208 0.3941708), wk = 0.0025974 k( 58) = ( 0.4913793 -0.2836980 0.4012095), wk = 0.0025974 k( 59) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0025974 k( 60) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0025974 k( 61) = ( 0.5000000 -0.2787208 0.4152871), wk = 0.0025974 k( 62) = ( 0.5000000 -0.2687665 0.4223258), wk = 0.0025974 k( 63) = ( 0.5000000 -0.2588122 0.4293646), wk = 0.0025974 k( 64) = ( 0.5000000 -0.2488579 0.4364033), wk = 0.0025974 k( 65) = ( 0.5000000 -0.2389036 0.4434421), wk = 0.0025974 k( 66) = ( 0.5000000 -0.2289492 0.4504809), wk = 0.0025974 k( 67) = ( 0.5000000 -0.2189949 0.4575196), wk = 0.0025974 k( 68) = ( 0.5000000 -0.2090406 0.4645584), wk = 0.0025974 k( 69) = ( 0.5000000 -0.1990863 0.4715972), wk = 0.0025974 k( 70) = ( 0.5000000 -0.1891320 0.4786359), wk = 0.0025974 k( 71) = ( 0.5000000 -0.1791777 0.4856747), wk = 0.0025974 k( 72) = ( 0.5000000 -0.1692233 0.4927135), wk = 0.0025974 k( 73) = ( 0.5000000 -0.1592690 0.4997522), wk = 0.0025974 k( 74) = ( 0.5000000 -0.1493147 0.5067910), wk = 0.0025974 k( 75) = ( 0.5000000 -0.1393604 0.5138297), wk = 0.0025974 k( 76) = ( 0.5000000 -0.1294061 0.5208685), wk = 0.0025974 k( 77) = ( 0.5000000 -0.1194518 0.5279073), wk = 0.0025974 k( 78) = ( 0.5000000 -0.1094975 0.5349460), wk = 0.0025974 k( 79) = ( 0.5000000 -0.0995432 0.5419848), wk = 0.0025974 k( 80) = ( 0.5000000 -0.0895888 0.5490236), wk = 0.0025974 k( 81) = ( 0.5000000 -0.0796345 0.5560623), wk = 0.0025974 k( 82) = ( 0.5000000 -0.0696802 0.5631011), wk = 0.0025974 k( 83) = ( 0.5000000 -0.0597259 0.5701399), wk = 0.0025974 k( 84) = ( 0.5000000 -0.0497716 0.5771786), wk = 0.0025974 k( 85) = ( 0.5000000 -0.0398173 0.5842174), wk = 0.0025974 k( 86) = ( 0.5000000 -0.0298629 0.5912561), wk = 0.0025974 k( 87) = ( 0.5000000 -0.0199086 0.5982949), wk = 0.0025974 k( 88) = ( 0.5000000 -0.0099543 0.6053337), wk = 0.0025974 k( 89) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0025974 k( 90) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0025974 k( 91) = ( 0.4940476 0.0103098 0.6123724), wk = 0.0025974 k( 92) = ( 0.4880952 0.0206196 0.6123724), wk = 0.0025974 k( 93) = ( 0.4821429 0.0309295 0.6123724), wk = 0.0025974 k( 94) = ( 0.4761905 0.0412393 0.6123724), wk = 0.0025974 k( 95) = ( 0.4702381 0.0515491 0.6123724), wk = 0.0025974 k( 96) = ( 0.4642857 0.0618590 0.6123724), wk = 0.0025974 k( 97) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0025974 k( 98) = ( 0.4523810 0.0824786 0.6123724), wk = 0.0025974 k( 99) = ( 0.4464286 0.0927884 0.6123724), wk = 0.0025974 k( 100) = ( 0.4404762 0.1030983 0.6123724), wk = 0.0025974 k( 101) = ( 0.4345238 0.1134081 0.6123724), wk = 0.0025974 k( 102) = ( 0.4285714 0.1237179 0.6123724), wk = 0.0025974 k( 103) = ( 0.4226190 0.1340277 0.6123724), wk = 0.0025974 k( 104) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0025974 k( 105) = ( 0.4107143 0.1546474 0.6123724), wk = 0.0025974 k( 106) = ( 0.4047619 0.1649572 0.6123724), wk = 0.0025974 k( 107) = ( 0.3988095 0.1752671 0.6123724), wk = 0.0025974 k( 108) = ( 0.3928571 0.1855769 0.6123724), wk = 0.0025974 k( 109) = ( 0.3869048 0.1958867 0.6123724), wk = 0.0025974 k( 110) = ( 0.3809524 0.2061965 0.6123724), wk = 0.0025974 k( 111) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0025974 k( 112) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0025974 k( 113) = ( 0.3689516 0.2130143 0.6024955), wk = 0.0025974 k( 114) = ( 0.3629032 0.2095223 0.5926185), wk = 0.0025974 k( 115) = ( 0.3568548 0.2060302 0.5827415), wk = 0.0025974 k( 116) = ( 0.3508064 0.2025382 0.5728645), wk = 0.0025974 k( 117) = ( 0.3447581 0.1990462 0.5629876), wk = 0.0025974 k( 118) = ( 0.3387097 0.1955541 0.5531106), wk = 0.0025974 k( 119) = ( 0.3326613 0.1920621 0.5432336), wk = 0.0025974 k( 120) = ( 0.3266129 0.1885700 0.5333566), wk = 0.0025974 k( 121) = ( 0.3205645 0.1850780 0.5234797), wk = 0.0025974 k( 122) = ( 0.3145161 0.1815860 0.5136027), wk = 0.0025974 k( 123) = ( 0.3084677 0.1780939 0.5037257), wk = 0.0025974 k( 124) = ( 0.3024193 0.1746019 0.4938487), wk = 0.0025974 k( 125) = ( 0.2963710 0.1711099 0.4839718), wk = 0.0025974 k( 126) = ( 0.2903226 0.1676178 0.4740948), wk = 0.0025974 k( 127) = ( 0.2842742 0.1641258 0.4642178), wk = 0.0025974 k( 128) = ( 0.2782258 0.1606337 0.4543408), wk = 0.0025974 k( 129) = ( 0.2721774 0.1571417 0.4444639), wk = 0.0025974 k( 130) = ( 0.2661290 0.1536497 0.4345869), wk = 0.0025974 k( 131) = ( 0.2600807 0.1501576 0.4247099), wk = 0.0025974 k( 132) = ( 0.2540323 0.1466656 0.4148329), wk = 0.0025974 k( 133) = ( 0.2479839 0.1431736 0.4049560), wk = 0.0025974 k( 134) = ( 0.2419355 0.1396815 0.3950790), wk = 0.0025974 k( 135) = ( 0.2358871 0.1361895 0.3852020), wk = 0.0025974 k( 136) = ( 0.2298387 0.1326974 0.3753250), wk = 0.0025974 k( 137) = ( 0.2237903 0.1292054 0.3654481), wk = 0.0025974 k( 138) = ( 0.2177419 0.1257134 0.3555711), wk = 0.0025974 k( 139) = ( 0.2116936 0.1222213 0.3456941), wk = 0.0025974 k( 140) = ( 0.2056452 0.1187293 0.3358171), wk = 0.0025974 k( 141) = ( 0.1995968 0.1152372 0.3259402), wk = 0.0025974 k( 142) = ( 0.1935484 0.1117452 0.3160632), wk = 0.0025974 k( 143) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0025974 k( 144) = ( 0.1814516 0.1047611 0.2963093), wk = 0.0025974 k( 145) = ( 0.1754032 0.1012691 0.2864323), wk = 0.0025974 k( 146) = ( 0.1693548 0.0977771 0.2765553), wk = 0.0025974 k( 147) = ( 0.1633064 0.0942850 0.2666783), wk = 0.0025974 k( 148) = ( 0.1572581 0.0907930 0.2568013), wk = 0.0025974 k( 149) = ( 0.1512097 0.0873009 0.2469244), wk = 0.0025974 k( 150) = ( 0.1451613 0.0838089 0.2370474), wk = 0.0025974 k( 151) = ( 0.1391129 0.0803169 0.2271704), wk = 0.0025974 k( 152) = ( 0.1330645 0.0768248 0.2172934), wk = 0.0025974 k( 153) = ( 0.1270161 0.0733328 0.2074165), wk = 0.0025974 k( 154) = ( 0.1209677 0.0698408 0.1975395), wk = 0.0025974 k( 155) = ( 0.1149194 0.0663487 0.1876625), wk = 0.0025974 k( 156) = ( 0.1088710 0.0628567 0.1777855), wk = 0.0025974 k( 157) = ( 0.1028226 0.0593646 0.1679086), wk = 0.0025974 k( 158) = ( 0.0967742 0.0558726 0.1580316), wk = 0.0025974 k( 159) = ( 0.0907258 0.0523806 0.1481546), wk = 0.0025974 k( 160) = ( 0.0846774 0.0488885 0.1382776), wk = 0.0025974 k( 161) = ( 0.0786290 0.0453965 0.1284007), wk = 0.0025974 k( 162) = ( 0.0725806 0.0419045 0.1185237), wk = 0.0025974 k( 163) = ( 0.0665323 0.0384124 0.1086467), wk = 0.0025974 k( 164) = ( 0.0604839 0.0349204 0.0987697), wk = 0.0025974 k( 165) = ( 0.0544355 0.0314283 0.0888928), wk = 0.0025974 k( 166) = ( 0.0483871 0.0279363 0.0790158), wk = 0.0025974 k( 167) = ( 0.0423387 0.0244443 0.0691388), wk = 0.0025974 k( 168) = ( 0.0362903 0.0209522 0.0592619), wk = 0.0025974 k( 169) = ( 0.0302419 0.0174602 0.0493849), wk = 0.0025974 k( 170) = ( 0.0241936 0.0139682 0.0395079), wk = 0.0025974 k( 171) = ( 0.0181452 0.0104761 0.0296309), wk = 0.0025974 k( 172) = ( 0.0120968 0.0069841 0.0197540), wk = 0.0025974 k( 173) = ( 0.0060484 0.0034920 0.0098770), wk = 0.0025974 k( 174) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025974 k( 175) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025974 k( 176) = ( 0.0100000 0.0057735 0.0040825), wk = 0.0025974 k( 177) = ( 0.0200000 0.0115470 0.0081650), wk = 0.0025974 k( 178) = ( 0.0300000 0.0173205 0.0122474), wk = 0.0025974 k( 179) = ( 0.0400000 0.0230940 0.0163299), wk = 0.0025974 k( 180) = ( 0.0500000 0.0288675 0.0204124), wk = 0.0025974 k( 181) = ( 0.0600000 0.0346410 0.0244949), wk = 0.0025974 k( 182) = ( 0.0700000 0.0404145 0.0285774), wk = 0.0025974 k( 183) = ( 0.0800000 0.0461880 0.0326599), wk = 0.0025974 k( 184) = ( 0.0900000 0.0519615 0.0367423), wk = 0.0025974 k( 185) = ( 0.1000000 0.0577350 0.0408248), wk = 0.0025974 k( 186) = ( 0.1100000 0.0635085 0.0449073), wk = 0.0025974 k( 187) = ( 0.1200000 0.0692820 0.0489898), wk = 0.0025974 k( 188) = ( 0.1300000 0.0750555 0.0530723), wk = 0.0025974 k( 189) = ( 0.1400000 0.0808290 0.0571548), wk = 0.0025974 k( 190) = ( 0.1500000 0.0866025 0.0612372), wk = 0.0025974 k( 191) = ( 0.1600000 0.0923760 0.0653197), wk = 0.0025974 k( 192) = ( 0.1700000 0.0981495 0.0694022), wk = 0.0025974 k( 193) = ( 0.1800000 0.1039230 0.0734847), wk = 0.0025974 k( 194) = ( 0.1900000 0.1096966 0.0775672), wk = 0.0025974 k( 195) = ( 0.2000000 0.1154701 0.0816497), wk = 0.0025974 k( 196) = ( 0.2100000 0.1212436 0.0857321), wk = 0.0025974 k( 197) = ( 0.2200000 0.1270171 0.0898146), wk = 0.0025974 k( 198) = ( 0.2300000 0.1327906 0.0938971), wk = 0.0025974 k( 199) = ( 0.2400000 0.1385641 0.0979796), wk = 0.0025974 k( 200) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0025974 k( 201) = ( 0.2600000 0.1501111 0.1061446), wk = 0.0025974 k( 202) = ( 0.2700000 0.1558846 0.1102270), wk = 0.0025974 k( 203) = ( 0.2800000 0.1616581 0.1143095), wk = 0.0025974 k( 204) = ( 0.2900000 0.1674316 0.1183920), wk = 0.0025974 k( 205) = ( 0.3000000 0.1732051 0.1224745), wk = 0.0025974 k( 206) = ( 0.3100000 0.1789786 0.1265570), wk = 0.0025974 k( 207) = ( 0.3200000 0.1847521 0.1306395), wk = 0.0025974 k( 208) = ( 0.3300000 0.1905256 0.1347219), wk = 0.0025974 k( 209) = ( 0.3400000 0.1962991 0.1388044), wk = 0.0025974 k( 210) = ( 0.3500000 0.2020726 0.1428869), wk = 0.0025974 k( 211) = ( 0.3600000 0.2078461 0.1469694), wk = 0.0025974 k( 212) = ( 0.3700000 0.2136196 0.1510519), wk = 0.0025974 k( 213) = ( 0.3800000 0.2193931 0.1551344), wk = 0.0025974 k( 214) = ( 0.3900000 0.2251666 0.1592168), wk = 0.0025974 k( 215) = ( 0.4000000 0.2309401 0.1632993), wk = 0.0025974 k( 216) = ( 0.4100000 0.2367136 0.1673818), wk = 0.0025974 k( 217) = ( 0.4200000 0.2424871 0.1714643), wk = 0.0025974 k( 218) = ( 0.4300000 0.2482606 0.1755468), wk = 0.0025974 k( 219) = ( 0.4400000 0.2540341 0.1796292), wk = 0.0025974 k( 220) = ( 0.4500000 0.2598076 0.1837117), wk = 0.0025974 k( 221) = ( 0.4600000 0.2655811 0.1877942), wk = 0.0025974 k( 222) = ( 0.4700000 0.2713546 0.1918767), wk = 0.0025974 k( 223) = ( 0.4800000 0.2771281 0.1959592), wk = 0.0025974 k( 224) = ( 0.4900000 0.2829016 0.2000417), wk = 0.0025974 k( 225) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025974 k( 226) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025974 k( 227) = ( 0.5034722 0.2786517 0.2097943), wk = 0.0025974 k( 228) = ( 0.5069444 0.2686283 0.2154644), wk = 0.0025974 k( 229) = ( 0.5104167 0.2586048 0.2211345), wk = 0.0025974 k( 230) = ( 0.5138889 0.2485814 0.2268046), wk = 0.0025974 k( 231) = ( 0.5173611 0.2385579 0.2324747), wk = 0.0025974 k( 232) = ( 0.5208333 0.2285345 0.2381448), wk = 0.0025974 k( 233) = ( 0.5243056 0.2185110 0.2438150), wk = 0.0025974 k( 234) = ( 0.5277778 0.2084876 0.2494851), wk = 0.0025974 k( 235) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0025974 k( 236) = ( 0.5347222 0.1884407 0.2608253), wk = 0.0025974 k( 237) = ( 0.5381944 0.1784173 0.2664954), wk = 0.0025974 k( 238) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0025974 k( 239) = ( 0.5451389 0.1583704 0.2778356), wk = 0.0025974 k( 240) = ( 0.5486111 0.1483469 0.2835058), wk = 0.0025974 k( 241) = ( 0.5520833 0.1383235 0.2891759), wk = 0.0025974 k( 242) = ( 0.5555556 0.1283001 0.2948460), wk = 0.0025974 k( 243) = ( 0.5590278 0.1182766 0.3005161), wk = 0.0025974 k( 244) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0025974 k( 245) = ( 0.5659722 0.0982297 0.3118563), wk = 0.0025974 k( 246) = ( 0.5694444 0.0882063 0.3175264), wk = 0.0025974 k( 247) = ( 0.5729167 0.0781829 0.3231966), wk = 0.0025974 k( 248) = ( 0.5763889 0.0681594 0.3288667), wk = 0.0025974 k( 249) = ( 0.5798611 0.0581360 0.3345368), wk = 0.0025974 k( 250) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0025974 k( 251) = ( 0.5868056 0.0380891 0.3458770), wk = 0.0025974 k( 252) = ( 0.5902778 0.0280656 0.3515471), wk = 0.0025974 k( 253) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0025974 k( 254) = ( 0.5972222 0.0080188 0.3628874), wk = 0.0025974 k( 255) = ( 0.6006944 -0.0020047 0.3685575), wk = 0.0025974 k( 256) = ( 0.6041667 -0.0120281 0.3742276), wk = 0.0025974 k( 257) = ( 0.6076389 -0.0220516 0.3798977), wk = 0.0025974 k( 258) = ( 0.6111111 -0.0320750 0.3855678), wk = 0.0025974 k( 259) = ( 0.6145833 -0.0420985 0.3912379), wk = 0.0025974 k( 260) = ( 0.6180556 -0.0521219 0.3969081), wk = 0.0025974 k( 261) = ( 0.6215278 -0.0621453 0.4025782), wk = 0.0025974 k( 262) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0025974 k( 263) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0025974 k( 264) = ( 0.6190476 -0.0687322 0.4179685), wk = 0.0025974 k( 265) = ( 0.6130952 -0.0652956 0.4276887), wk = 0.0025974 k( 266) = ( 0.6071429 -0.0618590 0.4374089), wk = 0.0025974 k( 267) = ( 0.6011905 -0.0584224 0.4471291), wk = 0.0025974 k( 268) = ( 0.5952381 -0.0549857 0.4568493), wk = 0.0025974 k( 269) = ( 0.5892857 -0.0515491 0.4665695), wk = 0.0025974 k( 270) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0025974 k( 271) = ( 0.5773810 -0.0446759 0.4860099), wk = 0.0025974 k( 272) = ( 0.5714286 -0.0412393 0.4957301), wk = 0.0025974 k( 273) = ( 0.5654762 -0.0378027 0.5054503), wk = 0.0025974 k( 274) = ( 0.5595238 -0.0343661 0.5151705), wk = 0.0025974 k( 275) = ( 0.5535714 -0.0309295 0.5248907), wk = 0.0025974 k( 276) = ( 0.5476190 -0.0274929 0.5346109), wk = 0.0025974 k( 277) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0025974 k( 278) = ( 0.5357143 -0.0206197 0.5540512), wk = 0.0025974 k( 279) = ( 0.5297619 -0.0171830 0.5637715), wk = 0.0025974 k( 280) = ( 0.5238095 -0.0137464 0.5734917), wk = 0.0025974 k( 281) = ( 0.5178571 -0.0103098 0.5832118), wk = 0.0025974 k( 282) = ( 0.5119048 -0.0068732 0.5929320), wk = 0.0025974 k( 283) = ( 0.5059524 -0.0034366 0.6026522), wk = 0.0025974 k( 284) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0025974 k( 285) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0025974 k( 286) = ( 0.5000000 0.0070409 0.6024152), wk = 0.0025974 k( 287) = ( 0.5000000 0.0140817 0.5924579), wk = 0.0025974 k( 288) = ( 0.5000000 0.0211226 0.5825006), wk = 0.0025974 k( 289) = ( 0.5000000 0.0281634 0.5725433), wk = 0.0025974 k( 290) = ( 0.5000000 0.0352043 0.5625861), wk = 0.0025974 k( 291) = ( 0.5000000 0.0422451 0.5526288), wk = 0.0025974 k( 292) = ( 0.5000000 0.0492860 0.5426715), wk = 0.0025974 k( 293) = ( 0.5000000 0.0563269 0.5327142), wk = 0.0025974 k( 294) = ( 0.5000000 0.0633677 0.5227570), wk = 0.0025974 k( 295) = ( 0.5000000 0.0704086 0.5127997), wk = 0.0025974 k( 296) = ( 0.5000000 0.0774494 0.5028424), wk = 0.0025974 k( 297) = ( 0.5000000 0.0844903 0.4928851), wk = 0.0025974 k( 298) = ( 0.5000000 0.0915311 0.4829279), wk = 0.0025974 k( 299) = ( 0.5000000 0.0985720 0.4729706), wk = 0.0025974 k( 300) = ( 0.5000000 0.1056128 0.4630133), wk = 0.0025974 k( 301) = ( 0.5000000 0.1126537 0.4530560), wk = 0.0025974 k( 302) = ( 0.5000000 0.1196946 0.4430987), wk = 0.0025974 k( 303) = ( 0.5000000 0.1267354 0.4331415), wk = 0.0025974 k( 304) = ( 0.5000000 0.1337763 0.4231842), wk = 0.0025974 k( 305) = ( 0.5000000 0.1408171 0.4132269), wk = 0.0025974 k( 306) = ( 0.5000000 0.1478580 0.4032697), wk = 0.0025974 k( 307) = ( 0.5000000 0.1548989 0.3933124), wk = 0.0025974 k( 308) = ( 0.5000000 0.1619397 0.3833551), wk = 0.0025974 k( 309) = ( 0.5000000 0.1689806 0.3733978), wk = 0.0025974 k( 310) = ( 0.5000000 0.1760214 0.3634406), wk = 0.0025974 k( 311) = ( 0.5000000 0.1830623 0.3534833), wk = 0.0025974 k( 312) = ( 0.5000000 0.1901031 0.3435260), wk = 0.0025974 k( 313) = ( 0.5000000 0.1971440 0.3335687), wk = 0.0025974 k( 314) = ( 0.5000000 0.2041849 0.3236114), wk = 0.0025974 k( 315) = ( 0.5000000 0.2112257 0.3136542), wk = 0.0025974 k( 316) = ( 0.5000000 0.2182666 0.3036969), wk = 0.0025974 k( 317) = ( 0.5000000 0.2253074 0.2937396), wk = 0.0025974 k( 318) = ( 0.5000000 0.2323483 0.2837824), wk = 0.0025974 k( 319) = ( 0.5000000 0.2393891 0.2738251), wk = 0.0025974 k( 320) = ( 0.5000000 0.2464300 0.2638678), wk = 0.0025974 k( 321) = ( 0.5000000 0.2534709 0.2539105), wk = 0.0025974 k( 322) = ( 0.5000000 0.2605117 0.2439532), wk = 0.0025974 k( 323) = ( 0.5000000 0.2675526 0.2339960), wk = 0.0025974 k( 324) = ( 0.5000000 0.2745934 0.2240387), wk = 0.0025974 k( 325) = ( 0.5000000 0.2816343 0.2140814), wk = 0.0025974 k( 326) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025974 k( 327) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025974 k( 328) = ( 0.4965278 0.2866704 0.2154644), wk = 0.0025974 k( 329) = ( 0.4930556 0.2846658 0.2268046), wk = 0.0025974 k( 330) = ( 0.4895833 0.2826611 0.2381448), wk = 0.0025974 k( 331) = ( 0.4861111 0.2806564 0.2494851), wk = 0.0025974 k( 332) = ( 0.4826389 0.2786517 0.2608253), wk = 0.0025974 k( 333) = ( 0.4791667 0.2766470 0.2721655), wk = 0.0025974 k( 334) = ( 0.4756944 0.2746423 0.2835058), wk = 0.0025974 k( 335) = ( 0.4722222 0.2726376 0.2948460), wk = 0.0025974 k( 336) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0025974 k( 337) = ( 0.4652778 0.2686283 0.3175264), wk = 0.0025974 k( 338) = ( 0.4618056 0.2666236 0.3288667), wk = 0.0025974 k( 339) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0025974 k( 340) = ( 0.4548611 0.2626142 0.3515471), wk = 0.0025974 k( 341) = ( 0.4513889 0.2606095 0.3628874), wk = 0.0025974 k( 342) = ( 0.4479167 0.2586048 0.3742276), wk = 0.0025974 k( 343) = ( 0.4444444 0.2566001 0.3855678), wk = 0.0025974 k( 344) = ( 0.4409722 0.2545954 0.3969081), wk = 0.0025974 k( 345) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0025974 k( 346) = ( 0.4340278 0.2505861 0.4195885), wk = 0.0025974 k( 347) = ( 0.4305556 0.2485814 0.4309287), wk = 0.0025974 k( 348) = ( 0.4270833 0.2465767 0.4422690), wk = 0.0025974 k( 349) = ( 0.4236111 0.2445720 0.4536092), wk = 0.0025974 k( 350) = ( 0.4201389 0.2425673 0.4649494), wk = 0.0025974 k( 351) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0025974 k( 352) = ( 0.4131944 0.2385579 0.4876299), wk = 0.0025974 k( 353) = ( 0.4097222 0.2365532 0.4989701), wk = 0.0025974 k( 354) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0025974 k( 355) = ( 0.4027778 0.2325439 0.5216506), wk = 0.0025974 k( 356) = ( 0.3993056 0.2305392 0.5329908), wk = 0.0025974 k( 357) = ( 0.3958333 0.2285345 0.5443311), wk = 0.0025974 k( 358) = ( 0.3923611 0.2265298 0.5556713), wk = 0.0025974 k( 359) = ( 0.3888889 0.2245251 0.5670115), wk = 0.0025974 k( 360) = ( 0.3854167 0.2225204 0.5783517), wk = 0.0025974 k( 361) = ( 0.3819444 0.2205157 0.5896920), wk = 0.0025974 k( 362) = ( 0.3784722 0.2185110 0.6010322), wk = 0.0025974 k( 363) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0025974 k( 364) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0025974 k( 365) = ( 0.6190476 -0.0824786 0.4082483), wk = 0.0025974 k( 366) = ( 0.6130952 -0.0927884 0.4082483), wk = 0.0025974 k( 367) = ( 0.6071429 -0.1030983 0.4082483), wk = 0.0025974 k( 368) = ( 0.6011905 -0.1134081 0.4082483), wk = 0.0025974 k( 369) = ( 0.5952381 -0.1237179 0.4082483), wk = 0.0025974 k( 370) = ( 0.5892857 -0.1340277 0.4082483), wk = 0.0025974 k( 371) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0025974 k( 372) = ( 0.5773810 -0.1546474 0.4082483), wk = 0.0025974 k( 373) = ( 0.5714286 -0.1649572 0.4082483), wk = 0.0025974 k( 374) = ( 0.5654762 -0.1752670 0.4082483), wk = 0.0025974 k( 375) = ( 0.5595238 -0.1855769 0.4082483), wk = 0.0025974 k( 376) = ( 0.5535714 -0.1958867 0.4082483), wk = 0.0025974 k( 377) = ( 0.5476190 -0.2061965 0.4082483), wk = 0.0025974 k( 378) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0025974 k( 379) = ( 0.5357143 -0.2268162 0.4082483), wk = 0.0025974 k( 380) = ( 0.5297619 -0.2371260 0.4082483), wk = 0.0025974 k( 381) = ( 0.5238095 -0.2474358 0.4082483), wk = 0.0025974 k( 382) = ( 0.5178571 -0.2577456 0.4082483), wk = 0.0025974 k( 383) = ( 0.5119048 -0.2680555 0.4082483), wk = 0.0025974 k( 384) = ( 0.5059524 -0.2783653 0.4082483), wk = 0.0025974 k( 385) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0025974 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025974 k( 2) = ( 0.0086207 0.0000000 0.0086207), wk = 0.0025974 k( 3) = ( 0.0172414 0.0000000 0.0172414), wk = 0.0025974 k( 4) = ( 0.0258621 0.0000000 0.0258621), wk = 0.0025974 k( 5) = ( 0.0344828 0.0000000 0.0344828), wk = 0.0025974 k( 6) = ( 0.0431035 -0.0000000 0.0431035), wk = 0.0025974 k( 7) = ( 0.0517241 0.0000000 0.0517241), wk = 0.0025974 k( 8) = ( 0.0603448 -0.0000000 0.0603448), wk = 0.0025974 k( 9) = ( 0.0689655 0.0000000 0.0689655), wk = 0.0025974 k( 10) = ( 0.0775862 0.0000000 0.0775862), wk = 0.0025974 k( 11) = ( 0.0862069 -0.0000000 0.0862069), wk = 0.0025974 k( 12) = ( 0.0948276 0.0000000 0.0948276), wk = 0.0025974 k( 13) = ( 0.1034483 0.0000000 0.1034483), wk = 0.0025974 k( 14) = ( 0.1120690 0.0000000 0.1120690), wk = 0.0025974 k( 15) = ( 0.1206897 -0.0000000 0.1206897), wk = 0.0025974 k( 16) = ( 0.1293103 0.0000000 0.1293103), wk = 0.0025974 k( 17) = ( 0.1379310 0.0000000 0.1379310), wk = 0.0025974 k( 18) = ( 0.1465517 -0.0000000 0.1465517), wk = 0.0025974 k( 19) = ( 0.1551724 0.0000000 0.1551724), wk = 0.0025974 k( 20) = ( 0.1637931 -0.0000000 0.1637931), wk = 0.0025974 k( 21) = ( 0.1724138 -0.0000000 0.1724138), wk = 0.0025974 k( 22) = ( 0.1810345 -0.0000000 0.1810345), wk = 0.0025974 k( 23) = ( 0.1896552 0.0000000 0.1896552), wk = 0.0025974 k( 24) = ( 0.1982759 0.0000000 0.1982759), wk = 0.0025974 k( 25) = ( 0.2068966 0.0000000 0.2068966), wk = 0.0025974 k( 26) = ( 0.2155172 -0.0000000 0.2155172), wk = 0.0025974 k( 27) = ( 0.2241379 -0.0000000 0.2241379), wk = 0.0025974 k( 28) = ( 0.2327586 -0.0000000 0.2327586), wk = 0.0025974 k( 29) = ( 0.2413793 -0.0000000 0.2413793), wk = 0.0025974 k( 30) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0025974 k( 31) = ( 0.2586207 0.0000000 0.2586207), wk = 0.0025974 k( 32) = ( 0.2672414 0.0000000 0.2672414), wk = 0.0025974 k( 33) = ( 0.2758621 0.0000000 0.2758621), wk = 0.0025974 k( 34) = ( 0.2844828 0.0000000 0.2844828), wk = 0.0025974 k( 35) = ( 0.2931034 0.0000000 0.2931035), wk = 0.0025974 k( 36) = ( 0.3017241 0.0000000 0.3017241), wk = 0.0025974 k( 37) = ( 0.3103448 -0.0000000 0.3103448), wk = 0.0025974 k( 38) = ( 0.3189655 -0.0000000 0.3189655), wk = 0.0025974 k( 39) = ( 0.3275862 0.0000000 0.3275862), wk = 0.0025974 k( 40) = ( 0.3362069 -0.0000000 0.3362069), wk = 0.0025974 k( 41) = ( 0.3448276 -0.0000000 0.3448276), wk = 0.0025974 k( 42) = ( 0.3534483 -0.0000000 0.3534483), wk = 0.0025974 k( 43) = ( 0.3620690 -0.0000000 0.3620690), wk = 0.0025974 k( 44) = ( 0.3706897 -0.0000000 0.3706897), wk = 0.0025974 k( 45) = ( 0.3793103 0.0000000 0.3793103), wk = 0.0025974 k( 46) = ( 0.3879310 -0.0000000 0.3879310), wk = 0.0025974 k( 47) = ( 0.3965517 0.0000000 0.3965517), wk = 0.0025974 k( 48) = ( 0.4051724 0.0000000 0.4051724), wk = 0.0025974 k( 49) = ( 0.4137931 0.0000000 0.4137931), wk = 0.0025974 k( 50) = ( 0.4224138 -0.0000000 0.4224138), wk = 0.0025974 k( 51) = ( 0.4310345 -0.0000000 0.4310345), wk = 0.0025974 k( 52) = ( 0.4396552 -0.0000000 0.4396552), wk = 0.0025974 k( 53) = ( 0.4482759 -0.0000000 0.4482759), wk = 0.0025974 k( 54) = ( 0.4568966 0.0000000 0.4568966), wk = 0.0025974 k( 55) = ( 0.4655172 -0.0000000 0.4655172), wk = 0.0025974 k( 56) = ( 0.4741379 -0.0000000 0.4741379), wk = 0.0025974 k( 57) = ( 0.4827586 -0.0000000 0.4827586), wk = 0.0025974 k( 58) = ( 0.4913793 0.0000000 0.4913793), wk = 0.0025974 k( 59) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025974 k( 60) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025974 k( 61) = ( 0.5000000 0.0086207 0.5086207), wk = 0.0025974 k( 62) = ( 0.5000000 0.0172414 0.5172414), wk = 0.0025974 k( 63) = ( 0.5000000 0.0258621 0.5258621), wk = 0.0025974 k( 64) = ( 0.5000000 0.0344828 0.5344828), wk = 0.0025974 k( 65) = ( 0.5000000 0.0431034 0.5431035), wk = 0.0025974 k( 66) = ( 0.5000000 0.0517241 0.5517241), wk = 0.0025974 k( 67) = ( 0.5000000 0.0603448 0.5603448), wk = 0.0025974 k( 68) = ( 0.5000000 0.0689655 0.5689655), wk = 0.0025974 k( 69) = ( 0.5000000 0.0775862 0.5775862), wk = 0.0025974 k( 70) = ( 0.5000000 0.0862069 0.5862069), wk = 0.0025974 k( 71) = ( 0.5000000 0.0948276 0.5948276), wk = 0.0025974 k( 72) = ( 0.5000000 0.1034483 0.6034483), wk = 0.0025974 k( 73) = ( 0.5000000 0.1120690 0.6120690), wk = 0.0025974 k( 74) = ( 0.5000000 0.1206897 0.6206897), wk = 0.0025974 k( 75) = ( 0.5000000 0.1293103 0.6293103), wk = 0.0025974 k( 76) = ( 0.5000000 0.1379310 0.6379310), wk = 0.0025974 k( 77) = ( 0.5000000 0.1465517 0.6465517), wk = 0.0025974 k( 78) = ( 0.5000000 0.1551724 0.6551724), wk = 0.0025974 k( 79) = ( 0.5000000 0.1637931 0.6637931), wk = 0.0025974 k( 80) = ( 0.5000000 0.1724138 0.6724138), wk = 0.0025974 k( 81) = ( 0.5000000 0.1810345 0.6810345), wk = 0.0025974 k( 82) = ( 0.5000000 0.1896552 0.6896552), wk = 0.0025974 k( 83) = ( 0.5000000 0.1982759 0.6982759), wk = 0.0025974 k( 84) = ( 0.5000000 0.2068966 0.7068966), wk = 0.0025974 k( 85) = ( 0.5000000 0.2155172 0.7155172), wk = 0.0025974 k( 86) = ( 0.5000000 0.2241379 0.7241379), wk = 0.0025974 k( 87) = ( 0.5000000 0.2327586 0.7327586), wk = 0.0025974 k( 88) = ( 0.5000000 0.2413793 0.7413793), wk = 0.0025974 k( 89) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025974 k( 90) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025974 k( 91) = ( 0.4940476 0.2559524 0.7500000), wk = 0.0025974 k( 92) = ( 0.4880952 0.2619048 0.7500000), wk = 0.0025974 k( 93) = ( 0.4821429 0.2678571 0.7500000), wk = 0.0025974 k( 94) = ( 0.4761905 0.2738095 0.7500000), wk = 0.0025974 k( 95) = ( 0.4702381 0.2797619 0.7500000), wk = 0.0025974 k( 96) = ( 0.4642857 0.2857143 0.7500000), wk = 0.0025974 k( 97) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0025974 k( 98) = ( 0.4523810 0.2976190 0.7500000), wk = 0.0025974 k( 99) = ( 0.4464286 0.3035714 0.7500000), wk = 0.0025974 k( 100) = ( 0.4404762 0.3095238 0.7500000), wk = 0.0025974 k( 101) = ( 0.4345238 0.3154762 0.7500000), wk = 0.0025974 k( 102) = ( 0.4285714 0.3214286 0.7500000), wk = 0.0025974 k( 103) = ( 0.4226190 0.3273810 0.7500000), wk = 0.0025974 k( 104) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0025974 k( 105) = ( 0.4107143 0.3392857 0.7500000), wk = 0.0025974 k( 106) = ( 0.4047619 0.3452381 0.7500000), wk = 0.0025974 k( 107) = ( 0.3988095 0.3511905 0.7500000), wk = 0.0025974 k( 108) = ( 0.3928571 0.3571429 0.7500000), wk = 0.0025974 k( 109) = ( 0.3869048 0.3630952 0.7500000), wk = 0.0025974 k( 110) = ( 0.3809524 0.3690476 0.7500000), wk = 0.0025974 k( 111) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0025974 k( 112) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0025974 k( 113) = ( 0.3689516 0.3689516 0.7379032), wk = 0.0025974 k( 114) = ( 0.3629032 0.3629032 0.7258065), wk = 0.0025974 k( 115) = ( 0.3568548 0.3568548 0.7137097), wk = 0.0025974 k( 116) = ( 0.3508064 0.3508064 0.7016129), wk = 0.0025974 k( 117) = ( 0.3447581 0.3447581 0.6895161), wk = 0.0025974 k( 118) = ( 0.3387097 0.3387097 0.6774193), wk = 0.0025974 k( 119) = ( 0.3326613 0.3326613 0.6653226), wk = 0.0025974 k( 120) = ( 0.3266129 0.3266129 0.6532258), wk = 0.0025974 k( 121) = ( 0.3205645 0.3205645 0.6411290), wk = 0.0025974 k( 122) = ( 0.3145161 0.3145161 0.6290323), wk = 0.0025974 k( 123) = ( 0.3084677 0.3084677 0.6169355), wk = 0.0025974 k( 124) = ( 0.3024193 0.3024194 0.6048387), wk = 0.0025974 k( 125) = ( 0.2963710 0.2963710 0.5927419), wk = 0.0025974 k( 126) = ( 0.2903226 0.2903226 0.5806452), wk = 0.0025974 k( 127) = ( 0.2842742 0.2842742 0.5685484), wk = 0.0025974 k( 128) = ( 0.2782258 0.2782258 0.5564516), wk = 0.0025974 k( 129) = ( 0.2721774 0.2721774 0.5443548), wk = 0.0025974 k( 130) = ( 0.2661290 0.2661290 0.5322581), wk = 0.0025974 k( 131) = ( 0.2600807 0.2600807 0.5201613), wk = 0.0025974 k( 132) = ( 0.2540323 0.2540323 0.5080645), wk = 0.0025974 k( 133) = ( 0.2479839 0.2479839 0.4959677), wk = 0.0025974 k( 134) = ( 0.2419355 0.2419355 0.4838710), wk = 0.0025974 k( 135) = ( 0.2358871 0.2358871 0.4717742), wk = 0.0025974 k( 136) = ( 0.2298387 0.2298387 0.4596774), wk = 0.0025974 k( 137) = ( 0.2237903 0.2237903 0.4475807), wk = 0.0025974 k( 138) = ( 0.2177419 0.2177419 0.4354839), wk = 0.0025974 k( 139) = ( 0.2116936 0.2116936 0.4233871), wk = 0.0025974 k( 140) = ( 0.2056452 0.2056452 0.4112903), wk = 0.0025974 k( 141) = ( 0.1995968 0.1995968 0.3991936), wk = 0.0025974 k( 142) = ( 0.1935484 0.1935484 0.3870968), wk = 0.0025974 k( 143) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0025974 k( 144) = ( 0.1814516 0.1814516 0.3629032), wk = 0.0025974 k( 145) = ( 0.1754032 0.1754032 0.3508064), wk = 0.0025974 k( 146) = ( 0.1693548 0.1693548 0.3387097), wk = 0.0025974 k( 147) = ( 0.1633064 0.1633064 0.3266129), wk = 0.0025974 k( 148) = ( 0.1572581 0.1572581 0.3145161), wk = 0.0025974 k( 149) = ( 0.1512097 0.1512097 0.3024194), wk = 0.0025974 k( 150) = ( 0.1451613 0.1451613 0.2903226), wk = 0.0025974 k( 151) = ( 0.1391129 0.1391129 0.2782258), wk = 0.0025974 k( 152) = ( 0.1330645 0.1330645 0.2661290), wk = 0.0025974 k( 153) = ( 0.1270161 0.1270161 0.2540323), wk = 0.0025974 k( 154) = ( 0.1209677 0.1209677 0.2419355), wk = 0.0025974 k( 155) = ( 0.1149194 0.1149194 0.2298387), wk = 0.0025974 k( 156) = ( 0.1088710 0.1088710 0.2177419), wk = 0.0025974 k( 157) = ( 0.1028226 0.1028226 0.2056452), wk = 0.0025974 k( 158) = ( 0.0967742 0.0967742 0.1935484), wk = 0.0025974 k( 159) = ( 0.0907258 0.0907258 0.1814516), wk = 0.0025974 k( 160) = ( 0.0846774 0.0846774 0.1693548), wk = 0.0025974 k( 161) = ( 0.0786290 0.0786290 0.1572581), wk = 0.0025974 k( 162) = ( 0.0725806 0.0725806 0.1451613), wk = 0.0025974 k( 163) = ( 0.0665323 0.0665323 0.1330645), wk = 0.0025974 k( 164) = ( 0.0604839 0.0604839 0.1209677), wk = 0.0025974 k( 165) = ( 0.0544355 0.0544355 0.1088710), wk = 0.0025974 k( 166) = ( 0.0483871 0.0483871 0.0967742), wk = 0.0025974 k( 167) = ( 0.0423387 0.0423387 0.0846774), wk = 0.0025974 k( 168) = ( 0.0362903 0.0362903 0.0725807), wk = 0.0025974 k( 169) = ( 0.0302419 0.0302419 0.0604839), wk = 0.0025974 k( 170) = ( 0.0241936 0.0241936 0.0483871), wk = 0.0025974 k( 171) = ( 0.0181452 0.0181452 0.0362903), wk = 0.0025974 k( 172) = ( 0.0120968 0.0120968 0.0241936), wk = 0.0025974 k( 173) = ( 0.0060484 0.0060484 0.0120968), wk = 0.0025974 k( 174) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025974 k( 175) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025974 k( 176) = ( 0.0100000 0.0100000 0.0100000), wk = 0.0025974 k( 177) = ( 0.0200000 0.0200000 0.0200000), wk = 0.0025974 k( 178) = ( 0.0300000 0.0300000 0.0300000), wk = 0.0025974 k( 179) = ( 0.0400000 0.0400000 0.0400000), wk = 0.0025974 k( 180) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0025974 k( 181) = ( 0.0600000 0.0600000 0.0600000), wk = 0.0025974 k( 182) = ( 0.0700000 0.0700000 0.0700000), wk = 0.0025974 k( 183) = ( 0.0800000 0.0800000 0.0800000), wk = 0.0025974 k( 184) = ( 0.0900000 0.0900000 0.0900000), wk = 0.0025974 k( 185) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0025974 k( 186) = ( 0.1100000 0.1100000 0.1100000), wk = 0.0025974 k( 187) = ( 0.1200000 0.1200000 0.1200000), wk = 0.0025974 k( 188) = ( 0.1300000 0.1300000 0.1300000), wk = 0.0025974 k( 189) = ( 0.1400000 0.1400000 0.1400000), wk = 0.0025974 k( 190) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0025974 k( 191) = ( 0.1600000 0.1600000 0.1600000), wk = 0.0025974 k( 192) = ( 0.1700000 0.1700000 0.1700000), wk = 0.0025974 k( 193) = ( 0.1800000 0.1800000 0.1800000), wk = 0.0025974 k( 194) = ( 0.1900000 0.1900000 0.1900000), wk = 0.0025974 k( 195) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0025974 k( 196) = ( 0.2100000 0.2100000 0.2100000), wk = 0.0025974 k( 197) = ( 0.2200000 0.2200000 0.2200000), wk = 0.0025974 k( 198) = ( 0.2300000 0.2300000 0.2300000), wk = 0.0025974 k( 199) = ( 0.2400000 0.2400000 0.2400000), wk = 0.0025974 k( 200) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0025974 k( 201) = ( 0.2600000 0.2600000 0.2600000), wk = 0.0025974 k( 202) = ( 0.2700000 0.2700000 0.2700000), wk = 0.0025974 k( 203) = ( 0.2800000 0.2800000 0.2800000), wk = 0.0025974 k( 204) = ( 0.2900000 0.2900000 0.2900000), wk = 0.0025974 k( 205) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0025974 k( 206) = ( 0.3100000 0.3100000 0.3100000), wk = 0.0025974 k( 207) = ( 0.3200000 0.3200000 0.3200000), wk = 0.0025974 k( 208) = ( 0.3300000 0.3300000 0.3300000), wk = 0.0025974 k( 209) = ( 0.3400000 0.3400000 0.3400000), wk = 0.0025974 k( 210) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0025974 k( 211) = ( 0.3600000 0.3600000 0.3600000), wk = 0.0025974 k( 212) = ( 0.3700000 0.3700000 0.3700000), wk = 0.0025974 k( 213) = ( 0.3800000 0.3800000 0.3800000), wk = 0.0025974 k( 214) = ( 0.3900000 0.3900000 0.3900000), wk = 0.0025974 k( 215) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0025974 k( 216) = ( 0.4100000 0.4100000 0.4100000), wk = 0.0025974 k( 217) = ( 0.4200000 0.4200000 0.4200000), wk = 0.0025974 k( 218) = ( 0.4300000 0.4300000 0.4300000), wk = 0.0025974 k( 219) = ( 0.4400000 0.4400000 0.4400000), wk = 0.0025974 k( 220) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0025974 k( 221) = ( 0.4600000 0.4600000 0.4600000), wk = 0.0025974 k( 222) = ( 0.4700000 0.4700000 0.4700000), wk = 0.0025974 k( 223) = ( 0.4800000 0.4800000 0.4800000), wk = 0.0025974 k( 224) = ( 0.4900000 0.4900000 0.4900000), wk = 0.0025974 k( 225) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025974 k( 226) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025974 k( 227) = ( 0.5034722 0.4930556 0.5034722), wk = 0.0025974 k( 228) = ( 0.5069444 0.4861111 0.5069444), wk = 0.0025974 k( 229) = ( 0.5104167 0.4791667 0.5104167), wk = 0.0025974 k( 230) = ( 0.5138889 0.4722222 0.5138889), wk = 0.0025974 k( 231) = ( 0.5173611 0.4652778 0.5173611), wk = 0.0025974 k( 232) = ( 0.5208333 0.4583333 0.5208333), wk = 0.0025974 k( 233) = ( 0.5243056 0.4513889 0.5243056), wk = 0.0025974 k( 234) = ( 0.5277778 0.4444444 0.5277778), wk = 0.0025974 k( 235) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0025974 k( 236) = ( 0.5347222 0.4305556 0.5347222), wk = 0.0025974 k( 237) = ( 0.5381944 0.4236111 0.5381944), wk = 0.0025974 k( 238) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0025974 k( 239) = ( 0.5451389 0.4097222 0.5451389), wk = 0.0025974 k( 240) = ( 0.5486111 0.4027778 0.5486111), wk = 0.0025974 k( 241) = ( 0.5520833 0.3958333 0.5520833), wk = 0.0025974 k( 242) = ( 0.5555556 0.3888889 0.5555556), wk = 0.0025974 k( 243) = ( 0.5590278 0.3819444 0.5590278), wk = 0.0025974 k( 244) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0025974 k( 245) = ( 0.5659722 0.3680556 0.5659722), wk = 0.0025974 k( 246) = ( 0.5694444 0.3611111 0.5694444), wk = 0.0025974 k( 247) = ( 0.5729167 0.3541667 0.5729167), wk = 0.0025974 k( 248) = ( 0.5763889 0.3472222 0.5763889), wk = 0.0025974 k( 249) = ( 0.5798611 0.3402778 0.5798611), wk = 0.0025974 k( 250) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0025974 k( 251) = ( 0.5868056 0.3263889 0.5868056), wk = 0.0025974 k( 252) = ( 0.5902778 0.3194444 0.5902778), wk = 0.0025974 k( 253) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0025974 k( 254) = ( 0.5972222 0.3055556 0.5972222), wk = 0.0025974 k( 255) = ( 0.6006944 0.2986111 0.6006944), wk = 0.0025974 k( 256) = ( 0.6041667 0.2916667 0.6041667), wk = 0.0025974 k( 257) = ( 0.6076389 0.2847222 0.6076389), wk = 0.0025974 k( 258) = ( 0.6111111 0.2777778 0.6111111), wk = 0.0025974 k( 259) = ( 0.6145833 0.2708333 0.6145833), wk = 0.0025974 k( 260) = ( 0.6180556 0.2638889 0.6180556), wk = 0.0025974 k( 261) = ( 0.6215278 0.2569444 0.6215278), wk = 0.0025974 k( 262) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0025974 k( 263) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0025974 k( 264) = ( 0.6190476 0.2500000 0.6309524), wk = 0.0025974 k( 265) = ( 0.6130952 0.2500000 0.6369048), wk = 0.0025974 k( 266) = ( 0.6071429 0.2500000 0.6428571), wk = 0.0025974 k( 267) = ( 0.6011905 0.2500000 0.6488095), wk = 0.0025974 k( 268) = ( 0.5952381 0.2500000 0.6547619), wk = 0.0025974 k( 269) = ( 0.5892857 0.2500000 0.6607143), wk = 0.0025974 k( 270) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0025974 k( 271) = ( 0.5773810 0.2500000 0.6726191), wk = 0.0025974 k( 272) = ( 0.5714286 0.2500000 0.6785714), wk = 0.0025974 k( 273) = ( 0.5654762 0.2500000 0.6845238), wk = 0.0025974 k( 274) = ( 0.5595238 0.2500000 0.6904762), wk = 0.0025974 k( 275) = ( 0.5535714 0.2500000 0.6964286), wk = 0.0025974 k( 276) = ( 0.5476190 0.2500000 0.7023810), wk = 0.0025974 k( 277) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0025974 k( 278) = ( 0.5357143 0.2500000 0.7142857), wk = 0.0025974 k( 279) = ( 0.5297619 0.2500000 0.7202381), wk = 0.0025974 k( 280) = ( 0.5238095 0.2500000 0.7261905), wk = 0.0025974 k( 281) = ( 0.5178571 0.2500000 0.7321429), wk = 0.0025974 k( 282) = ( 0.5119048 0.2500000 0.7380952), wk = 0.0025974 k( 283) = ( 0.5059524 0.2500000 0.7440476), wk = 0.0025974 k( 284) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025974 k( 285) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025974 k( 286) = ( 0.5000000 0.2560976 0.7439024), wk = 0.0025974 k( 287) = ( 0.5000000 0.2621951 0.7378049), wk = 0.0025974 k( 288) = ( 0.5000000 0.2682927 0.7317073), wk = 0.0025974 k( 289) = ( 0.5000000 0.2743902 0.7256098), wk = 0.0025974 k( 290) = ( 0.5000000 0.2804878 0.7195122), wk = 0.0025974 k( 291) = ( 0.5000000 0.2865854 0.7134146), wk = 0.0025974 k( 292) = ( 0.5000000 0.2926829 0.7073171), wk = 0.0025974 k( 293) = ( 0.5000000 0.2987805 0.7012195), wk = 0.0025974 k( 294) = ( 0.5000000 0.3048781 0.6951220), wk = 0.0025974 k( 295) = ( 0.5000000 0.3109756 0.6890244), wk = 0.0025974 k( 296) = ( 0.5000000 0.3170732 0.6829268), wk = 0.0025974 k( 297) = ( 0.5000000 0.3231707 0.6768293), wk = 0.0025974 k( 298) = ( 0.5000000 0.3292683 0.6707317), wk = 0.0025974 k( 299) = ( 0.5000000 0.3353659 0.6646342), wk = 0.0025974 k( 300) = ( 0.5000000 0.3414634 0.6585366), wk = 0.0025974 k( 301) = ( 0.5000000 0.3475610 0.6524390), wk = 0.0025974 k( 302) = ( 0.5000000 0.3536585 0.6463415), wk = 0.0025974 k( 303) = ( 0.5000000 0.3597561 0.6402439), wk = 0.0025974 k( 304) = ( 0.5000000 0.3658537 0.6341463), wk = 0.0025974 k( 305) = ( 0.5000000 0.3719512 0.6280488), wk = 0.0025974 k( 306) = ( 0.5000000 0.3780488 0.6219512), wk = 0.0025974 k( 307) = ( 0.5000000 0.3841463 0.6158537), wk = 0.0025974 k( 308) = ( 0.5000000 0.3902439 0.6097561), wk = 0.0025974 k( 309) = ( 0.5000000 0.3963415 0.6036585), wk = 0.0025974 k( 310) = ( 0.5000000 0.4024390 0.5975610), wk = 0.0025974 k( 311) = ( 0.5000000 0.4085366 0.5914634), wk = 0.0025974 k( 312) = ( 0.5000000 0.4146341 0.5853658), wk = 0.0025974 k( 313) = ( 0.5000000 0.4207317 0.5792683), wk = 0.0025974 k( 314) = ( 0.5000000 0.4268293 0.5731707), wk = 0.0025974 k( 315) = ( 0.5000000 0.4329268 0.5670732), wk = 0.0025974 k( 316) = ( 0.5000000 0.4390244 0.5609756), wk = 0.0025974 k( 317) = ( 0.5000000 0.4451220 0.5548781), wk = 0.0025974 k( 318) = ( 0.5000000 0.4512195 0.5487805), wk = 0.0025974 k( 319) = ( 0.5000000 0.4573171 0.5426829), wk = 0.0025974 k( 320) = ( 0.5000000 0.4634146 0.5365854), wk = 0.0025974 k( 321) = ( 0.5000000 0.4695122 0.5304878), wk = 0.0025974 k( 322) = ( 0.5000000 0.4756098 0.5243902), wk = 0.0025974 k( 323) = ( 0.5000000 0.4817073 0.5182927), wk = 0.0025974 k( 324) = ( 0.5000000 0.4878049 0.5121951), wk = 0.0025974 k( 325) = ( 0.5000000 0.4939024 0.5060976), wk = 0.0025974 k( 326) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025974 k( 327) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025974 k( 328) = ( 0.4965278 0.4965278 0.5069444), wk = 0.0025974 k( 329) = ( 0.4930556 0.4930556 0.5138889), wk = 0.0025974 k( 330) = ( 0.4895833 0.4895833 0.5208333), wk = 0.0025974 k( 331) = ( 0.4861111 0.4861111 0.5277778), wk = 0.0025974 k( 332) = ( 0.4826389 0.4826389 0.5347222), wk = 0.0025974 k( 333) = ( 0.4791667 0.4791667 0.5416667), wk = 0.0025974 k( 334) = ( 0.4756944 0.4756944 0.5486111), wk = 0.0025974 k( 335) = ( 0.4722222 0.4722222 0.5555556), wk = 0.0025974 k( 336) = ( 0.4687500 0.4687500 0.5625000), wk = 0.0025974 k( 337) = ( 0.4652778 0.4652778 0.5694444), wk = 0.0025974 k( 338) = ( 0.4618056 0.4618056 0.5763889), wk = 0.0025974 k( 339) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0025974 k( 340) = ( 0.4548611 0.4548611 0.5902778), wk = 0.0025974 k( 341) = ( 0.4513889 0.4513889 0.5972222), wk = 0.0025974 k( 342) = ( 0.4479167 0.4479167 0.6041667), wk = 0.0025974 k( 343) = ( 0.4444444 0.4444444 0.6111111), wk = 0.0025974 k( 344) = ( 0.4409722 0.4409722 0.6180556), wk = 0.0025974 k( 345) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0025974 k( 346) = ( 0.4340278 0.4340278 0.6319444), wk = 0.0025974 k( 347) = ( 0.4305556 0.4305556 0.6388889), wk = 0.0025974 k( 348) = ( 0.4270833 0.4270833 0.6458333), wk = 0.0025974 k( 349) = ( 0.4236111 0.4236111 0.6527778), wk = 0.0025974 k( 350) = ( 0.4201389 0.4201389 0.6597222), wk = 0.0025974 k( 351) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0025974 k( 352) = ( 0.4131944 0.4131944 0.6736111), wk = 0.0025974 k( 353) = ( 0.4097222 0.4097222 0.6805556), wk = 0.0025974 k( 354) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0025974 k( 355) = ( 0.4027778 0.4027778 0.6944444), wk = 0.0025974 k( 356) = ( 0.3993056 0.3993056 0.7013889), wk = 0.0025974 k( 357) = ( 0.3958333 0.3958333 0.7083333), wk = 0.0025974 k( 358) = ( 0.3923611 0.3923611 0.7152778), wk = 0.0025974 k( 359) = ( 0.3888889 0.3888889 0.7222222), wk = 0.0025974 k( 360) = ( 0.3854167 0.3854167 0.7291667), wk = 0.0025974 k( 361) = ( 0.3819444 0.3819444 0.7361111), wk = 0.0025974 k( 362) = ( 0.3784722 0.3784722 0.7430556), wk = 0.0025974 k( 363) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0025974 k( 364) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0025974 k( 365) = ( 0.6190476 0.2380952 0.6190476), wk = 0.0025974 k( 366) = ( 0.6130952 0.2261905 0.6130952), wk = 0.0025974 k( 367) = ( 0.6071429 0.2142857 0.6071429), wk = 0.0025974 k( 368) = ( 0.6011905 0.2023810 0.6011905), wk = 0.0025974 k( 369) = ( 0.5952381 0.1904762 0.5952381), wk = 0.0025974 k( 370) = ( 0.5892857 0.1785714 0.5892857), wk = 0.0025974 k( 371) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0025974 k( 372) = ( 0.5773810 0.1547619 0.5773810), wk = 0.0025974 k( 373) = ( 0.5714286 0.1428571 0.5714286), wk = 0.0025974 k( 374) = ( 0.5654762 0.1309524 0.5654762), wk = 0.0025974 k( 375) = ( 0.5595238 0.1190476 0.5595238), wk = 0.0025974 k( 376) = ( 0.5535714 0.1071429 0.5535714), wk = 0.0025974 k( 377) = ( 0.5476190 0.0952381 0.5476190), wk = 0.0025974 k( 378) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0025974 k( 379) = ( 0.5357143 0.0714286 0.5357143), wk = 0.0025974 k( 380) = ( 0.5297619 0.0595238 0.5297619), wk = 0.0025974 k( 381) = ( 0.5238095 0.0476191 0.5238095), wk = 0.0025974 k( 382) = ( 0.5178571 0.0357143 0.5178571), wk = 0.0025974 k( 383) = ( 0.5119048 0.0238095 0.5119048), wk = 0.0025974 k( 384) = ( 0.5059524 0.0119048 0.5059524), wk = 0.0025974 k( 385) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025974 Dense grid: 10849 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 88, 16) NL pseudopotentials 0.05 Mb ( 44, 68) Each V/rho on FFT grid 0.02 Mb ( 1024) Each G-vector array 0.00 Mb ( 303) G-vector shells 0.00 Mb ( 109) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 88, 64) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.03 Mb ( 68, 2, 16) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./Si.save/charge-density.dat Starting wfc are 16 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.8 secs Computing kpt #: 2 total cpu time spent up to now is 1.8 secs Computing kpt #: 3 total cpu time spent up to now is 1.9 secs Computing kpt #: 4 total cpu time spent up to now is 1.9 secs Computing kpt #: 5 total cpu time spent up to now is 1.9 secs Computing kpt #: 6 total cpu time spent up to now is 2.0 secs Computing kpt #: 7 total cpu time spent up to now is 2.0 secs Computing kpt #: 8 total cpu time spent up to now is 2.1 secs Computing kpt #: 9 total cpu time spent up to now is 2.1 secs Computing kpt #: 10 total cpu time spent up to now is 2.2 secs Computing kpt #: 11 total cpu time spent up to now is 2.2 secs Computing kpt #: 12 total cpu time spent up to now is 2.3 secs Computing kpt #: 13 total cpu time spent up to now is 2.3 secs Computing kpt #: 14 total cpu time spent up to now is 2.4 secs Computing kpt #: 15 total cpu time spent up to now is 2.4 secs Computing kpt #: 16 total cpu time spent up to now is 2.5 secs Computing kpt #: 17 total cpu time spent up to now is 2.5 secs Computing kpt #: 18 total cpu time spent up to now is 2.6 secs Computing kpt #: 19 total cpu time spent up to now is 2.6 secs Computing kpt #: 20 total cpu time spent up to now is 2.7 secs Computing kpt #: 21 total cpu time spent up to now is 2.7 secs Computing kpt #: 22 total cpu time spent up to now is 2.8 secs Computing kpt #: 23 total cpu time spent up to now is 2.8 secs Computing kpt #: 24 total cpu time spent up to now is 2.9 secs Computing kpt #: 25 total cpu time spent up to now is 3.0 secs Computing kpt #: 26 total cpu time spent up to now is 3.0 secs Computing kpt #: 27 total cpu time spent up to now is 3.1 secs Computing kpt #: 28 total cpu time spent up to now is 3.1 secs Computing kpt #: 29 total cpu time spent up to now is 3.1 secs Computing kpt #: 30 total cpu time spent up to now is 3.2 secs Computing kpt #: 31 total cpu time spent up to now is 3.2 secs Computing kpt #: 32 total cpu time spent up to now is 3.3 secs Computing kpt #: 33 total cpu time spent up to now is 3.3 secs Computing kpt #: 34 total cpu time spent up to now is 3.4 secs Computing kpt #: 35 total cpu time spent up to now is 3.4 secs Computing kpt #: 36 total cpu time spent up to now is 3.5 secs Computing kpt #: 37 total cpu time spent up to now is 3.5 secs Computing kpt #: 38 total cpu time spent up to now is 3.6 secs Computing kpt #: 39 total cpu time spent up to now is 3.6 secs Computing kpt #: 40 total cpu time spent up to now is 3.6 secs Computing kpt #: 41 total cpu time spent up to now is 3.7 secs Computing kpt #: 42 total cpu time spent up to now is 3.7 secs Computing kpt #: 43 total cpu time spent up to now is 3.8 secs Computing kpt #: 44 total cpu time spent up to now is 3.8 secs Computing kpt #: 45 total cpu time spent up to now is 3.9 secs Computing kpt #: 46 total cpu time spent up to now is 3.9 secs Computing kpt #: 47 total cpu time spent up to now is 4.0 secs Computing kpt #: 48 total cpu time spent up to now is 4.0 secs Computing kpt #: 49 total cpu time spent up to now is 4.1 secs Computing kpt #: 50 total cpu time spent up to now is 4.1 secs Computing kpt #: 51 total cpu time spent up to now is 4.2 secs Computing kpt #: 52 total cpu time spent up to now is 4.2 secs Computing kpt #: 53 total cpu time spent up to now is 4.3 secs Computing kpt #: 54 total cpu time spent up to now is 4.3 secs Computing kpt #: 55 total cpu time spent up to now is 4.4 secs Computing kpt #: 56 total cpu time spent up to now is 4.5 secs Computing kpt #: 57 total cpu time spent up to now is 4.5 secs Computing kpt #: 58 total cpu time spent up to now is 4.6 secs Computing kpt #: 59 total cpu time spent up to now is 4.6 secs Computing kpt #: 60 total cpu time spent up to now is 4.7 secs Computing kpt #: 61 total cpu time spent up to now is 4.9 secs Computing kpt #: 62 total cpu time spent up to now is 4.9 secs Computing kpt #: 63 total cpu time spent up to now is 5.0 secs Computing kpt #: 64 total cpu time spent up to now is 5.1 secs Computing kpt #: 65 total cpu time spent up to now is 5.1 secs Computing kpt #: 66 total cpu time spent up to now is 5.2 secs Computing kpt #: 67 total cpu time spent up to now is 5.3 secs Computing kpt #: 68 total cpu time spent up to now is 5.3 secs Computing kpt #: 69 total cpu time spent up to now is 5.4 secs Computing kpt #: 70 total cpu time spent up to now is 5.5 secs Computing kpt #: 71 total cpu time spent up to now is 5.5 secs Computing kpt #: 72 total cpu time spent up to now is 5.6 secs Computing kpt #: 73 total cpu time spent up to now is 5.6 secs Computing kpt #: 74 total cpu time spent up to now is 5.7 secs Computing kpt #: 75 total cpu time spent up to now is 5.7 secs Computing kpt #: 76 total cpu time spent up to now is 5.8 secs Computing kpt #: 77 total cpu time spent up to now is 5.9 secs Computing kpt #: 78 total cpu time spent up to now is 5.9 secs Computing kpt #: 79 total cpu time spent up to now is 6.0 secs Computing kpt #: 80 total cpu time spent up to now is 6.0 secs Computing kpt #: 81 total cpu time spent up to now is 6.1 secs Computing kpt #: 82 total cpu time spent up to now is 6.1 secs Computing kpt #: 83 total cpu time spent up to now is 6.2 secs Computing kpt #: 84 total cpu time spent up to now is 6.2 secs Computing kpt #: 85 total cpu time spent up to now is 6.3 secs Computing kpt #: 86 total cpu time spent up to now is 6.3 secs Computing kpt #: 87 total cpu time spent up to now is 6.4 secs Computing kpt #: 88 total cpu time spent up to now is 6.4 secs Computing kpt #: 89 total cpu time spent up to now is 6.5 secs Computing kpt #: 90 total cpu time spent up to now is 6.5 secs Computing kpt #: 91 total cpu time spent up to now is 6.6 secs Computing kpt #: 92 total cpu time spent up to now is 6.6 secs Computing kpt #: 93 total cpu time spent up to now is 6.7 secs Computing kpt #: 94 total cpu time spent up to now is 6.7 secs Computing kpt #: 95 total cpu time spent up to now is 6.8 secs Computing kpt #: 96 total cpu time spent up to now is 6.8 secs Computing kpt #: 97 total cpu time spent up to now is 6.9 secs Computing kpt #: 98 total cpu time spent up to now is 7.0 secs Computing kpt #: 99 total cpu time spent up to now is 7.0 secs Computing kpt #: 100 total cpu time spent up to now is 7.1 secs Computing kpt #: 101 total cpu time spent up to now is 7.1 secs Computing kpt #: 102 total cpu time spent up to now is 7.2 secs Computing kpt #: 103 total cpu time spent up to now is 7.2 secs Computing kpt #: 104 total cpu time spent up to now is 7.3 secs Computing kpt #: 105 total cpu time spent up to now is 7.4 secs Computing kpt #: 106 total cpu time spent up to now is 7.4 secs Computing kpt #: 107 total cpu time spent up to now is 7.5 secs Computing kpt #: 108 total cpu time spent up to now is 7.5 secs Computing kpt #: 109 total cpu time spent up to now is 7.6 secs Computing kpt #: 110 total cpu time spent up to now is 7.7 secs Computing kpt #: 111 total cpu time spent up to now is 7.8 secs Computing kpt #: 112 total cpu time spent up to now is 7.8 secs Computing kpt #: 113 total cpu time spent up to now is 7.9 secs Computing kpt #: 114 total cpu time spent up to now is 8.0 secs Computing kpt #: 115 total cpu time spent up to now is 8.0 secs Computing kpt #: 116 total cpu time spent up to now is 8.1 secs Computing kpt #: 117 total cpu time spent up to now is 8.2 secs Computing kpt #: 118 total cpu time spent up to now is 8.2 secs Computing kpt #: 119 total cpu time spent up to now is 8.3 secs Computing kpt #: 120 total cpu time spent up to now is 8.4 secs Computing kpt #: 121 total cpu time spent up to now is 8.4 secs Computing kpt #: 122 total cpu time spent up to now is 8.5 secs Computing kpt #: 123 total cpu time spent up to now is 8.6 secs Computing kpt #: 124 total cpu time spent up to now is 8.6 secs Computing kpt #: 125 total cpu time spent up to now is 8.7 secs Computing kpt #: 126 total cpu time spent up to now is 8.8 secs Computing kpt #: 127 total cpu time spent up to now is 8.8 secs Computing kpt #: 128 total cpu time spent up to now is 8.9 secs Computing kpt #: 129 total cpu time spent up to now is 8.9 secs Computing kpt #: 130 total cpu time spent up to now is 9.0 secs Computing kpt #: 131 total cpu time spent up to now is 9.0 secs Computing kpt #: 132 total cpu time spent up to now is 9.1 secs Computing kpt #: 133 total cpu time spent up to now is 9.1 secs Computing kpt #: 134 total cpu time spent up to now is 9.2 secs Computing kpt #: 135 total cpu time spent up to now is 9.3 secs Computing kpt #: 136 total cpu time spent up to now is 9.3 secs Computing kpt #: 137 total cpu time spent up to now is 9.4 secs Computing kpt #: 138 total cpu time spent up to now is 9.4 secs Computing kpt #: 139 total cpu time spent up to now is 9.5 secs Computing kpt #: 140 total cpu time spent up to now is 9.5 secs Computing kpt #: 141 total cpu time spent up to now is 9.6 secs Computing kpt #: 142 total cpu time spent up to now is 9.6 secs Computing kpt #: 143 total cpu time spent up to now is 9.7 secs Computing kpt #: 144 total cpu time spent up to now is 9.7 secs Computing kpt #: 145 total cpu time spent up to now is 9.8 secs Computing kpt #: 146 total cpu time spent up to now is 9.8 secs Computing kpt #: 147 total cpu time spent up to now is 9.9 secs Computing kpt #: 148 total cpu time spent up to now is 9.9 secs Computing kpt #: 149 total cpu time spent up to now is 10.0 secs Computing kpt #: 150 total cpu time spent up to now is 10.0 secs Computing kpt #: 151 total cpu time spent up to now is 10.1 secs Computing kpt #: 152 total cpu time spent up to now is 10.1 secs Computing kpt #: 153 total cpu time spent up to now is 10.2 secs Computing kpt #: 154 total cpu time spent up to now is 10.2 secs Computing kpt #: 155 total cpu time spent up to now is 10.3 secs Computing kpt #: 156 total cpu time spent up to now is 10.4 secs Computing kpt #: 157 total cpu time spent up to now is 10.4 secs Computing kpt #: 158 total cpu time spent up to now is 10.5 secs Computing kpt #: 159 total cpu time spent up to now is 10.5 secs Computing kpt #: 160 total cpu time spent up to now is 10.6 secs Computing kpt #: 161 total cpu time spent up to now is 10.6 secs Computing kpt #: 162 total cpu time spent up to now is 10.7 secs Computing kpt #: 163 total cpu time spent up to now is 10.7 secs Computing kpt #: 164 total cpu time spent up to now is 10.8 secs Computing kpt #: 165 total cpu time spent up to now is 10.8 secs Computing kpt #: 166 total cpu time spent up to now is 10.8 secs Computing kpt #: 167 total cpu time spent up to now is 10.9 secs Computing kpt #: 168 total cpu time spent up to now is 10.9 secs Computing kpt #: 169 total cpu time spent up to now is 11.0 secs Computing kpt #: 170 total cpu time spent up to now is 11.0 secs Computing kpt #: 171 total cpu time spent up to now is 11.0 secs Computing kpt #: 172 total cpu time spent up to now is 11.1 secs Computing kpt #: 173 total cpu time spent up to now is 11.1 secs Computing kpt #: 174 total cpu time spent up to now is 11.2 secs Computing kpt #: 175 total cpu time spent up to now is 11.2 secs Computing kpt #: 176 total cpu time spent up to now is 11.2 secs Computing kpt #: 177 total cpu time spent up to now is 11.3 secs Computing kpt #: 178 total cpu time spent up to now is 11.3 secs Computing kpt #: 179 total cpu time spent up to now is 11.4 secs Computing kpt #: 180 total cpu time spent up to now is 11.4 secs Computing kpt #: 181 total cpu time spent up to now is 11.4 secs Computing kpt #: 182 total cpu time spent up to now is 11.5 secs Computing kpt #: 183 total cpu time spent up to now is 11.5 secs Computing kpt #: 184 total cpu time spent up to now is 11.6 secs Computing kpt #: 185 total cpu time spent up to now is 11.6 secs Computing kpt #: 186 total cpu time spent up to now is 11.6 secs Computing kpt #: 187 total cpu time spent up to now is 11.7 secs Computing kpt #: 188 total cpu time spent up to now is 11.7 secs Computing kpt #: 189 total cpu time spent up to now is 11.8 secs Computing kpt #: 190 total cpu time spent up to now is 11.8 secs Computing kpt #: 191 total cpu time spent up to now is 11.9 secs Computing kpt #: 192 total cpu time spent up to now is 11.9 secs Computing kpt #: 193 total cpu time spent up to now is 12.0 secs Computing kpt #: 194 total cpu time spent up to now is 12.0 secs Computing kpt #: 195 total cpu time spent up to now is 12.1 secs Computing kpt #: 196 total cpu time spent up to now is 12.1 secs Computing kpt #: 197 total cpu time spent up to now is 12.2 secs Computing kpt #: 198 total cpu time spent up to now is 12.2 secs Computing kpt #: 199 total cpu time spent up to now is 12.3 secs Computing kpt #: 200 total cpu time spent up to now is 12.3 secs Computing kpt #: 201 total cpu time spent up to now is 12.4 secs Computing kpt #: 202 total cpu time spent up to now is 12.4 secs Computing kpt #: 203 total cpu time spent up to now is 12.5 secs Computing kpt #: 204 total cpu time spent up to now is 12.6 secs Computing kpt #: 205 total cpu time spent up to now is 12.7 secs Computing kpt #: 206 total cpu time spent up to now is 12.7 secs Computing kpt #: 207 total cpu time spent up to now is 12.8 secs Computing kpt #: 208 total cpu time spent up to now is 12.8 secs Computing kpt #: 209 total cpu time spent up to now is 12.9 secs Computing kpt #: 210 total cpu time spent up to now is 13.0 secs Computing kpt #: 211 total cpu time spent up to now is 13.0 secs Computing kpt #: 212 total cpu time spent up to now is 13.1 secs Computing kpt #: 213 total cpu time spent up to now is 13.1 secs Computing kpt #: 214 total cpu time spent up to now is 13.2 secs Computing kpt #: 215 total cpu time spent up to now is 13.2 secs Computing kpt #: 216 total cpu time spent up to now is 13.3 secs Computing kpt #: 217 total cpu time spent up to now is 13.4 secs Computing kpt #: 218 total cpu time spent up to now is 13.4 secs Computing kpt #: 219 total cpu time spent up to now is 13.5 secs Computing kpt #: 220 total cpu time spent up to now is 13.5 secs Computing kpt #: 221 total cpu time spent up to now is 13.6 secs Computing kpt #: 222 total cpu time spent up to now is 13.6 secs Computing kpt #: 223 total cpu time spent up to now is 13.7 secs Computing kpt #: 224 total cpu time spent up to now is 13.7 secs Computing kpt #: 225 total cpu time spent up to now is 13.8 secs Computing kpt #: 226 total cpu time spent up to now is 13.8 secs Computing kpt #: 227 total cpu time spent up to now is 13.9 secs Computing kpt #: 228 total cpu time spent up to now is 13.9 secs Computing kpt #: 229 total cpu time spent up to now is 14.0 secs Computing kpt #: 230 total cpu time spent up to now is 14.0 secs Computing kpt #: 231 total cpu time spent up to now is 14.1 secs Computing kpt #: 232 total cpu time spent up to now is 14.1 secs Computing kpt #: 233 total cpu time spent up to now is 14.2 secs Computing kpt #: 234 total cpu time spent up to now is 14.2 secs Computing kpt #: 235 total cpu time spent up to now is 14.3 secs Computing kpt #: 236 total cpu time spent up to now is 14.4 secs Computing kpt #: 237 total cpu time spent up to now is 14.4 secs Computing kpt #: 238 total cpu time spent up to now is 14.5 secs Computing kpt #: 239 total cpu time spent up to now is 14.6 secs Computing kpt #: 240 total cpu time spent up to now is 14.6 secs Computing kpt #: 241 total cpu time spent up to now is 14.7 secs Computing kpt #: 242 total cpu time spent up to now is 14.8 secs Computing kpt #: 243 total cpu time spent up to now is 14.8 secs Computing kpt #: 244 total cpu time spent up to now is 14.9 secs Computing kpt #: 245 total cpu time spent up to now is 14.9 secs Computing kpt #: 246 total cpu time spent up to now is 15.0 secs Computing kpt #: 247 total cpu time spent up to now is 15.1 secs Computing kpt #: 248 total cpu time spent up to now is 15.1 secs Computing kpt #: 249 total cpu time spent up to now is 15.2 secs Computing kpt #: 250 total cpu time spent up to now is 15.2 secs Computing kpt #: 251 total cpu time spent up to now is 15.3 secs Computing kpt #: 252 total cpu time spent up to now is 15.4 secs Computing kpt #: 253 total cpu time spent up to now is 15.4 secs Computing kpt #: 254 total cpu time spent up to now is 15.5 secs Computing kpt #: 255 total cpu time spent up to now is 15.5 secs Computing kpt #: 256 total cpu time spent up to now is 15.7 secs Computing kpt #: 257 total cpu time spent up to now is 15.7 secs Computing kpt #: 258 total cpu time spent up to now is 15.8 secs Computing kpt #: 259 total cpu time spent up to now is 15.9 secs Computing kpt #: 260 total cpu time spent up to now is 15.9 secs Computing kpt #: 261 total cpu time spent up to now is 16.0 secs Computing kpt #: 262 total cpu time spent up to now is 16.1 secs Computing kpt #: 263 total cpu time spent up to now is 16.1 secs Computing kpt #: 264 total cpu time spent up to now is 16.2 secs Computing kpt #: 265 total cpu time spent up to now is 16.3 secs Computing kpt #: 266 total cpu time spent up to now is 16.3 secs Computing kpt #: 267 total cpu time spent up to now is 16.4 secs Computing kpt #: 268 total cpu time spent up to now is 16.5 secs Computing kpt #: 269 total cpu time spent up to now is 16.5 secs Computing kpt #: 270 total cpu time spent up to now is 16.6 secs Computing kpt #: 271 total cpu time spent up to now is 16.7 secs Computing kpt #: 272 total cpu time spent up to now is 16.7 secs Computing kpt #: 273 total cpu time spent up to now is 16.8 secs Computing kpt #: 274 total cpu time spent up to now is 16.8 secs Computing kpt #: 275 total cpu time spent up to now is 16.9 secs Computing kpt #: 276 total cpu time spent up to now is 16.9 secs Computing kpt #: 277 total cpu time spent up to now is 17.0 secs Computing kpt #: 278 total cpu time spent up to now is 17.0 secs Computing kpt #: 279 total cpu time spent up to now is 17.1 secs Computing kpt #: 280 total cpu time spent up to now is 17.1 secs Computing kpt #: 281 total cpu time spent up to now is 17.2 secs Computing kpt #: 282 total cpu time spent up to now is 17.3 secs Computing kpt #: 283 total cpu time spent up to now is 17.3 secs Computing kpt #: 284 total cpu time spent up to now is 17.4 secs Computing kpt #: 285 total cpu time spent up to now is 17.4 secs Computing kpt #: 286 total cpu time spent up to now is 17.5 secs Computing kpt #: 287 total cpu time spent up to now is 17.5 secs Computing kpt #: 288 total cpu time spent up to now is 17.6 secs Computing kpt #: 289 total cpu time spent up to now is 17.6 secs Computing kpt #: 290 total cpu time spent up to now is 17.7 secs Computing kpt #: 291 total cpu time spent up to now is 17.7 secs Computing kpt #: 292 total cpu time spent up to now is 17.8 secs Computing kpt #: 293 total cpu time spent up to now is 17.8 secs Computing kpt #: 294 total cpu time spent up to now is 17.9 secs Computing kpt #: 295 total cpu time spent up to now is 18.0 secs Computing kpt #: 296 total cpu time spent up to now is 18.0 secs Computing kpt #: 297 total cpu time spent up to now is 18.1 secs Computing kpt #: 298 total cpu time spent up to now is 18.1 secs Computing kpt #: 299 total cpu time spent up to now is 18.2 secs Computing kpt #: 300 total cpu time spent up to now is 18.3 secs Computing kpt #: 301 total cpu time spent up to now is 18.3 secs Computing kpt #: 302 total cpu time spent up to now is 18.4 secs Computing kpt #: 303 total cpu time spent up to now is 18.5 secs Computing kpt #: 304 total cpu time spent up to now is 18.6 secs Computing kpt #: 305 total cpu time spent up to now is 18.6 secs Computing kpt #: 306 total cpu time spent up to now is 18.7 secs Computing kpt #: 307 total cpu time spent up to now is 18.8 secs Computing kpt #: 308 total cpu time spent up to now is 18.8 secs Computing kpt #: 309 total cpu time spent up to now is 18.9 secs Computing kpt #: 310 total cpu time spent up to now is 19.0 secs Computing kpt #: 311 total cpu time spent up to now is 19.1 secs Computing kpt #: 312 total cpu time spent up to now is 19.1 secs Computing kpt #: 313 total cpu time spent up to now is 19.2 secs Computing kpt #: 314 total cpu time spent up to now is 19.2 secs Computing kpt #: 315 total cpu time spent up to now is 19.3 secs Computing kpt #: 316 total cpu time spent up to now is 19.4 secs Computing kpt #: 317 total cpu time spent up to now is 19.4 secs Computing kpt #: 318 total cpu time spent up to now is 19.5 secs Computing kpt #: 319 total cpu time spent up to now is 19.5 secs Computing kpt #: 320 total cpu time spent up to now is 19.6 secs Computing kpt #: 321 total cpu time spent up to now is 19.6 secs Computing kpt #: 322 total cpu time spent up to now is 19.7 secs Computing kpt #: 323 total cpu time spent up to now is 19.8 secs Computing kpt #: 324 total cpu time spent up to now is 19.8 secs Computing kpt #: 325 total cpu time spent up to now is 19.9 secs Computing kpt #: 326 total cpu time spent up to now is 19.9 secs Computing kpt #: 327 total cpu time spent up to now is 20.0 secs Computing kpt #: 328 total cpu time spent up to now is 20.0 secs Computing kpt #: 329 total cpu time spent up to now is 20.1 secs Computing kpt #: 330 total cpu time spent up to now is 20.1 secs Computing kpt #: 331 total cpu time spent up to now is 20.2 secs Computing kpt #: 332 total cpu time spent up to now is 20.2 secs Computing kpt #: 333 total cpu time spent up to now is 20.3 secs Computing kpt #: 334 total cpu time spent up to now is 20.3 secs Computing kpt #: 335 total cpu time spent up to now is 20.4 secs Computing kpt #: 336 total cpu time spent up to now is 20.5 secs Computing kpt #: 337 total cpu time spent up to now is 20.5 secs Computing kpt #: 338 total cpu time spent up to now is 20.6 secs Computing kpt #: 339 total cpu time spent up to now is 20.6 secs Computing kpt #: 340 total cpu time spent up to now is 20.7 secs Computing kpt #: 341 total cpu time spent up to now is 20.8 secs Computing kpt #: 342 total cpu time spent up to now is 20.8 secs Computing kpt #: 343 total cpu time spent up to now is 20.9 secs Computing kpt #: 344 total cpu time spent up to now is 21.0 secs Computing kpt #: 345 total cpu time spent up to now is 21.0 secs Computing kpt #: 346 total cpu time spent up to now is 21.1 secs Computing kpt #: 347 total cpu time spent up to now is 21.2 secs Computing kpt #: 348 total cpu time spent up to now is 21.2 secs Computing kpt #: 349 total cpu time spent up to now is 21.3 secs Computing kpt #: 350 total cpu time spent up to now is 21.3 secs Computing kpt #: 351 total cpu time spent up to now is 21.4 secs Computing kpt #: 352 total cpu time spent up to now is 21.4 secs Computing kpt #: 353 total cpu time spent up to now is 21.5 secs Computing kpt #: 354 total cpu time spent up to now is 21.6 secs Computing kpt #: 355 total cpu time spent up to now is 21.6 secs Computing kpt #: 356 total cpu time spent up to now is 21.7 secs Computing kpt #: 357 total cpu time spent up to now is 21.7 secs Computing kpt #: 358 total cpu time spent up to now is 21.8 secs Computing kpt #: 359 total cpu time spent up to now is 21.9 secs Computing kpt #: 360 total cpu time spent up to now is 21.9 secs Computing kpt #: 361 total cpu time spent up to now is 22.0 secs Computing kpt #: 362 total cpu time spent up to now is 22.1 secs Computing kpt #: 363 total cpu time spent up to now is 22.1 secs Computing kpt #: 364 total cpu time spent up to now is 22.2 secs Computing kpt #: 365 total cpu time spent up to now is 22.3 secs Computing kpt #: 366 total cpu time spent up to now is 22.3 secs Computing kpt #: 367 total cpu time spent up to now is 22.4 secs Computing kpt #: 368 total cpu time spent up to now is 22.5 secs Computing kpt #: 369 total cpu time spent up to now is 22.6 secs Computing kpt #: 370 total cpu time spent up to now is 22.6 secs Computing kpt #: 371 total cpu time spent up to now is 22.7 secs Computing kpt #: 372 total cpu time spent up to now is 22.8 secs Computing kpt #: 373 total cpu time spent up to now is 22.8 secs Computing kpt #: 374 total cpu time spent up to now is 22.9 secs Computing kpt #: 375 total cpu time spent up to now is 22.9 secs Computing kpt #: 376 total cpu time spent up to now is 23.0 secs Computing kpt #: 377 total cpu time spent up to now is 23.1 secs Computing kpt #: 378 total cpu time spent up to now is 23.1 secs Computing kpt #: 379 total cpu time spent up to now is 23.2 secs Computing kpt #: 380 total cpu time spent up to now is 23.2 secs Computing kpt #: 381 total cpu time spent up to now is 23.3 secs Computing kpt #: 382 total cpu time spent up to now is 23.4 secs Computing kpt #: 383 total cpu time spent up to now is 23.4 secs Computing kpt #: 384 total cpu time spent up to now is 23.5 secs Computing kpt #: 385 total cpu time spent up to now is 23.5 secs ethr = 1.25E-07, avg # of iterations = 12.9 total cpu time spent up to now is 23.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1363 PWs) bands (ev): -5.7912 -5.7912 6.0736 6.0736 6.1213 6.1213 6.1213 6.1213 8.6404 8.6404 8.6753 8.6753 8.6753 8.6753 9.3566 9.3566 k = 0.0086-0.0050 0.0070 ( 1363 PWs) bands (ev): -5.7899 -5.7899 6.0668 6.0668 6.1133 6.1133 6.1156 6.1156 8.6435 8.6435 8.6763 8.6763 8.6824 8.6824 9.3656 9.3656 k = 0.0172-0.0100 0.0141 ( 1363 PWs) bands (ev): -5.7860 -5.7860 6.0459 6.0459 6.0904 6.0904 6.0987 6.0987 8.6437 8.6437 8.6881 8.6881 8.7036 8.7036 9.3924 9.3924 k = 0.0259-0.0149 0.0211 ( 1363 PWs) bands (ev): -5.7796 -5.7796 6.0092 6.0092 6.0558 6.0558 6.0711 6.0711 8.6318 8.6318 8.7197 8.7197 8.7385 8.7385 9.4358 9.4358 k = 0.0345-0.0199 0.0282 ( 1363 PWs) bands (ev): -5.7706 -5.7706 5.9548 5.9548 6.0135 6.0135 6.0337 6.0337 8.6113 8.6113 8.7667 8.7667 8.7860 8.7860 9.4943 9.4943 k = 0.0431-0.0249 0.0352 ( 1363 PWs) bands (ev): -5.7590 -5.7590 5.8839 5.8839 5.9650 5.9650 5.9877 5.9877 8.5843 8.5843 8.8264 8.8264 8.8452 8.8452 9.5659 9.5659 k = 0.0517-0.0299 0.0422 ( 1371 PWs) bands (ev): -5.7448 -5.7448 5.7989 5.7989 5.9107 5.9107 5.9341 5.9341 8.5516 8.5516 8.8971 8.8971 8.9150 8.9150 9.6485 9.6485 k = 0.0603-0.0348 0.0493 ( 1367 PWs) bands (ev): -5.7280 -5.7280 5.7024 5.7024 5.8509 5.8509 5.8742 5.8742 8.5139 8.5139 8.9775 8.9775 8.9943 8.9943 9.7397 9.7397 k = 0.0690-0.0398 0.0563 ( 1359 PWs) bands (ev): -5.7087 -5.7087 5.5964 5.5964 5.7862 5.7862 5.8090 5.8090 8.4715 8.4715 9.0664 9.0664 9.0819 9.0819 9.8371 9.8371 k = 0.0776-0.0448 0.0633 ( 1359 PWs) bands (ev): -5.6868 -5.6868 5.4823 5.4823 5.7175 5.7175 5.7396 5.7396 8.4251 8.4251 9.1626 9.1626 9.1770 9.1770 9.9381 9.9381 k = 0.0862-0.0498 0.0704 ( 1351 PWs) bands (ev): -5.6623 -5.6623 5.3616 5.3616 5.6455 5.6455 5.6667 5.6667 8.3750 8.3750 9.2654 9.2654 9.2786 9.2786 10.0401 10.0401 k = 0.0948-0.0547 0.0774 ( 1343 PWs) bands (ev): -5.6353 -5.6353 5.2353 5.2353 5.5710 5.5710 5.5913 5.5913 8.3219 8.3219 9.3739 9.3739 9.3859 9.3859 10.1399 10.1399 k = 0.1034-0.0597 0.0845 ( 1343 PWs) bands (ev): -5.6057 -5.6057 5.1043 5.1043 5.4945 5.4945 5.5139 5.5139 8.2660 8.2660 9.4875 9.4875 9.4983 9.4983 10.2341 10.2341 k = 0.1121-0.0647 0.0915 ( 1347 PWs) bands (ev): -5.5736 -5.5736 4.9695 4.9695 5.4166 5.4166 5.4352 5.4352 8.2080 8.2080 9.6055 9.6055 9.6152 9.6152 10.3186 10.3186 k = 0.1207-0.0697 0.0985 ( 1355 PWs) bands (ev): -5.5389 -5.5389 4.8314 4.8314 5.3379 5.3379 5.3555 5.3555 8.1482 8.1482 9.7274 9.7274 9.7361 9.7361 10.3887 10.3887 k = 0.1293-0.0747 0.1056 ( 1343 PWs) bands (ev): -5.5017 -5.5017 4.6905 4.6905 5.2586 5.2586 5.2754 5.2754 8.0869 8.0869 9.8528 9.8528 9.8605 9.8605 10.4395 10.4395 k = 0.1379-0.0796 0.1126 ( 1343 PWs) bands (ev): -5.4619 -5.4619 4.5474 4.5474 5.1792 5.1792 5.1952 5.1952 8.0247 8.0247 9.9813 9.9813 9.9880 9.9880 10.4666 10.4666 k = 0.1466-0.0846 0.1197 ( 1343 PWs) bands (ev): -5.4196 -5.4196 4.4023 4.4023 5.1000 5.1000 5.1152 5.1152 7.9617 7.9617 10.1126 10.1126 10.1184 10.1184 10.4671 10.4671 k = 0.1552-0.0896 0.1267 ( 1335 PWs) bands (ev): -5.3748 -5.3748 4.2556 4.2556 5.0211 5.0211 5.0357 5.0357 7.8984 7.8984 10.2464 10.2464 10.2512 10.2512 10.4403 10.4403 k = 0.1638-0.0946 0.1337 ( 1335 PWs) bands (ev): -5.3275 -5.3275 4.1074 4.1074 4.9429 4.9429 4.9568 4.9568 7.8350 7.8350 10.3796 10.3796 10.3826 10.3826 10.3948 10.3948 k = 0.1724-0.0995 0.1408 ( 1335 PWs) bands (ev): -5.2777 -5.2777 3.9582 3.9582 4.8655 4.8655 4.8787 4.8787 7.7718 7.7718 10.3133 10.3133 10.5207 10.5207 10.5244 10.5244 k = 0.1810-0.1045 0.1478 ( 1343 PWs) bands (ev): -5.2254 -5.2254 3.8079 3.8079 4.7891 4.7891 4.8017 4.8017 7.7089 7.7089 10.2220 10.2220 10.6608 10.6608 10.6636 10.6636 k = 0.1897-0.1095 0.1549 ( 1343 PWs) bands (ev): -5.1706 -5.1706 3.6568 3.6568 4.7138 4.7138 4.7258 4.7258 7.6468 7.6468 10.1175 10.1175 10.8026 10.8026 10.8046 10.8046 k = 0.1983-0.1145 0.1619 ( 1343 PWs) bands (ev): -5.1134 -5.1134 3.5049 3.5049 4.6398 4.6398 4.6513 4.6513 7.5855 7.5855 10.0034 10.0034 10.9459 10.9459 10.9472 10.9472 k = 0.2069-0.1195 0.1689 ( 1343 PWs) bands (ev): -5.0536 -5.0536 3.3525 3.3525 4.5672 4.5672 4.5781 4.5781 7.5253 7.5253 9.8826 9.8826 11.0907 11.0907 11.0914 11.0914 k = 0.2155-0.1244 0.1760 ( 1343 PWs) bands (ev): -4.9915 -4.9915 3.1997 3.1997 4.4961 4.4961 4.5065 4.5065 7.4663 7.4663 9.7574 9.7574 11.2369 11.2369 11.2369 11.2369 k = 0.2241-0.1294 0.1830 ( 1343 PWs) bands (ev): -4.9268 -4.9268 3.0464 3.0464 4.4265 4.4265 4.4364 4.4364 7.4086 7.4086 9.6296 9.6296 11.3836 11.3836 11.3842 11.3842 k = 0.2328-0.1344 0.1900 ( 1343 PWs) bands (ev): -4.8598 -4.8598 2.8928 2.8928 4.3586 4.3586 4.3681 4.3681 7.3525 7.3525 9.5004 9.5004 11.5316 11.5316 11.5328 11.5328 k = 0.2414-0.1394 0.1971 ( 1343 PWs) bands (ev): -4.7903 -4.7903 2.7391 2.7391 4.2924 4.2924 4.3014 4.3014 7.2980 7.2980 9.3710 9.3710 11.6806 11.6806 11.6824 11.6824 k = 0.2500-0.1443 0.2041 ( 1331 PWs) bands (ev): -4.7184 -4.7184 2.5851 2.5851 4.2280 4.2280 4.2365 4.2365 7.2453 7.2453 9.2422 9.2422 11.8307 11.8307 11.8330 11.8330 k = 0.2586-0.1493 0.2112 ( 1335 PWs) bands (ev): -4.6442 -4.6442 2.4310 2.4310 4.1654 4.1654 4.1735 4.1735 7.1945 7.1945 9.1146 9.1146 11.9817 11.9817 11.9845 11.9845 k = 0.2672-0.1543 0.2182 ( 1335 PWs) bands (ev): -4.5676 -4.5676 2.2770 2.2770 4.1046 4.1046 4.1124 4.1124 7.1457 7.1457 8.9887 8.9887 12.1336 12.1336 12.1370 12.1370 k = 0.2759-0.1593 0.2252 ( 1343 PWs) bands (ev): -4.4886 -4.4886 2.1229 2.1229 4.0458 4.0458 4.0532 4.0532 7.0990 7.0990 8.8649 8.8649 12.2864 12.2864 12.2903 12.2903 k = 0.2845-0.1642 0.2323 ( 1343 PWs) bands (ev): -4.4073 -4.4073 1.9690 1.9690 3.9890 3.9890 3.9961 3.9961 7.0545 7.0545 8.7436 8.7436 12.4400 12.4400 12.4443 12.4443 k = 0.2931-0.1692 0.2393 ( 1343 PWs) bands (ev): -4.3236 -4.3236 1.8151 1.8151 3.9342 3.9342 3.9409 3.9409 7.0123 7.0123 8.6250 8.6250 12.5944 12.5944 12.5992 12.5992 k = 0.3017-0.1742 0.2464 ( 1343 PWs) bands (ev): -4.2377 -4.2377 1.6615 1.6615 3.8814 3.8814 3.8878 3.8878 6.9724 6.9724 8.5094 8.5094 12.7496 12.7496 12.7548 12.7548 k = 0.3103-0.1792 0.2534 ( 1343 PWs) bands (ev): -4.1495 -4.1495 1.5082 1.5082 3.8307 3.8307 3.8367 3.8367 6.9349 6.9349 8.3969 8.3969 12.9055 12.9055 12.9110 12.9110 k = 0.3190-0.1842 0.2604 ( 1343 PWs) bands (ev): -4.0590 -4.0590 1.3552 1.3552 3.7821 3.7821 3.7878 3.7878 6.8999 6.8999 8.2877 8.2877 13.0620 13.0620 13.0680 13.0680 k = 0.3276-0.1891 0.2675 ( 1347 PWs) bands (ev): -3.9662 -3.9662 1.2025 1.2025 3.7357 3.7357 3.7410 3.7410 6.8675 6.8675 8.1819 8.1819 13.2192 13.2192 13.2256 13.2256 k = 0.3362-0.1941 0.2745 ( 1347 PWs) bands (ev): -3.8713 -3.8713 1.0503 1.0503 3.6913 3.6913 3.6964 3.6964 6.8376 6.8376 8.0795 8.0795 13.3771 13.3771 13.3838 13.3838 k = 0.3448-0.1991 0.2816 ( 1343 PWs) bands (ev): -3.7741 -3.7741 0.8986 0.8986 3.6492 3.6492 3.6539 3.6539 6.8105 6.8105 7.9808 7.9808 13.5355 13.5355 13.5425 13.5425 k = 0.3534-0.2041 0.2886 ( 1343 PWs) bands (ev): -3.6748 -3.6748 0.7474 0.7474 3.6092 3.6092 3.6136 3.6136 6.7861 6.7861 7.8856 7.8856 13.6946 13.6946 13.7019 13.7019 k = 0.3621-0.2090 0.2956 ( 1347 PWs) bands (ev): -3.5733 -3.5733 0.5968 0.5968 3.5714 3.5714 3.5756 3.5756 6.7645 6.7645 7.7941 7.7941 13.8541 13.8541 13.8617 13.8617 k = 0.3707-0.2140 0.3027 ( 1347 PWs) bands (ev): -3.4698 -3.4698 0.4469 0.4469 3.5359 3.5359 3.5398 3.5398 6.7458 6.7458 7.7064 7.7064 14.0142 14.0142 14.0220 14.0220 k = 0.3793-0.2190 0.3097 ( 1351 PWs) bands (ev): -3.3641 -3.3641 0.2977 0.2977 3.5026 3.5026 3.5062 3.5062 6.7299 6.7299 7.6223 7.6223 14.1747 14.1747 14.1828 14.1828 k = 0.3879-0.2240 0.3167 ( 1351 PWs) bands (ev): -3.2563 -3.2563 0.1494 0.1494 3.4716 3.4716 3.4749 3.4749 6.7170 6.7170 7.5420 7.5420 14.3356 14.3356 14.3439 14.3439 k = 0.3966-0.2289 0.3238 ( 1347 PWs) bands (ev): -3.1465 -3.1465 0.0018 0.0018 3.4428 3.4428 3.4458 3.4458 6.7070 6.7070 7.4655 7.4655 14.4967 14.4967 14.5052 14.5052 k = 0.4052-0.2339 0.3308 ( 1347 PWs) bands (ev): -3.0347 -3.0347 -0.1448 -0.1448 3.4163 3.4163 3.4190 3.4190 6.7001 6.7001 7.3927 7.3927 14.6579 14.6579 14.6666 14.6666 k = 0.4138-0.2389 0.3379 ( 1347 PWs) bands (ev): -2.9209 -2.9209 -0.2905 -0.2905 3.3920 3.3920 3.3945 3.3945 6.6962 6.6962 7.3236 7.3236 14.8191 14.8191 14.8279 14.8279 k = 0.4224-0.2439 0.3449 ( 1339 PWs) bands (ev): -2.8052 -2.8052 -0.4352 -0.4352 3.3701 3.3701 3.3723 3.3723 6.6955 6.6955 7.2583 7.2583 14.9800 14.9800 14.9889 14.9889 k = 0.4310-0.2489 0.3519 ( 1339 PWs) bands (ev): -2.6876 -2.6876 -0.5788 -0.5788 3.3505 3.3505 3.3525 3.3525 6.6979 6.6979 7.1968 7.1968 15.1401 15.1401 15.1491 15.1491 k = 0.4397-0.2538 0.3590 ( 1338 PWs) bands (ev): -2.5681 -2.5681 -0.7212 -0.7212 3.3331 3.3331 3.3349 3.3349 6.7036 6.7036 7.1389 7.1389 15.2990 15.2990 15.3079 15.3079 k = 0.4483-0.2588 0.3660 ( 1338 PWs) bands (ev): -2.4467 -2.4467 -0.8625 -0.8625 3.3181 3.3181 3.3196 3.3196 6.7124 6.7124 7.0847 7.0847 15.4556 15.4556 15.4644 15.4644 k = 0.4569-0.2638 0.3731 ( 1338 PWs) bands (ev): -2.3236 -2.3236 -1.0025 -1.0025 3.3054 3.3054 3.3067 3.3067 6.7246 6.7246 7.0342 7.0342 15.6086 15.6086 15.6172 15.6172 k = 0.4655-0.2688 0.3801 ( 1346 PWs) bands (ev): -2.1987 -2.1987 -1.1413 -1.1413 3.2951 3.2951 3.2961 3.2961 6.7400 6.7400 6.9873 6.9873 15.7554 15.7554 15.7636 15.7636 k = 0.4741-0.2737 0.3871 ( 1350 PWs) bands (ev): -2.0720 -2.0720 -1.2787 -1.2787 3.2870 3.2870 3.2878 3.2878 6.7589 6.7589 6.9441 6.9441 15.8915 15.8915 15.8989 15.8989 k = 0.4828-0.2787 0.3942 ( 1350 PWs) bands (ev): -1.9438 -1.9438 -1.4147 -1.4147 3.2813 3.2813 3.2818 3.2818 6.7811 6.7811 6.9044 6.9044 16.0089 16.0089 16.0149 16.0149 k = 0.4914-0.2837 0.4012 ( 1350 PWs) bands (ev): -1.8138 -1.8138 -1.5492 -1.5492 3.2779 3.2779 3.2782 3.2782 6.8067 6.8067 6.8683 6.8683 16.0934 16.0934 16.0969 16.0969 k = 0.5000-0.2887 0.4082 ( 1362 PWs) bands (ev): -1.6823 -1.6823 -1.6823 -1.6823 3.2769 3.2769 3.2769 3.2769 6.8358 6.8358 6.8358 6.8358 16.1263 16.1263 16.1263 16.1263 k = 0.5000-0.2887 0.4082 ( 1362 PWs) bands (ev): -1.6823 -1.6823 -1.6823 -1.6823 3.2769 3.2769 3.2769 3.2769 6.8358 6.8358 6.8358 6.8358 16.1263 16.1263 16.1263 16.1263 k = 0.5000-0.2787 0.4153 ( 1358 PWs) bands (ev): -1.6820 -1.6820 -1.6817 -1.6817 3.2725 3.2725 3.2735 3.2735 6.8426 6.8426 6.8433 6.8433 16.1142 16.1142 16.1159 16.1159 k = 0.5000-0.2688 0.4223 ( 1354 PWs) bands (ev): -1.6809 -1.6809 -1.6803 -1.6803 3.2604 3.2604 3.2623 3.2623 6.8637 6.8637 6.8651 6.8651 16.0782 16.0782 16.0819 16.0819 k = 0.5000-0.2588 0.4294 ( 1354 PWs) bands (ev): -1.6789 -1.6789 -1.6781 -1.6781 3.2408 3.2408 3.2437 3.2437 6.8988 6.8988 6.9008 6.9008 16.0157 16.0157 16.0213 16.0213 k = 0.5000-0.2489 0.4364 ( 1346 PWs) bands (ev): -1.6761 -1.6761 -1.6750 -1.6750 3.2144 3.2144 3.2181 3.2181 6.9473 6.9473 6.9499 6.9499 15.9237 15.9237 15.9311 15.9311 k = 0.5000-0.2389 0.4434 ( 1342 PWs) bands (ev): -1.6725 -1.6725 -1.6712 -1.6712 3.1818 3.1818 3.1864 3.1864 7.0086 7.0086 7.0118 7.0118 15.8018 15.8018 15.8106 15.8106 k = 0.5000-0.2289 0.4505 ( 1340 PWs) bands (ev): -1.6681 -1.6681 -1.6665 -1.6665 3.1438 3.1438 3.1492 3.1492 7.0819 7.0819 7.0856 7.0856 15.6529 15.6529 15.6627 15.6627 k = 0.5000-0.2190 0.4575 ( 1340 PWs) bands (ev): -1.6630 -1.6630 -1.6612 -1.6612 3.1013 3.1013 3.1073 3.1073 7.1665 7.1665 7.1707 7.1707 15.4821 15.4821 15.4925 15.4925 k = 0.5000-0.2090 0.4646 ( 1340 PWs) bands (ev): -1.6573 -1.6573 -1.6552 -1.6552 3.0550 3.0550 3.0617 3.0617 7.2615 7.2615 7.2661 7.2661 15.2949 15.2949 15.3056 15.3056 k = 0.5000-0.1991 0.4716 ( 1336 PWs) bands (ev): -1.6509 -1.6509 -1.6486 -1.6486 3.0058 3.0058 3.0131 3.0131 7.3661 7.3661 7.3710 7.3710 15.0957 15.0957 15.1065 15.1065 k = 0.5000-0.1891 0.4786 ( 1336 PWs) bands (ev): -1.6440 -1.6440 -1.6414 -1.6414 2.9545 2.9545 2.9624 2.9624 7.4796 7.4796 7.4848 7.4848 14.8881 14.8881 14.8989 14.8989 k = 0.5000-0.1792 0.4857 ( 1338 PWs) bands (ev): -1.6366 -1.6366 -1.6338 -1.6338 2.9019 2.9019 2.9103 2.9103 7.6012 7.6012 7.6066 7.6066 14.6746 14.6746 14.6854 14.6854 k = 0.5000-0.1692 0.4927 ( 1338 PWs) bands (ev): -1.6288 -1.6288 -1.6257 -1.6257 2.8486 2.8486 2.8575 2.8575 7.7302 7.7302 7.7359 7.7359 14.4571 14.4571 14.4679 14.4679 k = 0.5000-0.1593 0.4998 ( 1342 PWs) bands (ev): -1.6207 -1.6207 -1.6174 -1.6174 2.7953 2.7953 2.8047 2.8047 7.8661 7.8661 7.8720 7.8720 14.2369 14.2369 14.2476 14.2476 k = 0.5000-0.1493 0.5068 ( 1342 PWs) bands (ev): -1.6123 -1.6123 -1.6088 -1.6088 2.7426 2.7426 2.7524 2.7524 8.0083 8.0083 8.0143 8.0143 14.0151 14.0151 14.0257 14.0257 k = 0.5000-0.1394 0.5138 ( 1346 PWs) bands (ev): -1.6038 -1.6038 -1.6000 -1.6000 2.6910 2.6910 2.7012 2.7012 8.1563 8.1563 8.1625 8.1625 13.7924 13.7924 13.8029 13.8029 k = 0.5000-0.1294 0.5209 ( 1342 PWs) bands (ev): -1.5953 -1.5953 -1.5913 -1.5913 2.6410 2.6410 2.6516 2.6516 8.3097 8.3097 8.3159 8.3159 13.5694 13.5694 13.5799 13.5799 k = 0.5000-0.1195 0.5279 ( 1338 PWs) bands (ev): -1.5868 -1.5868 -1.5826 -1.5826 2.5931 2.5931 2.6040 2.6040 8.4680 8.4680 8.4743 8.4743 13.3466 13.3466 13.3571 13.3571 k = 0.5000-0.1095 0.5349 ( 1338 PWs) bands (ev): -1.5785 -1.5785 -1.5741 -1.5741 2.5475 2.5475 2.5587 2.5587 8.6308 8.6308 8.6371 8.6371 13.1246 13.1246 13.1351 13.1351 k = 0.5000-0.0995 0.5420 ( 1336 PWs) bands (ev): -1.5704 -1.5704 -1.5658 -1.5658 2.5048 2.5048 2.5162 2.5162 8.7978 8.7978 8.8040 8.8040 12.9037 12.9037 12.9142 12.9142 k = 0.5000-0.0896 0.5490 ( 1336 PWs) bands (ev): -1.5628 -1.5628 -1.5580 -1.5580 2.4651 2.4651 2.4769 2.4769 8.9685 8.9685 8.9747 8.9747 12.6842 12.6842 12.6948 12.6948 k = 0.5000-0.0796 0.5561 ( 1342 PWs) bands (ev): -1.5556 -1.5556 -1.5506 -1.5506 2.4289 2.4289 2.4408 2.4408 9.1424 9.1424 9.1485 9.1485 12.4667 12.4667 12.4774 12.4774 k = 0.5000-0.0697 0.5631 ( 1346 PWs) bands (ev): -1.5490 -1.5490 -1.5439 -1.5439 2.3963 2.3963 2.4084 2.4084 9.3191 9.3191 9.3251 9.3251 12.2517 12.2517 12.2625 12.2625 k = 0.5000-0.0597 0.5701 ( 1346 PWs) bands (ev): -1.5430 -1.5430 -1.5378 -1.5378 2.3676 2.3676 2.3799 2.3799 9.4978 9.4978 9.5036 9.5036 12.0398 12.0398 12.0508 12.0508 k = 0.5000-0.0498 0.5772 ( 1346 PWs) bands (ev): -1.5379 -1.5379 -1.5325 -1.5325 2.3429 2.3429 2.3554 2.3554 9.6775 9.6775 9.6830 9.6830 11.8320 11.8320 11.8433 11.8433 k = 0.5000-0.0398 0.5842 ( 1346 PWs) bands (ev): -1.5335 -1.5335 -1.5280 -1.5280 2.3226 2.3226 2.3351 2.3351 9.8564 9.8564 9.8614 9.8614 11.6301 11.6301 11.6420 11.6420 k = 0.5000-0.0299 0.5913 ( 1344 PWs) bands (ev): -1.5300 -1.5300 -1.5245 -1.5245 2.3066 2.3066 2.3192 2.3192 10.0311 10.0311 10.0353 10.0353 11.4377 11.4377 11.4503 11.4503 k = 0.5000-0.0199 0.5983 ( 1348 PWs) bands (ev): -1.5275 -1.5275 -1.5219 -1.5219 2.2951 2.2951 2.3078 2.3078 10.1936 10.1936 10.1966 10.1966 11.2624 11.2624 11.2762 11.2762 k = 0.5000-0.0100 0.6053 ( 1348 PWs) bands (ev): -1.5260 -1.5260 -1.5204 -1.5204 2.2881 2.2881 2.3009 2.3009 10.3243 10.3243 10.3256 10.3256 11.1241 11.1241 11.1396 11.1396 k = 0.5000-0.0000 0.6124 ( 1348 PWs) bands (ev): -1.5255 -1.5255 -1.5199 -1.5199 2.2858 2.2858 2.2986 2.2986 10.3794 10.3794 10.3796 10.3796 11.0664 11.0664 11.0830 11.0830 k = 0.5000-0.0000 0.6124 ( 1348 PWs) bands (ev): -1.5255 -1.5255 -1.5199 -1.5199 2.2858 2.2858 2.2986 2.2986 10.3794 10.3794 10.3796 10.3796 11.0664 11.0664 11.0830 11.0830 k = 0.4940 0.0103 0.6124 ( 1348 PWs) bands (ev): -1.5758 -1.5758 -1.4703 -1.4703 2.2518 2.2518 2.3370 2.3370 10.2878 10.2878 10.4112 10.4112 11.0818 11.0818 11.1326 11.1326 k = 0.4881 0.0206 0.6124 ( 1348 PWs) bands (ev): -1.6264 -1.6264 -1.4223 -1.4223 2.2137 2.2137 2.3881 2.3881 10.1244 10.1244 10.4267 10.4267 11.1681 11.1681 11.2094 11.2094 k = 0.4821 0.0309 0.6124 ( 1344 PWs) bands (ev): -1.6744 -1.6744 -1.3784 -1.3784 2.1772 2.1772 2.4461 2.4461 9.9301 9.9301 10.4295 10.4295 11.2890 11.2890 11.3051 11.3051 k = 0.4762 0.0412 0.6124 ( 1342 PWs) bands (ev): -1.7198 -1.7198 -1.3387 -1.3387 2.1425 2.1425 2.5106 2.5106 9.7246 9.7246 10.4237 10.4237 11.4050 11.4050 11.4361 11.4361 k = 0.4702 0.0515 0.6124 ( 1350 PWs) bands (ev): -1.7627 -1.7627 -1.3029 -1.3029 2.1095 2.1095 2.5810 2.5810 9.5162 9.5162 10.4123 10.4123 11.5205 11.5205 11.5866 11.5866 k = 0.4643 0.0619 0.6124 ( 1350 PWs) bands (ev): -1.8030 -1.8030 -1.2710 -1.2710 2.0783 2.0783 2.6569 2.6569 9.3087 9.3087 10.3975 10.3975 11.6422 11.6422 11.7443 11.7443 k = 0.4583 0.0722 0.6124 ( 1346 PWs) bands (ev): -1.8408 -1.8408 -1.2426 -1.2426 2.0490 2.0490 2.7376 2.7376 9.1043 9.1043 10.3809 10.3809 11.7689 11.7689 11.9067 11.9067 k = 0.4524 0.0825 0.6124 ( 1346 PWs) bands (ev): -1.8759 -1.8759 -1.2176 -1.2176 2.0216 2.0216 2.8223 2.8223 8.9045 8.9045 10.3635 10.3635 11.8997 11.8997 12.0728 12.0728 k = 0.4464 0.0928 0.6124 ( 1344 PWs) bands (ev): -1.9085 -1.9085 -1.1958 -1.1958 1.9961 1.9961 2.9102 2.9102 8.7104 8.7104 10.3461 10.3461 12.0335 12.0335 12.2420 12.2420 k = 0.4405 0.1031 0.6124 ( 1348 PWs) bands (ev): -1.9385 -1.9385 -1.1768 -1.1768 1.9725 1.9725 3.0003 3.0003 8.5232 8.5232 10.3291 10.3291 12.1699 12.1699 12.4139 12.4139 k = 0.4345 0.1134 0.6124 ( 1350 PWs) bands (ev): -1.9659 -1.9659 -1.1604 -1.1604 1.9510 1.9510 3.0914 3.0914 8.3439 8.3439 10.3130 10.3130 12.3082 12.3082 12.5881 12.5881 k = 0.4286 0.1237 0.6124 ( 1350 PWs) bands (ev): -1.9907 -1.9907 -1.1464 -1.1464 1.9314 1.9314 3.1823 3.1823 8.1738 8.1738 10.2978 10.2978 12.4481 12.4481 12.7644 12.7644 k = 0.4226 0.1340 0.6124 ( 1343 PWs) bands (ev): -2.0129 -2.0129 -1.1346 -1.1346 1.9139 1.9139 3.2715 3.2715 8.0142 8.0142 10.2839 10.2839 12.5889 12.5889 12.9425 12.9425 k = 0.4167 0.1443 0.6124 ( 1343 PWs) bands (ev): -2.0325 -2.0325 -1.1247 -1.1247 1.8983 1.8983 3.3573 3.3573 7.8666 7.8666 10.2714 10.2714 12.7302 12.7302 13.1222 13.1222 k = 0.4107 0.1546 0.6124 ( 1339 PWs) bands (ev): -2.0495 -2.0495 -1.1165 -1.1165 1.8849 1.8849 3.4380 3.4380 7.7328 7.7328 10.2604 10.2604 12.8713 12.8713 13.3031 13.3031 k = 0.4048 0.1650 0.6124 ( 1339 PWs) bands (ev): -2.0638 -2.0638 -1.1099 -1.1099 1.8734 1.8734 3.5114 3.5114 7.6145 7.6145 10.2509 10.2509 13.0113 13.0113 13.4848 13.4848 k = 0.3988 0.1753 0.6124 ( 1339 PWs) bands (ev): -2.0756 -2.0756 -1.1046 -1.1046 1.8641 1.8641 3.5756 3.5756 7.5138 7.5138 10.2431 10.2431 13.1486 13.1486 13.6666 13.6666 k = 0.3929 0.1856 0.6124 ( 1342 PWs) bands (ev): -2.0848 -2.0848 -1.1007 -1.1007 1.8568 1.8568 3.6284 3.6284 7.4328 7.4328 10.2370 10.2370 13.2804 13.2804 13.8471 13.8471 k = 0.3869 0.1959 0.6124 ( 1342 PWs) bands (ev): -2.0913 -2.0913 -1.0980 -1.0980 1.8516 1.8516 3.6677 3.6677 7.3732 7.3732 10.2326 10.2326 13.4004 13.4004 14.0227 14.0227 k = 0.3810 0.2062 0.6124 ( 1342 PWs) bands (ev): -2.0952 -2.0952 -1.0963 -1.0963 1.8484 1.8484 3.6921 3.6921 7.3368 7.3368 10.2300 10.2300 13.4940 13.4940 14.1140 14.1140 k = 0.3750 0.2165 0.6124 ( 1350 PWs) bands (ev): -2.0965 -2.0965 -1.0958 -1.0958 1.8474 1.8474 3.7003 3.7003 7.3245 7.3245 10.2291 10.2291 13.5323 13.5323 14.0766 14.0766 k = 0.3750 0.2165 0.6124 ( 1350 PWs) bands (ev): -2.0965 -2.0965 -1.0958 -1.0958 1.8474 1.8474 3.7003 3.7003 7.3245 7.3245 10.2291 10.2291 13.5323 13.5323 14.0766 14.0766 k = 0.3690 0.2130 0.6025 ( 1342 PWs) bands (ev): -2.1523 -2.1523 -1.0379 -1.0379 1.8092 1.8092 3.7409 3.7409 7.3714 7.3714 10.4724 10.4724 13.3848 13.3848 13.9242 13.9242 k = 0.3629 0.2095 0.5926 ( 1342 PWs) bands (ev): -2.2122 -2.2122 -0.9772 -0.9772 1.7787 1.7787 3.7830 3.7830 7.4201 7.4201 10.7177 10.7177 13.2387 13.2387 13.7751 13.7751 k = 0.3569 0.2060 0.5827 ( 1338 PWs) bands (ev): -2.2761 -2.2761 -0.9139 -0.9139 1.7558 1.7558 3.8268 3.8268 7.4707 7.4707 10.9645 10.9645 13.0943 13.0943 13.6297 13.6297 k = 0.3508 0.2025 0.5729 ( 1338 PWs) bands (ev): -2.3439 -2.3439 -0.8479 -0.8479 1.7404 1.7404 3.8720 3.8720 7.5230 7.5230 11.2114 11.2114 12.9516 12.9516 13.4892 13.4892 k = 0.3448 0.1990 0.5630 ( 1328 PWs) bands (ev): -2.4151 -2.4151 -0.7792 -0.7792 1.7324 1.7324 3.9188 3.9188 7.5770 7.5770 11.4568 11.4568 12.8106 12.8106 13.3551 13.3551 k = 0.3387 0.1956 0.5531 ( 1324 PWs) bands (ev): -2.4897 -2.4897 -0.7078 -0.7078 1.7316 1.7316 3.9669 3.9669 7.6325 7.6325 11.6971 11.6971 12.6715 12.6715 13.2306 13.2306 k = 0.3327 0.1921 0.5432 ( 1316 PWs) bands (ev): -2.5673 -2.5673 -0.6338 -0.6338 1.7379 1.7379 4.0164 4.0164 7.6896 7.6896 11.9253 11.9253 12.5344 12.5344 13.1226 13.1226 k = 0.3266 0.1886 0.5334 ( 1324 PWs) bands (ev): -2.6476 -2.6476 -0.5571 -0.5571 1.7510 1.7510 4.0672 4.0672 7.7481 7.7481 12.1253 12.1253 12.3993 12.3993 13.0468 13.0468 k = 0.3206 0.1851 0.5235 ( 1330 PWs) bands (ev): -2.7302 -2.7302 -0.4777 -0.4777 1.7706 1.7706 4.1192 4.1192 7.8079 7.8079 12.2579 12.2579 12.2719 12.2719 13.0365 13.0365 k = 0.3145 0.1816 0.5136 ( 1330 PWs) bands (ev): -2.8148 -2.8148 -0.3957 -0.3957 1.7964 1.7964 4.1724 4.1724 7.8689 7.8689 12.1346 12.1346 12.3054 12.3054 13.1198 13.1199 k = 0.3085 0.1781 0.5037 ( 1332 PWs) bands (ev): -2.9011 -2.9011 -0.3111 -0.3111 1.8281 1.8281 4.2266 4.2266 7.9309 7.9309 12.0057 12.0057 12.2637 12.2637 13.0356 13.0356 k = 0.3024 0.1746 0.4938 ( 1332 PWs) bands (ev): -2.9888 -2.9888 -0.2238 -0.2238 1.8655 1.8655 4.2818 4.2818 7.9939 7.9939 11.8789 11.8789 12.1798 12.1798 12.9360 12.9360 k = 0.2964 0.1711 0.4840 ( 1336 PWs) bands (ev): -3.0776 -3.0776 -0.1339 -0.1339 1.9083 1.9083 4.3380 4.3380 8.0577 8.0577 11.7543 11.7543 12.0776 12.0776 12.8388 12.8388 k = 0.2903 0.1676 0.4741 ( 1340 PWs) bands (ev): -3.1672 -3.1672 -0.0415 -0.0415 1.9562 1.9562 4.3949 4.3949 8.1220 8.1220 11.6320 11.6320 11.9676 11.9676 12.7445 12.7445 k = 0.2843 0.1641 0.4642 ( 1338 PWs) bands (ev): -3.2573 -3.2573 0.0536 0.0536 2.0090 2.0090 4.4525 4.4525 8.1867 8.1867 11.5119 11.5119 11.8544 11.8544 12.6531 12.6531 k = 0.2782 0.1606 0.4543 ( 1336 PWs) bands (ev): -3.3476 -3.3476 0.1513 0.1513 2.0663 2.0663 4.5108 4.5108 8.2517 8.2517 11.3940 11.3940 11.7402 11.7402 12.5649 12.5649 k = 0.2722 0.1571 0.4445 ( 1336 PWs) bands (ev): -3.4379 -3.4379 0.2515 0.2515 2.1281 2.1281 4.5695 4.5695 8.3166 8.3166 11.2785 11.2785 11.6263 11.6263 12.4802 12.4802 k = 0.2661 0.1536 0.4346 ( 1336 PWs) bands (ev): -3.5281 -3.5281 0.3543 0.3543 2.1940 2.1940 4.6287 4.6287 8.3812 8.3812 11.1653 11.1653 11.5133 11.5133 12.3990 12.3990 k = 0.2601 0.1502 0.4247 ( 1344 PWs) bands (ev): -3.6179 -3.6179 0.4596 0.4596 2.2638 2.2638 4.6881 4.6881 8.4453 8.4453 11.0545 11.0545 11.4017 11.4017 12.3217 12.3217 k = 0.2540 0.1467 0.4148 ( 1340 PWs) bands (ev): -3.7070 -3.7070 0.5675 0.5675 2.3374 2.3374 4.7477 4.7477 8.5085 8.5085 10.9460 10.9460 11.2918 11.2918 12.2484 12.2484 k = 0.2480 0.1432 0.4050 ( 1340 PWs) bands (ev): -3.7955 -3.7955 0.6779 0.6779 2.4146 2.4146 4.8073 4.8073 8.5705 8.5705 10.8399 10.8399 11.1837 11.1837 12.1794 12.1794 k = 0.2419 0.1397 0.3951 ( 1344 PWs) bands (ev): -3.8830 -3.8830 0.7908 0.7908 2.4952 2.4952 4.8668 4.8668 8.6310 8.6310 10.7362 10.7362 11.0775 11.0775 12.1149 12.1149 k = 0.2359 0.1362 0.3852 ( 1336 PWs) bands (ev): -3.9694 -3.9694 0.9061 0.9061 2.5789 2.5789 4.9260 4.9260 8.6897 8.6897 10.6350 10.6350 10.9735 10.9735 12.0551 12.0551 k = 0.2298 0.1327 0.3753 ( 1336 PWs) bands (ev): -4.0547 -4.0547 1.0239 1.0239 2.6657 2.6657 4.9849 4.9849 8.7461 8.7461 10.5362 10.5362 10.8715 10.8715 12.0003 12.0003 k = 0.2238 0.1292 0.3654 ( 1336 PWs) bands (ev): -4.1386 -4.1386 1.1442 1.1442 2.7554 2.7554 5.0432 5.0432 8.7998 8.7998 10.4398 10.4398 10.7717 10.7717 11.9506 11.9506 k = 0.2177 0.1257 0.3556 ( 1342 PWs) bands (ev): -4.2212 -4.2212 1.2668 1.2668 2.8478 2.8478 5.1009 5.1009 8.8505 8.8505 10.3459 10.3459 10.6741 10.6741 11.9063 11.9063 k = 0.2117 0.1222 0.3457 ( 1342 PWs) bands (ev): -4.3022 -4.3022 1.3919 1.3919 2.9428 2.9428 5.1578 5.1578 8.8977 8.8977 10.2545 10.2545 10.5787 10.5787 11.8674 11.8674 k = 0.2056 0.1187 0.3358 ( 1338 PWs) bands (ev): -4.3817 -4.3817 1.5193 1.5193 3.0403 3.0403 5.2138 5.2138 8.9412 8.9412 10.1655 10.1655 10.4855 10.4855 11.8340 11.8340 k = 0.1996 0.1152 0.3259 ( 1344 PWs) bands (ev): -4.4594 -4.4594 1.6491 1.6491 3.1400 3.1400 5.2687 5.2687 8.9806 8.9806 10.0791 10.0791 10.3946 10.3946 11.8060 11.8060 k = 0.1935 0.1117 0.3161 ( 1344 PWs) bands (ev): -4.5354 -4.5354 1.7811 1.7811 3.2418 3.2418 5.3224 5.3224 9.0156 9.0156 9.9951 9.9951 10.3059 10.3059 11.7833 11.7833 k = 0.1875 0.1083 0.3062 ( 1350 PWs) bands (ev): -4.6095 -4.6095 1.9154 1.9154 3.3456 3.3456 5.3747 5.3747 9.0461 9.0461 9.9137 9.9137 10.2194 10.2194 11.7655 11.7655 k = 0.1815 0.1048 0.2963 ( 1350 PWs) bands (ev): -4.6818 -4.6818 2.0519 2.0519 3.4513 3.4513 5.4256 5.4256 9.0719 9.0719 9.8348 9.8348 10.1352 10.1352 11.7522 11.7522 k = 0.1754 0.1013 0.2864 ( 1354 PWs) bands (ev): -4.7521 -4.7521 2.1907 2.1907 3.5586 3.5586 5.4749 5.4749 9.0930 9.0930 9.7584 9.7584 10.0531 10.0531 11.7425 11.7425 k = 0.1694 0.0978 0.2766 ( 1354 PWs) bands (ev): -4.8204 -4.8204 2.3315 2.3315 3.6674 3.6674 5.5226 5.5226 9.1094 9.1094 9.6846 9.6846 9.9733 9.9733 11.7355 11.7355 k = 0.1633 0.0943 0.2667 ( 1354 PWs) bands (ev): -4.8866 -4.8866 2.4745 2.4745 3.7775 3.7775 5.5684 5.5684 9.1214 9.1214 9.6133 9.6133 9.8957 9.8957 11.7299 11.7299 k = 0.1573 0.0908 0.2568 ( 1353 PWs) bands (ev): -4.9507 -4.9507 2.6194 2.6194 3.8888 3.8888 5.6124 5.6124 9.1290 9.1290 9.5445 9.5445 9.8202 9.8202 11.7242 11.7242 k = 0.1512 0.0873 0.2469 ( 1353 PWs) bands (ev): -5.0127 -5.0127 2.7663 2.7663 4.0010 4.0010 5.6545 5.6545 9.1326 9.1326 9.4783 9.4783 9.7468 9.7468 11.7164 11.7164 k = 0.1452 0.0838 0.2370 ( 1353 PWs) bands (ev): -5.0724 -5.0724 2.9152 2.9152 4.1140 4.1140 5.6946 5.6946 9.1326 9.1326 9.4147 9.4147 9.6756 9.6756 11.7043 11.7043 k = 0.1391 0.0803 0.2272 ( 1353 PWs) bands (ev): -5.1300 -5.1300 3.0657 3.0657 4.2275 4.2275 5.7326 5.7326 9.1292 9.1292 9.3537 9.3537 9.6065 9.6065 11.6853 11.6853 k = 0.1331 0.0768 0.2173 ( 1353 PWs) bands (ev): -5.1853 -5.1853 3.2180 3.2180 4.3413 4.3413 5.7686 5.7686 9.1229 9.1229 9.2953 9.2953 9.5395 9.5395 11.6566 11.6566 k = 0.1270 0.0733 0.2074 ( 1353 PWs) bands (ev): -5.2384 -5.2384 3.3719 3.3719 4.4552 4.4552 5.8026 5.8026 9.1139 9.1139 9.2395 9.2395 9.4745 9.4745 11.6154 11.6154 k = 0.1210 0.0698 0.1975 ( 1361 PWs) bands (ev): -5.2891 -5.2891 3.5272 3.5272 4.5689 4.5689 5.8344 5.8344 9.1025 9.1025 9.1865 9.1865 9.4116 9.4116 11.5592 11.5592 k = 0.1149 0.0663 0.1877 ( 1361 PWs) bands (ev): -5.3375 -5.3375 3.6839 3.6839 4.6820 4.6820 5.8642 5.8642 9.0888 9.0888 9.1366 9.1366 9.3507 9.3507 11.4862 11.4862 k = 0.1089 0.0629 0.1778 ( 1361 PWs) bands (ev): -5.3835 -5.3835 3.8416 3.8416 4.7943 4.7943 5.8919 5.8919 9.0705 9.0705 9.0923 9.0923 9.2917 9.2917 11.3958 11.3958 k = 0.1028 0.0594 0.1679 ( 1353 PWs) bands (ev): -5.4271 -5.4271 4.0003 4.0003 4.9055 4.9055 5.9177 5.9177 9.0367 9.0367 9.0649 9.0649 9.2348 9.2348 11.2883 11.2883 k = 0.0968 0.0559 0.1580 ( 1353 PWs) bands (ev): -5.4684 -5.4684 4.1596 4.1596 5.0150 5.0150 5.9415 5.9415 8.9956 8.9956 9.0462 9.0462 9.1799 9.1799 11.1653 11.1653 k = 0.0907 0.0524 0.1482 ( 1357 PWs) bands (ev): -5.5072 -5.5072 4.3192 4.3192 5.1226 5.1226 5.9634 5.9634 8.9557 8.9557 9.0280 9.0280 9.1271 9.1271 11.0293 11.0293 k = 0.0847 0.0489 0.1383 ( 1357 PWs) bands (ev): -5.5436 -5.5436 4.4789 4.4789 5.2279 5.2279 5.9834 5.9834 8.9181 8.9181 9.0092 9.0092 9.0763 9.0763 10.8832 10.8832 k = 0.0786 0.0454 0.1284 ( 1349 PWs) bands (ev): -5.5775 -5.5775 4.6381 4.6381 5.3301 5.3301 6.0017 6.0017 8.8829 8.8829 8.9896 8.9896 9.0280 9.0280 10.7298 10.7298 k = 0.0726 0.0419 0.1185 ( 1349 PWs) bands (ev): -5.6090 -5.6090 4.7963 4.7963 5.4290 5.4290 6.0183 6.0183 8.8502 8.8502 8.9677 8.9677 8.9835 8.9835 10.5722 10.5722 k = 0.0665 0.0384 0.1086 ( 1349 PWs) bands (ev): -5.6380 -5.6380 4.9528 4.9528 5.5238 5.5238 6.0333 6.0333 8.8201 8.8201 8.9335 8.9335 8.9527 8.9527 10.4133 10.4133 k = 0.0605 0.0349 0.0988 ( 1353 PWs) bands (ev): -5.6645 -5.6645 5.1067 5.1067 5.6140 5.6140 6.0467 6.0467 8.7925 8.7925 8.8929 8.8929 8.9298 8.9298 10.2558 10.2558 k = 0.0544 0.0314 0.0889 ( 1353 PWs) bands (ev): -5.6885 -5.6885 5.2571 5.2571 5.6989 5.6989 6.0586 6.0586 8.7674 8.7674 8.8540 8.8540 8.9063 8.9063 10.1025 10.1025 k = 0.0484 0.0279 0.0790 ( 1361 PWs) bands (ev): -5.7100 -5.7100 5.4026 5.4026 5.7777 5.7777 6.0692 6.0692 8.7448 8.7448 8.8178 8.8178 8.8812 8.8812 9.9565 9.9565 k = 0.0423 0.0244 0.0691 ( 1365 PWs) bands (ev): -5.7290 -5.7290 5.5414 5.5414 5.8497 5.8497 6.0785 6.0785 8.7246 8.7246 8.7847 8.7847 8.8537 8.8537 9.8207 9.8207 k = 0.0363 0.0210 0.0593 ( 1367 PWs) bands (ev): -5.7455 -5.7455 5.6715 5.6715 5.9143 5.9143 6.0866 6.0866 8.7067 8.7067 8.7553 8.7553 8.8235 8.8235 9.6985 9.6985 k = 0.0302 0.0175 0.0494 ( 1363 PWs) bands (ev): -5.7595 -5.7595 5.7901 5.7901 5.9705 5.9705 6.0937 6.0937 8.6908 8.6908 8.7300 8.7300 8.7907 8.7907 9.5928 9.5928 k = 0.0242 0.0140 0.0395 ( 1363 PWs) bands (ev): -5.7709 -5.7709 5.8939 5.8939 6.0177 6.0177 6.1001 6.1001 8.6768 8.6768 8.7093 8.7093 8.7566 8.7566 9.5060 9.5060 k = 0.0181 0.0105 0.0296 ( 1363 PWs) bands (ev): -5.7798 -5.7798 5.9785 5.9785 6.0559 6.0559 6.1063 6.1063 8.6641 8.6641 8.6937 8.6937 8.7241 8.7241 9.4393 9.4393 k = 0.0121 0.0070 0.0198 ( 1363 PWs) bands (ev): -5.7861 -5.7861 6.0376 6.0376 6.0864 6.0864 6.1127 6.1127 8.6528 8.6528 8.6832 8.6832 8.6974 8.6974 9.3928 9.3928 k = 0.0060 0.0035 0.0099 ( 1363 PWs) bands (ev): -5.7899 -5.7899 6.0663 6.0663 6.1111 6.1111 6.1187 6.1187 8.6440 8.6440 8.6772 8.6772 8.6807 8.6807 9.3656 9.3656 k = 0.0000 0.0000 0.0000 ( 1363 PWs) bands (ev): -5.7912 -5.7912 6.0736 6.0736 6.1213 6.1213 6.1213 6.1213 8.6404 8.6404 8.6753 8.6753 8.6753 8.6753 9.3566 9.3566 k = 0.0000 0.0000 0.0000 ( 1363 PWs) bands (ev): -5.7912 -5.7912 6.0736 6.0736 6.1213 6.1213 6.1213 6.1213 8.6404 8.6404 8.6753 8.6753 8.6753 8.6753 9.3566 9.3566 k = 0.0100 0.0058 0.0041 ( 1363 PWs) bands (ev): -5.7899 -5.7899 6.0659 6.0659 6.1107 6.1107 6.1190 6.1190 8.6442 8.6442 8.6786 8.6786 8.6793 8.6793 9.3658 9.3658 k = 0.0200 0.0115 0.0082 ( 1363 PWs) bands (ev): -5.7860 -5.7860 6.0321 6.0321 6.0905 6.0905 6.1122 6.1122 8.6550 8.6550 8.6885 8.6885 8.6904 8.6904 9.3941 9.3941 k = 0.0300 0.0173 0.0122 ( 1363 PWs) bands (ev): -5.7795 -5.7795 5.9624 5.9624 6.0736 6.0736 6.1011 6.1011 8.6714 8.6714 8.7049 8.7049 8.7056 8.7056 9.4429 9.4429 k = 0.0400 0.0231 0.0163 ( 1363 PWs) bands (ev): -5.7704 -5.7704 5.8645 5.8645 6.0562 6.0562 6.0857 6.0857 8.6913 8.6913 8.7218 8.7218 8.7274 8.7274 9.5135 9.5135 k = 0.0500 0.0289 0.0204 ( 1363 PWs) bands (ev): -5.7587 -5.7587 5.7453 5.7453 6.0361 6.0361 6.0665 6.0665 8.7084 8.7084 8.7409 8.7409 8.7556 8.7556 9.6057 9.6057 k = 0.0600 0.0346 0.0245 ( 1363 PWs) bands (ev): -5.7444 -5.7444 5.6093 5.6093 6.0129 6.0129 6.0437 6.0437 8.7143 8.7143 8.7693 8.7693 8.7891 8.7891 9.7176 9.7176 k = 0.0700 0.0404 0.0286 ( 1363 PWs) bands (ev): -5.7275 -5.7275 5.4601 5.4601 5.9867 5.9867 6.0177 6.0177 8.7094 8.7094 8.8057 8.8057 8.8275 8.8275 9.8463 9.8463 k = 0.0800 0.0462 0.0327 ( 1363 PWs) bands (ev): -5.7080 -5.7080 5.3007 5.3007 5.9578 5.9578 5.9889 5.9889 8.6966 8.6966 8.8474 8.8474 8.8700 8.8700 9.9887 9.9887 k = 0.0900 0.0520 0.0367 ( 1363 PWs) bands (ev): -5.6860 -5.6860 5.1333 5.1333 5.9265 5.9265 5.9576 5.9576 8.6777 8.6777 8.8931 8.8931 8.9161 8.9161 10.1416 10.1416 k = 0.1000 0.0577 0.0408 ( 1357 PWs) bands (ev): -5.6614 -5.6614 4.9599 4.9599 5.8932 5.8932 5.9244 5.9244 8.6538 8.6538 8.9419 8.9419 8.9652 8.9652 10.3027 10.3027 k = 0.1100 0.0635 0.0449 ( 1351 PWs) bands (ev): -5.6343 -5.6343 4.7819 4.7819 5.8582 5.8582 5.8894 5.8894 8.6259 8.6259 8.9930 8.9930 9.0165 9.0165 10.4699 10.4699 k = 0.1200 0.0693 0.0490 ( 1357 PWs) bands (ev): -5.6046 -5.6046 4.6003 4.6003 5.8219 5.8219 5.8531 5.8531 8.5948 8.5948 9.0459 9.0459 9.0695 9.0695 10.6417 10.6417 k = 0.1300 0.0751 0.0531 ( 1360 PWs) bands (ev): -5.5724 -5.5724 4.4162 4.4162 5.7845 5.7845 5.8157 5.8157 8.5612 8.5612 9.0997 9.0997 9.1235 9.1235 10.8168 10.8168 k = 0.1400 0.0808 0.0572 ( 1354 PWs) bands (ev): -5.5377 -5.5377 4.2304 4.2304 5.7464 5.7464 5.7776 5.7776 8.5257 8.5257 9.1539 9.1539 9.1777 9.1777 10.9943 10.9943 k = 0.1500 0.0866 0.0612 ( 1354 PWs) bands (ev): -5.5005 -5.5005 4.0434 4.0434 5.7078 5.7078 5.7390 5.7390 8.4886 8.4886 9.2076 9.2076 9.2314 9.2314 11.1733 11.1733 k = 0.1600 0.0924 0.0653 ( 1354 PWs) bands (ev): -5.4609 -5.4609 3.8558 3.8558 5.6690 5.6690 5.7001 5.7001 8.4503 8.4503 9.2603 9.2603 9.2841 9.2841 11.3532 11.3532 k = 0.1700 0.0981 0.0694 ( 1354 PWs) bands (ev): -5.4188 -5.4188 3.6679 3.6679 5.6301 5.6301 5.6612 5.6612 8.4113 8.4113 9.3113 9.3113 9.3349 9.3349 11.5336 11.5336 k = 0.1800 0.1039 0.0735 ( 1342 PWs) bands (ev): -5.3743 -5.3743 3.4802 3.4802 5.5913 5.5913 5.6224 5.6224 8.3719 8.3719 9.3598 9.3598 9.3834 9.3834 11.7140 11.7140 k = 0.1900 0.1097 0.0776 ( 1342 PWs) bands (ev): -5.3275 -5.3275 3.2931 3.2931 5.5528 5.5528 5.5840 5.5840 8.3322 8.3322 9.4054 9.4054 9.4288 9.4288 11.8940 11.8940 k = 0.2000 0.1155 0.0816 ( 1345 PWs) bands (ev): -5.2783 -5.2783 3.1067 3.1067 5.5148 5.5148 5.5459 5.5459 8.2925 8.2925 9.4475 9.4475 9.4707 9.4707 12.0733 12.0733 k = 0.2100 0.1212 0.0857 ( 1345 PWs) bands (ev): -5.2267 -5.2267 2.9213 2.9213 5.4774 5.4774 5.5085 5.5085 8.2530 8.2530 9.4857 9.4857 9.5086 9.5086 12.2515 12.2515 k = 0.2200 0.1270 0.0898 ( 1339 PWs) bands (ev): -5.1730 -5.1730 2.7372 2.7372 5.4406 5.4406 5.4718 5.4718 8.2139 8.2139 9.5194 9.5194 9.5421 9.5421 12.4281 12.4281 k = 0.2300 0.1328 0.0939 ( 1345 PWs) bands (ev): -5.1169 -5.1169 2.5545 2.5545 5.4047 5.4047 5.4358 5.4358 8.1753 8.1753 9.5486 9.5486 9.5709 9.5709 12.6029 12.6029 k = 0.2400 0.1386 0.0980 ( 1345 PWs) bands (ev): -5.0588 -5.0588 2.3735 2.3735 5.3696 5.3696 5.4008 5.4008 8.1374 8.1374 9.5730 9.5730 9.5950 9.5950 12.7750 12.7750 k = 0.2500 0.1443 0.1021 ( 1345 PWs) bands (ev): -4.9985 -4.9985 2.1944 2.1944 5.3355 5.3355 5.3667 5.3667 8.1003 8.1003 9.5927 9.5927 9.6142 9.6142 12.9436 12.9436 k = 0.2600 0.1501 0.1061 ( 1351 PWs) bands (ev): -4.9362 -4.9362 2.0173 2.0173 5.3024 5.3024 5.3336 5.3336 8.0642 8.0642 9.6076 9.6076 9.6287 9.6287 13.1078 13.1078 k = 0.2700 0.1559 0.1102 ( 1351 PWs) bands (ev): -4.8720 -4.8720 1.8424 1.8424 5.2704 5.2704 5.3016 5.3016 8.0290 8.0290 9.6180 9.6180 9.6387 9.6387 13.2659 13.2659 k = 0.2800 0.1617 0.1143 ( 1350 PWs) bands (ev): -4.8059 -4.8059 1.6698 1.6698 5.2396 5.2396 5.2708 5.2708 7.9949 7.9949 9.6242 9.6242 9.6444 9.6444 13.4156 13.4156 k = 0.2900 0.1674 0.1184 ( 1356 PWs) bands (ev): -4.7380 -4.7380 1.4999 1.4999 5.2099 5.2099 5.2412 5.2412 7.9620 7.9620 9.6266 9.6266 9.6462 9.6462 13.5541 13.5541 k = 0.3000 0.1732 0.1225 ( 1356 PWs) bands (ev): -4.6685 -4.6685 1.3326 1.3326 5.1815 5.1815 5.2127 5.2127 7.9303 7.9303 9.6254 9.6254 9.6446 9.6446 13.6774 13.6774 k = 0.3100 0.1790 0.1266 ( 1356 PWs) bands (ev): -4.5975 -4.5975 1.1684 1.1684 5.1543 5.1543 5.1856 5.1856 7.8998 7.8998 9.6212 9.6212 9.6399 9.6399 13.7820 13.7820 k = 0.3200 0.1848 0.1306 ( 1356 PWs) bands (ev): -4.5252 -4.5252 1.0073 1.0073 5.1284 5.1284 5.1597 5.1597 7.8708 7.8708 9.6144 9.6144 9.6327 9.6327 13.8643 13.8643 k = 0.3300 0.1905 0.1347 ( 1356 PWs) bands (ev): -4.4517 -4.4517 0.8496 0.8496 5.1038 5.1038 5.1351 5.1351 7.8431 7.8431 9.6054 9.6054 9.6233 9.6233 13.9227 13.9227 k = 0.3400 0.1963 0.1388 ( 1356 PWs) bands (ev): -4.3773 -4.3773 0.6956 0.6956 5.0805 5.0805 5.1119 5.1119 7.8168 7.8168 9.5948 9.5948 9.6123 9.6123 13.9589 13.9589 k = 0.3500 0.2021 0.1429 ( 1356 PWs) bands (ev): -4.3022 -4.3022 0.5455 0.5455 5.0586 5.0586 5.0900 5.0900 7.7920 7.7920 9.5828 9.5828 9.5999 9.5999 13.9770 13.9770 k = 0.3600 0.2078 0.1470 ( 1350 PWs) bands (ev): -4.2268 -4.2268 0.3998 0.3998 5.0381 5.0381 5.0695 5.0695 7.7687 7.7687 9.5699 9.5699 9.5867 9.5867 13.9815 13.9815 k = 0.3700 0.2136 0.1511 ( 1350 PWs) bands (ev): -4.1513 -4.1513 0.2588 0.2588 5.0189 5.0189 5.0503 5.0503 7.7468 7.7468 9.5565 9.5565 9.5730 9.5730 13.9767 13.9767 k = 0.3800 0.2194 0.1551 ( 1350 PWs) bands (ev): -4.0763 -4.0763 0.1229 0.1229 5.0011 5.0011 5.0326 5.0326 7.7266 7.7266 9.5429 9.5429 9.5591 9.5591 13.9658 13.9658 k = 0.3900 0.2252 0.1592 ( 1350 PWs) bands (ev): -4.0022 -4.0022 -0.0072 -0.0072 4.9848 4.9848 5.0162 5.0162 7.7079 7.7079 9.5294 9.5294 9.5453 9.5453 13.9512 13.9512 k = 0.4000 0.2309 0.1633 ( 1362 PWs) bands (ev): -3.9295 -3.9295 -0.1312 -0.1312 4.9698 4.9698 5.0013 5.0013 7.6907 7.6907 9.5162 9.5162 9.5319 9.5319 13.9347 13.9347 k = 0.4100 0.2367 0.1674 ( 1350 PWs) bands (ev): -3.8590 -3.8590 -0.2481 -0.2481 4.9562 4.9562 4.9878 4.9878 7.6752 7.6752 9.5037 9.5037 9.5191 9.5191 13.9176 13.9176 k = 0.4200 0.2425 0.1715 ( 1350 PWs) bands (ev): -3.7915 -3.7915 -0.3572 -0.3572 4.9441 4.9441 4.9756 4.9756 7.6612 7.6612 9.4919 9.4919 9.5071 9.5071 13.9008 13.9008 k = 0.4300 0.2483 0.1755 ( 1344 PWs) bands (ev): -3.7278 -3.7278 -0.4576 -0.4576 4.9334 4.9334 4.9649 4.9649 7.6489 7.6489 9.4811 9.4811 9.4962 9.4962 13.8848 13.8848 k = 0.4400 0.2540 0.1796 ( 1344 PWs) bands (ev): -3.6691 -3.6691 -0.5481 -0.5481 4.9241 4.9241 4.9557 4.9557 7.6382 7.6382 9.4714 9.4714 9.4864 9.4864 13.8703 13.8703 k = 0.4500 0.2598 0.1837 ( 1356 PWs) bands (ev): -3.6165 -3.6165 -0.6278 -0.6278 4.9162 4.9162 4.9478 4.9478 7.6292 7.6292 9.4630 9.4630 9.4778 9.4778 13.8575 13.8575 k = 0.4600 0.2656 0.1878 ( 1356 PWs) bands (ev): -3.5711 -3.5711 -0.6953 -0.6953 4.9098 4.9098 4.9414 4.9414 7.6217 7.6217 9.4560 9.4560 9.4707 9.4707 13.8468 13.8468 k = 0.4700 0.2714 0.1919 ( 1359 PWs) bands (ev): -3.5342 -3.5342 -0.7494 -0.7494 4.9048 4.9048 4.9364 4.9364 7.6160 7.6160 9.4505 9.4505 9.4651 9.4651 13.8383 13.8383 k = 0.4800 0.2771 0.1960 ( 1350 PWs) bands (ev): -3.5069 -3.5069 -0.7890 -0.7890 4.9012 4.9012 4.9328 4.9328 7.6118 7.6118 9.4465 9.4465 9.4611 9.4611 13.8321 13.8321 k = 0.4900 0.2829 0.2000 ( 1350 PWs) bands (ev): -3.4901 -3.4901 -0.8131 -0.8131 4.8990 4.8990 4.9307 4.9307 7.6093 7.6093 9.4441 9.4441 9.4586 9.4586 13.8283 13.8283 k = 0.5000 0.2887 0.2041 ( 1350 PWs) bands (ev): -3.4844 -3.4844 -0.8213 -0.8213 4.8983 4.8983 4.9299 4.9299 7.6085 7.6085 9.4433 9.4433 9.4578 9.4578 13.8271 13.8271 k = 0.5000 0.2887 0.2041 ( 1350 PWs) bands (ev): -3.4844 -3.4844 -0.8213 -0.8213 4.8983 4.8983 4.9299 4.9299 7.6085 7.6085 9.4433 9.4433 9.4578 9.4578 13.8271 13.8271 k = 0.5035 0.2787 0.2098 ( 1350 PWs) bands (ev): -3.4831 -3.4831 -0.8206 -0.8206 4.8903 4.8903 4.9233 4.9233 7.6200 7.6200 9.4438 9.4438 9.4600 9.4600 13.8328 13.8328 k = 0.5069 0.2686 0.2155 ( 1352 PWs) bands (ev): -3.4794 -3.4794 -0.8186 -0.8186 4.8603 4.8603 4.9102 4.9102 7.6535 7.6535 9.4402 9.4402 9.4718 9.4718 13.8496 13.8496 k = 0.5104 0.2586 0.2211 ( 1359 PWs) bands (ev): -3.4731 -3.4731 -0.8154 -0.8154 4.8050 4.8050 4.8959 4.8959 7.7068 7.7068 9.4314 9.4314 9.4952 9.4952 13.8770 13.8770 k = 0.5139 0.2486 0.2268 ( 1357 PWs) bands (ev): -3.4643 -3.4643 -0.8109 -0.8109 4.7290 4.7290 4.8788 4.8788 7.7761 7.7761 9.4198 9.4198 9.5287 9.5287 13.9136 13.9136 k = 0.5174 0.2386 0.2325 ( 1361 PWs) bands (ev): -3.4530 -3.4530 -0.8052 -0.8052 4.6363 4.6363 4.8581 4.8581 7.8573 7.8573 9.4078 9.4078 9.5716 9.5716 13.9577 13.9577 k = 0.5208 0.2285 0.2381 ( 1357 PWs) bands (ev): -3.4392 -3.4392 -0.7983 -0.7983 4.5303 4.5303 4.8337 4.8337 7.9454 7.9454 9.3980 9.3980 9.6236 9.6236 14.0067 14.0067 k = 0.5243 0.2185 0.2438 ( 1355 PWs) bands (ev): -3.4229 -3.4229 -0.7903 -0.7903 4.4138 4.4138 4.8059 4.8059 8.0351 8.0351 9.3941 9.3941 9.6843 9.6843 14.0573 14.0573 k = 0.5278 0.2085 0.2495 ( 1355 PWs) bands (ev): -3.4041 -3.4041 -0.7814 -0.7814 4.2893 4.2893 4.7749 4.7749 8.1204 8.1204 9.4003 9.4003 9.7533 9.7533 14.1043 14.1043 k = 0.5312 0.1985 0.2552 ( 1351 PWs) bands (ev): -3.3828 -3.3828 -0.7715 -0.7715 4.1588 4.1588 4.7410 4.7410 8.1953 8.1953 9.4217 9.4217 9.8304 9.8304 14.1403 14.1403 k = 0.5347 0.1884 0.2608 ( 1347 PWs) bands (ev): -3.3591 -3.3591 -0.7608 -0.7608 4.0240 4.0240 4.7045 4.7045 8.2541 8.2541 9.4630 9.4630 9.9151 9.9151 14.1549 14.1549 k = 0.5382 0.1784 0.2665 ( 1345 PWs) bands (ev): -3.3329 -3.3329 -0.7494 -0.7494 3.8862 3.8862 4.6659 4.6659 8.2931 8.2931 9.5277 9.5277 10.0070 10.0070 14.1355 14.1355 k = 0.5417 0.1684 0.2722 ( 1349 PWs) bands (ev): -3.3042 -3.3042 -0.7376 -0.7376 3.7467 3.7467 4.6254 4.6254 8.3112 8.3112 9.6163 9.6163 10.1058 10.1058 14.0735 14.0735 k = 0.5451 0.1584 0.2778 ( 1349 PWs) bands (ev): -3.2731 -3.2731 -0.7254 -0.7254 3.6064 3.6064 4.5834 4.5834 8.3101 8.3101 9.7269 9.7269 10.2111 10.2111 13.9712 13.9712 k = 0.5486 0.1483 0.2835 ( 1351 PWs) bands (ev): -3.2397 -3.2397 -0.7132 -0.7132 3.4664 3.4664 4.5401 4.5401 8.2933 8.2933 9.8561 9.8561 10.3227 10.3227 13.8392 13.8392 k = 0.5521 0.1383 0.2892 ( 1353 PWs) bands (ev): -3.2038 -3.2038 -0.7011 -0.7011 3.3273 3.3273 4.4960 4.4960 8.2642 8.2642 10.0000 10.0000 10.4401 10.4401 13.6886 13.6886 k = 0.5556 0.1283 0.2948 ( 1351 PWs) bands (ev): -3.1655 -3.1655 -0.6895 -0.6895 3.1899 3.1899 4.4512 4.4512 8.2262 8.2262 10.1555 10.1555 10.5630 10.5630 13.5272 13.5272 k = 0.5590 0.1183 0.3005 ( 1351 PWs) bands (ev): -3.1250 -3.1250 -0.6787 -0.6787 3.0551 3.0551 4.4060 4.4060 8.1819 8.1819 10.3199 10.3199 10.6912 10.6912 13.3599 13.3599 k = 0.5625 0.1083 0.3062 ( 1347 PWs) bands (ev): -3.0821 -3.0821 -0.6690 -0.6690 2.9234 2.9234 4.3606 4.3606 8.1332 8.1332 10.4910 10.4910 10.8244 10.8244 13.1899 13.1899 k = 0.5660 0.0982 0.3119 ( 1351 PWs) bands (ev): -3.0370 -3.0370 -0.6609 -0.6609 2.7956 2.7956 4.3154 4.3154 8.0816 8.0816 10.6672 10.6672 10.9622 10.9622 13.0190 13.0190 k = 0.5694 0.0882 0.3175 ( 1347 PWs) bands (ev): -2.9896 -2.9896 -0.6549 -0.6549 2.6725 2.6725 4.2705 4.2705 8.0284 8.0284 10.8469 10.8469 11.1045 11.1045 12.8491 12.8491 k = 0.5729 0.0782 0.3232 ( 1347 PWs) bands (ev): -2.9401 -2.9401 -0.6514 -0.6514 2.5548 2.5548 4.2260 4.2260 7.9743 7.9743 11.0284 11.0284 11.2509 11.2509 12.6816 12.6816 k = 0.5764 0.0682 0.3289 ( 1344 PWs) bands (ev): -2.8885 -2.8885 -0.6511 -0.6511 2.4433 2.4433 4.1821 4.1821 7.9201 7.9201 11.2094 11.2094 11.4011 11.4011 12.5189 12.5189 k = 0.5799 0.0581 0.3345 ( 1343 PWs) bands (ev): -2.8349 -2.8349 -0.6544 -0.6544 2.3388 2.3388 4.1391 4.1391 7.8664 7.8664 11.3851 11.3851 11.5550 11.5550 12.3656 12.3656 k = 0.5833 0.0481 0.3402 ( 1338 PWs) bands (ev): -2.7794 -2.7794 -0.6621 -0.6621 2.2420 2.2420 4.0969 4.0969 7.8134 7.8134 11.5431 11.5431 11.7121 11.7121 12.2339 12.2339 k = 0.5868 0.0381 0.3459 ( 1338 PWs) bands (ev): -2.7221 -2.7221 -0.6745 -0.6745 2.1537 2.1537 4.0559 4.0559 7.7616 7.7616 11.6465 11.6465 11.8721 11.8721 12.1608 12.1608 k = 0.5903 0.0281 0.3515 ( 1339 PWs) bands (ev): -2.6632 -2.6632 -0.6923 -0.6923 2.0747 2.0747 4.0160 4.0160 7.7113 7.7113 11.6360 11.6360 12.0346 12.0346 12.2054 12.2054 k = 0.5938 0.0180 0.3572 ( 1337 PWs) bands (ev): -2.6029 -2.6029 -0.7157 -0.7157 2.0055 2.0055 3.9773 3.9773 7.6627 7.6627 11.5348 11.5348 12.1991 12.1991 12.3446 12.3446 k = 0.5972 0.0080 0.3629 ( 1337 PWs) bands (ev): -2.5415 -2.5415 -0.7449 -0.7449 1.9467 1.9467 3.9401 3.9401 7.6159 7.6159 11.3997 11.3997 12.3650 12.3650 12.5213 12.5213 k = 0.6007-0.0020 0.3686 ( 1333 PWs) bands (ev): -2.4792 -2.4792 -0.7798 -0.7798 1.8985 1.8985 3.9043 3.9043 7.5712 7.5712 11.2537 11.2537 12.5315 12.5315 12.7125 12.7125 k = 0.6042-0.0120 0.3742 ( 1337 PWs) bands (ev): -2.4166 -2.4166 -0.8201 -0.8201 1.8611 1.8611 3.8700 3.8700 7.5287 7.5287 11.1042 11.1042 12.6975 12.6975 12.9107 12.9107 k = 0.6076-0.0221 0.3799 ( 1339 PWs) bands (ev): -2.3544 -2.3544 -0.8650 -0.8650 1.8344 1.8344 3.8374 3.8374 7.4885 7.4885 10.9542 10.9542 12.8614 12.8614 13.1127 13.1127 k = 0.6111-0.0321 0.3856 ( 1341 PWs) bands (ev): -2.2934 -2.2934 -0.9132 -0.9132 1.8181 1.8181 3.8064 3.8064 7.4507 7.4507 10.8052 10.8052 13.0208 13.0208 13.3170 13.3170 k = 0.6146-0.0421 0.3912 ( 1345 PWs) bands (ev): -2.2350 -2.2350 -0.9632 -0.9632 1.8119 1.8119 3.7772 3.7772 7.4153 7.4153 10.6577 10.6577 13.1727 13.1727 13.5222 13.5222 k = 0.6181-0.0521 0.3969 ( 1346 PWs) bands (ev): -2.1809 -2.1809 -1.0125 -1.0125 1.8151 1.8151 3.7497 3.7497 7.3825 7.3825 10.5124 10.5124 13.3123 13.3123 13.7266 13.7266 k = 0.6215-0.0621 0.4026 ( 1346 PWs) bands (ev): -2.1337 -2.1337 -1.0580 -1.0580 1.8272 1.8272 3.7241 3.7241 7.3522 7.3522 10.3694 10.3694 13.4341 13.4341 13.9241 13.9241 k = 0.6250-0.0722 0.4082 ( 1350 PWs) bands (ev): -2.0965 -2.0965 -1.0958 -1.0958 1.8474 1.8474 3.7003 3.7003 7.3245 7.3245 10.2291 10.2291 13.5323 13.5323 14.0766 14.0766 k = 0.6250-0.0722 0.4082 ( 1350 PWs) bands (ev): -2.0965 -2.0965 -1.0958 -1.0958 1.8474 1.8474 3.7003 3.7003 7.3245 7.3245 10.2291 10.2291 13.5323 13.5323 14.0766 14.0766 k = 0.6190-0.0687 0.4180 ( 1342 PWs) bands (ev): -2.0952 -2.0952 -1.0963 -1.0963 1.8484 1.8484 3.6921 3.6921 7.3368 7.3368 10.2300 10.2300 13.4940 13.4940 14.1140 14.1140 k = 0.6131-0.0653 0.4277 ( 1342 PWs) bands (ev): -2.0913 -2.0913 -1.0980 -1.0980 1.8516 1.8516 3.6677 3.6677 7.3732 7.3732 10.2326 10.2326 13.4004 13.4004 14.0227 14.0227 k = 0.6071-0.0619 0.4374 ( 1342 PWs) bands (ev): -2.0848 -2.0848 -1.1007 -1.1007 1.8568 1.8568 3.6284 3.6284 7.4328 7.4328 10.2370 10.2370 13.2804 13.2804 13.8471 13.8471 k = 0.6012-0.0584 0.4471 ( 1339 PWs) bands (ev): -2.0756 -2.0756 -1.1046 -1.1046 1.8641 1.8641 3.5756 3.5756 7.5138 7.5138 10.2431 10.2431 13.1486 13.1486 13.6666 13.6666 k = 0.5952-0.0550 0.4568 ( 1339 PWs) bands (ev): -2.0638 -2.0638 -1.1099 -1.1099 1.8734 1.8734 3.5114 3.5114 7.6145 7.6145 10.2509 10.2509 13.0113 13.0113 13.4848 13.4848 k = 0.5893-0.0515 0.4666 ( 1339 PWs) bands (ev): -2.0495 -2.0495 -1.1165 -1.1165 1.8849 1.8849 3.4380 3.4380 7.7328 7.7328 10.2604 10.2604 12.8713 12.8713 13.3031 13.3031 k = 0.5833-0.0481 0.4763 ( 1343 PWs) bands (ev): -2.0325 -2.0325 -1.1247 -1.1247 1.8983 1.8983 3.3573 3.3573 7.8666 7.8666 10.2714 10.2714 12.7302 12.7302 13.1222 13.1222 k = 0.5774-0.0447 0.4860 ( 1343 PWs) bands (ev): -2.0129 -2.0129 -1.1346 -1.1346 1.9139 1.9139 3.2715 3.2715 8.0142 8.0142 10.2839 10.2839 12.5889 12.5889 12.9425 12.9425 k = 0.5714-0.0412 0.4957 ( 1350 PWs) bands (ev): -1.9907 -1.9907 -1.1464 -1.1464 1.9314 1.9314 3.1823 3.1823 8.1738 8.1738 10.2978 10.2978 12.4481 12.4481 12.7644 12.7644 k = 0.5655-0.0378 0.5055 ( 1350 PWs) bands (ev): -1.9659 -1.9659 -1.1604 -1.1604 1.9510 1.9510 3.0914 3.0914 8.3439 8.3439 10.3130 10.3130 12.3082 12.3082 12.5881 12.5881 k = 0.5595-0.0344 0.5152 ( 1348 PWs) bands (ev): -1.9385 -1.9385 -1.1768 -1.1768 1.9725 1.9725 3.0003 3.0003 8.5232 8.5232 10.3291 10.3291 12.1699 12.1699 12.4139 12.4139 k = 0.5536-0.0309 0.5249 ( 1344 PWs) bands (ev): -1.9085 -1.9085 -1.1958 -1.1958 1.9961 1.9961 2.9102 2.9102 8.7104 8.7104 10.3461 10.3461 12.0335 12.0335 12.2420 12.2420 k = 0.5476-0.0275 0.5346 ( 1346 PWs) bands (ev): -1.8759 -1.8759 -1.2176 -1.2176 2.0216 2.0216 2.8223 2.8223 8.9045 8.9045 10.3635 10.3635 11.8997 11.8997 12.0728 12.0728 k = 0.5417-0.0241 0.5443 ( 1346 PWs) bands (ev): -1.8408 -1.8408 -1.2426 -1.2426 2.0490 2.0490 2.7376 2.7376 9.1043 9.1043 10.3809 10.3809 11.7689 11.7689 11.9067 11.9067 k = 0.5357-0.0206 0.5541 ( 1350 PWs) bands (ev): -1.8030 -1.8030 -1.2710 -1.2710 2.0783 2.0783 2.6569 2.6569 9.3087 9.3087 10.3975 10.3975 11.6422 11.6422 11.7443 11.7443 k = 0.5298-0.0172 0.5638 ( 1350 PWs) bands (ev): -1.7627 -1.7627 -1.3029 -1.3029 2.1095 2.1095 2.5810 2.5810 9.5162 9.5162 10.4123 10.4123 11.5205 11.5205 11.5866 11.5866 k = 0.5238-0.0137 0.5735 ( 1342 PWs) bands (ev): -1.7198 -1.7198 -1.3387 -1.3387 2.1425 2.1425 2.5106 2.5106 9.7246 9.7246 10.4237 10.4237 11.4050 11.4050 11.4361 11.4361 k = 0.5179-0.0103 0.5832 ( 1344 PWs) bands (ev): -1.6744 -1.6744 -1.3784 -1.3784 2.1772 2.1772 2.4461 2.4461 9.9301 9.9301 10.4295 10.4295 11.2890 11.2890 11.3051 11.3051 k = 0.5119-0.0069 0.5929 ( 1348 PWs) bands (ev): -1.6264 -1.6264 -1.4223 -1.4223 2.2137 2.2137 2.3881 2.3881 10.1244 10.1244 10.4267 10.4267 11.1681 11.1681 11.2094 11.2094 k = 0.5060-0.0034 0.6027 ( 1348 PWs) bands (ev): -1.5758 -1.5758 -1.4703 -1.4703 2.2518 2.2518 2.3370 2.3370 10.2878 10.2878 10.4112 10.4112 11.0818 11.0818 11.1326 11.1326 k = 0.5000-0.0000 0.6124 ( 1348 PWs) bands (ev): -1.5255 -1.5255 -1.5199 -1.5199 2.2858 2.2858 2.2986 2.2986 10.3794 10.3794 10.3796 10.3796 11.0664 11.0664 11.0830 11.0830 k = 0.5000-0.0000 0.6124 ( 1348 PWs) bands (ev): -1.5255 -1.5255 -1.5199 -1.5199 2.2858 2.2858 2.2986 2.2986 10.3794 10.3794 10.3796 10.3796 11.0664 11.0664 11.0830 11.0830 k = 0.5000 0.0070 0.6024 ( 1348 PWs) bands (ev): -1.6018 -1.6018 -1.4443 -1.4443 2.2352 2.2352 2.3538 2.3538 10.3142 10.3142 10.4284 10.4284 11.0206 11.0206 11.1506 11.1506 k = 0.5000 0.0141 0.5925 ( 1348 PWs) bands (ev): -1.6811 -1.6811 -1.3671 -1.3671 2.1837 2.1837 2.4191 2.4191 10.2409 10.2409 10.4491 10.4491 11.0007 11.0007 11.2391 11.2391 k = 0.5000 0.0211 0.5825 ( 1344 PWs) bands (ev): -1.7605 -1.7605 -1.2914 -1.2914 2.1377 2.1377 2.4882 2.4882 10.1643 10.1643 10.4346 10.4346 11.0211 11.0211 11.3364 11.3364 k = 0.5000 0.0282 0.5725 ( 1346 PWs) bands (ev): -1.8396 -1.8396 -1.2177 -1.2177 2.0977 2.0977 2.5607 2.5607 10.0872 10.0872 10.3900 10.3900 11.0767 11.0767 11.4396 11.4396 k = 0.5000 0.0352 0.5626 ( 1346 PWs) bands (ev): -1.9181 -1.9181 -1.1466 -1.1466 2.0644 2.0644 2.6363 2.6363 10.0110 10.0110 10.3268 10.3268 11.1563 11.1563 11.5474 11.5474 k = 0.5000 0.0422 0.5526 ( 1346 PWs) bands (ev): -1.9959 -1.9959 -1.0785 -1.0785 2.0382 2.0382 2.7146 2.7146 9.9366 9.9366 10.2535 10.2535 11.2511 11.2511 11.6587 11.6587 k = 0.5000 0.0493 0.5427 ( 1348 PWs) bands (ev): -2.0727 -2.0727 -1.0141 -1.0141 2.0199 2.0199 2.7952 2.7952 9.8646 9.8646 10.1753 10.1753 11.3558 11.3558 11.7730 11.7730 k = 0.5000 0.0563 0.5327 ( 1344 PWs) bands (ev): -2.1484 -2.1484 -0.9539 -0.9539 2.0100 2.0100 2.8779 2.8779 9.7955 9.7955 10.0950 10.0950 11.4678 11.4678 11.8899 11.8899 k = 0.5000 0.0634 0.5228 ( 1344 PWs) bands (ev): -2.2228 -2.2228 -0.8983 -0.8983 2.0089 2.0089 2.9623 2.9623 9.7294 9.7294 10.0140 10.0140 11.5855 11.5855 12.0090 12.0090 k = 0.5000 0.0704 0.5128 ( 1342 PWs) bands (ev): -2.2957 -2.2957 -0.8479 -0.8479 2.0172 2.0172 3.0482 3.0482 9.6667 9.6667 9.9332 9.9332 11.7079 11.7079 12.1302 12.1302 k = 0.5000 0.0774 0.5028 ( 1338 PWs) bands (ev): -2.3671 -2.3671 -0.8031 -0.8031 2.0352 2.0352 3.1353 3.1353 9.6075 9.6075 9.8532 9.8532 11.8345 11.8345 12.2532 12.2532 k = 0.5000 0.0845 0.4929 ( 1340 PWs) bands (ev): -2.4367 -2.4367 -0.7640 -0.7640 2.0632 2.0632 3.2233 3.2233 9.5521 9.5521 9.7743 9.7743 11.9649 11.9649 12.3777 12.3777 k = 0.5000 0.0915 0.4829 ( 1340 PWs) bands (ev): -2.5047 -2.5047 -0.7308 -0.7308 2.1012 2.1012 3.3119 3.3119 9.5004 9.5004 9.6966 9.6966 12.0987 12.0987 12.5037 12.5037 k = 0.5000 0.0986 0.4730 ( 1338 PWs) bands (ev): -2.5707 -2.5707 -0.7035 -0.7035 2.1493 2.1493 3.4009 3.4009 9.4527 9.4527 9.6202 9.6202 12.2358 12.2358 12.6307 12.6307 k = 0.5000 0.1056 0.4630 ( 1344 PWs) bands (ev): -2.6348 -2.6348 -0.6819 -0.6819 2.2072 2.2072 3.4899 3.4899 9.4091 9.4091 9.5451 9.5451 12.3760 12.3760 12.7586 12.7586 k = 0.5000 0.1127 0.4531 ( 1344 PWs) bands (ev): -2.6969 -2.6969 -0.6657 -0.6657 2.2746 2.2746 3.5786 3.5786 9.3696 9.3696 9.4714 9.4714 12.5188 12.5188 12.8869 12.8869 k = 0.5000 0.1197 0.4431 ( 1346 PWs) bands (ev): -2.7569 -2.7569 -0.6545 -0.6545 2.3510 2.3510 3.6667 3.6667 9.3343 9.3343 9.3991 9.3991 12.6607 12.6607 12.8158 12.8158 k = 0.5000 0.1267 0.4331 ( 1344 PWs) bands (ev): -2.8148 -2.8148 -0.6479 -0.6479 2.4360 2.4360 3.7540 3.7540 9.3027 9.3027 9.3286 9.3286 12.5668 12.5668 12.8206 12.8207 k = 0.5000 0.1338 0.4232 ( 1350 PWs) bands (ev): -2.8705 -2.8705 -0.6454 -0.6454 2.5288 2.5288 3.8402 3.8402 9.2553 9.2553 9.2793 9.2793 12.3336 12.3336 12.9706 12.9706 k = 0.5000 0.1408 0.4132 ( 1356 PWs) bands (ev): -2.9240 -2.9240 -0.6464 -0.6464 2.6289 2.6289 3.9248 3.9248 9.1866 9.1866 9.2565 9.2565 12.1025 12.1025 13.1252 13.1252 k = 0.5000 0.1479 0.4033 ( 1356 PWs) bands (ev): -2.9751 -2.9751 -0.6503 -0.6503 2.7357 2.7357 4.0076 4.0076 9.1176 9.1176 9.2389 9.2389 11.8754 11.8754 13.2828 13.2828 k = 0.5000 0.1549 0.3933 ( 1350 PWs) bands (ev): -3.0240 -3.0240 -0.6567 -0.6567 2.8484 2.8484 4.0884 4.0884 9.0487 9.0487 9.2261 9.2261 11.6532 11.6532 13.4433 13.4433 k = 0.5000 0.1619 0.3834 ( 1348 PWs) bands (ev): -3.0706 -3.0706 -0.6652 -0.6652 2.9665 2.9665 4.1668 4.1668 8.9795 8.9795 9.2177 9.2177 11.4367 11.4367 13.6064 13.6064 k = 0.5000 0.1690 0.3734 ( 1348 PWs) bands (ev): -3.1148 -3.1148 -0.6751 -0.6751 3.0892 3.0892 4.2424 4.2424 8.9096 8.9096 9.2138 9.2138 11.2267 11.2267 13.7720 13.7720 k = 0.5000 0.1760 0.3634 ( 1350 PWs) bands (ev): -3.1565 -3.1565 -0.6863 -0.6863 3.2159 3.2159 4.3151 4.3151 8.8383 8.8383 9.2141 9.2141 11.0243 11.0243 13.9392 13.9392 k = 0.5000 0.1831 0.3535 ( 1352 PWs) bands (ev): -3.1959 -3.1959 -0.6982 -0.6982 3.3459 3.3459 4.3845 4.3845 8.7651 8.7651 9.2186 9.2186 10.8304 10.8304 14.0515 14.0515 k = 0.5000 0.1901 0.3435 ( 1352 PWs) bands (ev): -3.2328 -3.2328 -0.7105 -0.7105 3.4786 3.4786 4.4503 4.4503 8.6893 8.6893 9.2269 9.2269 10.6462 10.6462 14.1225 14.1225 k = 0.5000 0.1971 0.3336 ( 1344 PWs) bands (ev): -3.2672 -3.2672 -0.7230 -0.7230 3.6132 3.6132 4.5125 4.5125 8.6102 8.6102 9.2388 9.2388 10.4729 10.4729 14.1736 14.1736 k = 0.5000 0.2042 0.3236 ( 1344 PWs) bands (ev): -3.2992 -3.2992 -0.7354 -0.7354 3.7489 3.7489 4.5706 4.5706 8.5272 8.5272 9.2538 9.2538 10.3117 10.3117 14.2023 14.2023 k = 0.5000 0.2112 0.3137 ( 1350 PWs) bands (ev): -3.3286 -3.3286 -0.7476 -0.7476 3.8848 3.8848 4.6247 4.6247 8.4398 8.4398 9.2715 9.2715 10.1638 10.1638 14.2079 14.2079 k = 0.5000 0.2183 0.3037 ( 1348 PWs) bands (ev): -3.3556 -3.3556 -0.7592 -0.7592 4.0199 4.0199 4.6744 4.6744 8.3481 8.3481 9.2913 9.2913 10.0302 10.0302 14.1923 14.1923 k = 0.5000 0.2253 0.2937 ( 1350 PWs) bands (ev): -3.3800 -3.3800 -0.7701 -0.7701 4.1529 4.1529 4.7196 4.7196 8.2526 8.2526 9.3126 9.3126 9.9113 9.9113 14.1597 14.1597 k = 0.5000 0.2323 0.2838 ( 1350 PWs) bands (ev): -3.4018 -3.4018 -0.7803 -0.7803 4.2824 4.2824 4.7603 4.7603 8.1542 8.1542 9.3348 9.3348 9.8074 9.8074 14.1153 14.1153 k = 0.5000 0.2394 0.2738 ( 1354 PWs) bands (ev): -3.4212 -3.4212 -0.7895 -0.7895 4.4068 4.4068 4.7964 4.7964 8.0550 8.0550 9.3570 9.3570 9.7184 9.7184 14.0644 14.0644 k = 0.5000 0.2464 0.2639 ( 1352 PWs) bands (ev): -3.4379 -3.4379 -0.7977 -0.7977 4.5237 4.5237 4.8279 4.8279 7.9575 7.9575 9.3784 9.3784 9.6437 9.6437 14.0117 14.0117 k = 0.5000 0.2535 0.2539 ( 1356 PWs) bands (ev): -3.4521 -3.4521 -0.8048 -0.8048 4.6308 4.6308 4.8547 4.8547 7.8648 7.8648 9.3983 9.3983 9.5825 9.5825 13.9611 13.9611 k = 0.5000 0.2605 0.2440 ( 1360 PWs) bands (ev): -3.4637 -3.4637 -0.8106 -0.8106 4.7249 4.7249 4.8770 4.8770 7.7808 7.7808 9.4157 9.4157 9.5339 9.5339 13.9159 13.9159 k = 0.5000 0.2676 0.2340 ( 1358 PWs) bands (ev): -3.4728 -3.4728 -0.8152 -0.8152 4.8025 4.8025 4.8950 4.8950 7.7094 7.7094 9.4299 9.4299 9.4974 9.4974 13.8783 13.8783 k = 0.5000 0.2746 0.2240 ( 1352 PWs) bands (ev): -3.4792 -3.4792 -0.8186 -0.8186 4.8591 4.8591 4.9098 4.9098 7.6548 7.6548 9.4399 9.4399 9.4725 9.4725 13.8503 13.8503 k = 0.5000 0.2816 0.2141 ( 1350 PWs) bands (ev): -3.4831 -3.4831 -0.8206 -0.8206 4.8901 4.8901 4.9232 4.9232 7.6203 7.6203 9.4438 9.4438 9.4600 9.4600 13.8329 13.8329 k = 0.5000 0.2887 0.2041 ( 1350 PWs) bands (ev): -3.4844 -3.4844 -0.8213 -0.8213 4.8983 4.8983 4.9299 4.9299 7.6085 7.6085 9.4433 9.4433 9.4578 9.4578 13.8271 13.8271 k = 0.5000 0.2887 0.2041 ( 1350 PWs) bands (ev): -3.4844 -3.4844 -0.8213 -0.8213 4.8983 4.8983 4.9299 4.9299 7.6085 7.6085 9.4433 9.4433 9.4578 9.4578 13.8271 13.8271 k = 0.4965 0.2867 0.2155 ( 1350 PWs) bands (ev): -3.4831 -3.4831 -0.8206 -0.8206 4.8903 4.8903 4.9233 4.9233 7.6200 7.6200 9.4438 9.4438 9.4600 9.4600 13.8328 13.8328 k = 0.4931 0.2847 0.2268 ( 1352 PWs) bands (ev): -3.4794 -3.4794 -0.8186 -0.8186 4.8603 4.8603 4.9102 4.9102 7.6535 7.6535 9.4402 9.4402 9.4718 9.4718 13.8496 13.8496 k = 0.4896 0.2827 0.2381 ( 1359 PWs) bands (ev): -3.4731 -3.4731 -0.8154 -0.8154 4.8050 4.8050 4.8959 4.8959 7.7068 7.7068 9.4314 9.4314 9.4952 9.4952 13.8770 13.8770 k = 0.4861 0.2807 0.2495 ( 1357 PWs) bands (ev): -3.4643 -3.4643 -0.8109 -0.8109 4.7290 4.7290 4.8788 4.8788 7.7761 7.7761 9.4198 9.4198 9.5287 9.5287 13.9136 13.9136 k = 0.4826 0.2787 0.2608 ( 1361 PWs) bands (ev): -3.4530 -3.4530 -0.8052 -0.8052 4.6363 4.6363 4.8581 4.8581 7.8573 7.8573 9.4078 9.4078 9.5716 9.5716 13.9577 13.9577 k = 0.4792 0.2766 0.2722 ( 1357 PWs) bands (ev): -3.4392 -3.4392 -0.7983 -0.7983 4.5303 4.5303 4.8337 4.8337 7.9454 7.9454 9.3980 9.3980 9.6236 9.6236 14.0067 14.0067 k = 0.4757 0.2746 0.2835 ( 1355 PWs) bands (ev): -3.4229 -3.4229 -0.7903 -0.7903 4.4138 4.4138 4.8059 4.8059 8.0351 8.0351 9.3941 9.3941 9.6843 9.6843 14.0573 14.0573 k = 0.4722 0.2726 0.2948 ( 1355 PWs) bands (ev): -3.4041 -3.4041 -0.7814 -0.7814 4.2893 4.2893 4.7749 4.7749 8.1204 8.1204 9.4003 9.4003 9.7533 9.7533 14.1043 14.1043 k = 0.4688 0.2706 0.3062 ( 1351 PWs) bands (ev): -3.3828 -3.3828 -0.7715 -0.7715 4.1588 4.1588 4.7410 4.7410 8.1953 8.1953 9.4217 9.4217 9.8304 9.8304 14.1403 14.1403 k = 0.4653 0.2686 0.3175 ( 1347 PWs) bands (ev): -3.3591 -3.3591 -0.7608 -0.7608 4.0240 4.0240 4.7045 4.7045 8.2541 8.2541 9.4630 9.4630 9.9151 9.9151 14.1549 14.1549 k = 0.4618 0.2666 0.3289 ( 1345 PWs) bands (ev): -3.3329 -3.3329 -0.7494 -0.7494 3.8862 3.8862 4.6659 4.6659 8.2931 8.2931 9.5277 9.5277 10.0070 10.0070 14.1355 14.1355 k = 0.4583 0.2646 0.3402 ( 1349 PWs) bands (ev): -3.3042 -3.3042 -0.7376 -0.7376 3.7467 3.7467 4.6254 4.6254 8.3112 8.3112 9.6163 9.6163 10.1058 10.1058 14.0735 14.0735 k = 0.4549 0.2626 0.3515 ( 1349 PWs) bands (ev): -3.2731 -3.2731 -0.7254 -0.7254 3.6064 3.6064 4.5834 4.5834 8.3101 8.3101 9.7269 9.7269 10.2111 10.2111 13.9712 13.9712 k = 0.4514 0.2606 0.3629 ( 1351 PWs) bands (ev): -3.2397 -3.2397 -0.7132 -0.7132 3.4664 3.4664 4.5401 4.5401 8.2933 8.2933 9.8561 9.8561 10.3227 10.3227 13.8392 13.8392 k = 0.4479 0.2586 0.3742 ( 1353 PWs) bands (ev): -3.2038 -3.2038 -0.7011 -0.7011 3.3273 3.3273 4.4960 4.4960 8.2642 8.2642 10.0000 10.0000 10.4401 10.4401 13.6886 13.6886 k = 0.4444 0.2566 0.3856 ( 1351 PWs) bands (ev): -3.1655 -3.1655 -0.6895 -0.6895 3.1899 3.1899 4.4511 4.4511 8.2262 8.2262 10.1555 10.1555 10.5630 10.5630 13.5272 13.5272 k = 0.4410 0.2546 0.3969 ( 1351 PWs) bands (ev): -3.1250 -3.1250 -0.6787 -0.6787 3.0551 3.0551 4.4060 4.4060 8.1819 8.1819 10.3199 10.3199 10.6912 10.6912 13.3599 13.3599 k = 0.4375 0.2526 0.4082 ( 1347 PWs) bands (ev): -3.0821 -3.0821 -0.6690 -0.6690 2.9234 2.9234 4.3606 4.3606 8.1332 8.1332 10.4910 10.4910 10.8244 10.8244 13.1899 13.1899 k = 0.4340 0.2506 0.4196 ( 1351 PWs) bands (ev): -3.0370 -3.0370 -0.6609 -0.6609 2.7956 2.7956 4.3154 4.3154 8.0816 8.0816 10.6672 10.6672 10.9622 10.9622 13.0190 13.0190 k = 0.4306 0.2486 0.4309 ( 1347 PWs) bands (ev): -2.9896 -2.9896 -0.6549 -0.6549 2.6725 2.6725 4.2705 4.2705 8.0284 8.0284 10.8469 10.8469 11.1045 11.1045 12.8491 12.8491 k = 0.4271 0.2466 0.4423 ( 1347 PWs) bands (ev): -2.9401 -2.9401 -0.6514 -0.6514 2.5548 2.5548 4.2260 4.2260 7.9743 7.9743 11.0284 11.0284 11.2509 11.2509 12.6816 12.6816 k = 0.4236 0.2446 0.4536 ( 1344 PWs) bands (ev): -2.8885 -2.8885 -0.6511 -0.6511 2.4433 2.4433 4.1821 4.1821 7.9201 7.9201 11.2094 11.2094 11.4011 11.4011 12.5189 12.5189 k = 0.4201 0.2426 0.4649 ( 1343 PWs) bands (ev): -2.8349 -2.8349 -0.6544 -0.6544 2.3388 2.3388 4.1391 4.1391 7.8664 7.8664 11.3851 11.3851 11.5550 11.5550 12.3656 12.3656 k = 0.4167 0.2406 0.4763 ( 1338 PWs) bands (ev): -2.7794 -2.7794 -0.6621 -0.6621 2.2420 2.2420 4.0969 4.0969 7.8134 7.8134 11.5431 11.5431 11.7121 11.7121 12.2339 12.2339 k = 0.4132 0.2386 0.4876 ( 1338 PWs) bands (ev): -2.7221 -2.7221 -0.6745 -0.6745 2.1537 2.1537 4.0559 4.0559 7.7616 7.7616 11.6465 11.6465 11.8721 11.8721 12.1608 12.1608 k = 0.4097 0.2366 0.4990 ( 1339 PWs) bands (ev): -2.6632 -2.6632 -0.6923 -0.6923 2.0747 2.0747 4.0160 4.0160 7.7113 7.7113 11.6360 11.6360 12.0346 12.0346 12.2054 12.2054 k = 0.4062 0.2345 0.5103 ( 1337 PWs) bands (ev): -2.6029 -2.6029 -0.7157 -0.7157 2.0055 2.0055 3.9773 3.9773 7.6627 7.6627 11.5348 11.5348 12.1991 12.1991 12.3446 12.3446 k = 0.4028 0.2325 0.5217 ( 1337 PWs) bands (ev): -2.5415 -2.5415 -0.7449 -0.7449 1.9467 1.9467 3.9401 3.9401 7.6159 7.6159 11.3997 11.3997 12.3650 12.3650 12.5213 12.5213 k = 0.3993 0.2305 0.5330 ( 1333 PWs) bands (ev): -2.4792 -2.4792 -0.7798 -0.7798 1.8985 1.8985 3.9043 3.9043 7.5712 7.5712 11.2537 11.2537 12.5315 12.5315 12.7125 12.7125 k = 0.3958 0.2285 0.5443 ( 1337 PWs) bands (ev): -2.4166 -2.4166 -0.8201 -0.8201 1.8611 1.8611 3.8700 3.8700 7.5287 7.5287 11.1042 11.1042 12.6975 12.6975 12.9107 12.9107 k = 0.3924 0.2265 0.5557 ( 1339 PWs) bands (ev): -2.3544 -2.3544 -0.8650 -0.8650 1.8344 1.8344 3.8374 3.8374 7.4885 7.4885 10.9542 10.9542 12.8614 12.8614 13.1127 13.1127 k = 0.3889 0.2245 0.5670 ( 1341 PWs) bands (ev): -2.2934 -2.2934 -0.9132 -0.9132 1.8181 1.8181 3.8064 3.8064 7.4507 7.4507 10.8052 10.8052 13.0208 13.0208 13.3170 13.3170 k = 0.3854 0.2225 0.5784 ( 1345 PWs) bands (ev): -2.2350 -2.2350 -0.9632 -0.9632 1.8119 1.8119 3.7772 3.7772 7.4153 7.4153 10.6577 10.6577 13.1727 13.1727 13.5222 13.5222 k = 0.3819 0.2205 0.5897 ( 1346 PWs) bands (ev): -2.1809 -2.1809 -1.0125 -1.0125 1.8151 1.8151 3.7497 3.7497 7.3825 7.3825 10.5124 10.5124 13.3123 13.3123 13.7266 13.7266 k = 0.3785 0.2185 0.6010 ( 1346 PWs) bands (ev): -2.1337 -2.1337 -1.0580 -1.0580 1.8272 1.8272 3.7241 3.7241 7.3522 7.3522 10.3694 10.3694 13.4341 13.4341 13.9241 13.9241 k = 0.3750 0.2165 0.6124 ( 1350 PWs) bands (ev): -2.0965 -2.0965 -1.0958 -1.0958 1.8474 1.8474 3.7003 3.7003 7.3245 7.3245 10.2291 10.2291 13.5323 13.5323 14.0766 14.0766 k = 0.6250-0.0722 0.4082 ( 1350 PWs) bands (ev): -2.0965 -2.0965 -1.0958 -1.0958 1.8474 1.8474 3.7003 3.7003 7.3245 7.3245 10.2291 10.2291 13.5323 13.5323 14.0766 14.0766 k = 0.6190-0.0825 0.4082 ( 1342 PWs) bands (ev): -2.0458 -2.0458 -1.1502 -1.1502 1.8922 1.8922 3.6621 3.6621 7.2803 7.2803 9.9924 9.9924 13.6789 13.6789 14.2294 14.2294 k = 0.6131-0.0928 0.4082 ( 1342 PWs) bands (ev): -1.9991 -1.9991 -1.2019 -1.2019 1.9442 1.9442 3.6255 3.6255 7.2380 7.2380 9.7588 9.7588 13.8266 13.8266 14.3845 14.3845 k = 0.6071-0.1031 0.4082 ( 1342 PWs) bands (ev): -1.9565 -1.9565 -1.2511 -1.2511 2.0030 2.0030 3.5905 3.5905 7.1976 7.1976 9.5288 9.5288 13.9754 13.9754 14.5416 14.5416 k = 0.6012-0.1134 0.4082 ( 1348 PWs) bands (ev): -1.9180 -1.9180 -1.2976 -1.2976 2.0683 2.0683 3.5573 3.5573 7.1592 7.1592 9.3027 9.3027 14.1250 14.1250 14.6996 14.6996 k = 0.5952-0.1237 0.4082 ( 1342 PWs) bands (ev): -1.8833 -1.8833 -1.3414 -1.3414 2.1396 2.1396 3.5258 3.5258 7.1229 7.1229 9.0811 9.0811 14.2752 14.2752 14.8462 14.8462 k = 0.5893-0.1340 0.4082 ( 1338 PWs) bands (ev): -1.8523 -1.8523 -1.3826 -1.3826 2.2164 2.2164 3.4961 3.4961 7.0886 7.0886 8.8644 8.8644 14.4257 14.4257 14.9661 14.9661 k = 0.5833-0.1443 0.4082 ( 1338 PWs) bands (ev): -1.8248 -1.8248 -1.4212 -1.4212 2.2980 2.2980 3.4682 3.4682 7.0564 7.0564 8.6531 8.6531 14.5763 14.5763 15.0815 15.0815 k = 0.5774-0.1546 0.4082 ( 1336 PWs) bands (ev): -1.8006 -1.8006 -1.4571 -1.4571 2.3838 2.3838 3.4422 3.4422 7.0263 7.0263 8.4478 8.4478 14.7266 14.7266 15.1948 15.1948 k = 0.5714-0.1650 0.4082 ( 1338 PWs) bands (ev): -1.7794 -1.7794 -1.4904 -1.4904 2.4728 2.4728 3.4180 3.4180 6.9983 6.9983 8.2491 8.2491 14.8760 14.8760 15.3055 15.3055 k = 0.5655-0.1753 0.4082 ( 1334 PWs) bands (ev): -1.7609 -1.7609 -1.5210 -1.5210 2.5640 2.5640 3.3956 3.3956 6.9725 6.9725 8.0580 8.0580 15.0239 15.0239 15.4134 15.4134 k = 0.5595-0.1856 0.4082 ( 1332 PWs) bands (ev): -1.7451 -1.7451 -1.5490 -1.5490 2.6564 2.6564 3.3751 3.3751 6.9489 6.9489 7.8752 7.8752 15.1697 15.1697 15.5175 15.5175 k = 0.5536-0.1959 0.4082 ( 1332 PWs) bands (ev): -1.7315 -1.7315 -1.5743 -1.5743 2.7486 2.7486 3.3566 3.3566 6.9275 6.9275 7.7019 7.7019 15.3123 15.3123 15.6173 15.6173 k = 0.5476-0.2062 0.4082 ( 1332 PWs) bands (ev): -1.7200 -1.7200 -1.5970 -1.5970 2.8392 2.8392 3.3399 3.3399 6.9083 6.9083 7.5394 7.5394 15.4506 15.4506 15.7116 15.7116 k = 0.5417-0.2165 0.4082 ( 1344 PWs) bands (ev): -1.7104 -1.7104 -1.6170 -1.6170 2.9265 2.9265 3.3252 3.3252 6.8914 6.8914 7.3891 7.3891 15.5830 15.5830 15.7994 15.7994 k = 0.5357-0.2268 0.4082 ( 1344 PWs) bands (ev): -1.7024 -1.7024 -1.6343 -1.6343 3.0086 3.0086 3.3124 3.3124 6.8766 6.8766 7.2526 7.2526 15.7077 15.7077 15.8795 15.8795 k = 0.5298-0.2371 0.4082 ( 1344 PWs) bands (ev): -1.6960 -1.6960 -1.6490 -1.6490 3.0835 3.0835 3.3016 3.3016 6.8642 6.8642 7.1320 7.1320 15.8222 15.8222 15.9507 15.9507 k = 0.5238-0.2474 0.4082 ( 1348 PWs) bands (ev): -1.6909 -1.6909 -1.6610 -1.6610 3.1491 3.1491 3.2927 3.2927 6.8539 6.8539 7.0293 7.0293 15.9234 15.9234 16.0116 16.0116 k = 0.5179-0.2577 0.4082 ( 1352 PWs) bands (ev): -1.6871 -1.6871 -1.6703 -1.6703 3.2031 3.2031 3.2858 3.2858 6.8460 6.8460 6.9465 6.9465 16.0080 16.0080 16.0607 16.0607 k = 0.5119-0.2681 0.4082 ( 1352 PWs) bands (ev): -1.6844 -1.6844 -1.6770 -1.6770 3.2434 3.2434 3.2809 3.2809 6.8403 6.8403 6.8856 6.8856 16.0722 16.0722 16.0968 16.0968 k = 0.5060-0.2784 0.4082 ( 1352 PWs) bands (ev): -1.6828 -1.6828 -1.6810 -1.6810 3.2684 3.2684 3.2779 3.2779 6.8369 6.8369 6.8483 6.8483 16.1125 16.1125 16.1190 16.1190 k = 0.5000-0.2887 0.4082 ( 1362 PWs) bands (ev): -1.6823 -1.6823 -1.6823 -1.6823 3.2769 3.2769 3.2769 3.2769 6.8358 6.8358 6.8358 6.8358 16.1263 16.1263 16.1263 16.1263 Writing output data file Si.save init_run : 0.08s CPU 0.76s WALL ( 1 calls) electrons : 21.05s CPU 21.80s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 21.04s CPU 21.80s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.01s WALL ( 385 calls) cegterg : 19.05s CPU 19.65s WALL ( 386 calls) Called by sum_band: Called by *egterg: h_psi : 8.97s CPU 9.24s WALL ( 5728 calls) s_psi : 0.56s CPU 0.56s WALL ( 5728 calls) g_psi : 0.02s CPU 0.03s WALL ( 4957 calls) cdiaghg : 9.01s CPU 9.30s WALL ( 5342 calls) cegterg:over : 0.55s CPU 0.61s WALL ( 4957 calls) cegterg:upda : 0.48s CPU 0.45s WALL ( 4957 calls) cegterg:last : 0.27s CPU 0.26s WALL ( 1175 calls) cdiaghg:chol : 0.46s CPU 0.53s WALL ( 5342 calls) cdiaghg:inve : 0.12s CPU 0.12s WALL ( 5342 calls) cdiaghg:para : 0.64s CPU 0.68s WALL ( 10684 calls) Called by h_psi: h_psi:vloc : 7.77s CPU 7.96s WALL ( 5728 calls) h_psi:vnl : 1.18s CPU 1.27s WALL ( 5728 calls) add_vuspsi : 0.69s CPU 0.72s WALL ( 5728 calls) General routines calbec : 0.48s CPU 0.53s WALL ( 5728 calls) fft : 0.00s CPU 0.00s WALL ( 15 calls) fftw : 7.32s CPU 7.51s WALL ( 241012 calls) davcio : 0.07s CPU 0.07s WALL ( 770 calls) Parallel routines fft_scatter : 4.37s CPU 4.64s WALL ( 241027 calls) PWSCF : 25.99s CPU 38.38s WALL This run was terminated on: 21:15:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=