Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:47:53 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: ./InP.save/ file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 21 16 5 397 257 43 Max 22 17 6 403 273 48 Sum 769 595 187 14361 9505 1639 bravais-lattice index = 14 lattice parameter (alat) = 7.2437 a.u. unit-cell volume = 268.7663 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 217.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.243747 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 In 13.00 114.81800 In( 1.00) P 5.00 30.97380 P( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 386 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025907 k( 2) = ( 0.0086207 -0.0049772 0.0070388), wk = 0.0025907 k( 3) = ( 0.0172414 -0.0099543 0.0140775), wk = 0.0025907 k( 4) = ( 0.0258621 -0.0149315 0.0211163), wk = 0.0025907 k( 5) = ( 0.0344828 -0.0199086 0.0281551), wk = 0.0025907 k( 6) = ( 0.0431035 -0.0248858 0.0351938), wk = 0.0025907 k( 7) = ( 0.0517241 -0.0298629 0.0422326), wk = 0.0025907 k( 8) = ( 0.0603448 -0.0348401 0.0492713), wk = 0.0025907 k( 9) = ( 0.0689655 -0.0398173 0.0563101), wk = 0.0025907 k( 10) = ( 0.0775862 -0.0447944 0.0633489), wk = 0.0025907 k( 11) = ( 0.0862069 -0.0497716 0.0703876), wk = 0.0025907 k( 12) = ( 0.0948276 -0.0547487 0.0774264), wk = 0.0025907 k( 13) = ( 0.1034483 -0.0597259 0.0844652), wk = 0.0025907 k( 14) = ( 0.1120690 -0.0647030 0.0915039), wk = 0.0025907 k( 15) = ( 0.1206897 -0.0696802 0.0985427), wk = 0.0025907 k( 16) = ( 0.1293103 -0.0746574 0.1055815), wk = 0.0025907 k( 17) = ( 0.1379310 -0.0796345 0.1126202), wk = 0.0025907 k( 18) = ( 0.1465517 -0.0846117 0.1196590), wk = 0.0025907 k( 19) = ( 0.1551724 -0.0895888 0.1266977), wk = 0.0025907 k( 20) = ( 0.1637931 -0.0945660 0.1337365), wk = 0.0025907 k( 21) = ( 0.1724138 -0.0995431 0.1407753), wk = 0.0025907 k( 22) = ( 0.1810345 -0.1045203 0.1478140), wk = 0.0025907 k( 23) = ( 0.1896552 -0.1094975 0.1548528), wk = 0.0025907 k( 24) = ( 0.1982759 -0.1144746 0.1618916), wk = 0.0025907 k( 25) = ( 0.2068966 -0.1194518 0.1689303), wk = 0.0025907 k( 26) = ( 0.2155172 -0.1244289 0.1759691), wk = 0.0025907 k( 27) = ( 0.2241379 -0.1294061 0.1830079), wk = 0.0025907 k( 28) = ( 0.2327586 -0.1343833 0.1900466), wk = 0.0025907 k( 29) = ( 0.2413793 -0.1393604 0.1970854), wk = 0.0025907 k( 30) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0025907 k( 31) = ( 0.2586207 -0.1493147 0.2111629), wk = 0.0025907 k( 32) = ( 0.2672414 -0.1542919 0.2182017), wk = 0.0025907 k( 33) = ( 0.2758621 -0.1592690 0.2252404), wk = 0.0025907 k( 34) = ( 0.2844828 -0.1642462 0.2322792), wk = 0.0025907 k( 35) = ( 0.2931034 -0.1692234 0.2393180), wk = 0.0025907 k( 36) = ( 0.3017241 -0.1742005 0.2463567), wk = 0.0025907 k( 37) = ( 0.3103448 -0.1791777 0.2533955), wk = 0.0025907 k( 38) = ( 0.3189655 -0.1841548 0.2604343), wk = 0.0025907 k( 39) = ( 0.3275862 -0.1891320 0.2674730), wk = 0.0025907 k( 40) = ( 0.3362069 -0.1941091 0.2745118), wk = 0.0025907 k( 41) = ( 0.3448276 -0.1990863 0.2815505), wk = 0.0025907 k( 42) = ( 0.3534483 -0.2040635 0.2885893), wk = 0.0025907 k( 43) = ( 0.3620690 -0.2090406 0.2956281), wk = 0.0025907 k( 44) = ( 0.3706897 -0.2140178 0.3026668), wk = 0.0025907 k( 45) = ( 0.3793103 -0.2189949 0.3097056), wk = 0.0025907 k( 46) = ( 0.3879310 -0.2239721 0.3167444), wk = 0.0025907 k( 47) = ( 0.3965517 -0.2289492 0.3237831), wk = 0.0025907 k( 48) = ( 0.4051724 -0.2339264 0.3308219), wk = 0.0025907 k( 49) = ( 0.4137931 -0.2389036 0.3378607), wk = 0.0025907 k( 50) = ( 0.4224138 -0.2438807 0.3448994), wk = 0.0025907 k( 51) = ( 0.4310345 -0.2488579 0.3519382), wk = 0.0025907 k( 52) = ( 0.4396552 -0.2538350 0.3589769), wk = 0.0025907 k( 53) = ( 0.4482759 -0.2588122 0.3660157), wk = 0.0025907 k( 54) = ( 0.4568966 -0.2637893 0.3730545), wk = 0.0025907 k( 55) = ( 0.4655172 -0.2687665 0.3800932), wk = 0.0025907 k( 56) = ( 0.4741379 -0.2737437 0.3871320), wk = 0.0025907 k( 57) = ( 0.4827586 -0.2787208 0.3941708), wk = 0.0025907 k( 58) = ( 0.4913793 -0.2836980 0.4012095), wk = 0.0025907 k( 59) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0025907 k( 60) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0025907 k( 61) = ( 0.5000000 -0.2787208 0.4152871), wk = 0.0025907 k( 62) = ( 0.5000000 -0.2687665 0.4223258), wk = 0.0025907 k( 63) = ( 0.5000000 -0.2588122 0.4293646), wk = 0.0025907 k( 64) = ( 0.5000000 -0.2488579 0.4364033), wk = 0.0025907 k( 65) = ( 0.5000000 -0.2389036 0.4434421), wk = 0.0025907 k( 66) = ( 0.5000000 -0.2289492 0.4504809), wk = 0.0025907 k( 67) = ( 0.5000000 -0.2189949 0.4575196), wk = 0.0025907 k( 68) = ( 0.5000000 -0.2090406 0.4645584), wk = 0.0025907 k( 69) = ( 0.5000000 -0.1990863 0.4715972), wk = 0.0025907 k( 70) = ( 0.5000000 -0.1891320 0.4786359), wk = 0.0025907 k( 71) = ( 0.5000000 -0.1791777 0.4856747), wk = 0.0025907 k( 72) = ( 0.5000000 -0.1692233 0.4927135), wk = 0.0025907 k( 73) = ( 0.5000000 -0.1592690 0.4997522), wk = 0.0025907 k( 74) = ( 0.5000000 -0.1493147 0.5067910), wk = 0.0025907 k( 75) = ( 0.5000000 -0.1393604 0.5138297), wk = 0.0025907 k( 76) = ( 0.5000000 -0.1294061 0.5208685), wk = 0.0025907 k( 77) = ( 0.5000000 -0.1194518 0.5279073), wk = 0.0025907 k( 78) = ( 0.5000000 -0.1094975 0.5349460), wk = 0.0025907 k( 79) = ( 0.5000000 -0.0995432 0.5419848), wk = 0.0025907 k( 80) = ( 0.5000000 -0.0895888 0.5490236), wk = 0.0025907 k( 81) = ( 0.5000000 -0.0796345 0.5560623), wk = 0.0025907 k( 82) = ( 0.5000000 -0.0696802 0.5631011), wk = 0.0025907 k( 83) = ( 0.5000000 -0.0597259 0.5701399), wk = 0.0025907 k( 84) = ( 0.5000000 -0.0497716 0.5771786), wk = 0.0025907 k( 85) = ( 0.5000000 -0.0398173 0.5842174), wk = 0.0025907 k( 86) = ( 0.5000000 -0.0298629 0.5912561), wk = 0.0025907 k( 87) = ( 0.5000000 -0.0199086 0.5982949), wk = 0.0025907 k( 88) = ( 0.5000000 -0.0099543 0.6053337), wk = 0.0025907 k( 89) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0025907 k( 90) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0025907 k( 91) = ( 0.4940476 0.0103098 0.6123724), wk = 0.0025907 k( 92) = ( 0.4880952 0.0206196 0.6123724), wk = 0.0025907 k( 93) = ( 0.4821429 0.0309295 0.6123724), wk = 0.0025907 k( 94) = ( 0.4761905 0.0412393 0.6123724), wk = 0.0025907 k( 95) = ( 0.4702381 0.0515491 0.6123724), wk = 0.0025907 k( 96) = ( 0.4642857 0.0618590 0.6123724), wk = 0.0025907 k( 97) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0025907 k( 98) = ( 0.4523810 0.0824786 0.6123724), wk = 0.0025907 k( 99) = ( 0.4464286 0.0927884 0.6123724), wk = 0.0025907 k( 100) = ( 0.4404762 0.1030983 0.6123724), wk = 0.0025907 k( 101) = ( 0.4345238 0.1134081 0.6123724), wk = 0.0025907 k( 102) = ( 0.4285714 0.1237179 0.6123724), wk = 0.0025907 k( 103) = ( 0.4226190 0.1340277 0.6123724), wk = 0.0025907 k( 104) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0025907 k( 105) = ( 0.4107143 0.1546474 0.6123724), wk = 0.0025907 k( 106) = ( 0.4047619 0.1649572 0.6123724), wk = 0.0025907 k( 107) = ( 0.3988095 0.1752671 0.6123724), wk = 0.0025907 k( 108) = ( 0.3928571 0.1855769 0.6123724), wk = 0.0025907 k( 109) = ( 0.3869048 0.1958867 0.6123724), wk = 0.0025907 k( 110) = ( 0.3809524 0.2061965 0.6123724), wk = 0.0025907 k( 111) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0025907 k( 112) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0025907 k( 113) = ( 0.3689516 0.2130143 0.6024955), wk = 0.0025907 k( 114) = ( 0.3629032 0.2095223 0.5926185), wk = 0.0025907 k( 115) = ( 0.3568548 0.2060302 0.5827415), wk = 0.0025907 k( 116) = ( 0.3508064 0.2025382 0.5728645), wk = 0.0025907 k( 117) = ( 0.3447581 0.1990462 0.5629876), wk = 0.0025907 k( 118) = ( 0.3387097 0.1955541 0.5531106), wk = 0.0025907 k( 119) = ( 0.3326613 0.1920621 0.5432336), wk = 0.0025907 k( 120) = ( 0.3266129 0.1885700 0.5333566), wk = 0.0025907 k( 121) = ( 0.3205645 0.1850780 0.5234797), wk = 0.0025907 k( 122) = ( 0.3145161 0.1815860 0.5136027), wk = 0.0025907 k( 123) = ( 0.3084677 0.1780939 0.5037257), wk = 0.0025907 k( 124) = ( 0.3024193 0.1746019 0.4938487), wk = 0.0025907 k( 125) = ( 0.2963710 0.1711099 0.4839718), wk = 0.0025907 k( 126) = ( 0.2903226 0.1676178 0.4740948), wk = 0.0025907 k( 127) = ( 0.2842742 0.1641258 0.4642178), wk = 0.0025907 k( 128) = ( 0.2782258 0.1606337 0.4543408), wk = 0.0025907 k( 129) = ( 0.2721774 0.1571417 0.4444639), wk = 0.0025907 k( 130) = ( 0.2661290 0.1536497 0.4345869), wk = 0.0025907 k( 131) = ( 0.2600807 0.1501576 0.4247099), wk = 0.0025907 k( 132) = ( 0.2540323 0.1466656 0.4148329), wk = 0.0025907 k( 133) = ( 0.2479839 0.1431736 0.4049560), wk = 0.0025907 k( 134) = ( 0.2419355 0.1396815 0.3950790), wk = 0.0025907 k( 135) = ( 0.2358871 0.1361895 0.3852020), wk = 0.0025907 k( 136) = ( 0.2298387 0.1326974 0.3753250), wk = 0.0025907 k( 137) = ( 0.2237903 0.1292054 0.3654481), wk = 0.0025907 k( 138) = ( 0.2177419 0.1257134 0.3555711), wk = 0.0025907 k( 139) = ( 0.2116936 0.1222213 0.3456941), wk = 0.0025907 k( 140) = ( 0.2056452 0.1187293 0.3358171), wk = 0.0025907 k( 141) = ( 0.1995968 0.1152372 0.3259402), wk = 0.0025907 k( 142) = ( 0.1935484 0.1117452 0.3160632), wk = 0.0025907 k( 143) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0025907 k( 144) = ( 0.1814516 0.1047611 0.2963093), wk = 0.0025907 k( 145) = ( 0.1754032 0.1012691 0.2864323), wk = 0.0025907 k( 146) = ( 0.1693548 0.0977771 0.2765553), wk = 0.0025907 k( 147) = ( 0.1633064 0.0942850 0.2666783), wk = 0.0025907 k( 148) = ( 0.1572581 0.0907930 0.2568013), wk = 0.0025907 k( 149) = ( 0.1512097 0.0873009 0.2469244), wk = 0.0025907 k( 150) = ( 0.1451613 0.0838089 0.2370474), wk = 0.0025907 k( 151) = ( 0.1391129 0.0803169 0.2271704), wk = 0.0025907 k( 152) = ( 0.1330645 0.0768248 0.2172934), wk = 0.0025907 k( 153) = ( 0.1270161 0.0733328 0.2074165), wk = 0.0025907 k( 154) = ( 0.1209677 0.0698408 0.1975395), wk = 0.0025907 k( 155) = ( 0.1149194 0.0663487 0.1876625), wk = 0.0025907 k( 156) = ( 0.1088710 0.0628567 0.1777855), wk = 0.0025907 k( 157) = ( 0.1028226 0.0593646 0.1679086), wk = 0.0025907 k( 158) = ( 0.0967742 0.0558726 0.1580316), wk = 0.0025907 k( 159) = ( 0.0907258 0.0523806 0.1481546), wk = 0.0025907 k( 160) = ( 0.0846774 0.0488885 0.1382776), wk = 0.0025907 k( 161) = ( 0.0786290 0.0453965 0.1284007), wk = 0.0025907 k( 162) = ( 0.0725806 0.0419045 0.1185237), wk = 0.0025907 k( 163) = ( 0.0665323 0.0384124 0.1086467), wk = 0.0025907 k( 164) = ( 0.0604839 0.0349204 0.0987697), wk = 0.0025907 k( 165) = ( 0.0544355 0.0314283 0.0888928), wk = 0.0025907 k( 166) = ( 0.0483871 0.0279363 0.0790158), wk = 0.0025907 k( 167) = ( 0.0423387 0.0244443 0.0691388), wk = 0.0025907 k( 168) = ( 0.0362903 0.0209522 0.0592619), wk = 0.0025907 k( 169) = ( 0.0302419 0.0174602 0.0493849), wk = 0.0025907 k( 170) = ( 0.0241936 0.0139682 0.0395079), wk = 0.0025907 k( 171) = ( 0.0181452 0.0104761 0.0296309), wk = 0.0025907 k( 172) = ( 0.0120968 0.0069841 0.0197540), wk = 0.0025907 k( 173) = ( 0.0060484 0.0034920 0.0098770), wk = 0.0025907 k( 174) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025907 k( 175) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025907 k( 176) = ( 0.0098039 0.0056603 0.0040024), wk = 0.0025907 k( 177) = ( 0.0196078 0.0113206 0.0080049), wk = 0.0025907 k( 178) = ( 0.0294118 0.0169809 0.0120073), wk = 0.0025907 k( 179) = ( 0.0392157 0.0226412 0.0160097), wk = 0.0025907 k( 180) = ( 0.0490196 0.0283015 0.0200122), wk = 0.0025907 k( 181) = ( 0.0588235 0.0339618 0.0240146), wk = 0.0025907 k( 182) = ( 0.0686275 0.0396221 0.0280170), wk = 0.0025907 k( 183) = ( 0.0784314 0.0452824 0.0320195), wk = 0.0025907 k( 184) = ( 0.0882353 0.0509427 0.0360219), wk = 0.0025907 k( 185) = ( 0.0980392 0.0566030 0.0400243), wk = 0.0025907 k( 186) = ( 0.1078431 0.0622633 0.0440268), wk = 0.0025907 k( 187) = ( 0.1176471 0.0679236 0.0480292), wk = 0.0025907 k( 188) = ( 0.1274510 0.0735839 0.0520316), wk = 0.0025907 k( 189) = ( 0.1372549 0.0792442 0.0560341), wk = 0.0025907 k( 190) = ( 0.1470588 0.0849044 0.0600365), wk = 0.0025907 k( 191) = ( 0.1568627 0.0905648 0.0640389), wk = 0.0025907 k( 192) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0025907 k( 193) = ( 0.1764706 0.1018853 0.0720438), wk = 0.0025907 k( 194) = ( 0.1862745 0.1075456 0.0760463), wk = 0.0025907 k( 195) = ( 0.1960784 0.1132059 0.0800487), wk = 0.0025907 k( 196) = ( 0.2058823 0.1188662 0.0840511), wk = 0.0025907 k( 197) = ( 0.2156863 0.1245265 0.0880536), wk = 0.0025907 k( 198) = ( 0.2254902 0.1301868 0.0920560), wk = 0.0025907 k( 199) = ( 0.2352941 0.1358471 0.0960584), wk = 0.0025907 k( 200) = ( 0.2450980 0.1415074 0.1000609), wk = 0.0025907 k( 201) = ( 0.2549020 0.1471677 0.1040633), wk = 0.0025907 k( 202) = ( 0.2647059 0.1528280 0.1080657), wk = 0.0025907 k( 203) = ( 0.2745098 0.1584883 0.1120682), wk = 0.0025907 k( 204) = ( 0.2843137 0.1641486 0.1160706), wk = 0.0025907 k( 205) = ( 0.2941177 0.1698089 0.1200730), wk = 0.0025907 k( 206) = ( 0.3039216 0.1754692 0.1240755), wk = 0.0025907 k( 207) = ( 0.3137255 0.1811295 0.1280779), wk = 0.0025907 k( 208) = ( 0.3235294 0.1867898 0.1320803), wk = 0.0025907 k( 209) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0025907 k( 210) = ( 0.3431373 0.1981104 0.1400852), wk = 0.0025907 k( 211) = ( 0.3529412 0.2037707 0.1440876), wk = 0.0025907 k( 212) = ( 0.3627451 0.2094310 0.1480901), wk = 0.0025907 k( 213) = ( 0.3725490 0.2150913 0.1520925), wk = 0.0025907 k( 214) = ( 0.3823529 0.2207516 0.1560949), wk = 0.0025907 k( 215) = ( 0.3921569 0.2264119 0.1600974), wk = 0.0025907 k( 216) = ( 0.4019608 0.2320722 0.1640998), wk = 0.0025907 k( 217) = ( 0.4117647 0.2377325 0.1681022), wk = 0.0025907 k( 218) = ( 0.4215686 0.2433928 0.1721047), wk = 0.0025907 k( 219) = ( 0.4313726 0.2490531 0.1761071), wk = 0.0025907 k( 220) = ( 0.4411765 0.2547134 0.1801095), wk = 0.0025907 k( 221) = ( 0.4509804 0.2603736 0.1841120), wk = 0.0025907 k( 222) = ( 0.4607843 0.2660339 0.1881144), wk = 0.0025907 k( 223) = ( 0.4705882 0.2716942 0.1921168), wk = 0.0025907 k( 224) = ( 0.4803922 0.2773545 0.1961193), wk = 0.0025907 k( 225) = ( 0.4901961 0.2830148 0.2001217), wk = 0.0025907 k( 226) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025907 k( 227) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025907 k( 228) = ( 0.5034722 0.2786517 0.2097943), wk = 0.0025907 k( 229) = ( 0.5069444 0.2686283 0.2154644), wk = 0.0025907 k( 230) = ( 0.5104167 0.2586048 0.2211345), wk = 0.0025907 k( 231) = ( 0.5138889 0.2485814 0.2268046), wk = 0.0025907 k( 232) = ( 0.5173611 0.2385579 0.2324747), wk = 0.0025907 k( 233) = ( 0.5208333 0.2285345 0.2381448), wk = 0.0025907 k( 234) = ( 0.5243056 0.2185110 0.2438150), wk = 0.0025907 k( 235) = ( 0.5277778 0.2084876 0.2494851), wk = 0.0025907 k( 236) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0025907 k( 237) = ( 0.5347222 0.1884407 0.2608253), wk = 0.0025907 k( 238) = ( 0.5381944 0.1784173 0.2664954), wk = 0.0025907 k( 239) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0025907 k( 240) = ( 0.5451389 0.1583704 0.2778356), wk = 0.0025907 k( 241) = ( 0.5486111 0.1483469 0.2835058), wk = 0.0025907 k( 242) = ( 0.5520833 0.1383235 0.2891759), wk = 0.0025907 k( 243) = ( 0.5555556 0.1283001 0.2948460), wk = 0.0025907 k( 244) = ( 0.5590278 0.1182766 0.3005161), wk = 0.0025907 k( 245) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0025907 k( 246) = ( 0.5659722 0.0982297 0.3118563), wk = 0.0025907 k( 247) = ( 0.5694444 0.0882063 0.3175264), wk = 0.0025907 k( 248) = ( 0.5729167 0.0781829 0.3231966), wk = 0.0025907 k( 249) = ( 0.5763889 0.0681594 0.3288667), wk = 0.0025907 k( 250) = ( 0.5798611 0.0581360 0.3345368), wk = 0.0025907 k( 251) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0025907 k( 252) = ( 0.5868056 0.0380891 0.3458770), wk = 0.0025907 k( 253) = ( 0.5902778 0.0280656 0.3515471), wk = 0.0025907 k( 254) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0025907 k( 255) = ( 0.5972222 0.0080188 0.3628874), wk = 0.0025907 k( 256) = ( 0.6006944 -0.0020047 0.3685575), wk = 0.0025907 k( 257) = ( 0.6041667 -0.0120281 0.3742276), wk = 0.0025907 k( 258) = ( 0.6076389 -0.0220516 0.3798977), wk = 0.0025907 k( 259) = ( 0.6111111 -0.0320750 0.3855678), wk = 0.0025907 k( 260) = ( 0.6145833 -0.0420985 0.3912379), wk = 0.0025907 k( 261) = ( 0.6180556 -0.0521219 0.3969081), wk = 0.0025907 k( 262) = ( 0.6215278 -0.0621453 0.4025782), wk = 0.0025907 k( 263) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0025907 k( 264) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0025907 k( 265) = ( 0.6190476 -0.0687322 0.4179685), wk = 0.0025907 k( 266) = ( 0.6130952 -0.0652956 0.4276887), wk = 0.0025907 k( 267) = ( 0.6071429 -0.0618590 0.4374089), wk = 0.0025907 k( 268) = ( 0.6011905 -0.0584224 0.4471291), wk = 0.0025907 k( 269) = ( 0.5952381 -0.0549857 0.4568493), wk = 0.0025907 k( 270) = ( 0.5892857 -0.0515491 0.4665695), wk = 0.0025907 k( 271) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0025907 k( 272) = ( 0.5773810 -0.0446759 0.4860099), wk = 0.0025907 k( 273) = ( 0.5714286 -0.0412393 0.4957301), wk = 0.0025907 k( 274) = ( 0.5654762 -0.0378027 0.5054503), wk = 0.0025907 k( 275) = ( 0.5595238 -0.0343661 0.5151705), wk = 0.0025907 k( 276) = ( 0.5535714 -0.0309295 0.5248907), wk = 0.0025907 k( 277) = ( 0.5476190 -0.0274929 0.5346109), wk = 0.0025907 k( 278) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0025907 k( 279) = ( 0.5357143 -0.0206197 0.5540512), wk = 0.0025907 k( 280) = ( 0.5297619 -0.0171830 0.5637715), wk = 0.0025907 k( 281) = ( 0.5238095 -0.0137464 0.5734917), wk = 0.0025907 k( 282) = ( 0.5178571 -0.0103098 0.5832118), wk = 0.0025907 k( 283) = ( 0.5119048 -0.0068732 0.5929320), wk = 0.0025907 k( 284) = ( 0.5059524 -0.0034366 0.6026522), wk = 0.0025907 k( 285) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0025907 k( 286) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0025907 k( 287) = ( 0.5000000 0.0070409 0.6024152), wk = 0.0025907 k( 288) = ( 0.5000000 0.0140817 0.5924579), wk = 0.0025907 k( 289) = ( 0.5000000 0.0211226 0.5825006), wk = 0.0025907 k( 290) = ( 0.5000000 0.0281634 0.5725433), wk = 0.0025907 k( 291) = ( 0.5000000 0.0352043 0.5625861), wk = 0.0025907 k( 292) = ( 0.5000000 0.0422451 0.5526288), wk = 0.0025907 k( 293) = ( 0.5000000 0.0492860 0.5426715), wk = 0.0025907 k( 294) = ( 0.5000000 0.0563269 0.5327142), wk = 0.0025907 k( 295) = ( 0.5000000 0.0633677 0.5227570), wk = 0.0025907 k( 296) = ( 0.5000000 0.0704086 0.5127997), wk = 0.0025907 k( 297) = ( 0.5000000 0.0774494 0.5028424), wk = 0.0025907 k( 298) = ( 0.5000000 0.0844903 0.4928851), wk = 0.0025907 k( 299) = ( 0.5000000 0.0915311 0.4829279), wk = 0.0025907 k( 300) = ( 0.5000000 0.0985720 0.4729706), wk = 0.0025907 k( 301) = ( 0.5000000 0.1056128 0.4630133), wk = 0.0025907 k( 302) = ( 0.5000000 0.1126537 0.4530560), wk = 0.0025907 k( 303) = ( 0.5000000 0.1196946 0.4430987), wk = 0.0025907 k( 304) = ( 0.5000000 0.1267354 0.4331415), wk = 0.0025907 k( 305) = ( 0.5000000 0.1337763 0.4231842), wk = 0.0025907 k( 306) = ( 0.5000000 0.1408171 0.4132269), wk = 0.0025907 k( 307) = ( 0.5000000 0.1478580 0.4032697), wk = 0.0025907 k( 308) = ( 0.5000000 0.1548989 0.3933124), wk = 0.0025907 k( 309) = ( 0.5000000 0.1619397 0.3833551), wk = 0.0025907 k( 310) = ( 0.5000000 0.1689806 0.3733978), wk = 0.0025907 k( 311) = ( 0.5000000 0.1760214 0.3634406), wk = 0.0025907 k( 312) = ( 0.5000000 0.1830623 0.3534833), wk = 0.0025907 k( 313) = ( 0.5000000 0.1901031 0.3435260), wk = 0.0025907 k( 314) = ( 0.5000000 0.1971440 0.3335687), wk = 0.0025907 k( 315) = ( 0.5000000 0.2041849 0.3236114), wk = 0.0025907 k( 316) = ( 0.5000000 0.2112257 0.3136542), wk = 0.0025907 k( 317) = ( 0.5000000 0.2182666 0.3036969), wk = 0.0025907 k( 318) = ( 0.5000000 0.2253074 0.2937396), wk = 0.0025907 k( 319) = ( 0.5000000 0.2323483 0.2837824), wk = 0.0025907 k( 320) = ( 0.5000000 0.2393891 0.2738251), wk = 0.0025907 k( 321) = ( 0.5000000 0.2464300 0.2638678), wk = 0.0025907 k( 322) = ( 0.5000000 0.2534709 0.2539105), wk = 0.0025907 k( 323) = ( 0.5000000 0.2605117 0.2439532), wk = 0.0025907 k( 324) = ( 0.5000000 0.2675526 0.2339960), wk = 0.0025907 k( 325) = ( 0.5000000 0.2745934 0.2240387), wk = 0.0025907 k( 326) = ( 0.5000000 0.2816343 0.2140814), wk = 0.0025907 k( 327) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025907 k( 328) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025907 k( 329) = ( 0.4965278 0.2866704 0.2154644), wk = 0.0025907 k( 330) = ( 0.4930556 0.2846658 0.2268046), wk = 0.0025907 k( 331) = ( 0.4895833 0.2826611 0.2381448), wk = 0.0025907 k( 332) = ( 0.4861111 0.2806564 0.2494851), wk = 0.0025907 k( 333) = ( 0.4826389 0.2786517 0.2608253), wk = 0.0025907 k( 334) = ( 0.4791667 0.2766470 0.2721655), wk = 0.0025907 k( 335) = ( 0.4756944 0.2746423 0.2835058), wk = 0.0025907 k( 336) = ( 0.4722222 0.2726376 0.2948460), wk = 0.0025907 k( 337) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0025907 k( 338) = ( 0.4652778 0.2686283 0.3175264), wk = 0.0025907 k( 339) = ( 0.4618056 0.2666236 0.3288667), wk = 0.0025907 k( 340) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0025907 k( 341) = ( 0.4548611 0.2626142 0.3515471), wk = 0.0025907 k( 342) = ( 0.4513889 0.2606095 0.3628874), wk = 0.0025907 k( 343) = ( 0.4479167 0.2586048 0.3742276), wk = 0.0025907 k( 344) = ( 0.4444444 0.2566001 0.3855678), wk = 0.0025907 k( 345) = ( 0.4409722 0.2545954 0.3969081), wk = 0.0025907 k( 346) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0025907 k( 347) = ( 0.4340278 0.2505861 0.4195885), wk = 0.0025907 k( 348) = ( 0.4305556 0.2485814 0.4309287), wk = 0.0025907 k( 349) = ( 0.4270833 0.2465767 0.4422690), wk = 0.0025907 k( 350) = ( 0.4236111 0.2445720 0.4536092), wk = 0.0025907 k( 351) = ( 0.4201389 0.2425673 0.4649494), wk = 0.0025907 k( 352) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0025907 k( 353) = ( 0.4131944 0.2385579 0.4876299), wk = 0.0025907 k( 354) = ( 0.4097222 0.2365532 0.4989701), wk = 0.0025907 k( 355) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0025907 k( 356) = ( 0.4027778 0.2325439 0.5216506), wk = 0.0025907 k( 357) = ( 0.3993056 0.2305392 0.5329908), wk = 0.0025907 k( 358) = ( 0.3958333 0.2285345 0.5443311), wk = 0.0025907 k( 359) = ( 0.3923611 0.2265298 0.5556713), wk = 0.0025907 k( 360) = ( 0.3888889 0.2245251 0.5670115), wk = 0.0025907 k( 361) = ( 0.3854167 0.2225204 0.5783517), wk = 0.0025907 k( 362) = ( 0.3819444 0.2205157 0.5896920), wk = 0.0025907 k( 363) = ( 0.3784722 0.2185110 0.6010322), wk = 0.0025907 k( 364) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0025907 k( 365) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0025907 k( 366) = ( 0.6190476 -0.0824786 0.4082483), wk = 0.0025907 k( 367) = ( 0.6130952 -0.0927884 0.4082483), wk = 0.0025907 k( 368) = ( 0.6071429 -0.1030983 0.4082483), wk = 0.0025907 k( 369) = ( 0.6011905 -0.1134081 0.4082483), wk = 0.0025907 k( 370) = ( 0.5952381 -0.1237179 0.4082483), wk = 0.0025907 k( 371) = ( 0.5892857 -0.1340277 0.4082483), wk = 0.0025907 k( 372) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0025907 k( 373) = ( 0.5773810 -0.1546474 0.4082483), wk = 0.0025907 k( 374) = ( 0.5714286 -0.1649572 0.4082483), wk = 0.0025907 k( 375) = ( 0.5654762 -0.1752670 0.4082483), wk = 0.0025907 k( 376) = ( 0.5595238 -0.1855769 0.4082483), wk = 0.0025907 k( 377) = ( 0.5535714 -0.1958867 0.4082483), wk = 0.0025907 k( 378) = ( 0.5476190 -0.2061965 0.4082483), wk = 0.0025907 k( 379) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0025907 k( 380) = ( 0.5357143 -0.2268162 0.4082483), wk = 0.0025907 k( 381) = ( 0.5297619 -0.2371260 0.4082483), wk = 0.0025907 k( 382) = ( 0.5238095 -0.2474358 0.4082483), wk = 0.0025907 k( 383) = ( 0.5178571 -0.2577456 0.4082483), wk = 0.0025907 k( 384) = ( 0.5119048 -0.2680555 0.4082483), wk = 0.0025907 k( 385) = ( 0.5059524 -0.2783653 0.4082483), wk = 0.0025907 k( 386) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0025907 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025907 k( 2) = ( 0.0086207 0.0000000 0.0086207), wk = 0.0025907 k( 3) = ( 0.0172414 0.0000000 0.0172414), wk = 0.0025907 k( 4) = ( 0.0258621 0.0000000 0.0258621), wk = 0.0025907 k( 5) = ( 0.0344828 0.0000000 0.0344828), wk = 0.0025907 k( 6) = ( 0.0431035 0.0000000 0.0431035), wk = 0.0025907 k( 7) = ( 0.0517241 0.0000000 0.0517241), wk = 0.0025907 k( 8) = ( 0.0603448 0.0000000 0.0603448), wk = 0.0025907 k( 9) = ( 0.0689655 0.0000000 0.0689655), wk = 0.0025907 k( 10) = ( 0.0775862 0.0000000 0.0775862), wk = 0.0025907 k( 11) = ( 0.0862069 0.0000000 0.0862069), wk = 0.0025907 k( 12) = ( 0.0948276 0.0000000 0.0948276), wk = 0.0025907 k( 13) = ( 0.1034483 0.0000000 0.1034483), wk = 0.0025907 k( 14) = ( 0.1120690 0.0000000 0.1120690), wk = 0.0025907 k( 15) = ( 0.1206897 0.0000000 0.1206897), wk = 0.0025907 k( 16) = ( 0.1293103 -0.0000000 0.1293103), wk = 0.0025907 k( 17) = ( 0.1379310 0.0000000 0.1379310), wk = 0.0025907 k( 18) = ( 0.1465517 0.0000000 0.1465517), wk = 0.0025907 k( 19) = ( 0.1551724 0.0000000 0.1551724), wk = 0.0025907 k( 20) = ( 0.1637931 0.0000000 0.1637931), wk = 0.0025907 k( 21) = ( 0.1724138 0.0000000 0.1724138), wk = 0.0025907 k( 22) = ( 0.1810345 0.0000000 0.1810345), wk = 0.0025907 k( 23) = ( 0.1896552 0.0000000 0.1896552), wk = 0.0025907 k( 24) = ( 0.1982759 0.0000000 0.1982759), wk = 0.0025907 k( 25) = ( 0.2068966 0.0000000 0.2068966), wk = 0.0025907 k( 26) = ( 0.2155172 0.0000000 0.2155172), wk = 0.0025907 k( 27) = ( 0.2241379 0.0000000 0.2241379), wk = 0.0025907 k( 28) = ( 0.2327586 0.0000000 0.2327586), wk = 0.0025907 k( 29) = ( 0.2413793 0.0000000 0.2413793), wk = 0.0025907 k( 30) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0025907 k( 31) = ( 0.2586207 0.0000000 0.2586207), wk = 0.0025907 k( 32) = ( 0.2672414 0.0000000 0.2672414), wk = 0.0025907 k( 33) = ( 0.2758621 0.0000000 0.2758621), wk = 0.0025907 k( 34) = ( 0.2844828 0.0000000 0.2844828), wk = 0.0025907 k( 35) = ( 0.2931034 0.0000000 0.2931034), wk = 0.0025907 k( 36) = ( 0.3017241 0.0000000 0.3017241), wk = 0.0025907 k( 37) = ( 0.3103448 0.0000000 0.3103448), wk = 0.0025907 k( 38) = ( 0.3189655 0.0000000 0.3189655), wk = 0.0025907 k( 39) = ( 0.3275862 0.0000000 0.3275862), wk = 0.0025907 k( 40) = ( 0.3362069 0.0000000 0.3362069), wk = 0.0025907 k( 41) = ( 0.3448276 0.0000000 0.3448276), wk = 0.0025907 k( 42) = ( 0.3534483 0.0000000 0.3534483), wk = 0.0025907 k( 43) = ( 0.3620690 0.0000000 0.3620690), wk = 0.0025907 k( 44) = ( 0.3706897 0.0000000 0.3706897), wk = 0.0025907 k( 45) = ( 0.3793103 0.0000000 0.3793103), wk = 0.0025907 k( 46) = ( 0.3879310 0.0000000 0.3879310), wk = 0.0025907 k( 47) = ( 0.3965517 0.0000000 0.3965517), wk = 0.0025907 k( 48) = ( 0.4051724 0.0000000 0.4051724), wk = 0.0025907 k( 49) = ( 0.4137931 0.0000000 0.4137931), wk = 0.0025907 k( 50) = ( 0.4224138 0.0000000 0.4224138), wk = 0.0025907 k( 51) = ( 0.4310345 0.0000000 0.4310345), wk = 0.0025907 k( 52) = ( 0.4396552 0.0000000 0.4396552), wk = 0.0025907 k( 53) = ( 0.4482759 0.0000000 0.4482759), wk = 0.0025907 k( 54) = ( 0.4568966 0.0000000 0.4568966), wk = 0.0025907 k( 55) = ( 0.4655172 0.0000000 0.4655172), wk = 0.0025907 k( 56) = ( 0.4741379 0.0000000 0.4741379), wk = 0.0025907 k( 57) = ( 0.4827586 0.0000000 0.4827586), wk = 0.0025907 k( 58) = ( 0.4913793 0.0000000 0.4913793), wk = 0.0025907 k( 59) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025907 k( 60) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025907 k( 61) = ( 0.5000000 0.0086207 0.5086207), wk = 0.0025907 k( 62) = ( 0.5000000 0.0172414 0.5172414), wk = 0.0025907 k( 63) = ( 0.5000000 0.0258621 0.5258621), wk = 0.0025907 k( 64) = ( 0.5000000 0.0344828 0.5344828), wk = 0.0025907 k( 65) = ( 0.5000000 0.0431035 0.5431035), wk = 0.0025907 k( 66) = ( 0.5000000 0.0517241 0.5517241), wk = 0.0025907 k( 67) = ( 0.5000000 0.0603448 0.5603448), wk = 0.0025907 k( 68) = ( 0.5000000 0.0689655 0.5689655), wk = 0.0025907 k( 69) = ( 0.5000000 0.0775862 0.5775862), wk = 0.0025907 k( 70) = ( 0.5000000 0.0862069 0.5862069), wk = 0.0025907 k( 71) = ( 0.5000000 0.0948276 0.5948276), wk = 0.0025907 k( 72) = ( 0.5000000 0.1034483 0.6034483), wk = 0.0025907 k( 73) = ( 0.5000000 0.1120690 0.6120690), wk = 0.0025907 k( 74) = ( 0.5000000 0.1206897 0.6206897), wk = 0.0025907 k( 75) = ( 0.5000000 0.1293103 0.6293103), wk = 0.0025907 k( 76) = ( 0.5000000 0.1379310 0.6379310), wk = 0.0025907 k( 77) = ( 0.5000000 0.1465517 0.6465517), wk = 0.0025907 k( 78) = ( 0.5000000 0.1551724 0.6551724), wk = 0.0025907 k( 79) = ( 0.5000000 0.1637931 0.6637931), wk = 0.0025907 k( 80) = ( 0.5000000 0.1724138 0.6724138), wk = 0.0025907 k( 81) = ( 0.5000000 0.1810345 0.6810345), wk = 0.0025907 k( 82) = ( 0.5000000 0.1896552 0.6896552), wk = 0.0025907 k( 83) = ( 0.5000000 0.1982759 0.6982759), wk = 0.0025907 k( 84) = ( 0.5000000 0.2068966 0.7068966), wk = 0.0025907 k( 85) = ( 0.5000000 0.2155172 0.7155172), wk = 0.0025907 k( 86) = ( 0.5000000 0.2241379 0.7241379), wk = 0.0025907 k( 87) = ( 0.5000000 0.2327586 0.7327586), wk = 0.0025907 k( 88) = ( 0.5000000 0.2413793 0.7413793), wk = 0.0025907 k( 89) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025907 k( 90) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025907 k( 91) = ( 0.4940476 0.2559524 0.7500000), wk = 0.0025907 k( 92) = ( 0.4880952 0.2619048 0.7500000), wk = 0.0025907 k( 93) = ( 0.4821429 0.2678571 0.7500000), wk = 0.0025907 k( 94) = ( 0.4761905 0.2738095 0.7500000), wk = 0.0025907 k( 95) = ( 0.4702381 0.2797619 0.7500000), wk = 0.0025907 k( 96) = ( 0.4642857 0.2857143 0.7500000), wk = 0.0025907 k( 97) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0025907 k( 98) = ( 0.4523810 0.2976191 0.7500000), wk = 0.0025907 k( 99) = ( 0.4464286 0.3035714 0.7500000), wk = 0.0025907 k( 100) = ( 0.4404762 0.3095238 0.7500000), wk = 0.0025907 k( 101) = ( 0.4345238 0.3154762 0.7500000), wk = 0.0025907 k( 102) = ( 0.4285714 0.3214286 0.7500000), wk = 0.0025907 k( 103) = ( 0.4226190 0.3273810 0.7500000), wk = 0.0025907 k( 104) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0025907 k( 105) = ( 0.4107143 0.3392857 0.7500000), wk = 0.0025907 k( 106) = ( 0.4047619 0.3452381 0.7500000), wk = 0.0025907 k( 107) = ( 0.3988095 0.3511905 0.7500000), wk = 0.0025907 k( 108) = ( 0.3928571 0.3571429 0.7500000), wk = 0.0025907 k( 109) = ( 0.3869048 0.3630952 0.7500000), wk = 0.0025907 k( 110) = ( 0.3809524 0.3690476 0.7500000), wk = 0.0025907 k( 111) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0025907 k( 112) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0025907 k( 113) = ( 0.3689516 0.3689516 0.7379032), wk = 0.0025907 k( 114) = ( 0.3629032 0.3629032 0.7258064), wk = 0.0025907 k( 115) = ( 0.3568548 0.3568548 0.7137097), wk = 0.0025907 k( 116) = ( 0.3508064 0.3508065 0.7016129), wk = 0.0025907 k( 117) = ( 0.3447581 0.3447581 0.6895161), wk = 0.0025907 k( 118) = ( 0.3387097 0.3387097 0.6774193), wk = 0.0025907 k( 119) = ( 0.3326613 0.3326613 0.6653226), wk = 0.0025907 k( 120) = ( 0.3266129 0.3266129 0.6532258), wk = 0.0025907 k( 121) = ( 0.3205645 0.3205645 0.6411290), wk = 0.0025907 k( 122) = ( 0.3145161 0.3145161 0.6290323), wk = 0.0025907 k( 123) = ( 0.3084677 0.3084677 0.6169355), wk = 0.0025907 k( 124) = ( 0.3024193 0.3024194 0.6048387), wk = 0.0025907 k( 125) = ( 0.2963710 0.2963710 0.5927419), wk = 0.0025907 k( 126) = ( 0.2903226 0.2903226 0.5806452), wk = 0.0025907 k( 127) = ( 0.2842742 0.2842742 0.5685484), wk = 0.0025907 k( 128) = ( 0.2782258 0.2782258 0.5564516), wk = 0.0025907 k( 129) = ( 0.2721774 0.2721774 0.5443548), wk = 0.0025907 k( 130) = ( 0.2661290 0.2661290 0.5322581), wk = 0.0025907 k( 131) = ( 0.2600807 0.2600807 0.5201613), wk = 0.0025907 k( 132) = ( 0.2540323 0.2540323 0.5080645), wk = 0.0025907 k( 133) = ( 0.2479839 0.2479839 0.4959677), wk = 0.0025907 k( 134) = ( 0.2419355 0.2419355 0.4838710), wk = 0.0025907 k( 135) = ( 0.2358871 0.2358871 0.4717742), wk = 0.0025907 k( 136) = ( 0.2298387 0.2298387 0.4596774), wk = 0.0025907 k( 137) = ( 0.2237903 0.2237903 0.4475807), wk = 0.0025907 k( 138) = ( 0.2177419 0.2177419 0.4354839), wk = 0.0025907 k( 139) = ( 0.2116936 0.2116936 0.4233871), wk = 0.0025907 k( 140) = ( 0.2056452 0.2056452 0.4112903), wk = 0.0025907 k( 141) = ( 0.1995968 0.1995968 0.3991936), wk = 0.0025907 k( 142) = ( 0.1935484 0.1935484 0.3870968), wk = 0.0025907 k( 143) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0025907 k( 144) = ( 0.1814516 0.1814516 0.3629032), wk = 0.0025907 k( 145) = ( 0.1754032 0.1754032 0.3508064), wk = 0.0025907 k( 146) = ( 0.1693548 0.1693548 0.3387097), wk = 0.0025907 k( 147) = ( 0.1633064 0.1633065 0.3266129), wk = 0.0025907 k( 148) = ( 0.1572581 0.1572581 0.3145161), wk = 0.0025907 k( 149) = ( 0.1512097 0.1512097 0.3024193), wk = 0.0025907 k( 150) = ( 0.1451613 0.1451613 0.2903226), wk = 0.0025907 k( 151) = ( 0.1391129 0.1391129 0.2782258), wk = 0.0025907 k( 152) = ( 0.1330645 0.1330645 0.2661290), wk = 0.0025907 k( 153) = ( 0.1270161 0.1270161 0.2540323), wk = 0.0025907 k( 154) = ( 0.1209677 0.1209677 0.2419355), wk = 0.0025907 k( 155) = ( 0.1149194 0.1149194 0.2298387), wk = 0.0025907 k( 156) = ( 0.1088710 0.1088710 0.2177419), wk = 0.0025907 k( 157) = ( 0.1028226 0.1028226 0.2056452), wk = 0.0025907 k( 158) = ( 0.0967742 0.0967742 0.1935484), wk = 0.0025907 k( 159) = ( 0.0907258 0.0907258 0.1814516), wk = 0.0025907 k( 160) = ( 0.0846774 0.0846774 0.1693548), wk = 0.0025907 k( 161) = ( 0.0786290 0.0786290 0.1572581), wk = 0.0025907 k( 162) = ( 0.0725806 0.0725806 0.1451613), wk = 0.0025907 k( 163) = ( 0.0665323 0.0665323 0.1330645), wk = 0.0025907 k( 164) = ( 0.0604839 0.0604839 0.1209677), wk = 0.0025907 k( 165) = ( 0.0544355 0.0544355 0.1088710), wk = 0.0025907 k( 166) = ( 0.0483871 0.0483871 0.0967742), wk = 0.0025907 k( 167) = ( 0.0423387 0.0423387 0.0846774), wk = 0.0025907 k( 168) = ( 0.0362903 0.0362903 0.0725806), wk = 0.0025907 k( 169) = ( 0.0302419 0.0302419 0.0604839), wk = 0.0025907 k( 170) = ( 0.0241936 0.0241936 0.0483871), wk = 0.0025907 k( 171) = ( 0.0181452 0.0181452 0.0362903), wk = 0.0025907 k( 172) = ( 0.0120968 0.0120968 0.0241936), wk = 0.0025907 k( 173) = ( 0.0060484 0.0060484 0.0120968), wk = 0.0025907 k( 174) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025907 k( 175) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025907 k( 176) = ( 0.0098039 0.0098039 0.0098039), wk = 0.0025907 k( 177) = ( 0.0196078 0.0196078 0.0196078), wk = 0.0025907 k( 178) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0025907 k( 179) = ( 0.0392157 0.0392157 0.0392157), wk = 0.0025907 k( 180) = ( 0.0490196 0.0490196 0.0490196), wk = 0.0025907 k( 181) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0025907 k( 182) = ( 0.0686275 0.0686275 0.0686275), wk = 0.0025907 k( 183) = ( 0.0784314 0.0784314 0.0784314), wk = 0.0025907 k( 184) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0025907 k( 185) = ( 0.0980392 0.0980392 0.0980392), wk = 0.0025907 k( 186) = ( 0.1078431 0.1078431 0.1078431), wk = 0.0025907 k( 187) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0025907 k( 188) = ( 0.1274510 0.1274510 0.1274510), wk = 0.0025907 k( 189) = ( 0.1372549 0.1372549 0.1372549), wk = 0.0025907 k( 190) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0025907 k( 191) = ( 0.1568627 0.1568627 0.1568627), wk = 0.0025907 k( 192) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0025907 k( 193) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0025907 k( 194) = ( 0.1862745 0.1862745 0.1862745), wk = 0.0025907 k( 195) = ( 0.1960784 0.1960784 0.1960784), wk = 0.0025907 k( 196) = ( 0.2058823 0.2058824 0.2058824), wk = 0.0025907 k( 197) = ( 0.2156863 0.2156863 0.2156863), wk = 0.0025907 k( 198) = ( 0.2254902 0.2254902 0.2254902), wk = 0.0025907 k( 199) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0025907 k( 200) = ( 0.2450980 0.2450980 0.2450980), wk = 0.0025907 k( 201) = ( 0.2549020 0.2549020 0.2549020), wk = 0.0025907 k( 202) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0025907 k( 203) = ( 0.2745098 0.2745098 0.2745098), wk = 0.0025907 k( 204) = ( 0.2843137 0.2843137 0.2843137), wk = 0.0025907 k( 205) = ( 0.2941177 0.2941177 0.2941177), wk = 0.0025907 k( 206) = ( 0.3039216 0.3039216 0.3039216), wk = 0.0025907 k( 207) = ( 0.3137255 0.3137255 0.3137255), wk = 0.0025907 k( 208) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0025907 k( 209) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0025907 k( 210) = ( 0.3431373 0.3431373 0.3431373), wk = 0.0025907 k( 211) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0025907 k( 212) = ( 0.3627451 0.3627451 0.3627451), wk = 0.0025907 k( 213) = ( 0.3725490 0.3725490 0.3725490), wk = 0.0025907 k( 214) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0025907 k( 215) = ( 0.3921569 0.3921569 0.3921569), wk = 0.0025907 k( 216) = ( 0.4019608 0.4019608 0.4019608), wk = 0.0025907 k( 217) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0025907 k( 218) = ( 0.4215686 0.4215686 0.4215686), wk = 0.0025907 k( 219) = ( 0.4313726 0.4313726 0.4313726), wk = 0.0025907 k( 220) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0025907 k( 221) = ( 0.4509804 0.4509804 0.4509804), wk = 0.0025907 k( 222) = ( 0.4607843 0.4607843 0.4607843), wk = 0.0025907 k( 223) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0025907 k( 224) = ( 0.4803922 0.4803922 0.4803922), wk = 0.0025907 k( 225) = ( 0.4901961 0.4901961 0.4901961), wk = 0.0025907 k( 226) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025907 k( 227) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025907 k( 228) = ( 0.5034722 0.4930556 0.5034722), wk = 0.0025907 k( 229) = ( 0.5069444 0.4861111 0.5069444), wk = 0.0025907 k( 230) = ( 0.5104167 0.4791667 0.5104167), wk = 0.0025907 k( 231) = ( 0.5138889 0.4722222 0.5138889), wk = 0.0025907 k( 232) = ( 0.5173611 0.4652778 0.5173611), wk = 0.0025907 k( 233) = ( 0.5208333 0.4583333 0.5208333), wk = 0.0025907 k( 234) = ( 0.5243056 0.4513889 0.5243056), wk = 0.0025907 k( 235) = ( 0.5277778 0.4444444 0.5277778), wk = 0.0025907 k( 236) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0025907 k( 237) = ( 0.5347222 0.4305556 0.5347222), wk = 0.0025907 k( 238) = ( 0.5381944 0.4236111 0.5381944), wk = 0.0025907 k( 239) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0025907 k( 240) = ( 0.5451389 0.4097222 0.5451389), wk = 0.0025907 k( 241) = ( 0.5486111 0.4027778 0.5486111), wk = 0.0025907 k( 242) = ( 0.5520833 0.3958333 0.5520833), wk = 0.0025907 k( 243) = ( 0.5555556 0.3888889 0.5555556), wk = 0.0025907 k( 244) = ( 0.5590278 0.3819444 0.5590278), wk = 0.0025907 k( 245) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0025907 k( 246) = ( 0.5659722 0.3680556 0.5659722), wk = 0.0025907 k( 247) = ( 0.5694444 0.3611111 0.5694444), wk = 0.0025907 k( 248) = ( 0.5729167 0.3541667 0.5729167), wk = 0.0025907 k( 249) = ( 0.5763889 0.3472222 0.5763889), wk = 0.0025907 k( 250) = ( 0.5798611 0.3402778 0.5798611), wk = 0.0025907 k( 251) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0025907 k( 252) = ( 0.5868056 0.3263889 0.5868056), wk = 0.0025907 k( 253) = ( 0.5902778 0.3194444 0.5902778), wk = 0.0025907 k( 254) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0025907 k( 255) = ( 0.5972222 0.3055556 0.5972222), wk = 0.0025907 k( 256) = ( 0.6006944 0.2986111 0.6006944), wk = 0.0025907 k( 257) = ( 0.6041667 0.2916667 0.6041667), wk = 0.0025907 k( 258) = ( 0.6076389 0.2847222 0.6076389), wk = 0.0025907 k( 259) = ( 0.6111111 0.2777778 0.6111111), wk = 0.0025907 k( 260) = ( 0.6145833 0.2708333 0.6145833), wk = 0.0025907 k( 261) = ( 0.6180556 0.2638889 0.6180556), wk = 0.0025907 k( 262) = ( 0.6215278 0.2569444 0.6215278), wk = 0.0025907 k( 263) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0025907 k( 264) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0025907 k( 265) = ( 0.6190476 0.2500000 0.6309524), wk = 0.0025907 k( 266) = ( 0.6130952 0.2500000 0.6369048), wk = 0.0025907 k( 267) = ( 0.6071429 0.2500000 0.6428571), wk = 0.0025907 k( 268) = ( 0.6011905 0.2500000 0.6488095), wk = 0.0025907 k( 269) = ( 0.5952381 0.2500000 0.6547619), wk = 0.0025907 k( 270) = ( 0.5892857 0.2500000 0.6607143), wk = 0.0025907 k( 271) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0025907 k( 272) = ( 0.5773810 0.2500000 0.6726190), wk = 0.0025907 k( 273) = ( 0.5714286 0.2500000 0.6785714), wk = 0.0025907 k( 274) = ( 0.5654762 0.2500000 0.6845238), wk = 0.0025907 k( 275) = ( 0.5595238 0.2500000 0.6904762), wk = 0.0025907 k( 276) = ( 0.5535714 0.2500000 0.6964286), wk = 0.0025907 k( 277) = ( 0.5476190 0.2500000 0.7023810), wk = 0.0025907 k( 278) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0025907 k( 279) = ( 0.5357143 0.2500000 0.7142857), wk = 0.0025907 k( 280) = ( 0.5297619 0.2500000 0.7202381), wk = 0.0025907 k( 281) = ( 0.5238095 0.2500000 0.7261905), wk = 0.0025907 k( 282) = ( 0.5178571 0.2500000 0.7321429), wk = 0.0025907 k( 283) = ( 0.5119048 0.2500000 0.7380952), wk = 0.0025907 k( 284) = ( 0.5059524 0.2500000 0.7440476), wk = 0.0025907 k( 285) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025907 k( 286) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025907 k( 287) = ( 0.5000000 0.2560976 0.7439024), wk = 0.0025907 k( 288) = ( 0.5000000 0.2621951 0.7378049), wk = 0.0025907 k( 289) = ( 0.5000000 0.2682927 0.7317073), wk = 0.0025907 k( 290) = ( 0.5000000 0.2743902 0.7256098), wk = 0.0025907 k( 291) = ( 0.5000000 0.2804878 0.7195122), wk = 0.0025907 k( 292) = ( 0.5000000 0.2865854 0.7134146), wk = 0.0025907 k( 293) = ( 0.5000000 0.2926829 0.7073171), wk = 0.0025907 k( 294) = ( 0.5000000 0.2987805 0.7012195), wk = 0.0025907 k( 295) = ( 0.5000000 0.3048781 0.6951219), wk = 0.0025907 k( 296) = ( 0.5000000 0.3109756 0.6890244), wk = 0.0025907 k( 297) = ( 0.5000000 0.3170732 0.6829268), wk = 0.0025907 k( 298) = ( 0.5000000 0.3231707 0.6768293), wk = 0.0025907 k( 299) = ( 0.5000000 0.3292683 0.6707317), wk = 0.0025907 k( 300) = ( 0.5000000 0.3353659 0.6646342), wk = 0.0025907 k( 301) = ( 0.5000000 0.3414634 0.6585366), wk = 0.0025907 k( 302) = ( 0.5000000 0.3475610 0.6524390), wk = 0.0025907 k( 303) = ( 0.5000000 0.3536585 0.6463415), wk = 0.0025907 k( 304) = ( 0.5000000 0.3597561 0.6402439), wk = 0.0025907 k( 305) = ( 0.5000000 0.3658537 0.6341463), wk = 0.0025907 k( 306) = ( 0.5000000 0.3719512 0.6280488), wk = 0.0025907 k( 307) = ( 0.5000000 0.3780488 0.6219512), wk = 0.0025907 k( 308) = ( 0.5000000 0.3841463 0.6158537), wk = 0.0025907 k( 309) = ( 0.5000000 0.3902439 0.6097561), wk = 0.0025907 k( 310) = ( 0.5000000 0.3963415 0.6036585), wk = 0.0025907 k( 311) = ( 0.5000000 0.4024390 0.5975610), wk = 0.0025907 k( 312) = ( 0.5000000 0.4085366 0.5914634), wk = 0.0025907 k( 313) = ( 0.5000000 0.4146342 0.5853658), wk = 0.0025907 k( 314) = ( 0.5000000 0.4207317 0.5792683), wk = 0.0025907 k( 315) = ( 0.5000000 0.4268293 0.5731707), wk = 0.0025907 k( 316) = ( 0.5000000 0.4329268 0.5670732), wk = 0.0025907 k( 317) = ( 0.5000000 0.4390244 0.5609756), wk = 0.0025907 k( 318) = ( 0.5000000 0.4451220 0.5548781), wk = 0.0025907 k( 319) = ( 0.5000000 0.4512195 0.5487805), wk = 0.0025907 k( 320) = ( 0.5000000 0.4573171 0.5426829), wk = 0.0025907 k( 321) = ( 0.5000000 0.4634146 0.5365854), wk = 0.0025907 k( 322) = ( 0.5000000 0.4695122 0.5304878), wk = 0.0025907 k( 323) = ( 0.5000000 0.4756098 0.5243902), wk = 0.0025907 k( 324) = ( 0.5000000 0.4817073 0.5182927), wk = 0.0025907 k( 325) = ( 0.5000000 0.4878049 0.5121951), wk = 0.0025907 k( 326) = ( 0.5000000 0.4939024 0.5060976), wk = 0.0025907 k( 327) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025907 k( 328) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025907 k( 329) = ( 0.4965278 0.4965278 0.5069444), wk = 0.0025907 k( 330) = ( 0.4930556 0.4930556 0.5138889), wk = 0.0025907 k( 331) = ( 0.4895833 0.4895833 0.5208333), wk = 0.0025907 k( 332) = ( 0.4861111 0.4861111 0.5277778), wk = 0.0025907 k( 333) = ( 0.4826389 0.4826389 0.5347222), wk = 0.0025907 k( 334) = ( 0.4791667 0.4791667 0.5416667), wk = 0.0025907 k( 335) = ( 0.4756944 0.4756944 0.5486111), wk = 0.0025907 k( 336) = ( 0.4722222 0.4722222 0.5555556), wk = 0.0025907 k( 337) = ( 0.4687500 0.4687500 0.5625000), wk = 0.0025907 k( 338) = ( 0.4652778 0.4652778 0.5694444), wk = 0.0025907 k( 339) = ( 0.4618056 0.4618056 0.5763889), wk = 0.0025907 k( 340) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0025907 k( 341) = ( 0.4548611 0.4548611 0.5902778), wk = 0.0025907 k( 342) = ( 0.4513889 0.4513889 0.5972222), wk = 0.0025907 k( 343) = ( 0.4479167 0.4479167 0.6041667), wk = 0.0025907 k( 344) = ( 0.4444444 0.4444444 0.6111111), wk = 0.0025907 k( 345) = ( 0.4409722 0.4409722 0.6180556), wk = 0.0025907 k( 346) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0025907 k( 347) = ( 0.4340278 0.4340278 0.6319444), wk = 0.0025907 k( 348) = ( 0.4305556 0.4305556 0.6388889), wk = 0.0025907 k( 349) = ( 0.4270833 0.4270833 0.6458333), wk = 0.0025907 k( 350) = ( 0.4236111 0.4236111 0.6527778), wk = 0.0025907 k( 351) = ( 0.4201389 0.4201389 0.6597222), wk = 0.0025907 k( 352) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0025907 k( 353) = ( 0.4131944 0.4131944 0.6736111), wk = 0.0025907 k( 354) = ( 0.4097222 0.4097222 0.6805556), wk = 0.0025907 k( 355) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0025907 k( 356) = ( 0.4027778 0.4027778 0.6944444), wk = 0.0025907 k( 357) = ( 0.3993056 0.3993056 0.7013889), wk = 0.0025907 k( 358) = ( 0.3958333 0.3958333 0.7083333), wk = 0.0025907 k( 359) = ( 0.3923611 0.3923611 0.7152778), wk = 0.0025907 k( 360) = ( 0.3888889 0.3888889 0.7222222), wk = 0.0025907 k( 361) = ( 0.3854167 0.3854167 0.7291667), wk = 0.0025907 k( 362) = ( 0.3819444 0.3819444 0.7361111), wk = 0.0025907 k( 363) = ( 0.3784722 0.3784722 0.7430556), wk = 0.0025907 k( 364) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0025907 k( 365) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0025907 k( 366) = ( 0.6190476 0.2380952 0.6190476), wk = 0.0025907 k( 367) = ( 0.6130952 0.2261905 0.6130952), wk = 0.0025907 k( 368) = ( 0.6071429 0.2142857 0.6071429), wk = 0.0025907 k( 369) = ( 0.6011905 0.2023810 0.6011905), wk = 0.0025907 k( 370) = ( 0.5952381 0.1904762 0.5952381), wk = 0.0025907 k( 371) = ( 0.5892857 0.1785714 0.5892857), wk = 0.0025907 k( 372) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0025907 k( 373) = ( 0.5773810 0.1547619 0.5773810), wk = 0.0025907 k( 374) = ( 0.5714286 0.1428571 0.5714286), wk = 0.0025907 k( 375) = ( 0.5654762 0.1309524 0.5654762), wk = 0.0025907 k( 376) = ( 0.5595238 0.1190476 0.5595238), wk = 0.0025907 k( 377) = ( 0.5535714 0.1071429 0.5535714), wk = 0.0025907 k( 378) = ( 0.5476190 0.0952381 0.5476190), wk = 0.0025907 k( 379) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0025907 k( 380) = ( 0.5357143 0.0714286 0.5357143), wk = 0.0025907 k( 381) = ( 0.5297619 0.0595238 0.5297619), wk = 0.0025907 k( 382) = ( 0.5238095 0.0476191 0.5238095), wk = 0.0025907 k( 383) = ( 0.5178571 0.0357143 0.5178571), wk = 0.0025907 k( 384) = ( 0.5119048 0.0238095 0.5119048), wk = 0.0025907 k( 385) = ( 0.5059524 0.0119048 0.5059524), wk = 0.0025907 k( 386) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025907 Dense grid: 14361 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 9505 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 74, 26) NL pseudopotentials 0.04 Mb ( 37, 68) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 398) G-vector shells 0.00 Mb ( 156) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 74, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.05 Mb ( 68, 2, 26) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./InP.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.0 secs Computing kpt #: 2 total cpu time spent up to now is 2.1 secs Computing kpt #: 3 total cpu time spent up to now is 2.2 secs Computing kpt #: 4 total cpu time spent up to now is 2.3 secs Computing kpt #: 5 total cpu time spent up to now is 2.5 secs Computing kpt #: 6 total cpu time spent up to now is 2.6 secs Computing kpt #: 7 total cpu time spent up to now is 2.7 secs Computing kpt #: 8 total cpu time spent up to now is 2.8 secs Computing kpt #: 9 total cpu time spent up to now is 3.0 secs Computing kpt #: 10 total cpu time spent up to now is 3.1 secs Computing kpt #: 11 total cpu time spent up to now is 3.2 secs Computing kpt #: 12 total cpu time spent up to now is 3.4 secs Computing kpt #: 13 total cpu time spent up to now is 3.5 secs Computing kpt #: 14 total cpu time spent up to now is 3.7 secs Computing kpt #: 15 total cpu time spent up to now is 3.8 secs Computing kpt #: 16 total cpu time spent up to now is 3.9 secs Computing kpt #: 17 total cpu time spent up to now is 4.0 secs Computing kpt #: 18 total cpu time spent up to now is 4.1 secs Computing kpt #: 19 total cpu time spent up to now is 4.2 secs Computing kpt #: 20 total cpu time spent up to now is 4.4 secs Computing kpt #: 21 total cpu time spent up to now is 4.5 secs Computing kpt #: 22 total cpu time spent up to now is 4.6 secs Computing kpt #: 23 total cpu time spent up to now is 4.7 secs Computing kpt #: 24 total cpu time spent up to now is 4.8 secs Computing kpt #: 25 total cpu time spent up to now is 4.9 secs Computing kpt #: 26 total cpu time spent up to now is 5.0 secs Computing kpt #: 27 total cpu time spent up to now is 5.2 secs Computing kpt #: 28 total cpu time spent up to now is 5.3 secs Computing kpt #: 29 total cpu time spent up to now is 5.4 secs Computing kpt #: 30 total cpu time spent up to now is 5.5 secs Computing kpt #: 31 total cpu time spent up to now is 5.6 secs Computing kpt #: 32 total cpu time spent up to now is 5.8 secs Computing kpt #: 33 total cpu time spent up to now is 5.9 secs Computing kpt #: 34 total cpu time spent up to now is 6.0 secs Computing kpt #: 35 total cpu time spent up to now is 6.1 secs Computing kpt #: 36 total cpu time spent up to now is 6.2 secs Computing kpt #: 37 total cpu time spent up to now is 6.3 secs Computing kpt #: 38 total cpu time spent up to now is 6.4 secs Computing kpt #: 39 total cpu time spent up to now is 6.5 secs Computing kpt #: 40 total cpu time spent up to now is 6.7 secs Computing kpt #: 41 total cpu time spent up to now is 6.8 secs Computing kpt #: 42 total cpu time spent up to now is 6.9 secs Computing kpt #: 43 total cpu time spent up to now is 7.0 secs Computing kpt #: 44 total cpu time spent up to now is 7.1 secs Computing kpt #: 45 total cpu time spent up to now is 7.2 secs Computing kpt #: 46 total cpu time spent up to now is 7.3 secs Computing kpt #: 47 total cpu time spent up to now is 7.5 secs Computing kpt #: 48 total cpu time spent up to now is 7.6 secs Computing kpt #: 49 total cpu time spent up to now is 7.7 secs Computing kpt #: 50 total cpu time spent up to now is 7.8 secs Computing kpt #: 51 total cpu time spent up to now is 8.0 secs Computing kpt #: 52 total cpu time spent up to now is 8.1 secs Computing kpt #: 53 total cpu time spent up to now is 8.2 secs Computing kpt #: 54 total cpu time spent up to now is 8.4 secs Computing kpt #: 55 total cpu time spent up to now is 8.5 secs Computing kpt #: 56 total cpu time spent up to now is 8.6 secs Computing kpt #: 57 total cpu time spent up to now is 8.7 secs Computing kpt #: 58 total cpu time spent up to now is 8.8 secs Computing kpt #: 59 total cpu time spent up to now is 8.9 secs Computing kpt #: 60 total cpu time spent up to now is 9.0 secs Computing kpt #: 61 total cpu time spent up to now is 9.1 secs Computing kpt #: 62 total cpu time spent up to now is 9.2 secs Computing kpt #: 63 total cpu time spent up to now is 9.3 secs Computing kpt #: 64 total cpu time spent up to now is 9.4 secs Computing kpt #: 65 total cpu time spent up to now is 9.5 secs Computing kpt #: 66 total cpu time spent up to now is 9.6 secs Computing kpt #: 67 total cpu time spent up to now is 9.7 secs Computing kpt #: 68 total cpu time spent up to now is 9.9 secs Computing kpt #: 69 total cpu time spent up to now is 10.0 secs Computing kpt #: 70 total cpu time spent up to now is 10.0 secs Computing kpt #: 71 total cpu time spent up to now is 10.1 secs Computing kpt #: 72 total cpu time spent up to now is 10.2 secs Computing kpt #: 73 total cpu time spent up to now is 10.3 secs Computing kpt #: 74 total cpu time spent up to now is 10.4 secs Computing kpt #: 75 total cpu time spent up to now is 10.5 secs Computing kpt #: 76 total cpu time spent up to now is 10.6 secs Computing kpt #: 77 total cpu time spent up to now is 10.7 secs Computing kpt #: 78 total cpu time spent up to now is 10.7 secs Computing kpt #: 79 total cpu time spent up to now is 10.8 secs Computing kpt #: 80 total cpu time spent up to now is 10.9 secs Computing kpt #: 81 total cpu time spent up to now is 11.0 secs Computing kpt #: 82 total cpu time spent up to now is 11.1 secs Computing kpt #: 83 total cpu time spent up to now is 11.2 secs Computing kpt #: 84 total cpu time spent up to now is 11.3 secs Computing kpt #: 85 total cpu time spent up to now is 11.3 secs Computing kpt #: 86 total cpu time spent up to now is 11.4 secs Computing kpt #: 87 total cpu time spent up to now is 11.5 secs Computing kpt #: 88 total cpu time spent up to now is 11.6 secs Computing kpt #: 89 total cpu time spent up to now is 11.7 secs Computing kpt #: 90 total cpu time spent up to now is 11.7 secs Computing kpt #: 91 total cpu time spent up to now is 11.8 secs Computing kpt #: 92 total cpu time spent up to now is 11.9 secs Computing kpt #: 93 total cpu time spent up to now is 12.0 secs Computing kpt #: 94 total cpu time spent up to now is 12.1 secs Computing kpt #: 95 total cpu time spent up to now is 12.1 secs Computing kpt #: 96 total cpu time spent up to now is 12.2 secs Computing kpt #: 97 total cpu time spent up to now is 12.3 secs Computing kpt #: 98 total cpu time spent up to now is 12.4 secs Computing kpt #: 99 total cpu time spent up to now is 12.5 secs Computing kpt #: 100 total cpu time spent up to now is 12.6 secs Computing kpt #: 101 total cpu time spent up to now is 12.7 secs Computing kpt #: 102 total cpu time spent up to now is 12.8 secs Computing kpt #: 103 total cpu time spent up to now is 12.9 secs Computing kpt #: 104 total cpu time spent up to now is 12.9 secs Computing kpt #: 105 total cpu time spent up to now is 13.0 secs Computing kpt #: 106 total cpu time spent up to now is 13.1 secs Computing kpt #: 107 total cpu time spent up to now is 13.2 secs Computing kpt #: 108 total cpu time spent up to now is 13.3 secs Computing kpt #: 109 total cpu time spent up to now is 13.4 secs Computing kpt #: 110 total cpu time spent up to now is 13.5 secs Computing kpt #: 111 total cpu time spent up to now is 13.6 secs Computing kpt #: 112 total cpu time spent up to now is 13.7 secs Computing kpt #: 113 total cpu time spent up to now is 13.8 secs Computing kpt #: 114 total cpu time spent up to now is 13.9 secs Computing kpt #: 115 total cpu time spent up to now is 14.0 secs Computing kpt #: 116 total cpu time spent up to now is 14.0 secs Computing kpt #: 117 total cpu time spent up to now is 14.1 secs Computing kpt #: 118 total cpu time spent up to now is 14.2 secs Computing kpt #: 119 total cpu time spent up to now is 14.3 secs Computing kpt #: 120 total cpu time spent up to now is 14.4 secs Computing kpt #: 121 total cpu time spent up to now is 14.5 secs Computing kpt #: 122 total cpu time spent up to now is 14.6 secs Computing kpt #: 123 total cpu time spent up to now is 14.7 secs Computing kpt #: 124 total cpu time spent up to now is 14.8 secs Computing kpt #: 125 total cpu time spent up to now is 14.9 secs Computing kpt #: 126 total cpu time spent up to now is 14.9 secs Computing kpt #: 127 total cpu time spent up to now is 15.0 secs Computing kpt #: 128 total cpu time spent up to now is 15.1 secs Computing kpt #: 129 total cpu time spent up to now is 15.2 secs Computing kpt #: 130 total cpu time spent up to now is 15.3 secs Computing kpt #: 131 total cpu time spent up to now is 15.4 secs Computing kpt #: 132 total cpu time spent up to now is 15.4 secs Computing kpt #: 133 total cpu time spent up to now is 15.5 secs Computing kpt #: 134 total cpu time spent up to now is 15.6 secs Computing kpt #: 135 total cpu time spent up to now is 15.7 secs Computing kpt #: 136 total cpu time spent up to now is 15.8 secs Computing kpt #: 137 total cpu time spent up to now is 15.9 secs Computing kpt #: 138 total cpu time spent up to now is 15.9 secs Computing kpt #: 139 total cpu time spent up to now is 16.0 secs Computing kpt #: 140 total cpu time spent up to now is 16.1 secs Computing kpt #: 141 total cpu time spent up to now is 16.2 secs Computing kpt #: 142 total cpu time spent up to now is 16.3 secs Computing kpt #: 143 total cpu time spent up to now is 16.4 secs Computing kpt #: 144 total cpu time spent up to now is 16.5 secs Computing kpt #: 145 total cpu time spent up to now is 16.5 secs Computing kpt #: 146 total cpu time spent up to now is 16.6 secs Computing kpt #: 147 total cpu time spent up to now is 16.7 secs Computing kpt #: 148 total cpu time spent up to now is 16.8 secs Computing kpt #: 149 total cpu time spent up to now is 16.9 secs Computing kpt #: 150 total cpu time spent up to now is 17.0 secs Computing kpt #: 151 total cpu time spent up to now is 17.1 secs Computing kpt #: 152 total cpu time spent up to now is 17.2 secs Computing kpt #: 153 total cpu time spent up to now is 17.2 secs Computing kpt #: 154 total cpu time spent up to now is 17.3 secs Computing kpt #: 155 total cpu time spent up to now is 17.4 secs Computing kpt #: 156 total cpu time spent up to now is 17.5 secs Computing kpt #: 157 total cpu time spent up to now is 17.6 secs Computing kpt #: 158 total cpu time spent up to now is 17.7 secs Computing kpt #: 159 total cpu time spent up to now is 17.8 secs Computing kpt #: 160 total cpu time spent up to now is 17.9 secs Computing kpt #: 161 total cpu time spent up to now is 18.0 secs Computing kpt #: 162 total cpu time spent up to now is 18.1 secs Computing kpt #: 163 total cpu time spent up to now is 18.2 secs Computing kpt #: 164 total cpu time spent up to now is 18.3 secs Computing kpt #: 165 total cpu time spent up to now is 18.5 secs Computing kpt #: 166 total cpu time spent up to now is 18.6 secs Computing kpt #: 167 total cpu time spent up to now is 18.7 secs Computing kpt #: 168 total cpu time spent up to now is 18.8 secs Computing kpt #: 169 total cpu time spent up to now is 19.0 secs Computing kpt #: 170 total cpu time spent up to now is 19.1 secs Computing kpt #: 171 total cpu time spent up to now is 19.2 secs Computing kpt #: 172 total cpu time spent up to now is 19.3 secs Computing kpt #: 173 total cpu time spent up to now is 19.5 secs Computing kpt #: 174 total cpu time spent up to now is 19.6 secs Computing kpt #: 175 total cpu time spent up to now is 19.7 secs Computing kpt #: 176 total cpu time spent up to now is 19.8 secs Computing kpt #: 177 total cpu time spent up to now is 19.9 secs Computing kpt #: 178 total cpu time spent up to now is 20.1 secs Computing kpt #: 179 total cpu time spent up to now is 20.2 secs Computing kpt #: 180 total cpu time spent up to now is 20.3 secs Computing kpt #: 181 total cpu time spent up to now is 20.4 secs Computing kpt #: 182 total cpu time spent up to now is 20.5 secs Computing kpt #: 183 total cpu time spent up to now is 20.7 secs Computing kpt #: 184 total cpu time spent up to now is 20.8 secs Computing kpt #: 185 total cpu time spent up to now is 20.9 secs Computing kpt #: 186 total cpu time spent up to now is 21.0 secs Computing kpt #: 187 total cpu time spent up to now is 21.1 secs Computing kpt #: 188 total cpu time spent up to now is 21.2 secs Computing kpt #: 189 total cpu time spent up to now is 21.3 secs Computing kpt #: 190 total cpu time spent up to now is 21.4 secs Computing kpt #: 191 total cpu time spent up to now is 21.5 secs Computing kpt #: 192 total cpu time spent up to now is 21.6 secs Computing kpt #: 193 total cpu time spent up to now is 21.7 secs Computing kpt #: 194 total cpu time spent up to now is 21.8 secs Computing kpt #: 195 total cpu time spent up to now is 21.9 secs Computing kpt #: 196 total cpu time spent up to now is 22.0 secs Computing kpt #: 197 total cpu time spent up to now is 22.1 secs Computing kpt #: 198 total cpu time spent up to now is 22.2 secs Computing kpt #: 199 total cpu time spent up to now is 22.3 secs Computing kpt #: 200 total cpu time spent up to now is 22.3 secs Computing kpt #: 201 total cpu time spent up to now is 22.4 secs Computing kpt #: 202 total cpu time spent up to now is 22.5 secs Computing kpt #: 203 total cpu time spent up to now is 22.6 secs Computing kpt #: 204 total cpu time spent up to now is 22.7 secs Computing kpt #: 205 total cpu time spent up to now is 22.8 secs Computing kpt #: 206 total cpu time spent up to now is 22.8 secs Computing kpt #: 207 total cpu time spent up to now is 22.9 secs Computing kpt #: 208 total cpu time spent up to now is 23.0 secs Computing kpt #: 209 total cpu time spent up to now is 23.1 secs Computing kpt #: 210 total cpu time spent up to now is 23.1 secs Computing kpt #: 211 total cpu time spent up to now is 23.2 secs Computing kpt #: 212 total cpu time spent up to now is 23.3 secs Computing kpt #: 213 total cpu time spent up to now is 23.4 secs Computing kpt #: 214 total cpu time spent up to now is 23.4 secs Computing kpt #: 215 total cpu time spent up to now is 23.5 secs Computing kpt #: 216 total cpu time spent up to now is 23.6 secs Computing kpt #: 217 total cpu time spent up to now is 23.7 secs Computing kpt #: 218 total cpu time spent up to now is 23.7 secs Computing kpt #: 219 total cpu time spent up to now is 23.8 secs Computing kpt #: 220 total cpu time spent up to now is 23.9 secs Computing kpt #: 221 total cpu time spent up to now is 24.0 secs Computing kpt #: 222 total cpu time spent up to now is 24.0 secs Computing kpt #: 223 total cpu time spent up to now is 24.1 secs Computing kpt #: 224 total cpu time spent up to now is 24.2 secs Computing kpt #: 225 total cpu time spent up to now is 24.3 secs Computing kpt #: 226 total cpu time spent up to now is 24.3 secs Computing kpt #: 227 total cpu time spent up to now is 24.4 secs Computing kpt #: 228 total cpu time spent up to now is 24.5 secs Computing kpt #: 229 total cpu time spent up to now is 24.6 secs Computing kpt #: 230 total cpu time spent up to now is 24.6 secs Computing kpt #: 231 total cpu time spent up to now is 24.7 secs Computing kpt #: 232 total cpu time spent up to now is 24.8 secs Computing kpt #: 233 total cpu time spent up to now is 24.9 secs Computing kpt #: 234 total cpu time spent up to now is 24.9 secs Computing kpt #: 235 total cpu time spent up to now is 25.0 secs Computing kpt #: 236 total cpu time spent up to now is 25.1 secs Computing kpt #: 237 total cpu time spent up to now is 25.2 secs Computing kpt #: 238 total cpu time spent up to now is 25.3 secs Computing kpt #: 239 total cpu time spent up to now is 25.3 secs Computing kpt #: 240 total cpu time spent up to now is 25.4 secs Computing kpt #: 241 total cpu time spent up to now is 25.5 secs Computing kpt #: 242 total cpu time spent up to now is 25.6 secs Computing kpt #: 243 total cpu time spent up to now is 25.7 secs Computing kpt #: 244 total cpu time spent up to now is 25.8 secs Computing kpt #: 245 total cpu time spent up to now is 25.9 secs Computing kpt #: 246 total cpu time spent up to now is 26.0 secs Computing kpt #: 247 total cpu time spent up to now is 26.1 secs Computing kpt #: 248 total cpu time spent up to now is 26.2 secs Computing kpt #: 249 total cpu time spent up to now is 26.3 secs Computing kpt #: 250 total cpu time spent up to now is 26.4 secs Computing kpt #: 251 total cpu time spent up to now is 26.5 secs Computing kpt #: 252 total cpu time spent up to now is 26.6 secs Computing kpt #: 253 total cpu time spent up to now is 26.7 secs Computing kpt #: 254 total cpu time spent up to now is 26.8 secs Computing kpt #: 255 total cpu time spent up to now is 26.9 secs Computing kpt #: 256 total cpu time spent up to now is 27.0 secs Computing kpt #: 257 total cpu time spent up to now is 27.1 secs Computing kpt #: 258 total cpu time spent up to now is 27.2 secs Computing kpt #: 259 total cpu time spent up to now is 27.2 secs Computing kpt #: 260 total cpu time spent up to now is 27.4 secs Computing kpt #: 261 total cpu time spent up to now is 27.4 secs Computing kpt #: 262 total cpu time spent up to now is 27.5 secs Computing kpt #: 263 total cpu time spent up to now is 27.6 secs Computing kpt #: 264 total cpu time spent up to now is 27.7 secs Computing kpt #: 265 total cpu time spent up to now is 27.8 secs Computing kpt #: 266 total cpu time spent up to now is 27.9 secs Computing kpt #: 267 total cpu time spent up to now is 28.0 secs Computing kpt #: 268 total cpu time spent up to now is 28.1 secs Computing kpt #: 269 total cpu time spent up to now is 28.2 secs Computing kpt #: 270 total cpu time spent up to now is 28.3 secs Computing kpt #: 271 total cpu time spent up to now is 28.4 secs Computing kpt #: 272 total cpu time spent up to now is 28.5 secs Computing kpt #: 273 total cpu time spent up to now is 28.5 secs Computing kpt #: 274 total cpu time spent up to now is 28.6 secs Computing kpt #: 275 total cpu time spent up to now is 28.7 secs Computing kpt #: 276 total cpu time spent up to now is 28.8 secs Computing kpt #: 277 total cpu time spent up to now is 28.9 secs Computing kpt #: 278 total cpu time spent up to now is 29.0 secs Computing kpt #: 279 total cpu time spent up to now is 29.1 secs Computing kpt #: 280 total cpu time spent up to now is 29.2 secs Computing kpt #: 281 total cpu time spent up to now is 29.2 secs Computing kpt #: 282 total cpu time spent up to now is 29.3 secs Computing kpt #: 283 total cpu time spent up to now is 29.4 secs Computing kpt #: 284 total cpu time spent up to now is 29.5 secs Computing kpt #: 285 total cpu time spent up to now is 29.6 secs Computing kpt #: 286 total cpu time spent up to now is 29.7 secs Computing kpt #: 287 total cpu time spent up to now is 29.7 secs Computing kpt #: 288 total cpu time spent up to now is 29.8 secs Computing kpt #: 289 total cpu time spent up to now is 29.9 secs Computing kpt #: 290 total cpu time spent up to now is 30.0 secs Computing kpt #: 291 total cpu time spent up to now is 30.1 secs Computing kpt #: 292 total cpu time spent up to now is 30.2 secs Computing kpt #: 293 total cpu time spent up to now is 30.3 secs Computing kpt #: 294 total cpu time spent up to now is 30.3 secs Computing kpt #: 295 total cpu time spent up to now is 30.4 secs Computing kpt #: 296 total cpu time spent up to now is 30.5 secs Computing kpt #: 297 total cpu time spent up to now is 30.6 secs Computing kpt #: 298 total cpu time spent up to now is 30.7 secs Computing kpt #: 299 total cpu time spent up to now is 30.8 secs Computing kpt #: 300 total cpu time spent up to now is 30.9 secs Computing kpt #: 301 total cpu time spent up to now is 31.0 secs Computing kpt #: 302 total cpu time spent up to now is 31.1 secs Computing kpt #: 303 total cpu time spent up to now is 31.2 secs Computing kpt #: 304 total cpu time spent up to now is 31.3 secs Computing kpt #: 305 total cpu time spent up to now is 31.4 secs Computing kpt #: 306 total cpu time spent up to now is 31.5 secs Computing kpt #: 307 total cpu time spent up to now is 31.6 secs Computing kpt #: 308 total cpu time spent up to now is 31.7 secs Computing kpt #: 309 total cpu time spent up to now is 31.7 secs Computing kpt #: 310 total cpu time spent up to now is 31.8 secs Computing kpt #: 311 total cpu time spent up to now is 31.9 secs Computing kpt #: 312 total cpu time spent up to now is 32.0 secs Computing kpt #: 313 total cpu time spent up to now is 32.1 secs Computing kpt #: 314 total cpu time spent up to now is 32.2 secs Computing kpt #: 315 total cpu time spent up to now is 32.3 secs Computing kpt #: 316 total cpu time spent up to now is 32.4 secs Computing kpt #: 317 total cpu time spent up to now is 32.5 secs Computing kpt #: 318 total cpu time spent up to now is 32.5 secs Computing kpt #: 319 total cpu time spent up to now is 32.6 secs Computing kpt #: 320 total cpu time spent up to now is 32.7 secs Computing kpt #: 321 total cpu time spent up to now is 32.8 secs Computing kpt #: 322 total cpu time spent up to now is 32.8 secs Computing kpt #: 323 total cpu time spent up to now is 32.9 secs Computing kpt #: 324 total cpu time spent up to now is 33.0 secs Computing kpt #: 325 total cpu time spent up to now is 33.1 secs Computing kpt #: 326 total cpu time spent up to now is 33.1 secs Computing kpt #: 327 total cpu time spent up to now is 33.2 secs Computing kpt #: 328 total cpu time spent up to now is 33.3 secs Computing kpt #: 329 total cpu time spent up to now is 33.4 secs Computing kpt #: 330 total cpu time spent up to now is 33.4 secs Computing kpt #: 331 total cpu time spent up to now is 33.5 secs Computing kpt #: 332 total cpu time spent up to now is 33.6 secs Computing kpt #: 333 total cpu time spent up to now is 33.7 secs Computing kpt #: 334 total cpu time spent up to now is 33.7 secs Computing kpt #: 335 total cpu time spent up to now is 33.8 secs Computing kpt #: 336 total cpu time spent up to now is 33.9 secs Computing kpt #: 337 total cpu time spent up to now is 34.0 secs Computing kpt #: 338 total cpu time spent up to now is 34.0 secs Computing kpt #: 339 total cpu time spent up to now is 34.1 secs Computing kpt #: 340 total cpu time spent up to now is 34.2 secs Computing kpt #: 341 total cpu time spent up to now is 34.3 secs Computing kpt #: 342 total cpu time spent up to now is 34.4 secs Computing kpt #: 343 total cpu time spent up to now is 34.5 secs Computing kpt #: 344 total cpu time spent up to now is 34.6 secs Computing kpt #: 345 total cpu time spent up to now is 34.7 secs Computing kpt #: 346 total cpu time spent up to now is 34.8 secs Computing kpt #: 347 total cpu time spent up to now is 34.9 secs Computing kpt #: 348 total cpu time spent up to now is 35.0 secs Computing kpt #: 349 total cpu time spent up to now is 35.1 secs Computing kpt #: 350 total cpu time spent up to now is 35.2 secs Computing kpt #: 351 total cpu time spent up to now is 35.3 secs Computing kpt #: 352 total cpu time spent up to now is 35.4 secs Computing kpt #: 353 total cpu time spent up to now is 35.4 secs Computing kpt #: 354 total cpu time spent up to now is 35.5 secs Computing kpt #: 355 total cpu time spent up to now is 35.6 secs Computing kpt #: 356 total cpu time spent up to now is 35.7 secs Computing kpt #: 357 total cpu time spent up to now is 35.8 secs Computing kpt #: 358 total cpu time spent up to now is 35.9 secs Computing kpt #: 359 total cpu time spent up to now is 36.0 secs Computing kpt #: 360 total cpu time spent up to now is 36.1 secs Computing kpt #: 361 total cpu time spent up to now is 36.2 secs Computing kpt #: 362 total cpu time spent up to now is 36.3 secs Computing kpt #: 363 total cpu time spent up to now is 36.4 secs Computing kpt #: 364 total cpu time spent up to now is 36.5 secs Computing kpt #: 365 total cpu time spent up to now is 36.6 secs Computing kpt #: 366 total cpu time spent up to now is 36.7 secs Computing kpt #: 367 total cpu time spent up to now is 36.8 secs Computing kpt #: 368 total cpu time spent up to now is 36.9 secs Computing kpt #: 369 total cpu time spent up to now is 37.0 secs Computing kpt #: 370 total cpu time spent up to now is 37.1 secs Computing kpt #: 371 total cpu time spent up to now is 37.2 secs Computing kpt #: 372 total cpu time spent up to now is 37.3 secs Computing kpt #: 373 total cpu time spent up to now is 37.4 secs Computing kpt #: 374 total cpu time spent up to now is 37.5 secs Computing kpt #: 375 total cpu time spent up to now is 37.6 secs Computing kpt #: 376 total cpu time spent up to now is 37.7 secs Computing kpt #: 377 total cpu time spent up to now is 37.8 secs Computing kpt #: 378 total cpu time spent up to now is 37.9 secs Computing kpt #: 379 total cpu time spent up to now is 38.0 secs Computing kpt #: 380 total cpu time spent up to now is 38.1 secs Computing kpt #: 381 total cpu time spent up to now is 38.2 secs Computing kpt #: 382 total cpu time spent up to now is 38.4 secs Computing kpt #: 383 total cpu time spent up to now is 38.5 secs Computing kpt #: 384 total cpu time spent up to now is 38.6 secs Computing kpt #: 385 total cpu time spent up to now is 38.7 secs Computing kpt #: 386 total cpu time spent up to now is 38.8 secs ethr = 5.56E-08, avg # of iterations = 14.4 total cpu time spent up to now is 38.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -4.6482 -4.6482 -4.6482 -4.6482 -3.8065 -3.8065 -3.8065 -3.8065 -3.7938 -3.7938 -2.3078 -2.3078 9.7709 9.7709 9.9433 9.9433 9.9433 9.9433 11.2518 11.2518 17.2874 17.2874 17.2874 17.2874 17.3426 17.3426 k = 0.0086-0.0050 0.0070 ( 1243 PWs) bands (ev): -4.6482 -4.6482 -4.6482 -4.6482 -3.8066 -3.8066 -3.8065 -3.8065 -3.7937 -3.7937 -2.3065 -2.3065 9.7643 9.7643 9.9308 9.9308 9.9412 9.9412 11.2714 11.2714 17.2811 17.2811 17.2859 17.2859 17.3397 17.3397 k = 0.0172-0.0100 0.0141 ( 1243 PWs) bands (ev): -4.6482 -4.6482 -4.6481 -4.6481 -3.8067 -3.8067 -3.8064 -3.8064 -3.7936 -3.7936 -2.3025 -2.3025 9.7417 9.7417 9.8987 9.8987 9.9350 9.9350 11.3276 11.3276 17.2599 17.2599 17.2815 17.2815 17.3339 17.3339 k = 0.0259-0.0149 0.0211 ( 1239 PWs) bands (ev): -4.6482 -4.6482 -4.6481 -4.6481 -3.8070 -3.8070 -3.8063 -3.8063 -3.7934 -3.7934 -2.2958 -2.2958 9.6967 9.6967 9.8600 9.8600 9.9247 9.9247 11.4137 11.4137 17.2215 17.2215 17.2746 17.2746 17.3293 17.3293 k = 0.0345-0.0199 0.0282 ( 1239 PWs) bands (ev): -4.6482 -4.6482 -4.6479 -4.6479 -3.8073 -3.8073 -3.8062 -3.8062 -3.7930 -3.7930 -2.2865 -2.2865 9.6258 9.6258 9.8254 9.8254 9.9104 9.9104 11.5225 11.5225 17.1673 17.1673 17.2653 17.2653 17.3267 17.3267 k = 0.0431-0.0249 0.0352 ( 1235 PWs) bands (ev): -4.6482 -4.6482 -4.6478 -4.6478 -3.8078 -3.8078 -3.8060 -3.8060 -3.7925 -3.7925 -2.2744 -2.2744 9.5348 9.5348 9.7953 9.7953 9.8922 9.8922 11.6479 11.6479 17.1006 17.1006 17.2537 17.2537 17.3257 17.3257 k = 0.0517-0.0299 0.0422 ( 1235 PWs) bands (ev): -4.6483 -4.6483 -4.6477 -4.6477 -3.8084 -3.8084 -3.8058 -3.8058 -3.7919 -3.7919 -2.2596 -2.2596 9.4313 9.4313 9.7661 9.7661 9.8701 9.8701 11.7854 11.7854 17.0240 17.0240 17.2383 17.2383 17.3262 17.3262 k = 0.0603-0.0348 0.0493 ( 1227 PWs) bands (ev): -4.6484 -4.6484 -4.6475 -4.6475 -3.8092 -3.8092 -3.8057 -3.8057 -3.7912 -3.7912 -2.2420 -2.2420 9.3209 9.3209 9.7358 9.7358 9.8443 9.8443 11.9315 11.9315 16.9399 16.9399 17.2119 17.2119 17.3284 17.3284 k = 0.0690-0.0398 0.0563 ( 1227 PWs) bands (ev): -4.6485 -4.6485 -4.6472 -4.6472 -3.8101 -3.8101 -3.8055 -3.8055 -3.7903 -3.7903 -2.2217 -2.2217 9.2067 9.2067 9.7032 9.7032 9.8148 9.8148 12.0839 12.0839 16.8502 16.8502 17.1387 17.1387 17.3325 17.3325 k = 0.0776-0.0448 0.0633 ( 1219 PWs) bands (ev): -4.6487 -4.6487 -4.6470 -4.6470 -3.8112 -3.8112 -3.8054 -3.8054 -3.7892 -3.7892 -2.1985 -2.1985 9.0907 9.0907 9.6678 9.6678 9.7820 9.7820 12.2406 12.2406 16.7565 16.7565 16.9566 16.9566 17.3088 17.3088 k = 0.0862-0.0498 0.0704 ( 1219 PWs) bands (ev): -4.6490 -4.6490 -4.6467 -4.6467 -3.8125 -3.8125 -3.8053 -3.8053 -3.7879 -3.7879 -2.1725 -2.1725 8.9743 8.9743 9.6296 9.6296 9.7459 9.7459 12.3997 12.3997 16.6600 16.6600 16.7170 16.7170 17.2859 17.2859 k = 0.0948-0.0547 0.0774 ( 1219 PWs) bands (ev): -4.6493 -4.6493 -4.6465 -4.6465 -3.8140 -3.8140 -3.8053 -3.8053 -3.7865 -3.7865 -2.1437 -2.1437 8.8582 8.8582 9.5886 9.5886 9.7067 9.7067 12.5595 12.5595 16.4655 16.4655 16.5617 16.5617 17.2806 17.2806 k = 0.1034-0.0597 0.0845 ( 1211 PWs) bands (ev): -4.6497 -4.6497 -4.6461 -4.6461 -3.8157 -3.8157 -3.8053 -3.8053 -3.7849 -3.7849 -2.1119 -2.1119 8.7431 8.7431 9.5449 9.5449 9.6647 9.6647 12.7177 12.7177 16.2146 16.2146 16.4624 16.4624 17.2834 17.2834 k = 0.1121-0.0647 0.0915 ( 1211 PWs) bands (ev): -4.6503 -4.6503 -4.6458 -4.6458 -3.8177 -3.8177 -3.8053 -3.8053 -3.7832 -3.7832 -2.0772 -2.0772 8.6293 8.6293 9.4987 9.4987 9.6200 9.6200 12.8714 12.8714 15.9702 15.9702 16.3628 16.3628 17.2920 17.2920 k = 0.1207-0.0697 0.0985 ( 1203 PWs) bands (ev): -4.6509 -4.6509 -4.6455 -4.6455 -3.8198 -3.8198 -3.8054 -3.8054 -3.7813 -3.7813 -2.0395 -2.0395 8.5171 8.5171 9.4500 9.4500 9.5728 9.5728 13.0165 13.0165 15.7374 15.7374 16.2634 16.2634 17.3056 17.3056 k = 0.1293-0.0747 0.1056 ( 1199 PWs) bands (ev): -4.6517 -4.6517 -4.6451 -4.6451 -3.8222 -3.8222 -3.8055 -3.8055 -3.7792 -3.7792 -1.9988 -1.9988 8.4068 8.4068 9.3991 9.3991 9.5234 9.5234 13.1467 13.1467 15.5232 15.5232 16.1645 16.1645 17.3239 17.3239 k = 0.1379-0.0796 0.1126 ( 1199 PWs) bands (ev): -4.6527 -4.6527 -4.6447 -4.6447 -3.8248 -3.8248 -3.8056 -3.8056 -3.7770 -3.7770 -1.9552 -1.9552 8.2985 8.2985 9.3463 9.3463 9.4719 9.4719 13.2526 13.2526 15.3373 15.3373 16.0666 16.0666 17.3468 17.3468 k = 0.1466-0.0846 0.1197 ( 1199 PWs) bands (ev): -4.6538 -4.6538 -4.6443 -4.6443 -3.8276 -3.8276 -3.8058 -3.8058 -3.7746 -3.7746 -1.9085 -1.9085 8.1922 8.1922 9.2916 9.2916 9.4186 9.4186 13.3211 13.3211 15.1930 15.1930 15.9698 15.9698 17.3742 17.3742 k = 0.1552-0.0896 0.1267 ( 1191 PWs) bands (ev): -4.6551 -4.6551 -4.6439 -4.6439 -3.8306 -3.8306 -3.8060 -3.8060 -3.7721 -3.7721 -1.8588 -1.8588 8.0880 8.0880 9.2354 9.2354 9.3637 9.3637 13.3371 13.3371 15.1056 15.1056 15.8745 15.8745 17.4061 17.4061 k = 0.1638-0.0946 0.1337 ( 1187 PWs) bands (ev): -4.6566 -4.6566 -4.6435 -4.6435 -3.8338 -3.8338 -3.8062 -3.8062 -3.7695 -3.7695 -1.8062 -1.8062 7.9859 7.9859 9.1779 9.1779 9.3074 9.3074 13.2910 13.2910 15.0848 15.0848 15.7808 15.7808 17.4425 17.4425 k = 0.1724-0.0995 0.1408 ( 1195 PWs) bands (ev): -4.6583 -4.6583 -4.6431 -4.6431 -3.8372 -3.8372 -3.8064 -3.8064 -3.7668 -3.7668 -1.7505 -1.7505 7.8859 7.8859 9.1192 9.1192 9.2499 9.2499 13.1853 13.1853 15.1281 15.1281 15.6887 15.6887 17.4832 17.4832 k = 0.1810-0.1045 0.1478 ( 1199 PWs) bands (ev): -4.6602 -4.6602 -4.6426 -4.6426 -3.8407 -3.8407 -3.8066 -3.8066 -3.7640 -3.7640 -1.6918 -1.6918 7.7881 7.7881 9.0596 9.0596 9.1915 9.1915 13.0328 13.0328 15.2228 15.2228 15.5986 15.5986 17.5282 17.5282 k = 0.1897-0.1095 0.1549 ( 1199 PWs) bands (ev): -4.6623 -4.6623 -4.6422 -4.6422 -3.8444 -3.8444 -3.8068 -3.8068 -3.7610 -3.7610 -1.6301 -1.6301 7.6922 7.6922 8.9993 8.9993 9.1323 9.1323 12.8482 12.8482 15.3542 15.3542 15.5104 15.5104 17.5774 17.5774 k = 0.1983-0.1145 0.1619 ( 1199 PWs) bands (ev): -4.6647 -4.6647 -4.6418 -4.6418 -3.8482 -3.8482 -3.8071 -3.8071 -3.7580 -3.7580 -1.5655 -1.5655 7.5984 7.5984 8.9384 8.9384 9.0726 9.0726 12.6434 12.6434 15.4243 15.4243 15.5105 15.5105 17.6307 17.6307 k = 0.2069-0.1195 0.1689 ( 1191 PWs) bands (ev): -4.6673 -4.6673 -4.6413 -4.6413 -3.8520 -3.8520 -3.8073 -3.8073 -3.7549 -3.7549 -1.4979 -1.4979 7.5064 7.5064 8.8773 8.8773 9.0125 9.0125 12.4263 12.4263 15.3403 15.3403 15.6837 15.6837 17.6882 17.6882 k = 0.2155-0.1244 0.1760 ( 1191 PWs) bands (ev): -4.6702 -4.6702 -4.6409 -4.6409 -3.8560 -3.8560 -3.8076 -3.8076 -3.7517 -3.7517 -1.4275 -1.4275 7.4161 7.4161 8.8160 8.8160 8.9523 8.9523 12.2023 12.2023 15.2585 15.2585 15.8685 15.8685 17.7496 17.7496 k = 0.2241-0.1294 0.1830 ( 1190 PWs) bands (ev): -4.6732 -4.6732 -4.6404 -4.6404 -3.8599 -3.8599 -3.8078 -3.8078 -3.7485 -3.7485 -1.3542 -1.3542 7.3276 7.3276 8.7548 8.7548 8.8920 8.8920 11.9747 11.9747 15.1790 15.1790 16.0616 16.0616 17.8149 17.8149 k = 0.2328-0.1344 0.1900 ( 1198 PWs) bands (ev): -4.6766 -4.6766 -4.6400 -4.6400 -3.8638 -3.8638 -3.8081 -3.8081 -3.7452 -3.7452 -1.2782 -1.2782 7.2405 7.2405 8.6937 8.6937 8.8319 8.8319 11.7459 11.7459 15.1017 15.1017 16.2605 16.2605 17.8840 17.8840 k = 0.2414-0.1394 0.1971 ( 1198 PWs) bands (ev): -4.6802 -4.6802 -4.6396 -4.6396 -3.8678 -3.8678 -3.8083 -3.8083 -3.7419 -3.7419 -1.1994 -1.1994 7.1548 7.1548 8.6332 8.6332 8.7722 8.7722 11.5175 11.5175 15.0267 15.0267 16.4636 16.4636 17.9567 17.9567 k = 0.2500-0.1443 0.2041 ( 1198 PWs) bands (ev): -4.6840 -4.6840 -4.6391 -4.6391 -3.8716 -3.8716 -3.8086 -3.8086 -3.7385 -3.7385 -1.1179 -1.1179 7.0702 7.0702 8.5731 8.5731 8.7130 8.7130 11.2908 11.2908 14.9541 14.9541 16.6697 16.6697 18.0331 18.0331 k = 0.2586-0.1493 0.2112 ( 1198 PWs) bands (ev): -4.6880 -4.6880 -4.6387 -4.6387 -3.8754 -3.8754 -3.8088 -3.8088 -3.7351 -3.7351 -1.0338 -1.0338 6.9867 6.9867 8.5138 8.5138 8.6545 8.6545 11.0667 11.0667 14.8838 14.8838 16.8777 16.8777 18.1129 18.1129 k = 0.2672-0.1543 0.2182 ( 1198 PWs) bands (ev): -4.6922 -4.6922 -4.6383 -4.6383 -3.8792 -3.8792 -3.8090 -3.8090 -3.7317 -3.7317 -0.9472 -0.9472 6.9039 6.9039 8.4554 8.4554 8.5968 8.5968 10.8460 10.8460 14.8160 14.8160 17.0867 17.0867 18.1961 18.1961 k = 0.2759-0.1593 0.2252 ( 1190 PWs) bands (ev): -4.6966 -4.6966 -4.6379 -4.6379 -3.8827 -3.8827 -3.8092 -3.8092 -3.7283 -3.7283 -0.8582 -0.8582 6.8216 6.8216 8.3979 8.3979 8.5401 8.5401 10.6294 10.6294 14.7506 14.7506 17.2961 17.2961 18.2827 18.2827 k = 0.2845-0.1642 0.2323 ( 1198 PWs) bands (ev): -4.7012 -4.7012 -4.6375 -4.6375 -3.8862 -3.8862 -3.8094 -3.8094 -3.7249 -3.7249 -0.7669 -0.7669 6.7396 6.7396 8.3416 8.3416 8.4844 8.4844 10.4175 10.4175 14.6875 14.6875 17.5050 17.5050 18.3726 18.3726 k = 0.2931-0.1692 0.2393 ( 1198 PWs) bands (ev): -4.7060 -4.7060 -4.6371 -4.6371 -3.8895 -3.8895 -3.8096 -3.8096 -3.7215 -3.7215 -0.6735 -0.6735 6.6577 6.6577 8.2866 8.2866 8.4300 8.4300 10.2110 10.2110 14.6270 14.6270 17.7127 17.7127 18.4657 18.4657 k = 0.3017-0.1742 0.2464 ( 1198 PWs) bands (ev): -4.7109 -4.7109 -4.6368 -4.6368 -3.8927 -3.8927 -3.8098 -3.8098 -3.7182 -3.7182 -0.5779 -0.5779 6.5754 6.5754 8.2329 8.2329 8.3769 8.3769 10.0103 10.0103 14.5688 14.5688 17.9183 17.9183 18.5622 18.5622 k = 0.3103-0.1792 0.2534 ( 1206 PWs) bands (ev): -4.7158 -4.7158 -4.6364 -4.6364 -3.8957 -3.8957 -3.8100 -3.8100 -3.7149 -3.7149 -0.4805 -0.4805 6.4926 6.4926 8.1808 8.1808 8.3253 8.3253 9.8160 9.8160 14.5132 14.5132 18.1208 18.1208 18.6623 18.6623 k = 0.3190-0.1842 0.2604 ( 1206 PWs) bands (ev): -4.7209 -4.7209 -4.6361 -4.6361 -3.8986 -3.8986 -3.8102 -3.8102 -3.7116 -3.7116 -0.3813 -0.3813 6.4090 6.4090 8.1303 8.1303 8.2752 8.2752 9.6287 9.6287 14.4600 14.4600 18.3189 18.3189 18.7665 18.7665 k = 0.3276-0.1891 0.2675 ( 1214 PWs) bands (ev): -4.7260 -4.7260 -4.6358 -4.6358 -3.9012 -3.9012 -3.8103 -3.8103 -3.7084 -3.7084 -0.2807 -0.2807 6.3243 6.3243 8.0815 8.0815 8.2268 8.2268 9.4489 9.4489 14.4092 14.4092 18.5108 18.5108 18.8759 18.8759 k = 0.3362-0.1941 0.2745 ( 1218 PWs) bands (ev): -4.7312 -4.7312 -4.6355 -4.6355 -3.9037 -3.9037 -3.8105 -3.8105 -3.7053 -3.7053 -0.1786 -0.1786 6.2383 6.2383 8.0345 8.0345 8.1802 8.1802 9.2770 9.2770 14.3609 14.3609 18.6936 18.6936 18.9924 18.9924 k = 0.3448-0.1991 0.2816 ( 1206 PWs) bands (ev): -4.7363 -4.7363 -4.6352 -4.6352 -3.9060 -3.9060 -3.8106 -3.8106 -3.7023 -3.7023 -0.0756 -0.0756 6.1507 6.1507 7.9894 7.9894 8.1354 8.1354 9.1136 9.1136 14.3151 14.3151 18.8633 18.8633 19.1190 19.1190 k = 0.3534-0.2041 0.2886 ( 1206 PWs) bands (ev): -4.7414 -4.7414 -4.6349 -4.6349 -3.9081 -3.9081 -3.8108 -3.8108 -3.6993 -3.6993 0.0283 0.0283 6.0616 6.0616 7.9463 7.9463 8.0926 8.0926 8.9590 8.9590 14.2718 14.2718 19.0166 19.0166 19.2582 19.2582 k = 0.3621-0.2090 0.2956 ( 1202 PWs) bands (ev): -4.7465 -4.7465 -4.6347 -4.6347 -3.9100 -3.9100 -3.8109 -3.8109 -3.6965 -3.6965 0.1325 0.1325 5.9707 5.9707 7.9053 7.9053 8.0518 8.0518 8.8136 8.8136 14.2310 14.2310 19.1534 19.1534 19.4089 19.4089 k = 0.3707-0.2140 0.3027 ( 1194 PWs) bands (ev): -4.7514 -4.7514 -4.6344 -4.6344 -3.9118 -3.9118 -3.8110 -3.8110 -3.6938 -3.6938 0.2369 0.2369 5.8783 5.8783 7.8665 7.8665 8.0131 8.0131 8.6778 8.6778 14.1926 14.1926 19.2778 19.2778 19.5660 19.5660 k = 0.3793-0.2190 0.3097 ( 1194 PWs) bands (ev): -4.7562 -4.7562 -4.6342 -4.6342 -3.9134 -3.9134 -3.8111 -3.8111 -3.6912 -3.6912 0.3408 0.3408 5.7845 5.7845 7.8299 7.8299 7.9766 7.9766 8.5518 8.5518 14.1567 14.1567 19.3942 19.3942 19.7239 19.7239 k = 0.3879-0.2240 0.3167 ( 1190 PWs) bands (ev): -4.7608 -4.7608 -4.6340 -4.6340 -3.9149 -3.9149 -3.8112 -3.8112 -3.6887 -3.6887 0.4439 0.4439 5.6897 5.6897 7.7956 7.7956 7.9423 7.9423 8.4356 8.4356 14.1233 14.1233 19.5053 19.5053 19.8471 19.8471 k = 0.3966-0.2289 0.3238 ( 1190 PWs) bands (ev): -4.7652 -4.7652 -4.6338 -4.6338 -3.9161 -3.9161 -3.8112 -3.8112 -3.6864 -3.6864 0.5455 0.5455 5.5945 5.5945 7.7636 7.7636 7.9103 7.9103 8.3292 8.3292 14.0924 14.0924 19.6123 19.6123 19.9575 19.9575 k = 0.4052-0.2339 0.3308 ( 1190 PWs) bands (ev): -4.7693 -4.7693 -4.6336 -4.6336 -3.9173 -3.9173 -3.8113 -3.8113 -3.6842 -3.6842 0.6450 0.6450 5.4996 5.4996 7.7341 7.7341 7.8807 7.8807 8.2327 8.2327 14.0640 14.0640 19.7155 19.7155 20.0663 20.0663 k = 0.4138-0.2389 0.3379 ( 1190 PWs) bands (ev): -4.7733 -4.7733 -4.6335 -4.6335 -3.9183 -3.9183 -3.8114 -3.8114 -3.6822 -3.6822 0.7416 0.7416 5.4059 5.4059 7.7070 7.7070 7.8535 7.8535 8.1458 8.1458 14.0380 14.0380 19.8147 19.8147 20.1727 20.1727 k = 0.4224-0.2439 0.3449 ( 1190 PWs) bands (ev): -4.7769 -4.7769 -4.6333 -4.6333 -3.9192 -3.9192 -3.8114 -3.8114 -3.6804 -3.6804 0.8344 0.8344 5.3144 5.3144 7.6825 7.6825 7.8287 7.8287 8.0684 8.0684 14.0145 14.0145 19.9095 19.9095 20.2757 20.2757 k = 0.4310-0.2489 0.3519 ( 1190 PWs) bands (ev): -4.7802 -4.7802 -4.6332 -4.6332 -3.9200 -3.9200 -3.8115 -3.8115 -3.6787 -3.6787 0.9225 0.9225 5.2266 5.2266 7.6605 7.6605 7.8065 7.8065 8.0001 8.0001 13.9935 13.9935 19.9989 19.9989 20.3743 20.3743 k = 0.4397-0.2538 0.3590 ( 1190 PWs) bands (ev): -4.7832 -4.7832 -4.6331 -4.6331 -3.9207 -3.9207 -3.8115 -3.8115 -3.6772 -3.6772 1.0047 1.0047 5.1436 5.1436 7.6411 7.6411 7.7867 7.7867 7.9407 7.9407 13.9749 13.9749 20.0820 20.0820 20.4672 20.4672 k = 0.4483-0.2588 0.3660 ( 1190 PWs) bands (ev): -4.7858 -4.7858 -4.6330 -4.6330 -3.9212 -3.9212 -3.8116 -3.8116 -3.6759 -3.6759 1.0797 1.0797 5.0672 5.0672 7.6244 7.6244 7.7696 7.7696 7.8899 7.8899 13.9589 13.9589 20.1578 20.1578 20.5530 20.5530 k = 0.4569-0.2638 0.3731 ( 1190 PWs) bands (ev): -4.7881 -4.7881 -4.6329 -4.6329 -3.9217 -3.9217 -3.8116 -3.8116 -3.6748 -3.6748 1.1464 1.1464 4.9988 4.9988 7.6103 7.6103 7.7550 7.7550 7.8474 7.8474 13.9453 13.9453 20.2249 20.2249 20.6300 20.6300 k = 0.4655-0.2688 0.3801 ( 1182 PWs) bands (ev): -4.7899 -4.7899 -4.6328 -4.6328 -3.9220 -3.9220 -3.8116 -3.8116 -3.6739 -3.6739 1.2034 1.2034 4.9400 4.9400 7.5988 7.5988 7.7430 7.7430 7.8129 7.8129 13.9342 13.9342 20.2821 20.2821 20.6964 20.6964 k = 0.4741-0.2737 0.3871 ( 1182 PWs) bands (ev): -4.7914 -4.7914 -4.6328 -4.6328 -3.9223 -3.9223 -3.8116 -3.8116 -3.6732 -3.6732 1.2493 1.2493 4.8923 4.8923 7.5900 7.5900 7.7337 7.7337 7.7862 7.7862 13.9255 13.9255 20.3283 20.3283 20.7505 20.7505 k = 0.4828-0.2787 0.3942 ( 1174 PWs) bands (ev): -4.7924 -4.7924 -4.6327 -4.6327 -3.9225 -3.9225 -3.8116 -3.8116 -3.6726 -3.6726 1.2831 1.2831 4.8572 4.8572 7.5837 7.5837 7.7270 7.7270 7.7673 7.7673 13.9193 13.9193 20.3621 20.3621 20.7906 20.7906 k = 0.4914-0.2837 0.4012 ( 1174 PWs) bands (ev): -4.7931 -4.7931 -4.6327 -4.6327 -3.9226 -3.9226 -3.8116 -3.8116 -3.6723 -3.6723 1.3038 1.3038 4.8357 4.8357 7.5799 7.5799 7.7230 7.7230 7.7559 7.7559 13.9156 13.9156 20.3828 20.3828 20.8153 20.8153 k = 0.5000-0.2887 0.4082 ( 1162 PWs) bands (ev): -4.7933 -4.7933 -4.6327 -4.6327 -3.9226 -3.9226 -3.8116 -3.8116 -3.6722 -3.6722 1.3108 1.3108 4.8284 4.8284 7.5787 7.5787 7.7217 7.7217 7.7522 7.7522 13.9144 13.9144 20.3898 20.3898 20.8236 20.8236 k = 0.5000-0.2887 0.4082 ( 1162 PWs) bands (ev): -4.7933 -4.7933 -4.6327 -4.6327 -3.9226 -3.9226 -3.8116 -3.8116 -3.6722 -3.6722 1.3108 1.3108 4.8284 4.8284 7.5787 7.5787 7.7217 7.7217 7.7522 7.7522 13.9144 13.9144 20.3898 20.3898 20.8236 20.8236 k = 0.5000-0.2787 0.4153 ( 1172 PWs) bands (ev): -4.7931 -4.7931 -4.6327 -4.6327 -3.9226 -3.9226 -3.8116 -3.8116 -3.6723 -3.6723 1.3109 1.3109 4.8299 4.8299 7.5137 7.5137 7.6638 7.6638 7.8759 7.8759 13.9194 13.9194 20.3778 20.3778 20.8101 20.8101 k = 0.5000-0.2688 0.4223 ( 1172 PWs) bands (ev): -4.7927 -4.7927 -4.6327 -4.6327 -3.9225 -3.9225 -3.8117 -3.8117 -3.6726 -3.6726 1.3112 1.3112 4.8345 4.8345 7.3822 7.3822 7.6420 7.6420 8.0316 8.0316 13.9344 13.9344 20.3379 20.3379 20.7762 20.7762 k = 0.5000-0.2588 0.4294 ( 1172 PWs) bands (ev): -4.7919 -4.7919 -4.6327 -4.6327 -3.9224 -3.9224 -3.8117 -3.8117 -3.6731 -3.6731 1.3118 1.3118 4.8420 4.8420 7.2424 7.2424 7.6228 7.6228 8.1948 8.1948 13.9593 13.9593 20.2608 20.2608 20.7380 20.7380 k = 0.5000-0.2489 0.4364 ( 1176 PWs) bands (ev): -4.7908 -4.7908 -4.6327 -4.6327 -3.9222 -3.9222 -3.8117 -3.8117 -3.6738 -3.6738 1.3126 1.3126 4.8524 4.8524 7.1039 7.1039 7.5992 7.5992 8.3630 8.3630 13.9939 13.9939 20.1414 20.1414 20.7073 20.7073 k = 0.5000-0.2389 0.4434 ( 1180 PWs) bands (ev): -4.7895 -4.7895 -4.6327 -4.6327 -3.9220 -3.9220 -3.8117 -3.8117 -3.6746 -3.6746 1.3135 1.3135 4.8659 4.8659 6.9687 6.9687 7.5700 7.5700 8.5355 8.5355 14.0379 14.0379 19.9848 19.9848 20.6781 20.6781 k = 0.5000-0.2289 0.4505 ( 1188 PWs) bands (ev): -4.7879 -4.7879 -4.6327 -4.6327 -3.9217 -3.9217 -3.8117 -3.8117 -3.6756 -3.6756 1.3147 1.3147 4.8823 4.8823 6.8376 6.8376 7.5353 7.5353 8.7120 8.7120 14.0911 14.0911 19.8001 19.8001 20.6233 20.6233 k = 0.5000-0.2190 0.4575 ( 1188 PWs) bands (ev): -4.7860 -4.7860 -4.6327 -4.6327 -3.9214 -3.9214 -3.8117 -3.8117 -3.6768 -3.6768 1.3161 1.3161 4.9017 4.9017 6.7109 6.7109 7.4952 7.4952 8.8921 8.8921 14.1532 14.1532 19.5956 19.5956 20.5339 20.5339 k = 0.5000-0.2090 0.4646 ( 1188 PWs) bands (ev): -4.7839 -4.7839 -4.6327 -4.6327 -3.9211 -3.9211 -3.8117 -3.8117 -3.6782 -3.6782 1.3177 1.3177 4.9240 4.9240 6.5887 6.5887 7.4502 7.4502 9.0757 9.0757 14.2237 14.2237 19.3770 19.3770 20.4243 20.4243 k = 0.5000-0.1991 0.4716 ( 1188 PWs) bands (ev): -4.7816 -4.7816 -4.6327 -4.6327 -3.9207 -3.9207 -3.8116 -3.8116 -3.6797 -3.6797 1.3194 1.3194 4.9491 4.9491 6.4713 6.4713 7.4005 7.4005 9.2627 9.2627 14.3024 14.3024 19.1483 19.1483 20.3016 20.3016 k = 0.5000-0.1891 0.4786 ( 1182 PWs) bands (ev): -4.7791 -4.7791 -4.6327 -4.6327 -3.9204 -3.9204 -3.8114 -3.8114 -3.6814 -3.6814 1.3213 1.3213 4.9771 4.9771 6.3587 6.3587 7.3465 7.3465 9.4528 9.4528 14.3887 14.3887 18.9121 18.9121 20.1688 20.1688 k = 0.5000-0.1792 0.4857 ( 1186 PWs) bands (ev): -4.7764 -4.7764 -4.6327 -4.6327 -3.9200 -3.9200 -3.8112 -3.8112 -3.6832 -3.6832 1.3233 1.3233 5.0079 5.0079 6.2511 6.2511 7.2887 7.2887 9.6459 9.6459 14.4823 14.4823 18.6705 18.6705 20.0278 20.0278 k = 0.5000-0.1692 0.4927 ( 1186 PWs) bands (ev): -4.7736 -4.7736 -4.6327 -4.6327 -3.9196 -3.9196 -3.8109 -3.8109 -3.6851 -3.6851 1.3255 1.3255 5.0415 5.0415 6.1486 6.1486 7.2274 7.2274 9.8418 9.8418 14.5827 14.5827 18.4250 18.4250 19.8800 19.8800 k = 0.5000-0.1593 0.4998 ( 1186 PWs) bands (ev): -4.7707 -4.7707 -4.6328 -4.6328 -3.9193 -3.9193 -3.8106 -3.8106 -3.6872 -3.6872 1.3277 1.3277 5.0778 5.0778 6.0513 6.0513 7.1631 7.1631 10.0404 10.0404 14.6896 14.6896 18.1768 18.1768 19.7264 19.7264 k = 0.5000-0.1493 0.5068 ( 1186 PWs) bands (ev): -4.7677 -4.7677 -4.6329 -4.6329 -3.9190 -3.9190 -3.8101 -3.8101 -3.6893 -3.6893 1.3300 1.3300 5.1168 5.1168 5.9593 5.9593 7.0961 7.0961 10.2413 10.2413 14.8026 14.8026 17.9269 17.9269 19.5680 19.5680 k = 0.5000-0.1394 0.5138 ( 1184 PWs) bands (ev): -4.7647 -4.7647 -4.6329 -4.6329 -3.9187 -3.9187 -3.8096 -3.8096 -3.6915 -3.6915 1.3323 1.3323 5.1584 5.1584 5.8727 5.8727 7.0269 7.0269 10.4444 10.4444 14.9212 14.9212 17.6762 17.6762 19.4056 19.4056 k = 0.5000-0.1294 0.5209 ( 1184 PWs) bands (ev): -4.7617 -4.7617 -4.6330 -4.6330 -3.9184 -3.9184 -3.8089 -3.8089 -3.6938 -3.6938 1.3347 1.3347 5.2025 5.2025 5.7916 5.7916 6.9557 6.9557 10.6492 10.6492 15.0452 15.0452 17.4255 17.4255 19.2400 19.2400 k = 0.5000-0.1195 0.5279 ( 1182 PWs) bands (ev): -4.7587 -4.7587 -4.6331 -4.6331 -3.9182 -3.9182 -3.8082 -3.8082 -3.6961 -3.6961 1.3370 1.3370 5.2492 5.2492 5.7161 5.7161 6.8829 6.8829 10.8555 10.8555 15.1741 15.1741 17.1757 17.1757 19.0719 19.0719 k = 0.5000-0.1095 0.5349 ( 1182 PWs) bands (ev): -4.7558 -4.7558 -4.6332 -4.6332 -3.9180 -3.9180 -3.8074 -3.8074 -3.6984 -3.6984 1.3393 1.3393 5.2982 5.2982 5.6462 5.6462 6.8089 6.8089 11.0627 11.0627 15.3077 15.3077 16.9275 16.9275 18.9016 18.9016 k = 0.5000-0.0995 0.5420 ( 1182 PWs) bands (ev): -4.7530 -4.7530 -4.6334 -4.6334 -3.9178 -3.9178 -3.8065 -3.8065 -3.7007 -3.7007 1.3415 1.3415 5.3496 5.3496 5.5822 5.5822 6.7340 6.7340 11.2701 11.2701 15.4455 15.4455 16.6819 16.6819 18.7298 18.7298 k = 0.5000-0.0896 0.5490 ( 1182 PWs) bands (ev): -4.7503 -4.7503 -4.6335 -4.6335 -3.9177 -3.9177 -3.8056 -3.8056 -3.7029 -3.7029 1.3436 1.3436 5.4029 5.4029 5.5244 5.5244 6.6583 6.6583 11.4770 11.4770 15.5872 15.5872 16.4400 16.4400 18.5569 18.5569 k = 0.5000-0.0796 0.5561 ( 1182 PWs) bands (ev): -4.7478 -4.7478 -4.6336 -4.6336 -3.9176 -3.9176 -3.8046 -3.8046 -3.7051 -3.7051 1.3456 1.3456 5.4530 5.4530 5.4778 5.4778 6.5823 6.5823 11.6822 11.6822 15.7324 15.7324 16.2035 16.2035 18.3833 18.3833 k = 0.5000-0.0697 0.5631 ( 1190 PWs) bands (ev): -4.7455 -4.7455 -4.6338 -4.6338 -3.9175 -3.9175 -3.8036 -3.8036 -3.7071 -3.7071 1.3474 1.3474 5.4232 5.4232 5.5192 5.5192 6.5062 6.5062 11.8841 11.8841 15.8765 15.8765 15.9781 15.9781 18.2093 18.2093 k = 0.5000-0.0597 0.5701 ( 1188 PWs) bands (ev): -4.7434 -4.7434 -4.6339 -4.6339 -3.9175 -3.9175 -3.8027 -3.8027 -3.7090 -3.7090 1.3491 1.3491 5.3835 5.3835 5.5786 5.5786 6.4302 6.4302 12.0805 12.0805 15.7482 15.7482 16.0374 16.0374 18.0353 18.0353 k = 0.5000-0.0498 0.5772 ( 1192 PWs) bands (ev): -4.7416 -4.7416 -4.6340 -4.6340 -3.9175 -3.9175 -3.8018 -3.8018 -3.7107 -3.7107 1.3505 1.3505 5.3494 5.3494 5.6403 5.6403 6.3547 6.3547 12.2682 12.2682 15.5405 15.5405 16.1917 16.1917 17.8616 17.8616 k = 0.5000-0.0398 0.5842 ( 1192 PWs) bands (ev): -4.7401 -4.7401 -4.6341 -4.6341 -3.9175 -3.9175 -3.8010 -3.8010 -3.7122 -3.7122 1.3517 1.3517 5.3214 5.3214 5.7036 5.7036 6.2799 6.2799 12.4422 12.4422 15.3492 15.3492 16.3496 16.3496 17.6884 17.6884 k = 0.5000-0.0299 0.5913 ( 1192 PWs) bands (ev): -4.7389 -4.7389 -4.6342 -4.6342 -3.9175 -3.9175 -3.8004 -3.8004 -3.7133 -3.7133 1.3527 1.3527 5.2995 5.2995 5.7683 5.7683 6.2063 6.2063 12.5957 12.5957 15.1821 15.1821 16.5101 16.5101 17.5159 17.5159 k = 0.5000-0.0199 0.5983 ( 1188 PWs) bands (ev): -4.7380 -4.7380 -4.6343 -4.6343 -3.9175 -3.9175 -3.7999 -3.7999 -3.7142 -3.7142 1.3534 1.3534 5.2839 5.2839 5.8334 5.8334 6.1348 6.1348 12.7190 12.7190 15.0491 15.0491 16.6730 16.6730 17.3446 17.3446 k = 0.5000-0.0100 0.6053 ( 1180 PWs) bands (ev): -4.7374 -4.7374 -4.6343 -4.6343 -3.9174 -3.9174 -3.7995 -3.7995 -3.7147 -3.7147 1.3538 1.3538 5.2745 5.2745 5.8957 5.8957 6.0686 6.0686 12.8004 12.8004 14.9618 14.9618 16.8379 16.8379 17.1746 17.1746 k = 0.5000 0.0000 0.6124 ( 1176 PWs) bands (ev): -4.7373 -4.7373 -4.6343 -4.6343 -3.9174 -3.9174 -3.7994 -3.7994 -3.7149 -3.7149 1.3540 1.3540 5.2713 5.2713 5.9326 5.9326 6.0304 6.0304 12.8291 12.8291 14.9312 14.9312 16.9932 16.9932 17.0177 17.0177 k = 0.5000 0.0000 0.6124 ( 1176 PWs) bands (ev): -4.7373 -4.7373 -4.6343 -4.6343 -3.9174 -3.9174 -3.7994 -3.7994 -3.7149 -3.7149 1.3540 1.3540 5.2713 5.2713 5.9326 5.9326 6.0304 6.0304 12.8291 12.8291 14.9312 14.9312 16.9932 16.9932 17.0177 17.0177 k = 0.4940 0.0103 0.6124 ( 1184 PWs) bands (ev): -4.7373 -4.7373 -4.6344 -4.6344 -3.9174 -3.9174 -3.7995 -3.7995 -3.7148 -3.7148 1.3527 1.3527 5.2645 5.2645 5.9147 5.9147 6.0609 6.0609 12.8147 12.8147 14.9436 14.9436 16.8929 16.8929 17.1226 17.1226 k = 0.4881 0.0206 0.6124 ( 1186 PWs) bands (ev): -4.7373 -4.7373 -4.6344 -4.6344 -3.9173 -3.9173 -3.7997 -3.7997 -3.7147 -3.7147 1.3490 1.3490 5.2464 5.2464 5.8776 5.8776 6.1330 6.1330 12.7718 12.7718 14.9804 14.9804 16.7897 16.7897 17.2397 17.2397 k = 0.4821 0.0309 0.6124 ( 1186 PWs) bands (ev): -4.7374 -4.7374 -4.6343 -4.6343 -3.9171 -3.9171 -3.7999 -3.7999 -3.7144 -3.7144 1.3433 1.3433 5.2207 5.2207 5.8371 5.8371 6.2269 6.2269 12.7022 12.7022 15.0397 15.0397 16.6954 16.6954 17.3576 17.3576 k = 0.4762 0.0412 0.6124 ( 1186 PWs) bands (ev): -4.7376 -4.7376 -4.6343 -4.6343 -3.9168 -3.9168 -3.8003 -3.8003 -3.7140 -3.7140 1.3361 1.3361 5.1906 5.1906 5.7969 5.7969 6.3352 6.3352 12.6090 12.6090 15.1177 15.1177 16.6107 16.6107 17.4760 17.4760 k = 0.4702 0.0515 0.6124 ( 1190 PWs) bands (ev): -4.7377 -4.7377 -4.6343 -4.6343 -3.9165 -3.9165 -3.8008 -3.8008 -3.7135 -3.7135 1.3276 1.3276 5.1584 5.1584 5.7581 5.7581 6.4540 6.4540 12.4962 12.4962 15.2100 15.2100 16.5368 16.5368 17.5945 17.5945 k = 0.4643 0.0619 0.6124 ( 1186 PWs) bands (ev): -4.7379 -4.7379 -4.6343 -4.6343 -3.9161 -3.9161 -3.8014 -3.8014 -3.7129 -3.7129 1.3182 1.3182 5.1254 5.1254 5.7212 5.7212 6.5810 6.5810 12.3676 12.3676 15.3112 15.3112 16.4753 16.4753 17.7126 17.7126 k = 0.4583 0.0722 0.6124 ( 1187 PWs) bands (ev): -4.7381 -4.7381 -4.6343 -4.6343 -3.9156 -3.9156 -3.8021 -3.8021 -3.7123 -3.7123 1.3081 1.3081 5.0927 5.0927 5.6863 5.6863 6.7145 6.7145 12.2265 12.2265 15.4157 15.4157 16.4285 16.4285 17.8300 17.8300 k = 0.4524 0.0825 0.6124 ( 1187 PWs) bands (ev): -4.7384 -4.7384 -4.6342 -4.6342 -3.9150 -3.9150 -3.8029 -3.8029 -3.7116 -3.7116 1.2977 1.2977 5.0610 5.0610 5.6535 5.6535 6.8531 6.8531 12.0760 12.0760 15.5166 15.5166 16.4007 16.4007 17.9461 17.9461 k = 0.4464 0.0928 0.6124 ( 1187 PWs) bands (ev): -4.7386 -4.7386 -4.6342 -4.6342 -3.9144 -3.9144 -3.8037 -3.8037 -3.7108 -3.7108 1.2871 1.2871 5.0307 5.0307 5.6230 5.6230 6.9956 6.9956 11.9186 11.9186 15.6057 15.6057 16.3975 16.3975 18.0604 18.0604 k = 0.4405 0.1031 0.6124 ( 1185 PWs) bands (ev): -4.7389 -4.7389 -4.6342 -4.6342 -3.9138 -3.9138 -3.8045 -3.8045 -3.7101 -3.7101 1.2767 1.2767 5.0023 5.0023 5.5948 5.5948 7.1410 7.1410 11.7566 11.7566 15.6748 15.6748 16.4250 16.4250 18.1723 18.1723 k = 0.4345 0.1134 0.6124 ( 1185 PWs) bands (ev): -4.7392 -4.7392 -4.6342 -4.6342 -3.9131 -3.9131 -3.8054 -3.8054 -3.7093 -3.7093 1.2666 1.2666 4.9759 4.9759 5.5689 5.5689 7.2881 7.2881 11.5920 11.5920 15.7194 15.7194 16.4856 16.4856 18.2809 18.2809 k = 0.4286 0.1237 0.6124 ( 1185 PWs) bands (ev): -4.7395 -4.7395 -4.6341 -4.6341 -3.9125 -3.9125 -3.8063 -3.8063 -3.7085 -3.7085 1.2569 1.2569 4.9517 4.9517 5.5454 5.5454 7.4357 7.4357 11.4268 11.4268 15.7415 15.7415 16.5757 16.5757 18.3854 18.3854 k = 0.4226 0.1340 0.6124 ( 1181 PWs) bands (ev): -4.7397 -4.7397 -4.6341 -4.6341 -3.9118 -3.9118 -3.8072 -3.8072 -3.7078 -3.7078 1.2479 1.2479 4.9298 4.9298 5.5243 5.5243 7.5825 7.5825 11.2630 11.2630 15.7474 15.7474 16.6866 16.6866 18.4848 18.4848 k = 0.4167 0.1443 0.6124 ( 1179 PWs) bands (ev): -4.7400 -4.7400 -4.6341 -4.6341 -3.9112 -3.9112 -3.8080 -3.8080 -3.7071 -3.7071 1.2397 1.2397 4.9103 4.9103 5.5056 5.5056 7.7267 7.7267 11.1029 11.1029 15.7438 15.7438 16.8098 16.8098 18.5778 18.5778 k = 0.4107 0.1546 0.6124 ( 1181 PWs) bands (ev): -4.7402 -4.7402 -4.6340 -4.6340 -3.9106 -3.9106 -3.8088 -3.8088 -3.7065 -3.7065 1.2323 1.2323 4.8933 4.8933 5.4894 5.4894 7.8661 7.8661 10.9490 10.9490 15.7354 15.7354 16.9376 16.9376 18.6630 18.6630 k = 0.4048 0.1650 0.6124 ( 1181 PWs) bands (ev): -4.7405 -4.7405 -4.6340 -4.6340 -3.9100 -3.9100 -3.8094 -3.8094 -3.7060 -3.7060 1.2259 1.2259 4.8789 4.8789 5.4756 5.4756 7.9977 7.9977 10.8046 10.8046 15.7254 15.7254 17.0636 17.0636 18.7391 18.7391 k = 0.3988 0.1753 0.6124 ( 1181 PWs) bands (ev): -4.7406 -4.7406 -4.6340 -4.6340 -3.9096 -3.9096 -3.8100 -3.8100 -3.7055 -3.7055 1.2205 1.2205 4.8670 4.8670 5.4643 5.4643 8.1178 8.1178 10.6738 10.6738 15.7156 15.7156 17.1819 17.1819 18.8044 18.8044 k = 0.3929 0.1856 0.6124 ( 1179 PWs) bands (ev): -4.7408 -4.7408 -4.6340 -4.6340 -3.9092 -3.9092 -3.8105 -3.8105 -3.7051 -3.7051 1.2163 1.2163 4.8577 4.8577 5.4555 5.4555 8.2214 8.2214 10.5617 10.5617 15.7071 15.7071 17.2858 17.2858 18.8572 18.8572 k = 0.3869 0.1959 0.6124 ( 1184 PWs) bands (ev): -4.7409 -4.7409 -4.6340 -4.6340 -3.9089 -3.9089 -3.8108 -3.8108 -3.7048 -3.7048 1.2132 1.2132 4.8511 4.8511 5.4492 5.4492 8.3024 8.3024 10.4745 10.4745 15.7007 15.7007 17.3680 17.3680 18.8961 18.8961 k = 0.3810 0.2062 0.6124 ( 1182 PWs) bands (ev): -4.7410 -4.7410 -4.6339 -4.6339 -3.9088 -3.9088 -3.8111 -3.8111 -3.7047 -3.7047 1.2114 1.2114 4.8471 4.8471 5.4455 5.4455 8.3545 8.3545 10.4186 10.4186 15.6967 15.6967 17.4214 17.4214 18.9198 18.9198 k = 0.3750 0.2165 0.6124 ( 1172 PWs) bands (ev): -4.7410 -4.7410 -4.6339 -4.6339 -3.9087 -3.9087 -3.8111 -3.8111 -3.7046 -3.7046 1.2108 1.2108 4.8458 4.8458 5.4442 5.4442 8.3725 8.3725 10.3993 10.3993 15.6953 15.6953 17.4399 17.4399 18.9278 18.9278 k = 0.3750 0.2165 0.6124 ( 1172 PWs) bands (ev): -4.7410 -4.7410 -4.6339 -4.6339 -3.9087 -3.9087 -3.8111 -3.8111 -3.7046 -3.7046 1.2108 1.2108 4.8458 4.8458 5.4442 5.4442 8.3725 8.3725 10.3993 10.3993 15.6953 15.6953 17.4399 17.4399 18.9278 18.9278 k = 0.3690 0.2130 0.6025 ( 1184 PWs) bands (ev): -4.7370 -4.7370 -4.6342 -4.6342 -3.9072 -3.9072 -3.8109 -3.8109 -3.7071 -3.7071 1.1836 1.1836 4.7609 4.7609 5.5031 5.5031 8.4408 8.4408 10.5025 10.5025 15.8174 15.8174 17.2705 17.2705 18.8035 18.8035 k = 0.3629 0.2095 0.5926 ( 1184 PWs) bands (ev): -4.7330 -4.7330 -4.6345 -4.6345 -3.9056 -3.9056 -3.8106 -3.8106 -3.7095 -3.7095 1.1520 1.1520 4.6845 4.6845 5.5644 5.5644 8.5116 8.5116 10.6045 10.6045 15.9309 15.9309 17.1035 17.1035 18.6802 18.6802 k = 0.3569 0.2060 0.5827 ( 1180 PWs) bands (ev): -4.7291 -4.7291 -4.6347 -4.6347 -3.9040 -3.9040 -3.8103 -3.8103 -3.7120 -3.7120 1.1157 1.1157 4.6168 4.6168 5.6282 5.6282 8.5849 8.5849 10.7056 10.7056 16.0332 16.0332 16.9392 16.9392 18.5581 18.5581 k = 0.3508 0.2025 0.5729 ( 1192 PWs) bands (ev): -4.7252 -4.7252 -4.6351 -4.6351 -3.9023 -3.9023 -3.8099 -3.8099 -3.7144 -3.7144 1.0745 1.0745 4.5583 4.5583 5.6943 5.6943 8.6604 8.6604 10.8060 10.8060 16.1213 16.1213 16.7782 16.7782 18.4374 18.4374 k = 0.3448 0.1990 0.5630 ( 1192 PWs) bands (ev): -4.7213 -4.7213 -4.6354 -4.6354 -3.9005 -3.9005 -3.8095 -3.8095 -3.7168 -3.7168 1.0282 1.0282 4.5091 4.5091 5.7627 5.7627 8.7382 8.7382 10.9060 10.9060 16.1920 16.1920 16.6217 16.6217 18.3184 18.3184 k = 0.3387 0.1956 0.5531 ( 1192 PWs) bands (ev): -4.7175 -4.7175 -4.6357 -4.6357 -3.8987 -3.8987 -3.8091 -3.8091 -3.7191 -3.7191 0.9770 0.9770 4.4693 4.4693 5.8334 5.8334 8.8179 8.8179 11.0059 11.0059 16.2398 16.2398 16.4738 16.4738 18.2011 18.2011 k = 0.3327 0.1921 0.5432 ( 1196 PWs) bands (ev): -4.7138 -4.7138 -4.6361 -4.6361 -3.8968 -3.8968 -3.8087 -3.8087 -3.7214 -3.7214 0.9208 0.9208 4.4390 4.4390 5.9062 5.9062 8.8995 8.8995 11.1059 11.1059 16.2359 16.2359 16.3627 16.3627 18.0856 18.0856 k = 0.3266 0.1886 0.5334 ( 1194 PWs) bands (ev): -4.7102 -4.7102 -4.6364 -4.6364 -3.8949 -3.8949 -3.8082 -3.8082 -3.7236 -3.7236 0.8598 0.8598 4.4180 4.4180 5.9811 5.9811 8.9828 8.9828 11.2061 11.2061 16.1297 16.1297 16.3394 16.3394 17.9722 17.9722 k = 0.3206 0.1851 0.5235 ( 1194 PWs) bands (ev): -4.7066 -4.7066 -4.6368 -4.6368 -3.8929 -3.8929 -3.8077 -3.8077 -3.7258 -3.7258 0.7943 0.7943 4.4063 4.4063 6.0580 6.0580 9.0676 9.0676 11.3068 11.3068 15.9921 15.9921 16.3340 16.3340 17.8609 17.8609 k = 0.3145 0.1816 0.5136 ( 1194 PWs) bands (ev): -4.7032 -4.7032 -4.6371 -4.6371 -3.8909 -3.8909 -3.8072 -3.8072 -3.7279 -3.7279 0.7245 0.7245 4.4035 4.4035 6.1370 6.1370 9.1536 9.1536 11.4082 11.4082 15.8525 15.8525 16.3186 16.3186 17.7519 17.7519 k = 0.3085 0.1781 0.5037 ( 1193 PWs) bands (ev): -4.6999 -4.6999 -4.6374 -4.6374 -3.8889 -3.8889 -3.8067 -3.8067 -3.7299 -3.7299 0.6509 0.6509 4.4093 4.4093 6.2178 6.2178 9.2407 9.2407 11.5104 11.5104 15.7155 15.7155 16.2911 16.2911 17.6452 17.6452 k = 0.3024 0.1746 0.4938 ( 1185 PWs) bands (ev): -4.6968 -4.6968 -4.6378 -4.6378 -3.8868 -3.8868 -3.8062 -3.8062 -3.7318 -3.7318 0.5737 0.5737 4.4235 4.4235 6.3005 6.3005 9.3287 9.3287 11.6136 11.6136 15.5821 15.5821 16.2522 16.2522 17.5411 17.5411 k = 0.2964 0.1711 0.4840 ( 1185 PWs) bands (ev): -4.6937 -4.6937 -4.6381 -4.6381 -3.8848 -3.8848 -3.8057 -3.8057 -3.7337 -3.7337 0.4936 0.4936 4.4457 4.4457 6.3849 6.3849 9.4171 9.4171 11.7179 11.7179 15.4531 15.4531 16.2036 16.2036 17.4395 17.4395 k = 0.2903 0.1676 0.4741 ( 1189 PWs) bands (ev): -4.6908 -4.6908 -4.6384 -4.6384 -3.8827 -3.8827 -3.8051 -3.8051 -3.7354 -3.7354 0.4108 0.4108 4.4754 4.4754 6.4710 6.4710 9.5056 9.5056 11.8235 11.8235 15.3290 15.3290 16.1467 16.1467 17.3406 17.3406 k = 0.2843 0.1641 0.4642 ( 1189 PWs) bands (ev): -4.6881 -4.6881 -4.6387 -4.6387 -3.8806 -3.8806 -3.8046 -3.8046 -3.7371 -3.7371 0.3259 0.3259 4.5123 4.5123 6.5587 6.5587 9.5940 9.5940 11.9305 11.9305 15.2102 15.2102 16.0829 16.0829 17.2445 17.2445 k = 0.2782 0.1606 0.4543 ( 1189 PWs) bands (ev): -4.6854 -4.6854 -4.6389 -4.6389 -3.8786 -3.8786 -3.8041 -3.8041 -3.7388 -3.7388 0.2392 0.2392 4.5560 4.5560 6.6479 6.6479 9.6818 9.6818 12.0390 12.0390 15.0972 15.0972 16.0135 16.0135 17.1512 17.1512 k = 0.2722 0.1571 0.4445 ( 1189 PWs) bands (ev): -4.6830 -4.6830 -4.6392 -4.6392 -3.8765 -3.8765 -3.8036 -3.8036 -3.7403 -3.7403 0.1511 0.1511 4.6062 4.6062 6.7385 6.7385 9.7685 9.7685 12.1490 12.1490 14.9905 14.9905 15.9396 15.9396 17.0610 17.0610 k = 0.2661 0.1536 0.4346 ( 1189 PWs) bands (ev): -4.6806 -4.6806 -4.6394 -4.6394 -3.8744 -3.8744 -3.8032 -3.8032 -3.7418 -3.7418 0.0620 0.0620 4.6625 4.6625 6.8304 6.8304 9.8538 9.8538 12.2607 12.2607 14.8905 14.8905 15.8619 15.8619 16.9739 16.9739 k = 0.2601 0.1502 0.4247 ( 1193 PWs) bands (ev): -4.6784 -4.6784 -4.6395 -4.6395 -3.8724 -3.8724 -3.8027 -3.8027 -3.7432 -3.7432 -0.0277 -0.0277 4.7246 4.7246 6.9235 6.9235 9.9369 9.9369 12.3741 12.3741 14.7980 14.7980 15.7812 15.7812 16.8900 16.8900 k = 0.2540 0.1467 0.4148 ( 1195 PWs) bands (ev): -4.6764 -4.6764 -4.6397 -4.6397 -3.8703 -3.8703 -3.8023 -3.8023 -3.7446 -3.7446 -0.1177 -0.1177 4.7921 4.7921 7.0178 7.0178 10.0174 10.0174 12.4893 12.4893 14.7135 14.7135 15.6981 15.6981 16.8094 16.8094 k = 0.2480 0.1432 0.4050 ( 1195 PWs) bands (ev): -4.6744 -4.6744 -4.6398 -4.6398 -3.8682 -3.8682 -3.8019 -3.8019 -3.7459 -3.7459 -0.2078 -0.2078 4.8649 4.8649 7.1130 7.1130 10.0947 10.0947 12.6062 12.6062 14.6377 14.6377 15.6131 15.6131 16.7322 16.7322 k = 0.2419 0.1397 0.3951 ( 1195 PWs) bands (ev): -4.6726 -4.6726 -4.6398 -4.6398 -3.8662 -3.8662 -3.8016 -3.8016 -3.7472 -3.7472 -0.2975 -0.2975 4.9427 4.9427 7.2091 7.2091 10.1680 10.1680 12.7249 12.7249 14.5712 14.5712 15.5265 15.5265 16.6586 16.6586 k = 0.2359 0.1362 0.3852 ( 1193 PWs) bands (ev): -4.6710 -4.6710 -4.6399 -4.6399 -3.8642 -3.8642 -3.8012 -3.8012 -3.7484 -3.7484 -0.3868 -0.3868 5.0252 5.0252 7.3060 7.3060 10.2367 10.2367 12.8454 12.8454 14.5148 14.5148 15.4387 15.4387 16.5886 16.5886 k = 0.2298 0.1327 0.3753 ( 1193 PWs) bands (ev): -4.6694 -4.6694 -4.6399 -4.6399 -3.8621 -3.8621 -3.8010 -3.8010 -3.7497 -3.7497 -0.4753 -0.4753 5.1122 5.1122 7.4035 7.4035 10.3002 10.3002 12.9676 12.9676 14.4693 14.4693 15.3500 15.3500 16.5224 16.5224 k = 0.2238 0.1292 0.3654 ( 1193 PWs) bands (ev): -4.6680 -4.6680 -4.6399 -4.6399 -3.8601 -3.8601 -3.8007 -3.8007 -3.7509 -3.7509 -0.5629 -0.5629 5.2035 5.2035 7.5015 7.5015 10.3577 10.3577 13.0915 13.0915 14.4352 14.4352 15.2605 15.2605 16.4601 16.4601 k = 0.2177 0.1257 0.3556 ( 1193 PWs) bands (ev): -4.6666 -4.6666 -4.6399 -4.6399 -3.8581 -3.8581 -3.8005 -3.8005 -3.7521 -3.7521 -0.6494 -0.6494 5.2990 5.2990 7.5998 7.5998 10.4086 10.4086 13.2169 13.2169 14.4134 14.4134 15.1706 15.1706 16.4017 16.4017 k = 0.2117 0.1222 0.3457 ( 1195 PWs) bands (ev): -4.6654 -4.6654 -4.6399 -4.6399 -3.8561 -3.8561 -3.8003 -3.8003 -3.7533 -3.7533 -0.7346 -0.7346 5.3984 5.3984 7.6983 7.6983 10.4525 10.4525 13.3435 13.3435 14.4044 14.4044 15.0804 15.0804 16.3476 16.3476 k = 0.2056 0.1187 0.3358 ( 1195 PWs) bands (ev): -4.6642 -4.6642 -4.6399 -4.6399 -3.8541 -3.8541 -3.8001 -3.8001 -3.7546 -3.7546 -0.8183 -0.8183 5.5016 5.5016 7.7968 7.7968 10.4890 10.4890 13.4711 13.4711 14.4086 14.4086 14.9902 14.9902 16.2977 16.2977 k = 0.1996 0.1152 0.3259 ( 1199 PWs) bands (ev): -4.6631 -4.6631 -4.6398 -4.6398 -3.8521 -3.8521 -3.7999 -3.7999 -3.7558 -3.7558 -0.9005 -0.9005 5.6084 5.6084 7.8952 7.8952 10.5178 10.5178 13.5992 13.5992 14.4265 14.4265 14.9004 14.9004 16.2522 16.2522 k = 0.1935 0.1117 0.3161 ( 1199 PWs) bands (ev): -4.6621 -4.6621 -4.6398 -4.6398 -3.8501 -3.8501 -3.7998 -3.7998 -3.7571 -3.7571 -0.9810 -0.9810 5.7188 5.7188 7.9932 7.9932 10.5388 10.5388 13.7270 13.7270 14.4580 14.4580 14.8119 14.8119 16.2113 16.2113 k = 0.1875 0.1083 0.3062 ( 1199 PWs) bands (ev): -4.6611 -4.6611 -4.6398 -4.6398 -3.8482 -3.8482 -3.7998 -3.7998 -3.7584 -3.7584 -1.0596 -1.0596 5.8326 5.8326 8.0908 8.0908 10.5521 10.5521 13.8527 13.8527 14.5028 14.5028 14.7264 14.7264 16.1751 16.1751 k = 0.1815 0.1048 0.2963 ( 1191 PWs) bands (ev): -4.6602 -4.6602 -4.6398 -4.6398 -3.8462 -3.8462 -3.7997 -3.7997 -3.7597 -3.7597 -1.1363 -1.1363 5.9496 5.9496 8.1877 8.1877 10.5581 10.5581 13.9732 13.9732 14.5575 14.5575 14.6503 14.6503 16.1438 16.1438 k = 0.1754 0.1013 0.2864 ( 1191 PWs) bands (ev): -4.6594 -4.6594 -4.6399 -4.6399 -3.8442 -3.8442 -3.7997 -3.7997 -3.7611 -3.7611 -1.2110 -1.2110 6.0697 6.0697 8.2837 8.2837 10.5572 10.5572 14.0801 14.0801 14.5647 14.5647 14.6485 14.6485 16.1174 16.1174 k = 0.1694 0.0978 0.2766 ( 1193 PWs) bands (ev): -4.6586 -4.6586 -4.6399 -4.6399 -3.8423 -3.8423 -3.7997 -3.7997 -3.7625 -3.7625 -1.2837 -1.2837 6.1929 6.1929 8.3786 8.3786 10.5498 10.5498 14.1524 14.1524 14.5369 14.5369 14.7291 14.7291 16.0963 16.0963 k = 0.1633 0.0943 0.2667 ( 1193 PWs) bands (ev): -4.6578 -4.6578 -4.6400 -4.6400 -3.8403 -3.8403 -3.7997 -3.7997 -3.7640 -3.7640 -1.3541 -1.3541 6.3189 6.3189 8.4723 8.4723 10.5368 10.5368 14.1594 14.1594 14.5691 14.5691 14.8267 14.8267 16.0804 16.0804 k = 0.1573 0.0908 0.2568 ( 1193 PWs) bands (ev): -4.6571 -4.6571 -4.6401 -4.6401 -3.8384 -3.8384 -3.7997 -3.7997 -3.7655 -3.7655 -1.4223 -1.4223 6.4477 6.4477 8.5645 8.5645 10.5186 10.5186 14.1083 14.1083 14.6581 14.6581 14.9364 14.9364 16.0700 16.0700 k = 0.1512 0.0873 0.2469 ( 1195 PWs) bands (ev): -4.6564 -4.6564 -4.6403 -4.6403 -3.8365 -3.8365 -3.7998 -3.7998 -3.7670 -3.7670 -1.4882 -1.4882 6.5791 6.5791 8.6549 8.6549 10.4961 10.4961 14.0292 14.0292 14.7744 14.7744 15.0566 15.0566 16.0652 16.0652 k = 0.1452 0.0838 0.2370 ( 1197 PWs) bands (ev): -4.6557 -4.6557 -4.6405 -4.6405 -3.8346 -3.8346 -3.7999 -3.7999 -3.7685 -3.7685 -1.5518 -1.5518 6.7131 6.7131 8.7434 8.7434 10.4699 10.4699 13.9376 13.9376 14.9030 14.9030 15.1858 15.1858 16.0663 16.0663 k = 0.1391 0.0803 0.2272 ( 1197 PWs) bands (ev): -4.6551 -4.6551 -4.6407 -4.6407 -3.8327 -3.8327 -3.8000 -3.8000 -3.7701 -3.7701 -1.6130 -1.6130 6.8495 6.8495 8.8298 8.8298 10.4408 10.4408 13.8392 13.8392 15.0386 15.0386 15.3225 15.3225 16.0732 16.0732 k = 0.1331 0.0768 0.2173 ( 1197 PWs) bands (ev): -4.6545 -4.6545 -4.6410 -4.6410 -3.8309 -3.8309 -3.8002 -3.8002 -3.7717 -3.7717 -1.6717 -1.6717 6.9881 6.9881 8.9139 8.9139 10.4094 10.4094 13.7362 13.7362 15.1789 15.1789 15.4656 15.4656 16.0863 16.0863 k = 0.1270 0.0733 0.2074 ( 1187 PWs) bands (ev): -4.6540 -4.6540 -4.6413 -4.6413 -3.8291 -3.8291 -3.8004 -3.8004 -3.7733 -3.7733 -1.7279 -1.7279 7.1290 7.1290 8.9954 8.9954 10.3762 10.3762 13.6296 13.6296 15.3232 15.3232 15.6138 15.6138 16.1058 16.1058 k = 0.1210 0.0698 0.1975 ( 1195 PWs) bands (ev): -4.6534 -4.6534 -4.6416 -4.6416 -3.8273 -3.8273 -3.8006 -3.8006 -3.7749 -3.7749 -1.7817 -1.7817 7.2718 7.2718 9.0742 9.0742 10.3419 10.3419 13.5198 13.5198 15.4704 15.4704 15.7663 15.7663 16.1317 16.1317 k = 0.1149 0.0663 0.1877 ( 1207 PWs) bands (ev): -4.6529 -4.6529 -4.6420 -4.6420 -3.8255 -3.8255 -3.8008 -3.8008 -3.7765 -3.7765 -1.8329 -1.8329 7.4165 7.4165 9.1500 9.1500 10.3070 10.3070 13.4071 13.4071 15.6199 15.6199 15.9223 15.9223 16.1646 16.1646 k = 0.1089 0.0629 0.1778 ( 1203 PWs) bands (ev): -4.6524 -4.6524 -4.6423 -4.6423 -3.8238 -3.8238 -3.8010 -3.8010 -3.7781 -3.7781 -1.8815 -1.8815 7.5629 7.5629 9.2227 9.2227 10.2718 10.2718 13.2916 13.2916 15.7705 15.7705 16.0807 16.0807 16.2054 16.2054 k = 0.1028 0.0594 0.1679 ( 1203 PWs) bands (ev): -4.6520 -4.6520 -4.6427 -4.6427 -3.8222 -3.8222 -3.8013 -3.8013 -3.7796 -3.7796 -1.9276 -1.9276 7.7109 7.7109 9.2920 9.2920 10.2369 10.2369 13.1733 13.1733 15.9203 15.9203 16.2334 16.2334 16.2627 16.2627 k = 0.0968 0.0559 0.1580 ( 1205 PWs) bands (ev): -4.6516 -4.6516 -4.6432 -4.6432 -3.8206 -3.8206 -3.8016 -3.8016 -3.7811 -3.7811 -1.9710 -1.9710 7.8602 7.8602 9.3579 9.3579 10.2026 10.2026 13.0524 13.0524 16.0658 16.0658 16.3090 16.3090 16.4100 16.4100 k = 0.0907 0.0524 0.1482 ( 1205 PWs) bands (ev): -4.6511 -4.6511 -4.6436 -4.6436 -3.8190 -3.8190 -3.8019 -3.8019 -3.7826 -3.7826 -2.0118 -2.0118 8.0106 8.0106 9.4202 9.4202 10.1692 10.1692 12.9289 12.9289 16.2004 16.2004 16.3847 16.3847 16.5750 16.5750 k = 0.0847 0.0489 0.1383 ( 1209 PWs) bands (ev): -4.6508 -4.6508 -4.6440 -4.6440 -3.8175 -3.8175 -3.8022 -3.8022 -3.7840 -3.7840 -2.0500 -2.0500 8.1619 8.1619 9.4787 9.4787 10.1370 10.1370 12.8029 12.8029 16.3146 16.3146 16.4829 16.4829 16.7426 16.7426 k = 0.0786 0.0454 0.1284 ( 1213 PWs) bands (ev): -4.6504 -4.6504 -4.6445 -4.6445 -3.8161 -3.8161 -3.8026 -3.8026 -3.7854 -3.7854 -2.0856 -2.0856 8.3138 8.3138 9.5333 9.5333 10.1064 10.1064 12.6746 12.6746 16.4085 16.4085 16.6020 16.6020 16.9121 16.9121 k = 0.0726 0.0419 0.1185 ( 1213 PWs) bands (ev): -4.6501 -4.6501 -4.6449 -4.6449 -3.8148 -3.8148 -3.8030 -3.8030 -3.7866 -3.7866 -2.1185 -2.1185 8.4659 8.4659 9.5838 9.5838 10.0775 10.0775 12.5443 12.5443 16.4926 16.4926 16.7281 16.7281 17.0833 17.0833 k = 0.0665 0.0384 0.1086 ( 1213 PWs) bands (ev): -4.6498 -4.6498 -4.6454 -4.6454 -3.8135 -3.8135 -3.8034 -3.8034 -3.7878 -3.7878 -2.1488 -2.1488 8.6178 8.6178 9.6303 9.6303 10.0507 10.0507 12.4124 12.4124 16.5746 16.5746 16.8503 16.8503 17.2559 17.2559 k = 0.0605 0.0349 0.0988 ( 1217 PWs) bands (ev): -4.6495 -4.6495 -4.6458 -4.6458 -3.8124 -3.8124 -3.8038 -3.8038 -3.7889 -3.7889 -2.1765 -2.1765 8.7690 8.7690 9.6725 9.6725 10.0262 10.0262 12.2792 12.2792 16.6574 16.6574 16.9618 16.9618 17.4092 17.4092 k = 0.0544 0.0314 0.0889 ( 1219 PWs) bands (ev): -4.6492 -4.6492 -4.6462 -4.6462 -3.8113 -3.8113 -3.8042 -3.8042 -3.7898 -3.7898 -2.2015 -2.2015 8.9187 8.9187 9.7104 9.7104 10.0043 10.0043 12.1454 12.1454 16.7415 16.7415 17.0583 17.0583 17.3926 17.3926 k = 0.0484 0.0279 0.0790 ( 1227 PWs) bands (ev): -4.6490 -4.6490 -4.6466 -4.6466 -3.8103 -3.8103 -3.8046 -3.8046 -3.7907 -3.7907 -2.2238 -2.2238 9.0659 9.0659 9.7438 9.7438 9.9853 9.9853 12.0118 12.0118 16.8266 16.8266 17.1371 17.1371 17.3750 17.3750 k = 0.0423 0.0244 0.0691 ( 1227 PWs) bands (ev): -4.6488 -4.6488 -4.6469 -4.6469 -3.8094 -3.8094 -3.8050 -3.8050 -3.7914 -3.7914 -2.2435 -2.2435 9.2095 9.2095 9.7728 9.7728 9.9696 9.9696 11.8796 11.8796 16.9116 16.9116 17.1972 17.1972 17.3597 17.3597 k = 0.0363 0.0210 0.0593 ( 1227 PWs) bands (ev): -4.6487 -4.6487 -4.6472 -4.6472 -3.8087 -3.8087 -3.8053 -3.8053 -3.7921 -3.7921 -2.2606 -2.2606 9.3472 9.3472 9.7975 9.7975 9.9574 9.9574 11.7504 11.7504 16.9948 16.9948 17.2397 17.2397 17.3472 17.3472 k = 0.0302 0.0175 0.0494 ( 1237 PWs) bands (ev): -4.6485 -4.6485 -4.6475 -4.6475 -3.8080 -3.8080 -3.8057 -3.8057 -3.7926 -3.7926 -2.2750 -2.2750 9.4760 9.4760 9.8188 9.8188 9.9490 9.9490 11.6263 11.6263 17.0739 17.0739 17.2670 17.2670 17.3380 17.3380 k = 0.0242 0.0140 0.0395 ( 1237 PWs) bands (ev): -4.6484 -4.6484 -4.6478 -4.6478 -3.8075 -3.8075 -3.8060 -3.8060 -3.7930 -3.7930 -2.2868 -2.2868 9.5904 9.5904 9.8389 9.8389 9.9443 9.9443 11.5107 11.5107 17.1459 17.1459 17.2817 17.2817 17.3329 17.3329 k = 0.0181 0.0105 0.0296 ( 1243 PWs) bands (ev): -4.6483 -4.6483 -4.6479 -4.6479 -3.8071 -3.8071 -3.8062 -3.8062 -3.7934 -3.7934 -2.2960 -2.2960 9.6814 9.6814 9.8631 9.8631 9.9425 9.9425 11.4083 11.4083 17.2070 17.2070 17.2874 17.2874 17.3322 17.3322 k = 0.0121 0.0070 0.0198 ( 1243 PWs) bands (ev): -4.6482 -4.6482 -4.6481 -4.6481 -3.8068 -3.8068 -3.8064 -3.8064 -3.7936 -3.7936 -2.3026 -2.3026 9.7385 9.7385 9.8965 9.8965 9.9424 9.9424 11.3257 11.3257 17.2527 17.2527 17.2883 17.2883 17.3350 17.3350 k = 0.0060 0.0035 0.0099 ( 1243 PWs) bands (ev): -4.6482 -4.6482 -4.6482 -4.6482 -3.8066 -3.8066 -3.8065 -3.8065 -3.7937 -3.7937 -2.3065 -2.3065 9.7641 9.7641 9.9295 9.9295 9.9430 9.9430 11.2711 11.2711 17.2793 17.2793 17.2877 17.2877 17.3398 17.3398 k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -4.6482 -4.6482 -4.6482 -4.6482 -3.8065 -3.8065 -3.8065 -3.8065 -3.7938 -3.7938 -2.3078 -2.3078 9.7709 9.7709 9.9433 9.9433 9.9433 9.9433 11.2518 11.2518 17.2874 17.2874 17.2874 17.2874 17.3426 17.3426 k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -4.6482 -4.6482 -4.6482 -4.6482 -3.8065 -3.8065 -3.8065 -3.8065 -3.7938 -3.7938 -2.3078 -2.3078 9.7709 9.7709 9.9433 9.9433 9.9433 9.9433 11.2518 11.2518 17.2874 17.2874 17.2874 17.2874 17.3426 17.3426 k = 0.0098 0.0057 0.0040 ( 1243 PWs) bands (ev): -4.6482 -4.6482 -4.6482 -4.6482 -3.8066 -3.8066 -3.8065 -3.8065 -3.7937 -3.7937 -2.3065 -2.3065 9.7642 9.7642 9.9294 9.9294 9.9435 9.9435 11.2708 11.2708 17.2789 17.2789 17.2882 17.2882 17.3399 17.3399 k = 0.0196 0.0113 0.0080 ( 1243 PWs) bands (ev): -4.6482 -4.6482 -4.6481 -4.6481 -3.8068 -3.8068 -3.8064 -3.8064 -3.7936 -3.7936 -2.3027 -2.3027 9.7377 9.7377 9.8970 9.8970 9.9440 9.9440 11.3245 11.3245 17.2510 17.2510 17.2904 17.2904 17.3352 17.3352 k = 0.0294 0.0170 0.0120 ( 1242 PWs) bands (ev): -4.6483 -4.6483 -4.6479 -4.6479 -3.8071 -3.8071 -3.8062 -3.8062 -3.7934 -3.7934 -2.2962 -2.2962 9.6770 9.6770 9.8683 9.8683 9.9449 9.9449 11.4052 11.4052 17.2028 17.2028 17.2938 17.2938 17.3315 17.3315 k = 0.0392 0.0226 0.0160 ( 1239 PWs) bands (ev): -4.6484 -4.6484 -4.6477 -4.6477 -3.8075 -3.8075 -3.8059 -3.8059 -3.7931 -3.7931 -2.2872 -2.2872 9.5801 9.5801 9.8535 9.8535 9.9462 9.9462 11.5047 11.5047 17.1380 17.1380 17.2977 17.2977 17.3273 17.3273 k = 0.0490 0.0283 0.0200 ( 1239 PWs) bands (ev): -4.6486 -4.6486 -4.6475 -4.6475 -3.8081 -3.8081 -3.8055 -3.8055 -3.7926 -3.7926 -2.2756 -2.2756 9.4587 9.4587 9.8475 9.8475 9.9478 9.9478 11.6163 11.6163 17.0613 17.0613 17.3009 17.3009 17.3199 17.3199 k = 0.0588 0.0340 0.0240 ( 1230 PWs) bands (ev): -4.6487 -4.6487 -4.6471 -4.6471 -3.8088 -3.8088 -3.8051 -3.8051 -3.7921 -3.7921 -2.2614 -2.2614 9.3218 9.3218 9.8459 9.8459 9.9499 9.9499 11.7351 11.7351 16.9764 16.9764 17.3020 17.3020 17.3061 17.3061 k = 0.0686 0.0396 0.0280 ( 1224 PWs) bands (ev): -4.6489 -4.6489 -4.6468 -4.6468 -3.8096 -3.8096 -3.8046 -3.8046 -3.7915 -3.7915 -2.2446 -2.2446 9.1749 9.1749 9.8467 9.8467 9.9523 9.9523 11.8576 11.8576 16.8864 16.8864 17.2819 17.2819 17.2985 17.2985 k = 0.0784 0.0453 0.0320 ( 1218 PWs) bands (ev): -4.6492 -4.6492 -4.6464 -4.6464 -3.8106 -3.8106 -3.8040 -3.8040 -3.7909 -3.7909 -2.2253 -2.2253 9.0209 9.0209 9.8489 9.8489 9.9552 9.9552 11.9813 11.9813 16.7939 16.7939 17.2431 17.2431 17.2875 17.2875 k = 0.0882 0.0509 0.0360 ( 1212 PWs) bands (ev): -4.6494 -4.6494 -4.6459 -4.6459 -3.8117 -3.8117 -3.8033 -3.8033 -3.7901 -3.7901 -2.2034 -2.2034 8.8619 8.8619 9.8522 9.8522 9.9585 9.9585 12.1045 12.1045 16.7008 16.7008 17.1862 17.1862 17.2649 17.2649 k = 0.0980 0.0566 0.0400 ( 1209 PWs) bands (ev): -4.6497 -4.6497 -4.6454 -4.6454 -3.8129 -3.8129 -3.8026 -3.8026 -3.7893 -3.7893 -2.1790 -2.1790 8.6991 8.6991 9.8563 9.8563 9.9622 9.9622 12.2256 12.2256 16.6087 16.6087 17.1105 17.1105 17.2267 17.2267 k = 0.1078 0.0623 0.0440 ( 1209 PWs) bands (ev): -4.6501 -4.6501 -4.6449 -4.6449 -3.8142 -3.8142 -3.8018 -3.8018 -3.7883 -3.7883 -2.1521 -2.1521 8.5335 8.5335 9.8613 9.8613 9.9664 9.9664 12.3434 12.3434 16.5188 16.5188 17.0179 17.0179 17.1698 17.1698 k = 0.1176 0.0679 0.0480 ( 1209 PWs) bands (ev): -4.6505 -4.6505 -4.6443 -4.6443 -3.8156 -3.8156 -3.8009 -3.8009 -3.7873 -3.7873 -2.1226 -2.1226 8.3658 8.3658 9.8670 9.8670 9.9710 9.9710 12.4569 12.4569 16.4321 16.4321 16.9121 16.9121 17.0937 17.0937 k = 0.1275 0.0736 0.0520 ( 1209 PWs) bands (ev): -4.6509 -4.6509 -4.6437 -4.6437 -3.8171 -3.8171 -3.7999 -3.7999 -3.7863 -3.7863 -2.0906 -2.0906 8.1964 8.1964 9.8734 9.8734 9.9762 9.9762 12.5652 12.5652 16.3493 16.3493 16.7972 16.7972 17.0004 17.0004 k = 0.1373 0.0792 0.0560 ( 1209 PWs) bands (ev): -4.6513 -4.6513 -4.6431 -4.6431 -3.8187 -3.8187 -3.7989 -3.7989 -3.7851 -3.7851 -2.0561 -2.0561 8.0259 8.0259 9.8805 9.8805 9.9818 9.9818 12.6671 12.6671 16.2708 16.2708 16.6767 16.6767 16.8937 16.8937 k = 0.1471 0.0849 0.0600 ( 1209 PWs) bands (ev): -4.6517 -4.6517 -4.6425 -4.6425 -3.8204 -3.8204 -3.7978 -3.7978 -3.7839 -3.7839 -2.0192 -2.0192 7.8545 7.8545 9.8883 9.8883 9.9880 9.9880 12.7620 12.7620 16.1966 16.1966 16.5539 16.5539 16.7774 16.7774 k = 0.1569 0.0906 0.0640 ( 1203 PWs) bands (ev): -4.6522 -4.6522 -4.6418 -4.6418 -3.8222 -3.8222 -3.7966 -3.7966 -3.7827 -3.7827 -1.9798 -1.9798 7.6826 7.6826 9.8967 9.8967 9.9948 9.9948 12.8490 12.8490 16.1259 16.1259 16.4320 16.4320 16.6546 16.6546 k = 0.1667 0.0962 0.0680 ( 1203 PWs) bands (ev): -4.6528 -4.6528 -4.6411 -4.6411 -3.8241 -3.8241 -3.7954 -3.7954 -3.7814 -3.7814 -1.9380 -1.9380 7.5104 7.5104 9.9059 9.9059 10.0020 10.0020 12.9274 12.9274 16.0562 16.0562 16.3150 16.3150 16.5279 16.5279 k = 0.1765 0.1019 0.0720 ( 1203 PWs) bands (ev): -4.6533 -4.6533 -4.6404 -4.6404 -3.8260 -3.8260 -3.7941 -3.7941 -3.7800 -3.7800 -1.8937 -1.8937 7.3381 7.3381 9.9157 9.9157 10.0099 10.0099 12.9965 12.9965 15.9821 15.9821 16.2096 16.2096 16.3990 16.3990 k = 0.1863 0.1075 0.0760 ( 1209 PWs) bands (ev): -4.6539 -4.6539 -4.6397 -4.6397 -3.8280 -3.8280 -3.7928 -3.7928 -3.7786 -3.7786 -1.8472 -1.8472 7.1660 7.1660 9.9262 9.9262 10.0183 10.0183 13.0558 13.0558 15.8963 15.8963 16.1240 16.1240 16.2694 16.2694 k = 0.1961 0.1132 0.0800 ( 1203 PWs) bands (ev): -4.6545 -4.6545 -4.6390 -4.6390 -3.8301 -3.8301 -3.7914 -3.7914 -3.7772 -3.7772 -1.7983 -1.7983 6.9943 6.9943 9.9374 9.9374 10.0274 10.0274 13.1052 13.1052 15.7953 15.7953 16.0621 16.0621 16.1398 16.1398 k = 0.2059 0.1189 0.0841 ( 1197 PWs) bands (ev): -4.6551 -4.6551 -4.6383 -4.6383 -3.8322 -3.8322 -3.7899 -3.7899 -3.7757 -3.7757 -1.7472 -1.7472 6.8231 6.8231 9.9493 9.9493 10.0370 10.0370 13.1446 13.1446 15.6832 15.6832 16.0110 16.0110 16.0198 16.0198 k = 0.2157 0.1245 0.0881 ( 1197 PWs) bands (ev): -4.6558 -4.6558 -4.6376 -4.6376 -3.8343 -3.8343 -3.7884 -3.7884 -3.7743 -3.7743 -1.6938 -1.6938 6.6526 6.6526 9.9619 9.9619 10.0472 10.0472 13.1741 13.1741 15.5656 15.5656 15.8836 15.8836 15.9913 15.9913 k = 0.2255 0.1302 0.0921 ( 1197 PWs) bands (ev): -4.6565 -4.6565 -4.6369 -4.6369 -3.8365 -3.8365 -3.7869 -3.7869 -3.7728 -3.7728 -1.6383 -1.6383 6.4830 6.4830 9.9751 9.9751 10.0580 10.0580 13.1942 13.1942 15.4461 15.4461 15.7579 15.7579 15.9725 15.9725 k = 0.2353 0.1358 0.0961 ( 1197 PWs) bands (ev): -4.6572 -4.6572 -4.6363 -4.6363 -3.8387 -3.8387 -3.7854 -3.7854 -3.7712 -3.7712 -1.5806 -1.5806 6.3145 6.3145 9.9890 9.9890 10.0693 10.0693 13.2054 13.2054 15.3266 15.3266 15.6342 15.6342 15.9608 15.9608 k = 0.2451 0.1415 0.1001 ( 1197 PWs) bands (ev): -4.6579 -4.6579 -4.6356 -4.6356 -3.8409 -3.8409 -3.7838 -3.7838 -3.7697 -3.7697 -1.5210 -1.5210 6.1473 6.1473 10.0035 10.0035 10.0812 10.0812 13.2086 13.2086 15.2082 15.2082 15.5129 15.5129 15.9543 15.9543 k = 0.2549 0.1472 0.1041 ( 1197 PWs) bands (ev): -4.6586 -4.6586 -4.6350 -4.6350 -3.8431 -3.8431 -3.7822 -3.7822 -3.7682 -3.7682 -1.4594 -1.4594 5.9815 5.9815 10.0187 10.0187 10.0937 10.0937 13.2047 13.2047 15.0915 15.0915 15.3942 15.3942 15.9515 15.9515 k = 0.2647 0.1528 0.1081 ( 1203 PWs) bands (ev): -4.6594 -4.6594 -4.6343 -4.6343 -3.8453 -3.8453 -3.7806 -3.7806 -3.7666 -3.7666 -1.3959 -1.3959 5.8173 5.8173 10.0345 10.0345 10.1067 10.1067 13.1945 13.1945 14.9770 14.9770 15.2782 15.2782 15.9513 15.9513 k = 0.2745 0.1585 0.1121 ( 1203 PWs) bands (ev): -4.6601 -4.6601 -4.6337 -4.6337 -3.8475 -3.8475 -3.7790 -3.7790 -3.7651 -3.7651 -1.3307 -1.3307 5.6548 5.6548 10.0508 10.0508 10.1202 10.1202 13.1790 13.1790 14.8651 14.8651 15.1652 15.1652 15.9524 15.9524 k = 0.2843 0.1641 0.1161 ( 1209 PWs) bands (ev): -4.6609 -4.6609 -4.6332 -4.6332 -3.8497 -3.8497 -3.7774 -3.7774 -3.7636 -3.7636 -1.2639 -1.2639 5.4944 5.4944 10.0676 10.0676 10.1342 10.1342 13.1592 13.1592 14.7559 14.7559 15.0553 15.0553 15.9543 15.9543 k = 0.2941 0.1698 0.1201 ( 1194 PWs) bands (ev): -4.6616 -4.6616 -4.6326 -4.6326 -3.8518 -3.8518 -3.7758 -3.7758 -3.7620 -3.7620 -1.1956 -1.1956 5.3362 5.3362 10.0849 10.0849 10.1485 10.1485 13.1359 13.1359 14.6498 14.6498 14.9486 14.9486 15.9561 15.9561 k = 0.3039 0.1755 0.1241 ( 1188 PWs) bands (ev): -4.6624 -4.6624 -4.6321 -4.6321 -3.8539 -3.8539 -3.7742 -3.7742 -3.7605 -3.7605 -1.1259 -1.1259 5.1803 5.1803 10.1027 10.1027 10.1632 10.1632 13.1099 13.1099 14.5469 14.5469 14.8454 14.8454 15.9575 15.9575 k = 0.3137 0.1811 0.1281 ( 1182 PWs) bands (ev): -4.6631 -4.6631 -4.6316 -4.6316 -3.8559 -3.8559 -3.7726 -3.7726 -3.7591 -3.7591 -1.0550 -1.0550 5.0272 5.0272 10.1208 10.1208 10.1783 10.1783 13.0819 13.0819 14.4474 14.4474 14.7457 14.7457 15.9581 15.9581 k = 0.3235 0.1868 0.1321 ( 1176 PWs) bands (ev): -4.6639 -4.6639 -4.6311 -4.6311 -3.8579 -3.8579 -3.7710 -3.7710 -3.7576 -3.7576 -0.9832 -0.9832 4.8769 4.8769 10.1391 10.1391 10.1935 10.1935 13.0526 13.0526 14.3514 14.3514 14.6498 14.6498 15.9579 15.9579 k = 0.3333 0.1925 0.1361 ( 1176 PWs) bands (ev): -4.6646 -4.6646 -4.6306 -4.6306 -3.8599 -3.8599 -3.7695 -3.7695 -3.7562 -3.7562 -0.9106 -0.9106 4.7298 4.7298 10.1576 10.1576 10.2089 10.2089 13.0225 13.0225 14.2592 14.2592 14.5577 14.5577 15.9568 15.9568 k = 0.3431 0.1981 0.1401 ( 1176 PWs) bands (ev): -4.6653 -4.6653 -4.6302 -4.6302 -3.8618 -3.8618 -3.7680 -3.7680 -3.7549 -3.7549 -0.8376 -0.8376 4.5862 4.5862 10.1762 10.1762 10.2243 10.2243 12.9920 12.9920 14.1709 14.1709 14.4697 14.4697 15.9547 15.9547 k = 0.3529 0.2038 0.1441 ( 1176 PWs) bands (ev): -4.6660 -4.6660 -4.6298 -4.6298 -3.8636 -3.8636 -3.7666 -3.7666 -3.7536 -3.7536 -0.7643 -0.7643 4.4465 4.4465 10.1948 10.1948 10.2398 10.2398 12.9618 12.9618 14.0867 14.0867 14.3858 14.3858 15.9518 15.9518 k = 0.3627 0.2094 0.1481 ( 1182 PWs) bands (ev): -4.6667 -4.6667 -4.6295 -4.6295 -3.8653 -3.8653 -3.7652 -3.7652 -3.7523 -3.7523 -0.6912 -0.6912 4.3110 4.3110 10.2133 10.2133 10.2551 10.2551 12.9320 12.9320 14.0067 14.0067 14.3062 14.3062 15.9481 15.9481 k = 0.3725 0.2151 0.1521 ( 1185 PWs) bands (ev): -4.6673 -4.6673 -4.6292 -4.6292 -3.8669 -3.8669 -3.7639 -3.7639 -3.7512 -3.7512 -0.6186 -0.6186 4.1801 4.1801 10.2314 10.2314 10.2701 10.2701 12.9031 12.9031 13.9312 13.9312 14.2311 14.2311 15.9440 15.9440 k = 0.3824 0.2208 0.1561 ( 1188 PWs) bands (ev): -4.6679 -4.6679 -4.6289 -4.6289 -3.8684 -3.8684 -3.7627 -3.7627 -3.7500 -3.7500 -0.5469 -0.5469 4.0544 4.0544 10.2492 10.2492 10.2848 10.2848 12.8754 12.8754 13.8603 13.8603 14.1607 14.1607 15.9394 15.9394 k = 0.3922 0.2264 0.1601 ( 1185 PWs) bands (ev): -4.6685 -4.6685 -4.6286 -4.6286 -3.8699 -3.8699 -3.7615 -3.7615 -3.7490 -3.7490 -0.4768 -0.4768 3.9343 3.9343 10.2664 10.2664 10.2989 10.2989 12.8490 12.8490 13.7942 13.7942 14.0951 14.0951 15.9345 15.9345 k = 0.4020 0.2321 0.1641 ( 1185 PWs) bands (ev): -4.6690 -4.6690 -4.6283 -4.6283 -3.8712 -3.8712 -3.7604 -3.7604 -3.7480 -3.7480 -0.4087 -0.4087 3.8206 3.8206 10.2829 10.2829 10.3125 10.3125 12.8241 12.8241 13.7331 13.7331 14.0344 14.0344 15.9296 15.9296 k = 0.4118 0.2377 0.1681 ( 1185 PWs) bands (ev): -4.6695 -4.6695 -4.6281 -4.6281 -3.8724 -3.8724 -3.7594 -3.7594 -3.7471 -3.7471 -0.3433 -0.3433 3.7138 3.7138 10.2984 10.2984 10.3253 10.3253 12.8011 12.8011 13.6771 13.6771 13.9789 13.9789 15.9247 15.9247 k = 0.4216 0.2434 0.1721 ( 1185 PWs) bands (ev): -4.6700 -4.6700 -4.6279 -4.6279 -3.8735 -3.8735 -3.7585 -3.7585 -3.7463 -3.7463 -0.2814 -0.2814 3.6147 3.6147 10.3130 10.3130 10.3372 10.3372 12.7801 12.7801 13.6265 13.6265 13.9287 13.9287 15.9200 15.9200 k = 0.4314 0.2491 0.1761 ( 1182 PWs) bands (ev): -4.6704 -4.6704 -4.6277 -4.6277 -3.8745 -3.8745 -3.7577 -3.7577 -3.7456 -3.7456 -0.2236 -0.2236 3.5242 3.5242 10.3263 10.3263 10.3481 10.3481 12.7611 12.7611 13.5813 13.5813 13.8840 13.8840 15.9156 15.9156 k = 0.4412 0.2547 0.1801 ( 1182 PWs) bands (ev): -4.6707 -4.6707 -4.6276 -4.6276 -3.8753 -3.8753 -3.7570 -3.7570 -3.7449 -3.7449 -0.1710 -0.1710 3.4431 3.4431 10.3383 10.3383 10.3578 10.3578 12.7444 12.7444 13.5419 13.5419 13.8449 13.8449 15.9115 15.9115 k = 0.4510 0.2604 0.1841 ( 1182 PWs) bands (ev): -4.6711 -4.6711 -4.6275 -4.6275 -3.8761 -3.8761 -3.7564 -3.7564 -3.7444 -3.7444 -0.1244 -0.1244 3.3724 3.3724 10.3487 10.3487 10.3663 10.3663 12.7300 12.7300 13.5082 13.5082 13.8116 13.8116 15.9079 15.9079 k = 0.4608 0.2660 0.1881 ( 1182 PWs) bands (ev): -4.6713 -4.6713 -4.6273 -4.6273 -3.8767 -3.8767 -3.7559 -3.7559 -3.7439 -3.7439 -0.0847 -0.0847 3.3129 3.3129 10.3574 10.3574 10.3734 10.3734 12.7181 12.7181 13.4805 13.4805 13.7841 13.7841 15.9049 15.9049 k = 0.4706 0.2717 0.1921 ( 1182 PWs) bands (ev): -4.6715 -4.6715 -4.6273 -4.6273 -3.8771 -3.8771 -3.7555 -3.7555 -3.7436 -3.7436 -0.0527 -0.0527 3.2655 3.2655 10.3644 10.3644 10.3790 10.3790 12.7088 12.7088 13.4588 13.4588 13.7626 13.7626 15.9025 15.9025 k = 0.4804 0.2774 0.1961 ( 1188 PWs) bands (ev): -4.6717 -4.6717 -4.6272 -4.6272 -3.8775 -3.8775 -3.7552 -3.7552 -3.7433 -3.7433 -0.0292 -0.0292 3.2311 3.2311 10.3694 10.3694 10.3831 10.3831 12.7021 12.7021 13.4433 13.4433 13.7472 13.7472 15.9007 15.9007 k = 0.4902 0.2830 0.2001 ( 1194 PWs) bands (ev): -4.6717 -4.6717 -4.6272 -4.6272 -3.8777 -3.8777 -3.7550 -3.7550 -3.7432 -3.7432 -0.0149 -0.0149 3.2101 3.2101 10.3724 10.3724 10.3856 10.3856 12.6980 12.6980 13.4339 13.4339 13.7379 13.7379 15.8997 15.8997 k = 0.5000 0.2887 0.2041 ( 1194 PWs) bands (ev): -4.6718 -4.6718 -4.6272 -4.6272 -3.8778 -3.8778 -3.7550 -3.7550 -3.7431 -3.7431 -0.0101 -0.0101 3.2031 3.2031 10.3735 10.3735 10.3864 10.3864 12.6967 12.6967 13.4308 13.4308 13.7349 13.7349 15.8993 15.8993 k = 0.5000 0.2887 0.2041 ( 1194 PWs) bands (ev): -4.6718 -4.6718 -4.6272 -4.6272 -3.8778 -3.8778 -3.7550 -3.7550 -3.7431 -3.7431 -0.0101 -0.0101 3.2031 3.2031 10.3735 10.3735 10.3864 10.3864 12.6967 12.6967 13.4308 13.4308 13.7349 13.7349 15.8993 15.8993 k = 0.5035 0.2787 0.2098 ( 1186 PWs) bands (ev): -4.6718 -4.6718 -4.6272 -4.6272 -3.8778 -3.8778 -3.7551 -3.7551 -3.7431 -3.7431 -0.0085 -0.0085 3.2044 3.2044 10.3616 10.3616 10.3779 10.3779 12.7086 12.7086 13.4301 13.4301 13.7323 13.7323 15.9157 15.9157 k = 0.5069 0.2686 0.2155 ( 1186 PWs) bands (ev): -4.6718 -4.6718 -4.6274 -4.6274 -3.8778 -3.8778 -3.7556 -3.7556 -3.7431 -3.7431 -0.0038 -0.0038 3.2084 3.2084 10.3179 10.3179 10.3618 10.3618 12.7425 12.7425 13.4263 13.4263 13.7280 13.7280 15.9638 15.9638 k = 0.5104 0.2586 0.2211 ( 1186 PWs) bands (ev): -4.6719 -4.6719 -4.6277 -4.6277 -3.8779 -3.8779 -3.7564 -3.7564 -3.7430 -3.7430 0.0040 0.0040 3.2150 3.2150 10.2455 10.2455 10.3383 10.3383 12.7928 12.7928 13.4160 13.4160 13.7307 13.7307 16.0405 16.0405 k = 0.5139 0.2486 0.2268 ( 1186 PWs) bands (ev): -4.6721 -4.6721 -4.6280 -4.6280 -3.8781 -3.8781 -3.7575 -3.7575 -3.7429 -3.7429 0.0149 0.0149 3.2243 3.2243 10.1496 10.1496 10.3068 10.3068 12.8492 12.8492 13.4001 13.4001 13.7490 13.7490 16.1417 16.1417 k = 0.5174 0.2386 0.2325 ( 1186 PWs) bands (ev): -4.6722 -4.6722 -4.6285 -4.6285 -3.8783 -3.8783 -3.7589 -3.7589 -3.7427 -3.7427 0.0288 0.0288 3.2362 3.2362 10.0346 10.0346 10.2678 10.2678 12.8947 12.8947 13.3917 13.3917 13.7859 13.7859 16.2628 16.2628 k = 0.5208 0.2285 0.2381 ( 1190 PWs) bands (ev): -4.6725 -4.6725 -4.6291 -4.6291 -3.8785 -3.8785 -3.7605 -3.7605 -3.7424 -3.7424 0.0457 0.0457 3.2508 3.2508 9.9043 9.9043 10.2220 10.2220 12.9073 12.9073 13.4134 13.4134 13.8400 13.8400 16.3997 16.3997 k = 0.5243 0.2185 0.2438 ( 1191 PWs) bands (ev): -4.6728 -4.6728 -4.6297 -4.6297 -3.8788 -3.8788 -3.7624 -3.7624 -3.7421 -3.7421 0.0655 0.0655 3.2680 3.2680 9.7620 9.7620 10.1703 10.1703 12.8761 12.8761 13.4778 13.4778 13.9084 13.9084 16.5484 16.5484 k = 0.5278 0.2085 0.2495 ( 1191 PWs) bands (ev): -4.6733 -4.6733 -4.6304 -4.6304 -3.8791 -3.8791 -3.7646 -3.7646 -3.7417 -3.7417 0.0882 0.0882 3.2880 3.2880 9.6104 9.6104 10.1135 10.1135 12.8110 12.8110 13.5768 13.5768 13.9887 13.9887 16.7056 16.7056 k = 0.5312 0.1985 0.2552 ( 1191 PWs) bands (ev): -4.6738 -4.6738 -4.6311 -4.6311 -3.8795 -3.8795 -3.7669 -3.7669 -3.7413 -3.7413 0.1137 0.1137 3.3106 3.3106 9.4514 9.4514 10.0524 10.0524 12.7260 12.7260 13.6971 13.6971 14.0790 14.0790 16.8680 16.8680 k = 0.5347 0.1884 0.2608 ( 1191 PWs) bands (ev): -4.6745 -4.6745 -4.6318 -4.6318 -3.8800 -3.8800 -3.7694 -3.7694 -3.7407 -3.7407 0.1419 0.1419 3.3358 3.3358 9.2868 9.2868 9.9878 9.9878 12.6302 12.6302 13.8300 13.8300 14.1779 14.1779 17.0326 17.0326 k = 0.5382 0.1784 0.2665 ( 1191 PWs) bands (ev): -4.6753 -4.6753 -4.6326 -4.6326 -3.8806 -3.8806 -3.7720 -3.7720 -3.7401 -3.7401 0.1726 0.1726 3.3638 3.3638 9.1179 9.1179 9.9205 9.9205 12.5287 12.5287 13.9707 13.9707 14.2843 14.2843 17.1963 17.1963 k = 0.5417 0.1684 0.2722 ( 1189 PWs) bands (ev): -4.6763 -4.6763 -4.6333 -4.6333 -3.8812 -3.8812 -3.7746 -3.7746 -3.7394 -3.7394 0.2059 0.2059 3.3945 3.3945 8.9459 8.9459 9.8510 9.8510 12.4245 12.4245 14.1161 14.1161 14.3972 14.3972 17.3557 17.3557 k = 0.5451 0.1584 0.2778 ( 1189 PWs) bands (ev): -4.6775 -4.6775 -4.6339 -4.6339 -3.8819 -3.8819 -3.7773 -3.7773 -3.7386 -3.7386 0.2415 0.2415 3.4279 3.4279 8.7714 8.7714 9.7799 9.7799 12.3194 12.3194 14.2643 14.2643 14.5160 14.5160 17.5072 17.5072 k = 0.5486 0.1483 0.2835 ( 1193 PWs) bands (ev): -4.6789 -4.6789 -4.6346 -4.6346 -3.8827 -3.8827 -3.7801 -3.7801 -3.7377 -3.7377 0.2793 0.2793 3.4640 3.4640 8.5955 8.5955 9.7078 9.7078 12.2143 12.2143 14.4140 14.4140 14.6400 14.6400 17.6466 17.6466 k = 0.5521 0.1383 0.2892 ( 1193 PWs) bands (ev): -4.6806 -4.6806 -4.6351 -4.6351 -3.8836 -3.8836 -3.7828 -3.7828 -3.7368 -3.7368 0.3192 0.3192 3.5028 3.5028 8.4186 8.4186 9.6350 9.6350 12.1101 12.1101 14.5641 14.5641 14.7685 14.7685 17.7697 17.7697 k = 0.5556 0.1283 0.2948 ( 1191 PWs) bands (ev): -4.6824 -4.6824 -4.6356 -4.6356 -3.8845 -3.8845 -3.7854 -3.7854 -3.7357 -3.7357 0.3611 0.3611 3.5443 3.5443 8.2415 8.2415 9.5619 9.5619 12.0074 12.0074 14.7136 14.7136 14.9009 14.9009 17.8721 17.8721 k = 0.5590 0.1183 0.3005 ( 1189 PWs) bands (ev): -4.6845 -4.6845 -4.6359 -4.6359 -3.8855 -3.8855 -3.7880 -3.7880 -3.7346 -3.7346 0.4048 0.4048 3.5886 3.5886 8.0645 8.0645 9.4890 9.4890 11.9063 11.9063 14.8620 14.8620 15.0363 15.0363 17.9507 17.9507 k = 0.5625 0.1083 0.3062 ( 1192 PWs) bands (ev): -4.6868 -4.6868 -4.6362 -4.6362 -3.8867 -3.8867 -3.7904 -3.7904 -3.7334 -3.7334 0.4501 0.4501 3.6357 3.6357 7.8883 7.8883 9.4164 9.4164 11.8071 11.8071 15.0086 15.0086 15.1738 15.1738 18.0040 18.0040 k = 0.5660 0.0982 0.3119 ( 1188 PWs) bands (ev): -4.6894 -4.6894 -4.6364 -4.6364 -3.8878 -3.8878 -3.7928 -3.7928 -3.7321 -3.7321 0.4968 0.4968 3.6854 3.6854 7.7132 7.7132 9.3445 9.3445 11.7101 11.7101 15.1530 15.1530 15.3124 15.3124 18.0335 18.0335 k = 0.5694 0.0882 0.3175 ( 1188 PWs) bands (ev): -4.6921 -4.6921 -4.6365 -4.6365 -3.8891 -3.8891 -3.7950 -3.7950 -3.7307 -3.7307 0.5447 0.5447 3.7379 3.7379 7.5396 7.5396 9.2735 9.2735 11.6152 11.6152 15.2944 15.2944 15.4506 15.4506 18.0432 18.0432 k = 0.5729 0.0782 0.3232 ( 1186 PWs) bands (ev): -4.6949 -4.6949 -4.6365 -4.6365 -3.8904 -3.8904 -3.7970 -3.7970 -3.7293 -3.7293 0.5935 0.5935 3.7932 3.7932 7.3681 7.3681 9.2035 9.2035 11.5227 11.5227 15.4318 15.4318 15.5875 15.5875 18.0386 18.0386 k = 0.5764 0.0682 0.3289 ( 1184 PWs) bands (ev): -4.6980 -4.6980 -4.6365 -4.6365 -3.8917 -3.8917 -3.7990 -3.7990 -3.7278 -3.7278 0.6432 0.6432 3.8511 3.8511 7.1990 7.1990 9.1349 9.1349 11.4324 11.4324 15.5636 15.5636 15.7221 15.7221 18.0264 18.0264 k = 0.5799 0.0581 0.3345 ( 1188 PWs) bands (ev): -4.7011 -4.7011 -4.6364 -4.6364 -3.8931 -3.8931 -3.8007 -3.8007 -3.7262 -3.7262 0.6933 0.6933 3.9117 3.9117 7.0327 7.0327 9.0676 9.0676 11.3444 11.3444 15.6868 15.6868 15.8544 15.8544 18.0130 18.0130 k = 0.5833 0.0481 0.3402 ( 1188 PWs) bands (ev): -4.7043 -4.7043 -4.6363 -4.6363 -3.8944 -3.8944 -3.8023 -3.8023 -3.7246 -3.7246 0.7436 0.7436 3.9750 3.9750 6.8698 6.8698 9.0020 9.0020 11.2587 11.2587 15.7975 15.7975 15.9851 15.9851 18.0046 18.0046 k = 0.5868 0.0381 0.3459 ( 1188 PWs) bands (ev): -4.7076 -4.7076 -4.6361 -4.6361 -3.8958 -3.8958 -3.8038 -3.8038 -3.7229 -3.7229 0.7937 0.7937 4.0409 4.0409 6.7106 6.7106 8.9380 8.9380 11.1754 11.1754 15.8909 15.8909 16.1155 16.1155 18.0067 18.0067 k = 0.5903 0.0281 0.3515 ( 1188 PWs) bands (ev): -4.7110 -4.7110 -4.6359 -4.6359 -3.8972 -3.8972 -3.8051 -3.8051 -3.7212 -3.7212 0.8434 0.8434 4.1093 4.1093 6.5557 6.5557 8.8759 8.8759 11.0942 11.0942 15.9632 15.9632 16.2461 16.2461 18.0239 18.0239 k = 0.5938 0.0180 0.3572 ( 1188 PWs) bands (ev): -4.7143 -4.7143 -4.6357 -4.6357 -3.8985 -3.8985 -3.8062 -3.8062 -3.7195 -3.7195 0.8923 0.8923 4.1802 4.1802 6.4056 6.4056 8.8156 8.8156 11.0153 11.0153 16.0123 16.0123 16.3769 16.3769 18.0593 18.0593 k = 0.5972 0.0080 0.3629 ( 1188 PWs) bands (ev): -4.7177 -4.7177 -4.6355 -4.6355 -3.8999 -3.8999 -3.8072 -3.8072 -3.7177 -3.7177 0.9399 0.9399 4.2534 4.2534 6.2610 6.2610 8.7574 8.7574 10.9386 10.9386 16.0381 16.0381 16.5072 16.5072 18.1143 18.1143 k = 0.6007-0.0020 0.3686 ( 1180 PWs) bands (ev): -4.7210 -4.7210 -4.6353 -4.6353 -3.9012 -3.9012 -3.8081 -3.8081 -3.7160 -3.7160 0.9857 0.9857 4.3286 4.3286 6.1226 6.1226 8.7013 8.7013 10.8641 10.8641 16.0419 16.0419 16.6360 16.6360 18.1882 18.1882 k = 0.6042-0.0120 0.3742 ( 1180 PWs) bands (ev): -4.7242 -4.7242 -4.6350 -4.6350 -3.9024 -3.9024 -3.8088 -3.8088 -3.7143 -3.7143 1.0293 1.0293 4.4056 4.4056 5.9912 5.9912 8.6473 8.6473 10.7917 10.7917 16.0263 16.0263 16.7626 16.7626 18.2790 18.2790 k = 0.6076-0.0221 0.3799 ( 1178 PWs) bands (ev): -4.7273 -4.7273 -4.6348 -4.6348 -3.9036 -3.9036 -3.8094 -3.8094 -3.7125 -3.7125 1.0701 1.0701 4.4840 4.4840 5.8679 5.8679 8.5956 8.5956 10.7213 10.7213 15.9945 15.9945 16.8862 16.8862 18.3832 18.3832 k = 0.6111-0.0321 0.3856 ( 1180 PWs) bands (ev): -4.7304 -4.7304 -4.6346 -4.6346 -3.9048 -3.9048 -3.8100 -3.8100 -3.7108 -3.7108 1.1075 1.1075 4.5629 4.5629 5.7540 5.7540 8.5462 8.5462 10.6530 10.6530 15.9498 15.9498 17.0062 17.0062 18.4970 18.4970 k = 0.6146-0.0421 0.3912 ( 1182 PWs) bands (ev): -4.7333 -4.7333 -4.6344 -4.6344 -3.9058 -3.9058 -3.8104 -3.8104 -3.7092 -3.7092 1.1409 1.1409 4.6413 4.6413 5.6513 5.6513 8.4991 8.4991 10.5867 10.5867 15.8952 15.8952 17.1220 17.1220 18.6156 18.6156 k = 0.6181-0.0521 0.3969 ( 1182 PWs) bands (ev): -4.7360 -4.7360 -4.6342 -4.6342 -3.9069 -3.9069 -3.8107 -3.8107 -3.7076 -3.7076 1.1697 1.1697 4.7171 4.7171 5.5625 5.5625 8.4544 8.4544 10.5223 10.5223 15.8332 15.8332 17.2331 17.2331 18.7331 18.7331 k = 0.6215-0.0621 0.4026 ( 1182 PWs) bands (ev): -4.7386 -4.7386 -4.6341 -4.6341 -3.9078 -3.9078 -3.8110 -3.8110 -3.7061 -3.7061 1.1932 1.1932 4.7870 4.7870 5.4915 5.4915 8.4122 8.4122 10.4599 10.4599 15.7660 15.7660 17.3392 17.3392 18.8411 18.8411 k = 0.6250-0.0722 0.4082 ( 1172 PWs) bands (ev): -4.7410 -4.7410 -4.6339 -4.6339 -3.9087 -3.9087 -3.8111 -3.8111 -3.7046 -3.7046 1.2108 1.2108 4.8458 4.8458 5.4442 5.4442 8.3725 8.3725 10.3993 10.3993 15.6953 15.6953 17.4399 17.4399 18.9278 18.9278 k = 0.6250-0.0722 0.4082 ( 1172 PWs) bands (ev): -4.7410 -4.7410 -4.6339 -4.6339 -3.9087 -3.9087 -3.8111 -3.8111 -3.7046 -3.7046 1.2108 1.2108 4.8458 4.8458 5.4442 5.4442 8.3725 8.3725 10.3993 10.3993 15.6953 15.6953 17.4399 17.4399 18.9278 18.9278 k = 0.6190-0.0687 0.4180 ( 1182 PWs) bands (ev): -4.7410 -4.7410 -4.6339 -4.6339 -3.9088 -3.9088 -3.8111 -3.8111 -3.7047 -3.7047 1.2114 1.2114 4.8471 4.8471 5.4455 5.4455 8.3545 8.3545 10.4186 10.4186 15.6967 15.6967 17.4214 17.4214 18.9198 18.9198 k = 0.6131-0.0653 0.4277 ( 1184 PWs) bands (ev): -4.7409 -4.7409 -4.6340 -4.6340 -3.9089 -3.9089 -3.8108 -3.8108 -3.7048 -3.7048 1.2132 1.2132 4.8511 4.8511 5.4492 5.4492 8.3024 8.3024 10.4745 10.4745 15.7007 15.7007 17.3680 17.3680 18.8961 18.8961 k = 0.6071-0.0619 0.4374 ( 1179 PWs) bands (ev): -4.7408 -4.7408 -4.6340 -4.6340 -3.9092 -3.9092 -3.8105 -3.8105 -3.7051 -3.7051 1.2163 1.2163 4.8577 4.8577 5.4555 5.4555 8.2214 8.2214 10.5617 10.5617 15.7071 15.7071 17.2858 17.2858 18.8572 18.8572 k = 0.6012-0.0584 0.4471 ( 1181 PWs) bands (ev): -4.7406 -4.7406 -4.6340 -4.6340 -3.9096 -3.9096 -3.8100 -3.8100 -3.7055 -3.7055 1.2205 1.2205 4.8670 4.8670 5.4643 5.4643 8.1178 8.1178 10.6738 10.6738 15.7156 15.7156 17.1819 17.1819 18.8044 18.8044 k = 0.5952-0.0550 0.4568 ( 1181 PWs) bands (ev): -4.7405 -4.7405 -4.6340 -4.6340 -3.9100 -3.9100 -3.8094 -3.8094 -3.7060 -3.7060 1.2259 1.2259 4.8789 4.8789 5.4756 5.4756 7.9977 7.9977 10.8046 10.8046 15.7254 15.7254 17.0636 17.0636 18.7391 18.7391 k = 0.5893-0.0515 0.4666 ( 1181 PWs) bands (ev): -4.7402 -4.7402 -4.6340 -4.6340 -3.9106 -3.9106 -3.8088 -3.8088 -3.7065 -3.7065 1.2323 1.2323 4.8933 4.8933 5.4894 5.4894 7.8661 7.8661 10.9490 10.9490 15.7354 15.7354 16.9376 16.9376 18.6630 18.6630 k = 0.5833-0.0481 0.4763 ( 1179 PWs) bands (ev): -4.7400 -4.7400 -4.6341 -4.6341 -3.9112 -3.9112 -3.8080 -3.8080 -3.7071 -3.7071 1.2397 1.2397 4.9103 4.9103 5.5056 5.5056 7.7267 7.7267 11.1029 11.1029 15.7438 15.7438 16.8098 16.8098 18.5778 18.5778 k = 0.5774-0.0447 0.4860 ( 1181 PWs) bands (ev): -4.7397 -4.7397 -4.6341 -4.6341 -3.9118 -3.9118 -3.8072 -3.8072 -3.7078 -3.7078 1.2479 1.2479 4.9298 4.9298 5.5243 5.5243 7.5825 7.5825 11.2630 11.2630 15.7474 15.7474 16.6866 16.6866 18.4848 18.4848 k = 0.5714-0.0412 0.4957 ( 1185 PWs) bands (ev): -4.7395 -4.7395 -4.6341 -4.6341 -3.9125 -3.9125 -3.8063 -3.8063 -3.7085 -3.7085 1.2569 1.2569 4.9517 4.9517 5.5454 5.5454 7.4357 7.4357 11.4268 11.4268 15.7415 15.7415 16.5757 16.5757 18.3854 18.3854 k = 0.5655-0.0378 0.5055 ( 1185 PWs) bands (ev): -4.7392 -4.7392 -4.6342 -4.6342 -3.9131 -3.9131 -3.8054 -3.8054 -3.7093 -3.7093 1.2666 1.2666 4.9759 4.9759 5.5689 5.5689 7.2881 7.2881 11.5920 11.5920 15.7194 15.7194 16.4856 16.4856 18.2809 18.2809 k = 0.5595-0.0344 0.5152 ( 1185 PWs) bands (ev): -4.7389 -4.7389 -4.6342 -4.6342 -3.9138 -3.9138 -3.8045 -3.8045 -3.7101 -3.7101 1.2767 1.2767 5.0023 5.0023 5.5948 5.5948 7.1410 7.1410 11.7566 11.7566 15.6748 15.6748 16.4250 16.4250 18.1723 18.1723 k = 0.5536-0.0309 0.5249 ( 1187 PWs) bands (ev): -4.7386 -4.7386 -4.6342 -4.6342 -3.9144 -3.9144 -3.8037 -3.8037 -3.7108 -3.7108 1.2871 1.2871 5.0307 5.0307 5.6230 5.6230 6.9956 6.9956 11.9186 11.9186 15.6057 15.6057 16.3975 16.3975 18.0604 18.0604 k = 0.5476-0.0275 0.5346 ( 1187 PWs) bands (ev): -4.7384 -4.7384 -4.6342 -4.6342 -3.9150 -3.9150 -3.8029 -3.8029 -3.7116 -3.7116 1.2977 1.2977 5.0610 5.0610 5.6535 5.6535 6.8531 6.8531 12.0760 12.0760 15.5166 15.5166 16.4007 16.4007 17.9461 17.9461 k = 0.5417-0.0241 0.5443 ( 1187 PWs) bands (ev): -4.7381 -4.7381 -4.6343 -4.6343 -3.9156 -3.9156 -3.8021 -3.8021 -3.7123 -3.7123 1.3081 1.3081 5.0927 5.0927 5.6863 5.6863 6.7145 6.7145 12.2265 12.2265 15.4157 15.4157 16.4285 16.4285 17.8300 17.8300 k = 0.5357-0.0206 0.5541 ( 1186 PWs) bands (ev): -4.7379 -4.7379 -4.6343 -4.6343 -3.9161 -3.9161 -3.8014 -3.8014 -3.7129 -3.7129 1.3182 1.3182 5.1254 5.1254 5.7212 5.7212 6.5810 6.5810 12.3676 12.3676 15.3112 15.3112 16.4753 16.4753 17.7126 17.7126 k = 0.5298-0.0172 0.5638 ( 1190 PWs) bands (ev): -4.7377 -4.7377 -4.6343 -4.6343 -3.9165 -3.9165 -3.8008 -3.8008 -3.7135 -3.7135 1.3276 1.3276 5.1584 5.1584 5.7581 5.7581 6.4540 6.4540 12.4962 12.4962 15.2100 15.2100 16.5368 16.5368 17.5945 17.5945 k = 0.5238-0.0137 0.5735 ( 1186 PWs) bands (ev): -4.7376 -4.7376 -4.6343 -4.6343 -3.9168 -3.9168 -3.8003 -3.8003 -3.7140 -3.7140 1.3361 1.3361 5.1906 5.1906 5.7969 5.7969 6.3352 6.3352 12.6090 12.6090 15.1177 15.1177 16.6107 16.6107 17.4760 17.4760 k = 0.5179-0.0103 0.5832 ( 1186 PWs) bands (ev): -4.7374 -4.7374 -4.6343 -4.6343 -3.9171 -3.9171 -3.7999 -3.7999 -3.7144 -3.7144 1.3433 1.3433 5.2207 5.2207 5.8371 5.8371 6.2269 6.2269 12.7022 12.7022 15.0397 15.0397 16.6954 16.6954 17.3576 17.3576 k = 0.5119-0.0069 0.5929 ( 1186 PWs) bands (ev): -4.7373 -4.7373 -4.6344 -4.6344 -3.9173 -3.9173 -3.7997 -3.7997 -3.7147 -3.7147 1.3490 1.3490 5.2464 5.2464 5.8776 5.8776 6.1330 6.1330 12.7718 12.7718 14.9804 14.9804 16.7897 16.7897 17.2397 17.2397 k = 0.5060-0.0034 0.6027 ( 1184 PWs) bands (ev): -4.7373 -4.7373 -4.6344 -4.6344 -3.9174 -3.9174 -3.7995 -3.7995 -3.7148 -3.7148 1.3527 1.3527 5.2645 5.2645 5.9147 5.9147 6.0609 6.0609 12.8147 12.8147 14.9436 14.9436 16.8929 16.8929 17.1226 17.1226 k = 0.5000 0.0000 0.6124 ( 1176 PWs) bands (ev): -4.7373 -4.7373 -4.6343 -4.6343 -3.9174 -3.9174 -3.7994 -3.7994 -3.7149 -3.7149 1.3540 1.3540 5.2713 5.2713 5.9326 5.9326 6.0304 6.0304 12.8291 12.8291 14.9312 14.9312 16.9932 16.9932 17.0177 17.0177 k = 0.5000 0.0000 0.6124 ( 1176 PWs) bands (ev): -4.7373 -4.7373 -4.6343 -4.6343 -3.9174 -3.9174 -3.7994 -3.7994 -3.7149 -3.7149 1.3540 1.3540 5.2713 5.2713 5.9326 5.9326 6.0304 6.0304 12.8291 12.8291 14.9312 14.9312 16.9932 16.9932 17.0177 17.0177 k = 0.5000 0.0070 0.6024 ( 1182 PWs) bands (ev): -4.7371 -4.7371 -4.6344 -4.6344 -3.9174 -3.9174 -3.7994 -3.7994 -3.7149 -3.7149 1.3512 1.3512 5.2533 5.2533 5.9453 5.9453 6.0434 6.0434 12.8283 12.8283 14.9259 14.9259 16.9970 16.9970 17.0217 17.0217 k = 0.5000 0.0141 0.5925 ( 1188 PWs) bands (ev): -4.7367 -4.7367 -4.6344 -4.6344 -3.9171 -3.9171 -3.7995 -3.7995 -3.7151 -3.7151 1.3430 1.3430 5.2046 5.2046 5.9750 5.9750 6.0858 6.0858 12.8260 12.8260 14.9103 14.9103 17.0079 17.0079 17.0337 17.0337 k = 0.5000 0.0211 0.5825 ( 1194 PWs) bands (ev): -4.7360 -4.7360 -4.6345 -4.6345 -3.9168 -3.9168 -3.7995 -3.7995 -3.7154 -3.7154 1.3294 1.3294 5.1357 5.1357 6.0104 6.0104 6.1581 6.1581 12.8222 12.8222 14.8849 14.8849 17.0250 17.0250 17.0536 17.0536 k = 0.5000 0.0282 0.5725 ( 1196 PWs) bands (ev): -4.7350 -4.7350 -4.6345 -4.6345 -3.9162 -3.9162 -3.7995 -3.7995 -3.7158 -3.7158 1.3107 1.3107 5.0554 5.0554 6.0505 6.0505 6.2520 6.2520 12.8171 12.8171 14.8507 14.8507 17.0477 17.0477 17.0808 17.0808 k = 0.5000 0.0352 0.5626 ( 1196 PWs) bands (ev): -4.7337 -4.7337 -4.6346 -4.6346 -3.9155 -3.9155 -3.7996 -3.7996 -3.7164 -3.7164 1.2871 1.2871 4.9694 4.9694 6.0974 6.0974 6.3598 6.3598 12.8106 12.8106 14.8087 14.8087 17.0755 17.0755 17.1134 17.1134 k = 0.5000 0.0422 0.5526 ( 1196 PWs) bands (ev): -4.7322 -4.7322 -4.6348 -4.6348 -3.9147 -3.9147 -3.7996 -3.7996 -3.7170 -3.7170 1.2590 1.2590 4.8809 4.8809 6.1522 6.1522 6.4767 6.4767 12.8030 12.8030 14.7601 14.7601 17.1084 17.1084 17.1493 17.1493 k = 0.5000 0.0493 0.5427 ( 1192 PWs) bands (ev): -4.7304 -4.7304 -4.6349 -4.6349 -3.9137 -3.9137 -3.7996 -3.7996 -3.7177 -3.7177 1.2267 1.2267 4.7918 4.7918 6.2151 6.2151 6.6002 6.6002 12.7945 12.7945 14.7061 14.7061 17.1459 17.1459 17.1862 17.1862 k = 0.5000 0.0563 0.5327 ( 1190 PWs) bands (ev): -4.7284 -4.7284 -4.6351 -4.6351 -3.9125 -3.9125 -3.7996 -3.7996 -3.7185 -3.7185 1.1906 1.1906 4.7032 4.7032 6.2859 6.2859 6.7286 6.7286 12.7851 12.7851 14.6477 14.6477 17.1868 17.1868 17.2222 17.2222 k = 0.5000 0.0634 0.5228 ( 1190 PWs) bands (ev): -4.7262 -4.7262 -4.6352 -4.6352 -3.9113 -3.9113 -3.7996 -3.7996 -3.7194 -3.7194 1.1512 1.1512 4.6158 4.6158 6.3644 6.3644 6.8612 6.8612 12.7751 12.7751 14.5859 14.5859 17.2267 17.2267 17.2583 17.2583 k = 0.5000 0.0704 0.5128 ( 1190 PWs) bands (ev): -4.7238 -4.7238 -4.6354 -4.6354 -3.9099 -3.9099 -3.7996 -3.7996 -3.7204 -3.7204 1.1088 1.1088 4.5302 4.5302 6.4503 6.4503 6.9971 6.9971 12.7647 12.7647 14.5216 14.5216 17.2541 17.2541 17.3024 17.3024 k = 0.5000 0.0774 0.5028 ( 1190 PWs) bands (ev): -4.7213 -4.7213 -4.6356 -4.6356 -3.9084 -3.9084 -3.7995 -3.7995 -3.7214 -3.7214 1.0639 1.0639 4.4467 4.4467 6.5432 6.5432 7.1359 7.1359 12.7541 12.7541 14.4556 14.4556 17.2641 17.2641 17.3556 17.3556 k = 0.5000 0.0845 0.4929 ( 1190 PWs) bands (ev): -4.7186 -4.7186 -4.6358 -4.6358 -3.9068 -3.9068 -3.7993 -3.7993 -3.7225 -3.7225 1.0169 1.0169 4.3655 4.3655 6.6426 6.6426 7.2772 7.2772 12.7436 12.7436 14.3885 14.3885 17.2567 17.2567 17.4142 17.4142 k = 0.5000 0.0915 0.4829 ( 1190 PWs) bands (ev): -4.7157 -4.7157 -4.6360 -4.6360 -3.9052 -3.9052 -3.7991 -3.7991 -3.7236 -3.7236 0.9681 0.9681 4.2867 4.2867 6.7482 6.7482 7.4206 7.4206 12.7335 12.7335 14.3209 14.3209 17.2300 17.2300 17.4762 17.4762 k = 0.5000 0.0986 0.4730 ( 1188 PWs) bands (ev): -4.7128 -4.7128 -4.6362 -4.6362 -3.9034 -3.9034 -3.7987 -3.7987 -3.7247 -3.7247 0.9181 0.9181 4.2104 4.2104 6.8597 6.8597 7.5658 7.5658 12.7239 12.7239 14.2532 14.2532 17.1824 17.1824 17.5405 17.5405 k = 0.5000 0.1056 0.4630 ( 1188 PWs) bands (ev): -4.7098 -4.7098 -4.6363 -4.6363 -3.9017 -3.9017 -3.7983 -3.7983 -3.7258 -3.7258 0.8671 0.8671 4.1368 4.1368 6.9765 6.9765 7.7125 7.7125 12.7153 12.7153 14.1858 14.1858 17.1126 17.1126 17.6061 17.6061 k = 0.5000 0.1127 0.4531 ( 1188 PWs) bands (ev): -4.7068 -4.7068 -4.6365 -4.6365 -3.8998 -3.8998 -3.7977 -3.7977 -3.7270 -3.7270 0.8155 0.8155 4.0659 4.0659 7.0985 7.0985 7.8602 7.8602 12.7079 12.7079 14.1191 14.1191 17.0209 17.0209 17.6717 17.6717 k = 0.5000 0.1197 0.4431 ( 1190 PWs) bands (ev): -4.7038 -4.7038 -4.6366 -4.6366 -3.8980 -3.8980 -3.7969 -3.7969 -3.7281 -3.7281 0.7637 0.7637 3.9978 3.9978 7.2253 7.2253 8.0088 8.0088 12.7019 12.7019 14.0533 14.0533 16.9084 16.9084 17.7358 17.7358 k = 0.5000 0.1267 0.4331 ( 1190 PWs) bands (ev): -4.7007 -4.7007 -4.6367 -4.6367 -3.8962 -3.8962 -3.7960 -3.7960 -3.7293 -3.7293 0.7118 0.7118 3.9325 3.9325 7.3564 7.3564 8.1578 8.1578 12.6978 12.6978 13.9887 13.9887 16.7771 16.7771 17.7965 17.7965 k = 0.5000 0.1338 0.4232 ( 1190 PWs) bands (ev): -4.6978 -4.6978 -4.6368 -4.6368 -3.8944 -3.8944 -3.7950 -3.7950 -3.7304 -3.7304 0.6602 0.6602 3.8699 3.8699 7.4917 7.4917 8.3068 8.3068 12.6959 12.6959 13.9255 13.9255 16.6298 16.6298 17.8514 17.8514 k = 0.5000 0.1408 0.4132 ( 1194 PWs) bands (ev): -4.6949 -4.6949 -4.6368 -4.6368 -3.8927 -3.8927 -3.7937 -3.7937 -3.7315 -3.7315 0.6093 0.6093 3.8102 3.8102 7.6307 7.6307 8.4554 8.4554 12.6965 12.6965 13.8639 13.8639 16.4690 16.4690 17.8973 17.8973 k = 0.5000 0.1479 0.4033 ( 1192 PWs) bands (ev): -4.6921 -4.6921 -4.6367 -4.6367 -3.8910 -3.8910 -3.7923 -3.7923 -3.7326 -3.7326 0.5591 0.5591 3.7533 3.7533 7.7733 7.7733 8.6031 8.6031 12.7000 12.7000 13.8039 13.8039 16.2975 16.2975 17.9304 17.9304 k = 0.5000 0.1549 0.3933 ( 1184 PWs) bands (ev): -4.6895 -4.6895 -4.6366 -4.6366 -3.8894 -3.8894 -3.7906 -3.7906 -3.7336 -3.7336 0.5100 0.5100 3.6992 3.6992 7.9191 7.9191 8.7494 8.7494 12.7068 12.7068 13.7457 13.7457 16.1177 16.1177 17.9461 17.9461 k = 0.5000 0.1619 0.3834 ( 1184 PWs) bands (ev): -4.6870 -4.6870 -4.6364 -4.6364 -3.8879 -3.8879 -3.7888 -3.7888 -3.7346 -3.7346 0.4621 0.4621 3.6480 3.6480 8.0677 8.0677 8.8936 8.8936 12.7173 12.7173 13.6893 13.6893 15.9318 15.9318 17.9398 17.9398 k = 0.5000 0.1690 0.3734 ( 1188 PWs) bands (ev): -4.6847 -4.6847 -4.6361 -4.6361 -3.8866 -3.8866 -3.7868 -3.7868 -3.7356 -3.7356 0.4157 0.4157 3.5996 3.5996 8.2189 8.2189 9.0352 9.0352 12.7319 12.7319 13.6348 13.6348 15.7417 15.7417 17.9075 17.9075 k = 0.5000 0.1760 0.3634 ( 1188 PWs) bands (ev): -4.6827 -4.6827 -4.6357 -4.6357 -3.8853 -3.8853 -3.7846 -3.7846 -3.7365 -3.7365 0.3709 0.3709 3.5540 3.5540 8.3723 8.3723 9.1734 9.1734 12.7510 12.7510 13.5821 13.5821 15.5492 15.5492 17.8472 17.8472 k = 0.5000 0.1831 0.3535 ( 1186 PWs) bands (ev): -4.6808 -4.6808 -4.6353 -4.6353 -3.8842 -3.8842 -3.7822 -3.7822 -3.7374 -3.7374 0.3280 0.3280 3.5113 3.5113 8.5276 8.5276 9.3074 9.3074 12.7749 12.7749 13.5312 13.5312 15.3558 15.3558 17.7596 17.7596 k = 0.5000 0.1901 0.3435 ( 1188 PWs) bands (ev): -4.6791 -4.6791 -4.6347 -4.6347 -3.8831 -3.8831 -3.7798 -3.7798 -3.7382 -3.7382 0.2870 0.2870 3.4713 3.4713 8.6843 8.6843 9.4366 9.4366 12.8039 12.8039 13.4820 13.4820 15.1632 15.1632 17.6477 17.6477 k = 0.5000 0.1971 0.3336 ( 1186 PWs) bands (ev): -4.6777 -4.6777 -4.6341 -4.6341 -3.8822 -3.8822 -3.7773 -3.7773 -3.7389 -3.7389 0.2482 0.2482 3.4342 3.4342 8.8419 8.8419 9.5600 9.5600 12.8381 12.8381 13.4345 13.4345 14.9728 14.9728 17.5159 17.5159 k = 0.5000 0.2042 0.3236 ( 1190 PWs) bands (ev): -4.6765 -4.6765 -4.6334 -4.6334 -3.8814 -3.8814 -3.7747 -3.7747 -3.7396 -3.7396 0.2117 0.2117 3.3999 3.3999 8.9999 8.9999 9.6770 9.6770 12.8772 12.8772 13.3886 13.3886 14.7865 14.7865 17.3692 17.3692 k = 0.5000 0.2112 0.3137 ( 1188 PWs) bands (ev): -4.6754 -4.6754 -4.6327 -4.6327 -3.8807 -3.8807 -3.7721 -3.7721 -3.7402 -3.7402 0.1776 0.1776 3.3683 3.3683 9.1576 9.1576 9.7866 9.7866 12.9203 12.9203 13.3445 13.3445 14.6060 14.6060 17.2124 17.2124 k = 0.5000 0.2183 0.3037 ( 1188 PWs) bands (ev): -4.6746 -4.6746 -4.6319 -4.6319 -3.8801 -3.8801 -3.7696 -3.7696 -3.7408 -3.7408 0.1460 0.1460 3.3396 3.3396 9.3142 9.3142 9.8881 9.8881 12.9653 12.9653 13.3033 13.3033 14.4339 14.4339 17.0497 17.0497 k = 0.5000 0.2253 0.2937 ( 1190 PWs) bands (ev): -4.6739 -4.6739 -4.6312 -4.6312 -3.8796 -3.8796 -3.7671 -3.7671 -3.7413 -3.7413 0.1171 0.1171 3.3136 3.3136 9.4685 9.4685 9.9810 9.9810 13.0065 13.0065 13.2685 13.2685 14.2727 14.2727 16.8848 16.8848 k = 0.5000 0.2323 0.2838 ( 1190 PWs) bands (ev): -4.6733 -4.6733 -4.6305 -4.6305 -3.8792 -3.8792 -3.7648 -3.7648 -3.7417 -3.7417 0.0909 0.0909 3.2903 3.2903 9.6194 9.6194 10.0647 10.0647 13.0313 13.0313 13.2505 13.2505 14.1260 14.1260 16.7212 16.7212 k = 0.5000 0.2394 0.2738 ( 1186 PWs) bands (ev): -4.6729 -4.6729 -4.6298 -4.6298 -3.8788 -3.8788 -3.7626 -3.7626 -3.7421 -3.7421 0.0676 0.0676 3.2699 3.2699 9.7652 9.7652 10.1388 10.1388 13.0226 13.0226 13.2627 13.2627 13.9974 13.9974 16.5622 16.5622 k = 0.5000 0.2464 0.2639 ( 1186 PWs) bands (ev): -4.6725 -4.6725 -4.6291 -4.6291 -3.8785 -3.8785 -3.7607 -3.7607 -3.7424 -3.7424 0.0472 0.0472 3.2521 3.2521 9.9036 9.9036 10.2031 10.2031 12.9820 12.9820 13.3003 13.3003 13.8911 13.8911 16.4111 16.4111 k = 0.5000 0.2535 0.2539 ( 1182 PWs) bands (ev): -4.6723 -4.6723 -4.6285 -4.6285 -3.8783 -3.8783 -3.7590 -3.7590 -3.7427 -3.7427 0.0299 0.0299 3.2371 3.2371 10.0318 10.0318 10.2574 10.2574 12.9238 12.9238 13.3457 13.3457 13.8104 13.8104 16.2716 16.2716 k = 0.5000 0.2605 0.2440 ( 1182 PWs) bands (ev): -4.6721 -4.6721 -4.6281 -4.6281 -3.8781 -3.8781 -3.7575 -3.7575 -3.7428 -3.7428 0.0156 0.0156 3.2249 3.2249 10.1463 10.1463 10.3017 10.3017 12.8590 12.8590 13.3858 13.3858 13.7579 13.7579 16.1479 16.1479 k = 0.5000 0.2676 0.2340 ( 1182 PWs) bands (ev): -4.6719 -4.6719 -4.6277 -4.6277 -3.8779 -3.8779 -3.7564 -3.7564 -3.7430 -3.7430 0.0044 0.0044 3.2154 3.2154 10.2429 10.2429 10.3361 10.3361 12.7963 12.7963 13.4128 13.4128 13.7327 13.7327 16.0443 16.0443 k = 0.5000 0.2746 0.2240 ( 1182 PWs) bands (ev): -4.6718 -4.6718 -4.6274 -4.6274 -3.8778 -3.8778 -3.7556 -3.7556 -3.7431 -3.7431 -0.0036 -0.0036 3.2086 3.2086 10.3165 10.3165 10.3610 10.3610 12.7438 12.7438 13.4259 13.4259 13.7281 13.7281 15.9656 15.9656 k = 0.5000 0.2816 0.2141 ( 1190 PWs) bands (ev): -4.6718 -4.6718 -4.6272 -4.6272 -3.8778 -3.8778 -3.7551 -3.7551 -3.7431 -3.7431 -0.0084 -0.0084 3.2045 3.2045 10.3612 10.3612 10.3777 10.3777 12.7089 12.7089 13.4301 13.4301 13.7322 13.7322 15.9162 15.9162 k = 0.5000 0.2887 0.2041 ( 1194 PWs) bands (ev): -4.6718 -4.6718 -4.6272 -4.6272 -3.8778 -3.8778 -3.7550 -3.7550 -3.7431 -3.7431 -0.0101 -0.0101 3.2031 3.2031 10.3735 10.3735 10.3864 10.3864 12.6967 12.6967 13.4308 13.4308 13.7349 13.7349 15.8993 15.8993 k = 0.5000 0.2887 0.2041 ( 1194 PWs) bands (ev): -4.6718 -4.6718 -4.6272 -4.6272 -3.8778 -3.8778 -3.7550 -3.7550 -3.7431 -3.7431 -0.0101 -0.0101 3.2031 3.2031 10.3735 10.3735 10.3864 10.3864 12.6967 12.6967 13.4308 13.4308 13.7349 13.7349 15.8993 15.8993 k = 0.4965 0.2867 0.2155 ( 1186 PWs) bands (ev): -4.6718 -4.6718 -4.6272 -4.6272 -3.8778 -3.8778 -3.7551 -3.7551 -3.7431 -3.7431 -0.0085 -0.0085 3.2044 3.2044 10.3616 10.3616 10.3779 10.3779 12.7086 12.7086 13.4301 13.4301 13.7323 13.7323 15.9157 15.9157 k = 0.4931 0.2847 0.2268 ( 1186 PWs) bands (ev): -4.6718 -4.6718 -4.6274 -4.6274 -3.8778 -3.8778 -3.7556 -3.7556 -3.7431 -3.7431 -0.0038 -0.0038 3.2084 3.2084 10.3179 10.3179 10.3618 10.3618 12.7425 12.7425 13.4263 13.4263 13.7280 13.7280 15.9638 15.9638 k = 0.4896 0.2827 0.2381 ( 1186 PWs) bands (ev): -4.6719 -4.6719 -4.6277 -4.6277 -3.8779 -3.8779 -3.7564 -3.7564 -3.7430 -3.7430 0.0040 0.0040 3.2150 3.2150 10.2455 10.2455 10.3383 10.3383 12.7928 12.7928 13.4160 13.4160 13.7307 13.7307 16.0405 16.0405 k = 0.4861 0.2807 0.2495 ( 1186 PWs) bands (ev): -4.6721 -4.6721 -4.6280 -4.6280 -3.8781 -3.8781 -3.7575 -3.7575 -3.7429 -3.7429 0.0149 0.0149 3.2243 3.2243 10.1496 10.1496 10.3068 10.3068 12.8492 12.8492 13.4001 13.4001 13.7490 13.7490 16.1417 16.1417 k = 0.4826 0.2787 0.2608 ( 1186 PWs) bands (ev): -4.6722 -4.6722 -4.6285 -4.6285 -3.8783 -3.8783 -3.7589 -3.7589 -3.7427 -3.7427 0.0288 0.0288 3.2362 3.2362 10.0346 10.0346 10.2678 10.2678 12.8947 12.8947 13.3917 13.3917 13.7859 13.7859 16.2628 16.2628 k = 0.4792 0.2766 0.2722 ( 1190 PWs) bands (ev): -4.6725 -4.6725 -4.6291 -4.6291 -3.8785 -3.8785 -3.7605 -3.7605 -3.7424 -3.7424 0.0457 0.0457 3.2508 3.2508 9.9043 9.9043 10.2220 10.2220 12.9073 12.9073 13.4134 13.4134 13.8400 13.8400 16.3997 16.3997 k = 0.4757 0.2746 0.2835 ( 1191 PWs) bands (ev): -4.6728 -4.6728 -4.6297 -4.6297 -3.8788 -3.8788 -3.7624 -3.7624 -3.7421 -3.7421 0.0655 0.0655 3.2680 3.2680 9.7620 9.7620 10.1703 10.1703 12.8761 12.8761 13.4778 13.4778 13.9084 13.9084 16.5484 16.5484 k = 0.4722 0.2726 0.2948 ( 1191 PWs) bands (ev): -4.6733 -4.6733 -4.6304 -4.6304 -3.8791 -3.8791 -3.7646 -3.7646 -3.7417 -3.7417 0.0882 0.0882 3.2880 3.2880 9.6104 9.6104 10.1135 10.1135 12.8110 12.8110 13.5768 13.5768 13.9887 13.9887 16.7056 16.7056 k = 0.4688 0.2706 0.3062 ( 1191 PWs) bands (ev): -4.6738 -4.6738 -4.6311 -4.6311 -3.8795 -3.8795 -3.7669 -3.7669 -3.7413 -3.7413 0.1137 0.1137 3.3106 3.3106 9.4514 9.4514 10.0524 10.0524 12.7260 12.7260 13.6971 13.6971 14.0790 14.0790 16.8680 16.8680 k = 0.4653 0.2686 0.3175 ( 1191 PWs) bands (ev): -4.6745 -4.6745 -4.6318 -4.6318 -3.8800 -3.8800 -3.7694 -3.7694 -3.7407 -3.7407 0.1419 0.1419 3.3358 3.3358 9.2868 9.2868 9.9878 9.9878 12.6302 12.6302 13.8300 13.8300 14.1779 14.1779 17.0326 17.0326 k = 0.4618 0.2666 0.3289 ( 1191 PWs) bands (ev): -4.6753 -4.6753 -4.6326 -4.6326 -3.8806 -3.8806 -3.7720 -3.7720 -3.7401 -3.7401 0.1726 0.1726 3.3638 3.3638 9.1179 9.1179 9.9205 9.9205 12.5287 12.5287 13.9707 13.9707 14.2843 14.2843 17.1963 17.1963 k = 0.4583 0.2646 0.3402 ( 1189 PWs) bands (ev): -4.6763 -4.6763 -4.6333 -4.6333 -3.8812 -3.8812 -3.7746 -3.7746 -3.7394 -3.7394 0.2059 0.2059 3.3945 3.3945 8.9459 8.9459 9.8510 9.8510 12.4245 12.4245 14.1161 14.1161 14.3972 14.3972 17.3557 17.3557 k = 0.4549 0.2626 0.3515 ( 1189 PWs) bands (ev): -4.6775 -4.6775 -4.6339 -4.6339 -3.8819 -3.8819 -3.7773 -3.7773 -3.7386 -3.7386 0.2415 0.2415 3.4279 3.4279 8.7714 8.7714 9.7799 9.7799 12.3194 12.3194 14.2643 14.2643 14.5160 14.5160 17.5072 17.5072 k = 0.4514 0.2606 0.3629 ( 1193 PWs) bands (ev): -4.6789 -4.6789 -4.6346 -4.6346 -3.8827 -3.8827 -3.7801 -3.7801 -3.7377 -3.7377 0.2793 0.2793 3.4640 3.4640 8.5955 8.5955 9.7078 9.7078 12.2143 12.2143 14.4140 14.4140 14.6400 14.6400 17.6466 17.6466 k = 0.4479 0.2586 0.3742 ( 1193 PWs) bands (ev): -4.6806 -4.6806 -4.6351 -4.6351 -3.8836 -3.8836 -3.7828 -3.7828 -3.7368 -3.7368 0.3192 0.3192 3.5028 3.5028 8.4186 8.4186 9.6350 9.6350 12.1101 12.1101 14.5641 14.5641 14.7685 14.7685 17.7697 17.7697 k = 0.4444 0.2566 0.3856 ( 1191 PWs) bands (ev): -4.6824 -4.6824 -4.6356 -4.6356 -3.8845 -3.8845 -3.7854 -3.7854 -3.7357 -3.7357 0.3611 0.3611 3.5443 3.5443 8.2415 8.2415 9.5619 9.5619 12.0074 12.0074 14.7136 14.7136 14.9009 14.9009 17.8721 17.8721 k = 0.4410 0.2546 0.3969 ( 1189 PWs) bands (ev): -4.6845 -4.6845 -4.6359 -4.6359 -3.8855 -3.8855 -3.7880 -3.7880 -3.7346 -3.7346 0.4048 0.4048 3.5886 3.5886 8.0645 8.0645 9.4890 9.4890 11.9063 11.9063 14.8620 14.8620 15.0363 15.0363 17.9507 17.9507 k = 0.4375 0.2526 0.4082 ( 1192 PWs) bands (ev): -4.6868 -4.6868 -4.6362 -4.6362 -3.8867 -3.8867 -3.7904 -3.7904 -3.7334 -3.7334 0.4501 0.4501 3.6357 3.6357 7.8883 7.8883 9.4164 9.4164 11.8071 11.8071 15.0086 15.0086 15.1738 15.1738 18.0040 18.0040 k = 0.4340 0.2506 0.4196 ( 1188 PWs) bands (ev): -4.6894 -4.6894 -4.6364 -4.6364 -3.8878 -3.8878 -3.7928 -3.7928 -3.7321 -3.7321 0.4968 0.4968 3.6854 3.6854 7.7132 7.7132 9.3445 9.3445 11.7101 11.7101 15.1530 15.1530 15.3124 15.3124 18.0335 18.0335 k = 0.4306 0.2486 0.4309 ( 1188 PWs) bands (ev): -4.6921 -4.6921 -4.6365 -4.6365 -3.8891 -3.8891 -3.7950 -3.7950 -3.7307 -3.7307 0.5447 0.5447 3.7379 3.7379 7.5396 7.5396 9.2735 9.2735 11.6152 11.6152 15.2944 15.2944 15.4506 15.4506 18.0432 18.0432 k = 0.4271 0.2466 0.4423 ( 1186 PWs) bands (ev): -4.6949 -4.6949 -4.6365 -4.6365 -3.8904 -3.8904 -3.7970 -3.7970 -3.7293 -3.7293 0.5935 0.5935 3.7932 3.7932 7.3681 7.3681 9.2035 9.2035 11.5227 11.5227 15.4318 15.4318 15.5875 15.5875 18.0386 18.0386 k = 0.4236 0.2446 0.4536 ( 1184 PWs) bands (ev): -4.6980 -4.6980 -4.6365 -4.6365 -3.8917 -3.8917 -3.7990 -3.7990 -3.7278 -3.7278 0.6432 0.6432 3.8511 3.8511 7.1990 7.1990 9.1349 9.1349 11.4324 11.4324 15.5636 15.5636 15.7221 15.7221 18.0264 18.0264 k = 0.4201 0.2426 0.4649 ( 1188 PWs) bands (ev): -4.7011 -4.7011 -4.6364 -4.6364 -3.8931 -3.8931 -3.8007 -3.8007 -3.7262 -3.7262 0.6933 0.6933 3.9117 3.9117 7.0327 7.0327 9.0676 9.0676 11.3444 11.3444 15.6868 15.6868 15.8544 15.8544 18.0130 18.0130 k = 0.4167 0.2406 0.4763 ( 1188 PWs) bands (ev): -4.7043 -4.7043 -4.6363 -4.6363 -3.8944 -3.8944 -3.8023 -3.8023 -3.7246 -3.7246 0.7436 0.7436 3.9750 3.9750 6.8698 6.8698 9.0020 9.0020 11.2587 11.2587 15.7975 15.7975 15.9851 15.9851 18.0046 18.0046 k = 0.4132 0.2386 0.4876 ( 1188 PWs) bands (ev): -4.7076 -4.7076 -4.6361 -4.6361 -3.8958 -3.8958 -3.8038 -3.8038 -3.7229 -3.7229 0.7937 0.7937 4.0409 4.0409 6.7106 6.7106 8.9380 8.9380 11.1754 11.1754 15.8909 15.8909 16.1155 16.1155 18.0067 18.0067 k = 0.4097 0.2366 0.4990 ( 1188 PWs) bands (ev): -4.7110 -4.7110 -4.6359 -4.6359 -3.8972 -3.8972 -3.8051 -3.8051 -3.7212 -3.7212 0.8434 0.8434 4.1093 4.1093 6.5557 6.5557 8.8759 8.8759 11.0942 11.0942 15.9632 15.9632 16.2461 16.2461 18.0239 18.0239 k = 0.4062 0.2345 0.5103 ( 1188 PWs) bands (ev): -4.7143 -4.7143 -4.6357 -4.6357 -3.8985 -3.8985 -3.8062 -3.8062 -3.7195 -3.7195 0.8923 0.8923 4.1802 4.1802 6.4056 6.4056 8.8156 8.8156 11.0153 11.0153 16.0123 16.0123 16.3769 16.3769 18.0593 18.0593 k = 0.4028 0.2325 0.5217 ( 1188 PWs) bands (ev): -4.7177 -4.7177 -4.6355 -4.6355 -3.8999 -3.8999 -3.8072 -3.8072 -3.7177 -3.7177 0.9399 0.9399 4.2534 4.2534 6.2610 6.2610 8.7574 8.7574 10.9386 10.9386 16.0381 16.0381 16.5072 16.5072 18.1143 18.1143 k = 0.3993 0.2305 0.5330 ( 1180 PWs) bands (ev): -4.7210 -4.7210 -4.6353 -4.6353 -3.9012 -3.9012 -3.8081 -3.8081 -3.7160 -3.7160 0.9857 0.9857 4.3286 4.3286 6.1226 6.1226 8.7013 8.7013 10.8641 10.8641 16.0419 16.0419 16.6360 16.6360 18.1882 18.1882 k = 0.3958 0.2285 0.5443 ( 1180 PWs) bands (ev): -4.7242 -4.7242 -4.6350 -4.6350 -3.9024 -3.9024 -3.8088 -3.8088 -3.7143 -3.7143 1.0293 1.0293 4.4056 4.4056 5.9912 5.9912 8.6473 8.6473 10.7917 10.7917 16.0263 16.0263 16.7626 16.7626 18.2790 18.2790 k = 0.3924 0.2265 0.5557 ( 1178 PWs) bands (ev): -4.7273 -4.7273 -4.6348 -4.6348 -3.9036 -3.9036 -3.8094 -3.8094 -3.7125 -3.7125 1.0701 1.0701 4.4840 4.4840 5.8679 5.8679 8.5956 8.5956 10.7213 10.7213 15.9945 15.9945 16.8862 16.8862 18.3832 18.3832 k = 0.3889 0.2245 0.5670 ( 1180 PWs) bands (ev): -4.7304 -4.7304 -4.6346 -4.6346 -3.9048 -3.9048 -3.8100 -3.8100 -3.7108 -3.7108 1.1075 1.1075 4.5629 4.5629 5.7540 5.7540 8.5462 8.5462 10.6530 10.6530 15.9498 15.9498 17.0062 17.0062 18.4970 18.4970 k = 0.3854 0.2225 0.5784 ( 1182 PWs) bands (ev): -4.7333 -4.7333 -4.6344 -4.6344 -3.9058 -3.9058 -3.8104 -3.8104 -3.7092 -3.7092 1.1409 1.1409 4.6413 4.6413 5.6513 5.6513 8.4991 8.4991 10.5867 10.5867 15.8952 15.8952 17.1220 17.1220 18.6156 18.6156 k = 0.3819 0.2205 0.5897 ( 1182 PWs) bands (ev): -4.7360 -4.7360 -4.6342 -4.6342 -3.9069 -3.9069 -3.8107 -3.8107 -3.7076 -3.7076 1.1697 1.1697 4.7171 4.7171 5.5625 5.5625 8.4544 8.4544 10.5223 10.5223 15.8332 15.8332 17.2331 17.2331 18.7331 18.7331 k = 0.3785 0.2185 0.6010 ( 1182 PWs) bands (ev): -4.7386 -4.7386 -4.6341 -4.6341 -3.9078 -3.9078 -3.8110 -3.8110 -3.7061 -3.7061 1.1932 1.1932 4.7870 4.7870 5.4915 5.4915 8.4122 8.4122 10.4599 10.4599 15.7660 15.7660 17.3392 17.3392 18.8411 18.8411 k = 0.3750 0.2165 0.6124 ( 1172 PWs) bands (ev): -4.7410 -4.7410 -4.6339 -4.6339 -3.9087 -3.9087 -3.8111 -3.8111 -3.7046 -3.7046 1.2108 1.2108 4.8458 4.8458 5.4442 5.4442 8.3725 8.3725 10.3993 10.3993 15.6953 15.6953 17.4399 17.4399 18.9278 18.9278 k = 0.6250-0.0722 0.4082 ( 1172 PWs) bands (ev): -4.7410 -4.7410 -4.6339 -4.6339 -3.9087 -3.9087 -3.8111 -3.8111 -3.7046 -3.7046 1.2108 1.2108 4.8458 4.8458 5.4442 5.4442 8.3725 8.3725 10.3993 10.3993 15.6953 15.6953 17.4399 17.4399 18.9278 18.9278 k = 0.6190-0.0825 0.4082 ( 1182 PWs) bands (ev): -4.7449 -4.7449 -4.6337 -4.6337 -3.9101 -3.9101 -3.8113 -3.8113 -3.7022 -3.7022 1.2334 1.2334 4.9371 4.9371 5.3888 5.3888 8.3078 8.3078 10.2964 10.2964 15.5694 15.5694 17.6087 17.6087 19.0510 19.0510 k = 0.6131-0.0928 0.4082 ( 1182 PWs) bands (ev): -4.7488 -4.7488 -4.6335 -4.6335 -3.9114 -3.9114 -3.8115 -3.8115 -3.6998 -3.6998 1.2524 1.2524 5.0354 5.0354 5.3361 5.3361 8.2458 8.2458 10.1918 10.1918 15.4401 15.4401 17.7794 17.7794 19.1747 19.1747 k = 0.6071-0.1031 0.4082 ( 1182 PWs) bands (ev): -4.7526 -4.7526 -4.6334 -4.6334 -3.9127 -3.9127 -3.8117 -3.8117 -3.6974 -3.6974 1.2681 1.2681 5.1394 5.1394 5.2871 5.2871 8.1865 8.1865 10.0853 10.0853 15.3093 15.3093 17.9516 17.9516 19.2986 19.2986 k = 0.6012-0.1134 0.4082 ( 1182 PWs) bands (ev): -4.7564 -4.7564 -4.6332 -4.6332 -3.9138 -3.9138 -3.8118 -3.8118 -3.6951 -3.6951 1.2808 1.2808 5.2211 5.2211 5.2693 5.2693 8.1301 8.1301 9.9767 9.9767 15.1790 15.1790 18.1251 18.1251 19.4224 19.4224 k = 0.5952-0.1237 0.4082 ( 1182 PWs) bands (ev): -4.7600 -4.7600 -4.6331 -4.6331 -3.9149 -3.9149 -3.8119 -3.8119 -3.6928 -3.6928 1.2909 1.2909 5.1872 5.1872 5.3756 5.3756 8.0765 8.0765 9.8657 9.8657 15.0505 15.0505 18.2997 18.2997 19.5456 19.5456 k = 0.5893-0.1340 0.4082 ( 1180 PWs) bands (ev): -4.7636 -4.7636 -4.6330 -4.6330 -3.9159 -3.9159 -3.8119 -3.8119 -3.6906 -3.6906 1.2988 1.2988 5.1453 5.1453 5.4978 5.4978 8.0258 8.0258 9.7522 9.7522 14.9253 14.9253 18.4750 18.4750 19.6675 19.6675 k = 0.5833-0.1443 0.4082 ( 1176 PWs) bands (ev): -4.7671 -4.7671 -4.6329 -4.6329 -3.9169 -3.9169 -3.8120 -3.8120 -3.6885 -3.6885 1.3047 1.3047 5.1053 5.1053 5.6256 5.6256 7.9781 7.9781 9.6358 9.6358 14.8045 14.8045 18.6506 18.6506 19.7875 19.7875 k = 0.5774-0.1546 0.4082 ( 1184 PWs) bands (ev): -4.7704 -4.7704 -4.6328 -4.6328 -3.9177 -3.9177 -3.8120 -3.8120 -3.6864 -3.6864 1.3089 1.3089 5.0677 5.0677 5.7581 5.7581 7.9335 7.9335 9.5166 9.5166 14.6890 14.6890 18.8260 18.8260 19.9040 19.9040 k = 0.5714-0.1650 0.4082 ( 1184 PWs) bands (ev): -4.7735 -4.7735 -4.6328 -4.6328 -3.9185 -3.9185 -3.8120 -3.8120 -3.6845 -3.6845 1.3119 1.3119 5.0327 5.0327 5.8947 5.8947 7.8920 7.8920 9.3943 9.3943 14.5797 14.5797 19.0008 19.0008 20.0153 20.0153 k = 0.5655-0.1753 0.4082 ( 1184 PWs) bands (ev): -4.7765 -4.7765 -4.6327 -4.6327 -3.9192 -3.9192 -3.8120 -3.8120 -3.6827 -3.6827 1.3137 1.3137 5.0004 5.0004 6.0348 6.0348 7.8536 7.8536 9.2690 9.2690 14.4772 14.4772 19.1740 19.1740 20.1189 20.1189 k = 0.5595-0.1856 0.4082 ( 1180 PWs) bands (ev): -4.7792 -4.7792 -4.6327 -4.6327 -3.9198 -3.9198 -3.8120 -3.8120 -3.6809 -3.6809 1.3147 1.3147 4.9708 4.9708 6.1780 6.1780 7.8185 7.8185 9.1405 9.1405 14.3822 14.3822 19.3449 19.3449 20.2130 20.2130 k = 0.5536-0.1959 0.4082 ( 1180 PWs) bands (ev): -4.7818 -4.7818 -4.6327 -4.6327 -3.9204 -3.9204 -3.8119 -3.8119 -3.6794 -3.6794 1.3151 1.3151 4.9439 4.9439 6.3239 6.3239 7.7866 7.7866 9.0089 9.0089 14.2952 14.2952 19.5119 19.5119 20.2983 20.2983 k = 0.5476-0.2062 0.4082 ( 1182 PWs) bands (ev): -4.7841 -4.7841 -4.6327 -4.6327 -3.9209 -3.9209 -3.8119 -3.8119 -3.6779 -3.6779 1.3149 1.3149 4.9198 4.9198 6.4720 6.4720 7.7580 7.7580 8.8743 8.8743 14.2165 14.2165 19.6735 19.6735 20.3769 20.3769 k = 0.5417-0.2165 0.4082 ( 1182 PWs) bands (ev): -4.7862 -4.7862 -4.6327 -4.6327 -3.9213 -3.9213 -3.8119 -3.8119 -3.6766 -3.6766 1.3145 1.3145 4.8984 4.8984 6.6220 6.6220 7.7327 7.7327 8.7369 8.7369 14.1465 14.1465 19.8271 19.8271 20.4507 20.4507 k = 0.5357-0.2268 0.4082 ( 1182 PWs) bands (ev): -4.7881 -4.7881 -4.6327 -4.6327 -3.9217 -3.9217 -3.8118 -3.8118 -3.6755 -3.6755 1.3138 1.3138 4.8799 4.8799 6.7733 6.7733 7.7108 7.7108 8.5967 8.5967 14.0854 14.0854 19.9694 19.9694 20.5213 20.5213 k = 0.5298-0.2371 0.4082 ( 1182 PWs) bands (ev): -4.7896 -4.7896 -4.6327 -4.6327 -3.9220 -3.9220 -3.8118 -3.8118 -3.6745 -3.6745 1.3130 1.3130 4.8642 4.8642 6.9255 6.9255 7.6924 7.6924 8.4540 8.4540 14.0334 14.0334 20.0963 20.0963 20.5897 20.5897 k = 0.5238-0.2474 0.4082 ( 1182 PWs) bands (ev): -4.7909 -4.7909 -4.6327 -4.6327 -3.9222 -3.9222 -3.8117 -3.8117 -3.6737 -3.6737 1.3123 1.3123 4.8513 4.8513 7.0780 7.0780 7.6776 7.6776 8.3093 8.3093 13.9907 13.9907 20.2032 20.2032 20.6564 20.6564 k = 0.5179-0.2577 0.4082 ( 1174 PWs) bands (ev): -4.7919 -4.7919 -4.6327 -4.6327 -3.9224 -3.9224 -3.8117 -3.8117 -3.6731 -3.6731 1.3117 1.3117 4.8413 4.8413 7.2298 7.2298 7.6667 7.6667 8.1629 8.1629 13.9574 13.9574 20.2865 20.2865 20.7194 20.7194 k = 0.5119-0.2681 0.4082 ( 1174 PWs) bands (ev): -4.7927 -4.7927 -4.6327 -4.6327 -3.9226 -3.9226 -3.8117 -3.8117 -3.6726 -3.6726 1.3112 1.3112 4.8342 4.8342 7.3787 7.3787 7.6610 7.6610 8.0159 8.0159 13.9335 13.9335 20.3447 20.3447 20.7733 20.7733 k = 0.5060-0.2784 0.4082 ( 1174 PWs) bands (ev): -4.7931 -4.7931 -4.6327 -4.6327 -3.9226 -3.9226 -3.8117 -3.8117 -3.6723 -3.6723 1.3109 1.3109 4.8299 4.8299 7.5143 7.5143 7.6682 7.6682 7.8708 7.8708 13.9192 13.9192 20.3787 20.3787 20.8104 20.8104 k = 0.5000-0.2887 0.4082 ( 1162 PWs) bands (ev): -4.7933 -4.7933 -4.6327 -4.6327 -3.9226 -3.9226 -3.8116 -3.8116 -3.6722 -3.6722 1.3108 1.3108 4.8284 4.8284 7.5787 7.5787 7.7217 7.7217 7.7522 7.7522 13.9144 13.9144 20.3898 20.3898 20.8236 20.8236 Writing output data file InP.save init_run : 0.12s CPU 0.22s WALL ( 1 calls) electrons : 35.97s CPU 36.93s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 35.96s CPU 36.92s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 386 calls) cegterg : 33.20s CPU 33.89s WALL ( 392 calls) Called by sum_band: Called by *egterg: h_psi : 16.04s CPU 16.36s WALL ( 6326 calls) s_psi : 0.74s CPU 0.84s WALL ( 6326 calls) g_psi : 0.03s CPU 0.04s WALL ( 5548 calls) cdiaghg : 15.78s CPU 16.21s WALL ( 5934 calls) cegterg:over : 1.02s CPU 1.03s WALL ( 5548 calls) cegterg:upda : 0.64s CPU 0.71s WALL ( 5548 calls) cegterg:last : 0.40s CPU 0.40s WALL ( 1165 calls) cdiaghg:chol : 0.80s CPU 0.82s WALL ( 5934 calls) cdiaghg:inve : 0.33s CPU 0.29s WALL ( 5934 calls) cdiaghg:para : 1.18s CPU 1.06s WALL ( 11868 calls) Called by h_psi: h_psi:vloc : 14.21s CPU 14.48s WALL ( 6326 calls) h_psi:vnl : 1.82s CPU 1.86s WALL ( 6326 calls) add_vuspsi : 1.17s CPU 1.10s WALL ( 6326 calls) General routines calbec : 0.64s CPU 0.74s WALL ( 6326 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 13.54s CPU 13.76s WALL ( 377348 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.08s WALL ( 772 calls) Parallel routines fft_scatter : 7.18s CPU 7.34s WALL ( 377371 calls) PWSCF : 42.82s CPU 53.28s WALL This run was terminated on: 19:48:46 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=