Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:59:25 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: ./BaO.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 33 19 5 765 326 55 Max 34 20 6 769 342 59 Sum 1201 691 211 27581 12051 2085 bravais-lattice index = 14 lattice parameter (alat) = 7.3440 a.u. unit-cell volume = 280.0765 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.343964 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 384 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 2) = ( 0.0086207 -0.0049772 0.0070388), wk = 0.0026042 k( 3) = ( 0.0172414 -0.0099543 0.0140775), wk = 0.0026042 k( 4) = ( 0.0258621 -0.0149315 0.0211163), wk = 0.0026042 k( 5) = ( 0.0344828 -0.0199086 0.0281551), wk = 0.0026042 k( 6) = ( 0.0431035 -0.0248858 0.0351938), wk = 0.0026042 k( 7) = ( 0.0517241 -0.0298629 0.0422326), wk = 0.0026042 k( 8) = ( 0.0603448 -0.0348401 0.0492713), wk = 0.0026042 k( 9) = ( 0.0689655 -0.0398173 0.0563101), wk = 0.0026042 k( 10) = ( 0.0775862 -0.0447944 0.0633489), wk = 0.0026042 k( 11) = ( 0.0862069 -0.0497716 0.0703876), wk = 0.0026042 k( 12) = ( 0.0948276 -0.0547487 0.0774264), wk = 0.0026042 k( 13) = ( 0.1034483 -0.0597259 0.0844652), wk = 0.0026042 k( 14) = ( 0.1120690 -0.0647030 0.0915039), wk = 0.0026042 k( 15) = ( 0.1206897 -0.0696802 0.0985427), wk = 0.0026042 k( 16) = ( 0.1293103 -0.0746574 0.1055815), wk = 0.0026042 k( 17) = ( 0.1379310 -0.0796345 0.1126202), wk = 0.0026042 k( 18) = ( 0.1465517 -0.0846117 0.1196590), wk = 0.0026042 k( 19) = ( 0.1551724 -0.0895888 0.1266977), wk = 0.0026042 k( 20) = ( 0.1637931 -0.0945660 0.1337365), wk = 0.0026042 k( 21) = ( 0.1724138 -0.0995431 0.1407753), wk = 0.0026042 k( 22) = ( 0.1810345 -0.1045203 0.1478140), wk = 0.0026042 k( 23) = ( 0.1896552 -0.1094975 0.1548528), wk = 0.0026042 k( 24) = ( 0.1982759 -0.1144746 0.1618916), wk = 0.0026042 k( 25) = ( 0.2068966 -0.1194518 0.1689303), wk = 0.0026042 k( 26) = ( 0.2155172 -0.1244289 0.1759691), wk = 0.0026042 k( 27) = ( 0.2241379 -0.1294061 0.1830079), wk = 0.0026042 k( 28) = ( 0.2327586 -0.1343833 0.1900466), wk = 0.0026042 k( 29) = ( 0.2413793 -0.1393604 0.1970854), wk = 0.0026042 k( 30) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0026042 k( 31) = ( 0.2586207 -0.1493147 0.2111629), wk = 0.0026042 k( 32) = ( 0.2672414 -0.1542919 0.2182017), wk = 0.0026042 k( 33) = ( 0.2758621 -0.1592690 0.2252404), wk = 0.0026042 k( 34) = ( 0.2844828 -0.1642462 0.2322792), wk = 0.0026042 k( 35) = ( 0.2931034 -0.1692234 0.2393180), wk = 0.0026042 k( 36) = ( 0.3017241 -0.1742005 0.2463567), wk = 0.0026042 k( 37) = ( 0.3103448 -0.1791777 0.2533955), wk = 0.0026042 k( 38) = ( 0.3189655 -0.1841548 0.2604343), wk = 0.0026042 k( 39) = ( 0.3275862 -0.1891320 0.2674730), wk = 0.0026042 k( 40) = ( 0.3362069 -0.1941091 0.2745118), wk = 0.0026042 k( 41) = ( 0.3448276 -0.1990863 0.2815505), wk = 0.0026042 k( 42) = ( 0.3534483 -0.2040635 0.2885893), wk = 0.0026042 k( 43) = ( 0.3620690 -0.2090406 0.2956281), wk = 0.0026042 k( 44) = ( 0.3706897 -0.2140178 0.3026668), wk = 0.0026042 k( 45) = ( 0.3793103 -0.2189949 0.3097056), wk = 0.0026042 k( 46) = ( 0.3879310 -0.2239721 0.3167444), wk = 0.0026042 k( 47) = ( 0.3965517 -0.2289492 0.3237831), wk = 0.0026042 k( 48) = ( 0.4051724 -0.2339264 0.3308219), wk = 0.0026042 k( 49) = ( 0.4137931 -0.2389036 0.3378607), wk = 0.0026042 k( 50) = ( 0.4224138 -0.2438807 0.3448994), wk = 0.0026042 k( 51) = ( 0.4310345 -0.2488579 0.3519382), wk = 0.0026042 k( 52) = ( 0.4396552 -0.2538350 0.3589769), wk = 0.0026042 k( 53) = ( 0.4482759 -0.2588122 0.3660157), wk = 0.0026042 k( 54) = ( 0.4568966 -0.2637893 0.3730545), wk = 0.0026042 k( 55) = ( 0.4655172 -0.2687665 0.3800932), wk = 0.0026042 k( 56) = ( 0.4741379 -0.2737437 0.3871320), wk = 0.0026042 k( 57) = ( 0.4827586 -0.2787208 0.3941708), wk = 0.0026042 k( 58) = ( 0.4913793 -0.2836980 0.4012095), wk = 0.0026042 k( 59) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0026042 k( 60) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0026042 k( 61) = ( 0.5000000 -0.2787208 0.4152871), wk = 0.0026042 k( 62) = ( 0.5000000 -0.2687665 0.4223258), wk = 0.0026042 k( 63) = ( 0.5000000 -0.2588122 0.4293646), wk = 0.0026042 k( 64) = ( 0.5000000 -0.2488579 0.4364033), wk = 0.0026042 k( 65) = ( 0.5000000 -0.2389036 0.4434421), wk = 0.0026042 k( 66) = ( 0.5000000 -0.2289492 0.4504809), wk = 0.0026042 k( 67) = ( 0.5000000 -0.2189949 0.4575196), wk = 0.0026042 k( 68) = ( 0.5000000 -0.2090406 0.4645584), wk = 0.0026042 k( 69) = ( 0.5000000 -0.1990863 0.4715972), wk = 0.0026042 k( 70) = ( 0.5000000 -0.1891320 0.4786359), wk = 0.0026042 k( 71) = ( 0.5000000 -0.1791777 0.4856747), wk = 0.0026042 k( 72) = ( 0.5000000 -0.1692233 0.4927135), wk = 0.0026042 k( 73) = ( 0.5000000 -0.1592690 0.4997522), wk = 0.0026042 k( 74) = ( 0.5000000 -0.1493147 0.5067910), wk = 0.0026042 k( 75) = ( 0.5000000 -0.1393604 0.5138297), wk = 0.0026042 k( 76) = ( 0.5000000 -0.1294061 0.5208685), wk = 0.0026042 k( 77) = ( 0.5000000 -0.1194518 0.5279073), wk = 0.0026042 k( 78) = ( 0.5000000 -0.1094975 0.5349460), wk = 0.0026042 k( 79) = ( 0.5000000 -0.0995432 0.5419848), wk = 0.0026042 k( 80) = ( 0.5000000 -0.0895888 0.5490236), wk = 0.0026042 k( 81) = ( 0.5000000 -0.0796345 0.5560623), wk = 0.0026042 k( 82) = ( 0.5000000 -0.0696802 0.5631011), wk = 0.0026042 k( 83) = ( 0.5000000 -0.0597259 0.5701399), wk = 0.0026042 k( 84) = ( 0.5000000 -0.0497716 0.5771786), wk = 0.0026042 k( 85) = ( 0.5000000 -0.0398173 0.5842174), wk = 0.0026042 k( 86) = ( 0.5000000 -0.0298629 0.5912561), wk = 0.0026042 k( 87) = ( 0.5000000 -0.0199086 0.5982949), wk = 0.0026042 k( 88) = ( 0.5000000 -0.0099543 0.6053337), wk = 0.0026042 k( 89) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0026042 k( 90) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0026042 k( 91) = ( 0.4940476 0.0103098 0.6123724), wk = 0.0026042 k( 92) = ( 0.4880952 0.0206196 0.6123724), wk = 0.0026042 k( 93) = ( 0.4821429 0.0309295 0.6123724), wk = 0.0026042 k( 94) = ( 0.4761905 0.0412393 0.6123724), wk = 0.0026042 k( 95) = ( 0.4702381 0.0515491 0.6123724), wk = 0.0026042 k( 96) = ( 0.4642857 0.0618590 0.6123724), wk = 0.0026042 k( 97) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0026042 k( 98) = ( 0.4523810 0.0824786 0.6123724), wk = 0.0026042 k( 99) = ( 0.4464286 0.0927884 0.6123724), wk = 0.0026042 k( 100) = ( 0.4404762 0.1030983 0.6123724), wk = 0.0026042 k( 101) = ( 0.4345238 0.1134081 0.6123724), wk = 0.0026042 k( 102) = ( 0.4285714 0.1237179 0.6123724), wk = 0.0026042 k( 103) = ( 0.4226190 0.1340277 0.6123724), wk = 0.0026042 k( 104) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0026042 k( 105) = ( 0.4107143 0.1546474 0.6123724), wk = 0.0026042 k( 106) = ( 0.4047619 0.1649572 0.6123724), wk = 0.0026042 k( 107) = ( 0.3988095 0.1752671 0.6123724), wk = 0.0026042 k( 108) = ( 0.3928571 0.1855769 0.6123724), wk = 0.0026042 k( 109) = ( 0.3869048 0.1958867 0.6123724), wk = 0.0026042 k( 110) = ( 0.3809524 0.2061965 0.6123724), wk = 0.0026042 k( 111) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0026042 k( 112) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0026042 k( 113) = ( 0.3688525 0.2129571 0.6023335), wk = 0.0026042 k( 114) = ( 0.3627049 0.2094078 0.5922947), wk = 0.0026042 k( 115) = ( 0.3565574 0.2058585 0.5822558), wk = 0.0026042 k( 116) = ( 0.3504098 0.2023092 0.5722169), wk = 0.0026042 k( 117) = ( 0.3442623 0.1987599 0.5621780), wk = 0.0026042 k( 118) = ( 0.3381148 0.1952106 0.5521391), wk = 0.0026042 k( 119) = ( 0.3319672 0.1916614 0.5421002), wk = 0.0026042 k( 120) = ( 0.3258197 0.1881121 0.5320613), wk = 0.0026042 k( 121) = ( 0.3196721 0.1845628 0.5220224), wk = 0.0026042 k( 122) = ( 0.3135246 0.1810135 0.5119835), wk = 0.0026042 k( 123) = ( 0.3073770 0.1774642 0.5019446), wk = 0.0026042 k( 124) = ( 0.3012295 0.1739149 0.4919057), wk = 0.0026042 k( 125) = ( 0.2950820 0.1703657 0.4818668), wk = 0.0026042 k( 126) = ( 0.2889344 0.1668164 0.4718279), wk = 0.0026042 k( 127) = ( 0.2827869 0.1632671 0.4617890), wk = 0.0026042 k( 128) = ( 0.2766393 0.1597178 0.4517502), wk = 0.0026042 k( 129) = ( 0.2704918 0.1561685 0.4417113), wk = 0.0026042 k( 130) = ( 0.2643443 0.1526192 0.4316724), wk = 0.0026042 k( 131) = ( 0.2581967 0.1490699 0.4216335), wk = 0.0026042 k( 132) = ( 0.2520492 0.1455207 0.4115946), wk = 0.0026042 k( 133) = ( 0.2459016 0.1419714 0.4015557), wk = 0.0026042 k( 134) = ( 0.2397541 0.1384221 0.3915168), wk = 0.0026042 k( 135) = ( 0.2336066 0.1348728 0.3814779), wk = 0.0026042 k( 136) = ( 0.2274590 0.1313235 0.3714390), wk = 0.0026042 k( 137) = ( 0.2213115 0.1277742 0.3614001), wk = 0.0026042 k( 138) = ( 0.2151639 0.1242250 0.3513612), wk = 0.0026042 k( 139) = ( 0.2090164 0.1206757 0.3413223), wk = 0.0026042 k( 140) = ( 0.2028688 0.1171264 0.3312834), wk = 0.0026042 k( 141) = ( 0.1967213 0.1135771 0.3212446), wk = 0.0026042 k( 142) = ( 0.1905738 0.1100278 0.3112057), wk = 0.0026042 k( 143) = ( 0.1844262 0.1064785 0.3011668), wk = 0.0026042 k( 144) = ( 0.1782787 0.1029292 0.2911279), wk = 0.0026042 k( 145) = ( 0.1721312 0.0993800 0.2810890), wk = 0.0026042 k( 146) = ( 0.1659836 0.0958307 0.2710501), wk = 0.0026042 k( 147) = ( 0.1598361 0.0922814 0.2610112), wk = 0.0026042 k( 148) = ( 0.1536885 0.0887321 0.2509723), wk = 0.0026042 k( 149) = ( 0.1475410 0.0851828 0.2409334), wk = 0.0026042 k( 150) = ( 0.1413934 0.0816335 0.2308945), wk = 0.0026042 k( 151) = ( 0.1352459 0.0780843 0.2208556), wk = 0.0026042 k( 152) = ( 0.1290984 0.0745350 0.2108167), wk = 0.0026042 k( 153) = ( 0.1229508 0.0709857 0.2007778), wk = 0.0026042 k( 154) = ( 0.1168033 0.0674364 0.1907390), wk = 0.0026042 k( 155) = ( 0.1106557 0.0638871 0.1807001), wk = 0.0026042 k( 156) = ( 0.1045082 0.0603378 0.1706612), wk = 0.0026042 k( 157) = ( 0.0983607 0.0567886 0.1606223), wk = 0.0026042 k( 158) = ( 0.0922131 0.0532393 0.1505834), wk = 0.0026042 k( 159) = ( 0.0860656 0.0496900 0.1405445), wk = 0.0026042 k( 160) = ( 0.0799180 0.0461407 0.1305056), wk = 0.0026042 k( 161) = ( 0.0737705 0.0425914 0.1204667), wk = 0.0026042 k( 162) = ( 0.0676230 0.0390421 0.1104278), wk = 0.0026042 k( 163) = ( 0.0614754 0.0354928 0.1003889), wk = 0.0026042 k( 164) = ( 0.0553279 0.0319436 0.0903500), wk = 0.0026042 k( 165) = ( 0.0491803 0.0283943 0.0803111), wk = 0.0026042 k( 166) = ( 0.0430328 0.0248450 0.0702722), wk = 0.0026042 k( 167) = ( 0.0368853 0.0212957 0.0602333), wk = 0.0026042 k( 168) = ( 0.0307377 0.0177464 0.0501945), wk = 0.0026042 k( 169) = ( 0.0245902 0.0141971 0.0401556), wk = 0.0026042 k( 170) = ( 0.0184426 0.0106479 0.0301167), wk = 0.0026042 k( 171) = ( 0.0122951 0.0070986 0.0200778), wk = 0.0026042 k( 172) = ( 0.0061475 0.0035493 0.0100389), wk = 0.0026042 k( 173) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 174) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 175) = ( 0.0100000 0.0057735 0.0040825), wk = 0.0026042 k( 176) = ( 0.0200000 0.0115470 0.0081650), wk = 0.0026042 k( 177) = ( 0.0300000 0.0173205 0.0122474), wk = 0.0026042 k( 178) = ( 0.0400000 0.0230940 0.0163299), wk = 0.0026042 k( 179) = ( 0.0500000 0.0288675 0.0204124), wk = 0.0026042 k( 180) = ( 0.0600000 0.0346410 0.0244949), wk = 0.0026042 k( 181) = ( 0.0700000 0.0404145 0.0285774), wk = 0.0026042 k( 182) = ( 0.0800000 0.0461880 0.0326599), wk = 0.0026042 k( 183) = ( 0.0900000 0.0519615 0.0367423), wk = 0.0026042 k( 184) = ( 0.1000000 0.0577350 0.0408248), wk = 0.0026042 k( 185) = ( 0.1100000 0.0635085 0.0449073), wk = 0.0026042 k( 186) = ( 0.1200000 0.0692820 0.0489898), wk = 0.0026042 k( 187) = ( 0.1300000 0.0750555 0.0530723), wk = 0.0026042 k( 188) = ( 0.1400000 0.0808290 0.0571548), wk = 0.0026042 k( 189) = ( 0.1500000 0.0866025 0.0612372), wk = 0.0026042 k( 190) = ( 0.1600000 0.0923760 0.0653197), wk = 0.0026042 k( 191) = ( 0.1700000 0.0981495 0.0694022), wk = 0.0026042 k( 192) = ( 0.1800000 0.1039230 0.0734847), wk = 0.0026042 k( 193) = ( 0.1900000 0.1096966 0.0775672), wk = 0.0026042 k( 194) = ( 0.2000000 0.1154701 0.0816497), wk = 0.0026042 k( 195) = ( 0.2100000 0.1212436 0.0857321), wk = 0.0026042 k( 196) = ( 0.2200000 0.1270171 0.0898146), wk = 0.0026042 k( 197) = ( 0.2300000 0.1327906 0.0938971), wk = 0.0026042 k( 198) = ( 0.2400000 0.1385641 0.0979796), wk = 0.0026042 k( 199) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0026042 k( 200) = ( 0.2600000 0.1501111 0.1061446), wk = 0.0026042 k( 201) = ( 0.2700000 0.1558846 0.1102270), wk = 0.0026042 k( 202) = ( 0.2800000 0.1616581 0.1143095), wk = 0.0026042 k( 203) = ( 0.2900000 0.1674316 0.1183920), wk = 0.0026042 k( 204) = ( 0.3000000 0.1732051 0.1224745), wk = 0.0026042 k( 205) = ( 0.3100000 0.1789786 0.1265570), wk = 0.0026042 k( 206) = ( 0.3200000 0.1847521 0.1306395), wk = 0.0026042 k( 207) = ( 0.3300000 0.1905256 0.1347219), wk = 0.0026042 k( 208) = ( 0.3400000 0.1962991 0.1388044), wk = 0.0026042 k( 209) = ( 0.3500000 0.2020726 0.1428869), wk = 0.0026042 k( 210) = ( 0.3600000 0.2078461 0.1469694), wk = 0.0026042 k( 211) = ( 0.3700000 0.2136196 0.1510519), wk = 0.0026042 k( 212) = ( 0.3800000 0.2193931 0.1551344), wk = 0.0026042 k( 213) = ( 0.3900000 0.2251666 0.1592168), wk = 0.0026042 k( 214) = ( 0.4000000 0.2309401 0.1632993), wk = 0.0026042 k( 215) = ( 0.4100000 0.2367136 0.1673818), wk = 0.0026042 k( 216) = ( 0.4200000 0.2424871 0.1714643), wk = 0.0026042 k( 217) = ( 0.4300000 0.2482606 0.1755468), wk = 0.0026042 k( 218) = ( 0.4400000 0.2540341 0.1796292), wk = 0.0026042 k( 219) = ( 0.4500000 0.2598076 0.1837117), wk = 0.0026042 k( 220) = ( 0.4600000 0.2655811 0.1877942), wk = 0.0026042 k( 221) = ( 0.4700000 0.2713546 0.1918767), wk = 0.0026042 k( 222) = ( 0.4800000 0.2771281 0.1959592), wk = 0.0026042 k( 223) = ( 0.4900000 0.2829016 0.2000417), wk = 0.0026042 k( 224) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026042 k( 225) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026042 k( 226) = ( 0.5034722 0.2786517 0.2097943), wk = 0.0026042 k( 227) = ( 0.5069444 0.2686283 0.2154644), wk = 0.0026042 k( 228) = ( 0.5104167 0.2586048 0.2211345), wk = 0.0026042 k( 229) = ( 0.5138889 0.2485814 0.2268046), wk = 0.0026042 k( 230) = ( 0.5173611 0.2385579 0.2324747), wk = 0.0026042 k( 231) = ( 0.5208333 0.2285345 0.2381448), wk = 0.0026042 k( 232) = ( 0.5243056 0.2185110 0.2438150), wk = 0.0026042 k( 233) = ( 0.5277778 0.2084876 0.2494851), wk = 0.0026042 k( 234) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0026042 k( 235) = ( 0.5347222 0.1884407 0.2608253), wk = 0.0026042 k( 236) = ( 0.5381944 0.1784173 0.2664954), wk = 0.0026042 k( 237) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0026042 k( 238) = ( 0.5451389 0.1583704 0.2778356), wk = 0.0026042 k( 239) = ( 0.5486111 0.1483469 0.2835058), wk = 0.0026042 k( 240) = ( 0.5520833 0.1383235 0.2891759), wk = 0.0026042 k( 241) = ( 0.5555556 0.1283001 0.2948460), wk = 0.0026042 k( 242) = ( 0.5590278 0.1182766 0.3005161), wk = 0.0026042 k( 243) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0026042 k( 244) = ( 0.5659722 0.0982297 0.3118563), wk = 0.0026042 k( 245) = ( 0.5694444 0.0882063 0.3175264), wk = 0.0026042 k( 246) = ( 0.5729167 0.0781829 0.3231966), wk = 0.0026042 k( 247) = ( 0.5763889 0.0681594 0.3288667), wk = 0.0026042 k( 248) = ( 0.5798611 0.0581360 0.3345368), wk = 0.0026042 k( 249) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0026042 k( 250) = ( 0.5868056 0.0380891 0.3458770), wk = 0.0026042 k( 251) = ( 0.5902778 0.0280656 0.3515471), wk = 0.0026042 k( 252) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0026042 k( 253) = ( 0.5972222 0.0080188 0.3628874), wk = 0.0026042 k( 254) = ( 0.6006944 -0.0020047 0.3685575), wk = 0.0026042 k( 255) = ( 0.6041667 -0.0120281 0.3742276), wk = 0.0026042 k( 256) = ( 0.6076389 -0.0220516 0.3798977), wk = 0.0026042 k( 257) = ( 0.6111111 -0.0320750 0.3855678), wk = 0.0026042 k( 258) = ( 0.6145833 -0.0420985 0.3912379), wk = 0.0026042 k( 259) = ( 0.6180556 -0.0521219 0.3969081), wk = 0.0026042 k( 260) = ( 0.6215278 -0.0621453 0.4025782), wk = 0.0026042 k( 261) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0026042 k( 262) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0026042 k( 263) = ( 0.6190476 -0.0687322 0.4179685), wk = 0.0026042 k( 264) = ( 0.6130952 -0.0652956 0.4276887), wk = 0.0026042 k( 265) = ( 0.6071429 -0.0618590 0.4374089), wk = 0.0026042 k( 266) = ( 0.6011905 -0.0584224 0.4471291), wk = 0.0026042 k( 267) = ( 0.5952381 -0.0549857 0.4568493), wk = 0.0026042 k( 268) = ( 0.5892857 -0.0515491 0.4665695), wk = 0.0026042 k( 269) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0026042 k( 270) = ( 0.5773810 -0.0446759 0.4860099), wk = 0.0026042 k( 271) = ( 0.5714286 -0.0412393 0.4957301), wk = 0.0026042 k( 272) = ( 0.5654762 -0.0378027 0.5054503), wk = 0.0026042 k( 273) = ( 0.5595238 -0.0343661 0.5151705), wk = 0.0026042 k( 274) = ( 0.5535714 -0.0309295 0.5248907), wk = 0.0026042 k( 275) = ( 0.5476190 -0.0274929 0.5346109), wk = 0.0026042 k( 276) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0026042 k( 277) = ( 0.5357143 -0.0206197 0.5540512), wk = 0.0026042 k( 278) = ( 0.5297619 -0.0171830 0.5637715), wk = 0.0026042 k( 279) = ( 0.5238095 -0.0137464 0.5734917), wk = 0.0026042 k( 280) = ( 0.5178571 -0.0103098 0.5832118), wk = 0.0026042 k( 281) = ( 0.5119048 -0.0068732 0.5929320), wk = 0.0026042 k( 282) = ( 0.5059524 -0.0034366 0.6026522), wk = 0.0026042 k( 283) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0026042 k( 284) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0026042 k( 285) = ( 0.5000000 0.0070409 0.6024152), wk = 0.0026042 k( 286) = ( 0.5000000 0.0140817 0.5924579), wk = 0.0026042 k( 287) = ( 0.5000000 0.0211226 0.5825006), wk = 0.0026042 k( 288) = ( 0.5000000 0.0281634 0.5725433), wk = 0.0026042 k( 289) = ( 0.5000000 0.0352043 0.5625861), wk = 0.0026042 k( 290) = ( 0.5000000 0.0422451 0.5526288), wk = 0.0026042 k( 291) = ( 0.5000000 0.0492860 0.5426715), wk = 0.0026042 k( 292) = ( 0.5000000 0.0563269 0.5327142), wk = 0.0026042 k( 293) = ( 0.5000000 0.0633677 0.5227570), wk = 0.0026042 k( 294) = ( 0.5000000 0.0704086 0.5127997), wk = 0.0026042 k( 295) = ( 0.5000000 0.0774494 0.5028424), wk = 0.0026042 k( 296) = ( 0.5000000 0.0844903 0.4928851), wk = 0.0026042 k( 297) = ( 0.5000000 0.0915311 0.4829279), wk = 0.0026042 k( 298) = ( 0.5000000 0.0985720 0.4729706), wk = 0.0026042 k( 299) = ( 0.5000000 0.1056128 0.4630133), wk = 0.0026042 k( 300) = ( 0.5000000 0.1126537 0.4530560), wk = 0.0026042 k( 301) = ( 0.5000000 0.1196946 0.4430987), wk = 0.0026042 k( 302) = ( 0.5000000 0.1267354 0.4331415), wk = 0.0026042 k( 303) = ( 0.5000000 0.1337763 0.4231842), wk = 0.0026042 k( 304) = ( 0.5000000 0.1408171 0.4132269), wk = 0.0026042 k( 305) = ( 0.5000000 0.1478580 0.4032697), wk = 0.0026042 k( 306) = ( 0.5000000 0.1548989 0.3933124), wk = 0.0026042 k( 307) = ( 0.5000000 0.1619397 0.3833551), wk = 0.0026042 k( 308) = ( 0.5000000 0.1689806 0.3733978), wk = 0.0026042 k( 309) = ( 0.5000000 0.1760214 0.3634406), wk = 0.0026042 k( 310) = ( 0.5000000 0.1830623 0.3534833), wk = 0.0026042 k( 311) = ( 0.5000000 0.1901031 0.3435260), wk = 0.0026042 k( 312) = ( 0.5000000 0.1971440 0.3335687), wk = 0.0026042 k( 313) = ( 0.5000000 0.2041849 0.3236114), wk = 0.0026042 k( 314) = ( 0.5000000 0.2112257 0.3136542), wk = 0.0026042 k( 315) = ( 0.5000000 0.2182666 0.3036969), wk = 0.0026042 k( 316) = ( 0.5000000 0.2253074 0.2937396), wk = 0.0026042 k( 317) = ( 0.5000000 0.2323483 0.2837824), wk = 0.0026042 k( 318) = ( 0.5000000 0.2393891 0.2738251), wk = 0.0026042 k( 319) = ( 0.5000000 0.2464300 0.2638678), wk = 0.0026042 k( 320) = ( 0.5000000 0.2534709 0.2539105), wk = 0.0026042 k( 321) = ( 0.5000000 0.2605117 0.2439532), wk = 0.0026042 k( 322) = ( 0.5000000 0.2675526 0.2339960), wk = 0.0026042 k( 323) = ( 0.5000000 0.2745934 0.2240387), wk = 0.0026042 k( 324) = ( 0.5000000 0.2816343 0.2140814), wk = 0.0026042 k( 325) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026042 k( 326) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026042 k( 327) = ( 0.4965278 0.2866704 0.2154644), wk = 0.0026042 k( 328) = ( 0.4930556 0.2846658 0.2268046), wk = 0.0026042 k( 329) = ( 0.4895833 0.2826611 0.2381448), wk = 0.0026042 k( 330) = ( 0.4861111 0.2806564 0.2494851), wk = 0.0026042 k( 331) = ( 0.4826389 0.2786517 0.2608253), wk = 0.0026042 k( 332) = ( 0.4791667 0.2766470 0.2721655), wk = 0.0026042 k( 333) = ( 0.4756944 0.2746423 0.2835058), wk = 0.0026042 k( 334) = ( 0.4722222 0.2726376 0.2948460), wk = 0.0026042 k( 335) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0026042 k( 336) = ( 0.4652778 0.2686283 0.3175264), wk = 0.0026042 k( 337) = ( 0.4618056 0.2666236 0.3288667), wk = 0.0026042 k( 338) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0026042 k( 339) = ( 0.4548611 0.2626142 0.3515471), wk = 0.0026042 k( 340) = ( 0.4513889 0.2606095 0.3628874), wk = 0.0026042 k( 341) = ( 0.4479167 0.2586048 0.3742276), wk = 0.0026042 k( 342) = ( 0.4444444 0.2566001 0.3855678), wk = 0.0026042 k( 343) = ( 0.4409722 0.2545954 0.3969081), wk = 0.0026042 k( 344) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0026042 k( 345) = ( 0.4340278 0.2505861 0.4195885), wk = 0.0026042 k( 346) = ( 0.4305556 0.2485814 0.4309287), wk = 0.0026042 k( 347) = ( 0.4270833 0.2465767 0.4422690), wk = 0.0026042 k( 348) = ( 0.4236111 0.2445720 0.4536092), wk = 0.0026042 k( 349) = ( 0.4201389 0.2425673 0.4649494), wk = 0.0026042 k( 350) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0026042 k( 351) = ( 0.4131944 0.2385579 0.4876299), wk = 0.0026042 k( 352) = ( 0.4097222 0.2365532 0.4989701), wk = 0.0026042 k( 353) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0026042 k( 354) = ( 0.4027778 0.2325439 0.5216506), wk = 0.0026042 k( 355) = ( 0.3993056 0.2305392 0.5329908), wk = 0.0026042 k( 356) = ( 0.3958333 0.2285345 0.5443311), wk = 0.0026042 k( 357) = ( 0.3923611 0.2265298 0.5556713), wk = 0.0026042 k( 358) = ( 0.3888889 0.2245251 0.5670115), wk = 0.0026042 k( 359) = ( 0.3854167 0.2225204 0.5783517), wk = 0.0026042 k( 360) = ( 0.3819444 0.2205157 0.5896920), wk = 0.0026042 k( 361) = ( 0.3784722 0.2185110 0.6010322), wk = 0.0026042 k( 362) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0026042 k( 363) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0026042 k( 364) = ( 0.6190476 -0.0824786 0.4082483), wk = 0.0026042 k( 365) = ( 0.6130952 -0.0927884 0.4082483), wk = 0.0026042 k( 366) = ( 0.6071429 -0.1030983 0.4082483), wk = 0.0026042 k( 367) = ( 0.6011905 -0.1134081 0.4082483), wk = 0.0026042 k( 368) = ( 0.5952381 -0.1237179 0.4082483), wk = 0.0026042 k( 369) = ( 0.5892857 -0.1340277 0.4082483), wk = 0.0026042 k( 370) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0026042 k( 371) = ( 0.5773810 -0.1546474 0.4082483), wk = 0.0026042 k( 372) = ( 0.5714286 -0.1649572 0.4082483), wk = 0.0026042 k( 373) = ( 0.5654762 -0.1752670 0.4082483), wk = 0.0026042 k( 374) = ( 0.5595238 -0.1855769 0.4082483), wk = 0.0026042 k( 375) = ( 0.5535714 -0.1958867 0.4082483), wk = 0.0026042 k( 376) = ( 0.5476190 -0.2061965 0.4082483), wk = 0.0026042 k( 377) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0026042 k( 378) = ( 0.5357143 -0.2268162 0.4082483), wk = 0.0026042 k( 379) = ( 0.5297619 -0.2371260 0.4082483), wk = 0.0026042 k( 380) = ( 0.5238095 -0.2474358 0.4082483), wk = 0.0026042 k( 381) = ( 0.5178571 -0.2577456 0.4082483), wk = 0.0026042 k( 382) = ( 0.5119048 -0.2680555 0.4082483), wk = 0.0026042 k( 383) = ( 0.5059524 -0.2783653 0.4082483), wk = 0.0026042 k( 384) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0026042 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 2) = ( 0.0086207 0.0000000 0.0086207), wk = 0.0026042 k( 3) = ( 0.0172414 0.0000000 0.0172414), wk = 0.0026042 k( 4) = ( 0.0258621 0.0000000 0.0258621), wk = 0.0026042 k( 5) = ( 0.0344828 0.0000000 0.0344828), wk = 0.0026042 k( 6) = ( 0.0431035 0.0000000 0.0431035), wk = 0.0026042 k( 7) = ( 0.0517241 0.0000000 0.0517241), wk = 0.0026042 k( 8) = ( 0.0603448 0.0000000 0.0603448), wk = 0.0026042 k( 9) = ( 0.0689655 0.0000000 0.0689655), wk = 0.0026042 k( 10) = ( 0.0775862 0.0000000 0.0775862), wk = 0.0026042 k( 11) = ( 0.0862069 0.0000000 0.0862069), wk = 0.0026042 k( 12) = ( 0.0948276 0.0000000 0.0948276), wk = 0.0026042 k( 13) = ( 0.1034483 0.0000000 0.1034483), wk = 0.0026042 k( 14) = ( 0.1120690 0.0000000 0.1120690), wk = 0.0026042 k( 15) = ( 0.1206897 0.0000000 0.1206897), wk = 0.0026042 k( 16) = ( 0.1293103 0.0000000 0.1293103), wk = 0.0026042 k( 17) = ( 0.1379310 0.0000000 0.1379310), wk = 0.0026042 k( 18) = ( 0.1465517 0.0000000 0.1465517), wk = 0.0026042 k( 19) = ( 0.1551724 0.0000000 0.1551724), wk = 0.0026042 k( 20) = ( 0.1637931 0.0000000 0.1637931), wk = 0.0026042 k( 21) = ( 0.1724138 0.0000000 0.1724138), wk = 0.0026042 k( 22) = ( 0.1810345 0.0000000 0.1810345), wk = 0.0026042 k( 23) = ( 0.1896552 0.0000000 0.1896552), wk = 0.0026042 k( 24) = ( 0.1982759 0.0000000 0.1982759), wk = 0.0026042 k( 25) = ( 0.2068966 0.0000000 0.2068966), wk = 0.0026042 k( 26) = ( 0.2155172 0.0000000 0.2155172), wk = 0.0026042 k( 27) = ( 0.2241379 0.0000000 0.2241379), wk = 0.0026042 k( 28) = ( 0.2327586 0.0000000 0.2327586), wk = 0.0026042 k( 29) = ( 0.2413793 0.0000000 0.2413793), wk = 0.0026042 k( 30) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0026042 k( 31) = ( 0.2586207 0.0000000 0.2586207), wk = 0.0026042 k( 32) = ( 0.2672414 0.0000000 0.2672414), wk = 0.0026042 k( 33) = ( 0.2758621 0.0000000 0.2758621), wk = 0.0026042 k( 34) = ( 0.2844828 0.0000000 0.2844828), wk = 0.0026042 k( 35) = ( 0.2931034 0.0000000 0.2931034), wk = 0.0026042 k( 36) = ( 0.3017241 0.0000000 0.3017241), wk = 0.0026042 k( 37) = ( 0.3103448 0.0000000 0.3103448), wk = 0.0026042 k( 38) = ( 0.3189655 0.0000000 0.3189655), wk = 0.0026042 k( 39) = ( 0.3275862 0.0000000 0.3275862), wk = 0.0026042 k( 40) = ( 0.3362069 0.0000000 0.3362069), wk = 0.0026042 k( 41) = ( 0.3448276 0.0000000 0.3448276), wk = 0.0026042 k( 42) = ( 0.3534483 0.0000000 0.3534483), wk = 0.0026042 k( 43) = ( 0.3620690 0.0000000 0.3620690), wk = 0.0026042 k( 44) = ( 0.3706897 0.0000000 0.3706897), wk = 0.0026042 k( 45) = ( 0.3793103 0.0000000 0.3793103), wk = 0.0026042 k( 46) = ( 0.3879310 0.0000000 0.3879310), wk = 0.0026042 k( 47) = ( 0.3965517 0.0000000 0.3965517), wk = 0.0026042 k( 48) = ( 0.4051724 0.0000000 0.4051724), wk = 0.0026042 k( 49) = ( 0.4137931 0.0000000 0.4137931), wk = 0.0026042 k( 50) = ( 0.4224138 0.0000000 0.4224138), wk = 0.0026042 k( 51) = ( 0.4310345 0.0000000 0.4310345), wk = 0.0026042 k( 52) = ( 0.4396552 0.0000000 0.4396552), wk = 0.0026042 k( 53) = ( 0.4482759 0.0000000 0.4482759), wk = 0.0026042 k( 54) = ( 0.4568966 0.0000000 0.4568966), wk = 0.0026042 k( 55) = ( 0.4655172 0.0000000 0.4655172), wk = 0.0026042 k( 56) = ( 0.4741379 0.0000000 0.4741379), wk = 0.0026042 k( 57) = ( 0.4827586 0.0000000 0.4827586), wk = 0.0026042 k( 58) = ( 0.4913793 0.0000000 0.4913793), wk = 0.0026042 k( 59) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0026042 k( 60) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0026042 k( 61) = ( 0.5000000 0.0086207 0.5086207), wk = 0.0026042 k( 62) = ( 0.5000000 0.0172414 0.5172414), wk = 0.0026042 k( 63) = ( 0.5000000 0.0258621 0.5258621), wk = 0.0026042 k( 64) = ( 0.5000000 0.0344828 0.5344828), wk = 0.0026042 k( 65) = ( 0.5000000 0.0431035 0.5431035), wk = 0.0026042 k( 66) = ( 0.5000000 0.0517241 0.5517241), wk = 0.0026042 k( 67) = ( 0.5000000 0.0603448 0.5603448), wk = 0.0026042 k( 68) = ( 0.5000000 0.0689655 0.5689655), wk = 0.0026042 k( 69) = ( 0.5000000 0.0775862 0.5775862), wk = 0.0026042 k( 70) = ( 0.5000000 0.0862069 0.5862069), wk = 0.0026042 k( 71) = ( 0.5000000 0.0948276 0.5948276), wk = 0.0026042 k( 72) = ( 0.5000000 0.1034483 0.6034483), wk = 0.0026042 k( 73) = ( 0.5000000 0.1120690 0.6120690), wk = 0.0026042 k( 74) = ( 0.5000000 0.1206897 0.6206897), wk = 0.0026042 k( 75) = ( 0.5000000 0.1293103 0.6293103), wk = 0.0026042 k( 76) = ( 0.5000000 0.1379310 0.6379310), wk = 0.0026042 k( 77) = ( 0.5000000 0.1465517 0.6465517), wk = 0.0026042 k( 78) = ( 0.5000000 0.1551724 0.6551724), wk = 0.0026042 k( 79) = ( 0.5000000 0.1637931 0.6637931), wk = 0.0026042 k( 80) = ( 0.5000000 0.1724138 0.6724138), wk = 0.0026042 k( 81) = ( 0.5000000 0.1810345 0.6810345), wk = 0.0026042 k( 82) = ( 0.5000000 0.1896552 0.6896552), wk = 0.0026042 k( 83) = ( 0.5000000 0.1982759 0.6982759), wk = 0.0026042 k( 84) = ( 0.5000000 0.2068966 0.7068965), wk = 0.0026042 k( 85) = ( 0.5000000 0.2155172 0.7155172), wk = 0.0026042 k( 86) = ( 0.5000000 0.2241379 0.7241379), wk = 0.0026042 k( 87) = ( 0.5000000 0.2327586 0.7327586), wk = 0.0026042 k( 88) = ( 0.5000000 0.2413793 0.7413793), wk = 0.0026042 k( 89) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026042 k( 90) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026042 k( 91) = ( 0.4940476 0.2559524 0.7500000), wk = 0.0026042 k( 92) = ( 0.4880952 0.2619048 0.7500000), wk = 0.0026042 k( 93) = ( 0.4821429 0.2678571 0.7500000), wk = 0.0026042 k( 94) = ( 0.4761905 0.2738095 0.7500000), wk = 0.0026042 k( 95) = ( 0.4702381 0.2797619 0.7500000), wk = 0.0026042 k( 96) = ( 0.4642857 0.2857143 0.7500000), wk = 0.0026042 k( 97) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0026042 k( 98) = ( 0.4523810 0.2976190 0.7500000), wk = 0.0026042 k( 99) = ( 0.4464286 0.3035714 0.7500000), wk = 0.0026042 k( 100) = ( 0.4404762 0.3095238 0.7500000), wk = 0.0026042 k( 101) = ( 0.4345238 0.3154762 0.7500000), wk = 0.0026042 k( 102) = ( 0.4285714 0.3214286 0.7500000), wk = 0.0026042 k( 103) = ( 0.4226190 0.3273810 0.7500000), wk = 0.0026042 k( 104) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0026042 k( 105) = ( 0.4107143 0.3392857 0.7500000), wk = 0.0026042 k( 106) = ( 0.4047619 0.3452381 0.7500000), wk = 0.0026042 k( 107) = ( 0.3988095 0.3511905 0.7500000), wk = 0.0026042 k( 108) = ( 0.3928571 0.3571429 0.7500000), wk = 0.0026042 k( 109) = ( 0.3869048 0.3630952 0.7500000), wk = 0.0026042 k( 110) = ( 0.3809524 0.3690476 0.7500000), wk = 0.0026042 k( 111) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0026042 k( 112) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0026042 k( 113) = ( 0.3688525 0.3688525 0.7377049), wk = 0.0026042 k( 114) = ( 0.3627049 0.3627049 0.7254098), wk = 0.0026042 k( 115) = ( 0.3565574 0.3565574 0.7131148), wk = 0.0026042 k( 116) = ( 0.3504098 0.3504098 0.7008197), wk = 0.0026042 k( 117) = ( 0.3442623 0.3442623 0.6885246), wk = 0.0026042 k( 118) = ( 0.3381148 0.3381148 0.6762295), wk = 0.0026042 k( 119) = ( 0.3319672 0.3319672 0.6639344), wk = 0.0026042 k( 120) = ( 0.3258197 0.3258197 0.6516393), wk = 0.0026042 k( 121) = ( 0.3196721 0.3196721 0.6393443), wk = 0.0026042 k( 122) = ( 0.3135246 0.3135246 0.6270492), wk = 0.0026042 k( 123) = ( 0.3073770 0.3073771 0.6147541), wk = 0.0026042 k( 124) = ( 0.3012295 0.3012295 0.6024590), wk = 0.0026042 k( 125) = ( 0.2950820 0.2950820 0.5901639), wk = 0.0026042 k( 126) = ( 0.2889344 0.2889344 0.5778688), wk = 0.0026042 k( 127) = ( 0.2827869 0.2827869 0.5655738), wk = 0.0026042 k( 128) = ( 0.2766393 0.2766393 0.5532787), wk = 0.0026042 k( 129) = ( 0.2704918 0.2704918 0.5409836), wk = 0.0026042 k( 130) = ( 0.2643443 0.2643443 0.5286885), wk = 0.0026042 k( 131) = ( 0.2581967 0.2581967 0.5163934), wk = 0.0026042 k( 132) = ( 0.2520492 0.2520492 0.5040984), wk = 0.0026042 k( 133) = ( 0.2459016 0.2459016 0.4918033), wk = 0.0026042 k( 134) = ( 0.2397541 0.2397541 0.4795082), wk = 0.0026042 k( 135) = ( 0.2336066 0.2336066 0.4672131), wk = 0.0026042 k( 136) = ( 0.2274590 0.2274590 0.4549180), wk = 0.0026042 k( 137) = ( 0.2213115 0.2213115 0.4426230), wk = 0.0026042 k( 138) = ( 0.2151639 0.2151639 0.4303279), wk = 0.0026042 k( 139) = ( 0.2090164 0.2090164 0.4180328), wk = 0.0026042 k( 140) = ( 0.2028688 0.2028688 0.4057377), wk = 0.0026042 k( 141) = ( 0.1967213 0.1967213 0.3934426), wk = 0.0026042 k( 142) = ( 0.1905738 0.1905738 0.3811475), wk = 0.0026042 k( 143) = ( 0.1844262 0.1844262 0.3688525), wk = 0.0026042 k( 144) = ( 0.1782787 0.1782787 0.3565574), wk = 0.0026042 k( 145) = ( 0.1721312 0.1721312 0.3442623), wk = 0.0026042 k( 146) = ( 0.1659836 0.1659836 0.3319672), wk = 0.0026042 k( 147) = ( 0.1598361 0.1598361 0.3196721), wk = 0.0026042 k( 148) = ( 0.1536885 0.1536885 0.3073770), wk = 0.0026042 k( 149) = ( 0.1475410 0.1475410 0.2950820), wk = 0.0026042 k( 150) = ( 0.1413934 0.1413934 0.2827869), wk = 0.0026042 k( 151) = ( 0.1352459 0.1352459 0.2704918), wk = 0.0026042 k( 152) = ( 0.1290984 0.1290984 0.2581967), wk = 0.0026042 k( 153) = ( 0.1229508 0.1229508 0.2459016), wk = 0.0026042 k( 154) = ( 0.1168033 0.1168033 0.2336066), wk = 0.0026042 k( 155) = ( 0.1106557 0.1106557 0.2213115), wk = 0.0026042 k( 156) = ( 0.1045082 0.1045082 0.2090164), wk = 0.0026042 k( 157) = ( 0.0983607 0.0983607 0.1967213), wk = 0.0026042 k( 158) = ( 0.0922131 0.0922131 0.1844262), wk = 0.0026042 k( 159) = ( 0.0860656 0.0860656 0.1721312), wk = 0.0026042 k( 160) = ( 0.0799180 0.0799180 0.1598361), wk = 0.0026042 k( 161) = ( 0.0737705 0.0737705 0.1475410), wk = 0.0026042 k( 162) = ( 0.0676230 0.0676230 0.1352459), wk = 0.0026042 k( 163) = ( 0.0614754 0.0614754 0.1229508), wk = 0.0026042 k( 164) = ( 0.0553279 0.0553279 0.1106557), wk = 0.0026042 k( 165) = ( 0.0491803 0.0491803 0.0983607), wk = 0.0026042 k( 166) = ( 0.0430328 0.0430328 0.0860656), wk = 0.0026042 k( 167) = ( 0.0368853 0.0368853 0.0737705), wk = 0.0026042 k( 168) = ( 0.0307377 0.0307377 0.0614754), wk = 0.0026042 k( 169) = ( 0.0245902 0.0245902 0.0491803), wk = 0.0026042 k( 170) = ( 0.0184426 0.0184426 0.0368853), wk = 0.0026042 k( 171) = ( 0.0122951 0.0122951 0.0245902), wk = 0.0026042 k( 172) = ( 0.0061475 0.0061475 0.0122951), wk = 0.0026042 k( 173) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 174) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 175) = ( 0.0100000 0.0100000 0.0100000), wk = 0.0026042 k( 176) = ( 0.0200000 0.0200000 0.0200000), wk = 0.0026042 k( 177) = ( 0.0300000 0.0300000 0.0300000), wk = 0.0026042 k( 178) = ( 0.0400000 0.0400000 0.0400000), wk = 0.0026042 k( 179) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0026042 k( 180) = ( 0.0600000 0.0600000 0.0600000), wk = 0.0026042 k( 181) = ( 0.0700000 0.0700000 0.0700000), wk = 0.0026042 k( 182) = ( 0.0800000 0.0800000 0.0800000), wk = 0.0026042 k( 183) = ( 0.0900000 0.0900000 0.0900000), wk = 0.0026042 k( 184) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0026042 k( 185) = ( 0.1100000 0.1100000 0.1100000), wk = 0.0026042 k( 186) = ( 0.1200000 0.1200000 0.1200000), wk = 0.0026042 k( 187) = ( 0.1300000 0.1300000 0.1300000), wk = 0.0026042 k( 188) = ( 0.1400000 0.1400000 0.1400000), wk = 0.0026042 k( 189) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0026042 k( 190) = ( 0.1600000 0.1600000 0.1600000), wk = 0.0026042 k( 191) = ( 0.1700000 0.1700000 0.1700000), wk = 0.0026042 k( 192) = ( 0.1800000 0.1800000 0.1800000), wk = 0.0026042 k( 193) = ( 0.1900000 0.1900000 0.1900000), wk = 0.0026042 k( 194) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0026042 k( 195) = ( 0.2100000 0.2100000 0.2100000), wk = 0.0026042 k( 196) = ( 0.2200000 0.2200000 0.2200000), wk = 0.0026042 k( 197) = ( 0.2300000 0.2300000 0.2300000), wk = 0.0026042 k( 198) = ( 0.2400000 0.2400000 0.2400000), wk = 0.0026042 k( 199) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0026042 k( 200) = ( 0.2600000 0.2600000 0.2600000), wk = 0.0026042 k( 201) = ( 0.2700000 0.2700000 0.2700000), wk = 0.0026042 k( 202) = ( 0.2800000 0.2800000 0.2800000), wk = 0.0026042 k( 203) = ( 0.2900000 0.2900000 0.2900000), wk = 0.0026042 k( 204) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0026042 k( 205) = ( 0.3100000 0.3100000 0.3100000), wk = 0.0026042 k( 206) = ( 0.3200000 0.3200000 0.3200000), wk = 0.0026042 k( 207) = ( 0.3300000 0.3300000 0.3300000), wk = 0.0026042 k( 208) = ( 0.3400000 0.3400000 0.3400000), wk = 0.0026042 k( 209) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0026042 k( 210) = ( 0.3600000 0.3600000 0.3600000), wk = 0.0026042 k( 211) = ( 0.3700000 0.3700000 0.3700000), wk = 0.0026042 k( 212) = ( 0.3800000 0.3800000 0.3800000), wk = 0.0026042 k( 213) = ( 0.3900000 0.3900000 0.3900000), wk = 0.0026042 k( 214) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0026042 k( 215) = ( 0.4100000 0.4100000 0.4100000), wk = 0.0026042 k( 216) = ( 0.4200000 0.4200000 0.4200000), wk = 0.0026042 k( 217) = ( 0.4300000 0.4300000 0.4300000), wk = 0.0026042 k( 218) = ( 0.4400000 0.4400000 0.4400000), wk = 0.0026042 k( 219) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0026042 k( 220) = ( 0.4600000 0.4600000 0.4600000), wk = 0.0026042 k( 221) = ( 0.4700000 0.4700000 0.4700000), wk = 0.0026042 k( 222) = ( 0.4800000 0.4800000 0.4800000), wk = 0.0026042 k( 223) = ( 0.4900000 0.4900000 0.4900000), wk = 0.0026042 k( 224) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026042 k( 225) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026042 k( 226) = ( 0.5034722 0.4930556 0.5034722), wk = 0.0026042 k( 227) = ( 0.5069444 0.4861111 0.5069444), wk = 0.0026042 k( 228) = ( 0.5104167 0.4791667 0.5104167), wk = 0.0026042 k( 229) = ( 0.5138889 0.4722222 0.5138889), wk = 0.0026042 k( 230) = ( 0.5173611 0.4652778 0.5173611), wk = 0.0026042 k( 231) = ( 0.5208333 0.4583333 0.5208333), wk = 0.0026042 k( 232) = ( 0.5243056 0.4513889 0.5243056), wk = 0.0026042 k( 233) = ( 0.5277778 0.4444444 0.5277778), wk = 0.0026042 k( 234) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0026042 k( 235) = ( 0.5347222 0.4305556 0.5347222), wk = 0.0026042 k( 236) = ( 0.5381944 0.4236111 0.5381944), wk = 0.0026042 k( 237) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0026042 k( 238) = ( 0.5451389 0.4097222 0.5451389), wk = 0.0026042 k( 239) = ( 0.5486111 0.4027778 0.5486111), wk = 0.0026042 k( 240) = ( 0.5520833 0.3958333 0.5520833), wk = 0.0026042 k( 241) = ( 0.5555556 0.3888889 0.5555556), wk = 0.0026042 k( 242) = ( 0.5590278 0.3819444 0.5590278), wk = 0.0026042 k( 243) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0026042 k( 244) = ( 0.5659722 0.3680556 0.5659722), wk = 0.0026042 k( 245) = ( 0.5694444 0.3611111 0.5694444), wk = 0.0026042 k( 246) = ( 0.5729167 0.3541667 0.5729167), wk = 0.0026042 k( 247) = ( 0.5763889 0.3472222 0.5763889), wk = 0.0026042 k( 248) = ( 0.5798611 0.3402778 0.5798611), wk = 0.0026042 k( 249) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0026042 k( 250) = ( 0.5868056 0.3263889 0.5868056), wk = 0.0026042 k( 251) = ( 0.5902778 0.3194444 0.5902778), wk = 0.0026042 k( 252) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0026042 k( 253) = ( 0.5972222 0.3055556 0.5972222), wk = 0.0026042 k( 254) = ( 0.6006944 0.2986111 0.6006944), wk = 0.0026042 k( 255) = ( 0.6041667 0.2916667 0.6041667), wk = 0.0026042 k( 256) = ( 0.6076389 0.2847222 0.6076389), wk = 0.0026042 k( 257) = ( 0.6111111 0.2777778 0.6111111), wk = 0.0026042 k( 258) = ( 0.6145833 0.2708333 0.6145833), wk = 0.0026042 k( 259) = ( 0.6180556 0.2638889 0.6180556), wk = 0.0026042 k( 260) = ( 0.6215278 0.2569444 0.6215278), wk = 0.0026042 k( 261) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0026042 k( 262) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0026042 k( 263) = ( 0.6190476 0.2500000 0.6309524), wk = 0.0026042 k( 264) = ( 0.6130952 0.2500000 0.6369048), wk = 0.0026042 k( 265) = ( 0.6071429 0.2500000 0.6428571), wk = 0.0026042 k( 266) = ( 0.6011905 0.2500000 0.6488095), wk = 0.0026042 k( 267) = ( 0.5952381 0.2500000 0.6547619), wk = 0.0026042 k( 268) = ( 0.5892857 0.2500000 0.6607143), wk = 0.0026042 k( 269) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0026042 k( 270) = ( 0.5773810 0.2500000 0.6726190), wk = 0.0026042 k( 271) = ( 0.5714286 0.2500000 0.6785714), wk = 0.0026042 k( 272) = ( 0.5654762 0.2500000 0.6845238), wk = 0.0026042 k( 273) = ( 0.5595238 0.2500000 0.6904762), wk = 0.0026042 k( 274) = ( 0.5535714 0.2500000 0.6964286), wk = 0.0026042 k( 275) = ( 0.5476190 0.2500000 0.7023810), wk = 0.0026042 k( 276) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0026042 k( 277) = ( 0.5357143 0.2500000 0.7142857), wk = 0.0026042 k( 278) = ( 0.5297619 0.2500000 0.7202381), wk = 0.0026042 k( 279) = ( 0.5238095 0.2500000 0.7261905), wk = 0.0026042 k( 280) = ( 0.5178571 0.2500000 0.7321429), wk = 0.0026042 k( 281) = ( 0.5119048 0.2500000 0.7380952), wk = 0.0026042 k( 282) = ( 0.5059524 0.2500000 0.7440476), wk = 0.0026042 k( 283) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026042 k( 284) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026042 k( 285) = ( 0.5000000 0.2560976 0.7439024), wk = 0.0026042 k( 286) = ( 0.5000000 0.2621951 0.7378049), wk = 0.0026042 k( 287) = ( 0.5000000 0.2682927 0.7317073), wk = 0.0026042 k( 288) = ( 0.5000000 0.2743902 0.7256098), wk = 0.0026042 k( 289) = ( 0.5000000 0.2804878 0.7195122), wk = 0.0026042 k( 290) = ( 0.5000000 0.2865854 0.7134146), wk = 0.0026042 k( 291) = ( 0.5000000 0.2926829 0.7073171), wk = 0.0026042 k( 292) = ( 0.5000000 0.2987805 0.7012195), wk = 0.0026042 k( 293) = ( 0.5000000 0.3048781 0.6951219), wk = 0.0026042 k( 294) = ( 0.5000000 0.3109756 0.6890244), wk = 0.0026042 k( 295) = ( 0.5000000 0.3170732 0.6829268), wk = 0.0026042 k( 296) = ( 0.5000000 0.3231707 0.6768293), wk = 0.0026042 k( 297) = ( 0.5000000 0.3292683 0.6707317), wk = 0.0026042 k( 298) = ( 0.5000000 0.3353659 0.6646342), wk = 0.0026042 k( 299) = ( 0.5000000 0.3414634 0.6585366), wk = 0.0026042 k( 300) = ( 0.5000000 0.3475610 0.6524390), wk = 0.0026042 k( 301) = ( 0.5000000 0.3536585 0.6463415), wk = 0.0026042 k( 302) = ( 0.5000000 0.3597561 0.6402439), wk = 0.0026042 k( 303) = ( 0.5000000 0.3658537 0.6341463), wk = 0.0026042 k( 304) = ( 0.5000000 0.3719512 0.6280488), wk = 0.0026042 k( 305) = ( 0.5000000 0.3780488 0.6219512), wk = 0.0026042 k( 306) = ( 0.5000000 0.3841463 0.6158537), wk = 0.0026042 k( 307) = ( 0.5000000 0.3902439 0.6097561), wk = 0.0026042 k( 308) = ( 0.5000000 0.3963415 0.6036585), wk = 0.0026042 k( 309) = ( 0.5000000 0.4024390 0.5975610), wk = 0.0026042 k( 310) = ( 0.5000000 0.4085366 0.5914634), wk = 0.0026042 k( 311) = ( 0.5000000 0.4146342 0.5853658), wk = 0.0026042 k( 312) = ( 0.5000000 0.4207317 0.5792683), wk = 0.0026042 k( 313) = ( 0.5000000 0.4268293 0.5731707), wk = 0.0026042 k( 314) = ( 0.5000000 0.4329268 0.5670732), wk = 0.0026042 k( 315) = ( 0.5000000 0.4390244 0.5609756), wk = 0.0026042 k( 316) = ( 0.5000000 0.4451220 0.5548781), wk = 0.0026042 k( 317) = ( 0.5000000 0.4512195 0.5487805), wk = 0.0026042 k( 318) = ( 0.5000000 0.4573171 0.5426829), wk = 0.0026042 k( 319) = ( 0.5000000 0.4634146 0.5365854), wk = 0.0026042 k( 320) = ( 0.5000000 0.4695122 0.5304878), wk = 0.0026042 k( 321) = ( 0.5000000 0.4756098 0.5243902), wk = 0.0026042 k( 322) = ( 0.5000000 0.4817073 0.5182927), wk = 0.0026042 k( 323) = ( 0.5000000 0.4878049 0.5121951), wk = 0.0026042 k( 324) = ( 0.5000000 0.4939024 0.5060976), wk = 0.0026042 k( 325) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026042 k( 326) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026042 k( 327) = ( 0.4965278 0.4965278 0.5069444), wk = 0.0026042 k( 328) = ( 0.4930556 0.4930556 0.5138889), wk = 0.0026042 k( 329) = ( 0.4895833 0.4895833 0.5208333), wk = 0.0026042 k( 330) = ( 0.4861111 0.4861111 0.5277778), wk = 0.0026042 k( 331) = ( 0.4826389 0.4826389 0.5347222), wk = 0.0026042 k( 332) = ( 0.4791667 0.4791667 0.5416667), wk = 0.0026042 k( 333) = ( 0.4756944 0.4756944 0.5486111), wk = 0.0026042 k( 334) = ( 0.4722222 0.4722222 0.5555556), wk = 0.0026042 k( 335) = ( 0.4687500 0.4687500 0.5625000), wk = 0.0026042 k( 336) = ( 0.4652778 0.4652778 0.5694444), wk = 0.0026042 k( 337) = ( 0.4618056 0.4618056 0.5763889), wk = 0.0026042 k( 338) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0026042 k( 339) = ( 0.4548611 0.4548611 0.5902778), wk = 0.0026042 k( 340) = ( 0.4513889 0.4513889 0.5972222), wk = 0.0026042 k( 341) = ( 0.4479167 0.4479167 0.6041667), wk = 0.0026042 k( 342) = ( 0.4444444 0.4444444 0.6111111), wk = 0.0026042 k( 343) = ( 0.4409722 0.4409722 0.6180556), wk = 0.0026042 k( 344) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0026042 k( 345) = ( 0.4340278 0.4340278 0.6319444), wk = 0.0026042 k( 346) = ( 0.4305556 0.4305556 0.6388889), wk = 0.0026042 k( 347) = ( 0.4270833 0.4270833 0.6458333), wk = 0.0026042 k( 348) = ( 0.4236111 0.4236111 0.6527778), wk = 0.0026042 k( 349) = ( 0.4201389 0.4201389 0.6597222), wk = 0.0026042 k( 350) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0026042 k( 351) = ( 0.4131944 0.4131944 0.6736111), wk = 0.0026042 k( 352) = ( 0.4097222 0.4097222 0.6805556), wk = 0.0026042 k( 353) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0026042 k( 354) = ( 0.4027778 0.4027778 0.6944444), wk = 0.0026042 k( 355) = ( 0.3993056 0.3993056 0.7013889), wk = 0.0026042 k( 356) = ( 0.3958333 0.3958333 0.7083333), wk = 0.0026042 k( 357) = ( 0.3923611 0.3923611 0.7152778), wk = 0.0026042 k( 358) = ( 0.3888889 0.3888889 0.7222222), wk = 0.0026042 k( 359) = ( 0.3854167 0.3854167 0.7291667), wk = 0.0026042 k( 360) = ( 0.3819444 0.3819444 0.7361111), wk = 0.0026042 k( 361) = ( 0.3784722 0.3784722 0.7430556), wk = 0.0026042 k( 362) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0026042 k( 363) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0026042 k( 364) = ( 0.6190476 0.2380952 0.6190476), wk = 0.0026042 k( 365) = ( 0.6130952 0.2261905 0.6130952), wk = 0.0026042 k( 366) = ( 0.6071429 0.2142857 0.6071429), wk = 0.0026042 k( 367) = ( 0.6011905 0.2023810 0.6011905), wk = 0.0026042 k( 368) = ( 0.5952381 0.1904762 0.5952381), wk = 0.0026042 k( 369) = ( 0.5892857 0.1785714 0.5892857), wk = 0.0026042 k( 370) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0026042 k( 371) = ( 0.5773810 0.1547619 0.5773810), wk = 0.0026042 k( 372) = ( 0.5714286 0.1428571 0.5714286), wk = 0.0026042 k( 373) = ( 0.5654762 0.1309524 0.5654762), wk = 0.0026042 k( 374) = ( 0.5595238 0.1190476 0.5595238), wk = 0.0026042 k( 375) = ( 0.5535714 0.1071429 0.5535714), wk = 0.0026042 k( 376) = ( 0.5476190 0.0952381 0.5476190), wk = 0.0026042 k( 377) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0026042 k( 378) = ( 0.5357143 0.0714286 0.5357143), wk = 0.0026042 k( 379) = ( 0.5297619 0.0595238 0.5297619), wk = 0.0026042 k( 380) = ( 0.5238095 0.0476191 0.5238095), wk = 0.0026042 k( 381) = ( 0.5178571 0.0357143 0.5178571), wk = 0.0026042 k( 382) = ( 0.5119048 0.0238095 0.5119048), wk = 0.0026042 k( 383) = ( 0.5059524 0.0119048 0.5059524), wk = 0.0026042 k( 384) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0026042 Dense grid: 27581 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 12051 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 86, 24) NL pseudopotentials 0.03 Mb ( 43, 49) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 766) G-vector shells 0.00 Mb ( 239) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 86, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 49, 2, 24) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./BaO.save/charge-density.dat Starting wfc are 18 randomized atomic wfcs + 6 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.7 secs Computing kpt #: 2 total cpu time spent up to now is 1.8 secs Computing kpt #: 3 total cpu time spent up to now is 2.0 secs Computing kpt #: 4 total cpu time spent up to now is 2.1 secs Computing kpt #: 5 total cpu time spent up to now is 2.2 secs Computing kpt #: 6 total cpu time spent up to now is 2.3 secs Computing kpt #: 7 total cpu time spent up to now is 2.4 secs Computing kpt #: 8 total cpu time spent up to now is 2.5 secs Computing kpt #: 9 total cpu time spent up to now is 2.6 secs Computing kpt #: 10 total cpu time spent up to now is 2.7 secs Computing kpt #: 11 total cpu time spent up to now is 2.8 secs Computing kpt #: 12 total cpu time spent up to now is 2.9 secs Computing kpt #: 13 total cpu time spent up to now is 3.0 secs Computing kpt #: 14 total cpu time spent up to now is 3.1 secs Computing kpt #: 15 total cpu time spent up to now is 3.2 secs Computing kpt #: 16 total cpu time spent up to now is 3.3 secs Computing kpt #: 17 total cpu time spent up to now is 3.4 secs Computing kpt #: 18 total cpu time spent up to now is 3.6 secs Computing kpt #: 19 total cpu time spent up to now is 3.7 secs Computing kpt #: 20 total cpu time spent up to now is 3.8 secs Computing kpt #: 21 total cpu time spent up to now is 3.9 secs Computing kpt #: 22 total cpu time spent up to now is 4.0 secs Computing kpt #: 23 total cpu time spent up to now is 4.2 secs Computing kpt #: 24 total cpu time spent up to now is 4.3 secs Computing kpt #: 25 total cpu time spent up to now is 4.4 secs Computing kpt #: 26 total cpu time spent up to now is 4.5 secs Computing kpt #: 27 total cpu time spent up to now is 4.6 secs Computing kpt #: 28 total cpu time spent up to now is 4.7 secs Computing kpt #: 29 total cpu time spent up to now is 4.8 secs Computing kpt #: 30 total cpu time spent up to now is 4.9 secs Computing kpt #: 31 total cpu time spent up to now is 5.0 secs Computing kpt #: 32 total cpu time spent up to now is 5.1 secs Computing kpt #: 33 total cpu time spent up to now is 5.2 secs Computing kpt #: 34 total cpu time spent up to now is 5.3 secs Computing kpt #: 35 total cpu time spent up to now is 5.4 secs Computing kpt #: 36 total cpu time spent up to now is 5.5 secs Computing kpt #: 37 total cpu time spent up to now is 5.7 secs Computing kpt #: 38 total cpu time spent up to now is 5.8 secs Computing kpt #: 39 total cpu time spent up to now is 5.9 secs Computing kpt #: 40 total cpu time spent up to now is 6.0 secs Computing kpt #: 41 total cpu time spent up to now is 6.1 secs Computing kpt #: 42 total cpu time spent up to now is 6.2 secs Computing kpt #: 43 total cpu time spent up to now is 6.4 secs Computing kpt #: 44 total cpu time spent up to now is 6.5 secs Computing kpt #: 45 total cpu time spent up to now is 6.6 secs Computing kpt #: 46 total cpu time spent up to now is 6.7 secs Computing kpt #: 47 total cpu time spent up to now is 6.8 secs Computing kpt #: 48 total cpu time spent up to now is 7.0 secs Computing kpt #: 49 total cpu time spent up to now is 7.1 secs Computing kpt #: 50 total cpu time spent up to now is 7.2 secs Computing kpt #: 51 total cpu time spent up to now is 7.3 secs Computing kpt #: 52 total cpu time spent up to now is 7.4 secs Computing kpt #: 53 total cpu time spent up to now is 7.6 secs Computing kpt #: 54 total cpu time spent up to now is 7.7 secs Computing kpt #: 55 total cpu time spent up to now is 7.8 secs Computing kpt #: 56 total cpu time spent up to now is 7.9 secs Computing kpt #: 57 total cpu time spent up to now is 8.0 secs Computing kpt #: 58 total cpu time spent up to now is 8.2 secs Computing kpt #: 59 total cpu time spent up to now is 8.3 secs Computing kpt #: 60 total cpu time spent up to now is 8.4 secs Computing kpt #: 61 total cpu time spent up to now is 8.5 secs Computing kpt #: 62 total cpu time spent up to now is 8.6 secs Computing kpt #: 63 total cpu time spent up to now is 8.7 secs Computing kpt #: 64 total cpu time spent up to now is 8.8 secs Computing kpt #: 65 total cpu time spent up to now is 9.0 secs Computing kpt #: 66 total cpu time spent up to now is 9.1 secs Computing kpt #: 67 total cpu time spent up to now is 9.2 secs Computing kpt #: 68 total cpu time spent up to now is 9.3 secs Computing kpt #: 69 total cpu time spent up to now is 9.4 secs Computing kpt #: 70 total cpu time spent up to now is 9.5 secs Computing kpt #: 71 total cpu time spent up to now is 9.6 secs Computing kpt #: 72 total cpu time spent up to now is 9.7 secs Computing kpt #: 73 total cpu time spent up to now is 9.9 secs Computing kpt #: 74 total cpu time spent up to now is 10.0 secs Computing kpt #: 75 total cpu time spent up to now is 10.1 secs Computing kpt #: 76 total cpu time spent up to now is 10.2 secs Computing kpt #: 77 total cpu time spent up to now is 10.3 secs Computing kpt #: 78 total cpu time spent up to now is 10.4 secs Computing kpt #: 79 total cpu time spent up to now is 10.5 secs Computing kpt #: 80 total cpu time spent up to now is 10.7 secs Computing kpt #: 81 total cpu time spent up to now is 10.8 secs Computing kpt #: 82 total cpu time spent up to now is 10.9 secs Computing kpt #: 83 total cpu time spent up to now is 11.0 secs Computing kpt #: 84 total cpu time spent up to now is 11.1 secs Computing kpt #: 85 total cpu time spent up to now is 11.2 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 11.8 secs Computing kpt #: 91 total cpu time spent up to now is 11.9 secs Computing kpt #: 92 total cpu time spent up to now is 12.1 secs Computing kpt #: 93 total cpu time spent up to now is 12.2 secs Computing kpt #: 94 total cpu time spent up to now is 12.3 secs Computing kpt #: 95 total cpu time spent up to now is 12.4 secs Computing kpt #: 96 total cpu time spent up to now is 12.6 secs Computing kpt #: 97 total cpu time spent up to now is 12.7 secs Computing kpt #: 98 total cpu time spent up to now is 12.8 secs Computing kpt #: 99 total cpu time spent up to now is 13.0 secs Computing kpt #: 100 total cpu time spent up to now is 13.1 secs Computing kpt #: 101 total cpu time spent up to now is 13.2 secs Computing kpt #: 102 total cpu time spent up to now is 13.3 secs Computing kpt #: 103 total cpu time spent up to now is 13.4 secs Computing kpt #: 104 total cpu time spent up to now is 13.6 secs Computing kpt #: 105 total cpu time spent up to now is 13.7 secs Computing kpt #: 106 total cpu time spent up to now is 13.9 secs Computing kpt #: 107 total cpu time spent up to now is 14.0 secs Computing kpt #: 108 total cpu time spent up to now is 14.1 secs Computing kpt #: 109 total cpu time spent up to now is 14.2 secs Computing kpt #: 110 total cpu time spent up to now is 14.3 secs Computing kpt #: 111 total cpu time spent up to now is 14.5 secs Computing kpt #: 112 total cpu time spent up to now is 14.6 secs Computing kpt #: 113 total cpu time spent up to now is 14.7 secs Computing kpt #: 114 total cpu time spent up to now is 14.8 secs Computing kpt #: 115 total cpu time spent up to now is 14.9 secs Computing kpt #: 116 total cpu time spent up to now is 15.1 secs Computing kpt #: 117 total cpu time spent up to now is 15.2 secs Computing kpt #: 118 total cpu time spent up to now is 15.3 secs Computing kpt #: 119 total cpu time spent up to now is 15.4 secs Computing kpt #: 120 total cpu time spent up to now is 15.5 secs Computing kpt #: 121 total cpu time spent up to now is 15.6 secs Computing kpt #: 122 total cpu time spent up to now is 15.7 secs Computing kpt #: 123 total cpu time spent up to now is 15.9 secs Computing kpt #: 124 total cpu time spent up to now is 16.0 secs Computing kpt #: 125 total cpu time spent up to now is 16.1 secs Computing kpt #: 126 total cpu time spent up to now is 16.2 secs Computing kpt #: 127 total cpu time spent up to now is 16.3 secs Computing kpt #: 128 total cpu time spent up to now is 16.4 secs Computing kpt #: 129 total cpu time spent up to now is 16.5 secs Computing kpt #: 130 total cpu time spent up to now is 16.6 secs Computing kpt #: 131 total cpu time spent up to now is 16.7 secs Computing kpt #: 132 total cpu time spent up to now is 16.9 secs Computing kpt #: 133 total cpu time spent up to now is 17.0 secs Computing kpt #: 134 total cpu time spent up to now is 17.1 secs Computing kpt #: 135 total cpu time spent up to now is 17.2 secs Computing kpt #: 136 total cpu time spent up to now is 17.3 secs Computing kpt #: 137 total cpu time spent up to now is 17.4 secs Computing kpt #: 138 total cpu time spent up to now is 17.5 secs Computing kpt #: 139 total cpu time spent up to now is 17.6 secs Computing kpt #: 140 total cpu time spent up to now is 17.7 secs Computing kpt #: 141 total cpu time spent up to now is 17.9 secs Computing kpt #: 142 total cpu time spent up to now is 18.0 secs Computing kpt #: 143 total cpu time spent up to now is 18.1 secs Computing kpt #: 144 total cpu time spent up to now is 18.2 secs Computing kpt #: 145 total cpu time spent up to now is 18.3 secs Computing kpt #: 146 total cpu time spent up to now is 18.4 secs Computing kpt #: 147 total cpu time spent up to now is 18.5 secs Computing kpt #: 148 total cpu time spent up to now is 18.6 secs Computing kpt #: 149 total cpu time spent up to now is 18.7 secs Computing kpt #: 150 total cpu time spent up to now is 18.8 secs Computing kpt #: 151 total cpu time spent up to now is 18.9 secs Computing kpt #: 152 total cpu time spent up to now is 19.0 secs Computing kpt #: 153 total cpu time spent up to now is 19.1 secs Computing kpt #: 154 total cpu time spent up to now is 19.3 secs Computing kpt #: 155 total cpu time spent up to now is 19.4 secs Computing kpt #: 156 total cpu time spent up to now is 19.5 secs Computing kpt #: 157 total cpu time spent up to now is 19.6 secs Computing kpt #: 158 total cpu time spent up to now is 19.7 secs Computing kpt #: 159 total cpu time spent up to now is 19.8 secs Computing kpt #: 160 total cpu time spent up to now is 19.9 secs Computing kpt #: 161 total cpu time spent up to now is 20.0 secs Computing kpt #: 162 total cpu time spent up to now is 20.1 secs Computing kpt #: 163 total cpu time spent up to now is 20.2 secs Computing kpt #: 164 total cpu time spent up to now is 20.3 secs Computing kpt #: 165 total cpu time spent up to now is 20.4 secs Computing kpt #: 166 total cpu time spent up to now is 20.5 secs Computing kpt #: 167 total cpu time spent up to now is 20.6 secs Computing kpt #: 168 total cpu time spent up to now is 20.7 secs Computing kpt #: 169 total cpu time spent up to now is 20.8 secs Computing kpt #: 170 total cpu time spent up to now is 21.0 secs Computing kpt #: 171 total cpu time spent up to now is 21.1 secs Computing kpt #: 172 total cpu time spent up to now is 21.2 secs Computing kpt #: 173 total cpu time spent up to now is 21.3 secs Computing kpt #: 174 total cpu time spent up to now is 21.4 secs Computing kpt #: 175 total cpu time spent up to now is 21.5 secs Computing kpt #: 176 total cpu time spent up to now is 21.6 secs Computing kpt #: 177 total cpu time spent up to now is 21.7 secs Computing kpt #: 178 total cpu time spent up to now is 21.8 secs Computing kpt #: 179 total cpu time spent up to now is 21.9 secs Computing kpt #: 180 total cpu time spent up to now is 22.0 secs Computing kpt #: 181 total cpu time spent up to now is 22.1 secs Computing kpt #: 182 total cpu time spent up to now is 22.2 secs Computing kpt #: 183 total cpu time spent up to now is 22.3 secs Computing kpt #: 184 total cpu time spent up to now is 22.4 secs Computing kpt #: 185 total cpu time spent up to now is 22.5 secs Computing kpt #: 186 total cpu time spent up to now is 22.6 secs Computing kpt #: 187 total cpu time spent up to now is 22.7 secs Computing kpt #: 188 total cpu time spent up to now is 22.8 secs Computing kpt #: 189 total cpu time spent up to now is 22.9 secs Computing kpt #: 190 total cpu time spent up to now is 23.0 secs Computing kpt #: 191 total cpu time spent up to now is 23.1 secs Computing kpt #: 192 total cpu time spent up to now is 23.2 secs Computing kpt #: 193 total cpu time spent up to now is 23.3 secs Computing kpt #: 194 total cpu time spent up to now is 23.4 secs Computing kpt #: 195 total cpu time spent up to now is 23.5 secs Computing kpt #: 196 total cpu time spent up to now is 23.6 secs Computing kpt #: 197 total cpu time spent up to now is 23.7 secs Computing kpt #: 198 total cpu time spent up to now is 23.8 secs Computing kpt #: 199 total cpu time spent up to now is 23.9 secs Computing kpt #: 200 total cpu time spent up to now is 24.1 secs Computing kpt #: 201 total cpu time spent up to now is 24.2 secs Computing kpt #: 202 total cpu time spent up to now is 24.3 secs Computing kpt #: 203 total cpu time spent up to now is 24.4 secs Computing kpt #: 204 total cpu time spent up to now is 24.5 secs Computing kpt #: 205 total cpu time spent up to now is 24.6 secs Computing kpt #: 206 total cpu time spent up to now is 24.7 secs Computing kpt #: 207 total cpu time spent up to now is 24.8 secs Computing kpt #: 208 total cpu time spent up to now is 24.9 secs Computing kpt #: 209 total cpu time spent up to now is 25.0 secs Computing kpt #: 210 total cpu time spent up to now is 25.1 secs Computing kpt #: 211 total cpu time spent up to now is 25.2 secs Computing kpt #: 212 total cpu time spent up to now is 25.3 secs Computing kpt #: 213 total cpu time spent up to now is 25.4 secs Computing kpt #: 214 total cpu time spent up to now is 25.5 secs Computing kpt #: 215 total cpu time spent up to now is 25.6 secs Computing kpt #: 216 total cpu time spent up to now is 25.7 secs Computing kpt #: 217 total cpu time spent up to now is 25.8 secs Computing kpt #: 218 total cpu time spent up to now is 26.0 secs Computing kpt #: 219 total cpu time spent up to now is 26.1 secs Computing kpt #: 220 total cpu time spent up to now is 26.2 secs Computing kpt #: 221 total cpu time spent up to now is 26.3 secs Computing kpt #: 222 total cpu time spent up to now is 26.4 secs Computing kpt #: 223 total cpu time spent up to now is 26.5 secs Computing kpt #: 224 total cpu time spent up to now is 26.6 secs Computing kpt #: 225 total cpu time spent up to now is 26.7 secs Computing kpt #: 226 total cpu time spent up to now is 26.8 secs Computing kpt #: 227 total cpu time spent up to now is 26.9 secs Computing kpt #: 228 total cpu time spent up to now is 27.0 secs Computing kpt #: 229 total cpu time spent up to now is 27.1 secs Computing kpt #: 230 total cpu time spent up to now is 27.2 secs Computing kpt #: 231 total cpu time spent up to now is 27.3 secs Computing kpt #: 232 total cpu time spent up to now is 27.4 secs Computing kpt #: 233 total cpu time spent up to now is 27.5 secs Computing kpt #: 234 total cpu time spent up to now is 27.7 secs Computing kpt #: 235 total cpu time spent up to now is 27.8 secs Computing kpt #: 236 total cpu time spent up to now is 27.9 secs Computing kpt #: 237 total cpu time spent up to now is 28.0 secs Computing kpt #: 238 total cpu time spent up to now is 28.1 secs Computing kpt #: 239 total cpu time spent up to now is 28.2 secs Computing kpt #: 240 total cpu time spent up to now is 28.3 secs Computing kpt #: 241 total cpu time spent up to now is 28.4 secs Computing kpt #: 242 total cpu time spent up to now is 28.5 secs Computing kpt #: 243 total cpu time spent up to now is 28.6 secs Computing kpt #: 244 total cpu time spent up to now is 28.7 secs Computing kpt #: 245 total cpu time spent up to now is 28.8 secs Computing kpt #: 246 total cpu time spent up to now is 29.0 secs Computing kpt #: 247 total cpu time spent up to now is 29.1 secs Computing kpt #: 248 total cpu time spent up to now is 29.2 secs Computing kpt #: 249 total cpu time spent up to now is 29.3 secs Computing kpt #: 250 total cpu time spent up to now is 29.4 secs Computing kpt #: 251 total cpu time spent up to now is 29.5 secs Computing kpt #: 252 total cpu time spent up to now is 29.6 secs Computing kpt #: 253 total cpu time spent up to now is 29.7 secs Computing kpt #: 254 total cpu time spent up to now is 29.8 secs Computing kpt #: 255 total cpu time spent up to now is 30.0 secs Computing kpt #: 256 total cpu time spent up to now is 30.1 secs Computing kpt #: 257 total cpu time spent up to now is 30.2 secs Computing kpt #: 258 total cpu time spent up to now is 30.3 secs Computing kpt #: 259 total cpu time spent up to now is 30.4 secs Computing kpt #: 260 total cpu time spent up to now is 30.5 secs Computing kpt #: 261 total cpu time spent up to now is 30.6 secs Computing kpt #: 262 total cpu time spent up to now is 30.8 secs Computing kpt #: 263 total cpu time spent up to now is 30.9 secs Computing kpt #: 264 total cpu time spent up to now is 31.0 secs Computing kpt #: 265 total cpu time spent up to now is 31.1 secs Computing kpt #: 266 total cpu time spent up to now is 31.2 secs Computing kpt #: 267 total cpu time spent up to now is 31.4 secs Computing kpt #: 268 total cpu time spent up to now is 31.5 secs Computing kpt #: 269 total cpu time spent up to now is 31.6 secs Computing kpt #: 270 total cpu time spent up to now is 31.7 secs Computing kpt #: 271 total cpu time spent up to now is 31.8 secs Computing kpt #: 272 total cpu time spent up to now is 32.0 secs Computing kpt #: 273 total cpu time spent up to now is 32.1 secs Computing kpt #: 274 total cpu time spent up to now is 32.2 secs Computing kpt #: 275 total cpu time spent up to now is 32.3 secs Computing kpt #: 276 total cpu time spent up to now is 32.4 secs Computing kpt #: 277 total cpu time spent up to now is 32.6 secs Computing kpt #: 278 total cpu time spent up to now is 32.7 secs Computing kpt #: 279 total cpu time spent up to now is 32.8 secs Computing kpt #: 280 total cpu time spent up to now is 32.9 secs Computing kpt #: 281 total cpu time spent up to now is 33.1 secs Computing kpt #: 282 total cpu time spent up to now is 33.2 secs Computing kpt #: 283 total cpu time spent up to now is 33.3 secs Computing kpt #: 284 total cpu time spent up to now is 33.4 secs Computing kpt #: 285 total cpu time spent up to now is 33.5 secs Computing kpt #: 286 total cpu time spent up to now is 33.7 secs Computing kpt #: 287 total cpu time spent up to now is 33.8 secs Computing kpt #: 288 total cpu time spent up to now is 33.9 secs Computing kpt #: 289 total cpu time spent up to now is 34.0 secs Computing kpt #: 290 total cpu time spent up to now is 34.2 secs Computing kpt #: 291 total cpu time spent up to now is 34.3 secs Computing kpt #: 292 total cpu time spent up to now is 34.4 secs Computing kpt #: 293 total cpu time spent up to now is 34.5 secs Computing kpt #: 294 total cpu time spent up to now is 34.6 secs Computing kpt #: 295 total cpu time spent up to now is 34.8 secs Computing kpt #: 296 total cpu time spent up to now is 34.9 secs Computing kpt #: 297 total cpu time spent up to now is 35.0 secs Computing kpt #: 298 total cpu time spent up to now is 35.1 secs Computing kpt #: 299 total cpu time spent up to now is 35.2 secs Computing kpt #: 300 total cpu time spent up to now is 35.3 secs Computing kpt #: 301 total cpu time spent up to now is 35.4 secs Computing kpt #: 302 total cpu time spent up to now is 35.6 secs Computing kpt #: 303 total cpu time spent up to now is 35.7 secs Computing kpt #: 304 total cpu time spent up to now is 35.8 secs Computing kpt #: 305 total cpu time spent up to now is 35.9 secs Computing kpt #: 306 total cpu time spent up to now is 36.1 secs Computing kpt #: 307 total cpu time spent up to now is 36.2 secs Computing kpt #: 308 total cpu time spent up to now is 36.4 secs Computing kpt #: 309 total cpu time spent up to now is 36.5 secs Computing kpt #: 310 total cpu time spent up to now is 36.7 secs Computing kpt #: 311 total cpu time spent up to now is 36.8 secs Computing kpt #: 312 total cpu time spent up to now is 36.9 secs Computing kpt #: 313 total cpu time spent up to now is 37.1 secs Computing kpt #: 314 total cpu time spent up to now is 37.2 secs Computing kpt #: 315 total cpu time spent up to now is 37.4 secs Computing kpt #: 316 total cpu time spent up to now is 37.5 secs Computing kpt #: 317 total cpu time spent up to now is 37.6 secs Computing kpt #: 318 total cpu time spent up to now is 37.8 secs Computing kpt #: 319 total cpu time spent up to now is 37.9 secs Computing kpt #: 320 total cpu time spent up to now is 38.0 secs Computing kpt #: 321 total cpu time spent up to now is 38.1 secs Computing kpt #: 322 total cpu time spent up to now is 38.2 secs Computing kpt #: 323 total cpu time spent up to now is 38.3 secs Computing kpt #: 324 total cpu time spent up to now is 38.4 secs Computing kpt #: 325 total cpu time spent up to now is 38.5 secs Computing kpt #: 326 total cpu time spent up to now is 38.6 secs Computing kpt #: 327 total cpu time spent up to now is 38.7 secs Computing kpt #: 328 total cpu time spent up to now is 38.8 secs Computing kpt #: 329 total cpu time spent up to now is 38.9 secs Computing kpt #: 330 total cpu time spent up to now is 39.0 secs Computing kpt #: 331 total cpu time spent up to now is 39.1 secs Computing kpt #: 332 total cpu time spent up to now is 39.2 secs Computing kpt #: 333 total cpu time spent up to now is 39.3 secs Computing kpt #: 334 total cpu time spent up to now is 39.4 secs Computing kpt #: 335 total cpu time spent up to now is 39.5 secs Computing kpt #: 336 total cpu time spent up to now is 39.6 secs Computing kpt #: 337 total cpu time spent up to now is 39.8 secs Computing kpt #: 338 total cpu time spent up to now is 39.9 secs Computing kpt #: 339 total cpu time spent up to now is 40.0 secs Computing kpt #: 340 total cpu time spent up to now is 40.1 secs Computing kpt #: 341 total cpu time spent up to now is 40.2 secs Computing kpt #: 342 total cpu time spent up to now is 40.3 secs Computing kpt #: 343 total cpu time spent up to now is 40.4 secs Computing kpt #: 344 total cpu time spent up to now is 40.5 secs Computing kpt #: 345 total cpu time spent up to now is 40.6 secs Computing kpt #: 346 total cpu time spent up to now is 40.7 secs Computing kpt #: 347 total cpu time spent up to now is 40.8 secs Computing kpt #: 348 total cpu time spent up to now is 41.0 secs Computing kpt #: 349 total cpu time spent up to now is 41.1 secs Computing kpt #: 350 total cpu time spent up to now is 41.2 secs Computing kpt #: 351 total cpu time spent up to now is 41.3 secs Computing kpt #: 352 total cpu time spent up to now is 41.4 secs Computing kpt #: 353 total cpu time spent up to now is 41.5 secs Computing kpt #: 354 total cpu time spent up to now is 41.6 secs Computing kpt #: 355 total cpu time spent up to now is 41.7 secs Computing kpt #: 356 total cpu time spent up to now is 41.9 secs Computing kpt #: 357 total cpu time spent up to now is 42.0 secs Computing kpt #: 358 total cpu time spent up to now is 42.1 secs Computing kpt #: 359 total cpu time spent up to now is 42.2 secs Computing kpt #: 360 total cpu time spent up to now is 42.3 secs Computing kpt #: 361 total cpu time spent up to now is 42.4 secs Computing kpt #: 362 total cpu time spent up to now is 42.5 secs Computing kpt #: 363 total cpu time spent up to now is 42.7 secs Computing kpt #: 364 total cpu time spent up to now is 42.8 secs Computing kpt #: 365 total cpu time spent up to now is 42.9 secs Computing kpt #: 366 total cpu time spent up to now is 43.0 secs Computing kpt #: 367 total cpu time spent up to now is 43.1 secs Computing kpt #: 368 total cpu time spent up to now is 43.3 secs Computing kpt #: 369 total cpu time spent up to now is 43.4 secs Computing kpt #: 370 total cpu time spent up to now is 43.5 secs Computing kpt #: 371 total cpu time spent up to now is 43.6 secs Computing kpt #: 372 total cpu time spent up to now is 43.8 secs Computing kpt #: 373 total cpu time spent up to now is 43.9 secs Computing kpt #: 374 total cpu time spent up to now is 44.0 secs Computing kpt #: 375 total cpu time spent up to now is 44.1 secs Computing kpt #: 376 total cpu time spent up to now is 44.2 secs Computing kpt #: 377 total cpu time spent up to now is 44.4 secs Computing kpt #: 378 total cpu time spent up to now is 44.5 secs Computing kpt #: 379 total cpu time spent up to now is 44.6 secs Computing kpt #: 380 total cpu time spent up to now is 44.7 secs Computing kpt #: 381 total cpu time spent up to now is 44.8 secs Computing kpt #: 382 total cpu time spent up to now is 44.9 secs Computing kpt #: 383 total cpu time spent up to now is 45.1 secs Computing kpt #: 384 total cpu time spent up to now is 45.2 secs ethr = 6.25E-08, avg # of iterations = 16.3 total cpu time spent up to now is 45.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1471 PWs) bands (ev): -16.8923 -16.8923 -6.1181 -6.1181 -2.8570 -2.8570 -0.7290 -0.7290 -0.7290 -0.7290 8.4372 8.4372 8.5517 8.5517 8.5517 8.5517 12.6271 12.6271 13.6268 13.6268 13.6268 13.6268 13.7205 13.7205 k = 0.0086-0.0050 0.0070 ( 1471 PWs) bands (ev): -16.8921 -16.8921 -6.1189 -6.1189 -2.8570 -2.8570 -0.7296 -0.7296 -0.7289 -0.7289 8.4356 8.4356 8.5482 8.5482 8.5516 8.5516 12.6317 12.6317 13.6250 13.6250 13.6300 13.6300 13.7214 13.7214 k = 0.0172-0.0100 0.0141 ( 1467 PWs) bands (ev): -16.8913 -16.8913 -6.1213 -6.1213 -2.8571 -2.8571 -0.7312 -0.7312 -0.7287 -0.7287 8.4302 8.4302 8.5385 8.5385 8.5512 8.5512 12.6454 12.6454 13.6183 13.6183 13.6395 13.6395 13.7253 13.7253 k = 0.0259-0.0149 0.0211 ( 1467 PWs) bands (ev): -16.8899 -16.8899 -6.1253 -6.1253 -2.8573 -2.8573 -0.7339 -0.7339 -0.7283 -0.7283 8.4195 8.4195 8.5244 8.5244 8.5507 8.5507 12.6677 12.6677 13.6039 13.6039 13.6553 13.6553 13.7352 13.7352 k = 0.0345-0.0199 0.0282 ( 1467 PWs) bands (ev): -16.8881 -16.8881 -6.1308 -6.1308 -2.8576 -2.8576 -0.7377 -0.7377 -0.7278 -0.7278 8.4010 8.4010 8.5092 8.5092 8.5500 8.5500 12.6983 12.6983 13.5806 13.5806 13.6774 13.6774 13.7527 13.7527 k = 0.0431-0.0249 0.0352 ( 1467 PWs) bands (ev): -16.8857 -16.8857 -6.1378 -6.1378 -2.8580 -2.8580 -0.7426 -0.7426 -0.7273 -0.7273 8.3724 8.3724 8.4960 8.4960 8.5491 8.5491 12.7362 12.7362 13.5484 13.5484 13.7056 13.7056 13.7781 13.7781 k = 0.0517-0.0299 0.0422 ( 1467 PWs) bands (ev): -16.8829 -16.8829 -6.1462 -6.1462 -2.8587 -2.8587 -0.7484 -0.7484 -0.7269 -0.7269 8.3336 8.3336 8.4860 8.4860 8.5481 8.5481 12.7807 12.7807 13.5084 13.5084 13.7400 13.7400 13.8108 13.8108 k = 0.0603-0.0348 0.0493 ( 1475 PWs) bands (ev): -16.8795 -16.8795 -6.1558 -6.1558 -2.8596 -2.8596 -0.7553 -0.7553 -0.7267 -0.7267 8.2863 8.2863 8.4787 8.4787 8.5471 8.5471 12.8309 12.8309 13.4616 13.4616 13.7803 13.7803 13.8504 13.8504 k = 0.0690-0.0398 0.0563 ( 1475 PWs) bands (ev): -16.8756 -16.8756 -6.1667 -6.1667 -2.8608 -2.8608 -0.7632 -0.7632 -0.7268 -0.7268 8.2326 8.2326 8.4730 8.4730 8.5460 8.5460 12.8858 12.8858 13.4088 13.4088 13.8266 13.8266 13.8964 13.8964 k = 0.0776-0.0448 0.0633 ( 1487 PWs) bands (ev): -16.8713 -16.8713 -6.1787 -6.1787 -2.8625 -2.8625 -0.7721 -0.7721 -0.7273 -0.7273 8.1744 8.1744 8.4683 8.4683 8.5450 8.5450 12.9447 12.9447 13.3510 13.3510 13.8786 13.8786 13.9486 13.9486 k = 0.0862-0.0498 0.0704 ( 1487 PWs) bands (ev): -16.8665 -16.8665 -6.1916 -6.1916 -2.8647 -2.8647 -0.7819 -0.7819 -0.7285 -0.7285 8.1132 8.1132 8.4644 8.4644 8.5440 8.5440 13.0067 13.0067 13.2888 13.2888 13.9363 13.9363 14.0068 14.0068 k = 0.0948-0.0547 0.0774 ( 1499 PWs) bands (ev): -16.8612 -16.8612 -6.2054 -6.2054 -2.8674 -2.8674 -0.7926 -0.7926 -0.7306 -0.7306 8.0505 8.0505 8.4609 8.4609 8.5432 8.5432 13.0711 13.0711 13.2228 13.2228 13.9995 13.9995 14.0707 14.0707 k = 0.1034-0.0597 0.0845 ( 1499 PWs) bands (ev): -16.8555 -16.8555 -6.2198 -6.2198 -2.8707 -2.8707 -0.8042 -0.8042 -0.7336 -0.7336 7.9873 7.9873 8.4578 8.4578 8.5426 8.5426 13.1375 13.1375 13.1539 13.1539 14.0680 14.0680 14.1401 14.1401 k = 0.1121-0.0647 0.0915 ( 1499 PWs) bands (ev): -16.8494 -16.8494 -6.2348 -6.2348 -2.8747 -2.8747 -0.8165 -0.8165 -0.7378 -0.7378 7.9247 7.9247 8.4551 8.4551 8.5423 8.5423 13.0824 13.0824 13.2051 13.2051 14.1416 14.1416 14.2148 14.2148 k = 0.1207-0.0697 0.0985 ( 1507 PWs) bands (ev): -16.8429 -16.8429 -6.2503 -6.2503 -2.8796 -2.8796 -0.8297 -0.8297 -0.7434 -0.7434 7.8637 7.8637 8.4527 8.4527 8.5423 8.5423 13.0089 13.0089 13.2737 13.2737 14.2203 14.2203 14.2947 14.2947 k = 0.1293-0.0747 0.1056 ( 1503 PWs) bands (ev): -16.8360 -16.8360 -6.2660 -6.2660 -2.8852 -2.8852 -0.8436 -0.8436 -0.7505 -0.7505 7.8051 7.8051 8.4507 8.4507 8.5426 8.5426 12.9339 12.9339 13.3429 13.3429 14.3038 14.3038 14.3795 14.3795 k = 0.1379-0.0796 0.1126 ( 1511 PWs) bands (ev): -16.8287 -16.8287 -6.2819 -6.2819 -2.8917 -2.8917 -0.8581 -0.8581 -0.7595 -0.7595 7.7497 7.7497 8.4492 8.4492 8.5434 8.5434 12.8578 12.8578 13.4125 13.4125 14.3919 14.3919 14.4690 14.4690 k = 0.1466-0.0846 0.1197 ( 1511 PWs) bands (ev): -16.8210 -16.8210 -6.2977 -6.2977 -2.8991 -2.8991 -0.8733 -0.8733 -0.7704 -0.7704 7.6982 7.6982 8.4481 8.4481 8.5446 8.5446 12.7809 12.7809 13.4823 13.4823 14.4844 14.4844 14.5631 14.5631 k = 0.1552-0.0896 0.1267 ( 1511 PWs) bands (ev): -16.8131 -16.8131 -6.3135 -6.3135 -2.9075 -2.9075 -0.8891 -0.8891 -0.7834 -0.7834 7.6512 7.6512 8.4474 8.4474 8.5464 8.5464 12.7037 12.7037 13.5522 13.5522 14.5812 14.5812 14.6614 14.6614 k = 0.1638-0.0946 0.1337 ( 1511 PWs) bands (ev): -16.8049 -16.8049 -6.3290 -6.3290 -2.9169 -2.9169 -0.9054 -0.9054 -0.7987 -0.7987 7.6092 7.6092 8.4473 8.4473 8.5486 8.5486 12.6264 12.6264 13.6221 13.6221 14.6820 14.6820 14.7640 14.7640 k = 0.1724-0.0995 0.1408 ( 1511 PWs) bands (ev): -16.7963 -16.7963 -6.3441 -6.3441 -2.9273 -2.9273 -0.9222 -0.9222 -0.8165 -0.8165 7.5726 7.5726 8.4478 8.4478 8.5514 8.5514 12.5493 12.5493 13.6919 13.6919 14.7867 14.7867 14.8704 14.8704 k = 0.1810-0.1045 0.1478 ( 1511 PWs) bands (ev): -16.7876 -16.7876 -6.3587 -6.3587 -2.9387 -2.9387 -0.9394 -0.9394 -0.8367 -0.8367 7.5418 7.5418 8.4488 8.4488 8.5548 8.5548 12.4726 12.4726 13.7616 13.7616 14.8950 14.8950 14.9805 14.9805 k = 0.1897-0.1095 0.1549 ( 1503 PWs) bands (ev): -16.7786 -16.7786 -6.3728 -6.3728 -2.9512 -2.9512 -0.9570 -0.9570 -0.8595 -0.8595 7.5172 7.5172 8.4504 8.4504 8.5588 8.5588 12.3965 12.3965 13.8312 13.8312 15.0067 15.0067 15.0941 15.0941 k = 0.1983-0.1145 0.1619 ( 1507 PWs) bands (ev): -16.7694 -16.7694 -6.3861 -6.3861 -2.9648 -2.9648 -0.9749 -0.9749 -0.8849 -0.8849 7.4988 7.4988 8.4526 8.4526 8.5634 8.5634 12.3213 12.3213 13.9006 13.9006 15.1216 15.1216 15.2110 15.2110 k = 0.2069-0.1195 0.1689 ( 1499 PWs) bands (ev): -16.7600 -16.7600 -6.3986 -6.3986 -2.9795 -2.9795 -0.9931 -0.9931 -0.9129 -0.9129 7.4870 7.4870 8.4554 8.4554 8.5686 8.5686 12.2470 12.2470 13.9698 13.9698 15.2396 15.2396 15.3308 15.3308 k = 0.2155-0.1244 0.1760 ( 1499 PWs) bands (ev): -16.7505 -16.7505 -6.4102 -6.4102 -2.9953 -2.9953 -1.0114 -1.0114 -0.9435 -0.9435 7.4817 7.4817 8.4588 8.4588 8.5744 8.5744 12.1740 12.1740 14.0386 14.0386 15.3603 15.3603 15.4535 15.4535 k = 0.2241-0.1294 0.1830 ( 1499 PWs) bands (ev): -16.7409 -16.7409 -6.4209 -6.4209 -3.0121 -3.0121 -1.0299 -1.0299 -0.9765 -0.9765 7.4830 7.4830 8.4628 8.4628 8.5807 8.5807 12.1022 12.1022 14.1072 14.1072 15.4835 15.4835 15.5788 15.5788 k = 0.2328-0.1344 0.1900 ( 1499 PWs) bands (ev): -16.7312 -16.7312 -6.4305 -6.4305 -3.0300 -3.0300 -1.0485 -1.0485 -1.0119 -1.0119 7.4909 7.4909 8.4674 8.4674 8.5876 8.5876 12.0319 12.0319 14.1753 14.1753 15.6091 15.6091 15.7063 15.7063 k = 0.2414-0.1394 0.1971 ( 1515 PWs) bands (ev): -16.7214 -16.7214 -6.4391 -6.4391 -3.0491 -3.0491 -1.0671 -1.0671 -1.0495 -1.0495 7.5051 7.5051 8.4726 8.4726 8.5951 8.5951 11.9631 11.9631 14.2429 14.2429 15.7367 15.7367 15.8359 15.8359 k = 0.2500-0.1443 0.2041 ( 1523 PWs) bands (ev): -16.7117 -16.7117 -6.4465 -6.4465 -3.0691 -3.0691 -1.0891 -1.0891 -1.0857 -1.0857 7.5256 7.5256 8.4784 8.4784 8.6030 8.6030 11.8959 11.8959 14.3098 14.3098 15.8661 15.8661 15.9672 15.9672 k = 0.2586-0.1493 0.2112 ( 1519 PWs) bands (ev): -16.7019 -16.7019 -6.4527 -6.4527 -3.0903 -3.0903 -1.1306 -1.1306 -1.1042 -1.1042 7.5521 7.5521 8.4848 8.4848 8.6115 8.6115 11.8304 11.8304 14.3758 14.3758 15.9970 15.9970 16.1001 16.1001 k = 0.2672-0.1543 0.2182 ( 1519 PWs) bands (ev): -16.6921 -16.6921 -6.4576 -6.4576 -3.1124 -3.1124 -1.1735 -1.1735 -1.1226 -1.1226 7.5844 7.5844 8.4917 8.4917 8.6204 8.6204 11.7668 11.7668 14.4408 14.4408 16.1293 16.1293 16.2341 16.2341 k = 0.2759-0.1593 0.2252 ( 1519 PWs) bands (ev): -16.6824 -16.6824 -6.4614 -6.4614 -3.1356 -3.1356 -1.2178 -1.2178 -1.1408 -1.1408 7.6221 7.6221 8.4992 8.4992 8.6296 8.6296 11.7050 11.7050 14.5044 14.5044 16.2625 16.2625 16.3690 16.3690 k = 0.2845-0.1642 0.2323 ( 1519 PWs) bands (ev): -16.6728 -16.6728 -6.4639 -6.4639 -3.1598 -3.1598 -1.2631 -1.2631 -1.1587 -1.1587 7.6649 7.6649 8.5071 8.5071 8.6393 8.6393 11.6452 11.6452 14.5665 14.5665 16.3965 16.3965 16.5044 16.5044 k = 0.2931-0.1692 0.2393 ( 1519 PWs) bands (ev): -16.6633 -16.6633 -6.4651 -6.4651 -3.1849 -3.1849 -1.3091 -1.3091 -1.1764 -1.1764 7.7124 7.7124 8.5155 8.5155 8.6492 8.6492 11.5873 11.5873 14.6267 14.6267 16.5308 16.5308 16.6398 16.6398 k = 0.3017-0.1742 0.2464 ( 1523 PWs) bands (ev): -16.6540 -16.6540 -6.4651 -6.4651 -3.2109 -3.2109 -1.3554 -1.3554 -1.1937 -1.1937 7.7641 7.7641 8.5244 8.5244 8.6593 8.6593 11.5315 11.5315 14.6847 14.6847 16.6652 16.6652 16.7746 16.7746 k = 0.3103-0.1792 0.2534 ( 1531 PWs) bands (ev): -16.6448 -16.6448 -6.4639 -6.4639 -3.2378 -3.2378 -1.4019 -1.4019 -1.2107 -1.2107 7.8195 7.8195 8.5338 8.5338 8.6697 8.6697 11.4778 11.4778 14.7401 14.7401 16.7993 16.7993 16.9081 16.9081 k = 0.3190-0.1842 0.2604 ( 1531 PWs) bands (ev): -16.6358 -16.6358 -6.4615 -6.4615 -3.2655 -3.2655 -1.4482 -1.4482 -1.2272 -1.2272 7.8781 7.8781 8.5436 8.5436 8.6802 8.6802 11.4263 11.4263 14.7925 14.7925 16.9327 16.9327 17.0385 17.0385 k = 0.3276-0.1891 0.2675 ( 1527 PWs) bands (ev): -16.6271 -16.6271 -6.4580 -6.4580 -3.2938 -3.2938 -1.4939 -1.4939 -1.2433 -1.2433 7.9394 7.9394 8.5539 8.5539 8.6907 8.6907 11.3770 11.3770 14.8415 14.8415 17.0650 17.0650 17.1623 17.1623 k = 0.3362-0.1941 0.2745 ( 1540 PWs) bands (ev): -16.6186 -16.6186 -6.4534 -6.4534 -3.3228 -3.3228 -1.5389 -1.5389 -1.2588 -1.2588 8.0027 8.0027 8.5647 8.5647 8.7013 8.7013 11.3298 11.3298 14.8867 14.8867 17.1956 17.1956 17.2713 17.2713 k = 0.3448-0.1991 0.2816 ( 1540 PWs) bands (ev): -16.6104 -16.6104 -6.4478 -6.4478 -3.3523 -3.3523 -1.5827 -1.5827 -1.2738 -1.2738 8.0673 8.0673 8.5762 8.5762 8.7118 8.7118 11.2849 11.2849 14.9277 14.9277 17.3242 17.3242 17.3570 17.3570 k = 0.3534-0.2041 0.2886 ( 1540 PWs) bands (ev): -16.6024 -16.6024 -6.4413 -6.4413 -3.3821 -3.3821 -1.6253 -1.6253 -1.2882 -1.2882 8.1324 8.1324 8.5885 8.5885 8.7222 8.7222 11.2423 11.2423 14.9642 14.9642 17.4249 17.4249 17.4499 17.4499 k = 0.3621-0.2090 0.2956 ( 1532 PWs) bands (ev): -16.5948 -16.5948 -6.4340 -6.4340 -3.4121 -3.4121 -1.6663 -1.6663 -1.3020 -1.3020 8.1972 8.1972 8.6018 8.6018 8.7324 8.7324 11.2021 11.2021 14.9960 14.9960 17.4843 17.4843 17.5720 17.5720 k = 0.3707-0.2140 0.3027 ( 1532 PWs) bands (ev): -16.5876 -16.5876 -6.4260 -6.4260 -3.4421 -3.4421 -1.7055 -1.7055 -1.3151 -1.3151 8.2606 8.2606 8.6166 8.6166 8.7424 8.7424 11.1641 11.1641 15.0227 15.0227 17.5393 17.5393 17.6891 17.6891 k = 0.3793-0.2190 0.3097 ( 1524 PWs) bands (ev): -16.5807 -16.5807 -6.4174 -6.4174 -3.4719 -3.4719 -1.7427 -1.7427 -1.3276 -1.3276 8.3213 8.3213 8.6335 8.6335 8.7520 8.7520 11.1285 11.1285 15.0445 15.0445 17.5913 17.5913 17.7992 17.7992 k = 0.3879-0.2240 0.3167 ( 1524 PWs) bands (ev): -16.5742 -16.5742 -6.4084 -6.4084 -3.5014 -3.5014 -1.7779 -1.7779 -1.3393 -1.3393 8.3776 8.3776 8.6534 8.6534 8.7613 8.7613 11.0953 11.0953 15.0613 15.0613 17.6408 17.6408 17.8990 17.8990 k = 0.3966-0.2289 0.3238 ( 1524 PWs) bands (ev): -16.5681 -16.5681 -6.3991 -6.3991 -3.5301 -3.5301 -1.8108 -1.8108 -1.3502 -1.3502 8.4280 8.4280 8.6774 8.6774 8.7702 8.7702 11.0645 11.0645 15.0733 15.0733 17.6878 17.6878 17.9833 17.9833 k = 0.4052-0.2339 0.3308 ( 1532 PWs) bands (ev): -16.5624 -16.5624 -6.3897 -6.3897 -3.5580 -3.5580 -1.8413 -1.8413 -1.3604 -1.3604 8.4706 8.4706 8.7064 8.7064 8.7786 8.7786 11.0361 11.0361 15.0810 15.0810 17.7322 17.7322 18.0482 18.0482 k = 0.4138-0.2389 0.3379 ( 1532 PWs) bands (ev): -16.5571 -16.5571 -6.3803 -6.3803 -3.5847 -3.5847 -1.8693 -1.8693 -1.3698 -1.3698 8.5049 8.5049 8.7404 8.7404 8.7865 8.7865 11.0101 11.0101 15.0847 15.0847 17.7738 17.7738 18.0974 18.0975 k = 0.4224-0.2439 0.3449 ( 1532 PWs) bands (ev): -16.5524 -16.5524 -6.3711 -6.3711 -3.6100 -3.6100 -1.8948 -1.8948 -1.3783 -1.3783 8.5314 8.5314 8.7782 8.7782 8.7937 8.7937 10.9866 10.9866 15.0850 15.0850 17.8125 17.8125 18.1380 18.1380 k = 0.4310-0.2489 0.3519 ( 1536 PWs) bands (ev): -16.5480 -16.5480 -6.3622 -6.3622 -3.6335 -3.6335 -1.9177 -1.9177 -1.3861 -1.3861 8.5515 8.5515 8.8004 8.8004 8.8177 8.8177 10.9655 10.9655 15.0827 15.0827 17.8479 17.8479 18.1744 18.1744 k = 0.4397-0.2538 0.3590 ( 1536 PWs) bands (ev): -16.5442 -16.5442 -6.3540 -6.3540 -3.6551 -3.6551 -1.9380 -1.9380 -1.3929 -1.3929 8.5669 8.5669 8.8064 8.8064 8.8567 8.8567 10.9468 10.9468 15.0784 15.0784 17.8799 17.8799 18.2084 18.2084 k = 0.4483-0.2588 0.3660 ( 1544 PWs) bands (ev): -16.5408 -16.5408 -6.3464 -6.3464 -3.6744 -3.6744 -1.9556 -1.9556 -1.3989 -1.3989 8.5786 8.5786 8.8116 8.8116 8.8934 8.8934 10.9307 10.9307 15.0728 15.0728 17.9081 17.9081 18.2403 18.2403 k = 0.4569-0.2638 0.3731 ( 1544 PWs) bands (ev): -16.5380 -16.5380 -6.3397 -6.3397 -3.6912 -3.6912 -1.9705 -1.9705 -1.4039 -1.4039 8.5876 8.5876 8.8161 8.8161 8.9265 8.9265 10.9170 10.9170 15.0667 15.0667 17.9324 17.9324 18.2695 18.2695 k = 0.4655-0.2688 0.3801 ( 1544 PWs) bands (ev): -16.5356 -16.5356 -6.3340 -6.3340 -3.7053 -3.7053 -1.9827 -1.9827 -1.4081 -1.4081 8.5945 8.5945 8.8199 8.8199 8.9547 8.9547 10.9058 10.9058 15.0607 15.0607 17.9526 17.9526 18.2952 18.2952 k = 0.4741-0.2737 0.3871 ( 1536 PWs) bands (ev): -16.5338 -16.5338 -6.3294 -6.3294 -3.7164 -3.7164 -1.9922 -1.9922 -1.4113 -1.4113 8.5996 8.5996 8.8228 8.8228 8.9774 8.9774 10.8970 10.8970 15.0553 15.0553 17.9685 17.9685 18.3165 18.3165 k = 0.4828-0.2787 0.3942 ( 1528 PWs) bands (ev): -16.5325 -16.5325 -6.3261 -6.3261 -3.7245 -3.7245 -1.9990 -1.9990 -1.4136 -1.4136 8.6031 8.6031 8.8249 8.8249 8.9940 8.9940 10.8908 10.8908 15.0512 15.0512 17.9800 17.9800 18.3324 18.3324 k = 0.4914-0.2837 0.4012 ( 1524 PWs) bands (ev): -16.5317 -16.5317 -6.3240 -6.3240 -3.7294 -3.7294 -2.0030 -2.0030 -1.4150 -1.4150 8.6051 8.6051 8.8262 8.8262 9.0041 9.0041 10.8871 10.8871 15.0485 15.0485 17.9869 17.9869 18.3423 18.3423 k = 0.5000-0.2887 0.4082 ( 1524 PWs) bands (ev): -16.5314 -16.5314 -6.3233 -6.3233 -3.7310 -3.7310 -2.0044 -2.0044 -1.4155 -1.4155 8.6058 8.6058 8.8266 8.8266 9.0075 9.0075 10.8858 10.8858 15.0476 15.0476 17.9892 17.9892 18.3457 18.3457 k = 0.5000-0.2887 0.4082 ( 1524 PWs) bands (ev): -16.5314 -16.5314 -6.3233 -6.3233 -3.7310 -3.7310 -2.0044 -2.0044 -1.4155 -1.4155 8.6058 8.6058 8.8266 8.8266 9.0075 9.0075 10.8858 10.8858 15.0476 15.0476 17.9892 17.9892 18.3457 18.3457 k = 0.5000-0.2787 0.4153 ( 1524 PWs) bands (ev): -16.5314 -16.5314 -6.3240 -6.3240 -3.7305 -3.7305 -2.0039 -2.0039 -1.4151 -1.4151 8.6039 8.6039 8.8243 8.8243 9.0068 9.0068 10.8898 10.8898 15.0510 15.0510 17.9910 17.9910 18.2957 18.2957 k = 0.5000-0.2688 0.4223 ( 1528 PWs) bands (ev): -16.5314 -16.5314 -6.3262 -6.3262 -3.7288 -3.7288 -2.0023 -2.0023 -1.4140 -1.4140 8.5981 8.5981 8.8174 8.8174 9.0049 9.0049 10.9018 10.9018 15.0611 15.0611 17.9959 17.9959 18.1797 18.1797 k = 0.5000-0.2588 0.4294 ( 1536 PWs) bands (ev): -16.5313 -16.5313 -6.3297 -6.3297 -3.7261 -3.7261 -1.9998 -1.9998 -1.4121 -1.4121 8.5880 8.5880 8.8064 8.8064 9.0018 9.0018 10.9218 10.9218 15.0776 15.0776 17.9917 17.9917 18.0483 18.0483 k = 0.5000-0.2489 0.4364 ( 1536 PWs) bands (ev): -16.5312 -16.5312 -6.3346 -6.3346 -3.7223 -3.7223 -1.9965 -1.9965 -1.4094 -1.4094 8.5732 8.5732 8.7922 8.7922 8.9977 8.9977 10.9495 10.9495 15.1002 15.1002 17.8660 17.8660 18.0298 18.0298 k = 0.5000-0.2389 0.4434 ( 1542 PWs) bands (ev): -16.5310 -16.5310 -6.3407 -6.3407 -3.7175 -3.7175 -1.9925 -1.9925 -1.4057 -1.4057 8.5529 8.5529 8.7758 8.7758 8.9928 8.9928 10.9849 10.9849 15.1284 15.1284 17.7024 17.7024 18.0463 18.0463 k = 0.5000-0.2289 0.4505 ( 1544 PWs) bands (ev): -16.5308 -16.5308 -6.3480 -6.3480 -3.7118 -3.7118 -1.9879 -1.9879 -1.4009 -1.4009 8.5265 8.5265 8.7584 8.7584 8.9873 8.9873 11.0278 11.0278 15.1616 15.1616 17.5329 17.5329 18.0685 18.0685 k = 0.5000-0.2190 0.4575 ( 1542 PWs) bands (ev): -16.5306 -16.5306 -6.3563 -6.3563 -3.7053 -3.7053 -1.9830 -1.9830 -1.3950 -1.3950 8.4935 8.4935 8.7414 8.7414 8.9812 8.9812 11.0778 11.0778 15.1992 15.1992 17.3602 17.3602 18.0951 18.0951 k = 0.5000-0.2090 0.4646 ( 1538 PWs) bands (ev): -16.5304 -16.5304 -6.3656 -6.3656 -3.6979 -3.6979 -1.9781 -1.9781 -1.3879 -1.3879 8.4539 8.4539 8.7254 8.7254 8.9747 8.9747 11.1349 11.1349 15.2405 15.2405 17.1852 17.1852 18.1255 18.1255 k = 0.5000-0.1991 0.4716 ( 1546 PWs) bands (ev): -16.5301 -16.5301 -6.3757 -6.3757 -3.6900 -3.6900 -1.9732 -1.9732 -1.3795 -1.3795 8.4082 8.4082 8.7108 8.7108 8.9678 8.9678 11.1987 11.1987 15.2846 15.2846 17.0087 17.0087 18.1595 18.1595 k = 0.5000-0.1891 0.4786 ( 1540 PWs) bands (ev): -16.5298 -16.5298 -6.3865 -6.3865 -3.6815 -3.6815 -1.9687 -1.9687 -1.3696 -1.3696 8.3572 8.3572 8.6979 8.6979 8.9605 8.9605 11.2690 11.2690 15.3308 15.3308 16.8310 16.8310 18.1970 18.1970 k = 0.5000-0.1792 0.4857 ( 1540 PWs) bands (ev): -16.5295 -16.5295 -6.3978 -6.3978 -3.6725 -3.6725 -1.9647 -1.9647 -1.3583 -1.3583 8.3020 8.3020 8.6864 8.6864 8.9528 8.9528 11.3456 11.3456 15.3784 15.3784 16.6525 16.6525 18.2375 18.2375 k = 0.5000-0.1692 0.4927 ( 1540 PWs) bands (ev): -16.5292 -16.5292 -6.4095 -6.4095 -3.6632 -3.6632 -1.9613 -1.9613 -1.3456 -1.3456 8.2437 8.2437 8.6762 8.6762 8.9449 8.9449 11.4282 11.4282 15.4267 15.4267 16.4735 16.4735 18.2807 18.2807 k = 0.5000-0.1593 0.4998 ( 1536 PWs) bands (ev): -16.5289 -16.5289 -6.4214 -6.4214 -3.6536 -3.6536 -1.9586 -1.9586 -1.3316 -1.3316 8.1832 8.1832 8.6673 8.6673 8.9367 8.9367 11.5165 11.5165 15.4750 15.4750 16.2942 16.2942 18.3262 18.3262 k = 0.5000-0.1493 0.5068 ( 1532 PWs) bands (ev): -16.5285 -16.5285 -6.4334 -6.4334 -3.6439 -3.6439 -1.9568 -1.9568 -1.3164 -1.3164 8.1215 8.1215 8.6595 8.6595 8.9284 8.9284 11.6104 11.6104 15.5227 15.5227 16.1149 16.1149 18.3736 18.3736 k = 0.5000-0.1394 0.5138 ( 1536 PWs) bands (ev): -16.5282 -16.5282 -6.4454 -6.4454 -3.6343 -3.6343 -1.9558 -1.9558 -1.3002 -1.3002 8.0596 8.0596 8.6526 8.6526 8.9199 8.9199 11.7096 11.7096 15.5691 15.5691 15.9358 15.9358 18.4222 18.4222 k = 0.5000-0.1294 0.5209 ( 1536 PWs) bands (ev): -16.5278 -16.5278 -6.4572 -6.4572 -3.6247 -3.6247 -1.9556 -1.9556 -1.2832 -1.2832 7.9982 7.9982 8.6468 8.6468 8.9113 8.9113 11.8139 11.8139 15.6140 15.6140 15.7571 15.7571 18.4715 18.4715 k = 0.5000-0.1195 0.5279 ( 1532 PWs) bands (ev): -16.5275 -16.5275 -6.4687 -6.4687 -3.6153 -3.6153 -1.9561 -1.9561 -1.2658 -1.2658 7.9382 7.9382 8.6417 8.6417 8.9029 8.9029 11.9231 11.9231 15.5789 15.5789 15.6568 15.6568 18.5209 18.5209 k = 0.5000-0.1095 0.5349 ( 1532 PWs) bands (ev): -16.5272 -16.5272 -6.4797 -6.4797 -3.6062 -3.6062 -1.9573 -1.9573 -1.2481 -1.2481 7.8803 7.8803 8.6375 8.6375 8.8945 8.8945 12.0370 12.0370 15.4016 15.4016 15.6971 15.6971 18.5697 18.5697 k = 0.5000-0.0995 0.5420 ( 1536 PWs) bands (ev): -16.5269 -16.5269 -6.4902 -6.4902 -3.5975 -3.5975 -1.9590 -1.9590 -1.2305 -1.2305 7.8251 7.8251 8.6341 8.6341 8.8863 8.8863 12.1555 12.1555 15.2252 15.2252 15.7346 15.7346 18.6172 18.6172 k = 0.5000-0.0896 0.5490 ( 1536 PWs) bands (ev): -16.5266 -16.5266 -6.5000 -6.5000 -3.5893 -3.5893 -1.9610 -1.9610 -1.2133 -1.2133 7.7733 7.7733 8.6313 8.6313 8.8784 8.8784 12.2783 12.2783 15.0500 15.0500 15.7691 15.7691 18.6628 18.6628 k = 0.5000-0.0796 0.5561 ( 1532 PWs) bands (ev): -16.5263 -16.5263 -6.5091 -6.5091 -3.5817 -3.5817 -1.9633 -1.9633 -1.1970 -1.1970 7.7254 7.7254 8.6292 8.6292 8.8709 8.8709 12.4053 12.4053 14.8760 14.8760 15.8005 15.8005 18.7057 18.7057 k = 0.5000-0.0697 0.5631 ( 1528 PWs) bands (ev): -16.5261 -16.5261 -6.5173 -6.5173 -3.5748 -3.5748 -1.9656 -1.9656 -1.1817 -1.1817 7.6819 7.6819 8.6276 8.6276 8.8640 8.8640 12.5363 12.5363 14.7036 14.7036 15.8284 15.8284 18.7454 18.7454 k = 0.5000-0.0597 0.5701 ( 1532 PWs) bands (ev): -16.5259 -16.5259 -6.5245 -6.5245 -3.5686 -3.5686 -1.9680 -1.9680 -1.1678 -1.1678 7.6433 7.6433 8.6265 8.6265 8.8576 8.8576 12.6711 12.6711 14.5329 14.5329 15.8528 15.8528 18.7811 18.7811 k = 0.5000-0.0498 0.5772 ( 1536 PWs) bands (ev): -16.5257 -16.5257 -6.5308 -6.5308 -3.5633 -3.5633 -1.9702 -1.9702 -1.1555 -1.1555 7.6099 7.6099 8.6257 8.6257 8.8520 8.8520 12.8096 12.8096 14.3639 14.3639 15.8737 15.8737 18.8123 18.8123 k = 0.5000-0.0398 0.5842 ( 1536 PWs) bands (ev): -16.5255 -16.5255 -6.5360 -6.5360 -3.5588 -3.5588 -1.9722 -1.9722 -1.1451 -1.1451 7.5822 7.5822 8.6253 8.6253 8.8472 8.8472 12.9517 12.9517 14.1970 14.1970 15.8908 15.8908 18.8386 18.8386 k = 0.5000-0.0299 0.5913 ( 1540 PWs) bands (ev): -16.5254 -16.5254 -6.5401 -6.5401 -3.5553 -3.5553 -1.9738 -1.9738 -1.1368 -1.1368 7.5603 7.5603 8.6250 8.6250 8.8434 8.8434 13.0971 13.0971 14.0322 14.0322 15.9042 15.9042 18.8597 18.8597 k = 0.5000-0.0199 0.5983 ( 1540 PWs) bands (ev): -16.5253 -16.5253 -6.5431 -6.5431 -3.5527 -3.5527 -1.9750 -1.9750 -1.1308 -1.1308 7.5445 7.5445 8.6249 8.6249 8.8406 8.8406 13.2458 13.2458 13.8697 13.8697 15.9138 15.9138 18.8752 18.8752 k = 0.5000-0.0100 0.6053 ( 1540 PWs) bands (ev): -16.5253 -16.5253 -6.5449 -6.5449 -3.5512 -3.5512 -1.9758 -1.9758 -1.1271 -1.1271 7.5349 7.5349 8.6248 8.6248 8.8389 8.8389 13.3975 13.3975 13.7097 13.7097 15.9195 15.9195 18.8853 18.8853 k = 0.5000 0.0000 0.6124 ( 1540 PWs) bands (ev): -16.5252 -16.5252 -6.5455 -6.5455 -3.5507 -3.5507 -1.9760 -1.9760 -1.1259 -1.1259 7.5317 7.5317 8.6248 8.6248 8.8383 8.8383 13.5476 13.5476 13.5569 13.5569 15.9215 15.9215 18.8894 18.8894 k = 0.5000 0.0000 0.6124 ( 1540 PWs) bands (ev): -16.5252 -16.5252 -6.5455 -6.5455 -3.5507 -3.5507 -1.9760 -1.9760 -1.1259 -1.1259 7.5317 7.5317 8.6248 8.6248 8.8383 8.8383 13.5476 13.5476 13.5569 13.5569 15.9215 15.9215 18.8894 18.8894 k = 0.4940 0.0103 0.6124 ( 1540 PWs) bands (ev): -16.5253 -16.5253 -6.5455 -6.5455 -3.5504 -3.5504 -1.9752 -1.9752 -1.1264 -1.1264 7.5330 7.5330 8.6238 8.6238 8.8376 8.8376 13.4462 13.4462 13.6611 13.6611 15.9221 15.9221 18.8856 18.8856 k = 0.4881 0.0206 0.6124 ( 1540 PWs) bands (ev): -16.5255 -16.5255 -6.5456 -6.5456 -3.5497 -3.5497 -1.9729 -1.9729 -1.1280 -1.1280 7.5368 7.5368 8.6206 8.6206 8.8355 8.8355 13.3442 13.3442 13.7716 13.7716 15.9239 15.9239 18.8707 18.8707 k = 0.4821 0.0309 0.6124 ( 1544 PWs) bands (ev): -16.5258 -16.5258 -6.5458 -6.5458 -3.5486 -3.5486 -1.9690 -1.9690 -1.1308 -1.1308 7.5431 7.5431 8.6149 8.6149 8.8324 8.8324 13.2462 13.2462 13.8838 13.8838 15.9271 15.9271 18.8446 18.8446 k = 0.4762 0.0412 0.6124 ( 1539 PWs) bands (ev): -16.5261 -16.5261 -6.5461 -6.5461 -3.5472 -3.5472 -1.9637 -1.9637 -1.1347 -1.1347 7.5519 7.5519 8.6063 8.6063 8.8289 8.8289 13.1525 13.1525 13.9975 13.9975 15.9317 15.9317 18.8077 18.8077 k = 0.4702 0.0515 0.6124 ( 1535 PWs) bands (ev): -16.5266 -16.5266 -6.5465 -6.5465 -3.5455 -3.5455 -1.9569 -1.9569 -1.1396 -1.1396 7.5632 7.5632 8.5946 8.5946 8.8252 8.8252 13.0634 13.0634 14.1124 14.1124 15.9378 15.9378 18.7605 18.7605 k = 0.4643 0.0619 0.6124 ( 1529 PWs) bands (ev): -16.5271 -16.5271 -6.5469 -6.5469 -3.5436 -3.5436 -1.9487 -1.9487 -1.1457 -1.1457 7.5770 7.5770 8.5795 8.5795 8.8218 8.8218 12.9789 12.9789 14.2283 14.2283 15.9452 15.9452 18.7036 18.7036 k = 0.4583 0.0722 0.6124 ( 1529 PWs) bands (ev): -16.5276 -16.5276 -6.5474 -6.5474 -3.5415 -3.5415 -1.9392 -1.9392 -1.1528 -1.1528 7.5931 7.5931 8.5609 8.5609 8.8188 8.8188 12.8994 12.8994 14.3447 14.3447 15.9539 15.9539 18.6378 18.6378 k = 0.4524 0.0825 0.6124 ( 1531 PWs) bands (ev): -16.5282 -16.5282 -6.5479 -6.5479 -3.5395 -3.5395 -1.9287 -1.9287 -1.1609 -1.1609 7.6115 7.6115 8.5390 8.5390 8.8164 8.8164 12.8248 12.8248 14.4613 14.4613 15.9638 15.9638 18.5641 18.5641 k = 0.4464 0.0928 0.6124 ( 1533 PWs) bands (ev): -16.5288 -16.5288 -6.5485 -6.5485 -3.5373 -3.5373 -1.9171 -1.9171 -1.1699 -1.1699 7.6322 7.6322 8.5140 8.5140 8.8146 8.8146 12.7553 12.7553 14.5776 14.5776 15.9747 15.9747 18.4839 18.4839 k = 0.4405 0.1031 0.6124 ( 1535 PWs) bands (ev): -16.5294 -16.5294 -6.5491 -6.5491 -3.5353 -3.5353 -1.9047 -1.9047 -1.1796 -1.1796 7.6549 7.6549 8.4860 8.4860 8.8134 8.8134 12.6910 12.6910 14.6931 14.6931 15.9863 15.9863 18.3983 18.3983 k = 0.4345 0.1134 0.6124 ( 1535 PWs) bands (ev): -16.5300 -16.5300 -6.5497 -6.5497 -3.5332 -3.5332 -1.8918 -1.8918 -1.1899 -1.1899 7.6797 7.6797 8.4556 8.4556 8.8127 8.8127 12.6321 12.6321 14.8070 14.8070 15.9984 15.9984 18.3089 18.3089 k = 0.4286 0.1237 0.6124 ( 1531 PWs) bands (ev): -16.5305 -16.5305 -6.5502 -6.5502 -3.5313 -3.5313 -1.8785 -1.8785 -1.2006 -1.2006 7.7063 7.7063 8.4230 8.4230 8.8123 8.8123 12.5785 12.5785 14.9185 14.9185 16.0107 16.0107 18.2173 18.2173 k = 0.4226 0.1340 0.6124 ( 1531 PWs) bands (ev): -16.5311 -16.5311 -6.5508 -6.5508 -3.5296 -3.5296 -1.8651 -1.8651 -1.2114 -1.2114 7.7345 7.7345 8.3887 8.3887 8.8123 8.8123 12.5304 12.5304 15.0266 15.0266 16.0229 16.0229 18.1252 18.1252 k = 0.4167 0.1443 0.6124 ( 1520 PWs) bands (ev): -16.5316 -16.5316 -6.5514 -6.5514 -3.5279 -3.5279 -1.8521 -1.8521 -1.2222 -1.2222 7.7641 7.7641 8.3533 8.3533 8.8124 8.8124 12.4878 12.4878 15.1299 15.1299 16.0347 16.0347 18.0346 18.0346 k = 0.4107 0.1546 0.6124 ( 1525 PWs) bands (ev): -16.5320 -16.5320 -6.5518 -6.5518 -3.5265 -3.5265 -1.8396 -1.8396 -1.2325 -1.2325 7.7948 7.7948 8.3171 8.3171 8.8127 8.8127 12.4508 12.4508 15.2269 15.2269 16.0458 16.0458 17.9476 17.9476 k = 0.4048 0.1650 0.6124 ( 1525 PWs) bands (ev): -16.5324 -16.5324 -6.5523 -6.5523 -3.5253 -3.5253 -1.8281 -1.8281 -1.2421 -1.2421 7.8260 7.8260 8.2809 8.2809 8.8130 8.8130 12.4194 12.4194 15.3155 15.3155 16.0557 16.0557 17.8666 17.8666 k = 0.3988 0.1753 0.6124 ( 1528 PWs) bands (ev): -16.5327 -16.5327 -6.5527 -6.5527 -3.5242 -3.5242 -1.8179 -1.8179 -1.2507 -1.2507 7.8571 7.8571 8.2456 8.2456 8.8133 8.8133 12.3937 12.3937 15.3935 15.3935 16.0643 16.0643 17.7943 17.7943 k = 0.3929 0.1856 0.6124 ( 1528 PWs) bands (ev): -16.5330 -16.5330 -6.5530 -6.5530 -3.5234 -3.5234 -1.8096 -1.8096 -1.2578 -1.2578 7.8868 7.8868 8.2125 8.2125 8.8136 8.8136 12.3737 12.3737 15.4583 15.4583 16.0712 16.0712 17.7337 17.7337 k = 0.3869 0.1959 0.6124 ( 1528 PWs) bands (ev): -16.5332 -16.5332 -6.5532 -6.5532 -3.5228 -3.5228 -1.8033 -1.8033 -1.2631 -1.2631 7.9130 7.9130 8.1838 8.1838 8.8139 8.8139 12.3593 12.3593 15.5071 15.5071 16.0763 16.0763 17.6877 17.6877 k = 0.3810 0.2062 0.6124 ( 1526 PWs) bands (ev): -16.5333 -16.5333 -6.5533 -6.5533 -3.5225 -3.5225 -1.7994 -1.7994 -1.2664 -1.2664 7.9321 7.9321 8.1631 8.1631 8.8140 8.8140 12.3507 12.3507 15.5376 15.5376 16.0794 16.0794 17.6588 17.6588 k = 0.3750 0.2165 0.6124 ( 1528 PWs) bands (ev): -16.5333 -16.5333 -6.5534 -6.5534 -3.5224 -3.5224 -1.7981 -1.7981 -1.2675 -1.2675 7.9394 7.9394 8.1554 8.1554 8.8140 8.8140 12.3478 12.3478 15.5480 15.5480 16.0805 16.0805 17.6489 17.6489 k = 0.3750 0.2165 0.6124 ( 1528 PWs) bands (ev): -16.5333 -16.5333 -6.5534 -6.5534 -3.5224 -3.5224 -1.7981 -1.7981 -1.2675 -1.2675 7.9394 7.9394 8.1554 8.1554 8.8140 8.8140 12.3478 12.3478 15.5480 15.5480 16.0805 16.0805 17.6489 17.6489 k = 0.3689 0.2130 0.6023 ( 1526 PWs) bands (ev): -16.5345 -16.5345 -6.5698 -6.5698 -3.5039 -3.5039 -1.7787 -1.7787 -1.2536 -1.2536 7.8889 7.8889 8.1089 8.1089 8.7990 8.7990 12.4762 12.4762 15.4266 15.4266 16.1464 16.1464 17.5506 17.5506 k = 0.3627 0.2094 0.5923 ( 1528 PWs) bands (ev): -16.5358 -16.5358 -6.5859 -6.5859 -3.4850 -3.4850 -1.7588 -1.7588 -1.2392 -1.2392 7.8388 7.8388 8.0630 8.0630 8.7837 8.7837 12.6074 12.6074 15.3082 15.3082 16.2085 16.2085 17.4510 17.4510 k = 0.3566 0.2059 0.5823 ( 1524 PWs) bands (ev): -16.5374 -16.5374 -6.6015 -6.6015 -3.4657 -3.4657 -1.7382 -1.7382 -1.2243 -1.2243 7.7896 7.7896 8.0177 8.0177 8.7683 8.7683 12.7409 12.7409 15.1927 15.1927 16.2662 16.2662 17.3504 17.3504 k = 0.3504 0.2023 0.5722 ( 1524 PWs) bands (ev): -16.5393 -16.5393 -6.6166 -6.6166 -3.4460 -3.4460 -1.7170 -1.7170 -1.2091 -1.2091 7.7413 7.7413 7.9733 7.9733 8.7528 8.7528 12.8764 12.8764 15.0802 15.0802 16.3186 16.3186 17.2492 17.2492 k = 0.3443 0.1988 0.5622 ( 1516 PWs) bands (ev): -16.5414 -16.5414 -6.6311 -6.6311 -3.4261 -3.4261 -1.6953 -1.6953 -1.1936 -1.1936 7.6943 7.6943 7.9300 7.9300 8.7372 8.7372 13.0132 13.0132 14.9707 14.9707 16.3649 16.3649 17.1476 17.1476 k = 0.3381 0.1952 0.5521 ( 1516 PWs) bands (ev): -16.5437 -16.5437 -6.6448 -6.6448 -3.4059 -3.4059 -1.6731 -1.6731 -1.1778 -1.1778 7.6486 7.6486 7.8879 7.8879 8.7216 8.7216 13.1508 13.1508 14.8642 14.8642 16.4043 16.4043 17.0460 17.0460 k = 0.3320 0.1917 0.5421 ( 1516 PWs) bands (ev): -16.5464 -16.5464 -6.6576 -6.6576 -3.3856 -3.3856 -1.6505 -1.6505 -1.1617 -1.1617 7.6046 7.6046 7.8472 7.8472 8.7060 8.7060 13.2886 13.2886 14.7609 14.7609 16.4363 16.4363 16.9449 16.9449 k = 0.3258 0.1881 0.5321 ( 1516 PWs) bands (ev): -16.5494 -16.5494 -6.6696 -6.6696 -3.3651 -3.3651 -1.6274 -1.6274 -1.1455 -1.1455 7.5623 7.5623 7.8082 7.8082 8.6905 8.6905 13.4259 13.4259 14.6606 14.6606 16.4598 16.4598 16.8449 16.8449 k = 0.3197 0.1846 0.5220 ( 1516 PWs) bands (ev): -16.5527 -16.5527 -6.6805 -6.6805 -3.3445 -3.3445 -1.6039 -1.6039 -1.1291 -1.1291 7.5220 7.5220 7.7708 7.7708 8.6751 8.6751 13.5620 13.5620 14.5635 14.5635 16.4734 16.4734 16.7475 16.7475 k = 0.3135 0.1810 0.5120 ( 1524 PWs) bands (ev): -16.5563 -16.5563 -6.6904 -6.6904 -3.3239 -3.3239 -1.5802 -1.5802 -1.1126 -1.1126 7.4838 7.4838 7.7354 7.7354 8.6600 8.6600 13.6961 13.6961 14.4696 14.4696 16.4735 16.4735 16.6566 16.6566 k = 0.3074 0.1775 0.5019 ( 1524 PWs) bands (ev): -16.5603 -16.5603 -6.6991 -6.6991 -3.3034 -3.3034 -1.5561 -1.5561 -1.0960 -1.0960 7.4479 7.4479 7.7020 7.7020 8.6450 8.6450 13.8273 13.8273 14.3788 14.3788 16.4487 16.4487 16.5837 16.5837 k = 0.3012 0.1739 0.4919 ( 1520 PWs) bands (ev): -16.5645 -16.5645 -6.7066 -6.7066 -3.2829 -3.2829 -1.5318 -1.5318 -1.0795 -1.0795 7.4144 7.4144 7.6707 7.6707 8.6304 8.6304 13.9549 13.9549 14.2914 14.2914 16.3864 16.3864 16.5422 16.5422 k = 0.2951 0.1704 0.4819 ( 1520 PWs) bands (ev): -16.5692 -16.5692 -6.7128 -6.7128 -3.2625 -3.2625 -1.5072 -1.5072 -1.0630 -1.0630 7.3834 7.3834 7.6418 7.6418 8.6162 8.6162 14.0773 14.0773 14.2077 14.2077 16.3008 16.3008 16.5182 16.5182 k = 0.2889 0.1668 0.4718 ( 1528 PWs) bands (ev): -16.5741 -16.5741 -6.7178 -6.7178 -3.2423 -3.2423 -1.4825 -1.4825 -1.0466 -1.0466 7.3550 7.3550 7.6153 7.6153 8.6023 8.6023 14.1235 14.1235 14.1978 14.1978 16.2078 16.2078 16.4969 16.4969 k = 0.2828 0.1633 0.4618 ( 1528 PWs) bands (ev): -16.5795 -16.5795 -6.7214 -6.7214 -3.2224 -3.2224 -1.4577 -1.4577 -1.0304 -1.0304 7.3294 7.3294 7.5913 7.5913 8.5888 8.5888 14.0470 14.0470 14.3073 14.3073 16.1127 16.1127 16.4737 16.4737 k = 0.2766 0.1597 0.4518 ( 1524 PWs) bands (ev): -16.5851 -16.5851 -6.7236 -6.7236 -3.2027 -3.2027 -1.4328 -1.4328 -1.0144 -1.0144 7.3066 7.3066 7.5699 7.5699 8.5759 8.5759 13.9727 13.9727 14.4103 14.4103 16.0173 16.0173 16.4477 16.4477 k = 0.2705 0.1562 0.4417 ( 1524 PWs) bands (ev): -16.5911 -16.5911 -6.7244 -6.7244 -3.1833 -3.1833 -1.4078 -1.4078 -0.9986 -0.9986 7.2867 7.2867 7.5512 7.5512 8.5635 8.5635 13.9015 13.9015 14.5048 14.5048 15.9225 15.9225 16.4190 16.4190 k = 0.2643 0.1526 0.4317 ( 1528 PWs) bands (ev): -16.5974 -16.5974 -6.7237 -6.7237 -3.1643 -3.1643 -1.3829 -1.3829 -0.9831 -0.9831 7.2698 7.2698 7.5352 7.5352 8.5517 8.5517 13.8336 13.8336 14.5895 14.5895 15.8285 15.8286 16.3881 16.3881 k = 0.2582 0.1491 0.4216 ( 1528 PWs) bands (ev): -16.6041 -16.6041 -6.7217 -6.7217 -3.1457 -3.1457 -1.3579 -1.3579 -0.9679 -0.9679 7.2560 7.2560 7.5221 7.5221 8.5405 8.5405 13.7690 13.7690 14.6636 14.6636 15.7357 15.7357 16.3557 16.3557 k = 0.2520 0.1455 0.4116 ( 1528 PWs) bands (ev): -16.6111 -16.6111 -6.7182 -6.7182 -3.1276 -3.1276 -1.3331 -1.3331 -0.9531 -0.9531 7.2452 7.2452 7.5119 7.5119 8.5300 8.5300 13.7078 13.7078 14.7260 14.7260 15.6442 15.6442 16.3223 16.3223 k = 0.2459 0.1420 0.4016 ( 1530 PWs) bands (ev): -16.6183 -16.6183 -6.7133 -6.7133 -3.1099 -3.1099 -1.3084 -1.3084 -0.9387 -0.9387 7.2377 7.2377 7.5046 7.5046 8.5202 8.5202 13.6500 13.6500 14.7763 14.7763 15.5541 15.5541 16.2883 16.2883 k = 0.2398 0.1384 0.3915 ( 1530 PWs) bands (ev): -16.6259 -16.6259 -6.7070 -6.7070 -3.0928 -3.0928 -1.2838 -1.2838 -0.9247 -0.9247 7.2333 7.2333 7.5003 7.5003 8.5110 8.5110 13.5956 13.5956 14.8138 14.8138 15.4655 15.4655 16.2538 16.2538 k = 0.2336 0.1349 0.3815 ( 1530 PWs) bands (ev): -16.6337 -16.6337 -6.6993 -6.6993 -3.0762 -3.0762 -1.2594 -1.2594 -0.9112 -0.9112 7.2322 7.2322 7.4989 7.4989 8.5026 8.5026 13.5447 13.5447 14.8385 14.8385 15.3786 15.3786 16.2188 16.2188 k = 0.2275 0.1313 0.3714 ( 1532 PWs) bands (ev): -16.6418 -16.6418 -6.6902 -6.6902 -3.0601 -3.0601 -1.2353 -1.2353 -0.8982 -0.8982 7.2343 7.2343 7.5005 7.5005 8.4950 8.4950 13.4973 13.4973 14.8506 14.8506 15.2933 15.2933 16.1829 16.1829 k = 0.2213 0.1278 0.3614 ( 1532 PWs) bands (ev): -16.6502 -16.6502 -6.6799 -6.6799 -3.0447 -3.0447 -1.2114 -1.2114 -0.8857 -0.8857 7.2396 7.2396 7.5051 7.5051 8.4881 8.4881 13.4534 13.4534 14.8505 14.8505 15.2098 15.2098 16.1455 16.1455 k = 0.2152 0.1242 0.3514 ( 1532 PWs) bands (ev): -16.6587 -16.6587 -6.6682 -6.6682 -3.0299 -3.0299 -1.1878 -1.1878 -0.8737 -0.8737 7.2482 7.2482 7.5126 7.5126 8.4819 8.4819 13.4130 13.4130 14.8391 14.8391 15.1281 15.1281 16.1057 16.1057 k = 0.2090 0.1207 0.3413 ( 1538 PWs) bands (ev): -16.6675 -16.6675 -6.6553 -6.6553 -3.0158 -3.0158 -1.1645 -1.1645 -0.8623 -0.8623 7.2601 7.2601 7.5231 7.5231 8.4766 8.4766 13.3761 13.3761 14.8171 14.8171 15.0482 15.0482 16.0626 16.0626 k = 0.2029 0.1171 0.3313 ( 1538 PWs) bands (ev): -16.6764 -16.6764 -6.6412 -6.6412 -3.0023 -3.0023 -1.1416 -1.1416 -0.8514 -0.8514 7.2751 7.2751 7.5364 7.5364 8.4720 8.4720 13.3428 13.3428 14.7858 14.7858 14.9703 14.9703 16.0151 16.0151 k = 0.1967 0.1136 0.3212 ( 1534 PWs) bands (ev): -16.6855 -16.6855 -6.6260 -6.6260 -2.9895 -2.9895 -1.1191 -1.1191 -0.8411 -0.8411 7.2933 7.2933 7.5526 7.5526 8.4682 8.4682 13.3131 13.3131 14.7462 14.7462 14.8943 14.8943 15.9624 15.9624 k = 0.1906 0.1100 0.3112 ( 1530 PWs) bands (ev): -16.6947 -16.6947 -6.6098 -6.6098 -2.9774 -2.9774 -1.0970 -1.0970 -0.8313 -0.8313 7.3146 7.3146 7.5715 7.5715 8.4651 8.4651 13.2870 13.2870 14.6993 14.6993 14.8204 14.8204 15.9036 15.9036 k = 0.1844 0.1065 0.3012 ( 1526 PWs) bands (ev): -16.7040 -16.7040 -6.5926 -6.5926 -2.9659 -2.9659 -1.0754 -1.0754 -0.8222 -0.8222 7.3390 7.3390 7.5930 7.5930 8.4627 8.4627 13.2644 13.2644 14.6461 14.6461 14.7485 14.7485 15.8382 15.8382 k = 0.1783 0.1029 0.2911 ( 1526 PWs) bands (ev): -16.7133 -16.7133 -6.5745 -6.5745 -2.9552 -2.9552 -1.0543 -1.0543 -0.8135 -0.8135 7.3663 7.3663 7.6171 7.6171 8.4610 8.4610 13.2455 13.2455 14.5874 14.5874 14.6788 14.6788 15.7658 15.7658 k = 0.1721 0.0994 0.2811 ( 1518 PWs) bands (ev): -16.7227 -16.7227 -6.5557 -6.5557 -2.9451 -2.9451 -1.0336 -1.0336 -0.8055 -0.8055 7.3966 7.3966 7.6437 7.6437 8.4600 8.4600 13.2302 13.2302 14.5239 14.5239 14.6111 14.6111 15.6863 15.6863 k = 0.1660 0.0958 0.2711 ( 1518 PWs) bands (ev): -16.7322 -16.7322 -6.5361 -6.5361 -2.9357 -2.9357 -1.0135 -1.0135 -0.7979 -0.7979 7.4296 7.4296 7.6726 7.6726 8.4596 8.4596 13.2185 13.2185 14.4563 14.4563 14.5456 14.5456 15.6001 15.6001 k = 0.1598 0.0923 0.2610 ( 1516 PWs) bands (ev): -16.7415 -16.7415 -6.5159 -6.5159 -2.9270 -2.9270 -0.9939 -0.9939 -0.7909 -0.7909 7.4653 7.4653 7.7036 7.7036 8.4598 8.4598 13.2103 13.2103 14.3850 14.3850 14.4822 14.4822 15.5076 15.5076 k = 0.1537 0.0887 0.2510 ( 1508 PWs) bands (ev): -16.7509 -16.7509 -6.4951 -6.4951 -2.9189 -2.9189 -0.9749 -0.9749 -0.7844 -0.7844 7.5035 7.5035 7.7367 7.7367 8.4605 8.4605 13.2057 13.2057 14.3106 14.3106 14.4210 14.4210 15.4097 15.4097 k = 0.1475 0.0852 0.2409 ( 1508 PWs) bands (ev): -16.7602 -16.7602 -6.4740 -6.4740 -2.9115 -2.9115 -0.9565 -0.9565 -0.7785 -0.7785 7.5442 7.5442 7.7716 7.7716 8.4618 8.4618 13.2045 13.2045 14.2334 14.2334 14.3620 14.3620 15.3073 15.3073 k = 0.1414 0.0816 0.2309 ( 1512 PWs) bands (ev): -16.7693 -16.7693 -6.4525 -6.4525 -2.9047 -2.9047 -0.9387 -0.9387 -0.7730 -0.7730 7.5870 7.5870 7.8082 7.8082 8.4635 8.4635 13.2068 13.2068 14.1537 14.1537 14.3053 14.3053 15.2015 15.2015 k = 0.1352 0.0781 0.2209 ( 1508 PWs) bands (ev): -16.7784 -16.7784 -6.4309 -6.4309 -2.8985 -2.8985 -0.9215 -0.9215 -0.7679 -0.7679 7.6319 7.6319 7.8463 7.8463 8.4656 8.4656 13.2124 13.2124 14.0718 14.0718 14.2508 14.2508 15.0936 15.0936 k = 0.1291 0.0745 0.2108 ( 1512 PWs) bands (ev): -16.7872 -16.7872 -6.4092 -6.4092 -2.8929 -2.8929 -0.9050 -0.9050 -0.7633 -0.7633 7.6787 7.6787 7.8856 7.8856 8.4681 8.4681 13.2212 13.2212 13.9880 13.9880 14.1986 14.1986 14.9848 14.9848 k = 0.1230 0.0710 0.2008 ( 1512 PWs) bands (ev): -16.7959 -16.7959 -6.3874 -6.3874 -2.8879 -2.8879 -0.8892 -0.8892 -0.7591 -0.7591 7.7271 7.7271 7.9260 7.9260 8.4709 8.4709 13.2330 13.2330 13.9025 13.9025 14.1487 14.1487 14.8762 14.8762 k = 0.1168 0.0674 0.1907 ( 1510 PWs) bands (ev): -16.8044 -16.8044 -6.3659 -6.3659 -2.8834 -2.8834 -0.8740 -0.8740 -0.7553 -0.7553 7.7768 7.7768 7.9672 7.9672 8.4740 8.4740 13.2479 13.2479 13.8157 13.8157 14.1012 14.1012 14.7690 14.7690 k = 0.1107 0.0639 0.1807 ( 1512 PWs) bands (ev): -16.8126 -16.8126 -6.3445 -6.3445 -2.8793 -2.8793 -0.8595 -0.8595 -0.7518 -0.7518 7.8276 7.8276 8.0089 8.0089 8.4773 8.4773 13.2654 13.2654 13.7279 13.7279 14.0559 14.0559 14.6641 14.6641 k = 0.1045 0.0603 0.1707 ( 1512 PWs) bands (ev): -16.8205 -16.8205 -6.3236 -6.3236 -2.8758 -2.8758 -0.8457 -0.8457 -0.7487 -0.7487 7.8792 7.8792 8.0510 8.0510 8.4808 8.4808 13.2855 13.2855 13.6394 13.6394 14.0130 14.0130 14.5624 14.5624 k = 0.0984 0.0568 0.1606 ( 1512 PWs) bands (ev): -16.8281 -16.8281 -6.3031 -6.3031 -2.8726 -2.8726 -0.8326 -0.8326 -0.7459 -0.7459 7.9313 7.9313 8.0931 8.0931 8.4845 8.4845 13.3079 13.3079 13.5507 13.5507 13.9725 13.9725 14.4646 14.4646 k = 0.0922 0.0532 0.1506 ( 1514 PWs) bands (ev): -16.8354 -16.8354 -6.2832 -6.2832 -2.8699 -2.8699 -0.8203 -0.8203 -0.7434 -0.7434 7.9834 7.9834 8.1349 8.1349 8.4883 8.4883 13.3324 13.3324 13.4623 13.4623 13.9343 13.9343 14.3714 14.3714 k = 0.0861 0.0497 0.1405 ( 1510 PWs) bands (ev): -16.8423 -16.8423 -6.2640 -6.2640 -2.8675 -2.8675 -0.8087 -0.8087 -0.7412 -0.7412 8.0351 8.0351 8.1763 8.1763 8.4922 8.4922 13.3584 13.3584 13.3748 13.3748 13.8985 13.8985 14.2831 14.2831 k = 0.0799 0.0461 0.1305 ( 1498 PWs) bands (ev): -16.8489 -16.8489 -6.2456 -6.2456 -2.8655 -2.8655 -0.7979 -0.7979 -0.7392 -0.7392 8.0860 8.0860 8.2169 8.2169 8.4962 8.4962 13.2888 13.2888 13.3858 13.3858 13.8650 13.8650 14.2002 14.2002 k = 0.0738 0.0426 0.1205 ( 1498 PWs) bands (ev): -16.8551 -16.8551 -6.2281 -6.2281 -2.8638 -2.8638 -0.7878 -0.7878 -0.7375 -0.7375 8.1355 8.1355 8.2565 8.2565 8.5003 8.5003 13.2050 13.2050 13.4141 13.4141 13.8339 13.8339 14.1230 14.1230 k = 0.0676 0.0390 0.1104 ( 1498 PWs) bands (ev): -16.8608 -16.8608 -6.2115 -6.2115 -2.8623 -2.8623 -0.7785 -0.7785 -0.7359 -0.7359 8.1831 8.1831 8.2948 8.2948 8.5045 8.5045 13.1241 13.1241 13.4428 13.4428 13.8051 13.8051 14.0517 14.0517 k = 0.0615 0.0355 0.1004 ( 1484 PWs) bands (ev): -16.8661 -16.8661 -6.1961 -6.1961 -2.8611 -2.8611 -0.7700 -0.7700 -0.7346 -0.7346 8.2281 8.2281 8.3318 8.3318 8.5089 8.5089 13.0468 13.0468 13.4714 13.4714 13.7786 13.7786 13.9867 13.9867 k = 0.0553 0.0319 0.0904 ( 1482 PWs) bands (ev): -16.8710 -16.8710 -6.1819 -6.1819 -2.8601 -2.8601 -0.7623 -0.7623 -0.7334 -0.7334 8.2697 8.2697 8.3671 8.3671 8.5134 8.5134 12.9739 12.9739 13.4994 13.4994 13.7544 13.7544 13.9280 13.9280 k = 0.0492 0.0284 0.0803 ( 1478 PWs) bands (ev): -16.8754 -16.8754 -6.1689 -6.1689 -2.8593 -2.8593 -0.7553 -0.7553 -0.7324 -0.7324 8.3074 8.3074 8.4006 8.4006 8.5182 8.5182 12.9062 12.9062 13.5261 13.5261 13.7322 13.7322 13.8761 13.8761 k = 0.0430 0.0248 0.0703 ( 1470 PWs) bands (ev): -16.8793 -16.8793 -6.1573 -6.1573 -2.8587 -2.8587 -0.7492 -0.7492 -0.7316 -0.7316 8.3404 8.3404 8.4320 8.4320 8.5232 8.5232 12.8443 12.8443 13.5508 13.5508 13.7119 13.7119 13.8314 13.8314 k = 0.0369 0.0213 0.0602 ( 1466 PWs) bands (ev): -16.8827 -16.8827 -6.1471 -6.1471 -2.8582 -2.8582 -0.7439 -0.7439 -0.7309 -0.7309 8.3684 8.3684 8.4610 8.4610 8.5285 8.5285 12.7890 12.7890 13.5730 13.5730 13.6932 13.6932 13.7943 13.7943 k = 0.0307 0.0177 0.0502 ( 1466 PWs) bands (ev): -16.8856 -16.8856 -6.1383 -6.1383 -2.8578 -2.8578 -0.7393 -0.7393 -0.7303 -0.7303 8.3911 8.3911 8.4870 8.4870 8.5339 8.5339 12.7409 12.7409 13.5917 13.5917 13.6760 13.6760 13.7653 13.7653 k = 0.0246 0.0142 0.0402 ( 1466 PWs) bands (ev): -16.8880 -16.8880 -6.1311 -6.1311 -2.8575 -2.8575 -0.7356 -0.7356 -0.7298 -0.7298 8.4088 8.4088 8.5093 8.5093 8.5393 8.5393 12.7007 12.7007 13.6064 13.6064 13.6603 13.6603 13.7445 13.7445 k = 0.0184 0.0106 0.0301 ( 1466 PWs) bands (ev): -16.8899 -16.8899 -6.1254 -6.1254 -2.8573 -2.8573 -0.7328 -0.7328 -0.7295 -0.7295 8.4218 8.4218 8.5274 8.5274 8.5442 8.5442 12.6688 12.6688 13.6167 13.6167 13.6466 13.6466 13.7314 13.7314 k = 0.0123 0.0071 0.0201 ( 1470 PWs) bands (ev): -16.8912 -16.8912 -6.1214 -6.1214 -2.8571 -2.8571 -0.7307 -0.7307 -0.7292 -0.7292 8.4305 8.4305 8.5408 8.5408 8.5482 8.5482 12.6457 12.6457 13.6229 13.6229 13.6360 13.6360 13.7244 13.7244 k = 0.0061 0.0035 0.0100 ( 1471 PWs) bands (ev): -16.8920 -16.8920 -6.1189 -6.1189 -2.8570 -2.8570 -0.7295 -0.7295 -0.7291 -0.7291 8.4356 8.4356 8.5489 8.5489 8.5508 8.5508 12.6318 12.6318 13.6260 13.6260 13.6292 13.6292 13.7213 13.7213 k = 0.0000 0.0000 0.0000 ( 1471 PWs) bands (ev): -16.8923 -16.8923 -6.1181 -6.1181 -2.8570 -2.8570 -0.7290 -0.7290 -0.7290 -0.7290 8.4372 8.4372 8.5517 8.5517 8.5517 8.5517 12.6271 12.6271 13.6268 13.6268 13.6268 13.6268 13.7205 13.7205 k = 0.0000 0.0000 0.0000 ( 1471 PWs) bands (ev): -16.8923 -16.8923 -6.1181 -6.1181 -2.8570 -2.8570 -0.7290 -0.7290 -0.7290 -0.7290 8.4372 8.4372 8.5517 8.5517 8.5517 8.5517 12.6271 12.6271 13.6268 13.6268 13.6268 13.6268 13.7205 13.7205 k = 0.0100 0.0058 0.0041 ( 1471 PWs) bands (ev): -16.8920 -16.8920 -6.1189 -6.1189 -2.8570 -2.8570 -0.7294 -0.7294 -0.7292 -0.7292 8.4356 8.4356 8.5495 8.5495 8.5502 8.5502 12.6317 12.6317 13.6264 13.6264 13.6287 13.6287 13.7213 13.7213 k = 0.0200 0.0115 0.0082 ( 1468 PWs) bands (ev): -16.8912 -16.8912 -6.1214 -6.1214 -2.8571 -2.8571 -0.7303 -0.7303 -0.7296 -0.7296 8.4307 8.4307 8.5430 8.5430 8.5459 8.5459 12.6456 12.6456 13.6248 13.6248 13.6344 13.6344 13.7239 13.7239 k = 0.0300 0.0173 0.0122 ( 1468 PWs) bands (ev): -16.8899 -16.8899 -6.1254 -6.1254 -2.8572 -2.8572 -0.7319 -0.7319 -0.7302 -0.7302 8.4226 8.4226 8.5323 8.5323 8.5387 8.5387 12.6687 12.6687 13.6214 13.6214 13.6439 13.6439 13.7293 13.7293 k = 0.0400 0.0231 0.0163 ( 1468 PWs) bands (ev): -16.8881 -16.8881 -6.1310 -6.1310 -2.8574 -2.8574 -0.7342 -0.7342 -0.7312 -0.7312 8.4111 8.4111 8.5176 8.5176 8.5287 8.5287 12.7006 12.7006 13.6155 13.6155 13.6571 13.6571 13.7383 13.7383 k = 0.0500 0.0289 0.0204 ( 1468 PWs) bands (ev): -16.8857 -16.8857 -6.1383 -6.1383 -2.8577 -2.8577 -0.7371 -0.7371 -0.7323 -0.7323 8.3963 8.3963 8.4995 8.4995 8.5159 8.5159 12.7411 12.7411 13.6068 13.6068 13.6740 13.6740 13.7517 13.7517 k = 0.0600 0.0346 0.0245 ( 1468 PWs) bands (ev): -16.8828 -16.8828 -6.1470 -6.1470 -2.8580 -2.8580 -0.7405 -0.7405 -0.7338 -0.7338 8.3779 8.3779 8.4782 8.4782 8.5006 8.5006 12.7898 12.7898 13.5956 13.5956 13.6947 13.6947 13.7695 13.7695 k = 0.0700 0.0404 0.0286 ( 1471 PWs) bands (ev): -16.8794 -16.8794 -6.1573 -6.1573 -2.8583 -2.8583 -0.7446 -0.7446 -0.7355 -0.7355 8.3559 8.3559 8.4544 8.4544 8.4827 8.4827 12.8463 12.8463 13.5825 13.5825 13.7190 13.7190 13.7917 13.7917 k = 0.0800 0.0462 0.0327 ( 1477 PWs) bands (ev): -16.8755 -16.8755 -6.1690 -6.1690 -2.8587 -2.8587 -0.7492 -0.7492 -0.7374 -0.7374 8.3302 8.3302 8.4285 8.4285 8.4624 8.4624 12.9098 12.9098 13.5684 13.5684 13.7470 13.7470 13.8181 13.8181 k = 0.0900 0.0520 0.0367 ( 1489 PWs) bands (ev): -16.8712 -16.8712 -6.1822 -6.1822 -2.8592 -2.8592 -0.7544 -0.7544 -0.7395 -0.7395 8.3007 8.3007 8.4010 8.4010 8.4398 8.4398 12.9797 12.9797 13.5541 13.5541 13.7785 13.7785 13.8486 13.8486 k = 0.1000 0.0577 0.0408 ( 1489 PWs) bands (ev): -16.8664 -16.8664 -6.1967 -6.1967 -2.8597 -2.8597 -0.7601 -0.7601 -0.7419 -0.7419 8.2676 8.2676 8.3723 8.3723 8.4151 8.4151 13.0549 13.0549 13.5411 13.5411 13.8136 13.8136 13.8830 13.8830 k = 0.1100 0.0635 0.0449 ( 1501 PWs) bands (ev): -16.8611 -16.8611 -6.2126 -6.2126 -2.8603 -2.8603 -0.7663 -0.7663 -0.7445 -0.7445 8.2311 8.2311 8.3427 8.3427 8.3884 8.3884 13.1334 13.1334 13.5312 13.5312 13.8522 13.8522 13.9212 13.9212 k = 0.1200 0.0693 0.0490 ( 1501 PWs) bands (ev): -16.8554 -16.8554 -6.2296 -6.2296 -2.8609 -2.8609 -0.7729 -0.7729 -0.7472 -0.7472 8.1916 8.1916 8.3122 8.3122 8.3600 8.3600 13.2119 13.2119 13.5281 13.5281 13.8942 13.8942 13.9630 13.9630 k = 0.1300 0.0751 0.0531 ( 1504 PWs) bands (ev): -16.8493 -16.8493 -6.2479 -6.2479 -2.8616 -2.8616 -0.7800 -0.7800 -0.7502 -0.7502 8.1494 8.1494 8.2810 8.2810 8.3299 8.3299 13.2829 13.2829 13.5389 13.5389 13.9395 13.9395 14.0083 14.0083 k = 0.1400 0.0808 0.0572 ( 1504 PWs) bands (ev): -16.8428 -16.8428 -6.2672 -6.2672 -2.8623 -2.8623 -0.7874 -0.7874 -0.7533 -0.7533 8.1051 8.1051 8.2490 8.2490 8.2984 8.2984 13.3345 13.3345 13.5758 13.5758 13.9881 13.9881 14.0571 14.0571 k = 0.1500 0.0866 0.0612 ( 1513 PWs) bands (ev): -16.8360 -16.8360 -6.2876 -6.2876 -2.8631 -2.8631 -0.7952 -0.7952 -0.7566 -0.7566 8.0589 8.0589 8.2163 8.2163 8.2657 8.2657 13.3606 13.3606 13.6447 13.6447 14.0398 14.0398 14.1092 14.1092 k = 0.1600 0.0924 0.0653 ( 1513 PWs) bands (ev): -16.8288 -16.8288 -6.3089 -6.3089 -2.8639 -2.8639 -0.8033 -0.8033 -0.7600 -0.7600 8.0114 8.0114 8.1829 8.1829 8.2318 8.2318 13.3696 13.3696 13.7371 13.7371 14.0946 14.0946 14.1645 14.1645 k = 0.1700 0.0981 0.0694 ( 1513 PWs) bands (ev): -16.8213 -16.8213 -6.3311 -6.3311 -2.8648 -2.8648 -0.8117 -0.8117 -0.7636 -0.7636 7.9628 7.9628 8.1491 8.1491 8.1970 8.1970 13.3713 13.3713 13.8430 13.8430 14.1523 14.1523 14.2230 14.2230 k = 0.1800 0.1039 0.0735 ( 1513 PWs) bands (ev): -16.8135 -16.8135 -6.3540 -6.3540 -2.8657 -2.8657 -0.8203 -0.8203 -0.7673 -0.7673 7.9134 7.9134 8.1147 8.1147 8.1615 8.1615 13.3706 13.3706 13.9571 13.9571 14.2128 14.2128 14.2846 14.2846 k = 0.1900 0.1097 0.0776 ( 1519 PWs) bands (ev): -16.8054 -16.8054 -6.3777 -6.3777 -2.8667 -2.8667 -0.8291 -0.8291 -0.7710 -0.7710 7.8635 7.8635 8.0799 8.0799 8.1254 8.1254 13.3701 13.3701 14.0767 14.0767 14.2761 14.2761 14.3492 14.3492 k = 0.2000 0.1155 0.0816 ( 1528 PWs) bands (ev): -16.7971 -16.7971 -6.4019 -6.4019 -2.8677 -2.8677 -0.8381 -0.8381 -0.7749 -0.7749 7.8133 7.8133 8.0450 8.0450 8.0889 8.0889 13.3708 13.3708 14.2004 14.2004 14.3419 14.3419 14.4168 14.4168 k = 0.2100 0.1212 0.0857 ( 1525 PWs) bands (ev): -16.7887 -16.7887 -6.4265 -6.4265 -2.8687 -2.8687 -0.8472 -0.8472 -0.7788 -0.7788 7.7631 7.7631 8.0099 8.0099 8.0521 8.0521 13.3733 13.3733 14.3267 14.3267 14.4100 14.4100 14.4877 14.4877 k = 0.2200 0.1270 0.0898 ( 1525 PWs) bands (ev): -16.7800 -16.7800 -6.4516 -6.4516 -2.8698 -2.8698 -0.8563 -0.8563 -0.7828 -0.7828 7.7131 7.7131 7.9747 7.9747 8.0153 8.0153 13.3780 13.3780 14.4538 14.4538 14.4804 14.4804 14.5628 14.5628 k = 0.2300 0.1328 0.0939 ( 1525 PWs) bands (ev): -16.7712 -16.7712 -6.4770 -6.4770 -2.8709 -2.8709 -0.8655 -0.8655 -0.7868 -0.7868 7.6634 7.6634 7.9397 7.9397 7.9785 7.9785 13.3850 13.3850 14.5529 14.5529 14.5766 14.5766 14.6467 14.6467 k = 0.2400 0.1386 0.0980 ( 1519 PWs) bands (ev): -16.7623 -16.7623 -6.5025 -6.5025 -2.8720 -2.8720 -0.8747 -0.8747 -0.7908 -0.7908 7.6143 7.6143 7.9050 7.9050 7.9419 7.9419 13.3944 13.3944 14.6271 14.6271 14.6814 14.6814 14.7521 14.7521 k = 0.2500 0.1443 0.1021 ( 1525 PWs) bands (ev): -16.7534 -16.7534 -6.5282 -6.5282 -2.8731 -2.8731 -0.8839 -0.8839 -0.7948 -0.7948 7.5658 7.5658 7.8706 7.8706 7.9056 7.9056 13.4063 13.4063 14.7030 14.7030 14.7687 14.7687 14.8779 14.8779 k = 0.2600 0.1501 0.1061 ( 1519 PWs) bands (ev): -16.7444 -16.7444 -6.5538 -6.5538 -2.8742 -2.8742 -0.8930 -0.8930 -0.7988 -0.7988 7.5182 7.5182 7.8366 7.8366 7.8698 7.8698 13.4206 13.4206 14.7802 14.7802 14.8512 14.8512 15.0107 15.0107 k = 0.2700 0.1559 0.1102 ( 1519 PWs) bands (ev): -16.7354 -16.7354 -6.5794 -6.5794 -2.8754 -2.8754 -0.9020 -0.9020 -0.8028 -0.8028 7.4715 7.4715 7.8033 7.8033 7.8346 7.8346 13.4372 13.4372 14.8586 14.8586 14.9330 14.9330 15.1455 15.1455 k = 0.2800 0.1617 0.1143 ( 1519 PWs) bands (ev): -16.7265 -16.7265 -6.6047 -6.6047 -2.8765 -2.8765 -0.9109 -0.9109 -0.8068 -0.8068 7.4260 7.4260 7.7706 7.7706 7.8001 7.8001 13.4559 13.4559 14.9379 14.9379 15.0152 15.0152 15.2807 15.2807 k = 0.2900 0.1674 0.1184 ( 1519 PWs) bands (ev): -16.7176 -16.7176 -6.6297 -6.6297 -2.8777 -2.8777 -0.9196 -0.9196 -0.8107 -0.8107 7.3817 7.3817 7.7387 7.7387 7.7664 7.7664 13.4767 13.4767 15.0177 15.0177 15.0976 15.0976 15.4154 15.4154 k = 0.3000 0.1732 0.1225 ( 1519 PWs) bands (ev): -16.7089 -16.7089 -6.6543 -6.6543 -2.8788 -2.8788 -0.9281 -0.9281 -0.8145 -0.8145 7.3387 7.3387 7.7077 7.7077 7.7336 7.7336 13.4994 13.4994 15.0977 15.0977 15.1803 15.1803 15.5489 15.5489 k = 0.3100 0.1790 0.1266 ( 1519 PWs) bands (ev): -16.7003 -16.7003 -6.6784 -6.6784 -2.8800 -2.8800 -0.9364 -0.9364 -0.8182 -0.8182 7.2972 7.2972 7.6776 7.6776 7.7018 7.7018 13.5238 13.5238 15.1777 15.1777 15.2629 15.2629 15.6806 15.6806 k = 0.3200 0.1848 0.1306 ( 1519 PWs) bands (ev): -16.6918 -16.6918 -6.7019 -6.7019 -2.8811 -2.8811 -0.9444 -0.9444 -0.8218 -0.8218 7.2572 7.2572 7.6486 7.6486 7.6712 7.6712 13.5496 13.5496 15.2572 15.2572 15.3450 15.3450 15.8099 15.8099 k = 0.3300 0.1905 0.1347 ( 1522 PWs) bands (ev): -16.6836 -16.6836 -6.7247 -6.7247 -2.8822 -2.8822 -0.9521 -0.9521 -0.8253 -0.8253 7.2189 7.2189 7.6208 7.6208 7.6417 7.6417 13.5765 13.5765 15.3359 15.3359 15.4264 15.4264 15.9361 15.9361 k = 0.3400 0.1963 0.1388 ( 1516 PWs) bands (ev): -16.6757 -16.6757 -6.7467 -6.7467 -2.8832 -2.8832 -0.9595 -0.9595 -0.8287 -0.8287 7.1824 7.1824 7.5941 7.5941 7.6135 7.6135 13.6045 13.6045 15.4134 15.4134 15.5066 15.5066 16.0587 16.0587 k = 0.3500 0.2021 0.1429 ( 1516 PWs) bands (ev): -16.6680 -16.6680 -6.7679 -6.7679 -2.8843 -2.8843 -0.9666 -0.9666 -0.8319 -0.8319 7.1476 7.1476 7.5688 7.5688 7.5867 7.5867 13.6330 13.6330 15.4893 15.4893 15.5852 15.5852 16.1770 16.1770 k = 0.3600 0.2078 0.1470 ( 1516 PWs) bands (ev): -16.6607 -16.6607 -6.7881 -6.7881 -2.8853 -2.8853 -0.9733 -0.9733 -0.8350 -0.8350 7.1147 7.1147 7.5447 7.5447 7.5613 7.5613 13.6618 13.6618 15.5631 15.5631 15.6618 15.6618 16.2904 16.2904 k = 0.3700 0.2136 0.1511 ( 1516 PWs) bands (ev): -16.6537 -16.6537 -6.8073 -6.8073 -2.8862 -2.8862 -0.9797 -0.9797 -0.8379 -0.8379 7.0838 7.0838 7.5221 7.5221 7.5374 7.5374 13.6907 13.6907 15.6344 15.6344 15.7359 15.7359 16.3983 16.3983 k = 0.3800 0.2194 0.1551 ( 1510 PWs) bands (ev): -16.6471 -16.6471 -6.8254 -6.8254 -2.8871 -2.8871 -0.9856 -0.9856 -0.8406 -0.8406 7.0549 7.0549 7.5010 7.5010 7.5150 7.5150 13.7192 13.7192 15.7028 15.7028 15.8070 15.8070 16.5002 16.5002 k = 0.3900 0.2252 0.1592 ( 1504 PWs) bands (ev): -16.6409 -16.6409 -6.8423 -6.8423 -2.8879 -2.8879 -0.9911 -0.9911 -0.8432 -0.8432 7.0281 7.0281 7.4813 7.4813 7.4942 7.4942 13.7472 13.7472 15.7678 15.7678 15.8747 15.8747 16.5954 16.5954 k = 0.4000 0.2309 0.1633 ( 1504 PWs) bands (ev): -16.6351 -16.6351 -6.8580 -6.8580 -2.8887 -2.8887 -0.9963 -0.9963 -0.8455 -0.8455 7.0035 7.0035 7.4632 7.4632 7.4750 7.4750 13.7741 13.7741 15.8290 15.8290 15.9384 15.9384 16.6836 16.6836 k = 0.4100 0.2367 0.1674 ( 1507 PWs) bands (ev): -16.6298 -16.6298 -6.8724 -6.8724 -2.8895 -2.8895 -1.0009 -1.0009 -0.8477 -0.8477 6.9810 6.9810 7.4467 7.4467 7.4576 7.4576 13.7997 13.7997 15.8858 15.8858 15.9977 15.9977 16.7643 16.7643 k = 0.4200 0.2425 0.1715 ( 1507 PWs) bands (ev): -16.6250 -16.6250 -6.8854 -6.8854 -2.8901 -2.8901 -1.0051 -1.0051 -0.8496 -0.8496 6.9608 6.9608 7.4319 7.4319 7.4419 7.4419 13.8237 13.8237 15.9380 15.9380 16.0522 16.0522 16.8371 16.8371 k = 0.4300 0.2483 0.1755 ( 1507 PWs) bands (ev): -16.6207 -16.6207 -6.8970 -6.8970 -2.8907 -2.8907 -1.0089 -1.0089 -0.8514 -0.8514 6.9429 6.9429 7.4187 7.4187 7.4279 7.4279 13.8458 13.8458 15.9851 15.9851 16.1014 16.1014 16.9017 16.9017 k = 0.4400 0.2540 0.1796 ( 1513 PWs) bands (ev): -16.6170 -16.6170 -6.9072 -6.9072 -2.8912 -2.8912 -1.0121 -1.0121 -0.8529 -0.8529 6.9273 6.9273 7.4072 7.4072 7.4158 7.4158 13.8655 13.8655 16.0267 16.0267 16.1449 16.1449 16.9579 16.9579 k = 0.4500 0.2598 0.1837 ( 1513 PWs) bands (ev): -16.6138 -16.6138 -6.9159 -6.9159 -2.8917 -2.8917 -1.0149 -1.0149 -0.8542 -0.8542 6.9141 6.9141 7.3974 7.3974 7.4054 7.4054 13.8828 13.8828 16.0625 16.0625 16.1824 16.1824 17.0056 17.0056 k = 0.4600 0.2656 0.1878 ( 1514 PWs) bands (ev): -16.6111 -16.6111 -6.9230 -6.9230 -2.8920 -2.8920 -1.0172 -1.0172 -0.8553 -0.8553 6.9032 6.9032 7.3894 7.3894 7.3970 7.3970 13.8973 13.8973 16.0923 16.0923 16.2135 16.2135 17.0447 17.0447 k = 0.4700 0.2714 0.1919 ( 1514 PWs) bands (ev): -16.6091 -16.6091 -6.9286 -6.9286 -2.8923 -2.8923 -1.0190 -1.0190 -0.8561 -0.8561 6.8947 6.8947 7.3831 7.3831 7.3903 7.3903 13.9088 13.9088 16.1157 16.1157 16.2380 16.2380 17.0750 17.0750 k = 0.4800 0.2771 0.1960 ( 1508 PWs) bands (ev): -16.6076 -16.6076 -6.9326 -6.9326 -2.8925 -2.8925 -1.0202 -1.0202 -0.8567 -0.8567 6.8886 6.8886 7.3787 7.3787 7.3856 7.3856 13.9171 13.9171 16.1325 16.1325 16.2556 16.2556 17.0967 17.0967 k = 0.4900 0.2829 0.2000 ( 1502 PWs) bands (ev): -16.6067 -16.6067 -6.9350 -6.9350 -2.8926 -2.8926 -1.0210 -1.0210 -0.8571 -0.8571 6.8850 6.8850 7.3760 7.3760 7.3828 7.3828 13.9222 13.9222 16.1427 16.1427 16.2663 16.2663 17.1097 17.1097 k = 0.5000 0.2887 0.2041 ( 1502 PWs) bands (ev): -16.6064 -16.6064 -6.9358 -6.9358 -2.8927 -2.8927 -1.0212 -1.0212 -0.8572 -0.8572 6.8838 6.8838 7.3751 7.3751 7.3818 7.3818 13.9239 13.9239 16.1461 16.1461 16.2698 16.2698 17.1141 17.1141 k = 0.5000 0.2887 0.2041 ( 1502 PWs) bands (ev): -16.6064 -16.6064 -6.9358 -6.9358 -2.8927 -2.8927 -1.0212 -1.0212 -0.8572 -0.8572 6.8838 6.8838 7.3751 7.3751 7.3818 7.3818 13.9239 13.9239 16.1461 16.1461 16.2698 16.2698 17.1141 17.1141 k = 0.5035 0.2787 0.2098 ( 1508 PWs) bands (ev): -16.6063 -16.6063 -6.9353 -6.9353 -2.8935 -2.8935 -1.0222 -1.0222 -0.8584 -0.8584 6.8860 6.8860 7.3765 7.3765 7.3832 7.3832 13.9239 13.9239 16.1396 16.1396 16.2632 16.2632 17.1245 17.1245 k = 0.5069 0.2686 0.2155 ( 1514 PWs) bands (ev): -16.6059 -16.6059 -6.9339 -6.9339 -2.8960 -2.8960 -1.0250 -1.0250 -0.8620 -0.8620 6.8925 6.8925 7.3804 7.3804 7.3877 7.3877 13.9239 13.9239 16.1165 16.1165 16.2495 16.2495 17.1536 17.1536 k = 0.5104 0.2586 0.2211 ( 1516 PWs) bands (ev): -16.6054 -16.6054 -6.9315 -6.9315 -2.9001 -2.9001 -1.0297 -1.0297 -0.8678 -0.8678 6.9034 6.9034 7.3859 7.3859 7.3961 7.3961 13.9239 13.9239 16.0706 16.0706 16.2399 16.2399 17.1958 17.1958 k = 0.5139 0.2486 0.2268 ( 1516 PWs) bands (ev): -16.6046 -16.6046 -6.9282 -6.9282 -2.9058 -2.9058 -1.0365 -1.0365 -0.8757 -0.8757 6.9182 6.9182 7.3929 7.3929 7.4087 7.4087 13.9238 13.9238 16.0038 16.0038 16.2382 16.2382 17.2448 17.2448 k = 0.5174 0.2386 0.2325 ( 1516 PWs) bands (ev): -16.6036 -16.6036 -6.9239 -6.9239 -2.9132 -2.9132 -1.0454 -1.0454 -0.8854 -0.8854 6.9369 6.9369 7.4013 7.4013 7.4255 7.4255 13.9235 13.9235 15.9228 15.9228 16.2427 16.2427 17.2951 17.2951 k = 0.5208 0.2285 0.2381 ( 1512 PWs) bands (ev): -16.6023 -16.6023 -6.9188 -6.9188 -2.9221 -2.9221 -1.0566 -1.0566 -0.8966 -0.8966 6.9589 6.9589 7.4114 7.4114 7.4464 7.4464 13.9230 13.9230 15.8331 15.8331 16.2514 16.2514 17.3425 17.3425 k = 0.5243 0.2185 0.2438 ( 1515 PWs) bands (ev): -16.6009 -16.6009 -6.9127 -6.9127 -2.9326 -2.9326 -1.0702 -1.0702 -0.9089 -0.9089 6.9840 6.9840 7.4232 7.4232 7.4714 7.4714 13.9219 13.9219 15.7385 15.7385 16.2634 16.2634 17.3836 17.3836 k = 0.5278 0.2085 0.2495 ( 1515 PWs) bands (ev): -16.5993 -16.5993 -6.9058 -6.9058 -2.9447 -2.9447 -1.0863 -1.0863 -0.9220 -0.9220 7.0117 7.0117 7.4366 7.4366 7.5005 7.5005 13.9201 13.9201 15.6415 15.6415 16.2782 16.2782 17.4159 17.4159 k = 0.5312 0.1985 0.2552 ( 1513 PWs) bands (ev): -16.5975 -16.5975 -6.8980 -6.8980 -2.9582 -2.9582 -1.1050 -1.1050 -0.9356 -0.9356 7.0415 7.0415 7.4515 7.4515 7.5339 7.5339 13.9172 13.9172 15.5439 15.5439 16.2957 16.2957 17.4376 17.4376 k = 0.5347 0.1884 0.2608 ( 1513 PWs) bands (ev): -16.5955 -16.5955 -6.8894 -6.8894 -2.9732 -2.9732 -1.1262 -1.1262 -0.9494 -0.9494 7.0731 7.0731 7.4680 7.4680 7.5715 7.5715 13.9128 13.9128 15.4474 15.4474 16.3157 16.3157 17.4478 17.4478 k = 0.5382 0.1784 0.2665 ( 1513 PWs) bands (ev): -16.5933 -16.5933 -6.8800 -6.8800 -2.9895 -2.9895 -1.1498 -1.1498 -0.9633 -0.9633 7.1059 7.1059 7.4859 7.4859 7.6132 7.6132 13.9064 13.9064 15.3535 15.3535 16.3383 16.3383 17.4460 17.4460 k = 0.5417 0.1684 0.2722 ( 1514 PWs) bands (ev): -16.5910 -16.5910 -6.8699 -6.8699 -3.0072 -3.0072 -1.1756 -1.1756 -0.9771 -0.9771 7.1397 7.1397 7.5052 7.5052 7.6588 7.6588 13.8971 13.8971 15.2635 15.2635 16.3633 16.3633 17.4326 17.4326 k = 0.5451 0.1584 0.2778 ( 1520 PWs) bands (ev): -16.5886 -16.5886 -6.8591 -6.8591 -3.0262 -3.0262 -1.2033 -1.2033 -0.9909 -0.9909 7.1741 7.1741 7.5258 7.5258 7.7083 7.7083 13.8842 13.8842 15.1788 15.1788 16.3909 16.3909 17.4083 17.4083 k = 0.5486 0.1483 0.2835 ( 1524 PWs) bands (ev): -16.5860 -16.5860 -6.8476 -6.8476 -3.0463 -3.0463 -1.2326 -1.2326 -1.0046 -1.0046 7.2090 7.2090 7.5477 7.5477 7.7611 7.7611 13.8665 13.8665 15.1011 15.1011 16.4209 16.4209 17.3742 17.3742 k = 0.5521 0.1383 0.2892 ( 1524 PWs) bands (ev): -16.5833 -16.5833 -6.8354 -6.8354 -3.0675 -3.0675 -1.2632 -1.2632 -1.0182 -1.0182 7.2441 7.2441 7.5707 7.5707 7.8171 7.8171 13.8432 13.8432 15.0318 15.0318 16.4536 16.4536 17.3315 17.3315 k = 0.5556 0.1283 0.2948 ( 1524 PWs) bands (ev): -16.5805 -16.5805 -6.8228 -6.8228 -3.0897 -3.0897 -1.2947 -1.2947 -1.0317 -1.0317 7.2793 7.2793 7.5947 7.5947 7.8756 7.8756 13.8130 13.8130 14.9722 14.9722 16.4887 16.4887 17.2816 17.2816 k = 0.5590 0.1183 0.3005 ( 1519 PWs) bands (ev): -16.5776 -16.5776 -6.8096 -6.8096 -3.1128 -3.1128 -1.3269 -1.3269 -1.0453 -1.0453 7.3145 7.3145 7.6197 7.6197 7.9363 7.9363 13.7753 13.7753 14.9236 14.9236 16.5264 16.5264 17.2259 17.2259 k = 0.5625 0.1083 0.3062 ( 1525 PWs) bands (ev): -16.5747 -16.5747 -6.7959 -6.7959 -3.1366 -3.1366 -1.3594 -1.3594 -1.0588 -1.0588 7.3497 7.3497 7.6455 7.6455 7.9985 7.9985 13.7295 13.7295 14.8866 14.8866 16.5665 16.5665 17.1657 17.1657 k = 0.5660 0.0982 0.3119 ( 1523 PWs) bands (ev): -16.5717 -16.5717 -6.7819 -6.7819 -3.1611 -3.1611 -1.3921 -1.3921 -1.0722 -1.0722 7.3848 7.3848 7.6721 7.6721 8.0617 8.0617 13.6758 13.6758 14.8615 14.8615 16.6088 16.6088 17.1024 17.1024 k = 0.5694 0.0882 0.3175 ( 1525 PWs) bands (ev): -16.5687 -16.5687 -6.7675 -6.7675 -3.1861 -3.1861 -1.4245 -1.4245 -1.0857 -1.0857 7.4198 7.4198 7.6994 7.6994 8.1254 8.1254 13.6147 13.6147 14.8480 14.8480 16.6530 16.6530 17.0373 17.0373 k = 0.5729 0.0782 0.3232 ( 1525 PWs) bands (ev): -16.5657 -16.5657 -6.7529 -6.7529 -3.2114 -3.2114 -1.4566 -1.4566 -1.0990 -1.0990 7.4546 7.4546 7.7273 7.7273 8.1890 8.1890 13.5471 13.5471 14.8452 14.8452 16.6977 16.6977 16.9727 16.9727 k = 0.5764 0.0682 0.3289 ( 1529 PWs) bands (ev): -16.5627 -16.5627 -6.7381 -6.7381 -3.2370 -3.2370 -1.4881 -1.4881 -1.1123 -1.1123 7.4893 7.4893 7.7556 7.7556 8.2519 8.2519 13.4742 13.4742 14.8523 14.8523 16.7388 16.7388 16.9135 16.9135 k = 0.5799 0.0581 0.3345 ( 1525 PWs) bands (ev): -16.5598 -16.5598 -6.7232 -6.7232 -3.2625 -3.2625 -1.5189 -1.5189 -1.1254 -1.1254 7.5238 7.5238 7.7843 7.7843 8.3136 8.3136 13.3970 13.3970 14.8683 14.8683 16.7572 16.7572 16.8795 16.8795 k = 0.5833 0.0481 0.3402 ( 1527 PWs) bands (ev): -16.5568 -16.5568 -6.7083 -6.7083 -3.2880 -3.2880 -1.5487 -1.5487 -1.1384 -1.1384 7.5581 7.5581 7.8133 7.8133 8.3736 8.3736 13.3167 13.3167 14.8921 14.8921 16.7242 16.7242 16.8997 16.8997 k = 0.5868 0.0381 0.3459 ( 1526 PWs) bands (ev): -16.5540 -16.5540 -6.6934 -6.6934 -3.3131 -3.3131 -1.5775 -1.5775 -1.1512 -1.1512 7.5921 7.5921 7.8425 7.8425 8.4314 8.4314 13.2343 13.2343 14.9230 14.9230 16.6666 16.6666 16.9481 16.9481 k = 0.5903 0.0281 0.3515 ( 1524 PWs) bands (ev): -16.5513 -16.5513 -6.6786 -6.6786 -3.3378 -3.3378 -1.6051 -1.6051 -1.1637 -1.1637 7.6259 7.6259 7.8719 7.8719 8.4866 8.4866 13.1505 13.1505 14.9600 14.9600 16.6041 16.6041 17.0050 17.0050 k = 0.5938 0.0180 0.3572 ( 1520 PWs) bands (ev): -16.5486 -16.5486 -6.6640 -6.6640 -3.3618 -3.3618 -1.6314 -1.6314 -1.1760 -1.1760 7.6593 7.6593 7.9012 7.9012 8.5386 8.5386 13.0661 13.0661 15.0026 15.0026 16.5413 16.5413 17.0661 17.0661 k = 0.5972 0.0080 0.3629 ( 1526 PWs) bands (ev): -16.5461 -16.5461 -6.6497 -6.6497 -3.3850 -3.3850 -1.6563 -1.6563 -1.1879 -1.1879 7.6923 7.6923 7.9306 7.9306 8.5871 8.5871 12.9816 12.9816 15.0501 15.0501 16.4799 16.4799 17.1298 17.1298 k = 0.6007-0.0020 0.3686 ( 1526 PWs) bands (ev): -16.5438 -16.5438 -6.6357 -6.6357 -3.4072 -3.4072 -1.6798 -1.6798 -1.1995 -1.1995 7.7249 7.7249 7.9598 7.9598 8.6317 8.6317 12.8975 12.8975 15.1020 15.1020 16.4204 16.4204 17.1953 17.1953 k = 0.6042-0.0120 0.3742 ( 1528 PWs) bands (ev): -16.5416 -16.5416 -6.6222 -6.6222 -3.4282 -3.4282 -1.7017 -1.7017 -1.2107 -1.2107 7.7571 7.7571 7.9888 7.9888 8.6721 8.6721 12.8143 12.8143 15.1577 15.1577 16.3634 16.3634 17.2622 17.2622 k = 0.6076-0.0221 0.3799 ( 1528 PWs) bands (ev): -16.5396 -16.5396 -6.6091 -6.6091 -3.4480 -3.4480 -1.7221 -1.7221 -1.2215 -1.2215 7.7889 7.7889 8.0175 8.0175 8.7080 8.7080 12.7322 12.7322 15.2169 15.2169 16.3090 16.3090 17.3298 17.3298 k = 0.6111-0.0321 0.3856 ( 1526 PWs) bands (ev): -16.5379 -16.5379 -6.5967 -6.5967 -3.4662 -3.4662 -1.7407 -1.7407 -1.2318 -1.2318 7.8201 7.8201 8.0460 8.0460 8.7393 8.7393 12.6516 12.6516 15.2791 15.2791 16.2574 16.2574 17.3973 17.3973 k = 0.6146-0.0421 0.3912 ( 1525 PWs) bands (ev): -16.5364 -16.5364 -6.5848 -6.5848 -3.4829 -3.4829 -1.7577 -1.7577 -1.2416 -1.2416 7.8508 7.8508 8.0740 8.0740 8.7656 8.7656 12.5727 12.5727 15.3438 15.3438 16.2087 16.2087 17.4641 17.4641 k = 0.6181-0.0521 0.3969 ( 1522 PWs) bands (ev): -16.5351 -16.5351 -6.5736 -6.5736 -3.4979 -3.4979 -1.7730 -1.7730 -1.2508 -1.2508 7.8809 7.8809 8.1016 8.1016 8.7869 8.7869 12.4956 12.4956 15.4105 15.4105 16.1630 16.1630 17.5291 17.5291 k = 0.6215-0.0621 0.4026 ( 1526 PWs) bands (ev): -16.5341 -16.5341 -6.5631 -6.5631 -3.5111 -3.5111 -1.7864 -1.7864 -1.2595 -1.2595 7.9104 7.9104 8.1288 8.1288 8.8030 8.8030 12.4206 12.4206 15.4788 15.4788 16.1202 16.1202 17.5912 17.5912 k = 0.6250-0.0722 0.4082 ( 1528 PWs) bands (ev): -16.5333 -16.5333 -6.5534 -6.5534 -3.5224 -3.5224 -1.7981 -1.7981 -1.2675 -1.2675 7.9394 7.9394 8.1554 8.1554 8.8140 8.8140 12.3478 12.3478 15.5480 15.5480 16.0805 16.0805 17.6489 17.6489 k = 0.6250-0.0722 0.4082 ( 1528 PWs) bands (ev): -16.5333 -16.5333 -6.5534 -6.5534 -3.5224 -3.5224 -1.7981 -1.7981 -1.2675 -1.2675 7.9394 7.9394 8.1554 8.1554 8.8140 8.8140 12.3478 12.3478 15.5480 15.5480 16.0805 16.0805 17.6489 17.6489 k = 0.6190-0.0687 0.4180 ( 1526 PWs) bands (ev): -16.5333 -16.5333 -6.5533 -6.5533 -3.5225 -3.5225 -1.7994 -1.7994 -1.2664 -1.2664 7.9321 7.9321 8.1631 8.1631 8.8140 8.8140 12.3507 12.3507 15.5376 15.5376 16.0794 16.0794 17.6588 17.6588 k = 0.6131-0.0653 0.4277 ( 1528 PWs) bands (ev): -16.5332 -16.5332 -6.5532 -6.5532 -3.5228 -3.5228 -1.8033 -1.8033 -1.2631 -1.2631 7.9130 7.9130 8.1838 8.1838 8.8139 8.8139 12.3593 12.3593 15.5071 15.5071 16.0763 16.0763 17.6877 17.6877 k = 0.6071-0.0619 0.4374 ( 1528 PWs) bands (ev): -16.5330 -16.5330 -6.5530 -6.5530 -3.5234 -3.5234 -1.8096 -1.8096 -1.2578 -1.2578 7.8868 7.8868 8.2125 8.2125 8.8136 8.8136 12.3737 12.3737 15.4583 15.4583 16.0712 16.0712 17.7337 17.7337 k = 0.6012-0.0584 0.4471 ( 1528 PWs) bands (ev): -16.5327 -16.5327 -6.5527 -6.5527 -3.5242 -3.5242 -1.8179 -1.8179 -1.2507 -1.2507 7.8571 7.8571 8.2456 8.2456 8.8133 8.8133 12.3937 12.3937 15.3935 15.3935 16.0643 16.0643 17.7943 17.7943 k = 0.5952-0.0550 0.4568 ( 1525 PWs) bands (ev): -16.5324 -16.5324 -6.5523 -6.5523 -3.5253 -3.5253 -1.8281 -1.8281 -1.2421 -1.2421 7.8260 7.8260 8.2809 8.2809 8.8130 8.8130 12.4194 12.4194 15.3155 15.3155 16.0557 16.0557 17.8666 17.8666 k = 0.5893-0.0515 0.4666 ( 1525 PWs) bands (ev): -16.5320 -16.5320 -6.5518 -6.5518 -3.5265 -3.5265 -1.8396 -1.8396 -1.2325 -1.2325 7.7948 7.7948 8.3171 8.3171 8.8127 8.8127 12.4508 12.4508 15.2269 15.2269 16.0458 16.0458 17.9476 17.9476 k = 0.5833-0.0481 0.4763 ( 1520 PWs) bands (ev): -16.5316 -16.5316 -6.5514 -6.5514 -3.5279 -3.5279 -1.8521 -1.8521 -1.2222 -1.2222 7.7641 7.7641 8.3533 8.3533 8.8124 8.8124 12.4878 12.4878 15.1299 15.1299 16.0347 16.0347 18.0346 18.0346 k = 0.5774-0.0447 0.4860 ( 1531 PWs) bands (ev): -16.5311 -16.5311 -6.5508 -6.5508 -3.5296 -3.5296 -1.8651 -1.8651 -1.2114 -1.2114 7.7345 7.7345 8.3887 8.3887 8.8123 8.8123 12.5304 12.5304 15.0266 15.0266 16.0229 16.0229 18.1252 18.1252 k = 0.5714-0.0412 0.4957 ( 1531 PWs) bands (ev): -16.5305 -16.5305 -6.5502 -6.5502 -3.5313 -3.5313 -1.8785 -1.8785 -1.2006 -1.2006 7.7063 7.7063 8.4230 8.4230 8.8123 8.8123 12.5785 12.5785 14.9185 14.9185 16.0107 16.0107 18.2173 18.2173 k = 0.5655-0.0378 0.5055 ( 1535 PWs) bands (ev): -16.5300 -16.5300 -6.5497 -6.5497 -3.5332 -3.5332 -1.8918 -1.8918 -1.1899 -1.1899 7.6797 7.6797 8.4556 8.4556 8.8127 8.8127 12.6321 12.6321 14.8070 14.8070 15.9984 15.9984 18.3089 18.3089 k = 0.5595-0.0344 0.5152 ( 1535 PWs) bands (ev): -16.5294 -16.5294 -6.5491 -6.5491 -3.5353 -3.5353 -1.9047 -1.9047 -1.1796 -1.1796 7.6549 7.6549 8.4860 8.4860 8.8134 8.8134 12.6910 12.6910 14.6931 14.6931 15.9863 15.9863 18.3983 18.3983 k = 0.5536-0.0309 0.5249 ( 1533 PWs) bands (ev): -16.5288 -16.5288 -6.5485 -6.5485 -3.5373 -3.5373 -1.9171 -1.9171 -1.1699 -1.1699 7.6322 7.6322 8.5140 8.5140 8.8146 8.8146 12.7553 12.7553 14.5776 14.5776 15.9747 15.9747 18.4839 18.4839 k = 0.5476-0.0275 0.5346 ( 1531 PWs) bands (ev): -16.5282 -16.5282 -6.5479 -6.5479 -3.5395 -3.5395 -1.9287 -1.9287 -1.1609 -1.1609 7.6115 7.6115 8.5390 8.5390 8.8164 8.8164 12.8248 12.8248 14.4613 14.4613 15.9638 15.9638 18.5641 18.5641 k = 0.5417-0.0241 0.5443 ( 1529 PWs) bands (ev): -16.5276 -16.5276 -6.5474 -6.5474 -3.5415 -3.5415 -1.9392 -1.9392 -1.1528 -1.1528 7.5931 7.5931 8.5609 8.5609 8.8188 8.8188 12.8994 12.8994 14.3447 14.3447 15.9539 15.9539 18.6378 18.6378 k = 0.5357-0.0206 0.5541 ( 1529 PWs) bands (ev): -16.5271 -16.5271 -6.5469 -6.5469 -3.5436 -3.5436 -1.9487 -1.9487 -1.1457 -1.1457 7.5770 7.5770 8.5795 8.5795 8.8218 8.8218 12.9789 12.9789 14.2283 14.2283 15.9452 15.9452 18.7036 18.7036 k = 0.5298-0.0172 0.5638 ( 1535 PWs) bands (ev): -16.5266 -16.5266 -6.5465 -6.5465 -3.5455 -3.5455 -1.9569 -1.9569 -1.1396 -1.1396 7.5632 7.5632 8.5946 8.5946 8.8252 8.8252 13.0634 13.0634 14.1124 14.1124 15.9378 15.9378 18.7605 18.7605 k = 0.5238-0.0137 0.5735 ( 1539 PWs) bands (ev): -16.5261 -16.5261 -6.5461 -6.5461 -3.5472 -3.5472 -1.9637 -1.9637 -1.1347 -1.1347 7.5519 7.5519 8.6063 8.6063 8.8289 8.8289 13.1525 13.1525 13.9975 13.9975 15.9317 15.9317 18.8077 18.8077 k = 0.5179-0.0103 0.5832 ( 1544 PWs) bands (ev): -16.5258 -16.5258 -6.5458 -6.5458 -3.5486 -3.5486 -1.9690 -1.9690 -1.1308 -1.1308 7.5431 7.5431 8.6149 8.6149 8.8324 8.8324 13.2462 13.2462 13.8838 13.8838 15.9271 15.9271 18.8446 18.8446 k = 0.5119-0.0069 0.5929 ( 1540 PWs) bands (ev): -16.5255 -16.5255 -6.5456 -6.5456 -3.5497 -3.5497 -1.9729 -1.9729 -1.1280 -1.1280 7.5368 7.5368 8.6206 8.6206 8.8355 8.8355 13.3442 13.3442 13.7716 13.7716 15.9239 15.9239 18.8707 18.8707 k = 0.5060-0.0034 0.6027 ( 1540 PWs) bands (ev): -16.5253 -16.5253 -6.5455 -6.5455 -3.5504 -3.5504 -1.9752 -1.9752 -1.1264 -1.1264 7.5330 7.5330 8.6238 8.6238 8.8376 8.8376 13.4462 13.4462 13.6611 13.6611 15.9221 15.9221 18.8856 18.8856 k = 0.5000 0.0000 0.6124 ( 1540 PWs) bands (ev): -16.5252 -16.5252 -6.5455 -6.5455 -3.5507 -3.5507 -1.9760 -1.9760 -1.1259 -1.1259 7.5317 7.5317 8.6248 8.6248 8.8383 8.8383 13.5476 13.5476 13.5569 13.5569 15.9215 15.9215 18.8894 18.8894 k = 0.5000 0.0000 0.6124 ( 1540 PWs) bands (ev): -16.5252 -16.5252 -6.5455 -6.5455 -3.5507 -3.5507 -1.9760 -1.9760 -1.1259 -1.1259 7.5317 7.5317 8.6248 8.6248 8.8383 8.8383 13.5476 13.5476 13.5569 13.5569 15.9215 15.9215 18.8894 18.8894 k = 0.5000 0.0070 0.6024 ( 1540 PWs) bands (ev): -16.5254 -16.5254 -6.5461 -6.5461 -3.5496 -3.5496 -1.9746 -1.9746 -1.1258 -1.1258 7.5312 7.5312 8.6228 8.6228 8.8360 8.8360 13.5491 13.5491 13.5585 13.5585 15.9246 15.9246 18.8814 18.8814 k = 0.5000 0.0141 0.5925 ( 1540 PWs) bands (ev): -16.5257 -16.5257 -6.5482 -6.5482 -3.5464 -3.5464 -1.9705 -1.9705 -1.1254 -1.1254 7.5296 7.5296 8.6168 8.6168 8.8292 8.8292 13.5530 13.5530 13.5637 13.5637 15.9338 15.9338 18.8478 18.8478 k = 0.5000 0.0211 0.5825 ( 1544 PWs) bands (ev): -16.5263 -16.5263 -6.5515 -6.5515 -3.5411 -3.5411 -1.9636 -1.9636 -1.1247 -1.1247 7.5269 7.5269 8.6068 8.6068 8.8178 8.8178 13.5588 13.5588 13.5733 13.5733 15.9492 15.9492 18.7931 18.7931 k = 0.5000 0.0282 0.5725 ( 1538 PWs) bands (ev): -16.5272 -16.5272 -6.5562 -6.5562 -3.5337 -3.5337 -1.9540 -1.9540 -1.1238 -1.1238 7.5231 7.5231 8.5930 8.5930 8.8019 8.8019 13.5659 13.5659 13.5875 13.5875 15.9705 15.9705 18.7198 18.7198 k = 0.5000 0.0352 0.5626 ( 1536 PWs) bands (ev): -16.5282 -16.5282 -6.5621 -6.5621 -3.5243 -3.5243 -1.9418 -1.9418 -1.1226 -1.1226 7.5183 7.5183 8.5754 8.5754 8.7817 8.7817 13.5745 13.5745 13.6063 13.6063 15.9977 15.9977 18.6308 18.6308 k = 0.5000 0.0422 0.5526 ( 1534 PWs) bands (ev): -16.5295 -16.5295 -6.5693 -6.5693 -3.5130 -3.5130 -1.9269 -1.9269 -1.1211 -1.1211 7.5124 7.5124 8.5540 8.5540 8.7573 8.7573 13.5846 13.5846 13.6294 13.6294 16.0306 16.0306 18.5292 18.5292 k = 0.5000 0.0493 0.5427 ( 1532 PWs) bands (ev): -16.5310 -16.5310 -6.5776 -6.5776 -3.4998 -3.4998 -1.9096 -1.9096 -1.1193 -1.1193 7.5056 7.5056 8.5291 8.5291 8.7287 8.7287 13.5962 13.5962 13.6567 13.6567 16.0689 16.0689 18.4179 18.4179 k = 0.5000 0.0563 0.5327 ( 1534 PWs) bands (ev): -16.5328 -16.5328 -6.5869 -6.5869 -3.4849 -3.4849 -1.8898 -1.8898 -1.1171 -1.1171 7.4979 7.4979 8.5008 8.5008 8.6962 8.6962 13.6092 13.6092 13.6883 13.6883 16.1124 16.1124 18.2998 18.2998 k = 0.5000 0.0634 0.5228 ( 1530 PWs) bands (ev): -16.5347 -16.5347 -6.5972 -6.5972 -3.4683 -3.4683 -1.8676 -1.8676 -1.1147 -1.1147 7.4892 7.4892 8.4692 8.4692 8.6600 8.6600 13.6234 13.6234 13.7241 13.7241 16.1608 16.1608 18.1774 18.1774 k = 0.5000 0.0704 0.5128 ( 1524 PWs) bands (ev): -16.5368 -16.5368 -6.6084 -6.6084 -3.4501 -3.4501 -1.8432 -1.8432 -1.1119 -1.1119 7.4796 7.4796 8.4346 8.4346 8.6202 8.6202 13.6387 13.6387 13.7640 13.7640 16.2138 16.2138 18.0527 18.0527 k = 0.5000 0.0774 0.5028 ( 1526 PWs) bands (ev): -16.5390 -16.5390 -6.6205 -6.6205 -3.4306 -3.4306 -1.8167 -1.8167 -1.1087 -1.1087 7.4692 7.4692 8.3971 8.3971 8.5772 8.5772 13.6550 13.6550 13.8080 13.8080 16.2711 16.2711 17.9275 17.9275 k = 0.5000 0.0845 0.4929 ( 1528 PWs) bands (ev): -16.5415 -16.5415 -6.6332 -6.6332 -3.4098 -3.4098 -1.7882 -1.7882 -1.1052 -1.1052 7.4580 7.4580 8.3569 8.3569 8.5312 8.5312 13.6721 13.6721 13.8560 13.8560 16.3321 16.3321 17.8033 17.8033 k = 0.5000 0.0915 0.4829 ( 1528 PWs) bands (ev): -16.5440 -16.5440 -6.6466 -6.6466 -3.3879 -3.3879 -1.7579 -1.7579 -1.1013 -1.1013 7.4460 7.4460 8.3144 8.3144 8.4824 8.4824 13.6898 13.6898 13.9081 13.9081 16.3967 16.3967 17.6813 17.6813 k = 0.5000 0.0986 0.4730 ( 1534 PWs) bands (ev): -16.5467 -16.5467 -6.6604 -6.6604 -3.3650 -3.3650 -1.7259 -1.7259 -1.0969 -1.0969 7.4333 7.4333 8.2697 8.2697 8.4313 8.4313 13.7078 13.7078 13.9641 13.9641 16.4642 16.4642 17.5625 17.5625 k = 0.5000 0.1056 0.4630 ( 1530 PWs) bands (ev): -16.5495 -16.5495 -6.6747 -6.6747 -3.3413 -3.3413 -1.6924 -1.6924 -1.0921 -1.0921 7.4198 7.4198 8.2230 8.2230 8.3780 8.3780 13.7261 13.7261 14.0239 14.0239 16.5341 16.5341 17.4477 17.4477 k = 0.5000 0.1127 0.4531 ( 1528 PWs) bands (ev): -16.5524 -16.5524 -6.6893 -6.6893 -3.3170 -3.3170 -1.6575 -1.6575 -1.0869 -1.0869 7.4057 7.4057 8.1746 8.1746 8.3232 8.3232 13.7443 13.7443 14.0876 14.0876 16.6060 16.6060 17.3376 17.3376 k = 0.5000 0.1197 0.4431 ( 1528 PWs) bands (ev): -16.5554 -16.5554 -6.7041 -6.7041 -3.2921 -3.2921 -1.6215 -1.6215 -1.0812 -1.0812 7.3908 7.3908 8.1248 8.1248 8.2670 8.2670 13.7623 13.7623 14.1550 14.1550 16.6788 16.6788 17.2331 17.2331 k = 0.5000 0.1267 0.4331 ( 1528 PWs) bands (ev): -16.5584 -16.5584 -6.7191 -6.7191 -3.2669 -3.2669 -1.5846 -1.5846 -1.0751 -1.0751 7.3753 7.3753 8.0738 8.0738 8.2099 8.2099 13.7799 13.7799 14.2261 14.2261 16.7514 16.7514 17.1352 17.1352 k = 0.5000 0.1338 0.4232 ( 1530 PWs) bands (ev): -16.5615 -16.5615 -6.7340 -6.7340 -3.2415 -3.2415 -1.5469 -1.5469 -1.0684 -1.0684 7.3589 7.3589 8.0219 8.0219 8.1525 8.1525 13.7970 13.7970 14.3007 14.3007 16.8203 16.8203 17.0470 17.0470 k = 0.5000 0.1408 0.4132 ( 1530 PWs) bands (ev): -16.5646 -16.5646 -6.7490 -6.7490 -3.2161 -3.2161 -1.5087 -1.5087 -1.0613 -1.0613 7.3418 7.3418 7.9694 7.9694 8.0950 8.0950 13.8132 13.8132 14.3788 14.3788 16.8671 16.8671 16.9865 16.9865 k = 0.5000 0.1479 0.4033 ( 1530 PWs) bands (ev): -16.5677 -16.5677 -6.7637 -6.7637 -3.1908 -3.1908 -1.4702 -1.4702 -1.0537 -1.0537 7.3238 7.3238 7.9167 7.9167 8.0380 8.0380 13.8286 13.8286 14.4602 14.4602 16.8362 16.8362 17.0084 17.0084 k = 0.5000 0.1549 0.3933 ( 1530 PWs) bands (ev): -16.5708 -16.5708 -6.7783 -6.7783 -3.1658 -3.1658 -1.4317 -1.4317 -1.0456 -1.0456 7.3049 7.3049 7.8642 7.8642 7.9819 7.9819 13.8429 13.8429 14.5448 14.5448 16.7695 16.7695 17.0703 17.0703 k = 0.5000 0.1619 0.3834 ( 1526 PWs) bands (ev): -16.5739 -16.5739 -6.7926 -6.7926 -3.1412 -3.1412 -1.3934 -1.3934 -1.0370 -1.0370 7.2848 7.2848 7.8124 7.8124 7.9270 7.9270 13.8561 13.8561 14.6324 14.6324 16.7018 16.7018 17.1364 17.1364 k = 0.5000 0.1690 0.3734 ( 1526 PWs) bands (ev): -16.5769 -16.5769 -6.8065 -6.8065 -3.1172 -3.1172 -1.3557 -1.3557 -1.0279 -1.0279 7.2634 7.2634 7.7619 7.7619 7.8736 7.8736 13.8680 13.8680 14.7229 14.7229 16.6380 16.6380 17.2005 17.2005 k = 0.5000 0.1760 0.3634 ( 1526 PWs) bands (ev): -16.5798 -16.5798 -6.8199 -6.8199 -3.0939 -3.0939 -1.3187 -1.3187 -1.0183 -1.0183 7.2406 7.2406 7.7132 7.7132 7.8220 7.8220 13.8786 13.8786 14.8161 14.8161 16.5793 16.5793 17.2604 17.2604 k = 0.5000 0.1831 0.3535 ( 1520 PWs) bands (ev): -16.5827 -16.5827 -6.8329 -6.8329 -3.0714 -3.0714 -1.2829 -1.2829 -1.0081 -1.0081 7.2163 7.2163 7.6671 7.6671 7.7725 7.7725 13.8879 13.8879 14.9119 14.9119 16.5258 16.5258 17.3143 17.3143 k = 0.5000 0.1901 0.3435 ( 1520 PWs) bands (ev): -16.5855 -16.5855 -6.8453 -6.8453 -3.0499 -3.0499 -1.2484 -1.2484 -0.9974 -0.9974 7.1903 7.1903 7.6240 7.6240 7.7251 7.7251 13.8960 13.8960 15.0098 15.0098 16.4775 16.4775 17.3609 17.3609 k = 0.5000 0.1971 0.3336 ( 1520 PWs) bands (ev): -16.5881 -16.5881 -6.8570 -6.8570 -3.0294 -3.0294 -1.2158 -1.2158 -0.9862 -0.9862 7.1627 7.1627 7.5846 7.5846 7.6802 7.6802 13.9028 13.9028 15.1098 15.1098 16.4342 16.4342 17.3987 17.3987 k = 0.5000 0.2042 0.3236 ( 1520 PWs) bands (ev): -16.5906 -16.5906 -6.8681 -6.8681 -3.0101 -3.0101 -1.1852 -1.1852 -0.9744 -0.9744 7.1337 7.1337 7.5491 7.5491 7.6379 7.6379 13.9084 13.9084 15.2114 15.2114 16.3959 16.3959 17.4263 17.4263 k = 0.5000 0.2112 0.3137 ( 1518 PWs) bands (ev): -16.5930 -16.5930 -6.8785 -6.8785 -2.9920 -2.9920 -1.1570 -1.1570 -0.9620 -0.9620 7.1037 7.1037 7.5176 7.5176 7.5983 7.5983 13.9129 13.9129 15.3142 15.3142 16.3621 16.3621 17.4426 17.4426 k = 0.5000 0.2183 0.3037 ( 1520 PWs) bands (ev): -16.5952 -16.5952 -6.8881 -6.8881 -2.9753 -2.9753 -1.1315 -1.1315 -0.9492 -0.9492 7.0733 7.0733 7.4901 7.4901 7.5615 7.5615 13.9164 13.9164 15.4177 15.4177 16.3326 16.3326 17.4468 17.4468 k = 0.5000 0.2253 0.2937 ( 1516 PWs) bands (ev): -16.5973 -16.5973 -6.8970 -6.8970 -2.9600 -2.9600 -1.1087 -1.1087 -0.9361 -0.9361 7.0431 7.0431 7.4663 7.4663 7.5278 7.5278 13.9190 13.9190 15.5214 15.5214 16.3073 16.3073 17.4386 17.4386 k = 0.5000 0.2323 0.2838 ( 1518 PWs) bands (ev): -16.5991 -16.5991 -6.9049 -6.9049 -2.9461 -2.9461 -1.0889 -1.0889 -0.9228 -0.9228 7.0137 7.0137 7.4461 7.4461 7.4972 7.4972 13.9209 13.9209 15.6244 15.6244 16.2858 16.2858 17.4182 17.4182 k = 0.5000 0.2394 0.2738 ( 1516 PWs) bands (ev): -16.6008 -16.6008 -6.9121 -6.9121 -2.9337 -2.9337 -1.0720 -1.0720 -0.9098 -0.9098 6.9861 6.9861 7.4290 7.4290 7.4699 7.4699 13.9223 13.9223 15.7256 15.7256 16.2681 16.2681 17.3868 17.3868 k = 0.5000 0.2464 0.2639 ( 1514 PWs) bands (ev): -16.6022 -16.6022 -6.9183 -6.9183 -2.9229 -2.9229 -1.0578 -1.0578 -0.8974 -0.8974 6.9607 6.9607 7.4148 7.4148 7.4460 7.4460 13.9231 13.9231 15.8236 15.8236 16.2541 16.2541 17.3461 17.3461 k = 0.5000 0.2535 0.2539 ( 1518 PWs) bands (ev): -16.6035 -16.6035 -6.9236 -6.9236 -2.9138 -2.9138 -1.0462 -1.0462 -0.8861 -0.8861 6.9382 6.9382 7.4031 7.4031 7.4257 7.4257 13.9236 13.9236 15.9159 15.9159 16.2440 16.2440 17.2985 17.2985 k = 0.5000 0.2605 0.2440 ( 1518 PWs) bands (ev): -16.6045 -16.6045 -6.9280 -6.9280 -2.9062 -2.9062 -1.0370 -1.0370 -0.8762 -0.8762 6.9192 6.9192 7.3937 7.3937 7.4091 7.4091 13.9238 13.9238 15.9992 15.9992 16.2387 16.2387 17.2475 17.2475 k = 0.5000 0.2676 0.2340 ( 1518 PWs) bands (ev): -16.6053 -16.6053 -6.9314 -6.9314 -2.9003 -2.9003 -1.0300 -1.0300 -0.8681 -0.8681 6.9039 6.9039 7.3863 7.3863 7.3964 7.3964 13.9239 13.9239 16.0681 16.0681 16.2397 16.2397 17.1977 17.1977 k = 0.5000 0.2746 0.2240 ( 1516 PWs) bands (ev): -16.6059 -16.6059 -6.9338 -6.9338 -2.8961 -2.8961 -1.0251 -1.0251 -0.8621 -0.8621 6.8928 6.8928 7.3805 7.3805 7.3878 7.3878 13.9239 13.9239 16.1155 16.1155 16.2491 16.2491 17.1546 17.1546 k = 0.5000 0.2816 0.2141 ( 1508 PWs) bands (ev): -16.6063 -16.6063 -6.9353 -6.9353 -2.8935 -2.8935 -1.0222 -1.0222 -0.8584 -0.8584 6.8860 6.8860 7.3765 7.3765 7.3832 7.3832 13.9239 13.9239 16.1395 16.1395 16.2631 16.2631 17.1248 17.1248 k = 0.5000 0.2887 0.2041 ( 1502 PWs) bands (ev): -16.6064 -16.6064 -6.9358 -6.9358 -2.8927 -2.8927 -1.0212 -1.0212 -0.8572 -0.8572 6.8838 6.8838 7.3751 7.3751 7.3818 7.3818 13.9239 13.9239 16.1461 16.1461 16.2698 16.2698 17.1141 17.1141 k = 0.5000 0.2887 0.2041 ( 1502 PWs) bands (ev): -16.6064 -16.6064 -6.9358 -6.9358 -2.8927 -2.8927 -1.0212 -1.0212 -0.8572 -0.8572 6.8838 6.8838 7.3751 7.3751 7.3818 7.3818 13.9239 13.9239 16.1461 16.1461 16.2698 16.2698 17.1141 17.1141 k = 0.4965 0.2867 0.2155 ( 1508 PWs) bands (ev): -16.6063 -16.6063 -6.9353 -6.9353 -2.8935 -2.8935 -1.0222 -1.0222 -0.8584 -0.8584 6.8860 6.8860 7.3765 7.3765 7.3832 7.3832 13.9239 13.9239 16.1396 16.1396 16.2632 16.2632 17.1245 17.1245 k = 0.4931 0.2847 0.2268 ( 1514 PWs) bands (ev): -16.6059 -16.6059 -6.9339 -6.9339 -2.8960 -2.8960 -1.0250 -1.0250 -0.8620 -0.8620 6.8925 6.8925 7.3804 7.3804 7.3877 7.3877 13.9239 13.9239 16.1165 16.1165 16.2495 16.2495 17.1536 17.1536 k = 0.4896 0.2827 0.2381 ( 1516 PWs) bands (ev): -16.6054 -16.6054 -6.9315 -6.9315 -2.9001 -2.9001 -1.0297 -1.0297 -0.8678 -0.8678 6.9034 6.9034 7.3859 7.3859 7.3961 7.3961 13.9239 13.9239 16.0706 16.0706 16.2399 16.2399 17.1958 17.1958 k = 0.4861 0.2807 0.2495 ( 1516 PWs) bands (ev): -16.6046 -16.6046 -6.9282 -6.9282 -2.9058 -2.9058 -1.0365 -1.0365 -0.8757 -0.8757 6.9182 6.9182 7.3929 7.3929 7.4087 7.4087 13.9238 13.9238 16.0038 16.0038 16.2382 16.2382 17.2448 17.2448 k = 0.4826 0.2787 0.2608 ( 1516 PWs) bands (ev): -16.6036 -16.6036 -6.9239 -6.9239 -2.9132 -2.9132 -1.0454 -1.0454 -0.8854 -0.8854 6.9369 6.9369 7.4013 7.4013 7.4255 7.4255 13.9235 13.9235 15.9228 15.9228 16.2427 16.2427 17.2951 17.2951 k = 0.4792 0.2766 0.2722 ( 1512 PWs) bands (ev): -16.6023 -16.6023 -6.9188 -6.9188 -2.9221 -2.9221 -1.0566 -1.0566 -0.8966 -0.8966 6.9589 6.9589 7.4114 7.4114 7.4464 7.4464 13.9230 13.9230 15.8331 15.8331 16.2514 16.2514 17.3425 17.3425 k = 0.4757 0.2746 0.2835 ( 1515 PWs) bands (ev): -16.6009 -16.6009 -6.9127 -6.9127 -2.9326 -2.9326 -1.0702 -1.0702 -0.9089 -0.9089 6.9840 6.9840 7.4232 7.4232 7.4714 7.4714 13.9219 13.9219 15.7385 15.7385 16.2634 16.2634 17.3836 17.3836 k = 0.4722 0.2726 0.2948 ( 1515 PWs) bands (ev): -16.5993 -16.5993 -6.9058 -6.9058 -2.9447 -2.9447 -1.0863 -1.0863 -0.9220 -0.9220 7.0117 7.0117 7.4366 7.4366 7.5005 7.5005 13.9201 13.9201 15.6415 15.6415 16.2782 16.2782 17.4159 17.4159 k = 0.4688 0.2706 0.3062 ( 1513 PWs) bands (ev): -16.5975 -16.5975 -6.8980 -6.8980 -2.9582 -2.9582 -1.1050 -1.1050 -0.9356 -0.9356 7.0415 7.0415 7.4515 7.4515 7.5339 7.5339 13.9172 13.9172 15.5439 15.5439 16.2957 16.2957 17.4376 17.4376 k = 0.4653 0.2686 0.3175 ( 1513 PWs) bands (ev): -16.5955 -16.5955 -6.8894 -6.8894 -2.9732 -2.9732 -1.1262 -1.1262 -0.9494 -0.9494 7.0731 7.0731 7.4680 7.4680 7.5715 7.5715 13.9128 13.9128 15.4474 15.4474 16.3157 16.3157 17.4478 17.4478 k = 0.4618 0.2666 0.3289 ( 1513 PWs) bands (ev): -16.5933 -16.5933 -6.8800 -6.8800 -2.9895 -2.9895 -1.1498 -1.1498 -0.9633 -0.9633 7.1059 7.1059 7.4859 7.4859 7.6131 7.6131 13.9064 13.9064 15.3535 15.3535 16.3383 16.3383 17.4460 17.4460 k = 0.4583 0.2646 0.3402 ( 1514 PWs) bands (ev): -16.5910 -16.5910 -6.8699 -6.8699 -3.0072 -3.0072 -1.1756 -1.1756 -0.9771 -0.9771 7.1397 7.1397 7.5052 7.5052 7.6588 7.6588 13.8971 13.8971 15.2635 15.2635 16.3633 16.3633 17.4326 17.4326 k = 0.4549 0.2626 0.3515 ( 1520 PWs) bands (ev): -16.5886 -16.5886 -6.8591 -6.8591 -3.0262 -3.0262 -1.2033 -1.2033 -0.9909 -0.9909 7.1741 7.1741 7.5258 7.5258 7.7083 7.7083 13.8842 13.8842 15.1788 15.1788 16.3909 16.3909 17.4083 17.4083 k = 0.4514 0.2606 0.3629 ( 1524 PWs) bands (ev): -16.5860 -16.5860 -6.8476 -6.8476 -3.0463 -3.0463 -1.2326 -1.2326 -1.0046 -1.0046 7.2090 7.2090 7.5477 7.5477 7.7611 7.7611 13.8665 13.8665 15.1011 15.1011 16.4209 16.4209 17.3742 17.3742 k = 0.4479 0.2586 0.3742 ( 1524 PWs) bands (ev): -16.5833 -16.5833 -6.8354 -6.8354 -3.0675 -3.0675 -1.2632 -1.2632 -1.0182 -1.0182 7.2441 7.2441 7.5707 7.5707 7.8171 7.8171 13.8432 13.8432 15.0318 15.0318 16.4536 16.4536 17.3315 17.3315 k = 0.4444 0.2566 0.3856 ( 1524 PWs) bands (ev): -16.5805 -16.5805 -6.8228 -6.8228 -3.0897 -3.0897 -1.2947 -1.2947 -1.0317 -1.0317 7.2793 7.2793 7.5947 7.5947 7.8756 7.8756 13.8130 13.8130 14.9722 14.9722 16.4887 16.4887 17.2816 17.2816 k = 0.4410 0.2546 0.3969 ( 1519 PWs) bands (ev): -16.5776 -16.5776 -6.8096 -6.8096 -3.1128 -3.1128 -1.3269 -1.3269 -1.0453 -1.0453 7.3145 7.3145 7.6197 7.6197 7.9363 7.9363 13.7753 13.7753 14.9236 14.9236 16.5264 16.5264 17.2259 17.2259 k = 0.4375 0.2526 0.4082 ( 1525 PWs) bands (ev): -16.5747 -16.5747 -6.7959 -6.7959 -3.1366 -3.1366 -1.3594 -1.3594 -1.0588 -1.0588 7.3497 7.3497 7.6455 7.6455 7.9985 7.9985 13.7295 13.7295 14.8866 14.8866 16.5665 16.5665 17.1657 17.1657 k = 0.4340 0.2506 0.4196 ( 1523 PWs) bands (ev): -16.5717 -16.5717 -6.7819 -6.7819 -3.1611 -3.1611 -1.3921 -1.3921 -1.0722 -1.0722 7.3848 7.3848 7.6721 7.6721 8.0617 8.0617 13.6758 13.6758 14.8615 14.8615 16.6088 16.6088 17.1024 17.1024 k = 0.4306 0.2486 0.4309 ( 1525 PWs) bands (ev): -16.5687 -16.5687 -6.7675 -6.7675 -3.1861 -3.1861 -1.4245 -1.4245 -1.0857 -1.0857 7.4197 7.4197 7.6994 7.6994 8.1254 8.1254 13.6147 13.6147 14.8480 14.8480 16.6530 16.6530 17.0373 17.0373 k = 0.4271 0.2466 0.4423 ( 1525 PWs) bands (ev): -16.5657 -16.5657 -6.7529 -6.7529 -3.2114 -3.2114 -1.4566 -1.4566 -1.0990 -1.0990 7.4546 7.4546 7.7273 7.7273 8.1890 8.1890 13.5471 13.5471 14.8452 14.8452 16.6977 16.6977 16.9727 16.9727 k = 0.4236 0.2446 0.4536 ( 1529 PWs) bands (ev): -16.5627 -16.5627 -6.7381 -6.7381 -3.2370 -3.2370 -1.4881 -1.4881 -1.1123 -1.1123 7.4893 7.4893 7.7556 7.7556 8.2519 8.2519 13.4742 13.4742 14.8523 14.8523 16.7388 16.7388 16.9135 16.9135 k = 0.4201 0.2426 0.4649 ( 1525 PWs) bands (ev): -16.5598 -16.5598 -6.7232 -6.7232 -3.2625 -3.2625 -1.5189 -1.5189 -1.1254 -1.1254 7.5238 7.5238 7.7843 7.7843 8.3136 8.3136 13.3970 13.3970 14.8683 14.8683 16.7572 16.7572 16.8795 16.8795 k = 0.4167 0.2406 0.4763 ( 1527 PWs) bands (ev): -16.5568 -16.5568 -6.7083 -6.7083 -3.2880 -3.2880 -1.5487 -1.5487 -1.1384 -1.1384 7.5581 7.5581 7.8133 7.8133 8.3736 8.3736 13.3167 13.3167 14.8921 14.8921 16.7242 16.7242 16.8997 16.8997 k = 0.4132 0.2386 0.4876 ( 1526 PWs) bands (ev): -16.5540 -16.5540 -6.6934 -6.6934 -3.3131 -3.3131 -1.5775 -1.5775 -1.1512 -1.1512 7.5921 7.5921 7.8425 7.8425 8.4314 8.4314 13.2343 13.2343 14.9230 14.9230 16.6666 16.6666 16.9481 16.9481 k = 0.4097 0.2366 0.4990 ( 1524 PWs) bands (ev): -16.5513 -16.5513 -6.6786 -6.6786 -3.3378 -3.3378 -1.6051 -1.6051 -1.1637 -1.1637 7.6259 7.6259 7.8719 7.8719 8.4866 8.4866 13.1505 13.1505 14.9600 14.9600 16.6041 16.6041 17.0050 17.0050 k = 0.4062 0.2345 0.5103 ( 1520 PWs) bands (ev): -16.5486 -16.5486 -6.6640 -6.6640 -3.3618 -3.3618 -1.6314 -1.6314 -1.1760 -1.1760 7.6593 7.6593 7.9012 7.9012 8.5386 8.5386 13.0661 13.0661 15.0026 15.0026 16.5413 16.5413 17.0661 17.0661 k = 0.4028 0.2325 0.5217 ( 1526 PWs) bands (ev): -16.5461 -16.5461 -6.6497 -6.6497 -3.3850 -3.3850 -1.6563 -1.6563 -1.1879 -1.1879 7.6923 7.6923 7.9306 7.9306 8.5871 8.5871 12.9816 12.9816 15.0501 15.0501 16.4799 16.4799 17.1298 17.1298 k = 0.3993 0.2305 0.5330 ( 1526 PWs) bands (ev): -16.5438 -16.5438 -6.6357 -6.6357 -3.4072 -3.4072 -1.6798 -1.6798 -1.1995 -1.1995 7.7249 7.7249 7.9598 7.9598 8.6317 8.6317 12.8975 12.8975 15.1020 15.1020 16.4204 16.4204 17.1953 17.1953 k = 0.3958 0.2285 0.5443 ( 1528 PWs) bands (ev): -16.5416 -16.5416 -6.6222 -6.6222 -3.4282 -3.4282 -1.7017 -1.7017 -1.2107 -1.2107 7.7571 7.7571 7.9888 7.9888 8.6721 8.6721 12.8143 12.8143 15.1577 15.1577 16.3634 16.3634 17.2622 17.2622 k = 0.3924 0.2265 0.5557 ( 1528 PWs) bands (ev): -16.5396 -16.5396 -6.6091 -6.6091 -3.4480 -3.4480 -1.7221 -1.7221 -1.2215 -1.2215 7.7888 7.7888 8.0175 8.0175 8.7080 8.7080 12.7322 12.7322 15.2169 15.2169 16.3090 16.3090 17.3298 17.3298 k = 0.3889 0.2245 0.5670 ( 1526 PWs) bands (ev): -16.5379 -16.5379 -6.5967 -6.5967 -3.4662 -3.4662 -1.7407 -1.7407 -1.2318 -1.2318 7.8201 7.8201 8.0460 8.0460 8.7393 8.7393 12.6516 12.6516 15.2791 15.2791 16.2574 16.2574 17.3973 17.3973 k = 0.3854 0.2225 0.5784 ( 1525 PWs) bands (ev): -16.5364 -16.5364 -6.5848 -6.5848 -3.4829 -3.4829 -1.7577 -1.7577 -1.2416 -1.2416 7.8508 7.8508 8.0740 8.0740 8.7656 8.7656 12.5727 12.5727 15.3438 15.3438 16.2087 16.2087 17.4641 17.4641 k = 0.3819 0.2205 0.5897 ( 1522 PWs) bands (ev): -16.5351 -16.5351 -6.5736 -6.5736 -3.4979 -3.4979 -1.7730 -1.7730 -1.2508 -1.2508 7.8809 7.8809 8.1016 8.1016 8.7869 8.7869 12.4956 12.4956 15.4105 15.4105 16.1630 16.1630 17.5291 17.5291 k = 0.3785 0.2185 0.6010 ( 1526 PWs) bands (ev): -16.5341 -16.5341 -6.5631 -6.5631 -3.5111 -3.5111 -1.7864 -1.7864 -1.2595 -1.2595 7.9104 7.9104 8.1288 8.1288 8.8030 8.8030 12.4206 12.4206 15.4788 15.4788 16.1202 16.1202 17.5912 17.5912 k = 0.3750 0.2165 0.6124 ( 1528 PWs) bands (ev): -16.5333 -16.5333 -6.5534 -6.5534 -3.5224 -3.5224 -1.7981 -1.7981 -1.2675 -1.2675 7.9394 7.9394 8.1554 8.1554 8.8140 8.8140 12.3478 12.3478 15.5480 15.5480 16.0805 16.0805 17.6489 17.6489 k = 0.6250-0.0722 0.4082 ( 1528 PWs) bands (ev): -16.5333 -16.5333 -6.5534 -6.5534 -3.5224 -3.5224 -1.7981 -1.7981 -1.2675 -1.2675 7.9394 7.9394 8.1554 8.1554 8.8140 8.8140 12.3478 12.3478 15.5480 15.5480 16.0805 16.0805 17.6489 17.6489 k = 0.6190-0.0825 0.4082 ( 1528 PWs) bands (ev): -16.5324 -16.5324 -6.5372 -6.5372 -3.5398 -3.5398 -1.8161 -1.8161 -1.2806 -1.2806 7.9885 7.9885 8.2007 8.2007 8.8284 8.8284 12.2267 12.2267 15.6683 15.6683 16.0140 16.0140 17.7426 17.7426 k = 0.6131-0.0928 0.4082 ( 1524 PWs) bands (ev): -16.5317 -16.5317 -6.5210 -6.5210 -3.5567 -3.5567 -1.8335 -1.8335 -1.2932 -1.2932 8.0376 8.0376 8.2460 8.2460 8.8425 8.8425 12.1089 12.1089 15.7912 15.7912 15.9455 15.9455 17.8345 17.8345 k = 0.6071-0.1031 0.4082 ( 1528 PWs) bands (ev): -16.5311 -16.5311 -6.5048 -6.5048 -3.5731 -3.5731 -1.8502 -1.8502 -1.3053 -1.3053 8.0863 8.0863 8.2913 8.2913 8.8563 8.8563 11.9949 11.9949 15.8752 15.8752 15.9173 15.9173 17.9242 17.9242 k = 0.6012-0.1134 0.4082 ( 1528 PWs) bands (ev): -16.5307 -16.5307 -6.4887 -6.4887 -3.5889 -3.5889 -1.8661 -1.8661 -1.3168 -1.3168 8.1344 8.1344 8.3363 8.3363 8.8697 8.8697 11.8850 11.8850 15.8051 15.8051 16.0452 16.0452 18.0112 18.0112 k = 0.5952-0.1237 0.4082 ( 1530 PWs) bands (ev): -16.5304 -16.5304 -6.4728 -6.4728 -3.6040 -3.6040 -1.8813 -1.8813 -1.3278 -1.3278 8.1817 8.1817 8.3808 8.3808 8.8828 8.8828 11.7795 11.7795 15.7348 15.7348 16.1758 16.1758 18.0946 18.0946 k = 0.5893-0.1340 0.4082 ( 1530 PWs) bands (ev): -16.5301 -16.5301 -6.4572 -6.4572 -3.6185 -3.6185 -1.8958 -1.8958 -1.3381 -1.3381 8.2277 8.2277 8.4247 8.4247 8.8955 8.8955 11.6786 11.6786 15.6652 15.6652 16.3090 16.3090 18.1726 18.1726 k = 0.5833-0.1443 0.4082 ( 1530 PWs) bands (ev): -16.5300 -16.5300 -6.4420 -6.4420 -3.6322 -3.6322 -1.9094 -1.9094 -1.3479 -1.3479 8.2723 8.2723 8.4676 8.4676 8.9078 8.9078 11.5826 11.5826 15.5969 15.5969 16.4446 16.4446 18.2376 18.2376 k = 0.5774-0.1546 0.4082 ( 1530 PWs) bands (ev): -16.5300 -16.5300 -6.4273 -6.4273 -3.6452 -3.6452 -1.9221 -1.9221 -1.3571 -1.3571 8.3150 8.3150 8.5095 8.5095 8.9196 8.9196 11.4918 11.4918 15.5304 15.5304 16.5825 16.5825 18.2604 18.2604 k = 0.5714-0.1650 0.4082 ( 1530 PWs) bands (ev): -16.5300 -16.5300 -6.4133 -6.4133 -3.6574 -3.6574 -1.9340 -1.9340 -1.3656 -1.3656 8.3556 8.3556 8.5500 8.5500 8.9309 8.9309 11.4065 11.4065 15.4664 15.4664 16.7226 16.7226 18.2391 18.2391 k = 0.5655-0.1753 0.4082 ( 1530 PWs) bands (ev): -16.5301 -16.5301 -6.4000 -6.4000 -3.6688 -3.6688 -1.9451 -1.9451 -1.3735 -1.3735 8.3938 8.3938 8.5889 8.5889 8.9417 8.9417 11.3268 11.3268 15.4054 15.4054 16.8649 16.8649 18.2074 18.2074 k = 0.5595-0.1856 0.4082 ( 1542 PWs) bands (ev): -16.5302 -16.5302 -6.3875 -6.3875 -3.6793 -3.6793 -1.9552 -1.9552 -1.3807 -1.3807 8.4294 8.4294 8.6259 8.6259 8.9518 8.9518 11.2530 11.2530 15.3477 15.3477 17.0092 17.0092 18.1747 18.1747 k = 0.5536-0.1959 0.4082 ( 1542 PWs) bands (ev): -16.5304 -16.5304 -6.3759 -6.3759 -3.6889 -3.6889 -1.9645 -1.9645 -1.3873 -1.3873 8.4621 8.4621 8.6607 8.6607 8.9614 8.9614 11.1854 11.1854 15.2941 15.2941 17.1553 17.1553 18.1431 18.1431 k = 0.5476-0.2062 0.4082 ( 1548 PWs) bands (ev): -16.5306 -16.5306 -6.3653 -6.3653 -3.6976 -3.6976 -1.9728 -1.9728 -1.3932 -1.3932 8.4917 8.4917 8.6931 8.6931 8.9703 8.9703 11.1241 11.1241 15.2447 15.2447 17.3030 17.3030 18.1135 18.1135 k = 0.5417-0.2165 0.4082 ( 1548 PWs) bands (ev): -16.5307 -16.5307 -6.3558 -6.3558 -3.7053 -3.7053 -1.9801 -1.9801 -1.3984 -1.3984 8.5181 8.5181 8.7227 8.7227 8.9784 8.9784 11.0694 11.0694 15.2002 15.2002 17.4520 17.4520 18.0867 18.0867 k = 0.5357-0.2268 0.4082 ( 1542 PWs) bands (ev): -16.5309 -16.5309 -6.3474 -6.3474 -3.7121 -3.7121 -1.9865 -1.9865 -1.4029 -1.4029 8.5412 8.5412 8.7491 8.7491 8.9857 8.9857 11.0214 11.0214 15.1608 15.1608 17.6018 17.6018 18.0629 18.0629 k = 0.5298-0.2371 0.4082 ( 1542 PWs) bands (ev): -16.5310 -16.5310 -6.3401 -6.3401 -3.7178 -3.7178 -1.9920 -1.9920 -1.4068 -1.4068 8.5609 8.5609 8.7721 8.7721 8.9921 8.9921 10.9804 10.9804 15.1268 15.1268 17.7513 17.7513 18.0428 18.0428 k = 0.5238-0.2474 0.4082 ( 1538 PWs) bands (ev): -16.5312 -16.5312 -6.3342 -6.3342 -3.7226 -3.7226 -1.9964 -1.9964 -1.4099 -1.4099 8.5770 8.5770 8.7913 8.7913 8.9975 8.9975 10.9466 10.9466 15.0987 15.0987 17.8976 17.8976 18.0284 18.0284 k = 0.5179-0.2577 0.4082 ( 1534 PWs) bands (ev): -16.5313 -16.5313 -6.3294 -6.3294 -3.7263 -3.7263 -1.9999 -1.9999 -1.4124 -1.4124 8.5896 8.5896 8.8066 8.8066 9.0018 9.0018 10.9201 10.9201 15.0765 15.0765 17.9964 17.9964 18.0615 18.0615 k = 0.5119-0.2681 0.4082 ( 1526 PWs) bands (ev): -16.5314 -16.5314 -6.3261 -6.3261 -3.7289 -3.7289 -2.0024 -2.0024 -1.4141 -1.4141 8.5986 8.5986 8.8177 8.8177 9.0049 9.0049 10.9011 10.9011 15.0605 15.0605 17.9957 17.9957 18.1884 18.1884 k = 0.5060-0.2784 0.4082 ( 1524 PWs) bands (ev): -16.5314 -16.5314 -6.3240 -6.3240 -3.7305 -3.7305 -2.0039 -2.0039 -1.4152 -1.4152 8.6040 8.6040 8.8244 8.8244 9.0069 9.0069 10.8896 10.8896 15.0509 15.0509 17.9910 17.9910 18.2981 18.2981 k = 0.5000-0.2887 0.4082 ( 1524 PWs) bands (ev): -16.5314 -16.5314 -6.3233 -6.3233 -3.7310 -3.7310 -2.0044 -2.0044 -1.4155 -1.4155 8.6058 8.6058 8.8266 8.8266 9.0075 9.0075 10.8858 10.8858 15.0476 15.0476 17.9892 17.9892 18.3457 18.3457 Writing output data file BaO.save init_run : 0.14s CPU 0.28s WALL ( 1 calls) electrons : 42.43s CPU 43.60s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 42.43s CPU 43.59s 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 ( 384 calls) cegterg : 39.72s CPU 40.51s WALL ( 396 calls) Called by sum_band: Called by *egterg: h_psi : 19.06s CPU 19.78s WALL ( 7058 calls) s_psi : 0.52s CPU 0.60s WALL ( 7058 calls) g_psi : 0.04s CPU 0.05s WALL ( 6278 calls) cdiaghg : 19.08s CPU 19.05s WALL ( 6662 calls) cegterg:over : 0.98s CPU 1.20s WALL ( 6278 calls) cegterg:upda : 0.86s CPU 0.92s WALL ( 6278 calls) cegterg:last : 0.48s CPU 0.50s WALL ( 1386 calls) cdiaghg:chol : 0.89s CPU 0.96s WALL ( 6662 calls) cdiaghg:inve : 0.44s CPU 0.38s WALL ( 6662 calls) cdiaghg:para : 1.21s CPU 1.22s WALL ( 13324 calls) Called by h_psi: h_psi:vloc : 17.54s CPU 18.29s WALL ( 7058 calls) h_psi:vnl : 1.51s CPU 1.46s WALL ( 7058 calls) add_vuspsi : 0.76s CPU 0.77s WALL ( 7058 calls) General routines calbec : 0.73s CPU 0.67s WALL ( 7058 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 16.30s CPU 16.97s WALL ( 404692 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.07s CPU 0.13s WALL ( 768 calls) Parallel routines fft_scatter : 8.82s CPU 8.83s WALL ( 404715 calls) PWSCF : 0m49.44s CPU 1m 1.60s WALL This run was terminated on: 14: 0:26 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=