Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 1:45 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: ./HCl.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 22 18 5 430 317 51 Max 23 19 6 435 327 56 Sum 823 673 199 15593 11575 1917 bravais-lattice index = 14 lattice parameter (alat) = 7.3159 a.u. unit-cell volume = 276.8783 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.315903 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Cl 7.00 35.45300 Cl( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 384 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 2) = ( 0.0086207 -0.0049772 0.0070388), wk = 0.0026042 k( 3) = ( 0.0172414 -0.0099543 0.0140775), wk = 0.0026042 k( 4) = ( 0.0258621 -0.0149315 0.0211163), wk = 0.0026042 k( 5) = ( 0.0344828 -0.0199086 0.0281551), wk = 0.0026042 k( 6) = ( 0.0431035 -0.0248858 0.0351938), wk = 0.0026042 k( 7) = ( 0.0517241 -0.0298629 0.0422326), wk = 0.0026042 k( 8) = ( 0.0603448 -0.0348401 0.0492713), wk = 0.0026042 k( 9) = ( 0.0689655 -0.0398173 0.0563101), wk = 0.0026042 k( 10) = ( 0.0775862 -0.0447944 0.0633489), wk = 0.0026042 k( 11) = ( 0.0862069 -0.0497716 0.0703876), wk = 0.0026042 k( 12) = ( 0.0948276 -0.0547487 0.0774264), wk = 0.0026042 k( 13) = ( 0.1034483 -0.0597259 0.0844652), wk = 0.0026042 k( 14) = ( 0.1120690 -0.0647030 0.0915039), wk = 0.0026042 k( 15) = ( 0.1206897 -0.0696802 0.0985427), wk = 0.0026042 k( 16) = ( 0.1293103 -0.0746574 0.1055815), wk = 0.0026042 k( 17) = ( 0.1379310 -0.0796345 0.1126202), wk = 0.0026042 k( 18) = ( 0.1465517 -0.0846117 0.1196590), wk = 0.0026042 k( 19) = ( 0.1551724 -0.0895888 0.1266977), wk = 0.0026042 k( 20) = ( 0.1637931 -0.0945660 0.1337365), wk = 0.0026042 k( 21) = ( 0.1724138 -0.0995431 0.1407753), wk = 0.0026042 k( 22) = ( 0.1810345 -0.1045203 0.1478140), wk = 0.0026042 k( 23) = ( 0.1896552 -0.1094975 0.1548528), wk = 0.0026042 k( 24) = ( 0.1982759 -0.1144746 0.1618916), wk = 0.0026042 k( 25) = ( 0.2068966 -0.1194518 0.1689303), wk = 0.0026042 k( 26) = ( 0.2155172 -0.1244289 0.1759691), wk = 0.0026042 k( 27) = ( 0.2241379 -0.1294061 0.1830079), wk = 0.0026042 k( 28) = ( 0.2327586 -0.1343833 0.1900466), wk = 0.0026042 k( 29) = ( 0.2413793 -0.1393604 0.1970854), wk = 0.0026042 k( 30) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0026042 k( 31) = ( 0.2586207 -0.1493147 0.2111629), wk = 0.0026042 k( 32) = ( 0.2672414 -0.1542919 0.2182017), wk = 0.0026042 k( 33) = ( 0.2758621 -0.1592690 0.2252404), wk = 0.0026042 k( 34) = ( 0.2844828 -0.1642462 0.2322792), wk = 0.0026042 k( 35) = ( 0.2931034 -0.1692234 0.2393180), wk = 0.0026042 k( 36) = ( 0.3017241 -0.1742005 0.2463567), wk = 0.0026042 k( 37) = ( 0.3103448 -0.1791777 0.2533955), wk = 0.0026042 k( 38) = ( 0.3189655 -0.1841548 0.2604343), wk = 0.0026042 k( 39) = ( 0.3275862 -0.1891320 0.2674730), wk = 0.0026042 k( 40) = ( 0.3362069 -0.1941091 0.2745118), wk = 0.0026042 k( 41) = ( 0.3448276 -0.1990863 0.2815505), wk = 0.0026042 k( 42) = ( 0.3534483 -0.2040635 0.2885893), wk = 0.0026042 k( 43) = ( 0.3620690 -0.2090406 0.2956281), wk = 0.0026042 k( 44) = ( 0.3706897 -0.2140178 0.3026668), wk = 0.0026042 k( 45) = ( 0.3793103 -0.2189949 0.3097056), wk = 0.0026042 k( 46) = ( 0.3879310 -0.2239721 0.3167444), wk = 0.0026042 k( 47) = ( 0.3965517 -0.2289492 0.3237831), wk = 0.0026042 k( 48) = ( 0.4051724 -0.2339264 0.3308219), wk = 0.0026042 k( 49) = ( 0.4137931 -0.2389036 0.3378607), wk = 0.0026042 k( 50) = ( 0.4224138 -0.2438807 0.3448994), wk = 0.0026042 k( 51) = ( 0.4310345 -0.2488579 0.3519382), wk = 0.0026042 k( 52) = ( 0.4396552 -0.2538350 0.3589769), wk = 0.0026042 k( 53) = ( 0.4482759 -0.2588122 0.3660157), wk = 0.0026042 k( 54) = ( 0.4568966 -0.2637893 0.3730545), wk = 0.0026042 k( 55) = ( 0.4655172 -0.2687665 0.3800932), wk = 0.0026042 k( 56) = ( 0.4741379 -0.2737437 0.3871320), wk = 0.0026042 k( 57) = ( 0.4827586 -0.2787208 0.3941708), wk = 0.0026042 k( 58) = ( 0.4913793 -0.2836980 0.4012095), wk = 0.0026042 k( 59) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0026042 k( 60) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0026042 k( 61) = ( 0.5000000 -0.2787208 0.4152871), wk = 0.0026042 k( 62) = ( 0.5000000 -0.2687665 0.4223258), wk = 0.0026042 k( 63) = ( 0.5000000 -0.2588122 0.4293646), wk = 0.0026042 k( 64) = ( 0.5000000 -0.2488579 0.4364033), wk = 0.0026042 k( 65) = ( 0.5000000 -0.2389036 0.4434421), wk = 0.0026042 k( 66) = ( 0.5000000 -0.2289492 0.4504809), wk = 0.0026042 k( 67) = ( 0.5000000 -0.2189949 0.4575196), wk = 0.0026042 k( 68) = ( 0.5000000 -0.2090406 0.4645584), wk = 0.0026042 k( 69) = ( 0.5000000 -0.1990863 0.4715972), wk = 0.0026042 k( 70) = ( 0.5000000 -0.1891320 0.4786359), wk = 0.0026042 k( 71) = ( 0.5000000 -0.1791777 0.4856747), wk = 0.0026042 k( 72) = ( 0.5000000 -0.1692233 0.4927135), wk = 0.0026042 k( 73) = ( 0.5000000 -0.1592690 0.4997522), wk = 0.0026042 k( 74) = ( 0.5000000 -0.1493147 0.5067910), wk = 0.0026042 k( 75) = ( 0.5000000 -0.1393604 0.5138297), wk = 0.0026042 k( 76) = ( 0.5000000 -0.1294061 0.5208685), wk = 0.0026042 k( 77) = ( 0.5000000 -0.1194518 0.5279073), wk = 0.0026042 k( 78) = ( 0.5000000 -0.1094975 0.5349460), wk = 0.0026042 k( 79) = ( 0.5000000 -0.0995432 0.5419848), wk = 0.0026042 k( 80) = ( 0.5000000 -0.0895888 0.5490236), wk = 0.0026042 k( 81) = ( 0.5000000 -0.0796345 0.5560623), wk = 0.0026042 k( 82) = ( 0.5000000 -0.0696802 0.5631011), wk = 0.0026042 k( 83) = ( 0.5000000 -0.0597259 0.5701399), wk = 0.0026042 k( 84) = ( 0.5000000 -0.0497716 0.5771786), wk = 0.0026042 k( 85) = ( 0.5000000 -0.0398173 0.5842174), wk = 0.0026042 k( 86) = ( 0.5000000 -0.0298629 0.5912561), wk = 0.0026042 k( 87) = ( 0.5000000 -0.0199086 0.5982949), wk = 0.0026042 k( 88) = ( 0.5000000 -0.0099543 0.6053337), wk = 0.0026042 k( 89) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0026042 k( 90) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0026042 k( 91) = ( 0.4940476 0.0103098 0.6123724), wk = 0.0026042 k( 92) = ( 0.4880952 0.0206196 0.6123724), wk = 0.0026042 k( 93) = ( 0.4821429 0.0309295 0.6123724), wk = 0.0026042 k( 94) = ( 0.4761905 0.0412393 0.6123724), wk = 0.0026042 k( 95) = ( 0.4702381 0.0515491 0.6123724), wk = 0.0026042 k( 96) = ( 0.4642857 0.0618590 0.6123724), wk = 0.0026042 k( 97) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0026042 k( 98) = ( 0.4523810 0.0824786 0.6123724), wk = 0.0026042 k( 99) = ( 0.4464286 0.0927884 0.6123724), wk = 0.0026042 k( 100) = ( 0.4404762 0.1030983 0.6123724), wk = 0.0026042 k( 101) = ( 0.4345238 0.1134081 0.6123724), wk = 0.0026042 k( 102) = ( 0.4285714 0.1237179 0.6123724), wk = 0.0026042 k( 103) = ( 0.4226190 0.1340277 0.6123724), wk = 0.0026042 k( 104) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0026042 k( 105) = ( 0.4107143 0.1546474 0.6123724), wk = 0.0026042 k( 106) = ( 0.4047619 0.1649572 0.6123724), wk = 0.0026042 k( 107) = ( 0.3988095 0.1752671 0.6123724), wk = 0.0026042 k( 108) = ( 0.3928571 0.1855769 0.6123724), wk = 0.0026042 k( 109) = ( 0.3869048 0.1958867 0.6123724), wk = 0.0026042 k( 110) = ( 0.3809524 0.2061965 0.6123724), wk = 0.0026042 k( 111) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0026042 k( 112) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0026042 k( 113) = ( 0.3688525 0.2129571 0.6023335), wk = 0.0026042 k( 114) = ( 0.3627049 0.2094078 0.5922947), wk = 0.0026042 k( 115) = ( 0.3565574 0.2058585 0.5822558), wk = 0.0026042 k( 116) = ( 0.3504098 0.2023092 0.5722169), wk = 0.0026042 k( 117) = ( 0.3442623 0.1987599 0.5621780), wk = 0.0026042 k( 118) = ( 0.3381148 0.1952106 0.5521391), wk = 0.0026042 k( 119) = ( 0.3319672 0.1916614 0.5421002), wk = 0.0026042 k( 120) = ( 0.3258197 0.1881121 0.5320613), wk = 0.0026042 k( 121) = ( 0.3196721 0.1845628 0.5220224), wk = 0.0026042 k( 122) = ( 0.3135246 0.1810135 0.5119835), wk = 0.0026042 k( 123) = ( 0.3073770 0.1774642 0.5019446), wk = 0.0026042 k( 124) = ( 0.3012295 0.1739149 0.4919057), wk = 0.0026042 k( 125) = ( 0.2950820 0.1703657 0.4818668), wk = 0.0026042 k( 126) = ( 0.2889344 0.1668164 0.4718279), wk = 0.0026042 k( 127) = ( 0.2827869 0.1632671 0.4617890), wk = 0.0026042 k( 128) = ( 0.2766393 0.1597178 0.4517502), wk = 0.0026042 k( 129) = ( 0.2704918 0.1561685 0.4417113), wk = 0.0026042 k( 130) = ( 0.2643443 0.1526192 0.4316724), wk = 0.0026042 k( 131) = ( 0.2581967 0.1490699 0.4216335), wk = 0.0026042 k( 132) = ( 0.2520492 0.1455207 0.4115946), wk = 0.0026042 k( 133) = ( 0.2459016 0.1419714 0.4015557), wk = 0.0026042 k( 134) = ( 0.2397541 0.1384221 0.3915168), wk = 0.0026042 k( 135) = ( 0.2336066 0.1348728 0.3814779), wk = 0.0026042 k( 136) = ( 0.2274590 0.1313235 0.3714390), wk = 0.0026042 k( 137) = ( 0.2213115 0.1277742 0.3614001), wk = 0.0026042 k( 138) = ( 0.2151639 0.1242250 0.3513612), wk = 0.0026042 k( 139) = ( 0.2090164 0.1206757 0.3413223), wk = 0.0026042 k( 140) = ( 0.2028688 0.1171264 0.3312834), wk = 0.0026042 k( 141) = ( 0.1967213 0.1135771 0.3212446), wk = 0.0026042 k( 142) = ( 0.1905738 0.1100278 0.3112057), wk = 0.0026042 k( 143) = ( 0.1844262 0.1064785 0.3011668), wk = 0.0026042 k( 144) = ( 0.1782787 0.1029292 0.2911279), wk = 0.0026042 k( 145) = ( 0.1721312 0.0993800 0.2810890), wk = 0.0026042 k( 146) = ( 0.1659836 0.0958307 0.2710501), wk = 0.0026042 k( 147) = ( 0.1598361 0.0922814 0.2610112), wk = 0.0026042 k( 148) = ( 0.1536885 0.0887321 0.2509723), wk = 0.0026042 k( 149) = ( 0.1475410 0.0851828 0.2409334), wk = 0.0026042 k( 150) = ( 0.1413934 0.0816335 0.2308945), wk = 0.0026042 k( 151) = ( 0.1352459 0.0780843 0.2208556), wk = 0.0026042 k( 152) = ( 0.1290984 0.0745350 0.2108167), wk = 0.0026042 k( 153) = ( 0.1229508 0.0709857 0.2007778), wk = 0.0026042 k( 154) = ( 0.1168033 0.0674364 0.1907390), wk = 0.0026042 k( 155) = ( 0.1106557 0.0638871 0.1807001), wk = 0.0026042 k( 156) = ( 0.1045082 0.0603378 0.1706612), wk = 0.0026042 k( 157) = ( 0.0983607 0.0567886 0.1606223), wk = 0.0026042 k( 158) = ( 0.0922131 0.0532393 0.1505834), wk = 0.0026042 k( 159) = ( 0.0860656 0.0496900 0.1405445), wk = 0.0026042 k( 160) = ( 0.0799180 0.0461407 0.1305056), wk = 0.0026042 k( 161) = ( 0.0737705 0.0425914 0.1204667), wk = 0.0026042 k( 162) = ( 0.0676230 0.0390421 0.1104278), wk = 0.0026042 k( 163) = ( 0.0614754 0.0354928 0.1003889), wk = 0.0026042 k( 164) = ( 0.0553279 0.0319436 0.0903500), wk = 0.0026042 k( 165) = ( 0.0491803 0.0283943 0.0803111), wk = 0.0026042 k( 166) = ( 0.0430328 0.0248450 0.0702722), wk = 0.0026042 k( 167) = ( 0.0368853 0.0212957 0.0602333), wk = 0.0026042 k( 168) = ( 0.0307377 0.0177464 0.0501945), wk = 0.0026042 k( 169) = ( 0.0245902 0.0141971 0.0401556), wk = 0.0026042 k( 170) = ( 0.0184426 0.0106479 0.0301167), wk = 0.0026042 k( 171) = ( 0.0122951 0.0070986 0.0200778), wk = 0.0026042 k( 172) = ( 0.0061475 0.0035493 0.0100389), wk = 0.0026042 k( 173) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 174) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 175) = ( 0.0100000 0.0057735 0.0040825), wk = 0.0026042 k( 176) = ( 0.0200000 0.0115470 0.0081650), wk = 0.0026042 k( 177) = ( 0.0300000 0.0173205 0.0122474), wk = 0.0026042 k( 178) = ( 0.0400000 0.0230940 0.0163299), wk = 0.0026042 k( 179) = ( 0.0500000 0.0288675 0.0204124), wk = 0.0026042 k( 180) = ( 0.0600000 0.0346410 0.0244949), wk = 0.0026042 k( 181) = ( 0.0700000 0.0404145 0.0285774), wk = 0.0026042 k( 182) = ( 0.0800000 0.0461880 0.0326599), wk = 0.0026042 k( 183) = ( 0.0900000 0.0519615 0.0367423), wk = 0.0026042 k( 184) = ( 0.1000000 0.0577350 0.0408248), wk = 0.0026042 k( 185) = ( 0.1100000 0.0635085 0.0449073), wk = 0.0026042 k( 186) = ( 0.1200000 0.0692820 0.0489898), wk = 0.0026042 k( 187) = ( 0.1300000 0.0750555 0.0530723), wk = 0.0026042 k( 188) = ( 0.1400000 0.0808290 0.0571548), wk = 0.0026042 k( 189) = ( 0.1500000 0.0866025 0.0612372), wk = 0.0026042 k( 190) = ( 0.1600000 0.0923760 0.0653197), wk = 0.0026042 k( 191) = ( 0.1700000 0.0981495 0.0694022), wk = 0.0026042 k( 192) = ( 0.1800000 0.1039230 0.0734847), wk = 0.0026042 k( 193) = ( 0.1900000 0.1096966 0.0775672), wk = 0.0026042 k( 194) = ( 0.2000000 0.1154701 0.0816497), wk = 0.0026042 k( 195) = ( 0.2100000 0.1212436 0.0857321), wk = 0.0026042 k( 196) = ( 0.2200000 0.1270171 0.0898146), wk = 0.0026042 k( 197) = ( 0.2300000 0.1327906 0.0938971), wk = 0.0026042 k( 198) = ( 0.2400000 0.1385641 0.0979796), wk = 0.0026042 k( 199) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0026042 k( 200) = ( 0.2600000 0.1501111 0.1061446), wk = 0.0026042 k( 201) = ( 0.2700000 0.1558846 0.1102270), wk = 0.0026042 k( 202) = ( 0.2800000 0.1616581 0.1143095), wk = 0.0026042 k( 203) = ( 0.2900000 0.1674316 0.1183920), wk = 0.0026042 k( 204) = ( 0.3000000 0.1732051 0.1224745), wk = 0.0026042 k( 205) = ( 0.3100000 0.1789786 0.1265570), wk = 0.0026042 k( 206) = ( 0.3200000 0.1847521 0.1306395), wk = 0.0026042 k( 207) = ( 0.3300000 0.1905256 0.1347219), wk = 0.0026042 k( 208) = ( 0.3400000 0.1962991 0.1388044), wk = 0.0026042 k( 209) = ( 0.3500000 0.2020726 0.1428869), wk = 0.0026042 k( 210) = ( 0.3600000 0.2078461 0.1469694), wk = 0.0026042 k( 211) = ( 0.3700000 0.2136196 0.1510519), wk = 0.0026042 k( 212) = ( 0.3800000 0.2193931 0.1551344), wk = 0.0026042 k( 213) = ( 0.3900000 0.2251666 0.1592168), wk = 0.0026042 k( 214) = ( 0.4000000 0.2309401 0.1632993), wk = 0.0026042 k( 215) = ( 0.4100000 0.2367136 0.1673818), wk = 0.0026042 k( 216) = ( 0.4200000 0.2424871 0.1714643), wk = 0.0026042 k( 217) = ( 0.4300000 0.2482606 0.1755468), wk = 0.0026042 k( 218) = ( 0.4400000 0.2540341 0.1796292), wk = 0.0026042 k( 219) = ( 0.4500000 0.2598076 0.1837117), wk = 0.0026042 k( 220) = ( 0.4600000 0.2655811 0.1877942), wk = 0.0026042 k( 221) = ( 0.4700000 0.2713546 0.1918767), wk = 0.0026042 k( 222) = ( 0.4800000 0.2771281 0.1959592), wk = 0.0026042 k( 223) = ( 0.4900000 0.2829016 0.2000417), wk = 0.0026042 k( 224) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026042 k( 225) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026042 k( 226) = ( 0.5034722 0.2786517 0.2097943), wk = 0.0026042 k( 227) = ( 0.5069444 0.2686283 0.2154644), wk = 0.0026042 k( 228) = ( 0.5104167 0.2586048 0.2211345), wk = 0.0026042 k( 229) = ( 0.5138889 0.2485814 0.2268046), wk = 0.0026042 k( 230) = ( 0.5173611 0.2385579 0.2324747), wk = 0.0026042 k( 231) = ( 0.5208333 0.2285345 0.2381448), wk = 0.0026042 k( 232) = ( 0.5243056 0.2185110 0.2438150), wk = 0.0026042 k( 233) = ( 0.5277778 0.2084876 0.2494851), wk = 0.0026042 k( 234) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0026042 k( 235) = ( 0.5347222 0.1884407 0.2608253), wk = 0.0026042 k( 236) = ( 0.5381944 0.1784173 0.2664954), wk = 0.0026042 k( 237) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0026042 k( 238) = ( 0.5451389 0.1583704 0.2778356), wk = 0.0026042 k( 239) = ( 0.5486111 0.1483469 0.2835058), wk = 0.0026042 k( 240) = ( 0.5520833 0.1383235 0.2891759), wk = 0.0026042 k( 241) = ( 0.5555556 0.1283001 0.2948460), wk = 0.0026042 k( 242) = ( 0.5590278 0.1182766 0.3005161), wk = 0.0026042 k( 243) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0026042 k( 244) = ( 0.5659722 0.0982297 0.3118563), wk = 0.0026042 k( 245) = ( 0.5694444 0.0882063 0.3175264), wk = 0.0026042 k( 246) = ( 0.5729167 0.0781829 0.3231966), wk = 0.0026042 k( 247) = ( 0.5763889 0.0681594 0.3288667), wk = 0.0026042 k( 248) = ( 0.5798611 0.0581360 0.3345368), wk = 0.0026042 k( 249) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0026042 k( 250) = ( 0.5868056 0.0380891 0.3458770), wk = 0.0026042 k( 251) = ( 0.5902778 0.0280656 0.3515471), wk = 0.0026042 k( 252) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0026042 k( 253) = ( 0.5972222 0.0080188 0.3628874), wk = 0.0026042 k( 254) = ( 0.6006944 -0.0020047 0.3685575), wk = 0.0026042 k( 255) = ( 0.6041667 -0.0120281 0.3742276), wk = 0.0026042 k( 256) = ( 0.6076389 -0.0220516 0.3798977), wk = 0.0026042 k( 257) = ( 0.6111111 -0.0320750 0.3855678), wk = 0.0026042 k( 258) = ( 0.6145833 -0.0420985 0.3912379), wk = 0.0026042 k( 259) = ( 0.6180556 -0.0521219 0.3969081), wk = 0.0026042 k( 260) = ( 0.6215278 -0.0621453 0.4025782), wk = 0.0026042 k( 261) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0026042 k( 262) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0026042 k( 263) = ( 0.6190476 -0.0687322 0.4179685), wk = 0.0026042 k( 264) = ( 0.6130952 -0.0652956 0.4276887), wk = 0.0026042 k( 265) = ( 0.6071429 -0.0618590 0.4374089), wk = 0.0026042 k( 266) = ( 0.6011905 -0.0584224 0.4471291), wk = 0.0026042 k( 267) = ( 0.5952381 -0.0549857 0.4568493), wk = 0.0026042 k( 268) = ( 0.5892857 -0.0515491 0.4665695), wk = 0.0026042 k( 269) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0026042 k( 270) = ( 0.5773810 -0.0446759 0.4860099), wk = 0.0026042 k( 271) = ( 0.5714286 -0.0412393 0.4957301), wk = 0.0026042 k( 272) = ( 0.5654762 -0.0378027 0.5054503), wk = 0.0026042 k( 273) = ( 0.5595238 -0.0343661 0.5151705), wk = 0.0026042 k( 274) = ( 0.5535714 -0.0309295 0.5248907), wk = 0.0026042 k( 275) = ( 0.5476190 -0.0274929 0.5346109), wk = 0.0026042 k( 276) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0026042 k( 277) = ( 0.5357143 -0.0206197 0.5540512), wk = 0.0026042 k( 278) = ( 0.5297619 -0.0171830 0.5637715), wk = 0.0026042 k( 279) = ( 0.5238095 -0.0137464 0.5734917), wk = 0.0026042 k( 280) = ( 0.5178571 -0.0103098 0.5832118), wk = 0.0026042 k( 281) = ( 0.5119048 -0.0068732 0.5929320), wk = 0.0026042 k( 282) = ( 0.5059524 -0.0034366 0.6026522), wk = 0.0026042 k( 283) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0026042 k( 284) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0026042 k( 285) = ( 0.5000000 0.0070409 0.6024152), wk = 0.0026042 k( 286) = ( 0.5000000 0.0140817 0.5924579), wk = 0.0026042 k( 287) = ( 0.5000000 0.0211226 0.5825006), wk = 0.0026042 k( 288) = ( 0.5000000 0.0281634 0.5725433), wk = 0.0026042 k( 289) = ( 0.5000000 0.0352043 0.5625861), wk = 0.0026042 k( 290) = ( 0.5000000 0.0422451 0.5526288), wk = 0.0026042 k( 291) = ( 0.5000000 0.0492860 0.5426715), wk = 0.0026042 k( 292) = ( 0.5000000 0.0563269 0.5327142), wk = 0.0026042 k( 293) = ( 0.5000000 0.0633677 0.5227570), wk = 0.0026042 k( 294) = ( 0.5000000 0.0704086 0.5127997), wk = 0.0026042 k( 295) = ( 0.5000000 0.0774494 0.5028424), wk = 0.0026042 k( 296) = ( 0.5000000 0.0844903 0.4928851), wk = 0.0026042 k( 297) = ( 0.5000000 0.0915311 0.4829279), wk = 0.0026042 k( 298) = ( 0.5000000 0.0985720 0.4729706), wk = 0.0026042 k( 299) = ( 0.5000000 0.1056128 0.4630133), wk = 0.0026042 k( 300) = ( 0.5000000 0.1126537 0.4530560), wk = 0.0026042 k( 301) = ( 0.5000000 0.1196946 0.4430987), wk = 0.0026042 k( 302) = ( 0.5000000 0.1267354 0.4331415), wk = 0.0026042 k( 303) = ( 0.5000000 0.1337763 0.4231842), wk = 0.0026042 k( 304) = ( 0.5000000 0.1408171 0.4132269), wk = 0.0026042 k( 305) = ( 0.5000000 0.1478580 0.4032697), wk = 0.0026042 k( 306) = ( 0.5000000 0.1548989 0.3933124), wk = 0.0026042 k( 307) = ( 0.5000000 0.1619397 0.3833551), wk = 0.0026042 k( 308) = ( 0.5000000 0.1689806 0.3733978), wk = 0.0026042 k( 309) = ( 0.5000000 0.1760214 0.3634406), wk = 0.0026042 k( 310) = ( 0.5000000 0.1830623 0.3534833), wk = 0.0026042 k( 311) = ( 0.5000000 0.1901031 0.3435260), wk = 0.0026042 k( 312) = ( 0.5000000 0.1971440 0.3335687), wk = 0.0026042 k( 313) = ( 0.5000000 0.2041849 0.3236114), wk = 0.0026042 k( 314) = ( 0.5000000 0.2112257 0.3136542), wk = 0.0026042 k( 315) = ( 0.5000000 0.2182666 0.3036969), wk = 0.0026042 k( 316) = ( 0.5000000 0.2253074 0.2937396), wk = 0.0026042 k( 317) = ( 0.5000000 0.2323483 0.2837824), wk = 0.0026042 k( 318) = ( 0.5000000 0.2393891 0.2738251), wk = 0.0026042 k( 319) = ( 0.5000000 0.2464300 0.2638678), wk = 0.0026042 k( 320) = ( 0.5000000 0.2534709 0.2539105), wk = 0.0026042 k( 321) = ( 0.5000000 0.2605117 0.2439532), wk = 0.0026042 k( 322) = ( 0.5000000 0.2675526 0.2339960), wk = 0.0026042 k( 323) = ( 0.5000000 0.2745934 0.2240387), wk = 0.0026042 k( 324) = ( 0.5000000 0.2816343 0.2140814), wk = 0.0026042 k( 325) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026042 k( 326) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026042 k( 327) = ( 0.4965278 0.2866704 0.2154644), wk = 0.0026042 k( 328) = ( 0.4930556 0.2846658 0.2268046), wk = 0.0026042 k( 329) = ( 0.4895833 0.2826611 0.2381448), wk = 0.0026042 k( 330) = ( 0.4861111 0.2806564 0.2494851), wk = 0.0026042 k( 331) = ( 0.4826389 0.2786517 0.2608253), wk = 0.0026042 k( 332) = ( 0.4791667 0.2766470 0.2721655), wk = 0.0026042 k( 333) = ( 0.4756944 0.2746423 0.2835058), wk = 0.0026042 k( 334) = ( 0.4722222 0.2726376 0.2948460), wk = 0.0026042 k( 335) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0026042 k( 336) = ( 0.4652778 0.2686283 0.3175264), wk = 0.0026042 k( 337) = ( 0.4618056 0.2666236 0.3288667), wk = 0.0026042 k( 338) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0026042 k( 339) = ( 0.4548611 0.2626142 0.3515471), wk = 0.0026042 k( 340) = ( 0.4513889 0.2606095 0.3628874), wk = 0.0026042 k( 341) = ( 0.4479167 0.2586048 0.3742276), wk = 0.0026042 k( 342) = ( 0.4444444 0.2566001 0.3855678), wk = 0.0026042 k( 343) = ( 0.4409722 0.2545954 0.3969081), wk = 0.0026042 k( 344) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0026042 k( 345) = ( 0.4340278 0.2505861 0.4195885), wk = 0.0026042 k( 346) = ( 0.4305556 0.2485814 0.4309287), wk = 0.0026042 k( 347) = ( 0.4270833 0.2465767 0.4422690), wk = 0.0026042 k( 348) = ( 0.4236111 0.2445720 0.4536092), wk = 0.0026042 k( 349) = ( 0.4201389 0.2425673 0.4649494), wk = 0.0026042 k( 350) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0026042 k( 351) = ( 0.4131944 0.2385579 0.4876299), wk = 0.0026042 k( 352) = ( 0.4097222 0.2365532 0.4989701), wk = 0.0026042 k( 353) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0026042 k( 354) = ( 0.4027778 0.2325439 0.5216506), wk = 0.0026042 k( 355) = ( 0.3993056 0.2305392 0.5329908), wk = 0.0026042 k( 356) = ( 0.3958333 0.2285345 0.5443311), wk = 0.0026042 k( 357) = ( 0.3923611 0.2265298 0.5556713), wk = 0.0026042 k( 358) = ( 0.3888889 0.2245251 0.5670115), wk = 0.0026042 k( 359) = ( 0.3854167 0.2225204 0.5783517), wk = 0.0026042 k( 360) = ( 0.3819444 0.2205157 0.5896920), wk = 0.0026042 k( 361) = ( 0.3784722 0.2185110 0.6010322), wk = 0.0026042 k( 362) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0026042 k( 363) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0026042 k( 364) = ( 0.6190476 -0.0824786 0.4082483), wk = 0.0026042 k( 365) = ( 0.6130952 -0.0927884 0.4082483), wk = 0.0026042 k( 366) = ( 0.6071429 -0.1030983 0.4082483), wk = 0.0026042 k( 367) = ( 0.6011905 -0.1134081 0.4082483), wk = 0.0026042 k( 368) = ( 0.5952381 -0.1237179 0.4082483), wk = 0.0026042 k( 369) = ( 0.5892857 -0.1340277 0.4082483), wk = 0.0026042 k( 370) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0026042 k( 371) = ( 0.5773810 -0.1546474 0.4082483), wk = 0.0026042 k( 372) = ( 0.5714286 -0.1649572 0.4082483), wk = 0.0026042 k( 373) = ( 0.5654762 -0.1752670 0.4082483), wk = 0.0026042 k( 374) = ( 0.5595238 -0.1855769 0.4082483), wk = 0.0026042 k( 375) = ( 0.5535714 -0.1958867 0.4082483), wk = 0.0026042 k( 376) = ( 0.5476190 -0.2061965 0.4082483), wk = 0.0026042 k( 377) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0026042 k( 378) = ( 0.5357143 -0.2268162 0.4082483), wk = 0.0026042 k( 379) = ( 0.5297619 -0.2371260 0.4082483), wk = 0.0026042 k( 380) = ( 0.5238095 -0.2474358 0.4082483), wk = 0.0026042 k( 381) = ( 0.5178571 -0.2577456 0.4082483), wk = 0.0026042 k( 382) = ( 0.5119048 -0.2680555 0.4082483), wk = 0.0026042 k( 383) = ( 0.5059524 -0.2783653 0.4082483), wk = 0.0026042 k( 384) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0026042 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 2) = ( 0.0086207 0.0000000 0.0086207), wk = 0.0026042 k( 3) = ( 0.0172414 0.0000000 0.0172414), wk = 0.0026042 k( 4) = ( 0.0258621 -0.0000000 0.0258621), wk = 0.0026042 k( 5) = ( 0.0344828 0.0000000 0.0344828), wk = 0.0026042 k( 6) = ( 0.0431035 -0.0000000 0.0431035), wk = 0.0026042 k( 7) = ( 0.0517241 -0.0000000 0.0517241), wk = 0.0026042 k( 8) = ( 0.0603448 -0.0000000 0.0603448), wk = 0.0026042 k( 9) = ( 0.0689655 0.0000000 0.0689655), wk = 0.0026042 k( 10) = ( 0.0775862 0.0000000 0.0775862), wk = 0.0026042 k( 11) = ( 0.0862069 -0.0000000 0.0862069), wk = 0.0026042 k( 12) = ( 0.0948276 -0.0000000 0.0948276), wk = 0.0026042 k( 13) = ( 0.1034483 -0.0000000 0.1034483), wk = 0.0026042 k( 14) = ( 0.1120690 -0.0000000 0.1120690), wk = 0.0026042 k( 15) = ( 0.1206897 -0.0000000 0.1206897), wk = 0.0026042 k( 16) = ( 0.1293103 0.0000000 0.1293103), wk = 0.0026042 k( 17) = ( 0.1379310 0.0000000 0.1379310), wk = 0.0026042 k( 18) = ( 0.1465517 -0.0000000 0.1465517), wk = 0.0026042 k( 19) = ( 0.1551724 0.0000000 0.1551724), wk = 0.0026042 k( 20) = ( 0.1637931 -0.0000000 0.1637931), wk = 0.0026042 k( 21) = ( 0.1724138 -0.0000000 0.1724138), wk = 0.0026042 k( 22) = ( 0.1810345 0.0000000 0.1810345), wk = 0.0026042 k( 23) = ( 0.1896552 -0.0000000 0.1896552), wk = 0.0026042 k( 24) = ( 0.1982759 -0.0000000 0.1982759), wk = 0.0026042 k( 25) = ( 0.2068966 -0.0000000 0.2068966), wk = 0.0026042 k( 26) = ( 0.2155172 -0.0000000 0.2155172), wk = 0.0026042 k( 27) = ( 0.2241379 -0.0000000 0.2241379), wk = 0.0026042 k( 28) = ( 0.2327586 -0.0000000 0.2327586), wk = 0.0026042 k( 29) = ( 0.2413793 -0.0000000 0.2413793), wk = 0.0026042 k( 30) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0026042 k( 31) = ( 0.2586207 0.0000000 0.2586207), wk = 0.0026042 k( 32) = ( 0.2672414 0.0000000 0.2672414), wk = 0.0026042 k( 33) = ( 0.2758621 -0.0000000 0.2758621), wk = 0.0026042 k( 34) = ( 0.2844828 0.0000000 0.2844828), wk = 0.0026042 k( 35) = ( 0.2931034 0.0000000 0.2931035), wk = 0.0026042 k( 36) = ( 0.3017241 0.0000000 0.3017241), wk = 0.0026042 k( 37) = ( 0.3103448 -0.0000000 0.3103448), wk = 0.0026042 k( 38) = ( 0.3189655 -0.0000000 0.3189655), wk = 0.0026042 k( 39) = ( 0.3275862 -0.0000000 0.3275862), wk = 0.0026042 k( 40) = ( 0.3362069 0.0000000 0.3362069), wk = 0.0026042 k( 41) = ( 0.3448276 -0.0000000 0.3448276), wk = 0.0026042 k( 42) = ( 0.3534483 -0.0000000 0.3534483), wk = 0.0026042 k( 43) = ( 0.3620690 -0.0000000 0.3620690), wk = 0.0026042 k( 44) = ( 0.3706897 -0.0000000 0.3706897), wk = 0.0026042 k( 45) = ( 0.3793103 -0.0000000 0.3793103), wk = 0.0026042 k( 46) = ( 0.3879310 -0.0000000 0.3879310), wk = 0.0026042 k( 47) = ( 0.3965517 -0.0000000 0.3965517), wk = 0.0026042 k( 48) = ( 0.4051724 -0.0000000 0.4051724), wk = 0.0026042 k( 49) = ( 0.4137931 -0.0000000 0.4137931), wk = 0.0026042 k( 50) = ( 0.4224138 -0.0000000 0.4224138), wk = 0.0026042 k( 51) = ( 0.4310345 -0.0000000 0.4310345), wk = 0.0026042 k( 52) = ( 0.4396552 -0.0000000 0.4396552), wk = 0.0026042 k( 53) = ( 0.4482759 -0.0000000 0.4482759), wk = 0.0026042 k( 54) = ( 0.4568966 0.0000000 0.4568966), wk = 0.0026042 k( 55) = ( 0.4655172 -0.0000000 0.4655172), wk = 0.0026042 k( 56) = ( 0.4741379 -0.0000000 0.4741379), wk = 0.0026042 k( 57) = ( 0.4827586 -0.0000000 0.4827586), wk = 0.0026042 k( 58) = ( 0.4913793 -0.0000000 0.4913793), wk = 0.0026042 k( 59) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0026042 k( 60) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0026042 k( 61) = ( 0.5000000 0.0086207 0.5086207), wk = 0.0026042 k( 62) = ( 0.5000000 0.0172414 0.5172414), wk = 0.0026042 k( 63) = ( 0.5000000 0.0258621 0.5258621), wk = 0.0026042 k( 64) = ( 0.5000000 0.0344828 0.5344828), wk = 0.0026042 k( 65) = ( 0.5000000 0.0431034 0.5431035), wk = 0.0026042 k( 66) = ( 0.5000000 0.0517241 0.5517241), wk = 0.0026042 k( 67) = ( 0.5000000 0.0603448 0.5603448), wk = 0.0026042 k( 68) = ( 0.5000000 0.0689655 0.5689655), wk = 0.0026042 k( 69) = ( 0.5000000 0.0775862 0.5775862), wk = 0.0026042 k( 70) = ( 0.5000000 0.0862069 0.5862069), wk = 0.0026042 k( 71) = ( 0.5000000 0.0948276 0.5948276), wk = 0.0026042 k( 72) = ( 0.5000000 0.1034483 0.6034483), wk = 0.0026042 k( 73) = ( 0.5000000 0.1120690 0.6120690), wk = 0.0026042 k( 74) = ( 0.5000000 0.1206897 0.6206897), wk = 0.0026042 k( 75) = ( 0.5000000 0.1293103 0.6293103), wk = 0.0026042 k( 76) = ( 0.5000000 0.1379310 0.6379310), wk = 0.0026042 k( 77) = ( 0.5000000 0.1465517 0.6465517), wk = 0.0026042 k( 78) = ( 0.5000000 0.1551724 0.6551724), wk = 0.0026042 k( 79) = ( 0.5000000 0.1637931 0.6637931), wk = 0.0026042 k( 80) = ( 0.5000000 0.1724138 0.6724138), wk = 0.0026042 k( 81) = ( 0.5000000 0.1810345 0.6810345), wk = 0.0026042 k( 82) = ( 0.5000000 0.1896552 0.6896552), wk = 0.0026042 k( 83) = ( 0.5000000 0.1982759 0.6982759), wk = 0.0026042 k( 84) = ( 0.5000000 0.2068966 0.7068966), wk = 0.0026042 k( 85) = ( 0.5000000 0.2155172 0.7155172), wk = 0.0026042 k( 86) = ( 0.5000000 0.2241379 0.7241379), wk = 0.0026042 k( 87) = ( 0.5000000 0.2327586 0.7327586), wk = 0.0026042 k( 88) = ( 0.5000000 0.2413793 0.7413793), wk = 0.0026042 k( 89) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026042 k( 90) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026042 k( 91) = ( 0.4940476 0.2559524 0.7500000), wk = 0.0026042 k( 92) = ( 0.4880952 0.2619048 0.7500000), wk = 0.0026042 k( 93) = ( 0.4821429 0.2678571 0.7500000), wk = 0.0026042 k( 94) = ( 0.4761905 0.2738095 0.7500000), wk = 0.0026042 k( 95) = ( 0.4702381 0.2797619 0.7500000), wk = 0.0026042 k( 96) = ( 0.4642857 0.2857143 0.7500000), wk = 0.0026042 k( 97) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0026042 k( 98) = ( 0.4523810 0.2976190 0.7500000), wk = 0.0026042 k( 99) = ( 0.4464286 0.3035714 0.7500000), wk = 0.0026042 k( 100) = ( 0.4404762 0.3095238 0.7500000), wk = 0.0026042 k( 101) = ( 0.4345238 0.3154762 0.7500000), wk = 0.0026042 k( 102) = ( 0.4285714 0.3214286 0.7500000), wk = 0.0026042 k( 103) = ( 0.4226190 0.3273810 0.7500000), wk = 0.0026042 k( 104) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0026042 k( 105) = ( 0.4107143 0.3392857 0.7500000), wk = 0.0026042 k( 106) = ( 0.4047619 0.3452381 0.7500000), wk = 0.0026042 k( 107) = ( 0.3988095 0.3511905 0.7500000), wk = 0.0026042 k( 108) = ( 0.3928571 0.3571429 0.7500000), wk = 0.0026042 k( 109) = ( 0.3869048 0.3630952 0.7500000), wk = 0.0026042 k( 110) = ( 0.3809524 0.3690476 0.7500000), wk = 0.0026042 k( 111) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0026042 k( 112) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0026042 k( 113) = ( 0.3688525 0.3688525 0.7377049), wk = 0.0026042 k( 114) = ( 0.3627049 0.3627049 0.7254098), wk = 0.0026042 k( 115) = ( 0.3565574 0.3565574 0.7131148), wk = 0.0026042 k( 116) = ( 0.3504098 0.3504098 0.7008197), wk = 0.0026042 k( 117) = ( 0.3442623 0.3442623 0.6885246), wk = 0.0026042 k( 118) = ( 0.3381148 0.3381148 0.6762295), wk = 0.0026042 k( 119) = ( 0.3319672 0.3319672 0.6639344), wk = 0.0026042 k( 120) = ( 0.3258197 0.3258197 0.6516393), wk = 0.0026042 k( 121) = ( 0.3196721 0.3196721 0.6393443), wk = 0.0026042 k( 122) = ( 0.3135246 0.3135246 0.6270492), wk = 0.0026042 k( 123) = ( 0.3073770 0.3073771 0.6147541), wk = 0.0026042 k( 124) = ( 0.3012295 0.3012295 0.6024590), wk = 0.0026042 k( 125) = ( 0.2950820 0.2950820 0.5901639), wk = 0.0026042 k( 126) = ( 0.2889344 0.2889344 0.5778689), wk = 0.0026042 k( 127) = ( 0.2827869 0.2827869 0.5655738), wk = 0.0026042 k( 128) = ( 0.2766393 0.2766393 0.5532787), wk = 0.0026042 k( 129) = ( 0.2704918 0.2704918 0.5409836), wk = 0.0026042 k( 130) = ( 0.2643443 0.2643443 0.5286885), wk = 0.0026042 k( 131) = ( 0.2581967 0.2581967 0.5163934), wk = 0.0026042 k( 132) = ( 0.2520492 0.2520492 0.5040984), wk = 0.0026042 k( 133) = ( 0.2459016 0.2459016 0.4918033), wk = 0.0026042 k( 134) = ( 0.2397541 0.2397541 0.4795082), wk = 0.0026042 k( 135) = ( 0.2336066 0.2336066 0.4672131), wk = 0.0026042 k( 136) = ( 0.2274590 0.2274590 0.4549180), wk = 0.0026042 k( 137) = ( 0.2213115 0.2213115 0.4426230), wk = 0.0026042 k( 138) = ( 0.2151639 0.2151639 0.4303279), wk = 0.0026042 k( 139) = ( 0.2090164 0.2090164 0.4180328), wk = 0.0026042 k( 140) = ( 0.2028688 0.2028688 0.4057377), wk = 0.0026042 k( 141) = ( 0.1967213 0.1967213 0.3934426), wk = 0.0026042 k( 142) = ( 0.1905738 0.1905738 0.3811475), wk = 0.0026042 k( 143) = ( 0.1844262 0.1844262 0.3688525), wk = 0.0026042 k( 144) = ( 0.1782787 0.1782787 0.3565574), wk = 0.0026042 k( 145) = ( 0.1721312 0.1721312 0.3442623), wk = 0.0026042 k( 146) = ( 0.1659836 0.1659836 0.3319672), wk = 0.0026042 k( 147) = ( 0.1598361 0.1598361 0.3196721), wk = 0.0026042 k( 148) = ( 0.1536885 0.1536885 0.3073770), wk = 0.0026042 k( 149) = ( 0.1475410 0.1475410 0.2950820), wk = 0.0026042 k( 150) = ( 0.1413934 0.1413934 0.2827869), wk = 0.0026042 k( 151) = ( 0.1352459 0.1352459 0.2704918), wk = 0.0026042 k( 152) = ( 0.1290984 0.1290984 0.2581967), wk = 0.0026042 k( 153) = ( 0.1229508 0.1229508 0.2459016), wk = 0.0026042 k( 154) = ( 0.1168033 0.1168033 0.2336066), wk = 0.0026042 k( 155) = ( 0.1106557 0.1106557 0.2213115), wk = 0.0026042 k( 156) = ( 0.1045082 0.1045082 0.2090164), wk = 0.0026042 k( 157) = ( 0.0983607 0.0983607 0.1967213), wk = 0.0026042 k( 158) = ( 0.0922131 0.0922131 0.1844262), wk = 0.0026042 k( 159) = ( 0.0860656 0.0860656 0.1721312), wk = 0.0026042 k( 160) = ( 0.0799180 0.0799180 0.1598361), wk = 0.0026042 k( 161) = ( 0.0737705 0.0737705 0.1475410), wk = 0.0026042 k( 162) = ( 0.0676230 0.0676230 0.1352459), wk = 0.0026042 k( 163) = ( 0.0614754 0.0614754 0.1229508), wk = 0.0026042 k( 164) = ( 0.0553279 0.0553279 0.1106557), wk = 0.0026042 k( 165) = ( 0.0491803 0.0491803 0.0983607), wk = 0.0026042 k( 166) = ( 0.0430328 0.0430328 0.0860656), wk = 0.0026042 k( 167) = ( 0.0368853 0.0368853 0.0737705), wk = 0.0026042 k( 168) = ( 0.0307377 0.0307377 0.0614754), wk = 0.0026042 k( 169) = ( 0.0245902 0.0245902 0.0491803), wk = 0.0026042 k( 170) = ( 0.0184426 0.0184426 0.0368853), wk = 0.0026042 k( 171) = ( 0.0122951 0.0122951 0.0245902), wk = 0.0026042 k( 172) = ( 0.0061475 0.0061475 0.0122951), wk = 0.0026042 k( 173) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 174) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 175) = ( 0.0100000 0.0100000 0.0100000), wk = 0.0026042 k( 176) = ( 0.0200000 0.0200000 0.0200000), wk = 0.0026042 k( 177) = ( 0.0300000 0.0300000 0.0300000), wk = 0.0026042 k( 178) = ( 0.0400000 0.0400000 0.0400000), wk = 0.0026042 k( 179) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0026042 k( 180) = ( 0.0600000 0.0600000 0.0600000), wk = 0.0026042 k( 181) = ( 0.0700000 0.0700000 0.0700000), wk = 0.0026042 k( 182) = ( 0.0800000 0.0800000 0.0800000), wk = 0.0026042 k( 183) = ( 0.0900000 0.0900000 0.0900000), wk = 0.0026042 k( 184) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0026042 k( 185) = ( 0.1100000 0.1100000 0.1100000), wk = 0.0026042 k( 186) = ( 0.1200000 0.1200000 0.1200000), wk = 0.0026042 k( 187) = ( 0.1300000 0.1300000 0.1300000), wk = 0.0026042 k( 188) = ( 0.1400000 0.1400000 0.1400000), wk = 0.0026042 k( 189) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0026042 k( 190) = ( 0.1600000 0.1600000 0.1600000), wk = 0.0026042 k( 191) = ( 0.1700000 0.1700000 0.1700000), wk = 0.0026042 k( 192) = ( 0.1800000 0.1800000 0.1800000), wk = 0.0026042 k( 193) = ( 0.1900000 0.1900000 0.1900000), wk = 0.0026042 k( 194) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0026042 k( 195) = ( 0.2100000 0.2100000 0.2100000), wk = 0.0026042 k( 196) = ( 0.2200000 0.2200000 0.2200000), wk = 0.0026042 k( 197) = ( 0.2300000 0.2300000 0.2300000), wk = 0.0026042 k( 198) = ( 0.2400000 0.2400000 0.2400000), wk = 0.0026042 k( 199) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0026042 k( 200) = ( 0.2600000 0.2600000 0.2600000), wk = 0.0026042 k( 201) = ( 0.2700000 0.2700000 0.2700000), wk = 0.0026042 k( 202) = ( 0.2800000 0.2800000 0.2800000), wk = 0.0026042 k( 203) = ( 0.2900000 0.2900000 0.2900000), wk = 0.0026042 k( 204) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0026042 k( 205) = ( 0.3100000 0.3100000 0.3100000), wk = 0.0026042 k( 206) = ( 0.3200000 0.3200000 0.3200000), wk = 0.0026042 k( 207) = ( 0.3300000 0.3300000 0.3300000), wk = 0.0026042 k( 208) = ( 0.3400000 0.3400000 0.3400000), wk = 0.0026042 k( 209) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0026042 k( 210) = ( 0.3600000 0.3600000 0.3600000), wk = 0.0026042 k( 211) = ( 0.3700000 0.3700000 0.3700000), wk = 0.0026042 k( 212) = ( 0.3800000 0.3800000 0.3800000), wk = 0.0026042 k( 213) = ( 0.3900000 0.3900000 0.3900000), wk = 0.0026042 k( 214) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0026042 k( 215) = ( 0.4100000 0.4100000 0.4100000), wk = 0.0026042 k( 216) = ( 0.4200000 0.4200000 0.4200000), wk = 0.0026042 k( 217) = ( 0.4300000 0.4300000 0.4300000), wk = 0.0026042 k( 218) = ( 0.4400000 0.4400000 0.4400000), wk = 0.0026042 k( 219) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0026042 k( 220) = ( 0.4600000 0.4600000 0.4600000), wk = 0.0026042 k( 221) = ( 0.4700000 0.4700000 0.4700000), wk = 0.0026042 k( 222) = ( 0.4800000 0.4800000 0.4800000), wk = 0.0026042 k( 223) = ( 0.4900000 0.4900000 0.4900000), wk = 0.0026042 k( 224) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026042 k( 225) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026042 k( 226) = ( 0.5034722 0.4930556 0.5034722), wk = 0.0026042 k( 227) = ( 0.5069444 0.4861111 0.5069444), wk = 0.0026042 k( 228) = ( 0.5104167 0.4791667 0.5104167), wk = 0.0026042 k( 229) = ( 0.5138889 0.4722222 0.5138889), wk = 0.0026042 k( 230) = ( 0.5173611 0.4652778 0.5173611), wk = 0.0026042 k( 231) = ( 0.5208333 0.4583333 0.5208333), wk = 0.0026042 k( 232) = ( 0.5243056 0.4513889 0.5243056), wk = 0.0026042 k( 233) = ( 0.5277778 0.4444444 0.5277778), wk = 0.0026042 k( 234) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0026042 k( 235) = ( 0.5347222 0.4305556 0.5347222), wk = 0.0026042 k( 236) = ( 0.5381944 0.4236111 0.5381944), wk = 0.0026042 k( 237) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0026042 k( 238) = ( 0.5451389 0.4097222 0.5451389), wk = 0.0026042 k( 239) = ( 0.5486111 0.4027778 0.5486111), wk = 0.0026042 k( 240) = ( 0.5520833 0.3958333 0.5520833), wk = 0.0026042 k( 241) = ( 0.5555556 0.3888889 0.5555556), wk = 0.0026042 k( 242) = ( 0.5590278 0.3819444 0.5590278), wk = 0.0026042 k( 243) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0026042 k( 244) = ( 0.5659722 0.3680556 0.5659722), wk = 0.0026042 k( 245) = ( 0.5694444 0.3611111 0.5694444), wk = 0.0026042 k( 246) = ( 0.5729167 0.3541667 0.5729167), wk = 0.0026042 k( 247) = ( 0.5763889 0.3472222 0.5763889), wk = 0.0026042 k( 248) = ( 0.5798611 0.3402778 0.5798611), wk = 0.0026042 k( 249) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0026042 k( 250) = ( 0.5868056 0.3263889 0.5868056), wk = 0.0026042 k( 251) = ( 0.5902778 0.3194444 0.5902778), wk = 0.0026042 k( 252) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0026042 k( 253) = ( 0.5972222 0.3055556 0.5972222), wk = 0.0026042 k( 254) = ( 0.6006944 0.2986111 0.6006944), wk = 0.0026042 k( 255) = ( 0.6041667 0.2916667 0.6041667), wk = 0.0026042 k( 256) = ( 0.6076389 0.2847222 0.6076389), wk = 0.0026042 k( 257) = ( 0.6111111 0.2777778 0.6111111), wk = 0.0026042 k( 258) = ( 0.6145833 0.2708333 0.6145833), wk = 0.0026042 k( 259) = ( 0.6180556 0.2638889 0.6180556), wk = 0.0026042 k( 260) = ( 0.6215278 0.2569444 0.6215278), wk = 0.0026042 k( 261) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0026042 k( 262) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0026042 k( 263) = ( 0.6190476 0.2500000 0.6309524), wk = 0.0026042 k( 264) = ( 0.6130952 0.2500000 0.6369048), wk = 0.0026042 k( 265) = ( 0.6071429 0.2500000 0.6428571), wk = 0.0026042 k( 266) = ( 0.6011905 0.2500000 0.6488095), wk = 0.0026042 k( 267) = ( 0.5952381 0.2500000 0.6547619), wk = 0.0026042 k( 268) = ( 0.5892857 0.2500000 0.6607143), wk = 0.0026042 k( 269) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0026042 k( 270) = ( 0.5773810 0.2500000 0.6726191), wk = 0.0026042 k( 271) = ( 0.5714286 0.2500000 0.6785714), wk = 0.0026042 k( 272) = ( 0.5654762 0.2500000 0.6845238), wk = 0.0026042 k( 273) = ( 0.5595238 0.2500000 0.6904762), wk = 0.0026042 k( 274) = ( 0.5535714 0.2500000 0.6964286), wk = 0.0026042 k( 275) = ( 0.5476190 0.2500000 0.7023810), wk = 0.0026042 k( 276) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0026042 k( 277) = ( 0.5357143 0.2500000 0.7142857), wk = 0.0026042 k( 278) = ( 0.5297619 0.2500000 0.7202381), wk = 0.0026042 k( 279) = ( 0.5238095 0.2500000 0.7261905), wk = 0.0026042 k( 280) = ( 0.5178571 0.2500000 0.7321429), wk = 0.0026042 k( 281) = ( 0.5119048 0.2500000 0.7380952), wk = 0.0026042 k( 282) = ( 0.5059524 0.2500000 0.7440476), wk = 0.0026042 k( 283) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026042 k( 284) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026042 k( 285) = ( 0.5000000 0.2560976 0.7439024), wk = 0.0026042 k( 286) = ( 0.5000000 0.2621951 0.7378049), wk = 0.0026042 k( 287) = ( 0.5000000 0.2682927 0.7317073), wk = 0.0026042 k( 288) = ( 0.5000000 0.2743902 0.7256098), wk = 0.0026042 k( 289) = ( 0.5000000 0.2804878 0.7195122), wk = 0.0026042 k( 290) = ( 0.5000000 0.2865854 0.7134146), wk = 0.0026042 k( 291) = ( 0.5000000 0.2926829 0.7073171), wk = 0.0026042 k( 292) = ( 0.5000000 0.2987805 0.7012195), wk = 0.0026042 k( 293) = ( 0.5000000 0.3048781 0.6951220), wk = 0.0026042 k( 294) = ( 0.5000000 0.3109756 0.6890244), wk = 0.0026042 k( 295) = ( 0.5000000 0.3170732 0.6829268), wk = 0.0026042 k( 296) = ( 0.5000000 0.3231707 0.6768293), wk = 0.0026042 k( 297) = ( 0.5000000 0.3292683 0.6707317), wk = 0.0026042 k( 298) = ( 0.5000000 0.3353659 0.6646342), wk = 0.0026042 k( 299) = ( 0.5000000 0.3414634 0.6585366), wk = 0.0026042 k( 300) = ( 0.5000000 0.3475610 0.6524390), wk = 0.0026042 k( 301) = ( 0.5000000 0.3536585 0.6463415), wk = 0.0026042 k( 302) = ( 0.5000000 0.3597561 0.6402439), wk = 0.0026042 k( 303) = ( 0.5000000 0.3658537 0.6341463), wk = 0.0026042 k( 304) = ( 0.5000000 0.3719512 0.6280488), wk = 0.0026042 k( 305) = ( 0.5000000 0.3780488 0.6219512), wk = 0.0026042 k( 306) = ( 0.5000000 0.3841463 0.6158537), wk = 0.0026042 k( 307) = ( 0.5000000 0.3902439 0.6097561), wk = 0.0026042 k( 308) = ( 0.5000000 0.3963415 0.6036585), wk = 0.0026042 k( 309) = ( 0.5000000 0.4024390 0.5975610), wk = 0.0026042 k( 310) = ( 0.5000000 0.4085366 0.5914634), wk = 0.0026042 k( 311) = ( 0.5000000 0.4146341 0.5853659), wk = 0.0026042 k( 312) = ( 0.5000000 0.4207317 0.5792683), wk = 0.0026042 k( 313) = ( 0.5000000 0.4268293 0.5731707), wk = 0.0026042 k( 314) = ( 0.5000000 0.4329268 0.5670732), wk = 0.0026042 k( 315) = ( 0.5000000 0.4390244 0.5609756), wk = 0.0026042 k( 316) = ( 0.5000000 0.4451220 0.5548781), wk = 0.0026042 k( 317) = ( 0.5000000 0.4512195 0.5487805), wk = 0.0026042 k( 318) = ( 0.5000000 0.4573171 0.5426829), wk = 0.0026042 k( 319) = ( 0.5000000 0.4634146 0.5365854), wk = 0.0026042 k( 320) = ( 0.5000000 0.4695122 0.5304878), wk = 0.0026042 k( 321) = ( 0.5000000 0.4756098 0.5243902), wk = 0.0026042 k( 322) = ( 0.5000000 0.4817073 0.5182927), wk = 0.0026042 k( 323) = ( 0.5000000 0.4878049 0.5121951), wk = 0.0026042 k( 324) = ( 0.5000000 0.4939024 0.5060976), wk = 0.0026042 k( 325) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026042 k( 326) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026042 k( 327) = ( 0.4965278 0.4965278 0.5069444), wk = 0.0026042 k( 328) = ( 0.4930556 0.4930556 0.5138889), wk = 0.0026042 k( 329) = ( 0.4895833 0.4895833 0.5208333), wk = 0.0026042 k( 330) = ( 0.4861111 0.4861111 0.5277778), wk = 0.0026042 k( 331) = ( 0.4826389 0.4826389 0.5347222), wk = 0.0026042 k( 332) = ( 0.4791667 0.4791667 0.5416667), wk = 0.0026042 k( 333) = ( 0.4756944 0.4756944 0.5486111), wk = 0.0026042 k( 334) = ( 0.4722222 0.4722222 0.5555556), wk = 0.0026042 k( 335) = ( 0.4687500 0.4687500 0.5625000), wk = 0.0026042 k( 336) = ( 0.4652778 0.4652778 0.5694444), wk = 0.0026042 k( 337) = ( 0.4618056 0.4618056 0.5763889), wk = 0.0026042 k( 338) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0026042 k( 339) = ( 0.4548611 0.4548611 0.5902778), wk = 0.0026042 k( 340) = ( 0.4513889 0.4513889 0.5972222), wk = 0.0026042 k( 341) = ( 0.4479167 0.4479167 0.6041667), wk = 0.0026042 k( 342) = ( 0.4444444 0.4444444 0.6111111), wk = 0.0026042 k( 343) = ( 0.4409722 0.4409722 0.6180556), wk = 0.0026042 k( 344) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0026042 k( 345) = ( 0.4340278 0.4340278 0.6319444), wk = 0.0026042 k( 346) = ( 0.4305556 0.4305556 0.6388889), wk = 0.0026042 k( 347) = ( 0.4270833 0.4270833 0.6458333), wk = 0.0026042 k( 348) = ( 0.4236111 0.4236111 0.6527778), wk = 0.0026042 k( 349) = ( 0.4201389 0.4201389 0.6597222), wk = 0.0026042 k( 350) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0026042 k( 351) = ( 0.4131944 0.4131944 0.6736111), wk = 0.0026042 k( 352) = ( 0.4097222 0.4097222 0.6805556), wk = 0.0026042 k( 353) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0026042 k( 354) = ( 0.4027778 0.4027778 0.6944444), wk = 0.0026042 k( 355) = ( 0.3993056 0.3993056 0.7013889), wk = 0.0026042 k( 356) = ( 0.3958333 0.3958333 0.7083333), wk = 0.0026042 k( 357) = ( 0.3923611 0.3923611 0.7152778), wk = 0.0026042 k( 358) = ( 0.3888889 0.3888889 0.7222222), wk = 0.0026042 k( 359) = ( 0.3854167 0.3854167 0.7291667), wk = 0.0026042 k( 360) = ( 0.3819444 0.3819444 0.7361111), wk = 0.0026042 k( 361) = ( 0.3784722 0.3784722 0.7430556), wk = 0.0026042 k( 362) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0026042 k( 363) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0026042 k( 364) = ( 0.6190476 0.2380952 0.6190476), wk = 0.0026042 k( 365) = ( 0.6130952 0.2261905 0.6130952), wk = 0.0026042 k( 366) = ( 0.6071429 0.2142857 0.6071429), wk = 0.0026042 k( 367) = ( 0.6011905 0.2023809 0.6011905), wk = 0.0026042 k( 368) = ( 0.5952381 0.1904762 0.5952381), wk = 0.0026042 k( 369) = ( 0.5892857 0.1785714 0.5892857), wk = 0.0026042 k( 370) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0026042 k( 371) = ( 0.5773810 0.1547619 0.5773810), wk = 0.0026042 k( 372) = ( 0.5714286 0.1428571 0.5714286), wk = 0.0026042 k( 373) = ( 0.5654762 0.1309524 0.5654762), wk = 0.0026042 k( 374) = ( 0.5595238 0.1190476 0.5595238), wk = 0.0026042 k( 375) = ( 0.5535714 0.1071429 0.5535714), wk = 0.0026042 k( 376) = ( 0.5476190 0.0952381 0.5476190), wk = 0.0026042 k( 377) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0026042 k( 378) = ( 0.5357143 0.0714286 0.5357143), wk = 0.0026042 k( 379) = ( 0.5297619 0.0595238 0.5297619), wk = 0.0026042 k( 380) = ( 0.5238095 0.0476190 0.5238095), wk = 0.0026042 k( 381) = ( 0.5178571 0.0357143 0.5178571), wk = 0.0026042 k( 382) = ( 0.5119048 0.0238095 0.5119048), wk = 0.0026042 k( 383) = ( 0.5059524 0.0119048 0.5059524), wk = 0.0026042 k( 384) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0026042 Dense grid: 15593 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 11575 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 86, 16) NL pseudopotentials 0.02 Mb ( 43, 36) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 434) G-vector shells 0.00 Mb ( 158) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 86, 64) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.02 Mb ( 36, 2, 16) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./HCl.save/charge-density.dat Starting wfc are 10 randomized atomic wfcs + 6 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.1 secs Computing kpt #: 2 total cpu time spent up to now is 2.2 secs Computing kpt #: 3 total cpu time spent up to now is 2.3 secs Computing kpt #: 4 total cpu time spent up to now is 2.4 secs Computing kpt #: 5 total cpu time spent up to now is 2.5 secs Computing kpt #: 6 total cpu time spent up to now is 2.6 secs Computing kpt #: 7 total cpu time spent up to now is 2.7 secs Computing kpt #: 8 total cpu time spent up to now is 2.8 secs Computing kpt #: 9 total cpu time spent up to now is 2.8 secs Computing kpt #: 10 total cpu time spent up to now is 2.9 secs Computing kpt #: 11 total cpu time spent up to now is 3.0 secs Computing kpt #: 12 total cpu time spent up to now is 3.1 secs Computing kpt #: 13 total cpu time spent up to now is 3.2 secs Computing kpt #: 14 total cpu time spent up to now is 3.3 secs Computing kpt #: 15 total cpu time spent up to now is 3.4 secs Computing kpt #: 16 total cpu time spent up to now is 3.5 secs Computing kpt #: 17 total cpu time spent up to now is 3.6 secs Computing kpt #: 18 total cpu time spent up to now is 3.7 secs Computing kpt #: 19 total cpu time spent up to now is 3.8 secs Computing kpt #: 20 total cpu time spent up to now is 3.9 secs Computing kpt #: 21 total cpu time spent up to now is 4.1 secs Computing kpt #: 22 total cpu time spent up to now is 4.1 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 4.4 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 4.7 secs Computing kpt #: 28 total cpu time spent up to now is 4.8 secs Computing kpt #: 29 total cpu time spent up to now is 4.9 secs Computing kpt #: 30 total cpu time spent up to now is 5.0 secs Computing kpt #: 31 total cpu time spent up to now is 5.1 secs Computing kpt #: 32 total cpu time spent up to now is 5.3 secs Computing kpt #: 33 total cpu time spent up to now is 5.4 secs Computing kpt #: 34 total cpu time spent up to now is 5.5 secs Computing kpt #: 35 total cpu time spent up to now is 5.7 secs Computing kpt #: 36 total cpu time spent up to now is 5.8 secs Computing kpt #: 37 total cpu time spent up to now is 5.9 secs Computing kpt #: 38 total cpu time spent up to now is 6.1 secs Computing kpt #: 39 total cpu time spent up to now is 6.2 secs Computing kpt #: 40 total cpu time spent up to now is 6.3 secs Computing kpt #: 41 total cpu time spent up to now is 6.4 secs Computing kpt #: 42 total cpu time spent up to now is 6.6 secs Computing kpt #: 43 total cpu time spent up to now is 6.7 secs Computing kpt #: 44 total cpu time spent up to now is 6.8 secs Computing kpt #: 45 total cpu time spent up to now is 6.9 secs Computing kpt #: 46 total cpu time spent up to now is 7.1 secs Computing kpt #: 47 total cpu time spent up to now is 7.2 secs Computing kpt #: 48 total cpu time spent up to now is 7.4 secs Computing kpt #: 49 total cpu time spent up to now is 7.5 secs Computing kpt #: 50 total cpu time spent up to now is 7.6 secs Computing kpt #: 51 total cpu time spent up to now is 7.7 secs Computing kpt #: 52 total cpu time spent up to now is 7.8 secs Computing kpt #: 53 total cpu time spent up to now is 7.9 secs Computing kpt #: 54 total cpu time spent up to now is 8.0 secs Computing kpt #: 55 total cpu time spent up to now is 8.1 secs Computing kpt #: 56 total cpu time spent up to now is 8.2 secs Computing kpt #: 57 total cpu time spent up to now is 8.3 secs Computing kpt #: 58 total cpu time spent up to now is 8.4 secs Computing kpt #: 59 total cpu time spent up to now is 8.5 secs Computing kpt #: 60 total cpu time spent up to now is 8.6 secs Computing kpt #: 61 total cpu time spent up to now is 8.7 secs Computing kpt #: 62 total cpu time spent up to now is 8.8 secs Computing kpt #: 63 total cpu time spent up to now is 8.9 secs Computing kpt #: 64 total cpu time spent up to now is 8.9 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 9.1 secs Computing kpt #: 68 total cpu time spent up to now is 9.2 secs Computing kpt #: 69 total cpu time spent up to now is 9.3 secs Computing kpt #: 70 total cpu time spent up to now is 9.3 secs Computing kpt #: 71 total cpu time spent up to now is 9.4 secs Computing kpt #: 72 total cpu time spent up to now is 9.4 secs Computing kpt #: 73 total cpu time spent up to now is 9.5 secs Computing kpt #: 74 total cpu time spent up to now is 9.6 secs Computing kpt #: 75 total cpu time spent up to now is 9.6 secs Computing kpt #: 76 total cpu time spent up to now is 9.7 secs Computing kpt #: 77 total cpu time spent up to now is 9.7 secs Computing kpt #: 78 total cpu time spent up to now is 9.8 secs Computing kpt #: 79 total cpu time spent up to now is 9.8 secs Computing kpt #: 80 total cpu time spent up to now is 9.9 secs Computing kpt #: 81 total cpu time spent up to now is 10.0 secs Computing kpt #: 82 total cpu time spent up to now is 10.0 secs Computing kpt #: 83 total cpu time spent up to now is 10.1 secs Computing kpt #: 84 total cpu time spent up to now is 10.1 secs Computing kpt #: 85 total cpu time spent up to now is 10.2 secs Computing kpt #: 86 total cpu time spent up to now is 10.2 secs Computing kpt #: 87 total cpu time spent up to now is 10.3 secs Computing kpt #: 88 total cpu time spent up to now is 10.3 secs Computing kpt #: 89 total cpu time spent up to now is 10.4 secs Computing kpt #: 90 total cpu time spent up to now is 10.5 secs Computing kpt #: 91 total cpu time spent up to now is 10.5 secs Computing kpt #: 92 total cpu time spent up to now is 10.6 secs Computing kpt #: 93 total cpu time spent up to now is 10.6 secs Computing kpt #: 94 total cpu time spent up to now is 10.7 secs Computing kpt #: 95 total cpu time spent up to now is 10.7 secs Computing kpt #: 96 total cpu time spent up to now is 10.8 secs Computing kpt #: 97 total cpu time spent up to now is 10.9 secs Computing kpt #: 98 total cpu time spent up to now is 10.9 secs Computing kpt #: 99 total cpu time spent up to now is 11.0 secs Computing kpt #: 100 total cpu time spent up to now is 11.0 secs Computing kpt #: 101 total cpu time spent up to now is 11.1 secs Computing kpt #: 102 total cpu time spent up to now is 11.1 secs Computing kpt #: 103 total cpu time spent up to now is 11.2 secs Computing kpt #: 104 total cpu time spent up to now is 11.3 secs Computing kpt #: 105 total cpu time spent up to now is 11.3 secs Computing kpt #: 106 total cpu time spent up to now is 11.4 secs Computing kpt #: 107 total cpu time spent up to now is 11.4 secs Computing kpt #: 108 total cpu time spent up to now is 11.5 secs Computing kpt #: 109 total cpu time spent up to now is 11.6 secs Computing kpt #: 110 total cpu time spent up to now is 11.6 secs Computing kpt #: 111 total cpu time spent up to now is 11.7 secs Computing kpt #: 112 total cpu time spent up to now is 11.8 secs Computing kpt #: 113 total cpu time spent up to now is 11.9 secs Computing kpt #: 114 total cpu time spent up to now is 12.0 secs Computing kpt #: 115 total cpu time spent up to now is 12.1 secs Computing kpt #: 116 total cpu time spent up to now is 12.1 secs Computing kpt #: 117 total cpu time spent up to now is 12.2 secs Computing kpt #: 118 total cpu time spent up to now is 12.2 secs Computing kpt #: 119 total cpu time spent up to now is 12.3 secs Computing kpt #: 120 total cpu time spent up to now is 12.3 secs Computing kpt #: 121 total cpu time spent up to now is 12.4 secs Computing kpt #: 122 total cpu time spent up to now is 12.5 secs Computing kpt #: 123 total cpu time spent up to now is 12.5 secs Computing kpt #: 124 total cpu time spent up to now is 12.6 secs Computing kpt #: 125 total cpu time spent up to now is 12.6 secs Computing kpt #: 126 total cpu time spent up to now is 12.7 secs Computing kpt #: 127 total cpu time spent up to now is 12.7 secs Computing kpt #: 128 total cpu time spent up to now is 12.8 secs Computing kpt #: 129 total cpu time spent up to now is 12.8 secs Computing kpt #: 130 total cpu time spent up to now is 12.9 secs Computing kpt #: 131 total cpu time spent up to now is 13.0 secs Computing kpt #: 132 total cpu time spent up to now is 13.0 secs Computing kpt #: 133 total cpu time spent up to now is 13.1 secs Computing kpt #: 134 total cpu time spent up to now is 13.1 secs Computing kpt #: 135 total cpu time spent up to now is 13.2 secs Computing kpt #: 136 total cpu time spent up to now is 13.2 secs Computing kpt #: 137 total cpu time spent up to now is 13.3 secs Computing kpt #: 138 total cpu time spent up to now is 13.4 secs Computing kpt #: 139 total cpu time spent up to now is 13.4 secs Computing kpt #: 140 total cpu time spent up to now is 13.5 secs Computing kpt #: 141 total cpu time spent up to now is 13.5 secs Computing kpt #: 142 total cpu time spent up to now is 13.6 secs Computing kpt #: 143 total cpu time spent up to now is 13.7 secs Computing kpt #: 144 total cpu time spent up to now is 13.7 secs Computing kpt #: 145 total cpu time spent up to now is 13.8 secs Computing kpt #: 146 total cpu time spent up to now is 13.9 secs Computing kpt #: 147 total cpu time spent up to now is 14.0 secs Computing kpt #: 148 total cpu time spent up to now is 14.0 secs Computing kpt #: 149 total cpu time spent up to now is 14.1 secs Computing kpt #: 150 total cpu time spent up to now is 14.2 secs Computing kpt #: 151 total cpu time spent up to now is 14.3 secs Computing kpt #: 152 total cpu time spent up to now is 14.4 secs Computing kpt #: 153 total cpu time spent up to now is 14.4 secs Computing kpt #: 154 total cpu time spent up to now is 14.5 secs Computing kpt #: 155 total cpu time spent up to now is 14.6 secs Computing kpt #: 156 total cpu time spent up to now is 14.7 secs Computing kpt #: 157 total cpu time spent up to now is 14.8 secs Computing kpt #: 158 total cpu time spent up to now is 15.0 secs Computing kpt #: 159 total cpu time spent up to now is 15.0 secs Computing kpt #: 160 total cpu time spent up to now is 15.1 secs Computing kpt #: 161 total cpu time spent up to now is 15.2 secs Computing kpt #: 162 total cpu time spent up to now is 15.3 secs Computing kpt #: 163 total cpu time spent up to now is 15.4 secs Computing kpt #: 164 total cpu time spent up to now is 15.5 secs Computing kpt #: 165 total cpu time spent up to now is 15.6 secs Computing kpt #: 166 total cpu time spent up to now is 15.7 secs Computing kpt #: 167 total cpu time spent up to now is 15.8 secs Computing kpt #: 168 total cpu time spent up to now is 15.9 secs Computing kpt #: 169 total cpu time spent up to now is 16.0 secs Computing kpt #: 170 total cpu time spent up to now is 16.1 secs Computing kpt #: 171 total cpu time spent up to now is 16.2 secs Computing kpt #: 172 total cpu time spent up to now is 16.3 secs Computing kpt #: 173 total cpu time spent up to now is 16.4 secs Computing kpt #: 174 total cpu time spent up to now is 16.5 secs Computing kpt #: 175 total cpu time spent up to now is 16.5 secs Computing kpt #: 176 total cpu time spent up to now is 16.6 secs Computing kpt #: 177 total cpu time spent up to now is 16.7 secs Computing kpt #: 178 total cpu time spent up to now is 16.8 secs Computing kpt #: 179 total cpu time spent up to now is 16.9 secs Computing kpt #: 180 total cpu time spent up to now is 17.0 secs Computing kpt #: 181 total cpu time spent up to now is 17.1 secs Computing kpt #: 182 total cpu time spent up to now is 17.1 secs Computing kpt #: 183 total cpu time spent up to now is 17.2 secs Computing kpt #: 184 total cpu time spent up to now is 17.3 secs Computing kpt #: 185 total cpu time spent up to now is 17.4 secs Computing kpt #: 186 total cpu time spent up to now is 17.4 secs Computing kpt #: 187 total cpu time spent up to now is 17.5 secs Computing kpt #: 188 total cpu time spent up to now is 17.6 secs Computing kpt #: 189 total cpu time spent up to now is 17.7 secs Computing kpt #: 190 total cpu time spent up to now is 17.8 secs Computing kpt #: 191 total cpu time spent up to now is 17.9 secs Computing kpt #: 192 total cpu time spent up to now is 17.9 secs Computing kpt #: 193 total cpu time spent up to now is 18.0 secs Computing kpt #: 194 total cpu time spent up to now is 18.1 secs Computing kpt #: 195 total cpu time spent up to now is 18.2 secs Computing kpt #: 196 total cpu time spent up to now is 18.3 secs Computing kpt #: 197 total cpu time spent up to now is 18.3 secs Computing kpt #: 198 total cpu time spent up to now is 18.4 secs Computing kpt #: 199 total cpu time spent up to now is 18.5 secs Computing kpt #: 200 total cpu time spent up to now is 18.6 secs Computing kpt #: 201 total cpu time spent up to now is 18.6 secs Computing kpt #: 202 total cpu time spent up to now is 18.7 secs Computing kpt #: 203 total cpu time spent up to now is 18.8 secs Computing kpt #: 204 total cpu time spent up to now is 18.9 secs Computing kpt #: 205 total cpu time spent up to now is 18.9 secs Computing kpt #: 206 total cpu time spent up to now is 19.0 secs Computing kpt #: 207 total cpu time spent up to now is 19.1 secs Computing kpt #: 208 total cpu time spent up to now is 19.1 secs Computing kpt #: 209 total cpu time spent up to now is 19.2 secs Computing kpt #: 210 total cpu time spent up to now is 19.3 secs Computing kpt #: 211 total cpu time spent up to now is 19.3 secs Computing kpt #: 212 total cpu time spent up to now is 19.4 secs Computing kpt #: 213 total cpu time spent up to now is 19.5 secs Computing kpt #: 214 total cpu time spent up to now is 19.5 secs Computing kpt #: 215 total cpu time spent up to now is 19.6 secs Computing kpt #: 216 total cpu time spent up to now is 19.7 secs Computing kpt #: 217 total cpu time spent up to now is 19.7 secs Computing kpt #: 218 total cpu time spent up to now is 19.8 secs Computing kpt #: 219 total cpu time spent up to now is 19.8 secs Computing kpt #: 220 total cpu time spent up to now is 19.9 secs Computing kpt #: 221 total cpu time spent up to now is 20.0 secs Computing kpt #: 222 total cpu time spent up to now is 20.0 secs Computing kpt #: 223 total cpu time spent up to now is 20.1 secs Computing kpt #: 224 total cpu time spent up to now is 20.1 secs Computing kpt #: 225 total cpu time spent up to now is 20.2 secs Computing kpt #: 226 total cpu time spent up to now is 20.2 secs Computing kpt #: 227 total cpu time spent up to now is 20.3 secs Computing kpt #: 228 total cpu time spent up to now is 20.4 secs Computing kpt #: 229 total cpu time spent up to now is 20.4 secs Computing kpt #: 230 total cpu time spent up to now is 20.5 secs Computing kpt #: 231 total cpu time spent up to now is 20.5 secs Computing kpt #: 232 total cpu time spent up to now is 20.6 secs Computing kpt #: 233 total cpu time spent up to now is 20.6 secs Computing kpt #: 234 total cpu time spent up to now is 20.7 secs Computing kpt #: 235 total cpu time spent up to now is 20.7 secs Computing kpt #: 236 total cpu time spent up to now is 20.8 secs Computing kpt #: 237 total cpu time spent up to now is 20.9 secs Computing kpt #: 238 total cpu time spent up to now is 20.9 secs Computing kpt #: 239 total cpu time spent up to now is 21.0 secs Computing kpt #: 240 total cpu time spent up to now is 21.0 secs Computing kpt #: 241 total cpu time spent up to now is 21.1 secs Computing kpt #: 242 total cpu time spent up to now is 21.1 secs Computing kpt #: 243 total cpu time spent up to now is 21.2 secs Computing kpt #: 244 total cpu time spent up to now is 21.2 secs Computing kpt #: 245 total cpu time spent up to now is 21.3 secs Computing kpt #: 246 total cpu time spent up to now is 21.4 secs Computing kpt #: 247 total cpu time spent up to now is 21.4 secs Computing kpt #: 248 total cpu time spent up to now is 21.5 secs Computing kpt #: 249 total cpu time spent up to now is 21.5 secs Computing kpt #: 250 total cpu time spent up to now is 21.6 secs Computing kpt #: 251 total cpu time spent up to now is 21.6 secs Computing kpt #: 252 total cpu time spent up to now is 21.7 secs Computing kpt #: 253 total cpu time spent up to now is 21.8 secs Computing kpt #: 254 total cpu time spent up to now is 21.8 secs Computing kpt #: 255 total cpu time spent up to now is 21.9 secs Computing kpt #: 256 total cpu time spent up to now is 21.9 secs Computing kpt #: 257 total cpu time spent up to now is 22.0 secs Computing kpt #: 258 total cpu time spent up to now is 22.0 secs Computing kpt #: 259 total cpu time spent up to now is 22.1 secs Computing kpt #: 260 total cpu time spent up to now is 22.2 secs Computing kpt #: 261 total cpu time spent up to now is 22.2 secs Computing kpt #: 262 total cpu time spent up to now is 22.3 secs Computing kpt #: 263 total cpu time spent up to now is 22.4 secs Computing kpt #: 264 total cpu time spent up to now is 22.4 secs Computing kpt #: 265 total cpu time spent up to now is 22.5 secs Computing kpt #: 266 total cpu time spent up to now is 22.5 secs Computing kpt #: 267 total cpu time spent up to now is 22.6 secs Computing kpt #: 268 total cpu time spent up to now is 22.7 secs Computing kpt #: 269 total cpu time spent up to now is 22.7 secs Computing kpt #: 270 total cpu time spent up to now is 22.8 secs Computing kpt #: 271 total cpu time spent up to now is 22.8 secs Computing kpt #: 272 total cpu time spent up to now is 22.9 secs Computing kpt #: 273 total cpu time spent up to now is 22.9 secs Computing kpt #: 274 total cpu time spent up to now is 23.0 secs Computing kpt #: 275 total cpu time spent up to now is 23.1 secs Computing kpt #: 276 total cpu time spent up to now is 23.1 secs Computing kpt #: 277 total cpu time spent up to now is 23.2 secs Computing kpt #: 278 total cpu time spent up to now is 23.2 secs Computing kpt #: 279 total cpu time spent up to now is 23.3 secs Computing kpt #: 280 total cpu time spent up to now is 23.3 secs Computing kpt #: 281 total cpu time spent up to now is 23.4 secs Computing kpt #: 282 total cpu time spent up to now is 23.4 secs Computing kpt #: 283 total cpu time spent up to now is 23.5 secs Computing kpt #: 284 total cpu time spent up to now is 23.6 secs Computing kpt #: 285 total cpu time spent up to now is 23.6 secs Computing kpt #: 286 total cpu time spent up to now is 23.7 secs Computing kpt #: 287 total cpu time spent up to now is 23.7 secs Computing kpt #: 288 total cpu time spent up to now is 23.8 secs Computing kpt #: 289 total cpu time spent up to now is 23.8 secs Computing kpt #: 290 total cpu time spent up to now is 23.9 secs Computing kpt #: 291 total cpu time spent up to now is 24.0 secs Computing kpt #: 292 total cpu time spent up to now is 24.0 secs Computing kpt #: 293 total cpu time spent up to now is 24.1 secs Computing kpt #: 294 total cpu time spent up to now is 24.1 secs Computing kpt #: 295 total cpu time spent up to now is 24.2 secs Computing kpt #: 296 total cpu time spent up to now is 24.2 secs Computing kpt #: 297 total cpu time spent up to now is 24.3 secs Computing kpt #: 298 total cpu time spent up to now is 24.4 secs Computing kpt #: 299 total cpu time spent up to now is 24.4 secs Computing kpt #: 300 total cpu time spent up to now is 24.5 secs Computing kpt #: 301 total cpu time spent up to now is 24.5 secs Computing kpt #: 302 total cpu time spent up to now is 24.6 secs Computing kpt #: 303 total cpu time spent up to now is 24.6 secs Computing kpt #: 304 total cpu time spent up to now is 24.7 secs Computing kpt #: 305 total cpu time spent up to now is 24.8 secs Computing kpt #: 306 total cpu time spent up to now is 24.8 secs Computing kpt #: 307 total cpu time spent up to now is 24.9 secs Computing kpt #: 308 total cpu time spent up to now is 24.9 secs Computing kpt #: 309 total cpu time spent up to now is 25.0 secs Computing kpt #: 310 total cpu time spent up to now is 25.0 secs Computing kpt #: 311 total cpu time spent up to now is 25.1 secs Computing kpt #: 312 total cpu time spent up to now is 25.2 secs Computing kpt #: 313 total cpu time spent up to now is 25.2 secs Computing kpt #: 314 total cpu time spent up to now is 25.3 secs Computing kpt #: 315 total cpu time spent up to now is 25.3 secs Computing kpt #: 316 total cpu time spent up to now is 25.4 secs Computing kpt #: 317 total cpu time spent up to now is 25.4 secs Computing kpt #: 318 total cpu time spent up to now is 25.5 secs Computing kpt #: 319 total cpu time spent up to now is 25.6 secs Computing kpt #: 320 total cpu time spent up to now is 25.6 secs Computing kpt #: 321 total cpu time spent up to now is 25.7 secs Computing kpt #: 322 total cpu time spent up to now is 25.7 secs Computing kpt #: 323 total cpu time spent up to now is 25.8 secs Computing kpt #: 324 total cpu time spent up to now is 25.8 secs Computing kpt #: 325 total cpu time spent up to now is 25.9 secs Computing kpt #: 326 total cpu time spent up to now is 26.0 secs Computing kpt #: 327 total cpu time spent up to now is 26.0 secs Computing kpt #: 328 total cpu time spent up to now is 26.1 secs Computing kpt #: 329 total cpu time spent up to now is 26.1 secs Computing kpt #: 330 total cpu time spent up to now is 26.2 secs Computing kpt #: 331 total cpu time spent up to now is 26.2 secs Computing kpt #: 332 total cpu time spent up to now is 26.3 secs Computing kpt #: 333 total cpu time spent up to now is 26.4 secs Computing kpt #: 334 total cpu time spent up to now is 26.4 secs Computing kpt #: 335 total cpu time spent up to now is 26.5 secs Computing kpt #: 336 total cpu time spent up to now is 26.5 secs Computing kpt #: 337 total cpu time spent up to now is 26.6 secs Computing kpt #: 338 total cpu time spent up to now is 26.6 secs Computing kpt #: 339 total cpu time spent up to now is 26.7 secs Computing kpt #: 340 total cpu time spent up to now is 26.8 secs Computing kpt #: 341 total cpu time spent up to now is 26.8 secs Computing kpt #: 342 total cpu time spent up to now is 26.9 secs Computing kpt #: 343 total cpu time spent up to now is 26.9 secs Computing kpt #: 344 total cpu time spent up to now is 27.0 secs Computing kpt #: 345 total cpu time spent up to now is 27.1 secs Computing kpt #: 346 total cpu time spent up to now is 27.1 secs Computing kpt #: 347 total cpu time spent up to now is 27.2 secs Computing kpt #: 348 total cpu time spent up to now is 27.2 secs Computing kpt #: 349 total cpu time spent up to now is 27.3 secs Computing kpt #: 350 total cpu time spent up to now is 27.4 secs Computing kpt #: 351 total cpu time spent up to now is 27.4 secs Computing kpt #: 352 total cpu time spent up to now is 27.5 secs Computing kpt #: 353 total cpu time spent up to now is 27.5 secs Computing kpt #: 354 total cpu time spent up to now is 27.6 secs Computing kpt #: 355 total cpu time spent up to now is 27.6 secs Computing kpt #: 356 total cpu time spent up to now is 27.7 secs Computing kpt #: 357 total cpu time spent up to now is 27.8 secs Computing kpt #: 358 total cpu time spent up to now is 27.8 secs Computing kpt #: 359 total cpu time spent up to now is 27.9 secs Computing kpt #: 360 total cpu time spent up to now is 27.9 secs Computing kpt #: 361 total cpu time spent up to now is 28.0 secs Computing kpt #: 362 total cpu time spent up to now is 28.1 secs Computing kpt #: 363 total cpu time spent up to now is 28.1 secs Computing kpt #: 364 total cpu time spent up to now is 28.2 secs Computing kpt #: 365 total cpu time spent up to now is 28.3 secs Computing kpt #: 366 total cpu time spent up to now is 28.3 secs Computing kpt #: 367 total cpu time spent up to now is 28.4 secs Computing kpt #: 368 total cpu time spent up to now is 28.5 secs Computing kpt #: 369 total cpu time spent up to now is 28.5 secs Computing kpt #: 370 total cpu time spent up to now is 28.6 secs Computing kpt #: 371 total cpu time spent up to now is 28.7 secs Computing kpt #: 372 total cpu time spent up to now is 28.8 secs Computing kpt #: 373 total cpu time spent up to now is 28.9 secs Computing kpt #: 374 total cpu time spent up to now is 29.0 secs Computing kpt #: 375 total cpu time spent up to now is 29.0 secs Computing kpt #: 376 total cpu time spent up to now is 29.1 secs Computing kpt #: 377 total cpu time spent up to now is 29.2 secs Computing kpt #: 378 total cpu time spent up to now is 29.3 secs Computing kpt #: 379 total cpu time spent up to now is 29.4 secs Computing kpt #: 380 total cpu time spent up to now is 29.5 secs Computing kpt #: 381 total cpu time spent up to now is 29.6 secs Computing kpt #: 382 total cpu time spent up to now is 29.7 secs Computing kpt #: 383 total cpu time spent up to now is 29.8 secs Computing kpt #: 384 total cpu time spent up to now is 29.9 secs ethr = 1.25E-07, avg # of iterations = 18.5 total cpu time spent up to now is 29.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1459 PWs) bands (ev): -14.5473 -14.5473 -1.6280 -1.6280 -1.6022 -1.6022 -1.4660 -1.4660 -1.4660 -1.4660 10.0831 10.0831 11.0842 11.0842 11.0842 11.0842 k = 0.0086-0.0050 0.0070 ( 1459 PWs) bands (ev): -14.5470 -14.5470 -1.6770 -1.6770 -1.5784 -1.5784 -1.4665 -1.4665 -1.4412 -1.4412 10.0806 10.0806 11.0800 11.0802 11.0850 11.0857 k = 0.0172-0.0100 0.0141 ( 1459 PWs) bands (ev): -14.5460 -14.5460 -1.7475 -1.7475 -1.5675 -1.5675 -1.4680 -1.4680 -1.3826 -1.3826 10.0731 10.0731 11.0661 11.0661 11.0873 11.0874 k = 0.0259-0.0149 0.0211 ( 1459 PWs) bands (ev): -14.5443 -14.5443 -1.8223 -1.8223 -1.5656 -1.5656 -1.4705 -1.4705 -1.3115 -1.3115 10.0605 10.0605 11.0431 11.0431 11.0912 11.0912 k = 0.0345-0.0199 0.0282 ( 1459 PWs) bands (ev): -14.5420 -14.5420 -1.8983 -1.8983 -1.5671 -1.5671 -1.4739 -1.4739 -1.2365 -1.2365 10.0427 10.0427 11.0116 11.0116 11.0966 11.0974 k = 0.0431-0.0249 0.0352 ( 1455 PWs) bands (ev): -14.5390 -14.5390 -1.9743 -1.9743 -1.5705 -1.5705 -1.4783 -1.4783 -1.1604 -1.1604 10.0195 10.0195 10.9721 10.9721 11.1036 11.1036 k = 0.0517-0.0299 0.0422 ( 1455 PWs) bands (ev): -14.5354 -14.5354 -2.0499 -2.0499 -1.5753 -1.5753 -1.4837 -1.4837 -1.0843 -1.0843 9.9908 9.9908 10.9253 10.9253 11.1123 11.1123 k = 0.0603-0.0348 0.0493 ( 1455 PWs) bands (ev): -14.5311 -14.5311 -2.1247 -2.1247 -1.5811 -1.5811 -1.4899 -1.4899 -1.0090 -1.0090 9.9565 9.9565 10.8719 10.8719 11.1226 11.1227 k = 0.0690-0.0398 0.0563 ( 1447 PWs) bands (ev): -14.5262 -14.5262 -2.1983 -2.1983 -1.5880 -1.5880 -1.4971 -1.4971 -0.9350 -0.9350 9.9166 9.9166 10.8127 10.8127 11.1345 11.1346 k = 0.0776-0.0448 0.0633 ( 1447 PWs) bands (ev): -14.5208 -14.5208 -2.2707 -2.2707 -1.5957 -1.5957 -1.5052 -1.5052 -0.8625 -0.8625 9.8712 9.8712 10.7484 10.7484 11.1482 11.1484 k = 0.0862-0.0498 0.0704 ( 1443 PWs) bands (ev): -14.5147 -14.5147 -2.3417 -2.3417 -1.6044 -1.6044 -1.5140 -1.5140 -0.7921 -0.7921 9.8206 9.8206 10.6798 10.6798 11.1637 11.1639 k = 0.0948-0.0547 0.0774 ( 1443 PWs) bands (ev): -14.5080 -14.5080 -2.4112 -2.4112 -1.6138 -1.6138 -1.5238 -1.5238 -0.7240 -0.7240 9.7654 9.7654 10.6076 10.6076 11.1810 11.1810 k = 0.1034-0.0597 0.0845 ( 1443 PWs) bands (ev): -14.5008 -14.5008 -2.4789 -2.4789 -1.6241 -1.6241 -1.5342 -1.5342 -0.6587 -0.6587 9.7063 9.7063 10.5323 10.5323 11.2001 11.2003 k = 0.1121-0.0647 0.0915 ( 1447 PWs) bands (ev): -14.4930 -14.4930 -2.5448 -2.5448 -1.6351 -1.6351 -1.5455 -1.5455 -0.5964 -0.5964 9.6442 9.6442 10.4547 10.4547 11.2211 11.2214 k = 0.1207-0.0697 0.0985 ( 1439 PWs) bands (ev): -14.4847 -14.4847 -2.6088 -2.6088 -1.6468 -1.6468 -1.5574 -1.5574 -0.5374 -0.5374 9.5801 9.5801 10.3752 10.3752 11.2440 11.2444 k = 0.1293-0.0747 0.1056 ( 1439 PWs) bands (ev): -14.4760 -14.4760 -2.6708 -2.6708 -1.6592 -1.6592 -1.5700 -1.5700 -0.4823 -0.4823 9.5151 9.5151 10.2943 10.2943 11.2690 11.2693 k = 0.1379-0.0796 0.1126 ( 1439 PWs) bands (ev): -14.4667 -14.4667 -2.7307 -2.7307 -1.6721 -1.6721 -1.5832 -1.5832 -0.4313 -0.4313 9.4505 9.4505 10.2125 10.2125 11.2959 11.2959 k = 0.1466-0.0846 0.1197 ( 1447 PWs) bands (ev): -14.4570 -14.4570 -2.7884 -2.7884 -1.6857 -1.6857 -1.5970 -1.5970 -0.3847 -0.3847 9.3873 9.3873 10.1302 10.1302 11.3249 11.3256 k = 0.1552-0.0896 0.1267 ( 1447 PWs) bands (ev): -14.4469 -14.4469 -2.8439 -2.8439 -1.6997 -1.6997 -1.6113 -1.6113 -0.3429 -0.3429 9.3267 9.3267 10.0476 10.0476 11.3560 11.3560 k = 0.1638-0.0946 0.1337 ( 1447 PWs) bands (ev): -14.4364 -14.4364 -2.8970 -2.8970 -1.7143 -1.7143 -1.6261 -1.6261 -0.3060 -0.3060 9.2699 9.2699 9.9651 9.9651 11.3892 11.3893 k = 0.1724-0.0995 0.1408 ( 1447 PWs) bands (ev): -14.4256 -14.4256 -2.9477 -2.9477 -1.7292 -1.7292 -1.6413 -1.6413 -0.2745 -0.2745 9.2176 9.2176 9.8829 9.8829 11.4246 11.4246 k = 0.1810-0.1045 0.1478 ( 1459 PWs) bands (ev): -14.4144 -14.4144 -2.9959 -2.9959 -1.7446 -1.7446 -1.6569 -1.6569 -0.2486 -0.2486 9.1709 9.1709 9.8014 9.8014 11.4621 11.4623 k = 0.1897-0.1095 0.1549 ( 1463 PWs) bands (ev): -14.4029 -14.4029 -3.0417 -3.0417 -1.7603 -1.7603 -1.6729 -1.6729 -0.2283 -0.2283 9.1304 9.1304 9.7207 9.7207 11.5018 11.5018 k = 0.1983-0.1145 0.1619 ( 1463 PWs) bands (ev): -14.3912 -14.3912 -3.0849 -3.0849 -1.7762 -1.7762 -1.6891 -1.6891 -0.2139 -0.2139 9.0968 9.0968 9.6410 9.6410 11.5437 11.5437 k = 0.2069-0.1195 0.1689 ( 1463 PWs) bands (ev): -14.3792 -14.3792 -3.1254 -3.1254 -1.7924 -1.7924 -1.7055 -1.7055 -0.2056 -0.2056 9.0706 9.0706 9.5625 9.5625 11.5879 11.5880 k = 0.2155-0.1244 0.1760 ( 1459 PWs) bands (ev): -14.3670 -14.3670 -3.1633 -3.1633 -1.8087 -1.8087 -1.7222 -1.7222 -0.2032 -0.2032 9.0521 9.0521 9.4853 9.4853 11.6342 11.6342 k = 0.2241-0.1294 0.1830 ( 1459 PWs) bands (ev): -14.3547 -14.3547 -3.1985 -3.1985 -1.8252 -1.8252 -1.7389 -1.7389 -0.2070 -0.2070 9.0417 9.0417 9.4096 9.4096 11.6828 11.6828 k = 0.2328-0.1344 0.1900 ( 1467 PWs) bands (ev): -14.3422 -14.3422 -3.2309 -3.2309 -1.8417 -1.8417 -1.7557 -1.7557 -0.2168 -0.2168 9.0395 9.0395 9.3354 9.3354 11.7336 11.7336 k = 0.2414-0.1394 0.1971 ( 1475 PWs) bands (ev): -14.3297 -14.3297 -3.2607 -3.2607 -1.8583 -1.8583 -1.7726 -1.7726 -0.2326 -0.2326 9.0456 9.0456 9.2629 9.2629 11.7865 11.7866 k = 0.2500-0.1443 0.2041 ( 1475 PWs) bands (ev): -14.3171 -14.3171 -3.2876 -3.2876 -1.8749 -1.8749 -1.7894 -1.7894 -0.2540 -0.2540 9.0600 9.0600 9.1923 9.1923 11.8417 11.8417 k = 0.2586-0.1493 0.2112 ( 1475 PWs) bands (ev): -14.3045 -14.3045 -3.3118 -3.3118 -1.8914 -1.8914 -1.8062 -1.8062 -0.2810 -0.2810 9.0825 9.0825 9.1234 9.1234 11.8989 11.8992 k = 0.2672-0.1543 0.2182 ( 1459 PWs) bands (ev): -14.2919 -14.2919 -3.3331 -3.3331 -1.9077 -1.9077 -1.8228 -1.8228 -0.3133 -0.3133 9.0566 9.0566 9.1130 9.1130 11.9583 11.9583 k = 0.2759-0.1593 0.2252 ( 1459 PWs) bands (ev): -14.2794 -14.2794 -3.3517 -3.3517 -1.9239 -1.9239 -1.8392 -1.8392 -0.3506 -0.3506 8.9917 8.9917 9.1512 9.1512 12.0198 12.0198 k = 0.2845-0.1642 0.2323 ( 1451 PWs) bands (ev): -14.2669 -14.2669 -3.3675 -3.3675 -1.9399 -1.9399 -1.8555 -1.8555 -0.3925 -0.3925 8.9290 8.9290 9.1967 9.1967 12.0833 12.0833 k = 0.2931-0.1692 0.2393 ( 1455 PWs) bands (ev): -14.2546 -14.2546 -3.3805 -3.3805 -1.9556 -1.9556 -1.8715 -1.8715 -0.4387 -0.4387 8.8683 8.8683 9.2491 9.2491 12.1487 12.1487 k = 0.3017-0.1742 0.2464 ( 1455 PWs) bands (ev): -14.2425 -14.2425 -3.3908 -3.3908 -1.9710 -1.9710 -1.8872 -1.8872 -0.4889 -0.4889 8.8099 8.8099 9.3080 9.3080 12.2161 12.2161 k = 0.3103-0.1792 0.2534 ( 1455 PWs) bands (ev): -14.2306 -14.2306 -3.3983 -3.3983 -1.9861 -1.9861 -1.9025 -1.9025 -0.5425 -0.5425 8.7536 8.7536 9.3729 9.3729 12.2852 12.2852 k = 0.3190-0.1842 0.2604 ( 1455 PWs) bands (ev): -14.2190 -14.2190 -3.4032 -3.4032 -2.0008 -2.0008 -1.9175 -1.9175 -0.5991 -0.5991 8.6997 8.6997 9.4431 9.4431 12.3561 12.3561 k = 0.3276-0.1891 0.2675 ( 1447 PWs) bands (ev): -14.2076 -14.2076 -3.4055 -3.4055 -2.0151 -2.0151 -1.9320 -1.9320 -0.6583 -0.6583 8.6480 8.6480 9.5181 9.5181 12.4285 12.4286 k = 0.3362-0.1941 0.2745 ( 1459 PWs) bands (ev): -14.1965 -14.1965 -3.4053 -3.4053 -2.0289 -2.0289 -1.9460 -1.9460 -0.7198 -0.7198 8.5987 8.5987 9.5973 9.5973 12.5024 12.5024 k = 0.3448-0.1991 0.2816 ( 1451 PWs) bands (ev): -14.1858 -14.1858 -3.4027 -3.4027 -2.0422 -2.0422 -1.9596 -1.9596 -0.7828 -0.7828 8.5518 8.5518 9.6800 9.6800 12.5776 12.5776 k = 0.3534-0.2041 0.2886 ( 1451 PWs) bands (ev): -14.1754 -14.1754 -3.3977 -3.3977 -2.0550 -2.0550 -1.9726 -1.9726 -0.8471 -0.8471 8.5073 8.5073 9.7655 9.7655 12.6539 12.6539 k = 0.3621-0.2090 0.2956 ( 1451 PWs) bands (ev): -14.1655 -14.1655 -3.3905 -3.3905 -2.0672 -2.0672 -1.9851 -1.9851 -0.9120 -0.9120 8.4652 8.4652 9.8531 9.8531 12.7311 12.7312 k = 0.3707-0.2140 0.3027 ( 1455 PWs) bands (ev): -14.1560 -14.1560 -3.3812 -3.3812 -2.0789 -2.0789 -1.9970 -1.9970 -0.9773 -0.9773 8.4256 8.4256 9.9419 9.9419 12.8091 12.8091 k = 0.3793-0.2190 0.3097 ( 1455 PWs) bands (ev): -14.1470 -14.1470 -3.3701 -3.3701 -2.0899 -2.0899 -2.0082 -2.0082 -1.0422 -1.0422 8.3884 8.3884 10.0312 10.0312 12.8873 12.8873 k = 0.3879-0.2240 0.3167 ( 1455 PWs) bands (ev): -14.1385 -14.1385 -3.3573 -3.3573 -2.1002 -2.1002 -2.0188 -2.0188 -1.1064 -1.1064 8.3537 8.3537 10.1202 10.1202 12.9656 12.9657 k = 0.3966-0.2289 0.3238 ( 1455 PWs) bands (ev): -14.1305 -14.1305 -3.3430 -3.3430 -2.1099 -2.1099 -2.0287 -2.0287 -1.1694 -1.1694 8.3215 8.3215 10.2079 10.2079 13.0435 13.0435 k = 0.4052-0.2339 0.3308 ( 1459 PWs) bands (ev): -14.1231 -14.1231 -3.3277 -3.3277 -2.1189 -2.1189 -2.0379 -2.0379 -1.2305 -1.2305 8.2919 8.2919 10.2935 10.2935 13.1007 13.1007 k = 0.4138-0.2389 0.3379 ( 1459 PWs) bands (ev): -14.1162 -14.1162 -3.3114 -3.3114 -2.1271 -2.1271 -2.0464 -2.0464 -1.2894 -1.2894 8.2648 8.2648 10.3760 10.3760 13.1378 13.1378 k = 0.4224-0.2439 0.3449 ( 1468 PWs) bands (ev): -14.1099 -14.1099 -3.2947 -3.2947 -2.1346 -2.1346 -2.0541 -2.0541 -1.3453 -1.3453 8.2402 8.2402 10.4546 10.4546 13.1723 13.1723 k = 0.4310-0.2489 0.3519 ( 1468 PWs) bands (ev): -14.1042 -14.1042 -3.2778 -3.2778 -2.1413 -2.1413 -2.0611 -2.0611 -1.3978 -1.3978 8.2182 8.2182 10.5283 10.5283 13.2039 13.2039 k = 0.4397-0.2538 0.3590 ( 1468 PWs) bands (ev): -14.0992 -14.0992 -3.2613 -3.2613 -2.1473 -2.1473 -2.0673 -2.0673 -1.4461 -1.4461 8.1988 8.1988 10.5961 10.5961 13.2324 13.2324 k = 0.4483-0.2588 0.3660 ( 1460 PWs) bands (ev): -14.0948 -14.0948 -3.2455 -3.2455 -2.1524 -2.1524 -2.0727 -2.0727 -1.4897 -1.4897 8.1819 8.1819 10.6571 10.6571 13.2576 13.2576 k = 0.4569-0.2638 0.3731 ( 1460 PWs) bands (ev): -14.0910 -14.0910 -3.2311 -3.2311 -2.1568 -2.1568 -2.0772 -2.0772 -1.5280 -1.5280 8.1676 8.1676 10.7104 10.7104 13.2792 13.2792 k = 0.4655-0.2688 0.3801 ( 1460 PWs) bands (ev): -14.0879 -14.0879 -3.2184 -3.2184 -2.1603 -2.1603 -2.0810 -2.0810 -1.5604 -1.5604 8.1559 8.1559 10.7553 10.7553 13.2972 13.2972 k = 0.4741-0.2737 0.3871 ( 1452 PWs) bands (ev): -14.0855 -14.0855 -3.2079 -3.2079 -2.1631 -2.1631 -2.0839 -2.0839 -1.5862 -1.5862 8.1468 8.1468 10.7910 10.7910 13.3114 13.3114 k = 0.4828-0.2787 0.3942 ( 1444 PWs) bands (ev): -14.0838 -14.0838 -3.2001 -3.2001 -2.1650 -2.1650 -2.0860 -2.0860 -1.6050 -1.6050 8.1403 8.1403 10.8170 10.8170 13.3216 13.3216 k = 0.4914-0.2837 0.4012 ( 1432 PWs) bands (ev): -14.0827 -14.0827 -3.1953 -3.1953 -2.1662 -2.1662 -2.0873 -2.0873 -1.6164 -1.6164 8.1364 8.1364 10.8328 10.8328 13.3278 13.3278 k = 0.5000-0.2887 0.4082 ( 1428 PWs) bands (ev): -14.0824 -14.0824 -3.1937 -3.1937 -2.1666 -2.1666 -2.0877 -2.0877 -1.6202 -1.6202 8.1351 8.1351 10.8381 10.8381 13.3298 13.3298 k = 0.5000-0.2887 0.4082 ( 1428 PWs) bands (ev): -14.0824 -14.0824 -3.1937 -3.1937 -2.1666 -2.1666 -2.0877 -2.0877 -1.6202 -1.6202 8.1351 8.1351 10.8381 10.8381 13.3298 13.3298 k = 0.5000-0.2787 0.4153 ( 1438 PWs) bands (ev): -14.0824 -14.0824 -3.1930 -3.1930 -2.1721 -2.1721 -2.0936 -2.0936 -1.6086 -1.6086 8.1371 8.1371 10.8357 10.8357 13.2953 13.2953 k = 0.5000-0.2688 0.4223 ( 1446 PWs) bands (ev): -14.0823 -14.0823 -3.1911 -3.1911 -2.1904 -2.1904 -2.1069 -2.1069 -1.5764 -1.5764 8.1429 8.1429 10.8288 10.8288 13.2065 13.2065 k = 0.5000-0.2588 0.4294 ( 1446 PWs) bands (ev): -14.0822 -14.0822 -3.1878 -3.1878 -2.2229 -2.2229 -2.1205 -2.1205 -1.5290 -1.5290 8.1525 8.1525 10.8174 10.8174 13.0853 13.0853 k = 0.5000-0.2489 0.4364 ( 1450 PWs) bands (ev): -14.0820 -14.0820 -3.1832 -3.1832 -2.2668 -2.2668 -2.1324 -2.1324 -1.4716 -1.4716 8.1660 8.1660 10.8015 10.8015 12.9451 12.9451 k = 0.5000-0.2389 0.4434 ( 1456 PWs) bands (ev): -14.0818 -14.0818 -3.1773 -3.1773 -2.3174 -2.3174 -2.1437 -2.1437 -1.4078 -1.4078 8.1833 8.1833 10.7811 10.7811 12.7932 12.7932 k = 0.5000-0.2289 0.4505 ( 1456 PWs) bands (ev): -14.0816 -14.0816 -3.1702 -3.1702 -2.3712 -2.3712 -2.1555 -2.1555 -1.3398 -1.3398 8.2042 8.2042 10.7565 10.7565 12.6347 12.6347 k = 0.5000-0.2190 0.4575 ( 1456 PWs) bands (ev): -14.0813 -14.0813 -3.1618 -3.1618 -2.4263 -2.4263 -2.1683 -2.1683 -1.2691 -1.2691 8.2288 8.2288 10.7278 10.7278 12.4727 12.4727 k = 0.5000-0.2090 0.4646 ( 1458 PWs) bands (ev): -14.0810 -14.0810 -3.1521 -3.1521 -2.4814 -2.4814 -2.1824 -2.1824 -1.1970 -1.1970 8.2570 8.2570 10.6951 10.6951 12.3096 12.3096 k = 0.5000-0.1991 0.4716 ( 1454 PWs) bands (ev): -14.0807 -14.0807 -3.1413 -3.1413 -2.5358 -2.5358 -2.1978 -2.1978 -1.1241 -1.1241 8.2886 8.2886 10.6586 10.6586 12.1472 12.1472 k = 0.5000-0.1891 0.4786 ( 1454 PWs) bands (ev): -14.0803 -14.0803 -3.1292 -3.1292 -2.5890 -2.5890 -2.2146 -2.2146 -1.0510 -1.0510 8.3235 8.3235 10.6185 10.6185 11.9867 11.9867 k = 0.5000-0.1792 0.4857 ( 1454 PWs) bands (ev): -14.0799 -14.0799 -3.1160 -3.1160 -2.6405 -2.6405 -2.2328 -2.2328 -0.9783 -0.9783 8.3617 8.3617 10.5749 10.5749 11.8294 11.8294 k = 0.5000-0.1692 0.4927 ( 1450 PWs) bands (ev): -14.0795 -14.0795 -3.1017 -3.1017 -2.6901 -2.6901 -2.2522 -2.2522 -0.9064 -0.9064 8.4030 8.4030 10.5281 10.5281 11.6760 11.6760 k = 0.5000-0.1593 0.4998 ( 1458 PWs) bands (ev): -14.0791 -14.0791 -3.0863 -3.0863 -2.7375 -2.7375 -2.2729 -2.2729 -0.8358 -0.8358 8.4473 8.4473 10.4783 10.4783 11.5274 11.5274 k = 0.5000-0.1493 0.5068 ( 1458 PWs) bands (ev): -14.0787 -14.0787 -3.0700 -3.0700 -2.7824 -2.7824 -2.2947 -2.2947 -0.7669 -0.7669 8.4945 8.4945 10.4257 10.4257 11.3844 11.3844 k = 0.5000-0.1394 0.5138 ( 1460 PWs) bands (ev): -14.0782 -14.0782 -3.0528 -3.0528 -2.8246 -2.8246 -2.3176 -2.3176 -0.7000 -0.7000 8.5443 8.5443 10.3706 10.3706 11.2474 11.2474 k = 0.5000-0.1294 0.5209 ( 1464 PWs) bands (ev): -14.0778 -14.0778 -3.0352 -3.0352 -2.8638 -2.8638 -2.3415 -2.3415 -0.6356 -0.6356 8.5967 8.5967 10.3130 10.3130 11.1172 11.1172 k = 0.5000-0.1195 0.5279 ( 1464 PWs) bands (ev): -14.0774 -14.0774 -3.0178 -3.0178 -2.8990 -2.8990 -2.3663 -2.3663 -0.5741 -0.5741 8.6515 8.6515 10.2532 10.2532 10.9942 10.9942 k = 0.5000-0.1095 0.5349 ( 1458 PWs) bands (ev): -14.0770 -14.0770 -3.0032 -3.0032 -2.9278 -2.9278 -2.3918 -2.3918 -0.5157 -0.5157 8.7086 8.7086 10.1915 10.1915 10.8789 10.8789 k = 0.5000-0.0995 0.5420 ( 1458 PWs) bands (ev): -14.0766 -14.0766 -3.0003 -3.0003 -2.9411 -2.9411 -2.4180 -2.4180 -0.4609 -0.4609 8.7677 8.7677 10.1280 10.1280 10.7719 10.7719 k = 0.5000-0.0896 0.5490 ( 1458 PWs) bands (ev): -14.0762 -14.0762 -3.0157 -3.0157 -2.9324 -2.9324 -2.4448 -2.4448 -0.4100 -0.4100 8.8287 8.8287 10.0629 10.0629 10.6735 10.6735 k = 0.5000-0.0796 0.5561 ( 1458 PWs) bands (ev): -14.0759 -14.0759 -3.0374 -3.0374 -2.9136 -2.9136 -2.4721 -2.4721 -0.3635 -0.3635 8.8915 8.8915 9.9964 9.9964 10.5843 10.5843 k = 0.5000-0.0697 0.5631 ( 1450 PWs) bands (ev): -14.0756 -14.0756 -3.0588 -3.0588 -2.8915 -2.8915 -2.4998 -2.4998 -0.3215 -0.3215 8.9558 8.9558 9.9288 9.9288 10.5045 10.5045 k = 0.5000-0.0597 0.5701 ( 1452 PWs) bands (ev): -14.0753 -14.0753 -3.0780 -3.0780 -2.8679 -2.8679 -2.5276 -2.5276 -0.2844 -0.2844 9.0216 9.0216 9.8601 9.8601 10.4346 10.4346 k = 0.5000-0.0498 0.5772 ( 1452 PWs) bands (ev): -14.0751 -14.0751 -3.0947 -3.0947 -2.8433 -2.8433 -2.5555 -2.5555 -0.2526 -0.2526 9.0886 9.0886 9.7907 9.7907 10.3749 10.3749 k = 0.5000-0.0398 0.5842 ( 1452 PWs) bands (ev): -14.0749 -14.0749 -3.1084 -3.1084 -2.8183 -2.8183 -2.5833 -2.5833 -0.2262 -0.2262 9.1566 9.1566 9.7206 9.7206 10.3256 10.3256 k = 0.5000-0.0299 0.5913 ( 1452 PWs) bands (ev): -14.0747 -14.0747 -3.1192 -3.1192 -2.7931 -2.7931 -2.6105 -2.6105 -0.2054 -0.2054 9.2256 9.2256 9.6501 9.6501 10.2871 10.2871 k = 0.5000-0.0199 0.5983 ( 1452 PWs) bands (ev): -14.0746 -14.0746 -3.1270 -3.1270 -2.7688 -2.7688 -2.6363 -2.6363 -0.1905 -0.1905 9.2952 9.2952 9.5793 9.5793 10.2594 10.2594 k = 0.5000-0.0100 0.6053 ( 1448 PWs) bands (ev): -14.0745 -14.0745 -3.1316 -3.1316 -2.7476 -2.7476 -2.6583 -2.6583 -0.1814 -0.1814 9.3649 9.3649 9.5089 9.5089 10.2427 10.2427 k = 0.5000-0.0000 0.6124 ( 1448 PWs) bands (ev): -14.0745 -14.0745 -3.1332 -3.1332 -2.7377 -2.7377 -2.6685 -2.6685 -0.1784 -0.1784 9.4241 9.4241 9.4495 9.4495 10.2371 10.2372 k = 0.5000-0.0000 0.6124 ( 1448 PWs) bands (ev): -14.0745 -14.0745 -3.1332 -3.1332 -2.7377 -2.7377 -2.6685 -2.6685 -0.1784 -0.1784 9.4241 9.4241 9.4495 9.4495 10.2372 10.2372 k = 0.4940 0.0103 0.6124 ( 1448 PWs) bands (ev): -14.0746 -14.0746 -3.1362 -3.1362 -2.7416 -2.7416 -2.6602 -2.6602 -0.1794 -0.1794 9.3816 9.3816 9.4873 9.4873 10.2442 10.2442 k = 0.4881 0.0206 0.6124 ( 1448 PWs) bands (ev): -14.0748 -14.0748 -3.1442 -3.1442 -2.7524 -2.7524 -2.6371 -2.6371 -0.1824 -0.1824 9.3208 9.3208 9.5354 9.5354 10.2641 10.2641 k = 0.4821 0.0309 0.6124 ( 1456 PWs) bands (ev): -14.0752 -14.0752 -3.1560 -3.1560 -2.7664 -2.7664 -2.6043 -2.6043 -0.1874 -0.1874 9.2541 9.2541 9.5837 9.5837 10.2951 10.2951 k = 0.4762 0.0412 0.6124 ( 1457 PWs) bands (ev): -14.0757 -14.0757 -3.1702 -3.1702 -2.7815 -2.7815 -2.5655 -2.5655 -0.1944 -0.1944 9.1839 9.1839 9.6315 9.6315 10.3355 10.3355 k = 0.4702 0.0515 0.6124 ( 1459 PWs) bands (ev): -14.0763 -14.0763 -3.1858 -3.1858 -2.7965 -2.7965 -2.5229 -2.5229 -0.2032 -0.2032 9.1123 9.1123 9.6787 9.6787 10.3840 10.3840 k = 0.4643 0.0619 0.6124 ( 1457 PWs) bands (ev): -14.0769 -14.0769 -3.2022 -3.2022 -2.8112 -2.8112 -2.4778 -2.4778 -0.2139 -0.2139 9.0408 9.0408 9.7247 9.7247 10.4395 10.4395 k = 0.4583 0.0722 0.6124 ( 1456 PWs) bands (ev): -14.0776 -14.0776 -3.2187 -3.2187 -2.8253 -2.8253 -2.4311 -2.4311 -0.2262 -0.2262 8.9704 8.9704 9.7695 9.7695 10.5011 10.5011 k = 0.4524 0.0825 0.6124 ( 1460 PWs) bands (ev): -14.0784 -14.0784 -3.2350 -3.2350 -2.8386 -2.8386 -2.3838 -2.3838 -0.2401 -0.2401 8.9023 8.9023 9.8127 9.8127 10.5682 10.5682 k = 0.4464 0.0928 0.6124 ( 1462 PWs) bands (ev): -14.0791 -14.0791 -3.2507 -3.2507 -2.8511 -2.8511 -2.3364 -2.3364 -0.2553 -0.2553 8.8370 8.8370 9.8541 9.8541 10.6403 10.6403 k = 0.4405 0.1031 0.6124 ( 1461 PWs) bands (ev): -14.0799 -14.0799 -3.2657 -3.2657 -2.8628 -2.8628 -2.2897 -2.2897 -0.2715 -0.2715 8.7753 8.7753 9.8933 9.8933 10.7170 10.7170 k = 0.4345 0.1134 0.6124 ( 1461 PWs) bands (ev): -14.0807 -14.0807 -3.2798 -3.2798 -2.8735 -2.8735 -2.2441 -2.2441 -0.2884 -0.2884 8.7177 8.7177 9.9302 9.9302 10.7977 10.7977 k = 0.4286 0.1237 0.6124 ( 1461 PWs) bands (ev): -14.0814 -14.0814 -3.2928 -3.2928 -2.8833 -2.8833 -2.2002 -2.2002 -0.3057 -0.3057 8.6645 8.6645 9.9645 9.9645 10.8820 10.8820 k = 0.4226 0.1340 0.6124 ( 1465 PWs) bands (ev): -14.0821 -14.0821 -3.3046 -3.3046 -2.8922 -2.8922 -2.1587 -2.1587 -0.3231 -0.3231 8.6161 8.6161 9.9959 9.9959 10.9693 10.9693 k = 0.4167 0.1443 0.6124 ( 1467 PWs) bands (ev): -14.0827 -14.0827 -3.3152 -3.3152 -2.9000 -2.9000 -2.1202 -2.1202 -0.3400 -0.3400 8.5728 8.5728 10.0243 10.0243 11.0591 11.0591 k = 0.4107 0.1546 0.6124 ( 1467 PWs) bands (ev): -14.0833 -14.0833 -3.3245 -3.3245 -2.9068 -2.9068 -2.0851 -2.0851 -0.3561 -0.3561 8.5348 8.5348 10.0493 10.0493 11.1503 11.1503 k = 0.4048 0.1650 0.6124 ( 1469 PWs) bands (ev): -14.0838 -14.0838 -3.3325 -3.3325 -2.9127 -2.9127 -2.0542 -2.0542 -0.3708 -0.3708 8.5024 8.5024 10.0709 10.0709 11.2415 11.2415 k = 0.3988 0.1753 0.6124 ( 1468 PWs) bands (ev): -14.0842 -14.0842 -3.3390 -3.3390 -2.9174 -2.9174 -2.0280 -2.0280 -0.3836 -0.3836 8.4756 8.4756 10.0887 10.0887 11.3307 11.3307 k = 0.3929 0.1856 0.6124 ( 1468 PWs) bands (ev): -14.0846 -14.0846 -3.3441 -3.3441 -2.9211 -2.9211 -2.0069 -2.0069 -0.3942 -0.3942 8.4547 8.4547 10.1028 10.1028 11.4144 11.4144 k = 0.3869 0.1959 0.6124 ( 1470 PWs) bands (ev): -14.0848 -14.0848 -3.3478 -3.3478 -2.9238 -2.9238 -1.9916 -1.9916 -0.4020 -0.4020 8.4397 8.4397 10.1129 10.1129 11.4864 11.4864 k = 0.3810 0.2062 0.6124 ( 1472 PWs) bands (ev): -14.0850 -14.0850 -3.3500 -3.3500 -2.9254 -2.9254 -1.9822 -1.9822 -0.4069 -0.4069 8.4306 8.4306 10.1190 10.1190 11.5375 11.5375 k = 0.3750 0.2165 0.6124 ( 1472 PWs) bands (ev): -14.0850 -14.0850 -3.3507 -3.3507 -2.9259 -2.9259 -1.9790 -1.9790 -0.4085 -0.4085 8.4276 8.4276 10.1211 10.1211 11.5564 11.5564 k = 0.3750 0.2165 0.6124 ( 1472 PWs) bands (ev): -14.0850 -14.0850 -3.3507 -3.3507 -2.9259 -2.9259 -1.9790 -1.9790 -0.4085 -0.4085 8.4276 8.4276 10.1211 10.1211 11.5564 11.5564 k = 0.3689 0.2130 0.6023 ( 1472 PWs) bands (ev): -14.0865 -14.0865 -3.4042 -3.4042 -2.9011 -2.9011 -1.9658 -1.9658 -0.3509 -0.3509 8.4138 8.4138 10.0692 10.0692 11.4620 11.4620 k = 0.3627 0.2094 0.5923 ( 1468 PWs) bands (ev): -14.0883 -14.0883 -3.4555 -3.4555 -2.8753 -2.8753 -1.9521 -1.9521 -0.2948 -0.2948 8.3951 8.3951 10.0178 10.0178 11.3712 11.3712 k = 0.3566 0.2059 0.5823 ( 1472 PWs) bands (ev): -14.0904 -14.0904 -3.5043 -3.5043 -2.8486 -2.8486 -1.9382 -1.9382 -0.2404 -0.2404 8.3720 8.3720 9.9672 9.9672 11.2842 11.2842 k = 0.3504 0.2023 0.5722 ( 1476 PWs) bands (ev): -14.0928 -14.0928 -3.5506 -3.5506 -2.8211 -2.8211 -1.9240 -1.9240 -0.1877 -0.1877 8.3452 8.3452 9.9174 9.9174 11.2010 11.2010 k = 0.3443 0.1988 0.5622 ( 1476 PWs) bands (ev): -14.0956 -14.0956 -3.5943 -3.5943 -2.7927 -2.7927 -1.9096 -1.9096 -0.1367 -0.1367 8.3153 8.3153 9.8687 9.8687 11.1218 11.1218 k = 0.3381 0.1952 0.5521 ( 1468 PWs) bands (ev): -14.0987 -14.0987 -3.6351 -3.6351 -2.7636 -2.7636 -1.8951 -1.8951 -0.0875 -0.0875 8.2831 8.2831 9.8214 9.8214 11.0465 11.0465 k = 0.3320 0.1917 0.5421 ( 1464 PWs) bands (ev): -14.1022 -14.1022 -3.6732 -3.6732 -2.7338 -2.7338 -1.8804 -1.8804 -0.0404 -0.0404 8.2493 8.2493 9.7756 9.7756 10.9754 10.9754 k = 0.3258 0.1881 0.5321 ( 1472 PWs) bands (ev): -14.1061 -14.1061 -3.7084 -3.7084 -2.7034 -2.7034 -1.8656 -1.8656 0.0046 0.0046 8.2145 8.2145 9.7314 9.7314 10.9084 10.9084 k = 0.3197 0.1846 0.5220 ( 1472 PWs) bands (ev): -14.1104 -14.1104 -3.7405 -3.7405 -2.6724 -2.6724 -1.8507 -1.8507 0.0475 0.0475 8.1796 8.1796 9.6891 9.6891 10.8456 10.8456 k = 0.3135 0.1810 0.5120 ( 1468 PWs) bands (ev): -14.1151 -14.1151 -3.7696 -3.7696 -2.6409 -2.6409 -1.8358 -1.8358 0.0882 0.0882 8.1451 8.1451 9.6488 9.6488 10.7871 10.7871 k = 0.3074 0.1775 0.5019 ( 1466 PWs) bands (ev): -14.1203 -14.1203 -3.7956 -3.7956 -2.6089 -2.6089 -1.8210 -1.8210 0.1265 0.1265 8.1117 8.1117 9.6107 9.6107 10.7330 10.7330 k = 0.3012 0.1739 0.4919 ( 1472 PWs) bands (ev): -14.1259 -14.1259 -3.8185 -3.8185 -2.5765 -2.5765 -1.8063 -1.8063 0.1623 0.1623 8.0799 8.0799 9.5749 9.5749 10.6834 10.6834 k = 0.2951 0.1704 0.4819 ( 1468 PWs) bands (ev): -14.1320 -14.1320 -3.8381 -3.8381 -2.5438 -2.5438 -1.7916 -1.7916 0.1955 0.1955 8.0502 8.0502 9.5415 9.5415 10.6382 10.6382 k = 0.2889 0.1668 0.4718 ( 1464 PWs) bands (ev): -14.1384 -14.1384 -3.8544 -3.8544 -2.5108 -2.5108 -1.7771 -1.7771 0.2260 0.2260 8.0231 8.0231 9.5108 9.5108 10.5976 10.5976 k = 0.2828 0.1633 0.4618 ( 1468 PWs) bands (ev): -14.1454 -14.1454 -3.8675 -3.8675 -2.4776 -2.4776 -1.7628 -1.7628 0.2537 0.2537 7.9990 7.9990 9.4827 9.4827 10.5616 10.5616 k = 0.2766 0.1597 0.4518 ( 1468 PWs) bands (ev): -14.1528 -14.1528 -3.8773 -3.8773 -2.4442 -2.4442 -1.7487 -1.7487 0.2785 0.2785 7.9783 7.9783 9.4575 9.4575 10.5302 10.5302 k = 0.2705 0.1562 0.4417 ( 1468 PWs) bands (ev): -14.1606 -14.1606 -3.8837 -3.8837 -2.4107 -2.4107 -1.7348 -1.7348 0.3003 0.3003 7.9614 7.9614 9.4352 9.4352 10.5035 10.5035 k = 0.2643 0.1526 0.4317 ( 1464 PWs) bands (ev): -14.1689 -14.1689 -3.8868 -3.8868 -2.3771 -2.3771 -1.7213 -1.7213 0.3191 0.3191 7.9485 7.9485 9.4160 9.4160 10.4816 10.4816 k = 0.2582 0.1491 0.4216 ( 1464 PWs) bands (ev): -14.1775 -14.1775 -3.8866 -3.8866 -2.3436 -2.3436 -1.7080 -1.7080 0.3347 0.3347 7.9400 7.9400 9.4000 9.4000 10.4644 10.4644 k = 0.2520 0.1455 0.4116 ( 1464 PWs) bands (ev): -14.1866 -14.1866 -3.8830 -3.8830 -2.3101 -2.3101 -1.6951 -1.6951 0.3470 0.3470 7.9359 7.9359 9.3872 9.3872 10.4520 10.4520 k = 0.2459 0.1420 0.4016 ( 1460 PWs) bands (ev): -14.1961 -14.1961 -3.8761 -3.8761 -2.2768 -2.2768 -1.6826 -1.6826 0.3561 0.3561 7.9367 7.9367 9.3777 9.3777 10.4445 10.4445 k = 0.2398 0.1384 0.3915 ( 1456 PWs) bands (ev): -14.2059 -14.2059 -3.8658 -3.8658 -2.2437 -2.2437 -1.6704 -1.6704 0.3617 0.3617 7.9422 7.9422 9.3717 9.3717 10.4417 10.4417 k = 0.2336 0.1349 0.3815 ( 1456 PWs) bands (ev): -14.2161 -14.2161 -3.8523 -3.8523 -2.2108 -2.2108 -1.6587 -1.6587 0.3640 0.3640 7.9528 7.9528 9.3692 9.3692 10.4439 10.4439 k = 0.2275 0.1313 0.3714 ( 1452 PWs) bands (ev): -14.2266 -14.2266 -3.8355 -3.8355 -2.1783 -2.1783 -1.6474 -1.6474 0.3629 0.3629 7.9685 7.9685 9.3702 9.3702 10.4510 10.4510 k = 0.2213 0.1278 0.3614 ( 1452 PWs) bands (ev): -14.2375 -14.2375 -3.8154 -3.8154 -2.1462 -2.1462 -1.6366 -1.6366 0.3583 0.3583 7.9893 7.9893 9.3749 9.3749 10.4629 10.4629 k = 0.2152 0.1242 0.3514 ( 1452 PWs) bands (ev): -14.2486 -14.2486 -3.7922 -3.7922 -2.1144 -2.1144 -1.6262 -1.6262 0.3503 0.3503 8.0153 8.0153 9.3832 9.3832 10.4797 10.4797 k = 0.2090 0.1207 0.3413 ( 1460 PWs) bands (ev): -14.2599 -14.2599 -3.7658 -3.7658 -2.0832 -2.0832 -1.6162 -1.6162 0.3388 0.3388 8.0464 8.0464 9.3952 9.3952 10.5014 10.5014 k = 0.2029 0.1171 0.3313 ( 1444 PWs) bands (ev): -14.2714 -14.2714 -3.7362 -3.7362 -2.0525 -2.0525 -1.6067 -1.6067 0.3240 0.3240 8.0827 8.0827 9.4110 9.4110 10.5281 10.5281 k = 0.1967 0.1136 0.3212 ( 1444 PWs) bands (ev): -14.2832 -14.2832 -3.7037 -3.7037 -2.0224 -2.0224 -1.5977 -1.5977 0.3057 0.3057 8.1240 8.1240 9.4306 9.4306 10.5595 10.5595 k = 0.1906 0.1100 0.3112 ( 1448 PWs) bands (ev): -14.2951 -14.2951 -3.6681 -3.6681 -1.9929 -1.9929 -1.5892 -1.5892 0.2842 0.2842 8.1703 8.1703 9.4539 9.4539 10.5959 10.5959 k = 0.1844 0.1065 0.3012 ( 1452 PWs) bands (ev): -14.3071 -14.3071 -3.6296 -3.6296 -1.9641 -1.9641 -1.5811 -1.5811 0.2593 0.2593 8.2213 8.2213 9.4810 9.4810 10.6371 10.6371 k = 0.1783 0.1029 0.2911 ( 1456 PWs) bands (ev): -14.3191 -14.3191 -3.5883 -3.5883 -1.9361 -1.9361 -1.5735 -1.5735 0.2313 0.2313 8.2771 8.2771 9.5119 9.5119 10.6831 10.6831 k = 0.1721 0.0994 0.2811 ( 1460 PWs) bands (ev): -14.3312 -14.3312 -3.5442 -3.5442 -1.9088 -1.9088 -1.5664 -1.5664 0.2001 0.2001 8.3373 8.3373 9.5465 9.5465 10.7338 10.7338 k = 0.1660 0.0958 0.2711 ( 1464 PWs) bands (ev): -14.3434 -14.3434 -3.4974 -3.4974 -1.8824 -1.8824 -1.5596 -1.5596 0.1659 0.1659 8.4018 8.4018 9.5848 9.5848 10.7893 10.7893 k = 0.1598 0.0923 0.2610 ( 1454 PWs) bands (ev): -14.3554 -14.3554 -3.4480 -3.4480 -1.8568 -1.8568 -1.5533 -1.5533 0.1288 0.1288 8.4703 8.4703 9.6268 9.6268 10.8494 10.8494 k = 0.1537 0.0887 0.2510 ( 1454 PWs) bands (ev): -14.3674 -14.3674 -3.3960 -3.3960 -1.8321 -1.8321 -1.5474 -1.5474 0.0887 0.0887 8.5426 8.5426 9.6723 9.6723 10.9142 10.9142 k = 0.1475 0.0852 0.2409 ( 1460 PWs) bands (ev): -14.3793 -14.3793 -3.3416 -3.3416 -1.8083 -1.8083 -1.5419 -1.5419 0.0459 0.0459 8.6183 8.6183 9.7214 9.7214 10.9836 10.9836 k = 0.1414 0.0816 0.2309 ( 1464 PWs) bands (ev): -14.3911 -14.3911 -3.2848 -3.2848 -1.7855 -1.7855 -1.5367 -1.5367 0.0003 0.0003 8.6972 8.6972 9.7738 9.7738 11.0574 11.0574 k = 0.1352 0.0781 0.2209 ( 1464 PWs) bands (ev): -14.4026 -14.4026 -3.2258 -3.2258 -1.7637 -1.7637 -1.5319 -1.5319 -0.0477 -0.0477 8.7788 8.7788 9.8295 9.8295 11.1356 11.1356 k = 0.1291 0.0745 0.2108 ( 1456 PWs) bands (ev): -14.4139 -14.4139 -3.1646 -3.1646 -1.7429 -1.7429 -1.5274 -1.5274 -0.0983 -0.0983 8.8628 8.8628 9.8883 9.8883 11.2181 11.2181 k = 0.1230 0.0710 0.2008 ( 1456 PWs) bands (ev): -14.4250 -14.4250 -3.1013 -3.1013 -1.7232 -1.7232 -1.5231 -1.5231 -0.1512 -0.1512 8.9487 8.9487 9.9500 9.9500 11.3049 11.3049 k = 0.1168 0.0674 0.1907 ( 1456 PWs) bands (ev): -14.4358 -14.4358 -3.0361 -3.0361 -1.7046 -1.7046 -1.5190 -1.5190 -0.2064 -0.2064 9.0360 9.0360 10.0143 10.0143 11.3957 11.3957 k = 0.1107 0.0639 0.1807 ( 1446 PWs) bands (ev): -14.4462 -14.4462 -2.9691 -2.9691 -1.6870 -1.6870 -1.5152 -1.5152 -0.2638 -0.2638 9.1242 9.1242 10.0812 10.0812 11.4852 11.4853 k = 0.1045 0.0603 0.1707 ( 1442 PWs) bands (ev): -14.4563 -14.4563 -2.9003 -2.9003 -1.6707 -1.6707 -1.5115 -1.5115 -0.3233 -0.3233 9.2126 9.2126 10.1502 10.1502 11.4424 11.4424 k = 0.0984 0.0568 0.1606 ( 1438 PWs) bands (ev): -14.4660 -14.4660 -2.8299 -2.8299 -1.6554 -1.6554 -1.5079 -1.5079 -0.3848 -0.3848 9.3006 9.3006 10.2209 10.2209 11.4019 11.4019 k = 0.0922 0.0532 0.1506 ( 1442 PWs) bands (ev): -14.4752 -14.4752 -2.7580 -2.7580 -1.6414 -1.6414 -1.5044 -1.5044 -0.4482 -0.4482 9.3874 9.3874 10.2932 10.2932 11.3637 11.3638 k = 0.0861 0.0497 0.1405 ( 1442 PWs) bands (ev): -14.4841 -14.4841 -2.6847 -2.6847 -1.6286 -1.6286 -1.5010 -1.5010 -0.5133 -0.5133 9.4723 9.4723 10.3664 10.3664 11.3280 11.3280 k = 0.0799 0.0461 0.1305 ( 1446 PWs) bands (ev): -14.4924 -14.4924 -2.6102 -2.6102 -1.6170 -1.6170 -1.4976 -1.4976 -0.5802 -0.5802 9.5544 9.5544 10.4401 10.4401 11.2947 11.2947 k = 0.0738 0.0426 0.1205 ( 1446 PWs) bands (ev): -14.5002 -14.5002 -2.5345 -2.5345 -1.6066 -1.6066 -1.4942 -1.4942 -0.6487 -0.6487 9.6329 9.6329 10.5137 10.5137 11.2638 11.2638 k = 0.0676 0.0390 0.1104 ( 1446 PWs) bands (ev): -14.5075 -14.5075 -2.4578 -2.4578 -1.5975 -1.5975 -1.4908 -1.4908 -0.7186 -0.7186 9.7068 9.7068 10.5865 10.5865 11.2353 11.2353 k = 0.0615 0.0355 0.1004 ( 1446 PWs) bands (ev): -14.5142 -14.5142 -2.3802 -2.3802 -1.5895 -1.5895 -1.4874 -1.4874 -0.7899 -0.7899 9.7752 9.7752 10.6579 10.6579 11.2092 11.2092 k = 0.0553 0.0319 0.0904 ( 1446 PWs) bands (ev): -14.5204 -14.5204 -2.3018 -2.3018 -1.5826 -1.5826 -1.4840 -1.4840 -0.8624 -0.8624 9.8375 9.8375 10.7270 10.7270 11.1856 11.1856 k = 0.0492 0.0284 0.0803 ( 1445 PWs) bands (ev): -14.5259 -14.5259 -2.2229 -2.2229 -1.5768 -1.5768 -1.4808 -1.4808 -0.9360 -0.9360 9.8928 9.8928 10.7928 10.7928 11.1645 11.1646 k = 0.0430 0.0248 0.0703 ( 1445 PWs) bands (ev): -14.5309 -14.5309 -2.1434 -2.1434 -1.5721 -1.5721 -1.4777 -1.4777 -1.0105 -1.0105 9.9408 9.9408 10.8545 10.8545 11.1458 11.1458 k = 0.0369 0.0213 0.0602 ( 1449 PWs) bands (ev): -14.5352 -14.5352 -2.0638 -2.0638 -1.5683 -1.5683 -1.4749 -1.4749 -1.0858 -1.0858 9.9813 9.9813 10.9110 10.9110 11.1282 11.1282 k = 0.0307 0.0177 0.0502 ( 1457 PWs) bands (ev): -14.5389 -14.5389 -1.9842 -1.9842 -1.5655 -1.5655 -1.4723 -1.4723 -1.1615 -1.1615 10.0143 10.0143 10.9612 10.9612 11.1122 11.1122 k = 0.0246 0.0142 0.0402 ( 1459 PWs) bands (ev): -14.5419 -14.5419 -1.9048 -1.9048 -1.5638 -1.5638 -1.4701 -1.4701 -1.2371 -1.2371 10.0402 10.0402 11.0041 11.0041 11.1006 11.1011 k = 0.0184 0.0106 0.0301 ( 1459 PWs) bands (ev): -14.5443 -14.5443 -1.8262 -1.8262 -1.5637 -1.5637 -1.4684 -1.4684 -1.3117 -1.3117 10.0595 10.0595 11.0386 11.0386 11.0929 11.0929 k = 0.0123 0.0071 0.0201 ( 1459 PWs) bands (ev): -14.5460 -14.5460 -1.7495 -1.7495 -1.5666 -1.5666 -1.4671 -1.4671 -1.3825 -1.3825 10.0728 10.0728 11.0640 11.0640 11.0880 11.0880 k = 0.0061 0.0035 0.0100 ( 1459 PWs) bands (ev): -14.5470 -14.5470 -1.6777 -1.6777 -1.5781 -1.5781 -1.4663 -1.4663 -1.4411 -1.4411 10.0805 10.0805 11.0794 11.0795 11.0852 11.0857 k = 0.0000 0.0000 0.0000 ( 1459 PWs) bands (ev): -14.5473 -14.5473 -1.6280 -1.6280 -1.6022 -1.6022 -1.4660 -1.4660 -1.4660 -1.4660 10.0831 10.0831 11.0842 11.0842 11.0843 11.0849 k = 0.0000 0.0000 0.0000 ( 1459 PWs) bands (ev): -14.5473 -14.5473 -1.6280 -1.6280 -1.6022 -1.6022 -1.4660 -1.4660 -1.4660 -1.4660 10.0831 10.0831 11.0842 11.0842 11.0842 11.0849 k = 0.0100 0.0058 0.0041 ( 1459 PWs) bands (ev): -14.5470 -14.5470 -1.6774 -1.6774 -1.5781 -1.5781 -1.4662 -1.4662 -1.4414 -1.4414 10.0805 10.0805 11.0794 11.0794 11.0853 11.0855 k = 0.0200 0.0115 0.0082 ( 1459 PWs) bands (ev): -14.5460 -14.5460 -1.7492 -1.7492 -1.5664 -1.5664 -1.4668 -1.4668 -1.3833 -1.3833 10.0728 10.0728 11.0639 11.0639 11.0886 11.0886 k = 0.0300 0.0173 0.0122 ( 1459 PWs) bands (ev): -14.5443 -14.5443 -1.8259 -1.8259 -1.5630 -1.5630 -1.4677 -1.4677 -1.3132 -1.3132 10.0595 10.0595 11.0396 11.0396 11.0938 11.0940 k = 0.0400 0.0231 0.0163 ( 1459 PWs) bands (ev): -14.5419 -14.5419 -1.9049 -1.9049 -1.5624 -1.5624 -1.4690 -1.4690 -1.2394 -1.2394 10.0397 10.0397 11.0083 11.0083 11.1009 11.1010 k = 0.0500 0.0289 0.0204 ( 1456 PWs) bands (ev): -14.5389 -14.5389 -1.9849 -1.9849 -1.5631 -1.5631 -1.4706 -1.4706 -1.1645 -1.1645 10.0126 10.0126 10.9728 10.9728 11.1096 11.1099 k = 0.0600 0.0346 0.0245 ( 1456 PWs) bands (ev): -14.5353 -14.5353 -2.0656 -2.0656 -1.5646 -1.5646 -1.4726 -1.4726 -1.0896 -1.0896 9.9770 9.9770 10.9357 10.9357 11.1195 11.1200 k = 0.0700 0.0404 0.0286 ( 1453 PWs) bands (ev): -14.5310 -14.5310 -2.1465 -2.1465 -1.5665 -1.5665 -1.4749 -1.4749 -1.0150 -1.0150 9.9319 9.9319 10.9000 10.9000 11.1301 11.1307 k = 0.0800 0.0462 0.0327 ( 1447 PWs) bands (ev): -14.5261 -14.5261 -2.2276 -2.2276 -1.5689 -1.5689 -1.4775 -1.4775 -0.9410 -0.9410 9.8765 9.8765 10.8682 10.8682 11.1408 11.1408 k = 0.0900 0.0520 0.0367 ( 1447 PWs) bands (ev): -14.5206 -14.5206 -2.3087 -2.3087 -1.5717 -1.5717 -1.4805 -1.4805 -0.8679 -0.8679 9.8107 9.8107 10.8421 10.8421 11.1508 11.1511 k = 0.1000 0.0577 0.0408 ( 1441 PWs) bands (ev): -14.5145 -14.5145 -2.3895 -2.3895 -1.5748 -1.5748 -1.4837 -1.4837 -0.7958 -0.7958 9.7347 9.7347 10.8230 10.8230 11.1592 11.1595 k = 0.1100 0.0635 0.0449 ( 1444 PWs) bands (ev): -14.5078 -14.5078 -2.4702 -2.4702 -1.5782 -1.5782 -1.4873 -1.4873 -0.7247 -0.7247 9.6494 9.6494 10.8112 10.8112 11.1649 11.1653 k = 0.1200 0.0693 0.0490 ( 1444 PWs) bands (ev): -14.5006 -14.5006 -2.5505 -2.5505 -1.5819 -1.5819 -1.4911 -1.4911 -0.6547 -0.6547 9.5561 9.5561 10.8068 10.8068 11.1666 11.1667 k = 0.1300 0.0751 0.0531 ( 1444 PWs) bands (ev): -14.4929 -14.4929 -2.6302 -2.6302 -1.5859 -1.5859 -1.4951 -1.4951 -0.5859 -0.5859 9.4562 9.4562 10.8094 10.8094 11.1630 11.1631 k = 0.1400 0.0808 0.0572 ( 1444 PWs) bands (ev): -14.4847 -14.4847 -2.7094 -2.7094 -1.5901 -1.5901 -1.4994 -1.4994 -0.5185 -0.5185 9.3510 9.3510 10.8186 10.8186 11.1531 11.1532 k = 0.1500 0.0866 0.0612 ( 1438 PWs) bands (ev): -14.4759 -14.4759 -2.7879 -2.7879 -1.5945 -1.5945 -1.5039 -1.5039 -0.4522 -0.4522 9.2419 9.2419 10.8339 10.8339 11.1358 11.1358 k = 0.1600 0.0924 0.0653 ( 1438 PWs) bands (ev): -14.4668 -14.4668 -2.8656 -2.8656 -1.5991 -1.5991 -1.5087 -1.5087 -0.3875 -0.3875 9.1299 9.1299 10.8549 10.8549 11.1108 11.1108 k = 0.1700 0.0981 0.0694 ( 1435 PWs) bands (ev): -14.4573 -14.4573 -2.9424 -2.9424 -1.6039 -1.6039 -1.5135 -1.5135 -0.3241 -0.3241 9.0161 9.0161 10.8811 10.8811 11.0780 11.0780 k = 0.1800 0.1039 0.0735 ( 1435 PWs) bands (ev): -14.4473 -14.4473 -3.0183 -3.0183 -1.6089 -1.6089 -1.5186 -1.5186 -0.2622 -0.2622 8.9014 8.9014 10.9123 10.9123 11.0381 11.0381 k = 0.1900 0.1097 0.0776 ( 1441 PWs) bands (ev): -14.4371 -14.4371 -3.0931 -3.0931 -1.6140 -1.6140 -1.5238 -1.5238 -0.2019 -0.2019 8.7864 8.7864 10.9483 10.9483 10.9920 10.9920 k = 0.2000 0.1155 0.0816 ( 1435 PWs) bands (ev): -14.4265 -14.4265 -3.1667 -3.1667 -1.6192 -1.6192 -1.5290 -1.5290 -0.1430 -0.1430 8.6717 8.6717 10.9408 10.9408 10.9412 10.9412 k = 0.2100 0.1212 0.0857 ( 1441 PWs) bands (ev): -14.4157 -14.4157 -3.2391 -3.2391 -1.6244 -1.6244 -1.5344 -1.5344 -0.0858 -0.0858 8.5579 8.5579 10.8857 10.8857 10.8861 10.8861 k = 0.2200 0.1270 0.0898 ( 1453 PWs) bands (ev): -14.4046 -14.4046 -3.3102 -3.3102 -1.6298 -1.6298 -1.5399 -1.5399 -0.0302 -0.0302 8.4454 8.4454 10.8277 10.8277 10.8281 10.8281 k = 0.2300 0.1328 0.0939 ( 1453 PWs) bands (ev): -14.3934 -14.3934 -3.3798 -3.3798 -1.6352 -1.6352 -1.5454 -1.5454 0.0238 0.0238 8.3346 8.3346 10.7678 10.7678 10.7683 10.7683 k = 0.2400 0.1386 0.0980 ( 1447 PWs) bands (ev): -14.3820 -14.3820 -3.4479 -3.4479 -1.6407 -1.6407 -1.5509 -1.5509 0.0762 0.0762 8.2257 8.2257 10.7069 10.7069 10.7074 10.7074 k = 0.2500 0.1443 0.1021 ( 1453 PWs) bands (ev): -14.3705 -14.3705 -3.5143 -3.5143 -1.6461 -1.6461 -1.5564 -1.5564 0.1268 0.1268 8.1192 8.1192 10.6457 10.6457 10.6462 10.6462 k = 0.2600 0.1501 0.1061 ( 1453 PWs) bands (ev): -14.3590 -14.3590 -3.5790 -3.5790 -1.6515 -1.6515 -1.5619 -1.5619 0.1757 0.1757 8.0152 8.0152 10.5847 10.5847 10.5852 10.5852 k = 0.2700 0.1559 0.1102 ( 1456 PWs) bands (ev): -14.3475 -14.3475 -3.6420 -3.6420 -1.6569 -1.6569 -1.5674 -1.5674 0.2229 0.2229 7.9140 7.9140 10.5244 10.5244 10.5250 10.5250 k = 0.2800 0.1617 0.1143 ( 1450 PWs) bands (ev): -14.3359 -14.3359 -3.7030 -3.7030 -1.6622 -1.6622 -1.5727 -1.5727 0.2683 0.2683 7.8158 7.8158 10.4652 10.4652 10.4658 10.4658 k = 0.2900 0.1674 0.1184 ( 1447 PWs) bands (ev): -14.3245 -14.3245 -3.7620 -3.7620 -1.6675 -1.6675 -1.5780 -1.5780 0.3120 0.3120 7.7208 7.7208 10.4075 10.4075 10.4081 10.4081 k = 0.3000 0.1732 0.1225 ( 1447 PWs) bands (ev): -14.3132 -14.3132 -3.8190 -3.8190 -1.6726 -1.6726 -1.5833 -1.5833 0.3539 0.3539 7.6291 7.6291 10.3514 10.3514 10.3521 10.3521 k = 0.3100 0.1790 0.1266 ( 1441 PWs) bands (ev): -14.3021 -14.3021 -3.8738 -3.8738 -1.6776 -1.6776 -1.5883 -1.5883 0.3939 0.3939 7.5408 7.5408 10.2973 10.2973 10.2980 10.2980 k = 0.3200 0.1848 0.1306 ( 1441 PWs) bands (ev): -14.2912 -14.2912 -3.9264 -3.9264 -1.6825 -1.6825 -1.5933 -1.5933 0.4321 0.4321 7.4563 7.4563 10.2452 10.2452 10.2459 10.2459 k = 0.3300 0.1905 0.1347 ( 1441 PWs) bands (ev): -14.2806 -14.2806 -3.9766 -3.9766 -1.6872 -1.6872 -1.5981 -1.5981 0.4684 0.4684 7.3755 7.3755 10.1954 10.1954 10.1961 10.1961 k = 0.3400 0.1963 0.1388 ( 1441 PWs) bands (ev): -14.2703 -14.2703 -4.0245 -4.0245 -1.6918 -1.6918 -1.6027 -1.6027 0.5028 0.5028 7.2986 7.2986 10.1479 10.1479 10.1487 10.1487 k = 0.3500 0.2021 0.1429 ( 1441 PWs) bands (ev): -14.2603 -14.2603 -4.0699 -4.0699 -1.6961 -1.6961 -1.6071 -1.6071 0.5353 0.5353 7.2257 7.2257 10.1030 10.1030 10.1038 10.1038 k = 0.3600 0.2078 0.1470 ( 1441 PWs) bands (ev): -14.2508 -14.2508 -4.1127 -4.1127 -1.7003 -1.7003 -1.6113 -1.6113 0.5659 0.5659 7.1569 7.1569 10.0606 10.0606 10.0614 10.0614 k = 0.3700 0.2136 0.1511 ( 1447 PWs) bands (ev): -14.2417 -14.2417 -4.1529 -4.1529 -1.7042 -1.7042 -1.6153 -1.6153 0.5945 0.5945 7.0924 7.0924 10.0209 10.0209 10.0217 10.0217 k = 0.3800 0.2194 0.1551 ( 1459 PWs) bands (ev): -14.2331 -14.2331 -4.1904 -4.1904 -1.7079 -1.7079 -1.6190 -1.6190 0.6210 0.6210 7.0323 7.0323 9.9839 9.9839 9.9848 9.9848 k = 0.3900 0.2252 0.1592 ( 1471 PWs) bands (ev): -14.2250 -14.2250 -4.2252 -4.2252 -1.7113 -1.7113 -1.6225 -1.6225 0.6455 0.6455 6.9765 6.9765 9.9496 9.9496 9.9506 9.9506 k = 0.4000 0.2309 0.1633 ( 1471 PWs) bands (ev): -14.2175 -14.2175 -4.2572 -4.2572 -1.7145 -1.7145 -1.6257 -1.6257 0.6681 0.6681 6.9254 6.9254 9.9182 9.9182 9.9192 9.9192 k = 0.4100 0.2367 0.1674 ( 1471 PWs) bands (ev): -14.2106 -14.2106 -4.2863 -4.2863 -1.7174 -1.7174 -1.6287 -1.6287 0.6886 0.6886 6.8788 6.8788 9.8897 9.8897 9.8907 9.8907 k = 0.4200 0.2425 0.1715 ( 1459 PWs) bands (ev): -14.2043 -14.2043 -4.3124 -4.3124 -1.7201 -1.7201 -1.6314 -1.6314 0.7071 0.7071 6.8369 6.8369 9.8641 9.8641 9.8651 9.8651 k = 0.4300 0.2483 0.1755 ( 1459 PWs) bands (ev): -14.1987 -14.1987 -4.3356 -4.3356 -1.7224 -1.7224 -1.6337 -1.6337 0.7234 0.7234 6.7997 6.7997 9.8415 9.8415 9.8425 9.8425 k = 0.4400 0.2540 0.1796 ( 1462 PWs) bands (ev): -14.1938 -14.1938 -4.3558 -4.3558 -1.7245 -1.7245 -1.6358 -1.6358 0.7376 0.7376 6.7674 6.7674 9.8218 9.8218 9.8228 9.8228 k = 0.4500 0.2598 0.1837 ( 1467 PWs) bands (ev): -14.1896 -14.1896 -4.3730 -4.3730 -1.7262 -1.7262 -1.6376 -1.6376 0.7496 0.7496 6.7400 6.7400 9.8051 9.8051 9.8061 9.8061 k = 0.4600 0.2656 0.1878 ( 1467 PWs) bands (ev): -14.1861 -14.1861 -4.3870 -4.3870 -1.7277 -1.7277 -1.6390 -1.6390 0.7595 0.7595 6.7175 6.7175 9.7914 9.7914 9.7925 9.7925 k = 0.4700 0.2714 0.1919 ( 1467 PWs) bands (ev): -14.1834 -14.1834 -4.3980 -4.3980 -1.7288 -1.7288 -1.6402 -1.6402 0.7672 0.7672 6.6999 6.6999 9.7808 9.7808 9.7818 9.7818 k = 0.4800 0.2771 0.1960 ( 1467 PWs) bands (ev): -14.1814 -14.1814 -4.4059 -4.4059 -1.7296 -1.7296 -1.6410 -1.6410 0.7727 0.7727 6.6873 6.6873 9.7731 9.7731 9.7742 9.7742 k = 0.4900 0.2829 0.2000 ( 1467 PWs) bands (ev): -14.1803 -14.1803 -4.4106 -4.4106 -1.7301 -1.7301 -1.6415 -1.6415 0.7760 0.7760 6.6798 6.6798 9.7686 9.7686 9.7696 9.7696 k = 0.5000 0.2887 0.2041 ( 1458 PWs) bands (ev): -14.1799 -14.1799 -4.4121 -4.4121 -1.7302 -1.7302 -1.6416 -1.6416 0.7772 0.7772 6.6773 6.6773 9.7670 9.7670 9.7681 9.7681 k = 0.5000 0.2887 0.2041 ( 1458 PWs) bands (ev): -14.1799 -14.1799 -4.4121 -4.4121 -1.7302 -1.7302 -1.6416 -1.6416 0.7772 0.7772 6.6773 6.6773 9.7670 9.7670 9.7681 9.7681 k = 0.5035 0.2787 0.2098 ( 1467 PWs) bands (ev): -14.1797 -14.1797 -4.4112 -4.4112 -1.7313 -1.7313 -1.6427 -1.6427 0.7754 0.7754 6.6805 6.6805 9.7676 9.7676 9.7697 9.7697 k = 0.5069 0.2686 0.2155 ( 1467 PWs) bands (ev): -14.1793 -14.1793 -4.4083 -4.4083 -1.7345 -1.7345 -1.6458 -1.6458 0.7702 0.7702 6.6900 6.6900 9.7682 9.7682 9.7757 9.7757 k = 0.5104 0.2586 0.2211 ( 1467 PWs) bands (ev): -14.1786 -14.1786 -4.4034 -4.4034 -1.7400 -1.7400 -1.6508 -1.6508 0.7616 0.7616 6.7058 6.7058 9.7690 9.7690 9.7858 9.7858 k = 0.5139 0.2486 0.2268 ( 1467 PWs) bands (ev): -14.1775 -14.1775 -4.3967 -4.3967 -1.7480 -1.7480 -1.6573 -1.6573 0.7497 0.7497 6.7279 6.7279 9.7701 9.7701 9.7999 9.7999 k = 0.5174 0.2386 0.2325 ( 1467 PWs) bands (ev): -14.1762 -14.1762 -4.3880 -4.3880 -1.7590 -1.7590 -1.6651 -1.6651 0.7345 0.7345 6.7559 6.7559 9.7712 9.7712 9.8180 9.8180 k = 0.5208 0.2285 0.2381 ( 1463 PWs) bands (ev): -14.1747 -14.1747 -4.3773 -4.3773 -1.7730 -1.7730 -1.6735 -1.6735 0.7163 0.7163 6.7899 6.7899 9.7724 9.7724 9.8399 9.8399 k = 0.5243 0.2185 0.2438 ( 1463 PWs) bands (ev): -14.1728 -14.1728 -4.3648 -4.3648 -1.7904 -1.7904 -1.6825 -1.6825 0.6951 0.6951 6.8295 6.8295 9.7735 9.7735 9.8658 9.8658 k = 0.5278 0.2085 0.2495 ( 1459 PWs) bands (ev): -14.1707 -14.1707 -4.3504 -4.3504 -1.8113 -1.8113 -1.6917 -1.6917 0.6711 0.6711 6.8745 6.8745 9.7743 9.7743 9.8954 9.8954 k = 0.5312 0.1985 0.2552 ( 1458 PWs) bands (ev): -14.1684 -14.1684 -4.3340 -4.3340 -1.8356 -1.8356 -1.7009 -1.7009 0.6444 0.6444 6.9246 6.9246 9.7748 9.7748 9.9286 9.9286 k = 0.5347 0.1884 0.2608 ( 1460 PWs) bands (ev): -14.1658 -14.1658 -4.3158 -4.3158 -1.8630 -1.8630 -1.7103 -1.7103 0.6153 0.6153 6.9795 6.9795 9.7748 9.7748 9.9655 9.9655 k = 0.5382 0.1784 0.2665 ( 1462 PWs) bands (ev): -14.1631 -14.1631 -4.2958 -4.2958 -1.8935 -1.8935 -1.7199 -1.7199 0.5840 0.5840 7.0389 7.0389 9.7742 9.7742 10.0059 10.0059 k = 0.5417 0.1684 0.2722 ( 1460 PWs) bands (ev): -14.1601 -14.1601 -4.2739 -4.2739 -1.9267 -1.9267 -1.7296 -1.7296 0.5506 0.5506 7.1024 7.1024 9.7731 9.7731 10.0496 10.0496 k = 0.5451 0.1584 0.2778 ( 1464 PWs) bands (ev): -14.1569 -14.1569 -4.2502 -4.2502 -1.9625 -1.9625 -1.7396 -1.7396 0.5154 0.5154 7.1696 7.1696 9.7714 9.7714 10.0965 10.0965 k = 0.5486 0.1483 0.2835 ( 1466 PWs) bands (ev): -14.1536 -14.1536 -4.2246 -4.2246 -2.0005 -2.0005 -1.7497 -1.7497 0.4785 0.4785 7.2400 7.2400 9.7692 9.7692 10.1465 10.1465 k = 0.5521 0.1383 0.2892 ( 1468 PWs) bands (ev): -14.1501 -14.1501 -4.1974 -4.1974 -2.0406 -2.0406 -1.7601 -1.7601 0.4403 0.4403 7.3132 7.3132 9.7666 9.7666 10.1994 10.1994 k = 0.5556 0.1283 0.2948 ( 1469 PWs) bands (ev): -14.1465 -14.1465 -4.1683 -4.1683 -2.0824 -2.0824 -1.7708 -1.7708 0.4007 0.4007 7.3887 7.3887 9.7638 9.7638 10.2550 10.2550 k = 0.5590 0.1183 0.3005 ( 1469 PWs) bands (ev): -14.1428 -14.1428 -4.1376 -4.1376 -2.1258 -2.1258 -1.7816 -1.7816 0.3602 0.3602 7.4660 7.4660 9.7609 9.7609 10.3132 10.3132 k = 0.5625 0.1083 0.3062 ( 1465 PWs) bands (ev): -14.1389 -14.1389 -4.1051 -4.1051 -2.1706 -2.1706 -1.7926 -1.7926 0.3188 0.3188 7.5444 7.5444 9.7583 9.7583 10.3737 10.3737 k = 0.5660 0.0982 0.3119 ( 1467 PWs) bands (ev): -14.1351 -14.1351 -4.0711 -4.0711 -2.2165 -2.2165 -1.8038 -1.8038 0.2767 0.2767 7.6234 7.6234 9.7564 9.7564 10.4363 10.4363 k = 0.5694 0.0882 0.3175 ( 1467 PWs) bands (ev): -14.1312 -14.1312 -4.0354 -4.0354 -2.2633 -2.2633 -1.8152 -1.8152 0.2341 0.2341 7.7021 7.7021 9.7556 9.7556 10.5008 10.5008 k = 0.5729 0.0782 0.3232 ( 1470 PWs) bands (ev): -14.1273 -14.1273 -3.9982 -3.9982 -2.3109 -2.3109 -1.8266 -1.8266 0.1911 0.1911 7.7800 7.7800 9.7563 9.7563 10.5670 10.5670 k = 0.5764 0.0682 0.3289 ( 1465 PWs) bands (ev): -14.1234 -14.1234 -3.9595 -3.9595 -2.3589 -2.3589 -1.8380 -1.8380 0.1480 0.1480 7.8563 7.8563 9.7591 9.7591 10.6345 10.6345 k = 0.5799 0.0581 0.3345 ( 1463 PWs) bands (ev): -14.1195 -14.1195 -3.9194 -3.9194 -2.4071 -2.4071 -1.8495 -1.8495 0.1048 0.1048 7.9300 7.9300 9.7644 9.7644 10.7031 10.7031 k = 0.5833 0.0481 0.3402 ( 1463 PWs) bands (ev): -14.1157 -14.1157 -3.8780 -3.8780 -2.4555 -2.4555 -1.8609 -1.8609 0.0616 0.0616 8.0005 8.0005 9.7730 9.7730 10.7725 10.7725 k = 0.5868 0.0381 0.3459 ( 1465 PWs) bands (ev): -14.1120 -14.1120 -3.8352 -3.8352 -2.5036 -2.5036 -1.8722 -1.8722 0.0187 0.0187 8.0669 8.0669 9.7851 9.7851 10.8424 10.8424 k = 0.5903 0.0281 0.3515 ( 1465 PWs) bands (ev): -14.1084 -14.1084 -3.7914 -3.7914 -2.5514 -2.5514 -1.8834 -1.8834 -0.0239 -0.0239 8.1285 8.1285 9.8013 9.8013 10.9125 10.9125 k = 0.5938 0.0180 0.3572 ( 1464 PWs) bands (ev): -14.1050 -14.1050 -3.7465 -3.7465 -2.5985 -2.5985 -1.8944 -1.8944 -0.0660 -0.0660 8.1846 8.1846 9.8217 9.8217 10.9825 10.9825 k = 0.5972 0.0080 0.3629 ( 1460 PWs) bands (ev): -14.1018 -14.1018 -3.7007 -3.7007 -2.6447 -2.6447 -1.9052 -1.9052 -0.1076 -0.1076 8.2347 8.2347 9.8464 9.8464 11.0520 11.0520 k = 0.6007-0.0020 0.3686 ( 1464 PWs) bands (ev): -14.0987 -14.0987 -3.6542 -3.6542 -2.6898 -2.6898 -1.9157 -1.9157 -0.1486 -0.1486 8.2786 8.2786 9.8752 9.8752 11.1208 11.1208 k = 0.6042-0.0120 0.3742 ( 1462 PWs) bands (ev): -14.0959 -14.0959 -3.6074 -3.6074 -2.7333 -2.7333 -1.9260 -1.9260 -0.1887 -0.1887 8.3161 8.3161 9.9077 9.9077 11.1885 11.1885 k = 0.6076-0.0221 0.3799 ( 1464 PWs) bands (ev): -14.0933 -14.0933 -3.5604 -3.5604 -2.7749 -2.7749 -1.9359 -1.9359 -0.2280 -0.2280 8.3474 8.3474 9.9429 9.9429 11.2547 11.2547 k = 0.6111-0.0321 0.3856 ( 1464 PWs) bands (ev): -14.0910 -14.0910 -3.5139 -3.5139 -2.8140 -2.8140 -1.9454 -1.9454 -0.2664 -0.2664 8.3729 8.3729 9.9800 9.9800 11.3194 11.3194 k = 0.6146-0.0421 0.3912 ( 1466 PWs) bands (ev): -14.0890 -14.0890 -3.4684 -3.4684 -2.8499 -2.8499 -1.9545 -1.9545 -0.3037 -0.3037 8.3931 8.3931 10.0177 10.0177 11.3821 11.3821 k = 0.6181-0.0521 0.3969 ( 1474 PWs) bands (ev): -14.0873 -14.0873 -3.4250 -3.4250 -2.8816 -2.8816 -1.9632 -1.9632 -0.3399 -0.3399 8.4085 8.4085 10.0547 10.0547 11.4426 11.4426 k = 0.6215-0.0621 0.4026 ( 1472 PWs) bands (ev): -14.0860 -14.0860 -3.3851 -3.3851 -2.9076 -2.9076 -1.9714 -1.9714 -0.3749 -0.3749 8.4197 8.4197 10.0896 10.0896 11.5007 11.5007 k = 0.6250-0.0722 0.4082 ( 1472 PWs) bands (ev): -14.0850 -14.0850 -3.3507 -3.3507 -2.9259 -2.9259 -1.9790 -1.9790 -0.4085 -0.4085 8.4276 8.4276 10.1211 10.1211 11.5564 11.5564 k = 0.6250-0.0722 0.4082 ( 1472 PWs) bands (ev): -14.0850 -14.0850 -3.3507 -3.3507 -2.9259 -2.9259 -1.9790 -1.9790 -0.4085 -0.4085 8.4276 8.4276 10.1211 10.1211 11.5564 11.5564 k = 0.6190-0.0687 0.4180 ( 1472 PWs) bands (ev): -14.0850 -14.0850 -3.3500 -3.3500 -2.9254 -2.9254 -1.9822 -1.9822 -0.4069 -0.4069 8.4306 8.4306 10.1190 10.1190 11.5375 11.5375 k = 0.6131-0.0653 0.4277 ( 1470 PWs) bands (ev): -14.0848 -14.0848 -3.3478 -3.3478 -2.9238 -2.9238 -1.9916 -1.9916 -0.4020 -0.4020 8.4397 8.4397 10.1129 10.1129 11.4864 11.4864 k = 0.6071-0.0619 0.4374 ( 1468 PWs) bands (ev): -14.0846 -14.0846 -3.3441 -3.3441 -2.9211 -2.9211 -2.0069 -2.0069 -0.3942 -0.3942 8.4547 8.4547 10.1028 10.1028 11.4144 11.4144 k = 0.6012-0.0584 0.4471 ( 1468 PWs) bands (ev): -14.0842 -14.0842 -3.3390 -3.3390 -2.9174 -2.9174 -2.0280 -2.0280 -0.3836 -0.3836 8.4756 8.4756 10.0887 10.0887 11.3307 11.3307 k = 0.5952-0.0550 0.4568 ( 1469 PWs) bands (ev): -14.0838 -14.0838 -3.3325 -3.3325 -2.9127 -2.9127 -2.0542 -2.0542 -0.3708 -0.3708 8.5024 8.5024 10.0709 10.0709 11.2415 11.2415 k = 0.5893-0.0515 0.4666 ( 1467 PWs) bands (ev): -14.0833 -14.0833 -3.3245 -3.3245 -2.9068 -2.9068 -2.0851 -2.0851 -0.3561 -0.3561 8.5348 8.5348 10.0493 10.0493 11.1503 11.1503 k = 0.5833-0.0481 0.4763 ( 1467 PWs) bands (ev): -14.0827 -14.0827 -3.3152 -3.3152 -2.9000 -2.9000 -2.1202 -2.1202 -0.3400 -0.3400 8.5728 8.5728 10.0243 10.0243 11.0591 11.0591 k = 0.5774-0.0447 0.4860 ( 1465 PWs) bands (ev): -14.0821 -14.0821 -3.3046 -3.3046 -2.8922 -2.8922 -2.1587 -2.1587 -0.3231 -0.3231 8.6161 8.6161 9.9959 9.9959 10.9693 10.9693 k = 0.5714-0.0412 0.4957 ( 1461 PWs) bands (ev): -14.0814 -14.0814 -3.2928 -3.2928 -2.8833 -2.8833 -2.2002 -2.2002 -0.3057 -0.3057 8.6645 8.6645 9.9645 9.9645 10.8820 10.8820 k = 0.5655-0.0378 0.5055 ( 1461 PWs) bands (ev): -14.0807 -14.0807 -3.2798 -3.2798 -2.8735 -2.8735 -2.2441 -2.2441 -0.2884 -0.2884 8.7177 8.7177 9.9302 9.9302 10.7977 10.7977 k = 0.5595-0.0344 0.5152 ( 1461 PWs) bands (ev): -14.0799 -14.0799 -3.2657 -3.2657 -2.8628 -2.8628 -2.2897 -2.2897 -0.2715 -0.2715 8.7753 8.7753 9.8933 9.8933 10.7170 10.7170 k = 0.5536-0.0309 0.5249 ( 1462 PWs) bands (ev): -14.0791 -14.0791 -3.2507 -3.2507 -2.8511 -2.8511 -2.3364 -2.3364 -0.2553 -0.2553 8.8370 8.8370 9.8541 9.8541 10.6403 10.6403 k = 0.5476-0.0275 0.5346 ( 1460 PWs) bands (ev): -14.0784 -14.0784 -3.2350 -3.2350 -2.8386 -2.8386 -2.3838 -2.3838 -0.2401 -0.2401 8.9023 8.9023 9.8127 9.8127 10.5682 10.5682 k = 0.5417-0.0241 0.5443 ( 1456 PWs) bands (ev): -14.0776 -14.0776 -3.2187 -3.2187 -2.8253 -2.8253 -2.4311 -2.4311 -0.2262 -0.2262 8.9704 8.9704 9.7695 9.7695 10.5011 10.5011 k = 0.5357-0.0206 0.5541 ( 1457 PWs) bands (ev): -14.0769 -14.0769 -3.2022 -3.2022 -2.8112 -2.8112 -2.4778 -2.4778 -0.2139 -0.2139 9.0408 9.0408 9.7247 9.7247 10.4395 10.4395 k = 0.5298-0.0172 0.5638 ( 1459 PWs) bands (ev): -14.0763 -14.0763 -3.1858 -3.1858 -2.7965 -2.7965 -2.5229 -2.5229 -0.2032 -0.2032 9.1123 9.1123 9.6787 9.6787 10.3840 10.3840 k = 0.5238-0.0137 0.5735 ( 1457 PWs) bands (ev): -14.0757 -14.0757 -3.1702 -3.1702 -2.7815 -2.7815 -2.5655 -2.5655 -0.1944 -0.1944 9.1839 9.1839 9.6315 9.6315 10.3355 10.3355 k = 0.5179-0.0103 0.5832 ( 1456 PWs) bands (ev): -14.0752 -14.0752 -3.1560 -3.1560 -2.7664 -2.7664 -2.6043 -2.6043 -0.1874 -0.1874 9.2541 9.2541 9.5837 9.5837 10.2951 10.2951 k = 0.5119-0.0069 0.5929 ( 1448 PWs) bands (ev): -14.0748 -14.0748 -3.1442 -3.1442 -2.7524 -2.7524 -2.6371 -2.6371 -0.1824 -0.1824 9.3208 9.3208 9.5354 9.5354 10.2641 10.2641 k = 0.5060-0.0034 0.6027 ( 1448 PWs) bands (ev): -14.0746 -14.0746 -3.1362 -3.1362 -2.7416 -2.7416 -2.6602 -2.6602 -0.1794 -0.1794 9.3816 9.3816 9.4873 9.4873 10.2442 10.2442 k = 0.5000-0.0000 0.6124 ( 1448 PWs) bands (ev): -14.0745 -14.0745 -3.1332 -3.1332 -2.7377 -2.7377 -2.6685 -2.6685 -0.1784 -0.1784 9.4241 9.4241 9.4495 9.4495 10.2371 10.2372 k = 0.5000-0.0000 0.6124 ( 1448 PWs) bands (ev): -14.0745 -14.0745 -3.1332 -3.1332 -2.7377 -2.7377 -2.6685 -2.6685 -0.1784 -0.1784 9.4241 9.4241 9.4495 9.4495 10.2372 10.2372 k = 0.5000 0.0070 0.6024 ( 1448 PWs) bands (ev): -14.0747 -14.0747 -3.1412 -3.1412 -2.7332 -2.7332 -2.6637 -2.6637 -0.1774 -0.1774 9.4174 9.4174 9.4455 9.4455 10.2467 10.2467 k = 0.5000 0.0141 0.5925 ( 1454 PWs) bands (ev): -14.0751 -14.0751 -3.1637 -3.1637 -2.7222 -2.7222 -2.6486 -2.6486 -0.1746 -0.1746 9.3896 9.3896 9.4433 9.4433 10.2735 10.2735 k = 0.5000 0.0211 0.5825 ( 1458 PWs) bands (ev): -14.0759 -14.0759 -3.1970 -3.1970 -2.7090 -2.7090 -2.6225 -2.6225 -0.1699 -0.1699 9.3411 9.3411 9.4460 9.4460 10.3135 10.3135 k = 0.5000 0.0282 0.5725 ( 1458 PWs) bands (ev): -14.0770 -14.0770 -3.2375 -3.2375 -2.6955 -2.6955 -2.5871 -2.5871 -0.1633 -0.1633 9.2786 9.2786 9.4514 9.4514 10.3620 10.3620 k = 0.5000 0.0352 0.5626 ( 1460 PWs) bands (ev): -14.0784 -14.0784 -3.2825 -3.2825 -2.6812 -2.6812 -2.5456 -2.5456 -0.1548 -0.1548 9.2065 9.2065 9.4587 9.4587 10.4148 10.4148 k = 0.5000 0.0422 0.5526 ( 1458 PWs) bands (ev): -14.0801 -14.0801 -3.3304 -3.3304 -2.6655 -2.6655 -2.5006 -2.5006 -0.1442 -0.1442 9.1276 9.1276 9.4678 9.4678 10.4688 10.4688 k = 0.5000 0.0493 0.5427 ( 1458 PWs) bands (ev): -14.0821 -14.0821 -3.3798 -3.3798 -2.6480 -2.6480 -2.4537 -2.4537 -0.1317 -0.1317 9.0439 9.0439 9.4783 9.4783 10.5213 10.5213 k = 0.5000 0.0563 0.5327 ( 1458 PWs) bands (ev): -14.0843 -14.0843 -3.4301 -3.4301 -2.6286 -2.6286 -2.4060 -2.4060 -0.1172 -0.1172 8.9568 8.9568 9.4902 9.4902 10.5702 10.5702 k = 0.5000 0.0634 0.5228 ( 1464 PWs) bands (ev): -14.0868 -14.0868 -3.4807 -3.4807 -2.6071 -2.6071 -2.3582 -2.3582 -0.1006 -0.1006 8.8673 8.8673 9.5034 9.5034 10.6138 10.6138 k = 0.5000 0.0704 0.5128 ( 1468 PWs) bands (ev): -14.0896 -14.0896 -3.5311 -3.5311 -2.5836 -2.5836 -2.3110 -2.3110 -0.0820 -0.0820 8.7761 8.7761 9.5177 9.5177 10.6505 10.6505 k = 0.5000 0.0774 0.5028 ( 1466 PWs) bands (ev): -14.0925 -14.0925 -3.5811 -3.5811 -2.5581 -2.5581 -2.2647 -2.2647 -0.0614 -0.0614 8.6836 8.6836 9.5330 9.5330 10.6792 10.6792 k = 0.5000 0.0845 0.4929 ( 1466 PWs) bands (ev): -14.0957 -14.0957 -3.6306 -3.6306 -2.5307 -2.5307 -2.2197 -2.2197 -0.0386 -0.0386 8.5903 8.5903 9.5490 9.5490 10.6988 10.6988 k = 0.5000 0.0915 0.4829 ( 1462 PWs) bands (ev): -14.0990 -14.0990 -3.6791 -3.6791 -2.5015 -2.5015 -2.1761 -2.1761 -0.0139 -0.0139 8.4964 8.4964 9.5657 9.5657 10.7087 10.7087 k = 0.5000 0.0986 0.4730 ( 1462 PWs) bands (ev): -14.1026 -14.1026 -3.7268 -3.7268 -2.4706 -2.4706 -2.1343 -2.1343 0.0128 0.0128 8.4023 8.4023 9.5828 9.5828 10.7087 10.7087 k = 0.5000 0.1056 0.4630 ( 1460 PWs) bands (ev): -14.1062 -14.1062 -3.7734 -3.7734 -2.4381 -2.4381 -2.0942 -2.0942 0.0414 0.0414 8.3082 8.3082 9.6001 9.6001 10.6988 10.6988 k = 0.5000 0.1127 0.4531 ( 1460 PWs) bands (ev): -14.1100 -14.1100 -3.8187 -3.8187 -2.4043 -2.4043 -2.0561 -2.0561 0.0719 0.0719 8.2142 8.2142 9.6175 9.6175 10.6796 10.6796 k = 0.5000 0.1197 0.4431 ( 1460 PWs) bands (ev): -14.1139 -14.1139 -3.8628 -3.8628 -2.3691 -2.3691 -2.0201 -2.0201 0.1040 0.1040 8.1207 8.1207 9.6347 9.6347 10.6518 10.6518 k = 0.5000 0.1267 0.4331 ( 1460 PWs) bands (ev): -14.1178 -14.1178 -3.9056 -3.9056 -2.3329 -2.3329 -1.9862 -1.9862 0.1377 0.1377 8.0277 8.0277 9.6515 9.6515 10.6164 10.6164 k = 0.5000 0.1338 0.4232 ( 1460 PWs) bands (ev): -14.1218 -14.1218 -3.9469 -3.9469 -2.2958 -2.2958 -1.9543 -1.9543 0.1727 0.1727 7.9356 7.9356 9.6678 9.6678 10.5748 10.5748 k = 0.5000 0.1408 0.4132 ( 1454 PWs) bands (ev): -14.1258 -14.1258 -3.9867 -3.9867 -2.2580 -2.2580 -1.9246 -1.9246 0.2090 0.2090 7.8444 7.8444 9.6833 9.6833 10.5282 10.5282 k = 0.5000 0.1479 0.4033 ( 1456 PWs) bands (ev): -14.1299 -14.1299 -4.0249 -4.0249 -2.2197 -2.2197 -1.8970 -1.8970 0.2462 0.2462 7.7546 7.7546 9.6979 9.6979 10.4777 10.4777 k = 0.5000 0.1549 0.3933 ( 1464 PWs) bands (ev): -14.1339 -14.1339 -4.0616 -4.0616 -2.1811 -2.1811 -1.8714 -1.8714 0.2841 0.2841 7.6662 7.6662 9.7114 9.7114 10.4247 10.4247 k = 0.5000 0.1619 0.3834 ( 1464 PWs) bands (ev): -14.1379 -14.1379 -4.0966 -4.0966 -2.1424 -2.1424 -1.8477 -1.8477 0.3225 0.3225 7.5797 7.5797 9.7236 9.7236 10.3702 10.3702 k = 0.5000 0.1690 0.3734 ( 1464 PWs) bands (ev): -14.1418 -14.1418 -4.1300 -4.1300 -2.1040 -2.1040 -1.8259 -1.8259 0.3610 0.3610 7.4952 7.4952 9.7346 9.7346 10.3151 10.3151 k = 0.5000 0.1760 0.3634 ( 1464 PWs) bands (ev): -14.1456 -14.1456 -4.1616 -4.1616 -2.0660 -2.0660 -1.8059 -1.8059 0.3995 0.3995 7.4131 7.4131 9.7441 9.7441 10.2603 10.2603 k = 0.5000 0.1831 0.3535 ( 1464 PWs) bands (ev): -14.1493 -14.1493 -4.1914 -4.1914 -2.0287 -2.0287 -1.7875 -1.7875 0.4376 0.4376 7.3336 7.3336 9.7523 9.7523 10.2065 10.2065 k = 0.5000 0.1901 0.3435 ( 1464 PWs) bands (ev): -14.1529 -14.1529 -4.2194 -4.2194 -1.9924 -1.9924 -1.7707 -1.7707 0.4750 0.4750 7.2571 7.2571 9.7590 9.7590 10.1544 10.1544 k = 0.5000 0.1971 0.3336 ( 1464 PWs) bands (ev): -14.1563 -14.1563 -4.2457 -4.2457 -1.9574 -1.9574 -1.7553 -1.7553 0.5113 0.5113 7.1840 7.1840 9.7643 9.7643 10.1044 10.1044 k = 0.5000 0.2042 0.3236 ( 1464 PWs) bands (ev): -14.1596 -14.1596 -4.2700 -4.2700 -1.9240 -1.9240 -1.7412 -1.7412 0.5464 0.5464 7.1145 7.1145 9.7683 9.7683 10.0570 10.0570 k = 0.5000 0.2112 0.3137 ( 1460 PWs) bands (ev): -14.1626 -14.1626 -4.2925 -4.2925 -1.8925 -1.8925 -1.7282 -1.7282 0.5800 0.5800 7.0490 7.0490 9.7711 9.7711 10.0125 10.0125 k = 0.5000 0.2183 0.3037 ( 1456 PWs) bands (ev): -14.1655 -14.1655 -4.3131 -4.3131 -1.8631 -1.8631 -1.7161 -1.7161 0.6117 0.6117 6.9879 6.9879 9.7728 9.7728 9.9712 9.9712 k = 0.5000 0.2253 0.2937 ( 1462 PWs) bands (ev): -14.1681 -14.1681 -4.3319 -4.3319 -1.8364 -1.8364 -1.7048 -1.7048 0.6412 0.6412 6.9314 6.9314 9.7736 9.7736 9.9334 9.9334 k = 0.5000 0.2323 0.2838 ( 1464 PWs) bands (ev): -14.1705 -14.1705 -4.3486 -4.3486 -1.8124 -1.8124 -1.6942 -1.6942 0.6684 0.6684 6.8799 6.8799 9.7737 9.7737 9.8991 9.8991 k = 0.5000 0.2394 0.2738 ( 1464 PWs) bands (ev): -14.1726 -14.1726 -4.3635 -4.3635 -1.7916 -1.7916 -1.6842 -1.6842 0.6929 0.6929 6.8337 6.8337 9.7732 9.7732 9.8686 9.8686 k = 0.5000 0.2464 0.2639 ( 1460 PWs) bands (ev): -14.1745 -14.1745 -4.3764 -4.3764 -1.7740 -1.7740 -1.6746 -1.6746 0.7147 0.7147 6.7930 6.7930 9.7723 9.7723 9.8420 9.8420 k = 0.5000 0.2535 0.2539 ( 1466 PWs) bands (ev): -14.1761 -14.1761 -4.3873 -4.3873 -1.7597 -1.7597 -1.6657 -1.6657 0.7334 0.7334 6.7581 6.7581 9.7712 9.7712 9.8194 9.8194 k = 0.5000 0.2605 0.2440 ( 1466 PWs) bands (ev): -14.1775 -14.1775 -4.3962 -4.3962 -1.7485 -1.7485 -1.6578 -1.6578 0.7489 0.7489 6.7293 6.7293 9.7701 9.7701 9.8008 9.8008 k = 0.5000 0.2676 0.2340 ( 1466 PWs) bands (ev): -14.1785 -14.1785 -4.4032 -4.4032 -1.7403 -1.7403 -1.6510 -1.6510 0.7612 0.7612 6.7066 6.7066 9.7691 9.7691 9.7863 9.7863 k = 0.5000 0.2746 0.2240 ( 1466 PWs) bands (ev): -14.1793 -14.1793 -4.4082 -4.4082 -1.7346 -1.7346 -1.6459 -1.6459 0.7700 0.7700 6.6904 6.6904 9.7682 9.7682 9.7759 9.7759 k = 0.5000 0.2816 0.2141 ( 1466 PWs) bands (ev): -14.1797 -14.1797 -4.4112 -4.4112 -1.7313 -1.7313 -1.6427 -1.6427 0.7753 0.7753 6.6805 6.6805 9.7676 9.7676 9.7698 9.7698 k = 0.5000 0.2887 0.2041 ( 1458 PWs) bands (ev): -14.1799 -14.1799 -4.4121 -4.4121 -1.7302 -1.7302 -1.6416 -1.6416 0.7772 0.7772 6.6773 6.6773 9.7670 9.7670 9.7681 9.7681 k = 0.5000 0.2887 0.2041 ( 1458 PWs) bands (ev): -14.1799 -14.1799 -4.4121 -4.4121 -1.7302 -1.7302 -1.6416 -1.6416 0.7772 0.7772 6.6773 6.6773 9.7670 9.7670 9.7681 9.7681 k = 0.4965 0.2867 0.2155 ( 1467 PWs) bands (ev): -14.1797 -14.1797 -4.4112 -4.4112 -1.7313 -1.7313 -1.6427 -1.6427 0.7754 0.7754 6.6805 6.6805 9.7676 9.7676 9.7697 9.7697 k = 0.4931 0.2847 0.2268 ( 1467 PWs) bands (ev): -14.1793 -14.1793 -4.4083 -4.4083 -1.7345 -1.7345 -1.6458 -1.6458 0.7702 0.7702 6.6900 6.6900 9.7682 9.7682 9.7757 9.7757 k = 0.4896 0.2827 0.2381 ( 1467 PWs) bands (ev): -14.1786 -14.1786 -4.4034 -4.4034 -1.7400 -1.7400 -1.6508 -1.6508 0.7616 0.7616 6.7058 6.7058 9.7690 9.7690 9.7858 9.7858 k = 0.4861 0.2807 0.2495 ( 1467 PWs) bands (ev): -14.1775 -14.1775 -4.3967 -4.3967 -1.7480 -1.7480 -1.6573 -1.6573 0.7497 0.7497 6.7279 6.7279 9.7701 9.7701 9.7999 9.7999 k = 0.4826 0.2787 0.2608 ( 1467 PWs) bands (ev): -14.1762 -14.1762 -4.3880 -4.3880 -1.7590 -1.7590 -1.6651 -1.6651 0.7345 0.7345 6.7559 6.7559 9.7712 9.7712 9.8180 9.8180 k = 0.4792 0.2766 0.2722 ( 1463 PWs) bands (ev): -14.1747 -14.1747 -4.3773 -4.3773 -1.7730 -1.7730 -1.6736 -1.6736 0.7163 0.7163 6.7899 6.7899 9.7724 9.7724 9.8399 9.8399 k = 0.4757 0.2746 0.2835 ( 1463 PWs) bands (ev): -14.1728 -14.1728 -4.3648 -4.3648 -1.7904 -1.7904 -1.6825 -1.6825 0.6951 0.6951 6.8295 6.8295 9.7735 9.7735 9.8658 9.8658 k = 0.4722 0.2726 0.2948 ( 1459 PWs) bands (ev): -14.1707 -14.1707 -4.3504 -4.3504 -1.8113 -1.8113 -1.6917 -1.6917 0.6711 0.6711 6.8745 6.8745 9.7743 9.7743 9.8954 9.8954 k = 0.4688 0.2706 0.3062 ( 1458 PWs) bands (ev): -14.1684 -14.1684 -4.3340 -4.3340 -1.8356 -1.8356 -1.7009 -1.7009 0.6444 0.6444 6.9246 6.9246 9.7748 9.7748 9.9286 9.9286 k = 0.4653 0.2686 0.3175 ( 1460 PWs) bands (ev): -14.1658 -14.1658 -4.3158 -4.3158 -1.8630 -1.8630 -1.7103 -1.7103 0.6153 0.6153 6.9795 6.9795 9.7748 9.7748 9.9655 9.9655 k = 0.4618 0.2666 0.3289 ( 1462 PWs) bands (ev): -14.1631 -14.1631 -4.2958 -4.2958 -1.8935 -1.8935 -1.7199 -1.7199 0.5840 0.5840 7.0389 7.0389 9.7742 9.7742 10.0059 10.0059 k = 0.4583 0.2646 0.3402 ( 1460 PWs) bands (ev): -14.1601 -14.1601 -4.2739 -4.2739 -1.9267 -1.9267 -1.7296 -1.7296 0.5506 0.5506 7.1024 7.1024 9.7731 9.7731 10.0496 10.0496 k = 0.4549 0.2626 0.3515 ( 1464 PWs) bands (ev): -14.1569 -14.1569 -4.2502 -4.2502 -1.9625 -1.9625 -1.7396 -1.7396 0.5154 0.5154 7.1696 7.1696 9.7714 9.7714 10.0965 10.0965 k = 0.4514 0.2606 0.3629 ( 1466 PWs) bands (ev): -14.1536 -14.1536 -4.2246 -4.2246 -2.0005 -2.0005 -1.7497 -1.7497 0.4785 0.4785 7.2400 7.2400 9.7692 9.7692 10.1465 10.1465 k = 0.4479 0.2586 0.3742 ( 1468 PWs) bands (ev): -14.1501 -14.1501 -4.1974 -4.1974 -2.0406 -2.0406 -1.7601 -1.7601 0.4403 0.4403 7.3132 7.3132 9.7666 9.7666 10.1994 10.1994 k = 0.4444 0.2566 0.3856 ( 1469 PWs) bands (ev): -14.1465 -14.1465 -4.1683 -4.1683 -2.0824 -2.0824 -1.7708 -1.7708 0.4007 0.4007 7.3887 7.3888 9.7638 9.7638 10.2550 10.2550 k = 0.4410 0.2546 0.3969 ( 1469 PWs) bands (ev): -14.1428 -14.1428 -4.1376 -4.1376 -2.1258 -2.1258 -1.7816 -1.7816 0.3602 0.3602 7.4660 7.4660 9.7609 9.7609 10.3132 10.3132 k = 0.4375 0.2526 0.4082 ( 1465 PWs) bands (ev): -14.1389 -14.1389 -4.1051 -4.1051 -2.1706 -2.1706 -1.7926 -1.7926 0.3188 0.3188 7.5444 7.5444 9.7583 9.7583 10.3737 10.3737 k = 0.4340 0.2506 0.4196 ( 1467 PWs) bands (ev): -14.1351 -14.1351 -4.0711 -4.0711 -2.2165 -2.2165 -1.8038 -1.8038 0.2767 0.2767 7.6234 7.6234 9.7564 9.7564 10.4363 10.4363 k = 0.4306 0.2486 0.4309 ( 1467 PWs) bands (ev): -14.1312 -14.1312 -4.0354 -4.0354 -2.2633 -2.2633 -1.8152 -1.8152 0.2341 0.2341 7.7021 7.7021 9.7556 9.7556 10.5008 10.5008 k = 0.4271 0.2466 0.4423 ( 1470 PWs) bands (ev): -14.1273 -14.1273 -3.9982 -3.9982 -2.3109 -2.3109 -1.8266 -1.8266 0.1911 0.1911 7.7800 7.7800 9.7563 9.7563 10.5670 10.5670 k = 0.4236 0.2446 0.4536 ( 1465 PWs) bands (ev): -14.1234 -14.1234 -3.9595 -3.9595 -2.3589 -2.3589 -1.8380 -1.8380 0.1480 0.1480 7.8563 7.8563 9.7591 9.7591 10.6345 10.6345 k = 0.4201 0.2426 0.4649 ( 1463 PWs) bands (ev): -14.1195 -14.1195 -3.9194 -3.9194 -2.4071 -2.4071 -1.8495 -1.8495 0.1048 0.1048 7.9300 7.9300 9.7644 9.7644 10.7031 10.7031 k = 0.4167 0.2406 0.4763 ( 1463 PWs) bands (ev): -14.1157 -14.1157 -3.8780 -3.8780 -2.4555 -2.4555 -1.8609 -1.8609 0.0616 0.0616 8.0005 8.0005 9.7730 9.7730 10.7725 10.7725 k = 0.4132 0.2386 0.4876 ( 1465 PWs) bands (ev): -14.1120 -14.1120 -3.8352 -3.8352 -2.5036 -2.5036 -1.8722 -1.8722 0.0187 0.0187 8.0669 8.0669 9.7851 9.7851 10.8424 10.8424 k = 0.4097 0.2366 0.4990 ( 1465 PWs) bands (ev): -14.1084 -14.1084 -3.7914 -3.7914 -2.5514 -2.5514 -1.8834 -1.8834 -0.0239 -0.0239 8.1285 8.1285 9.8013 9.8013 10.9125 10.9125 k = 0.4062 0.2345 0.5103 ( 1464 PWs) bands (ev): -14.1050 -14.1050 -3.7465 -3.7465 -2.5985 -2.5985 -1.8944 -1.8944 -0.0660 -0.0660 8.1846 8.1846 9.8217 9.8217 10.9825 10.9825 k = 0.4028 0.2325 0.5217 ( 1460 PWs) bands (ev): -14.1018 -14.1018 -3.7007 -3.7007 -2.6447 -2.6447 -1.9052 -1.9052 -0.1076 -0.1076 8.2347 8.2347 9.8464 9.8464 11.0520 11.0520 k = 0.3993 0.2305 0.5330 ( 1464 PWs) bands (ev): -14.0987 -14.0987 -3.6542 -3.6542 -2.6898 -2.6898 -1.9157 -1.9157 -0.1486 -0.1486 8.2786 8.2786 9.8752 9.8752 11.1208 11.1208 k = 0.3958 0.2285 0.5443 ( 1462 PWs) bands (ev): -14.0959 -14.0959 -3.6074 -3.6074 -2.7333 -2.7333 -1.9260 -1.9260 -0.1887 -0.1887 8.3161 8.3161 9.9077 9.9077 11.1885 11.1885 k = 0.3924 0.2265 0.5557 ( 1464 PWs) bands (ev): -14.0933 -14.0933 -3.5604 -3.5604 -2.7749 -2.7749 -1.9359 -1.9359 -0.2280 -0.2280 8.3474 8.3474 9.9429 9.9429 11.2547 11.2547 k = 0.3889 0.2245 0.5670 ( 1464 PWs) bands (ev): -14.0910 -14.0910 -3.5139 -3.5139 -2.8140 -2.8140 -1.9454 -1.9454 -0.2664 -0.2664 8.3729 8.3729 9.9800 9.9800 11.3194 11.3194 k = 0.3854 0.2225 0.5784 ( 1466 PWs) bands (ev): -14.0890 -14.0890 -3.4684 -3.4684 -2.8499 -2.8499 -1.9545 -1.9545 -0.3037 -0.3037 8.3931 8.3931 10.0177 10.0177 11.3821 11.3821 k = 0.3819 0.2205 0.5897 ( 1474 PWs) bands (ev): -14.0873 -14.0873 -3.4250 -3.4250 -2.8816 -2.8816 -1.9632 -1.9632 -0.3399 -0.3399 8.4085 8.4085 10.0547 10.0547 11.4426 11.4426 k = 0.3785 0.2185 0.6010 ( 1472 PWs) bands (ev): -14.0860 -14.0860 -3.3851 -3.3851 -2.9076 -2.9076 -1.9714 -1.9714 -0.3749 -0.3749 8.4197 8.4197 10.0896 10.0896 11.5007 11.5008 k = 0.3750 0.2165 0.6124 ( 1472 PWs) bands (ev): -14.0850 -14.0850 -3.3507 -3.3507 -2.9259 -2.9259 -1.9790 -1.9790 -0.4085 -0.4085 8.4276 8.4276 10.1211 10.1211 11.5564 11.5564 k = 0.6250-0.0722 0.4082 ( 1472 PWs) bands (ev): -14.0850 -14.0850 -3.3507 -3.3507 -2.9259 -2.9259 -1.9790 -1.9790 -0.4085 -0.4085 8.4276 8.4276 10.1211 10.1211 11.5564 11.5564 k = 0.6190-0.0825 0.4082 ( 1472 PWs) bands (ev): -14.0838 -14.0838 -3.2969 -3.2969 -2.9489 -2.9489 -1.9915 -1.9915 -0.4657 -0.4657 8.4361 8.4361 10.1715 10.1715 11.6512 11.6512 k = 0.6131-0.0928 0.4082 ( 1476 PWs) bands (ev): -14.0829 -14.0829 -3.2414 -3.2414 -2.9707 -2.9707 -2.0036 -2.0036 -0.5242 -0.5242 8.4394 8.4394 10.2220 10.2220 11.7492 11.7492 k = 0.6071-0.1031 0.4082 ( 1476 PWs) bands (ev): -14.0821 -14.0821 -3.1846 -3.1846 -2.9909 -2.9909 -2.0153 -2.0153 -0.5839 -0.5839 8.4377 8.4377 10.2722 10.2722 11.8502 11.8502 k = 0.6012-0.1134 0.4082 ( 1476 PWs) bands (ev): -14.0815 -14.0815 -3.1280 -3.1280 -3.0083 -3.0083 -2.0266 -2.0266 -0.6447 -0.6447 8.4311 8.4311 10.3219 10.3219 11.9543 11.9543 k = 0.5952-0.1237 0.4082 ( 1474 PWs) bands (ev): -14.0811 -14.0811 -3.0789 -3.0789 -3.0154 -3.0154 -2.0373 -2.0373 -0.7066 -0.7066 8.4200 8.4200 10.3709 10.3709 12.0611 12.0611 k = 0.5893-0.1340 0.4082 ( 1466 PWs) bands (ev): -14.0808 -14.0808 -3.0666 -3.0666 -2.9833 -2.9833 -2.0475 -2.0475 -0.7695 -0.7695 8.4048 8.4048 10.4189 10.4189 12.1705 12.1705 k = 0.5833-0.1443 0.4082 ( 1466 PWs) bands (ev): -14.0806 -14.0806 -3.0776 -3.0776 -2.9254 -2.9254 -2.0572 -2.0572 -0.8333 -0.8333 8.3861 8.3861 10.4657 10.4657 12.2594 12.2594 k = 0.5774-0.1546 0.4082 ( 1460 PWs) bands (ev): -14.0806 -14.0806 -3.0919 -3.0919 -2.8622 -2.8622 -2.0663 -2.0663 -0.8979 -0.8979 8.3646 8.3646 10.5109 10.5109 12.3041 12.3041 k = 0.5714-0.1650 0.4082 ( 1462 PWs) bands (ev): -14.0806 -14.0806 -3.1061 -3.1061 -2.7969 -2.7969 -2.0748 -2.0748 -0.9632 -0.9632 8.3411 8.3411 10.5544 10.5544 12.3584 12.3584 k = 0.5655-0.1753 0.4082 ( 1466 PWs) bands (ev): -14.0807 -14.0807 -3.1196 -3.1196 -2.7304 -2.7304 -2.0827 -2.0827 -1.0291 -1.0291 8.3163 8.3163 10.5957 10.5957 12.4217 12.4217 k = 0.5595-0.1856 0.4082 ( 1466 PWs) bands (ev): -14.0809 -14.0809 -3.1322 -3.1322 -2.6633 -2.6633 -2.0898 -2.0898 -1.0954 -1.0954 8.2910 8.2910 10.6346 10.6346 12.4931 12.4931 k = 0.5536-0.1959 0.4082 ( 1460 PWs) bands (ev): -14.0811 -14.0811 -3.1437 -3.1437 -2.5959 -2.5959 -2.0963 -2.0963 -1.1617 -1.1617 8.2659 8.2659 10.6709 10.6709 12.5717 12.5717 k = 0.5476-0.2062 0.4082 ( 1464 PWs) bands (ev): -14.0813 -14.0813 -3.1540 -3.1540 -2.5286 -2.5286 -2.1019 -2.1019 -1.2280 -1.2280 8.2416 8.2416 10.7043 10.7043 12.6565 12.6565 k = 0.5417-0.2165 0.4082 ( 1464 PWs) bands (ev): -14.0815 -14.0815 -3.1633 -3.1633 -2.4621 -2.4621 -2.1067 -2.1067 -1.2938 -1.2938 8.2188 8.2188 10.7344 10.7344 12.7464 12.7464 k = 0.5357-0.2268 0.4082 ( 1464 PWs) bands (ev): -14.0817 -14.0817 -3.1713 -3.1713 -2.3970 -2.3970 -2.1105 -2.1105 -1.3584 -1.3584 8.1980 8.1980 10.7611 10.7611 12.8405 12.8405 k = 0.5298-0.2371 0.4082 ( 1452 PWs) bands (ev): -14.0819 -14.0819 -3.1781 -3.1781 -2.3347 -2.3347 -2.1130 -2.1130 -1.4210 -1.4210 8.1796 8.1796 10.7842 10.7842 12.9374 12.9374 k = 0.5238-0.2474 0.4082 ( 1444 PWs) bands (ev): -14.0821 -14.0821 -3.1837 -3.1837 -2.2770 -2.2770 -2.1136 -2.1136 -1.4802 -1.4802 8.1640 8.1640 10.8033 10.8033 13.0356 13.0356 k = 0.5179-0.2577 0.4082 ( 1444 PWs) bands (ev): -14.0822 -14.0822 -3.1881 -3.1881 -2.2274 -2.2274 -2.1111 -2.1111 -1.5340 -1.5340 8.1515 8.1515 10.8184 10.8184 13.1327 13.1327 k = 0.5119-0.2681 0.4082 ( 1444 PWs) bands (ev): -14.0823 -14.0823 -3.1912 -3.1912 -2.1912 -2.1912 -2.1038 -2.1038 -1.5786 -1.5786 8.1425 8.1425 10.8293 10.8293 13.2238 13.2238 k = 0.5060-0.2784 0.4082 ( 1436 PWs) bands (ev): -14.0824 -14.0824 -3.1931 -3.1931 -2.1720 -2.1720 -2.0931 -2.0931 -1.6092 -1.6092 8.1370 8.1370 10.8359 10.8359 13.2980 13.2980 k = 0.5000-0.2887 0.4082 ( 1428 PWs) bands (ev): -14.0824 -14.0824 -3.1937 -3.1937 -2.1666 -2.1666 -2.0877 -2.0877 -1.6202 -1.6202 8.1351 8.1351 10.8381 10.8381 13.3298 13.3298 Writing output data file HCl.save init_run : 0.11s CPU 0.44s WALL ( 1 calls) electrons : 25.39s CPU 27.83s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.11s WALL ( 1 calls) potinit : 0.00s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 25.38s CPU 27.82s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 384 calls) cegterg : 23.78s CPU 24.37s WALL ( 511 calls) Called by sum_band: Called by *egterg: h_psi : 9.61s CPU 9.77s WALL ( 7982 calls) s_psi : 0.29s CPU 0.35s WALL ( 7982 calls) g_psi : 0.03s CPU 0.03s WALL ( 7087 calls) cdiaghg : 12.71s CPU 13.10s WALL ( 7471 calls) cegterg:over : 0.70s CPU 0.74s WALL ( 7087 calls) cegterg:upda : 0.65s CPU 0.62s WALL ( 7087 calls) cegterg:last : 0.32s CPU 0.30s WALL ( 1344 calls) cdiaghg:chol : 0.71s CPU 0.75s WALL ( 7471 calls) cdiaghg:inve : 0.18s CPU 0.17s WALL ( 7471 calls) cdiaghg:para : 0.96s CPU 0.96s WALL ( 14942 calls) Called by h_psi: h_psi:vloc : 8.77s CPU 8.89s WALL ( 7982 calls) h_psi:vnl : 0.82s CPU 0.86s WALL ( 7982 calls) add_vuspsi : 0.39s CPU 0.42s WALL ( 7982 calls) General routines calbec : 0.42s CPU 0.42s WALL ( 7982 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 8.30s CPU 8.36s WALL ( 267964 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.04s CPU 0.14s WALL ( 768 calls) Parallel routines fft_scatter : 5.12s CPU 5.12s WALL ( 267987 calls) PWSCF : 30.73s CPU 54.55s WALL This run was terminated on: 17: 2:39 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=