Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 3:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./LiBr.save/ file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 42 12 1098 1098 165 Max 43 43 13 1103 1103 168 Sum 1531 1531 433 39597 39597 5985 bravais-lattice index = 14 lattice parameter (alat) = 7.3510 a.u. unit-cell volume = 280.8876 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.351046 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) Br 7.00 79.90400 Br( 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= 382 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026178 k( 2) = ( 0.0086207 -0.0049772 0.0070388), wk = 0.0026178 k( 3) = ( 0.0172414 -0.0099543 0.0140775), wk = 0.0026178 k( 4) = ( 0.0258621 -0.0149315 0.0211163), wk = 0.0026178 k( 5) = ( 0.0344828 -0.0199086 0.0281551), wk = 0.0026178 k( 6) = ( 0.0431035 -0.0248858 0.0351938), wk = 0.0026178 k( 7) = ( 0.0517241 -0.0298629 0.0422326), wk = 0.0026178 k( 8) = ( 0.0603448 -0.0348401 0.0492713), wk = 0.0026178 k( 9) = ( 0.0689655 -0.0398173 0.0563101), wk = 0.0026178 k( 10) = ( 0.0775862 -0.0447944 0.0633489), wk = 0.0026178 k( 11) = ( 0.0862069 -0.0497716 0.0703876), wk = 0.0026178 k( 12) = ( 0.0948276 -0.0547487 0.0774264), wk = 0.0026178 k( 13) = ( 0.1034483 -0.0597259 0.0844652), wk = 0.0026178 k( 14) = ( 0.1120690 -0.0647030 0.0915039), wk = 0.0026178 k( 15) = ( 0.1206897 -0.0696802 0.0985427), wk = 0.0026178 k( 16) = ( 0.1293103 -0.0746574 0.1055815), wk = 0.0026178 k( 17) = ( 0.1379310 -0.0796345 0.1126202), wk = 0.0026178 k( 18) = ( 0.1465517 -0.0846117 0.1196590), wk = 0.0026178 k( 19) = ( 0.1551724 -0.0895888 0.1266977), wk = 0.0026178 k( 20) = ( 0.1637931 -0.0945660 0.1337365), wk = 0.0026178 k( 21) = ( 0.1724138 -0.0995431 0.1407753), wk = 0.0026178 k( 22) = ( 0.1810345 -0.1045203 0.1478140), wk = 0.0026178 k( 23) = ( 0.1896552 -0.1094975 0.1548528), wk = 0.0026178 k( 24) = ( 0.1982759 -0.1144746 0.1618916), wk = 0.0026178 k( 25) = ( 0.2068966 -0.1194518 0.1689303), wk = 0.0026178 k( 26) = ( 0.2155172 -0.1244289 0.1759691), wk = 0.0026178 k( 27) = ( 0.2241379 -0.1294061 0.1830079), wk = 0.0026178 k( 28) = ( 0.2327586 -0.1343833 0.1900466), wk = 0.0026178 k( 29) = ( 0.2413793 -0.1393604 0.1970854), wk = 0.0026178 k( 30) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0026178 k( 31) = ( 0.2586207 -0.1493147 0.2111629), wk = 0.0026178 k( 32) = ( 0.2672414 -0.1542919 0.2182017), wk = 0.0026178 k( 33) = ( 0.2758621 -0.1592690 0.2252404), wk = 0.0026178 k( 34) = ( 0.2844828 -0.1642462 0.2322792), wk = 0.0026178 k( 35) = ( 0.2931034 -0.1692234 0.2393180), wk = 0.0026178 k( 36) = ( 0.3017241 -0.1742005 0.2463567), wk = 0.0026178 k( 37) = ( 0.3103448 -0.1791777 0.2533955), wk = 0.0026178 k( 38) = ( 0.3189655 -0.1841548 0.2604343), wk = 0.0026178 k( 39) = ( 0.3275862 -0.1891320 0.2674730), wk = 0.0026178 k( 40) = ( 0.3362069 -0.1941091 0.2745118), wk = 0.0026178 k( 41) = ( 0.3448276 -0.1990863 0.2815505), wk = 0.0026178 k( 42) = ( 0.3534483 -0.2040635 0.2885893), wk = 0.0026178 k( 43) = ( 0.3620690 -0.2090406 0.2956281), wk = 0.0026178 k( 44) = ( 0.3706897 -0.2140178 0.3026668), wk = 0.0026178 k( 45) = ( 0.3793103 -0.2189949 0.3097056), wk = 0.0026178 k( 46) = ( 0.3879310 -0.2239721 0.3167444), wk = 0.0026178 k( 47) = ( 0.3965517 -0.2289492 0.3237831), wk = 0.0026178 k( 48) = ( 0.4051724 -0.2339264 0.3308219), wk = 0.0026178 k( 49) = ( 0.4137931 -0.2389036 0.3378607), wk = 0.0026178 k( 50) = ( 0.4224138 -0.2438807 0.3448994), wk = 0.0026178 k( 51) = ( 0.4310345 -0.2488579 0.3519382), wk = 0.0026178 k( 52) = ( 0.4396552 -0.2538350 0.3589769), wk = 0.0026178 k( 53) = ( 0.4482759 -0.2588122 0.3660157), wk = 0.0026178 k( 54) = ( 0.4568966 -0.2637893 0.3730545), wk = 0.0026178 k( 55) = ( 0.4655172 -0.2687665 0.3800932), wk = 0.0026178 k( 56) = ( 0.4741379 -0.2737437 0.3871320), wk = 0.0026178 k( 57) = ( 0.4827586 -0.2787208 0.3941708), wk = 0.0026178 k( 58) = ( 0.4913793 -0.2836980 0.4012095), wk = 0.0026178 k( 59) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0026178 k( 60) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0026178 k( 61) = ( 0.5000000 -0.2787208 0.4152871), wk = 0.0026178 k( 62) = ( 0.5000000 -0.2687665 0.4223258), wk = 0.0026178 k( 63) = ( 0.5000000 -0.2588122 0.4293646), wk = 0.0026178 k( 64) = ( 0.5000000 -0.2488579 0.4364033), wk = 0.0026178 k( 65) = ( 0.5000000 -0.2389036 0.4434421), wk = 0.0026178 k( 66) = ( 0.5000000 -0.2289492 0.4504809), wk = 0.0026178 k( 67) = ( 0.5000000 -0.2189949 0.4575196), wk = 0.0026178 k( 68) = ( 0.5000000 -0.2090406 0.4645584), wk = 0.0026178 k( 69) = ( 0.5000000 -0.1990863 0.4715972), wk = 0.0026178 k( 70) = ( 0.5000000 -0.1891320 0.4786359), wk = 0.0026178 k( 71) = ( 0.5000000 -0.1791777 0.4856747), wk = 0.0026178 k( 72) = ( 0.5000000 -0.1692233 0.4927135), wk = 0.0026178 k( 73) = ( 0.5000000 -0.1592690 0.4997522), wk = 0.0026178 k( 74) = ( 0.5000000 -0.1493147 0.5067910), wk = 0.0026178 k( 75) = ( 0.5000000 -0.1393604 0.5138297), wk = 0.0026178 k( 76) = ( 0.5000000 -0.1294061 0.5208685), wk = 0.0026178 k( 77) = ( 0.5000000 -0.1194518 0.5279073), wk = 0.0026178 k( 78) = ( 0.5000000 -0.1094975 0.5349460), wk = 0.0026178 k( 79) = ( 0.5000000 -0.0995432 0.5419848), wk = 0.0026178 k( 80) = ( 0.5000000 -0.0895888 0.5490236), wk = 0.0026178 k( 81) = ( 0.5000000 -0.0796345 0.5560623), wk = 0.0026178 k( 82) = ( 0.5000000 -0.0696802 0.5631011), wk = 0.0026178 k( 83) = ( 0.5000000 -0.0597259 0.5701399), wk = 0.0026178 k( 84) = ( 0.5000000 -0.0497716 0.5771786), wk = 0.0026178 k( 85) = ( 0.5000000 -0.0398173 0.5842174), wk = 0.0026178 k( 86) = ( 0.5000000 -0.0298629 0.5912561), wk = 0.0026178 k( 87) = ( 0.5000000 -0.0199086 0.5982949), wk = 0.0026178 k( 88) = ( 0.5000000 -0.0099543 0.6053337), wk = 0.0026178 k( 89) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0026178 k( 90) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0026178 k( 91) = ( 0.4940476 0.0103098 0.6123724), wk = 0.0026178 k( 92) = ( 0.4880952 0.0206196 0.6123724), wk = 0.0026178 k( 93) = ( 0.4821429 0.0309295 0.6123724), wk = 0.0026178 k( 94) = ( 0.4761905 0.0412393 0.6123724), wk = 0.0026178 k( 95) = ( 0.4702381 0.0515491 0.6123724), wk = 0.0026178 k( 96) = ( 0.4642857 0.0618590 0.6123724), wk = 0.0026178 k( 97) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0026178 k( 98) = ( 0.4523810 0.0824786 0.6123724), wk = 0.0026178 k( 99) = ( 0.4464286 0.0927884 0.6123724), wk = 0.0026178 k( 100) = ( 0.4404762 0.1030983 0.6123724), wk = 0.0026178 k( 101) = ( 0.4345238 0.1134081 0.6123724), wk = 0.0026178 k( 102) = ( 0.4285714 0.1237179 0.6123724), wk = 0.0026178 k( 103) = ( 0.4226190 0.1340277 0.6123724), wk = 0.0026178 k( 104) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0026178 k( 105) = ( 0.4107143 0.1546474 0.6123724), wk = 0.0026178 k( 106) = ( 0.4047619 0.1649572 0.6123724), wk = 0.0026178 k( 107) = ( 0.3988095 0.1752671 0.6123724), wk = 0.0026178 k( 108) = ( 0.3928571 0.1855769 0.6123724), wk = 0.0026178 k( 109) = ( 0.3869048 0.1958867 0.6123724), wk = 0.0026178 k( 110) = ( 0.3809524 0.2061965 0.6123724), wk = 0.0026178 k( 111) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0026178 k( 112) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0026178 k( 113) = ( 0.3688525 0.2129571 0.6023335), wk = 0.0026178 k( 114) = ( 0.3627049 0.2094078 0.5922947), wk = 0.0026178 k( 115) = ( 0.3565574 0.2058585 0.5822558), wk = 0.0026178 k( 116) = ( 0.3504098 0.2023092 0.5722169), wk = 0.0026178 k( 117) = ( 0.3442623 0.1987599 0.5621780), wk = 0.0026178 k( 118) = ( 0.3381148 0.1952106 0.5521391), wk = 0.0026178 k( 119) = ( 0.3319672 0.1916614 0.5421002), wk = 0.0026178 k( 120) = ( 0.3258197 0.1881121 0.5320613), wk = 0.0026178 k( 121) = ( 0.3196721 0.1845628 0.5220224), wk = 0.0026178 k( 122) = ( 0.3135246 0.1810135 0.5119835), wk = 0.0026178 k( 123) = ( 0.3073770 0.1774642 0.5019446), wk = 0.0026178 k( 124) = ( 0.3012295 0.1739149 0.4919057), wk = 0.0026178 k( 125) = ( 0.2950820 0.1703657 0.4818668), wk = 0.0026178 k( 126) = ( 0.2889344 0.1668164 0.4718279), wk = 0.0026178 k( 127) = ( 0.2827869 0.1632671 0.4617890), wk = 0.0026178 k( 128) = ( 0.2766393 0.1597178 0.4517502), wk = 0.0026178 k( 129) = ( 0.2704918 0.1561685 0.4417113), wk = 0.0026178 k( 130) = ( 0.2643443 0.1526192 0.4316724), wk = 0.0026178 k( 131) = ( 0.2581967 0.1490699 0.4216335), wk = 0.0026178 k( 132) = ( 0.2520492 0.1455207 0.4115946), wk = 0.0026178 k( 133) = ( 0.2459016 0.1419714 0.4015557), wk = 0.0026178 k( 134) = ( 0.2397541 0.1384221 0.3915168), wk = 0.0026178 k( 135) = ( 0.2336066 0.1348728 0.3814779), wk = 0.0026178 k( 136) = ( 0.2274590 0.1313235 0.3714390), wk = 0.0026178 k( 137) = ( 0.2213115 0.1277742 0.3614001), wk = 0.0026178 k( 138) = ( 0.2151639 0.1242250 0.3513612), wk = 0.0026178 k( 139) = ( 0.2090164 0.1206757 0.3413223), wk = 0.0026178 k( 140) = ( 0.2028688 0.1171264 0.3312834), wk = 0.0026178 k( 141) = ( 0.1967213 0.1135771 0.3212446), wk = 0.0026178 k( 142) = ( 0.1905738 0.1100278 0.3112057), wk = 0.0026178 k( 143) = ( 0.1844262 0.1064785 0.3011668), wk = 0.0026178 k( 144) = ( 0.1782787 0.1029292 0.2911279), wk = 0.0026178 k( 145) = ( 0.1721312 0.0993800 0.2810890), wk = 0.0026178 k( 146) = ( 0.1659836 0.0958307 0.2710501), wk = 0.0026178 k( 147) = ( 0.1598361 0.0922814 0.2610112), wk = 0.0026178 k( 148) = ( 0.1536885 0.0887321 0.2509723), wk = 0.0026178 k( 149) = ( 0.1475410 0.0851828 0.2409334), wk = 0.0026178 k( 150) = ( 0.1413934 0.0816335 0.2308945), wk = 0.0026178 k( 151) = ( 0.1352459 0.0780843 0.2208556), wk = 0.0026178 k( 152) = ( 0.1290984 0.0745350 0.2108167), wk = 0.0026178 k( 153) = ( 0.1229508 0.0709857 0.2007778), wk = 0.0026178 k( 154) = ( 0.1168033 0.0674364 0.1907390), wk = 0.0026178 k( 155) = ( 0.1106557 0.0638871 0.1807001), wk = 0.0026178 k( 156) = ( 0.1045082 0.0603378 0.1706612), wk = 0.0026178 k( 157) = ( 0.0983607 0.0567886 0.1606223), wk = 0.0026178 k( 158) = ( 0.0922131 0.0532393 0.1505834), wk = 0.0026178 k( 159) = ( 0.0860656 0.0496900 0.1405445), wk = 0.0026178 k( 160) = ( 0.0799180 0.0461407 0.1305056), wk = 0.0026178 k( 161) = ( 0.0737705 0.0425914 0.1204667), wk = 0.0026178 k( 162) = ( 0.0676230 0.0390421 0.1104278), wk = 0.0026178 k( 163) = ( 0.0614754 0.0354928 0.1003889), wk = 0.0026178 k( 164) = ( 0.0553279 0.0319436 0.0903500), wk = 0.0026178 k( 165) = ( 0.0491803 0.0283943 0.0803111), wk = 0.0026178 k( 166) = ( 0.0430328 0.0248450 0.0702722), wk = 0.0026178 k( 167) = ( 0.0368853 0.0212957 0.0602333), wk = 0.0026178 k( 168) = ( 0.0307377 0.0177464 0.0501945), wk = 0.0026178 k( 169) = ( 0.0245902 0.0141971 0.0401556), wk = 0.0026178 k( 170) = ( 0.0184426 0.0106479 0.0301167), wk = 0.0026178 k( 171) = ( 0.0122951 0.0070986 0.0200778), wk = 0.0026178 k( 172) = ( 0.0061475 0.0035493 0.0100389), wk = 0.0026178 k( 173) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026178 k( 174) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026178 k( 175) = ( 0.0100000 0.0057735 0.0040825), wk = 0.0026178 k( 176) = ( 0.0200000 0.0115470 0.0081650), wk = 0.0026178 k( 177) = ( 0.0300000 0.0173205 0.0122474), wk = 0.0026178 k( 178) = ( 0.0400000 0.0230940 0.0163299), wk = 0.0026178 k( 179) = ( 0.0500000 0.0288675 0.0204124), wk = 0.0026178 k( 180) = ( 0.0600000 0.0346410 0.0244949), wk = 0.0026178 k( 181) = ( 0.0700000 0.0404145 0.0285774), wk = 0.0026178 k( 182) = ( 0.0800000 0.0461880 0.0326599), wk = 0.0026178 k( 183) = ( 0.0900000 0.0519615 0.0367423), wk = 0.0026178 k( 184) = ( 0.1000000 0.0577350 0.0408248), wk = 0.0026178 k( 185) = ( 0.1100000 0.0635085 0.0449073), wk = 0.0026178 k( 186) = ( 0.1200000 0.0692820 0.0489898), wk = 0.0026178 k( 187) = ( 0.1300000 0.0750555 0.0530723), wk = 0.0026178 k( 188) = ( 0.1400000 0.0808290 0.0571548), wk = 0.0026178 k( 189) = ( 0.1500000 0.0866025 0.0612372), wk = 0.0026178 k( 190) = ( 0.1600000 0.0923760 0.0653197), wk = 0.0026178 k( 191) = ( 0.1700000 0.0981495 0.0694022), wk = 0.0026178 k( 192) = ( 0.1800000 0.1039230 0.0734847), wk = 0.0026178 k( 193) = ( 0.1900000 0.1096966 0.0775672), wk = 0.0026178 k( 194) = ( 0.2000000 0.1154701 0.0816497), wk = 0.0026178 k( 195) = ( 0.2100000 0.1212436 0.0857321), wk = 0.0026178 k( 196) = ( 0.2200000 0.1270171 0.0898146), wk = 0.0026178 k( 197) = ( 0.2300000 0.1327906 0.0938971), wk = 0.0026178 k( 198) = ( 0.2400000 0.1385641 0.0979796), wk = 0.0026178 k( 199) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0026178 k( 200) = ( 0.2600000 0.1501111 0.1061446), wk = 0.0026178 k( 201) = ( 0.2700000 0.1558846 0.1102270), wk = 0.0026178 k( 202) = ( 0.2800000 0.1616581 0.1143095), wk = 0.0026178 k( 203) = ( 0.2900000 0.1674316 0.1183920), wk = 0.0026178 k( 204) = ( 0.3000000 0.1732051 0.1224745), wk = 0.0026178 k( 205) = ( 0.3100000 0.1789786 0.1265570), wk = 0.0026178 k( 206) = ( 0.3200000 0.1847521 0.1306395), wk = 0.0026178 k( 207) = ( 0.3300000 0.1905256 0.1347219), wk = 0.0026178 k( 208) = ( 0.3400000 0.1962991 0.1388044), wk = 0.0026178 k( 209) = ( 0.3500000 0.2020726 0.1428869), wk = 0.0026178 k( 210) = ( 0.3600000 0.2078461 0.1469694), wk = 0.0026178 k( 211) = ( 0.3700000 0.2136196 0.1510519), wk = 0.0026178 k( 212) = ( 0.3800000 0.2193931 0.1551344), wk = 0.0026178 k( 213) = ( 0.3900000 0.2251666 0.1592168), wk = 0.0026178 k( 214) = ( 0.4000000 0.2309401 0.1632993), wk = 0.0026178 k( 215) = ( 0.4100000 0.2367136 0.1673818), wk = 0.0026178 k( 216) = ( 0.4200000 0.2424871 0.1714643), wk = 0.0026178 k( 217) = ( 0.4300000 0.2482606 0.1755468), wk = 0.0026178 k( 218) = ( 0.4400000 0.2540341 0.1796292), wk = 0.0026178 k( 219) = ( 0.4500000 0.2598076 0.1837117), wk = 0.0026178 k( 220) = ( 0.4600000 0.2655811 0.1877942), wk = 0.0026178 k( 221) = ( 0.4700000 0.2713546 0.1918767), wk = 0.0026178 k( 222) = ( 0.4800000 0.2771281 0.1959592), wk = 0.0026178 k( 223) = ( 0.4900000 0.2829016 0.2000417), wk = 0.0026178 k( 224) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026178 k( 225) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026178 k( 226) = ( 0.5035714 0.2783653 0.2099563), wk = 0.0026178 k( 227) = ( 0.5071429 0.2680555 0.2157884), wk = 0.0026178 k( 228) = ( 0.5107143 0.2577457 0.2216205), wk = 0.0026178 k( 229) = ( 0.5142857 0.2474358 0.2274526), wk = 0.0026178 k( 230) = ( 0.5178571 0.2371260 0.2332847), wk = 0.0026178 k( 231) = ( 0.5214286 0.2268162 0.2391169), wk = 0.0026178 k( 232) = ( 0.5250000 0.2165064 0.2449490), wk = 0.0026178 k( 233) = ( 0.5285714 0.2061965 0.2507811), wk = 0.0026178 k( 234) = ( 0.5321429 0.1958867 0.2566132), wk = 0.0026178 k( 235) = ( 0.5357143 0.1855769 0.2624453), wk = 0.0026178 k( 236) = ( 0.5392857 0.1752670 0.2682774), wk = 0.0026178 k( 237) = ( 0.5428571 0.1649572 0.2741096), wk = 0.0026178 k( 238) = ( 0.5464286 0.1546474 0.2799417), wk = 0.0026178 k( 239) = ( 0.5500000 0.1443376 0.2857738), wk = 0.0026178 k( 240) = ( 0.5535714 0.1340277 0.2916059), wk = 0.0026178 k( 241) = ( 0.5571429 0.1237179 0.2974380), wk = 0.0026178 k( 242) = ( 0.5607143 0.1134081 0.3032702), wk = 0.0026178 k( 243) = ( 0.5642857 0.1030983 0.3091023), wk = 0.0026178 k( 244) = ( 0.5678571 0.0927884 0.3149344), wk = 0.0026178 k( 245) = ( 0.5714286 0.0824786 0.3207665), wk = 0.0026178 k( 246) = ( 0.5750000 0.0721688 0.3265986), wk = 0.0026178 k( 247) = ( 0.5785714 0.0618590 0.3324308), wk = 0.0026178 k( 248) = ( 0.5821429 0.0515491 0.3382629), wk = 0.0026178 k( 249) = ( 0.5857143 0.0412393 0.3440950), wk = 0.0026178 k( 250) = ( 0.5892857 0.0309295 0.3499271), wk = 0.0026178 k( 251) = ( 0.5928571 0.0206196 0.3557592), wk = 0.0026178 k( 252) = ( 0.5964286 0.0103098 0.3615913), wk = 0.0026178 k( 253) = ( 0.6000000 0.0000000 0.3674235), wk = 0.0026178 k( 254) = ( 0.6035714 -0.0103098 0.3732556), wk = 0.0026178 k( 255) = ( 0.6071429 -0.0206196 0.3790877), wk = 0.0026178 k( 256) = ( 0.6107143 -0.0309295 0.3849198), wk = 0.0026178 k( 257) = ( 0.6142857 -0.0412393 0.3907519), wk = 0.0026178 k( 258) = ( 0.6178571 -0.0515491 0.3965841), wk = 0.0026178 k( 259) = ( 0.6214286 -0.0618590 0.4024162), wk = 0.0026178 k( 260) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0026178 k( 261) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0026178 k( 262) = ( 0.6190476 -0.0687322 0.4179685), wk = 0.0026178 k( 263) = ( 0.6130952 -0.0652956 0.4276887), wk = 0.0026178 k( 264) = ( 0.6071429 -0.0618590 0.4374089), wk = 0.0026178 k( 265) = ( 0.6011905 -0.0584224 0.4471291), wk = 0.0026178 k( 266) = ( 0.5952381 -0.0549857 0.4568493), wk = 0.0026178 k( 267) = ( 0.5892857 -0.0515491 0.4665695), wk = 0.0026178 k( 268) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0026178 k( 269) = ( 0.5773810 -0.0446759 0.4860099), wk = 0.0026178 k( 270) = ( 0.5714286 -0.0412393 0.4957301), wk = 0.0026178 k( 271) = ( 0.5654762 -0.0378027 0.5054503), wk = 0.0026178 k( 272) = ( 0.5595238 -0.0343661 0.5151705), wk = 0.0026178 k( 273) = ( 0.5535714 -0.0309295 0.5248907), wk = 0.0026178 k( 274) = ( 0.5476190 -0.0274929 0.5346109), wk = 0.0026178 k( 275) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0026178 k( 276) = ( 0.5357143 -0.0206197 0.5540512), wk = 0.0026178 k( 277) = ( 0.5297619 -0.0171830 0.5637715), wk = 0.0026178 k( 278) = ( 0.5238095 -0.0137464 0.5734917), wk = 0.0026178 k( 279) = ( 0.5178571 -0.0103098 0.5832118), wk = 0.0026178 k( 280) = ( 0.5119048 -0.0068732 0.5929320), wk = 0.0026178 k( 281) = ( 0.5059524 -0.0034366 0.6026522), wk = 0.0026178 k( 282) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0026178 k( 283) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0026178 k( 284) = ( 0.5000000 0.0070409 0.6024152), wk = 0.0026178 k( 285) = ( 0.5000000 0.0140817 0.5924579), wk = 0.0026178 k( 286) = ( 0.5000000 0.0211226 0.5825006), wk = 0.0026178 k( 287) = ( 0.5000000 0.0281634 0.5725433), wk = 0.0026178 k( 288) = ( 0.5000000 0.0352043 0.5625861), wk = 0.0026178 k( 289) = ( 0.5000000 0.0422451 0.5526288), wk = 0.0026178 k( 290) = ( 0.5000000 0.0492860 0.5426715), wk = 0.0026178 k( 291) = ( 0.5000000 0.0563269 0.5327142), wk = 0.0026178 k( 292) = ( 0.5000000 0.0633677 0.5227570), wk = 0.0026178 k( 293) = ( 0.5000000 0.0704086 0.5127997), wk = 0.0026178 k( 294) = ( 0.5000000 0.0774494 0.5028424), wk = 0.0026178 k( 295) = ( 0.5000000 0.0844903 0.4928851), wk = 0.0026178 k( 296) = ( 0.5000000 0.0915311 0.4829279), wk = 0.0026178 k( 297) = ( 0.5000000 0.0985720 0.4729706), wk = 0.0026178 k( 298) = ( 0.5000000 0.1056128 0.4630133), wk = 0.0026178 k( 299) = ( 0.5000000 0.1126537 0.4530560), wk = 0.0026178 k( 300) = ( 0.5000000 0.1196946 0.4430987), wk = 0.0026178 k( 301) = ( 0.5000000 0.1267354 0.4331415), wk = 0.0026178 k( 302) = ( 0.5000000 0.1337763 0.4231842), wk = 0.0026178 k( 303) = ( 0.5000000 0.1408171 0.4132269), wk = 0.0026178 k( 304) = ( 0.5000000 0.1478580 0.4032697), wk = 0.0026178 k( 305) = ( 0.5000000 0.1548989 0.3933124), wk = 0.0026178 k( 306) = ( 0.5000000 0.1619397 0.3833551), wk = 0.0026178 k( 307) = ( 0.5000000 0.1689806 0.3733978), wk = 0.0026178 k( 308) = ( 0.5000000 0.1760214 0.3634406), wk = 0.0026178 k( 309) = ( 0.5000000 0.1830623 0.3534833), wk = 0.0026178 k( 310) = ( 0.5000000 0.1901031 0.3435260), wk = 0.0026178 k( 311) = ( 0.5000000 0.1971440 0.3335687), wk = 0.0026178 k( 312) = ( 0.5000000 0.2041849 0.3236114), wk = 0.0026178 k( 313) = ( 0.5000000 0.2112257 0.3136542), wk = 0.0026178 k( 314) = ( 0.5000000 0.2182666 0.3036969), wk = 0.0026178 k( 315) = ( 0.5000000 0.2253074 0.2937396), wk = 0.0026178 k( 316) = ( 0.5000000 0.2323483 0.2837824), wk = 0.0026178 k( 317) = ( 0.5000000 0.2393891 0.2738251), wk = 0.0026178 k( 318) = ( 0.5000000 0.2464300 0.2638678), wk = 0.0026178 k( 319) = ( 0.5000000 0.2534709 0.2539105), wk = 0.0026178 k( 320) = ( 0.5000000 0.2605117 0.2439532), wk = 0.0026178 k( 321) = ( 0.5000000 0.2675526 0.2339960), wk = 0.0026178 k( 322) = ( 0.5000000 0.2745934 0.2240387), wk = 0.0026178 k( 323) = ( 0.5000000 0.2816343 0.2140814), wk = 0.0026178 k( 324) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026178 k( 325) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026178 k( 326) = ( 0.4964286 0.2866132 0.2157884), wk = 0.0026178 k( 327) = ( 0.4928571 0.2845512 0.2274526), wk = 0.0026178 k( 328) = ( 0.4892857 0.2824892 0.2391169), wk = 0.0026178 k( 329) = ( 0.4857143 0.2804273 0.2507811), wk = 0.0026178 k( 330) = ( 0.4821429 0.2783653 0.2624453), wk = 0.0026178 k( 331) = ( 0.4785714 0.2763033 0.2741096), wk = 0.0026178 k( 332) = ( 0.4750000 0.2742414 0.2857738), wk = 0.0026178 k( 333) = ( 0.4714286 0.2721794 0.2974380), wk = 0.0026178 k( 334) = ( 0.4678571 0.2701174 0.3091023), wk = 0.0026178 k( 335) = ( 0.4642857 0.2680555 0.3207665), wk = 0.0026178 k( 336) = ( 0.4607143 0.2659935 0.3324307), wk = 0.0026178 k( 337) = ( 0.4571429 0.2639316 0.3440950), wk = 0.0026178 k( 338) = ( 0.4535714 0.2618696 0.3557592), wk = 0.0026178 k( 339) = ( 0.4500000 0.2598076 0.3674235), wk = 0.0026178 k( 340) = ( 0.4464286 0.2577457 0.3790877), wk = 0.0026178 k( 341) = ( 0.4428571 0.2556837 0.3907519), wk = 0.0026178 k( 342) = ( 0.4392857 0.2536217 0.4024162), wk = 0.0026178 k( 343) = ( 0.4357143 0.2515598 0.4140804), wk = 0.0026178 k( 344) = ( 0.4321429 0.2494978 0.4257446), wk = 0.0026178 k( 345) = ( 0.4285714 0.2474358 0.4374089), wk = 0.0026178 k( 346) = ( 0.4250000 0.2453739 0.4490731), wk = 0.0026178 k( 347) = ( 0.4214286 0.2433119 0.4607374), wk = 0.0026178 k( 348) = ( 0.4178571 0.2412499 0.4724016), wk = 0.0026178 k( 349) = ( 0.4142857 0.2391880 0.4840658), wk = 0.0026178 k( 350) = ( 0.4107143 0.2371260 0.4957301), wk = 0.0026178 k( 351) = ( 0.4071429 0.2350640 0.5073943), wk = 0.0026178 k( 352) = ( 0.4035714 0.2330021 0.5190585), wk = 0.0026178 k( 353) = ( 0.4000000 0.2309401 0.5307228), wk = 0.0026178 k( 354) = ( 0.3964286 0.2288781 0.5423870), wk = 0.0026178 k( 355) = ( 0.3928571 0.2268162 0.5540512), wk = 0.0026178 k( 356) = ( 0.3892857 0.2247542 0.5657155), wk = 0.0026178 k( 357) = ( 0.3857143 0.2226922 0.5773797), wk = 0.0026178 k( 358) = ( 0.3821429 0.2206303 0.5890440), wk = 0.0026178 k( 359) = ( 0.3785714 0.2185683 0.6007082), wk = 0.0026178 k( 360) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0026178 k( 361) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0026178 k( 362) = ( 0.6190476 -0.0824786 0.4082483), wk = 0.0026178 k( 363) = ( 0.6130952 -0.0927884 0.4082483), wk = 0.0026178 k( 364) = ( 0.6071429 -0.1030983 0.4082483), wk = 0.0026178 k( 365) = ( 0.6011905 -0.1134081 0.4082483), wk = 0.0026178 k( 366) = ( 0.5952381 -0.1237179 0.4082483), wk = 0.0026178 k( 367) = ( 0.5892857 -0.1340277 0.4082483), wk = 0.0026178 k( 368) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0026178 k( 369) = ( 0.5773810 -0.1546474 0.4082483), wk = 0.0026178 k( 370) = ( 0.5714286 -0.1649572 0.4082483), wk = 0.0026178 k( 371) = ( 0.5654762 -0.1752670 0.4082483), wk = 0.0026178 k( 372) = ( 0.5595238 -0.1855769 0.4082483), wk = 0.0026178 k( 373) = ( 0.5535714 -0.1958867 0.4082483), wk = 0.0026178 k( 374) = ( 0.5476190 -0.2061965 0.4082483), wk = 0.0026178 k( 375) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0026178 k( 376) = ( 0.5357143 -0.2268162 0.4082483), wk = 0.0026178 k( 377) = ( 0.5297619 -0.2371260 0.4082483), wk = 0.0026178 k( 378) = ( 0.5238095 -0.2474358 0.4082483), wk = 0.0026178 k( 379) = ( 0.5178571 -0.2577456 0.4082483), wk = 0.0026178 k( 380) = ( 0.5119048 -0.2680555 0.4082483), wk = 0.0026178 k( 381) = ( 0.5059524 -0.2783653 0.4082483), wk = 0.0026178 k( 382) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0026178 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026178 k( 2) = ( 0.0086207 0.0000000 0.0086207), wk = 0.0026178 k( 3) = ( 0.0172414 0.0000000 0.0172414), wk = 0.0026178 k( 4) = ( 0.0258621 0.0000000 0.0258621), wk = 0.0026178 k( 5) = ( 0.0344828 0.0000000 0.0344828), wk = 0.0026178 k( 6) = ( 0.0431035 0.0000000 0.0431035), wk = 0.0026178 k( 7) = ( 0.0517241 0.0000000 0.0517241), wk = 0.0026178 k( 8) = ( 0.0603448 0.0000000 0.0603448), wk = 0.0026178 k( 9) = ( 0.0689655 0.0000000 0.0689655), wk = 0.0026178 k( 10) = ( 0.0775862 0.0000000 0.0775862), wk = 0.0026178 k( 11) = ( 0.0862069 0.0000000 0.0862069), wk = 0.0026178 k( 12) = ( 0.0948276 0.0000000 0.0948276), wk = 0.0026178 k( 13) = ( 0.1034483 0.0000000 0.1034483), wk = 0.0026178 k( 14) = ( 0.1120690 0.0000000 0.1120690), wk = 0.0026178 k( 15) = ( 0.1206897 0.0000000 0.1206897), wk = 0.0026178 k( 16) = ( 0.1293103 0.0000000 0.1293103), wk = 0.0026178 k( 17) = ( 0.1379310 0.0000000 0.1379310), wk = 0.0026178 k( 18) = ( 0.1465517 0.0000000 0.1465517), wk = 0.0026178 k( 19) = ( 0.1551724 0.0000000 0.1551724), wk = 0.0026178 k( 20) = ( 0.1637931 0.0000000 0.1637931), wk = 0.0026178 k( 21) = ( 0.1724138 0.0000000 0.1724138), wk = 0.0026178 k( 22) = ( 0.1810345 0.0000000 0.1810345), wk = 0.0026178 k( 23) = ( 0.1896552 0.0000000 0.1896552), wk = 0.0026178 k( 24) = ( 0.1982759 0.0000000 0.1982759), wk = 0.0026178 k( 25) = ( 0.2068966 0.0000000 0.2068966), wk = 0.0026178 k( 26) = ( 0.2155172 0.0000000 0.2155172), wk = 0.0026178 k( 27) = ( 0.2241379 0.0000000 0.2241379), wk = 0.0026178 k( 28) = ( 0.2327586 0.0000000 0.2327586), wk = 0.0026178 k( 29) = ( 0.2413793 0.0000000 0.2413793), wk = 0.0026178 k( 30) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0026178 k( 31) = ( 0.2586207 0.0000000 0.2586207), wk = 0.0026178 k( 32) = ( 0.2672414 0.0000000 0.2672414), wk = 0.0026178 k( 33) = ( 0.2758621 0.0000000 0.2758621), wk = 0.0026178 k( 34) = ( 0.2844828 0.0000000 0.2844828), wk = 0.0026178 k( 35) = ( 0.2931034 0.0000000 0.2931034), wk = 0.0026178 k( 36) = ( 0.3017241 0.0000000 0.3017241), wk = 0.0026178 k( 37) = ( 0.3103448 0.0000000 0.3103448), wk = 0.0026178 k( 38) = ( 0.3189655 0.0000000 0.3189655), wk = 0.0026178 k( 39) = ( 0.3275862 0.0000000 0.3275862), wk = 0.0026178 k( 40) = ( 0.3362069 0.0000000 0.3362069), wk = 0.0026178 k( 41) = ( 0.3448276 0.0000000 0.3448276), wk = 0.0026178 k( 42) = ( 0.3534483 0.0000000 0.3534483), wk = 0.0026178 k( 43) = ( 0.3620690 0.0000000 0.3620690), wk = 0.0026178 k( 44) = ( 0.3706897 0.0000000 0.3706897), wk = 0.0026178 k( 45) = ( 0.3793103 0.0000000 0.3793103), wk = 0.0026178 k( 46) = ( 0.3879310 0.0000000 0.3879310), wk = 0.0026178 k( 47) = ( 0.3965517 0.0000000 0.3965517), wk = 0.0026178 k( 48) = ( 0.4051724 0.0000000 0.4051724), wk = 0.0026178 k( 49) = ( 0.4137931 0.0000000 0.4137931), wk = 0.0026178 k( 50) = ( 0.4224138 0.0000000 0.4224138), wk = 0.0026178 k( 51) = ( 0.4310345 0.0000000 0.4310345), wk = 0.0026178 k( 52) = ( 0.4396552 0.0000000 0.4396552), wk = 0.0026178 k( 53) = ( 0.4482759 0.0000000 0.4482759), wk = 0.0026178 k( 54) = ( 0.4568966 0.0000000 0.4568966), wk = 0.0026178 k( 55) = ( 0.4655172 0.0000000 0.4655172), wk = 0.0026178 k( 56) = ( 0.4741379 0.0000000 0.4741379), wk = 0.0026178 k( 57) = ( 0.4827586 0.0000000 0.4827586), wk = 0.0026178 k( 58) = ( 0.4913793 0.0000000 0.4913793), wk = 0.0026178 k( 59) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0026178 k( 60) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0026178 k( 61) = ( 0.5000000 0.0086207 0.5086207), wk = 0.0026178 k( 62) = ( 0.5000000 0.0172414 0.5172414), wk = 0.0026178 k( 63) = ( 0.5000000 0.0258621 0.5258621), wk = 0.0026178 k( 64) = ( 0.5000000 0.0344828 0.5344828), wk = 0.0026178 k( 65) = ( 0.5000000 0.0431035 0.5431035), wk = 0.0026178 k( 66) = ( 0.5000000 0.0517241 0.5517241), wk = 0.0026178 k( 67) = ( 0.5000000 0.0603448 0.5603448), wk = 0.0026178 k( 68) = ( 0.5000000 0.0689655 0.5689655), wk = 0.0026178 k( 69) = ( 0.5000000 0.0775862 0.5775862), wk = 0.0026178 k( 70) = ( 0.5000000 0.0862069 0.5862069), wk = 0.0026178 k( 71) = ( 0.5000000 0.0948276 0.5948276), wk = 0.0026178 k( 72) = ( 0.5000000 0.1034483 0.6034483), wk = 0.0026178 k( 73) = ( 0.5000000 0.1120690 0.6120690), wk = 0.0026178 k( 74) = ( 0.5000000 0.1206897 0.6206897), wk = 0.0026178 k( 75) = ( 0.5000000 0.1293103 0.6293103), wk = 0.0026178 k( 76) = ( 0.5000000 0.1379310 0.6379310), wk = 0.0026178 k( 77) = ( 0.5000000 0.1465517 0.6465517), wk = 0.0026178 k( 78) = ( 0.5000000 0.1551724 0.6551724), wk = 0.0026178 k( 79) = ( 0.5000000 0.1637931 0.6637931), wk = 0.0026178 k( 80) = ( 0.5000000 0.1724138 0.6724138), wk = 0.0026178 k( 81) = ( 0.5000000 0.1810345 0.6810345), wk = 0.0026178 k( 82) = ( 0.5000000 0.1896552 0.6896552), wk = 0.0026178 k( 83) = ( 0.5000000 0.1982759 0.6982759), wk = 0.0026178 k( 84) = ( 0.5000000 0.2068966 0.7068965), wk = 0.0026178 k( 85) = ( 0.5000000 0.2155172 0.7155172), wk = 0.0026178 k( 86) = ( 0.5000000 0.2241379 0.7241379), wk = 0.0026178 k( 87) = ( 0.5000000 0.2327586 0.7327586), wk = 0.0026178 k( 88) = ( 0.5000000 0.2413793 0.7413793), wk = 0.0026178 k( 89) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026178 k( 90) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026178 k( 91) = ( 0.4940476 0.2559524 0.7500000), wk = 0.0026178 k( 92) = ( 0.4880952 0.2619048 0.7500000), wk = 0.0026178 k( 93) = ( 0.4821429 0.2678571 0.7500000), wk = 0.0026178 k( 94) = ( 0.4761905 0.2738095 0.7500000), wk = 0.0026178 k( 95) = ( 0.4702381 0.2797619 0.7500000), wk = 0.0026178 k( 96) = ( 0.4642857 0.2857143 0.7500000), wk = 0.0026178 k( 97) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0026178 k( 98) = ( 0.4523810 0.2976190 0.7500000), wk = 0.0026178 k( 99) = ( 0.4464286 0.3035714 0.7500000), wk = 0.0026178 k( 100) = ( 0.4404762 0.3095238 0.7500000), wk = 0.0026178 k( 101) = ( 0.4345238 0.3154762 0.7500000), wk = 0.0026178 k( 102) = ( 0.4285714 0.3214286 0.7500000), wk = 0.0026178 k( 103) = ( 0.4226190 0.3273810 0.7500000), wk = 0.0026178 k( 104) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0026178 k( 105) = ( 0.4107143 0.3392857 0.7500000), wk = 0.0026178 k( 106) = ( 0.4047619 0.3452381 0.7500000), wk = 0.0026178 k( 107) = ( 0.3988095 0.3511905 0.7500000), wk = 0.0026178 k( 108) = ( 0.3928571 0.3571429 0.7500000), wk = 0.0026178 k( 109) = ( 0.3869048 0.3630952 0.7500000), wk = 0.0026178 k( 110) = ( 0.3809524 0.3690476 0.7500000), wk = 0.0026178 k( 111) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0026178 k( 112) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0026178 k( 113) = ( 0.3688525 0.3688525 0.7377049), wk = 0.0026178 k( 114) = ( 0.3627049 0.3627049 0.7254098), wk = 0.0026178 k( 115) = ( 0.3565574 0.3565574 0.7131148), wk = 0.0026178 k( 116) = ( 0.3504098 0.3504098 0.7008197), wk = 0.0026178 k( 117) = ( 0.3442623 0.3442623 0.6885246), wk = 0.0026178 k( 118) = ( 0.3381148 0.3381148 0.6762295), wk = 0.0026178 k( 119) = ( 0.3319672 0.3319672 0.6639344), wk = 0.0026178 k( 120) = ( 0.3258197 0.3258197 0.6516393), wk = 0.0026178 k( 121) = ( 0.3196721 0.3196721 0.6393443), wk = 0.0026178 k( 122) = ( 0.3135246 0.3135246 0.6270492), wk = 0.0026178 k( 123) = ( 0.3073770 0.3073771 0.6147541), wk = 0.0026178 k( 124) = ( 0.3012295 0.3012295 0.6024590), wk = 0.0026178 k( 125) = ( 0.2950820 0.2950820 0.5901639), wk = 0.0026178 k( 126) = ( 0.2889344 0.2889344 0.5778688), wk = 0.0026178 k( 127) = ( 0.2827869 0.2827869 0.5655738), wk = 0.0026178 k( 128) = ( 0.2766393 0.2766393 0.5532787), wk = 0.0026178 k( 129) = ( 0.2704918 0.2704918 0.5409836), wk = 0.0026178 k( 130) = ( 0.2643443 0.2643443 0.5286885), wk = 0.0026178 k( 131) = ( 0.2581967 0.2581967 0.5163934), wk = 0.0026178 k( 132) = ( 0.2520492 0.2520492 0.5040984), wk = 0.0026178 k( 133) = ( 0.2459016 0.2459016 0.4918033), wk = 0.0026178 k( 134) = ( 0.2397541 0.2397541 0.4795082), wk = 0.0026178 k( 135) = ( 0.2336066 0.2336066 0.4672131), wk = 0.0026178 k( 136) = ( 0.2274590 0.2274590 0.4549180), wk = 0.0026178 k( 137) = ( 0.2213115 0.2213115 0.4426230), wk = 0.0026178 k( 138) = ( 0.2151639 0.2151639 0.4303279), wk = 0.0026178 k( 139) = ( 0.2090164 0.2090164 0.4180328), wk = 0.0026178 k( 140) = ( 0.2028688 0.2028688 0.4057377), wk = 0.0026178 k( 141) = ( 0.1967213 0.1967213 0.3934426), wk = 0.0026178 k( 142) = ( 0.1905738 0.1905738 0.3811475), wk = 0.0026178 k( 143) = ( 0.1844262 0.1844262 0.3688525), wk = 0.0026178 k( 144) = ( 0.1782787 0.1782787 0.3565574), wk = 0.0026178 k( 145) = ( 0.1721312 0.1721312 0.3442623), wk = 0.0026178 k( 146) = ( 0.1659836 0.1659836 0.3319672), wk = 0.0026178 k( 147) = ( 0.1598361 0.1598361 0.3196721), wk = 0.0026178 k( 148) = ( 0.1536885 0.1536885 0.3073770), wk = 0.0026178 k( 149) = ( 0.1475410 0.1475410 0.2950820), wk = 0.0026178 k( 150) = ( 0.1413934 0.1413934 0.2827869), wk = 0.0026178 k( 151) = ( 0.1352459 0.1352459 0.2704918), wk = 0.0026178 k( 152) = ( 0.1290984 0.1290984 0.2581967), wk = 0.0026178 k( 153) = ( 0.1229508 0.1229508 0.2459016), wk = 0.0026178 k( 154) = ( 0.1168033 0.1168033 0.2336066), wk = 0.0026178 k( 155) = ( 0.1106557 0.1106557 0.2213115), wk = 0.0026178 k( 156) = ( 0.1045082 0.1045082 0.2090164), wk = 0.0026178 k( 157) = ( 0.0983607 0.0983607 0.1967213), wk = 0.0026178 k( 158) = ( 0.0922131 0.0922131 0.1844262), wk = 0.0026178 k( 159) = ( 0.0860656 0.0860656 0.1721312), wk = 0.0026178 k( 160) = ( 0.0799180 0.0799180 0.1598361), wk = 0.0026178 k( 161) = ( 0.0737705 0.0737705 0.1475410), wk = 0.0026178 k( 162) = ( 0.0676230 0.0676230 0.1352459), wk = 0.0026178 k( 163) = ( 0.0614754 0.0614754 0.1229508), wk = 0.0026178 k( 164) = ( 0.0553279 0.0553279 0.1106557), wk = 0.0026178 k( 165) = ( 0.0491803 0.0491803 0.0983607), wk = 0.0026178 k( 166) = ( 0.0430328 0.0430328 0.0860656), wk = 0.0026178 k( 167) = ( 0.0368853 0.0368853 0.0737705), wk = 0.0026178 k( 168) = ( 0.0307377 0.0307377 0.0614754), wk = 0.0026178 k( 169) = ( 0.0245902 0.0245902 0.0491803), wk = 0.0026178 k( 170) = ( 0.0184426 0.0184426 0.0368853), wk = 0.0026178 k( 171) = ( 0.0122951 0.0122951 0.0245902), wk = 0.0026178 k( 172) = ( 0.0061475 0.0061475 0.0122951), wk = 0.0026178 k( 173) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026178 k( 174) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026178 k( 175) = ( 0.0100000 0.0100000 0.0100000), wk = 0.0026178 k( 176) = ( 0.0200000 0.0200000 0.0200000), wk = 0.0026178 k( 177) = ( 0.0300000 0.0300000 0.0300000), wk = 0.0026178 k( 178) = ( 0.0400000 0.0400000 0.0400000), wk = 0.0026178 k( 179) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0026178 k( 180) = ( 0.0600000 0.0600000 0.0600000), wk = 0.0026178 k( 181) = ( 0.0700000 0.0700000 0.0700000), wk = 0.0026178 k( 182) = ( 0.0800000 0.0800000 0.0800000), wk = 0.0026178 k( 183) = ( 0.0900000 0.0900000 0.0900000), wk = 0.0026178 k( 184) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0026178 k( 185) = ( 0.1100000 0.1100000 0.1100000), wk = 0.0026178 k( 186) = ( 0.1200000 0.1200000 0.1200000), wk = 0.0026178 k( 187) = ( 0.1300000 0.1300000 0.1300000), wk = 0.0026178 k( 188) = ( 0.1400000 0.1400000 0.1400000), wk = 0.0026178 k( 189) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0026178 k( 190) = ( 0.1600000 0.1600000 0.1600000), wk = 0.0026178 k( 191) = ( 0.1700000 0.1700000 0.1700000), wk = 0.0026178 k( 192) = ( 0.1800000 0.1800000 0.1800000), wk = 0.0026178 k( 193) = ( 0.1900000 0.1900000 0.1900000), wk = 0.0026178 k( 194) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0026178 k( 195) = ( 0.2100000 0.2100000 0.2100000), wk = 0.0026178 k( 196) = ( 0.2200000 0.2200000 0.2200000), wk = 0.0026178 k( 197) = ( 0.2300000 0.2300000 0.2300000), wk = 0.0026178 k( 198) = ( 0.2400000 0.2400000 0.2400000), wk = 0.0026178 k( 199) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0026178 k( 200) = ( 0.2600000 0.2600000 0.2600000), wk = 0.0026178 k( 201) = ( 0.2700000 0.2700000 0.2700000), wk = 0.0026178 k( 202) = ( 0.2800000 0.2800000 0.2800000), wk = 0.0026178 k( 203) = ( 0.2900000 0.2900000 0.2900000), wk = 0.0026178 k( 204) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0026178 k( 205) = ( 0.3100000 0.3100000 0.3100000), wk = 0.0026178 k( 206) = ( 0.3200000 0.3200000 0.3200000), wk = 0.0026178 k( 207) = ( 0.3300000 0.3300000 0.3300000), wk = 0.0026178 k( 208) = ( 0.3400000 0.3400000 0.3400000), wk = 0.0026178 k( 209) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0026178 k( 210) = ( 0.3600000 0.3600000 0.3600000), wk = 0.0026178 k( 211) = ( 0.3700000 0.3700000 0.3700000), wk = 0.0026178 k( 212) = ( 0.3800000 0.3800000 0.3800000), wk = 0.0026178 k( 213) = ( 0.3900000 0.3900000 0.3900000), wk = 0.0026178 k( 214) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0026178 k( 215) = ( 0.4100000 0.4100000 0.4100000), wk = 0.0026178 k( 216) = ( 0.4200000 0.4200000 0.4200000), wk = 0.0026178 k( 217) = ( 0.4300000 0.4300000 0.4300000), wk = 0.0026178 k( 218) = ( 0.4400000 0.4400000 0.4400000), wk = 0.0026178 k( 219) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0026178 k( 220) = ( 0.4600000 0.4600000 0.4600000), wk = 0.0026178 k( 221) = ( 0.4700000 0.4700000 0.4700000), wk = 0.0026178 k( 222) = ( 0.4800000 0.4800000 0.4800000), wk = 0.0026178 k( 223) = ( 0.4900000 0.4900000 0.4900000), wk = 0.0026178 k( 224) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026178 k( 225) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026178 k( 226) = ( 0.5035714 0.4928571 0.5035714), wk = 0.0026178 k( 227) = ( 0.5071429 0.4857143 0.5071429), wk = 0.0026178 k( 228) = ( 0.5107143 0.4785714 0.5107143), wk = 0.0026178 k( 229) = ( 0.5142857 0.4714286 0.5142857), wk = 0.0026178 k( 230) = ( 0.5178571 0.4642857 0.5178571), wk = 0.0026178 k( 231) = ( 0.5214286 0.4571429 0.5214286), wk = 0.0026178 k( 232) = ( 0.5250000 0.4500000 0.5250000), wk = 0.0026178 k( 233) = ( 0.5285714 0.4428571 0.5285714), wk = 0.0026178 k( 234) = ( 0.5321429 0.4357143 0.5321429), wk = 0.0026178 k( 235) = ( 0.5357143 0.4285714 0.5357143), wk = 0.0026178 k( 236) = ( 0.5392857 0.4214286 0.5392857), wk = 0.0026178 k( 237) = ( 0.5428571 0.4142857 0.5428571), wk = 0.0026178 k( 238) = ( 0.5464286 0.4071429 0.5464286), wk = 0.0026178 k( 239) = ( 0.5500000 0.4000000 0.5500000), wk = 0.0026178 k( 240) = ( 0.5535714 0.3928571 0.5535714), wk = 0.0026178 k( 241) = ( 0.5571429 0.3857143 0.5571429), wk = 0.0026178 k( 242) = ( 0.5607143 0.3785714 0.5607143), wk = 0.0026178 k( 243) = ( 0.5642857 0.3714286 0.5642857), wk = 0.0026178 k( 244) = ( 0.5678571 0.3642857 0.5678571), wk = 0.0026178 k( 245) = ( 0.5714286 0.3571429 0.5714286), wk = 0.0026178 k( 246) = ( 0.5750000 0.3500000 0.5750000), wk = 0.0026178 k( 247) = ( 0.5785714 0.3428571 0.5785714), wk = 0.0026178 k( 248) = ( 0.5821429 0.3357143 0.5821429), wk = 0.0026178 k( 249) = ( 0.5857143 0.3285714 0.5857143), wk = 0.0026178 k( 250) = ( 0.5892857 0.3214286 0.5892857), wk = 0.0026178 k( 251) = ( 0.5928571 0.3142857 0.5928571), wk = 0.0026178 k( 252) = ( 0.5964286 0.3071429 0.5964286), wk = 0.0026178 k( 253) = ( 0.6000000 0.3000000 0.6000000), wk = 0.0026178 k( 254) = ( 0.6035714 0.2928571 0.6035714), wk = 0.0026178 k( 255) = ( 0.6071429 0.2857143 0.6071429), wk = 0.0026178 k( 256) = ( 0.6107143 0.2785714 0.6107143), wk = 0.0026178 k( 257) = ( 0.6142857 0.2714286 0.6142857), wk = 0.0026178 k( 258) = ( 0.6178571 0.2642857 0.6178571), wk = 0.0026178 k( 259) = ( 0.6214286 0.2571429 0.6214286), wk = 0.0026178 k( 260) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0026178 k( 261) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0026178 k( 262) = ( 0.6190476 0.2500000 0.6309524), wk = 0.0026178 k( 263) = ( 0.6130952 0.2500000 0.6369048), wk = 0.0026178 k( 264) = ( 0.6071429 0.2500000 0.6428571), wk = 0.0026178 k( 265) = ( 0.6011905 0.2500000 0.6488095), wk = 0.0026178 k( 266) = ( 0.5952381 0.2500000 0.6547619), wk = 0.0026178 k( 267) = ( 0.5892857 0.2500000 0.6607143), wk = 0.0026178 k( 268) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0026178 k( 269) = ( 0.5773810 0.2500000 0.6726190), wk = 0.0026178 k( 270) = ( 0.5714286 0.2500000 0.6785714), wk = 0.0026178 k( 271) = ( 0.5654762 0.2500000 0.6845238), wk = 0.0026178 k( 272) = ( 0.5595238 0.2500000 0.6904762), wk = 0.0026178 k( 273) = ( 0.5535714 0.2500000 0.6964286), wk = 0.0026178 k( 274) = ( 0.5476190 0.2500000 0.7023810), wk = 0.0026178 k( 275) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0026178 k( 276) = ( 0.5357143 0.2500000 0.7142857), wk = 0.0026178 k( 277) = ( 0.5297619 0.2500000 0.7202381), wk = 0.0026178 k( 278) = ( 0.5238095 0.2500000 0.7261905), wk = 0.0026178 k( 279) = ( 0.5178571 0.2500000 0.7321429), wk = 0.0026178 k( 280) = ( 0.5119048 0.2500000 0.7380952), wk = 0.0026178 k( 281) = ( 0.5059524 0.2500000 0.7440476), wk = 0.0026178 k( 282) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026178 k( 283) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026178 k( 284) = ( 0.5000000 0.2560976 0.7439024), wk = 0.0026178 k( 285) = ( 0.5000000 0.2621951 0.7378049), wk = 0.0026178 k( 286) = ( 0.5000000 0.2682927 0.7317073), wk = 0.0026178 k( 287) = ( 0.5000000 0.2743902 0.7256098), wk = 0.0026178 k( 288) = ( 0.5000000 0.2804878 0.7195122), wk = 0.0026178 k( 289) = ( 0.5000000 0.2865854 0.7134146), wk = 0.0026178 k( 290) = ( 0.5000000 0.2926829 0.7073171), wk = 0.0026178 k( 291) = ( 0.5000000 0.2987805 0.7012195), wk = 0.0026178 k( 292) = ( 0.5000000 0.3048781 0.6951219), wk = 0.0026178 k( 293) = ( 0.5000000 0.3109756 0.6890244), wk = 0.0026178 k( 294) = ( 0.5000000 0.3170732 0.6829268), wk = 0.0026178 k( 295) = ( 0.5000000 0.3231707 0.6768293), wk = 0.0026178 k( 296) = ( 0.5000000 0.3292683 0.6707317), wk = 0.0026178 k( 297) = ( 0.5000000 0.3353659 0.6646342), wk = 0.0026178 k( 298) = ( 0.5000000 0.3414634 0.6585366), wk = 0.0026178 k( 299) = ( 0.5000000 0.3475610 0.6524390), wk = 0.0026178 k( 300) = ( 0.5000000 0.3536585 0.6463415), wk = 0.0026178 k( 301) = ( 0.5000000 0.3597561 0.6402439), wk = 0.0026178 k( 302) = ( 0.5000000 0.3658537 0.6341463), wk = 0.0026178 k( 303) = ( 0.5000000 0.3719512 0.6280488), wk = 0.0026178 k( 304) = ( 0.5000000 0.3780488 0.6219512), wk = 0.0026178 k( 305) = ( 0.5000000 0.3841463 0.6158537), wk = 0.0026178 k( 306) = ( 0.5000000 0.3902439 0.6097561), wk = 0.0026178 k( 307) = ( 0.5000000 0.3963415 0.6036585), wk = 0.0026178 k( 308) = ( 0.5000000 0.4024390 0.5975610), wk = 0.0026178 k( 309) = ( 0.5000000 0.4085366 0.5914634), wk = 0.0026178 k( 310) = ( 0.5000000 0.4146342 0.5853658), wk = 0.0026178 k( 311) = ( 0.5000000 0.4207317 0.5792683), wk = 0.0026178 k( 312) = ( 0.5000000 0.4268293 0.5731707), wk = 0.0026178 k( 313) = ( 0.5000000 0.4329268 0.5670732), wk = 0.0026178 k( 314) = ( 0.5000000 0.4390244 0.5609756), wk = 0.0026178 k( 315) = ( 0.5000000 0.4451220 0.5548781), wk = 0.0026178 k( 316) = ( 0.5000000 0.4512195 0.5487805), wk = 0.0026178 k( 317) = ( 0.5000000 0.4573171 0.5426829), wk = 0.0026178 k( 318) = ( 0.5000000 0.4634146 0.5365854), wk = 0.0026178 k( 319) = ( 0.5000000 0.4695122 0.5304878), wk = 0.0026178 k( 320) = ( 0.5000000 0.4756098 0.5243902), wk = 0.0026178 k( 321) = ( 0.5000000 0.4817073 0.5182927), wk = 0.0026178 k( 322) = ( 0.5000000 0.4878049 0.5121951), wk = 0.0026178 k( 323) = ( 0.5000000 0.4939024 0.5060976), wk = 0.0026178 k( 324) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026178 k( 325) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026178 k( 326) = ( 0.4964286 0.4964286 0.5071429), wk = 0.0026178 k( 327) = ( 0.4928571 0.4928571 0.5142857), wk = 0.0026178 k( 328) = ( 0.4892857 0.4892857 0.5214286), wk = 0.0026178 k( 329) = ( 0.4857143 0.4857143 0.5285714), wk = 0.0026178 k( 330) = ( 0.4821429 0.4821429 0.5357143), wk = 0.0026178 k( 331) = ( 0.4785714 0.4785714 0.5428571), wk = 0.0026178 k( 332) = ( 0.4750000 0.4750000 0.5500000), wk = 0.0026178 k( 333) = ( 0.4714286 0.4714286 0.5571429), wk = 0.0026178 k( 334) = ( 0.4678571 0.4678571 0.5642857), wk = 0.0026178 k( 335) = ( 0.4642857 0.4642857 0.5714286), wk = 0.0026178 k( 336) = ( 0.4607143 0.4607143 0.5785714), wk = 0.0026178 k( 337) = ( 0.4571429 0.4571429 0.5857143), wk = 0.0026178 k( 338) = ( 0.4535714 0.4535714 0.5928571), wk = 0.0026178 k( 339) = ( 0.4500000 0.4500000 0.6000000), wk = 0.0026178 k( 340) = ( 0.4464286 0.4464286 0.6071429), wk = 0.0026178 k( 341) = ( 0.4428571 0.4428571 0.6142857), wk = 0.0026178 k( 342) = ( 0.4392857 0.4392857 0.6214286), wk = 0.0026178 k( 343) = ( 0.4357143 0.4357143 0.6285714), wk = 0.0026178 k( 344) = ( 0.4321429 0.4321429 0.6357143), wk = 0.0026178 k( 345) = ( 0.4285714 0.4285714 0.6428571), wk = 0.0026178 k( 346) = ( 0.4250000 0.4250000 0.6500000), wk = 0.0026178 k( 347) = ( 0.4214286 0.4214286 0.6571429), wk = 0.0026178 k( 348) = ( 0.4178571 0.4178571 0.6642857), wk = 0.0026178 k( 349) = ( 0.4142857 0.4142857 0.6714286), wk = 0.0026178 k( 350) = ( 0.4107143 0.4107143 0.6785714), wk = 0.0026178 k( 351) = ( 0.4071429 0.4071429 0.6857143), wk = 0.0026178 k( 352) = ( 0.4035714 0.4035714 0.6928571), wk = 0.0026178 k( 353) = ( 0.4000000 0.4000000 0.7000000), wk = 0.0026178 k( 354) = ( 0.3964286 0.3964286 0.7071429), wk = 0.0026178 k( 355) = ( 0.3928571 0.3928571 0.7142857), wk = 0.0026178 k( 356) = ( 0.3892857 0.3892857 0.7214286), wk = 0.0026178 k( 357) = ( 0.3857143 0.3857143 0.7285714), wk = 0.0026178 k( 358) = ( 0.3821429 0.3821429 0.7357143), wk = 0.0026178 k( 359) = ( 0.3785714 0.3785714 0.7428571), wk = 0.0026178 k( 360) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0026178 k( 361) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0026178 k( 362) = ( 0.6190476 0.2380952 0.6190476), wk = 0.0026178 k( 363) = ( 0.6130952 0.2261905 0.6130952), wk = 0.0026178 k( 364) = ( 0.6071429 0.2142857 0.6071429), wk = 0.0026178 k( 365) = ( 0.6011905 0.2023810 0.6011905), wk = 0.0026178 k( 366) = ( 0.5952381 0.1904762 0.5952381), wk = 0.0026178 k( 367) = ( 0.5892857 0.1785714 0.5892857), wk = 0.0026178 k( 368) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0026178 k( 369) = ( 0.5773810 0.1547619 0.5773810), wk = 0.0026178 k( 370) = ( 0.5714286 0.1428571 0.5714286), wk = 0.0026178 k( 371) = ( 0.5654762 0.1309524 0.5654762), wk = 0.0026178 k( 372) = ( 0.5595238 0.1190476 0.5595238), wk = 0.0026178 k( 373) = ( 0.5535714 0.1071429 0.5535714), wk = 0.0026178 k( 374) = ( 0.5476190 0.0952381 0.5476190), wk = 0.0026178 k( 375) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0026178 k( 376) = ( 0.5357143 0.0714286 0.5357143), wk = 0.0026178 k( 377) = ( 0.5297619 0.0595238 0.5297619), wk = 0.0026178 k( 378) = ( 0.5238095 0.0476191 0.5238095), wk = 0.0026178 k( 379) = ( 0.5178571 0.0357143 0.5178571), wk = 0.0026178 k( 380) = ( 0.5119048 0.0238095 0.5119048), wk = 0.0026178 k( 381) = ( 0.5059524 0.0119048 0.5059524), wk = 0.0026178 k( 382) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0026178 Dense grid: 39597 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 282, 18) NL pseudopotentials 0.06 Mb ( 141, 28) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1099) G-vector shells 0.00 Mb ( 332) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.31 Mb ( 282, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 28, 2, 18) The potential is recalculated from file : ./LiBr.save/charge-density.dat Starting wfc are 18 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.6 secs Computing kpt #: 2 total cpu time spent up to now is 2.8 secs Computing kpt #: 3 total cpu time spent up to now is 2.9 secs Computing kpt #: 4 total cpu time spent up to now is 3.1 secs Computing kpt #: 5 total cpu time spent up to now is 3.2 secs Computing kpt #: 6 total cpu time spent up to now is 3.3 secs Computing kpt #: 7 total cpu time spent up to now is 3.5 secs Computing kpt #: 8 total cpu time spent up to now is 3.6 secs Computing kpt #: 9 total cpu time spent up to now is 3.8 secs Computing kpt #: 10 total cpu time spent up to now is 4.0 secs Computing kpt #: 11 total cpu time spent up to now is 4.1 secs Computing kpt #: 12 total cpu time spent up to now is 4.3 secs Computing kpt #: 13 total cpu time spent up to now is 4.4 secs Computing kpt #: 14 total cpu time spent up to now is 4.6 secs Computing kpt #: 15 total cpu time spent up to now is 4.8 secs Computing kpt #: 16 total cpu time spent up to now is 4.9 secs Computing kpt #: 17 total cpu time spent up to now is 5.0 secs Computing kpt #: 18 total cpu time spent up to now is 5.2 secs Computing kpt #: 19 total cpu time spent up to now is 5.3 secs Computing kpt #: 20 total cpu time spent up to now is 5.5 secs Computing kpt #: 21 total cpu time spent up to now is 5.6 secs Computing kpt #: 22 total cpu time spent up to now is 5.7 secs Computing kpt #: 23 total cpu time spent up to now is 5.8 secs Computing kpt #: 24 total cpu time spent up to now is 6.0 secs Computing kpt #: 25 total cpu time spent up to now is 6.1 secs Computing kpt #: 26 total cpu time spent up to now is 6.2 secs Computing kpt #: 27 total cpu time spent up to now is 6.3 secs Computing kpt #: 28 total cpu time spent up to now is 6.4 secs Computing kpt #: 29 total cpu time spent up to now is 6.5 secs Computing kpt #: 30 total cpu time spent up to now is 6.7 secs Computing kpt #: 31 total cpu time spent up 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spent up to now is 8.9 secs Computing kpt #: 48 total cpu time spent up to now is 9.0 secs Computing kpt #: 49 total cpu time spent up to now is 9.2 secs Computing kpt #: 50 total cpu time spent up to now is 9.3 secs Computing kpt #: 51 total cpu time spent up to now is 9.4 secs Computing kpt #: 52 total cpu time spent up to now is 9.6 secs Computing kpt #: 53 total cpu time spent up to now is 9.7 secs Computing kpt #: 54 total cpu time spent up to now is 9.8 secs Computing kpt #: 55 total cpu time spent up to now is 10.0 secs Computing kpt #: 56 total cpu time spent up to now is 10.1 secs Computing kpt #: 57 total cpu time spent up to now is 10.2 secs Computing kpt #: 58 total cpu time spent up to now is 10.3 secs Computing kpt #: 59 total cpu time spent up to now is 10.4 secs Computing kpt #: 60 total cpu time spent up to now is 10.6 secs Computing kpt #: 61 total cpu time spent up to now is 10.7 secs Computing kpt #: 62 total cpu time spent up to now is 10.8 secs Computing kpt #: 63 total cpu time spent up to now is 10.9 secs Computing kpt #: 64 total cpu time spent up to now is 11.1 secs Computing kpt #: 65 total cpu time spent up to now is 11.2 secs Computing kpt #: 66 total cpu time spent up to now is 11.3 secs Computing kpt #: 67 total cpu time spent up to now is 11.4 secs Computing kpt #: 68 total cpu time spent up to now is 11.5 secs Computing kpt #: 69 total cpu time spent up to now is 11.6 secs Computing kpt #: 70 total cpu time spent up to now is 11.7 secs Computing kpt #: 71 total cpu time spent up to now is 11.8 secs Computing kpt #: 72 total cpu time spent up to now is 12.0 secs Computing kpt #: 73 total cpu time spent up to now is 12.1 secs Computing kpt #: 74 total cpu time spent up to now is 12.2 secs Computing kpt #: 75 total cpu time spent up to now is 12.3 secs Computing kpt #: 76 total cpu time spent up to now is 12.4 secs Computing kpt #: 77 total cpu time spent up to now is 12.5 secs Computing kpt #: 78 total cpu time spent up to now is 12.6 secs Computing kpt #: 79 total cpu time spent up to now is 12.7 secs Computing kpt #: 80 total cpu time spent up to now is 12.8 secs Computing kpt #: 81 total cpu time spent up to now is 12.9 secs Computing kpt #: 82 total cpu time spent up to now is 13.0 secs Computing kpt #: 83 total cpu time spent up to now is 13.1 secs Computing kpt #: 84 total cpu time spent up to now is 13.2 secs Computing kpt #: 85 total cpu time spent up to now is 13.3 secs Computing kpt #: 86 total cpu time spent up to now is 13.4 secs Computing kpt #: 87 total cpu time spent up to now is 13.5 secs Computing kpt #: 88 total cpu time spent up to now is 13.6 secs Computing kpt #: 89 total cpu time spent up to now is 13.7 secs Computing kpt #: 90 total cpu time spent up to now is 13.8 secs Computing kpt #: 91 total cpu time spent up to now is 14.0 secs Computing kpt #: 92 total cpu time spent up to now is 14.1 secs Computing kpt #: 93 total cpu time spent up to now is 14.2 secs Computing kpt #: 94 total cpu time spent up to now is 14.3 secs Computing kpt #: 95 total cpu time spent up to now is 14.4 secs Computing kpt #: 96 total cpu time spent up to now is 14.5 secs Computing kpt #: 97 total cpu time spent up to now is 14.6 secs Computing kpt #: 98 total cpu time spent up to now is 14.7 secs Computing kpt #: 99 total cpu time spent up to now is 14.8 secs Computing kpt #: 100 total cpu time spent up to now is 14.9 secs Computing kpt #: 101 total cpu time spent up to now is 15.0 secs Computing kpt #: 102 total cpu time spent up to now is 15.1 secs Computing kpt #: 103 total cpu time spent up to now is 15.3 secs Computing kpt #: 104 total cpu time spent up to now is 15.4 secs Computing kpt #: 105 total cpu time spent up to now is 15.5 secs Computing kpt #: 106 total cpu time spent up to now is 15.6 secs Computing kpt #: 107 total cpu time spent up to now is 15.7 secs Computing kpt #: 108 total cpu time spent up to now is 15.8 secs Computing kpt #: 109 total cpu time spent up to now is 15.9 secs Computing kpt #: 110 total cpu time spent up to now is 16.0 secs Computing kpt #: 111 total cpu time spent up to now is 16.1 secs Computing kpt #: 112 total cpu time spent up to now is 16.2 secs Computing kpt #: 113 total cpu time spent up to now is 16.3 secs Computing kpt #: 114 total cpu time spent up to now is 16.5 secs Computing kpt #: 115 total cpu time spent up to now is 16.6 secs Computing kpt #: 116 total cpu time spent up to now is 16.7 secs Computing kpt #: 117 total cpu time spent up to now is 16.8 secs Computing kpt #: 118 total cpu time spent up to now is 16.9 secs Computing kpt #: 119 total cpu time spent up to now is 17.0 secs Computing kpt #: 120 total cpu time spent up to now is 17.1 secs Computing kpt #: 121 total cpu time spent up to now is 17.2 secs Computing kpt #: 122 total cpu time spent up to now is 17.3 secs Computing kpt #: 123 total cpu time spent up to now is 17.4 secs Computing kpt #: 124 total cpu time spent up to now is 17.5 secs Computing kpt #: 125 total cpu time spent up to now is 17.6 secs Computing kpt #: 126 total cpu time spent up to now is 17.7 secs Computing kpt #: 127 total cpu time spent up to now is 17.8 secs Computing kpt #: 128 total cpu time spent up to now is 17.9 secs Computing kpt #: 129 total cpu time spent up to now is 18.0 secs Computing kpt #: 130 total cpu time spent up to now is 18.1 secs Computing kpt #: 131 total cpu time spent up to now is 18.2 secs Computing kpt #: 132 total cpu time spent up to now is 18.3 secs Computing kpt #: 133 total cpu time spent up to now is 18.4 secs Computing kpt #: 134 total cpu time spent up to now is 18.5 secs Computing kpt #: 135 total cpu time spent up to now is 18.6 secs Computing kpt #: 136 total cpu time spent up to now is 18.7 secs Computing kpt #: 137 total cpu time spent up to now is 18.8 secs Computing kpt #: 138 total cpu time spent up to now is 18.9 secs Computing kpt #: 139 total cpu time spent up to now is 19.0 secs Computing kpt #: 140 total cpu time spent up to now is 19.1 secs Computing kpt #: 141 total cpu time spent up to now is 19.2 secs Computing kpt #: 142 total cpu time spent up to now is 19.3 secs Computing kpt #: 143 total cpu time spent up to now is 19.4 secs Computing kpt #: 144 total cpu time spent up to now is 19.5 secs Computing kpt #: 145 total cpu time spent up to now is 19.6 secs Computing kpt #: 146 total cpu time spent up to now is 19.7 secs Computing kpt #: 147 total cpu time spent up to now is 19.8 secs Computing kpt #: 148 total cpu time spent up to now is 20.0 secs Computing kpt #: 149 total cpu time spent up to now is 20.1 secs Computing kpt #: 150 total cpu time spent up to now is 20.2 secs Computing kpt #: 151 total cpu time spent up to now is 20.3 secs Computing kpt #: 152 total cpu time spent up to now is 20.4 secs Computing kpt #: 153 total cpu time spent up to now is 20.5 secs Computing kpt #: 154 total cpu time spent up to now is 20.6 secs Computing kpt #: 155 total cpu time spent up to now is 20.7 secs Computing kpt #: 156 total cpu time spent up to now is 20.8 secs Computing kpt #: 157 total cpu time spent up to now is 21.0 secs Computing kpt #: 158 total cpu time spent up to now is 21.1 secs Computing kpt #: 159 total cpu time spent up to now is 21.2 secs Computing kpt #: 160 total cpu time spent up to now is 21.4 secs Computing kpt #: 161 total cpu time spent up to now is 21.5 secs Computing kpt #: 162 total cpu time spent up to now is 21.6 secs Computing kpt #: 163 total cpu time spent up to now is 21.8 secs Computing kpt #: 164 total cpu time spent up to now is 21.9 secs Computing kpt #: 165 total cpu time spent up to now is 22.1 secs Computing kpt #: 166 total cpu time spent up to now is 22.2 secs Computing kpt #: 167 total cpu time spent up to now is 22.4 secs Computing kpt #: 168 total cpu time spent up to now is 22.5 secs Computing kpt #: 169 total cpu time spent up to now is 22.7 secs Computing kpt #: 170 total cpu time spent up to now is 22.8 secs Computing kpt #: 171 total cpu time spent up to now is 22.9 secs Computing kpt #: 172 total cpu time spent up to now is 23.1 secs Computing kpt #: 173 total cpu time spent up to now is 23.2 secs Computing kpt #: 174 total cpu time spent up to now is 23.4 secs Computing kpt #: 175 total cpu time spent up to now is 23.5 secs Computing kpt #: 176 total cpu time spent up to now is 23.6 secs Computing kpt #: 177 total cpu time spent up to now is 23.8 secs Computing kpt #: 178 total cpu time spent up to now is 23.9 secs Computing kpt #: 179 total cpu time spent up to now is 24.0 secs Computing kpt #: 180 total cpu time spent up to now is 24.2 secs Computing kpt #: 181 total cpu time spent up to now is 24.3 secs Computing kpt #: 182 total cpu time spent up to now is 24.5 secs Computing kpt #: 183 total cpu time spent up to now is 24.6 secs Computing kpt #: 184 total cpu time spent up to now is 24.7 secs Computing kpt #: 185 total cpu time spent up to now is 24.9 secs Computing kpt #: 186 total cpu time spent up to now is 25.0 secs Computing kpt #: 187 total cpu time spent up to now is 25.1 secs Computing kpt #: 188 total cpu time spent up to now is 25.3 secs Computing kpt #: 189 total cpu time spent up to now is 25.4 secs Computing kpt #: 190 total cpu time spent up to now is 25.5 secs Computing kpt #: 191 total cpu time spent up to now is 25.6 secs Computing kpt #: 192 total cpu time spent up to now is 25.7 secs Computing kpt #: 193 total cpu time spent up to now is 25.8 secs Computing kpt #: 194 total cpu time spent up to now is 26.0 secs Computing kpt #: 195 total cpu time spent up to now is 26.1 secs Computing kpt #: 196 total cpu time spent up to now is 26.2 secs Computing kpt #: 197 total cpu time spent up to now is 26.3 secs Computing kpt #: 198 total cpu time spent up to now is 26.4 secs Computing kpt #: 199 total cpu time spent up to now is 26.5 secs Computing kpt #: 200 total cpu time spent up to now is 26.6 secs Computing kpt #: 201 total cpu time spent up to now is 26.7 secs Computing kpt #: 202 total cpu time spent up to now is 26.8 secs Computing kpt #: 203 total cpu time spent up to now is 26.9 secs Computing kpt #: 204 total cpu time spent up to now is 27.0 secs Computing kpt #: 205 total cpu time spent up to now is 27.1 secs Computing kpt #: 206 total cpu time spent up to now is 27.2 secs Computing kpt #: 207 total cpu time spent up to now is 27.4 secs Computing kpt #: 208 total cpu time spent up to now is 27.5 secs Computing kpt #: 209 total cpu time spent up to now is 27.6 secs Computing kpt #: 210 total cpu time spent up to now is 27.7 secs Computing kpt #: 211 total cpu time spent up to now is 27.8 secs Computing kpt #: 212 total cpu time spent up to now is 27.9 secs Computing kpt #: 213 total cpu time spent up to now is 28.0 secs Computing kpt #: 214 total cpu time spent up to now is 28.1 secs Computing kpt #: 215 total cpu time spent up to now is 28.2 secs Computing kpt #: 216 total cpu time spent up to now is 28.3 secs Computing kpt #: 217 total cpu time spent up to now is 28.4 secs Computing kpt #: 218 total cpu time spent up to now is 28.5 secs Computing kpt #: 219 total cpu time spent up to now is 28.6 secs Computing kpt #: 220 total cpu time spent up to now is 28.7 secs Computing kpt #: 221 total cpu time spent up to now is 28.8 secs Computing kpt #: 222 total cpu time spent up to now is 28.9 secs Computing kpt #: 223 total cpu time spent up to now is 29.0 secs Computing kpt #: 224 total cpu time spent up to now is 29.1 secs Computing kpt #: 225 total cpu time spent up to now is 29.2 secs Computing kpt #: 226 total cpu time spent up to now is 29.3 secs Computing kpt #: 227 total cpu time spent up to now is 29.4 secs Computing kpt #: 228 total cpu time spent up to now is 29.5 secs Computing kpt #: 229 total cpu time spent up to now is 29.6 secs Computing kpt #: 230 total cpu time spent up to now is 29.7 secs Computing kpt #: 231 total cpu time spent up to now is 29.8 secs Computing kpt #: 232 total cpu time spent up to now is 29.9 secs Computing kpt #: 233 total cpu time spent up to now is 30.0 secs Computing kpt #: 234 total cpu time spent up to now is 30.2 secs Computing kpt #: 235 total cpu time spent up to now is 30.3 secs Computing kpt #: 236 total cpu time spent up to now is 30.4 secs Computing kpt #: 237 total cpu time spent up to now is 30.5 secs Computing kpt #: 238 total cpu time spent up to now is 30.6 secs Computing kpt #: 239 total cpu time spent up to now is 30.7 secs Computing kpt #: 240 total cpu time spent up to now is 30.8 secs Computing kpt #: 241 total cpu time spent up to now is 30.9 secs Computing kpt #: 242 total cpu time spent up to now is 31.0 secs Computing kpt #: 243 total cpu time spent up to now is 31.1 secs Computing kpt #: 244 total cpu time spent up to now is 31.2 secs Computing kpt #: 245 total cpu time spent up to now is 31.3 secs Computing kpt #: 246 total cpu time spent up to now is 31.4 secs Computing kpt #: 247 total cpu time spent up to now is 31.5 secs Computing kpt #: 248 total cpu time spent up to now is 31.6 secs Computing kpt #: 249 total cpu time spent up to now is 31.7 secs Computing kpt #: 250 total cpu time spent up to now is 31.8 secs Computing kpt #: 251 total cpu time spent up to now is 31.9 secs Computing kpt #: 252 total cpu time spent up to now is 32.0 secs Computing kpt #: 253 total cpu time spent up to now is 32.1 secs Computing kpt #: 254 total cpu time spent up to now is 32.3 secs Computing kpt #: 255 total cpu time spent up to now is 32.4 secs Computing kpt #: 256 total cpu time spent up to now is 32.5 secs Computing kpt #: 257 total cpu time spent up to now is 32.6 secs Computing kpt #: 258 total cpu time spent up to now is 32.7 secs Computing kpt #: 259 total cpu time spent up to now is 32.8 secs Computing kpt #: 260 total cpu time spent up to now is 32.9 secs Computing kpt #: 261 total cpu time spent up to now is 33.0 secs Computing kpt #: 262 total cpu time spent up to now is 33.1 secs Computing kpt #: 263 total cpu time spent up to now is 33.2 secs Computing kpt #: 264 total cpu time spent up to now is 33.3 secs Computing kpt #: 265 total cpu time spent up to now is 33.4 secs Computing kpt #: 266 total cpu time spent up to now is 33.5 secs Computing kpt #: 267 total cpu time spent up to now is 33.7 secs Computing kpt #: 268 total cpu time spent up to now is 33.8 secs Computing kpt #: 269 total cpu time spent up to now is 33.9 secs Computing kpt #: 270 total cpu time spent up to now is 34.0 secs Computing kpt #: 271 total cpu time spent up to now is 34.1 secs Computing kpt #: 272 total cpu time spent up to now is 34.2 secs Computing kpt #: 273 total cpu time spent up to now is 34.3 secs Computing kpt #: 274 total cpu time spent up to now is 34.4 secs Computing kpt #: 275 total cpu time spent up to now is 34.5 secs Computing kpt #: 276 total cpu time spent up to now is 34.6 secs Computing kpt #: 277 total cpu time spent up to now is 34.7 secs Computing kpt #: 278 total cpu time spent up to now is 34.8 secs Computing kpt #: 279 total cpu time spent up to now is 34.9 secs Computing kpt #: 280 total cpu time spent up to now is 35.0 secs Computing kpt #: 281 total cpu time spent up to now is 35.1 secs Computing kpt #: 282 total cpu time spent up to now is 35.2 secs Computing kpt #: 283 total cpu time spent up to now is 35.3 secs Computing kpt #: 284 total cpu time spent up to now is 35.4 secs Computing kpt #: 285 total cpu time spent up to now is 35.5 secs Computing kpt #: 286 total cpu time spent up to now is 35.6 secs Computing kpt #: 287 total cpu time spent up to now is 35.7 secs Computing kpt #: 288 total cpu time spent up to now is 35.9 secs Computing kpt #: 289 total cpu time spent up to now is 36.0 secs Computing kpt #: 290 total cpu time spent up to now is 36.1 secs Computing kpt #: 291 total cpu time spent up to now is 36.2 secs Computing kpt #: 292 total cpu time spent up to now is 36.3 secs Computing kpt #: 293 total cpu time spent up to now is 36.4 secs Computing kpt #: 294 total cpu time spent up to now is 36.5 secs Computing kpt #: 295 total cpu time spent up to now is 36.6 secs Computing kpt #: 296 total cpu time spent up to now is 36.7 secs Computing kpt #: 297 total cpu time spent up to now is 36.8 secs Computing kpt #: 298 total cpu time spent up to now is 36.9 secs Computing kpt #: 299 total cpu time spent up to now is 37.0 secs Computing kpt #: 300 total cpu time spent up to now is 37.1 secs Computing kpt #: 301 total cpu time spent up to now is 37.2 secs Computing kpt #: 302 total cpu time spent up to now is 37.3 secs Computing kpt #: 303 total cpu time spent up to now is 37.4 secs Computing kpt #: 304 total cpu time spent up to now is 37.5 secs Computing kpt #: 305 total cpu time spent up to now is 37.6 secs Computing kpt #: 306 total cpu time spent up to now is 37.7 secs Computing kpt #: 307 total cpu time spent up to now is 37.8 secs Computing kpt #: 308 total cpu time spent up to now is 37.9 secs Computing kpt #: 309 total cpu time spent up to now is 38.1 secs Computing kpt #: 310 total cpu time spent up to now is 38.2 secs Computing kpt #: 311 total cpu time spent up to now is 38.3 secs Computing kpt #: 312 total cpu time spent up to now is 38.4 secs Computing kpt #: 313 total cpu time spent up to now is 38.5 secs Computing kpt #: 314 total cpu time spent up to now is 38.6 secs Computing kpt #: 315 total cpu time spent up to now is 38.7 secs Computing kpt #: 316 total cpu time spent up to now is 38.8 secs Computing kpt #: 317 total cpu time spent up to now is 38.9 secs Computing kpt #: 318 total cpu time spent up to now is 39.0 secs Computing kpt #: 319 total cpu time spent up to now is 39.1 secs Computing kpt #: 320 total cpu time spent up to now is 39.2 secs Computing kpt #: 321 total cpu time spent up to now is 39.3 secs Computing kpt #: 322 total cpu time spent up to now is 39.4 secs Computing kpt #: 323 total cpu time spent up to now is 39.5 secs Computing kpt #: 324 total cpu time spent up to now is 39.6 secs Computing kpt #: 325 total cpu time spent up to now is 39.7 secs Computing kpt #: 326 total cpu time spent up to now is 39.8 secs Computing kpt #: 327 total cpu time spent up to now is 39.9 secs Computing kpt #: 328 total cpu time spent up to now is 40.0 secs Computing kpt #: 329 total cpu time spent up to now is 40.1 secs Computing kpt #: 330 total cpu time spent up to now is 40.2 secs Computing kpt #: 331 total cpu time spent up to now is 40.3 secs Computing kpt #: 332 total cpu time spent up to now is 40.4 secs Computing kpt #: 333 total cpu time spent up to now is 40.5 secs Computing kpt #: 334 total cpu time spent up to now is 40.6 secs Computing kpt #: 335 total cpu time spent up to now is 40.8 secs Computing kpt #: 336 total cpu time spent up to now is 40.9 secs Computing kpt #: 337 total cpu time spent up to now is 41.0 secs Computing kpt #: 338 total cpu time spent up to now is 41.1 secs Computing kpt #: 339 total cpu time spent up to now is 41.2 secs Computing kpt #: 340 total cpu time spent up to now is 41.3 secs Computing kpt #: 341 total cpu time spent up to now is 41.4 secs Computing kpt #: 342 total cpu time spent up to now is 41.5 secs Computing kpt #: 343 total cpu time spent up to now is 41.6 secs Computing kpt #: 344 total cpu time spent up to now is 41.7 secs Computing kpt #: 345 total cpu time spent up to now is 41.8 secs Computing kpt #: 346 total cpu time spent up to now is 41.9 secs Computing kpt #: 347 total cpu time spent up to now is 42.0 secs Computing kpt #: 348 total cpu time spent up to now is 42.1 secs Computing kpt #: 349 total cpu time spent up to now is 42.2 secs Computing kpt #: 350 total cpu time spent up to now is 42.3 secs Computing kpt #: 351 total cpu time spent up to now is 42.4 secs Computing kpt #: 352 total cpu time spent up to now is 42.5 secs Computing kpt #: 353 total cpu time spent up to now is 42.6 secs Computing kpt #: 354 total cpu time spent up to now is 42.8 secs Computing kpt #: 355 total cpu time spent up to now is 42.9 secs Computing kpt #: 356 total cpu time spent up to now is 43.0 secs Computing kpt #: 357 total cpu time spent up to now is 43.1 secs Computing kpt #: 358 total cpu time spent up to now is 43.2 secs Computing kpt #: 359 total cpu time spent up to now is 43.3 secs Computing kpt #: 360 total cpu time spent up to now is 43.4 secs Computing kpt #: 361 total cpu time spent up to now is 43.5 secs Computing kpt #: 362 total cpu time spent up to now is 43.6 secs Computing kpt #: 363 total cpu time spent up to now is 43.7 secs Computing kpt #: 364 total cpu time spent up to now is 43.8 secs Computing kpt #: 365 total cpu time spent up to now is 43.9 secs Computing kpt #: 366 total cpu time spent up to now is 44.0 secs Computing kpt #: 367 total cpu time spent up to now is 44.1 secs Computing kpt #: 368 total cpu time spent up to now is 44.2 secs Computing kpt #: 369 total cpu time spent up to now is 44.4 secs Computing kpt #: 370 total cpu time spent up to now is 44.5 secs Computing kpt #: 371 total cpu time spent up to now is 44.6 secs Computing kpt #: 372 total cpu time spent up to now is 44.7 secs Computing kpt #: 373 total cpu time spent up to now is 44.8 secs Computing kpt #: 374 total cpu time spent up to now is 44.9 secs Computing kpt #: 375 total cpu time spent up to now is 45.0 secs Computing kpt #: 376 total cpu time spent up to now is 45.1 secs Computing kpt #: 377 total cpu time spent up to now is 45.2 secs Computing kpt #: 378 total cpu time spent up to now is 45.4 secs Computing kpt #: 379 total cpu time spent up to now is 45.5 secs Computing kpt #: 380 total cpu time spent up to now is 45.6 secs Computing kpt #: 381 total cpu time spent up to now is 45.7 secs Computing kpt #: 382 total cpu time spent up to now is 45.8 secs ethr = 1.00E-07, avg # of iterations = 11.8 total cpu time spent up to now is 45.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4957 PWs) bands (ev): -42.3896 -42.3896 -11.4429 -11.4429 1.6171 1.6171 2.1614 2.1614 2.1614 2.1614 6.9198 6.9198 12.4944 12.4944 12.4944 12.4944 12.4944 12.4944 k = 0.0086-0.0050 0.0070 ( 4957 PWs) bands (ev): -42.3896 -42.3896 -11.4425 -11.4425 1.6156 1.6156 2.1590 2.1590 2.1604 2.1604 6.9241 6.9241 12.4876 12.4876 12.4942 12.4942 12.4944 12.4944 k = 0.0172-0.0100 0.0141 ( 4965 PWs) bands (ev): -42.3896 -42.3896 -11.4413 -11.4413 1.6111 1.6111 2.1518 2.1518 2.1573 2.1573 6.9368 6.9368 12.4675 12.4675 12.4935 12.4935 12.4945 12.4945 k = 0.0259-0.0149 0.0211 ( 4969 PWs) bands (ev): -42.3896 -42.3896 -11.4392 -11.4392 1.6035 1.6035 2.1400 2.1400 2.1522 2.1522 6.9579 6.9579 12.4346 12.4346 12.4925 12.4925 12.4948 12.4948 k = 0.0345-0.0199 0.0282 ( 4977 PWs) bands (ev): -42.3896 -42.3896 -11.4363 -11.4363 1.5929 1.5929 2.1236 2.1236 2.1451 2.1451 6.9872 6.9872 12.3901 12.3901 12.4915 12.4915 12.4954 12.4954 k = 0.0431-0.0249 0.0352 ( 4977 PWs) bands (ev): -42.3896 -42.3896 -11.4325 -11.4325 1.5791 1.5791 2.1031 2.1031 2.1360 2.1360 7.0245 7.0245 12.3350 12.3350 12.4905 12.4905 12.4965 12.4965 k = 0.0517-0.0299 0.0422 ( 4969 PWs) bands (ev): -42.3896 -42.3896 -11.4280 -11.4280 1.5622 1.5622 2.0787 2.0787 2.1249 2.1249 7.0696 7.0696 12.2709 12.2709 12.4898 12.4898 12.4983 12.4983 k = 0.0603-0.0348 0.0493 ( 4969 PWs) bands (ev): -42.3895 -42.3895 -11.4227 -11.4227 1.5420 1.5420 2.0509 2.0509 2.1120 2.1120 7.1222 7.1222 12.1990 12.1990 12.4899 12.4899 12.5011 12.5011 k = 0.0690-0.0398 0.0563 ( 4969 PWs) bands (ev): -42.3895 -42.3895 -11.4165 -11.4165 1.5185 1.5185 2.0200 2.0200 2.0972 2.0972 7.1819 7.1819 12.1206 12.1206 12.4908 12.4908 12.5050 12.5050 k = 0.0776-0.0448 0.0633 ( 4969 PWs) bands (ev): -42.3895 -42.3895 -11.4096 -11.4096 1.4915 1.4915 1.9866 1.9866 2.0807 2.0807 7.2485 7.2485 12.0370 12.0370 12.4929 12.4929 12.5103 12.5103 k = 0.0862-0.0498 0.0704 ( 4961 PWs) bands (ev): -42.3895 -42.3895 -11.4019 -11.4019 1.4610 1.4610 1.9511 1.9511 2.0625 2.0625 7.3215 7.3215 11.9492 11.9492 12.4959 12.4959 12.5173 12.5173 k = 0.0948-0.0547 0.0774 ( 4965 PWs) bands (ev): -42.3895 -42.3895 -11.3934 -11.3934 1.4269 1.4269 1.9140 1.9140 2.0428 2.0428 7.4006 7.4006 11.8583 11.8583 12.4054 12.4054 12.5033 12.5033 k = 0.1034-0.0597 0.0845 ( 4965 PWs) bands (ev): -42.3895 -42.3895 -11.3842 -11.3842 1.3891 1.3891 1.8758 1.8758 2.0215 2.0215 7.4855 7.4855 11.7649 11.7649 12.2289 12.2289 12.5100 12.5100 k = 0.1121-0.0647 0.0915 ( 4957 PWs) bands (ev): -42.3894 -42.3894 -11.3743 -11.3743 1.3476 1.3476 1.8368 1.8368 1.9988 1.9988 7.5756 7.5756 11.6699 11.6699 12.0563 12.0563 12.5192 12.5192 k = 0.1207-0.0697 0.0985 ( 4945 PWs) bands (ev): -42.3894 -42.3894 -11.3636 -11.3636 1.3025 1.3025 1.7975 1.7975 1.9748 1.9748 7.6708 7.6708 11.5738 11.5738 11.8883 11.8883 12.5308 12.5308 k = 0.1293-0.0747 0.1056 ( 4949 PWs) bands (ev): -42.3894 -42.3894 -11.3523 -11.3523 1.2538 1.2538 1.7582 1.7582 1.9496 1.9496 7.7704 7.7704 11.4771 11.4771 11.7252 11.7252 12.5447 12.5447 k = 0.1379-0.0796 0.1126 ( 4945 PWs) bands (ev): -42.3893 -42.3893 -11.3403 -11.3403 1.2017 1.2017 1.7190 1.7190 1.9232 1.9232 7.8741 7.8741 11.3804 11.3804 11.5673 11.5673 12.5610 12.5611 k = 0.1466-0.0846 0.1197 ( 4945 PWs) bands (ev): -42.3893 -42.3893 -11.3277 -11.3277 1.1464 1.1464 1.6801 1.6801 1.8959 1.8959 7.9815 7.9815 11.2839 11.2839 11.4149 11.4149 12.5799 12.5799 k = 0.1552-0.0896 0.1267 ( 4941 PWs) bands (ev): -42.3893 -42.3893 -11.3145 -11.3145 1.0882 1.0882 1.6416 1.6416 1.8676 1.8676 8.0919 8.0919 11.1881 11.1881 11.2682 11.2682 12.6013 12.6013 k = 0.1638-0.0946 0.1337 ( 4945 PWs) bands (ev): -42.3892 -42.3892 -11.3007 -11.3007 1.0274 1.0274 1.6035 1.6035 1.8385 1.8385 8.2049 8.2049 11.0931 11.0931 11.1277 11.1277 12.6253 12.6253 k = 0.1724-0.0995 0.1408 ( 4945 PWs) bands (ev): -42.3892 -42.3892 -11.2863 -11.2863 0.9642 0.9642 1.5660 1.5660 1.8088 1.8088 8.3197 8.3197 10.9939 10.9939 10.9992 10.9992 12.6518 12.6518 k = 0.1810-0.1045 0.1478 ( 4953 PWs) bands (ev): -42.3892 -42.3892 -11.2714 -11.2714 0.8991 0.8991 1.5289 1.5289 1.7784 1.7784 8.4354 8.4354 10.8674 10.8674 10.9066 10.9066 12.6809 12.6809 k = 0.1897-0.1095 0.1549 ( 4945 PWs) bands (ev): -42.3892 -42.3892 -11.2561 -11.2561 0.8322 0.8322 1.4923 1.4923 1.7476 1.7476 8.5510 8.5510 10.7492 10.7492 10.8156 10.8156 12.7126 12.7126 k = 0.1983-0.1145 0.1619 ( 4937 PWs) bands (ev): -42.3891 -42.3891 -11.2402 -11.2402 0.7640 0.7640 1.4562 1.4562 1.7164 1.7164 8.6648 8.6648 10.6405 10.6405 10.7261 10.7261 12.7468 12.7468 k = 0.2069-0.1195 0.1689 ( 4933 PWs) bands (ev): -42.3891 -42.3891 -11.2240 -11.2240 0.6947 0.6947 1.4206 1.4206 1.6850 1.6850 8.7750 8.7750 10.5433 10.5433 10.6385 10.6385 12.7835 12.7835 k = 0.2155-0.1244 0.1760 ( 4957 PWs) bands (ev): -42.3891 -42.3891 -11.2074 -11.2074 0.6246 0.6246 1.3854 1.3854 1.6533 1.6533 8.8786 8.8786 10.4602 10.4602 10.5527 10.5527 12.8226 12.8226 k = 0.2241-0.1294 0.1830 ( 4965 PWs) bands (ev): -42.3890 -42.3890 -11.1905 -11.1905 0.5539 0.5539 1.3508 1.3508 1.6216 1.6216 8.9719 8.9719 10.3946 10.3946 10.4689 10.4689 12.8641 12.8641 k = 0.2328-0.1344 0.1900 ( 4965 PWs) bands (ev): -42.3890 -42.3890 -11.1733 -11.1733 0.4829 0.4829 1.3166 1.3166 1.5899 1.5899 9.0501 9.0501 10.3512 10.3512 10.3871 10.3871 12.9079 12.9079 k = 0.2414-0.1394 0.1971 ( 4957 PWs) bands (ev): -42.3889 -42.3889 -11.1558 -11.1558 0.4118 0.4118 1.2830 1.2830 1.5584 1.5584 9.1081 9.1081 10.3075 10.3075 10.3349 10.3349 12.9539 12.9539 k = 0.2500-0.1443 0.2041 ( 4953 PWs) bands (ev): -42.3889 -42.3889 -11.1381 -11.1381 0.3409 0.3409 1.2500 1.2500 1.5270 1.5270 9.1420 9.1420 10.2302 10.2302 10.3494 10.3494 13.0019 13.0019 k = 0.2586-0.1493 0.2112 ( 4973 PWs) bands (ev): -42.3889 -42.3889 -11.1203 -11.1203 0.2704 0.2704 1.2175 1.2175 1.4959 1.4959 9.1511 9.1511 10.1551 10.1551 10.3950 10.3950 13.0520 13.0520 k = 0.2672-0.1543 0.2182 ( 4973 PWs) bands (ev): -42.3888 -42.3888 -11.1024 -11.1024 0.2004 0.2004 1.1857 1.1857 1.4652 1.4652 9.1382 9.1382 10.0823 10.0823 10.4687 10.4687 13.1040 13.1040 k = 0.2759-0.1593 0.2252 ( 4973 PWs) bands (ev): -42.3888 -42.3888 -11.0844 -11.0844 0.1312 0.1312 1.1546 1.1546 1.4349 1.4349 9.1085 9.1085 10.0119 10.0119 10.5652 10.5652 13.1578 13.1578 k = 0.2845-0.1642 0.2323 ( 4965 PWs) bands (ev): -42.3888 -42.3888 -11.0665 -11.0665 0.0629 0.0629 1.1242 1.1242 1.4052 1.4052 9.0669 9.0669 9.9440 9.9440 10.6791 10.6791 13.2131 13.2131 k = 0.2931-0.1692 0.2393 ( 4973 PWs) bands (ev): -42.3887 -42.3887 -11.0486 -11.0486 -0.0043 -0.0043 1.0946 1.0946 1.3761 1.3761 9.0180 9.0180 9.8785 9.8785 10.8057 10.8057 13.2700 13.2700 k = 0.3017-0.1742 0.2464 ( 4965 PWs) bands (ev): -42.3887 -42.3887 -11.0308 -11.0308 -0.0702 -0.0702 1.0658 1.0658 1.3477 1.3477 8.9647 8.9647 9.8154 9.8154 10.9416 10.9416 13.3282 13.3282 k = 0.3103-0.1792 0.2534 ( 4965 PWs) bands (ev): -42.3887 -42.3887 -11.0132 -11.0132 -0.1346 -0.1346 1.0379 1.0379 1.3200 1.3200 8.9094 8.9094 9.7549 9.7549 11.0842 11.0842 13.3875 13.3875 k = 0.3190-0.1842 0.2604 ( 4957 PWs) bands (ev): -42.3886 -42.3886 -10.9958 -10.9958 -0.1974 -0.1974 1.0108 1.0108 1.2931 1.2931 8.8535 8.8535 9.6970 9.6970 11.2316 11.2316 13.4477 13.4477 k = 0.3276-0.1891 0.2675 ( 4941 PWs) bands (ev): -42.3886 -42.3886 -10.9787 -10.9787 -0.2584 -0.2584 0.9847 0.9847 1.2670 1.2670 8.7982 8.7982 9.6416 9.6416 11.3822 11.3822 13.5087 13.5087 k = 0.3362-0.1941 0.2745 ( 4957 PWs) bands (ev): -42.3886 -42.3886 -10.9620 -10.9620 -0.3176 -0.3176 0.9597 0.9597 1.2419 1.2419 8.7442 8.7442 9.5888 9.5888 11.5350 11.5350 13.5703 13.5703 k = 0.3448-0.1991 0.2816 ( 4941 PWs) bands (ev): -42.3885 -42.3885 -10.9457 -10.9457 -0.3746 -0.3746 0.9356 0.9356 1.2178 1.2178 8.6920 8.6920 9.5386 9.5386 11.6889 11.6889 13.6320 13.6320 k = 0.3534-0.2041 0.2886 ( 4941 PWs) bands (ev): -42.3885 -42.3885 -10.9298 -10.9298 -0.4294 -0.4294 0.9126 0.9126 1.1947 1.1947 8.6419 8.6419 9.4911 9.4911 11.8431 11.8431 13.6938 13.6938 k = 0.3621-0.2090 0.2956 ( 4941 PWs) bands (ev): -42.3885 -42.3885 -10.9145 -10.9145 -0.4819 -0.4819 0.8907 0.8907 1.1727 1.1727 8.5942 8.5942 9.4462 9.4462 11.9966 11.9966 13.7554 13.7554 k = 0.3707-0.2140 0.3027 ( 4945 PWs) bands (ev): -42.3884 -42.3884 -10.8997 -10.8997 -0.5320 -0.5320 0.8700 0.8700 1.1518 1.1518 8.5492 8.5492 9.4039 9.4039 12.1486 12.1486 13.8163 13.8163 k = 0.3793-0.2190 0.3097 ( 4941 PWs) bands (ev): -42.3884 -42.3884 -10.8856 -10.8856 -0.5794 -0.5794 0.8504 0.8504 1.1321 1.1321 8.5068 8.5068 9.3644 9.3644 12.2984 12.2984 13.8763 13.8763 k = 0.3879-0.2240 0.3167 ( 4937 PWs) bands (ev): -42.3884 -42.3884 -10.8722 -10.8722 -0.6241 -0.6241 0.8321 0.8321 1.1135 1.1135 8.4672 8.4672 9.3275 9.3275 12.4449 12.4449 13.9351 13.9351 k = 0.3966-0.2289 0.3238 ( 4936 PWs) bands (ev): -42.3884 -42.3884 -10.8595 -10.8595 -0.6660 -0.6660 0.8149 0.8149 1.0962 1.0962 8.4305 8.4305 9.2933 9.2933 12.5874 12.5874 13.9922 13.9922 k = 0.4052-0.2339 0.3308 ( 4944 PWs) bands (ev): -42.3884 -42.3884 -10.8477 -10.8477 -0.7049 -0.7049 0.7991 0.7991 1.0802 1.0802 8.3967 8.3967 9.2618 9.2618 12.7247 12.7247 14.0473 14.0473 k = 0.4138-0.2389 0.3379 ( 4944 PWs) bands (ev): -42.3883 -42.3883 -10.8367 -10.8367 -0.7408 -0.7408 0.7846 0.7846 1.0654 1.0654 8.3659 8.3659 9.2330 9.2330 12.8559 12.8559 14.0999 14.0999 k = 0.4224-0.2439 0.3449 ( 4960 PWs) bands (ev): -42.3883 -42.3883 -10.8266 -10.8266 -0.7736 -0.7736 0.7713 0.7713 1.0520 1.0520 8.3379 8.3379 9.2070 9.2070 12.9798 12.9798 14.1497 14.1497 k = 0.4310-0.2489 0.3519 ( 4952 PWs) bands (ev): -42.3883 -42.3883 -10.8174 -10.8174 -0.8032 -0.8032 0.7594 0.7594 1.0399 1.0399 8.3129 8.3129 9.1837 9.1837 13.0952 13.0952 14.1961 14.1961 k = 0.4397-0.2538 0.3590 ( 4952 PWs) bands (ev): -42.3883 -42.3883 -10.8092 -10.8092 -0.8294 -0.8294 0.7489 0.7489 1.0292 1.0292 8.2909 8.2909 9.1631 9.1631 13.2009 13.2009 14.2386 14.2386 k = 0.4483-0.2588 0.3660 ( 4944 PWs) bands (ev): -42.3883 -42.3883 -10.8020 -10.8020 -0.8523 -0.8523 0.7397 0.7397 1.0199 1.0199 8.2718 8.2718 9.1452 9.1452 13.2957 13.2957 14.2769 14.2769 k = 0.4569-0.2638 0.3731 ( 4948 PWs) bands (ev): -42.3883 -42.3883 -10.7959 -10.7959 -0.8718 -0.8718 0.7319 0.7319 1.0120 1.0120 8.2557 8.2557 9.1301 9.1301 13.3783 13.3783 14.3104 14.3104 k = 0.4655-0.2688 0.3801 ( 4956 PWs) bands (ev): -42.3883 -42.3883 -10.7908 -10.7908 -0.8879 -0.8879 0.7255 0.7255 1.0055 1.0055 8.2425 8.2425 9.1177 9.1177 13.4477 13.4477 14.3386 14.3386 k = 0.4741-0.2737 0.3871 ( 4968 PWs) bands (ev): -42.3883 -42.3883 -10.7869 -10.7869 -0.9004 -0.9004 0.7206 0.7206 1.0005 1.0005 8.2322 8.2322 9.1081 9.1081 13.5028 13.5028 14.3611 14.3611 k = 0.4828-0.2787 0.3942 ( 4976 PWs) bands (ev): -42.3883 -42.3883 -10.7840 -10.7840 -0.9093 -0.9093 0.7170 0.7170 0.9968 0.9968 8.2249 8.2249 9.1012 9.1012 13.5428 13.5428 14.3775 14.3775 k = 0.4914-0.2837 0.4012 ( 4976 PWs) bands (ev): -42.3883 -42.3883 -10.7823 -10.7823 -0.9147 -0.9147 0.7149 0.7149 0.9947 0.9947 8.2205 8.2205 9.0971 9.0971 13.5671 13.5671 14.3875 14.3875 k = 0.5000-0.2887 0.4082 ( 4960 PWs) bands (ev): -42.3882 -42.3882 -10.7818 -10.7818 -0.9165 -0.9165 0.7141 0.7141 0.9939 0.9939 8.2191 8.2191 9.0957 9.0957 13.5753 13.5753 14.3909 14.3909 k = 0.5000-0.2887 0.4082 ( 4960 PWs) bands (ev): -42.3882 -42.3882 -10.7818 -10.7818 -0.9165 -0.9165 0.7141 0.7141 0.9939 0.9939 8.2191 8.2191 9.0957 9.0957 13.5753 13.5753 14.3909 14.3909 k = 0.5000-0.2787 0.4153 ( 4976 PWs) bands (ev): -42.3883 -42.3883 -10.7818 -10.7818 -0.9155 -0.9155 0.7133 0.7133 0.9930 0.9930 8.2216 8.2216 9.0994 9.0994 13.5721 13.5721 14.3840 14.3840 k = 0.5000-0.2688 0.4223 ( 4970 PWs) bands (ev): -42.3883 -42.3883 -10.7818 -10.7818 -0.9127 -0.9127 0.7107 0.7107 0.9902 0.9902 8.2290 8.2290 9.1104 9.1104 13.5625 13.5625 14.3578 14.3578 k = 0.5000-0.2588 0.4294 ( 4954 PWs) bands (ev): -42.3882 -42.3882 -10.7819 -10.7819 -0.9080 -0.9080 0.7063 0.7063 0.9858 0.9858 8.2415 8.2415 9.1286 9.1286 13.5464 13.5464 14.3027 14.3027 k = 0.5000-0.2489 0.4364 ( 4954 PWs) bands (ev): -42.3882 -42.3882 -10.7820 -10.7820 -0.9014 -0.9014 0.7000 0.7000 0.9798 0.9798 8.2590 8.2590 9.1541 9.1541 13.5239 13.5239 14.2185 14.2185 k = 0.5000-0.2389 0.4434 ( 4950 PWs) bands (ev): -42.3882 -42.3882 -10.7821 -10.7821 -0.8930 -0.8930 0.6916 0.6916 0.9725 0.9725 8.2814 8.2814 9.1866 9.1866 13.4949 13.4949 14.1114 14.1114 k = 0.5000-0.2289 0.4505 ( 4954 PWs) bands (ev): -42.3882 -42.3882 -10.7822 -10.7822 -0.8827 -0.8827 0.6808 0.6808 0.9644 0.9644 8.3087 8.3087 9.2260 9.2260 13.4592 13.4592 13.9872 13.9872 k = 0.5000-0.2190 0.4575 ( 4950 PWs) bands (ev): -42.3882 -42.3882 -10.7824 -10.7824 -0.8706 -0.8706 0.6675 0.6675 0.9556 0.9556 8.3410 8.3410 9.2722 9.2722 13.4163 13.4163 13.8506 13.8506 k = 0.5000-0.2090 0.4646 ( 4950 PWs) bands (ev): -42.3882 -42.3882 -10.7826 -10.7826 -0.8566 -0.8566 0.6515 0.6515 0.9467 0.9467 8.3782 8.3782 9.3249 9.3249 13.3654 13.3654 13.7060 13.7060 k = 0.5000-0.1991 0.4716 ( 4954 PWs) bands (ev): -42.3882 -42.3882 -10.7828 -10.7828 -0.8409 -0.8409 0.6326 0.6326 0.9378 0.9378 8.4203 8.4203 9.3840 9.3840 13.3042 13.3042 13.5584 13.5584 k = 0.5000-0.1891 0.4786 ( 4958 PWs) bands (ev): -42.3882 -42.3882 -10.7830 -10.7830 -0.8234 -0.8234 0.6108 0.6108 0.9293 0.9293 8.4672 8.4672 9.4491 9.4491 13.2264 13.2264 13.4163 13.4163 k = 0.5000-0.1792 0.4857 ( 4952 PWs) bands (ev): -42.3882 -42.3882 -10.7832 -10.7832 -0.8041 -0.8041 0.5860 0.5860 0.9214 0.9214 8.5189 8.5189 9.5201 9.5201 13.1197 13.1197 13.2938 13.2938 k = 0.5000-0.1692 0.4927 ( 4960 PWs) bands (ev): -42.3882 -42.3882 -10.7835 -10.7835 -0.7832 -0.7832 0.5583 0.5583 0.9142 0.9142 8.5753 8.5753 9.5965 9.5965 12.9809 12.9809 13.1957 13.1957 k = 0.5000-0.1593 0.4998 ( 4956 PWs) bands (ev): -42.3882 -42.3882 -10.7837 -10.7837 -0.7606 -0.7606 0.5279 0.5279 0.9077 0.9077 8.6365 8.6365 9.6783 9.6783 12.8239 12.8239 13.1093 13.1093 k = 0.5000-0.1493 0.5068 ( 4962 PWs) bands (ev): -42.3882 -42.3882 -10.7840 -10.7840 -0.7364 -0.7364 0.4949 0.4949 0.9020 0.9020 8.7024 8.7024 9.7649 9.7649 12.6594 12.6594 13.0251 13.0251 k = 0.5000-0.1394 0.5138 ( 4962 PWs) bands (ev): -42.3882 -42.3882 -10.7842 -10.7842 -0.7106 -0.7106 0.4598 0.4598 0.8970 0.8970 8.7728 8.7728 9.8562 9.8562 12.4921 12.4921 12.9393 12.9393 k = 0.5000-0.1294 0.5209 ( 4968 PWs) bands (ev): -42.3883 -42.3883 -10.7845 -10.7845 -0.6833 -0.6833 0.4227 0.4227 0.8926 0.8926 8.8478 8.8478 9.9518 9.9518 12.3240 12.3240 12.8507 12.8507 k = 0.5000-0.1195 0.5279 ( 4960 PWs) bands (ev): -42.3882 -42.3882 -10.7847 -10.7847 -0.6547 -0.6547 0.3840 0.3840 0.8888 0.8888 8.9271 8.9271 10.0513 10.0513 12.1565 12.1565 12.7588 12.7588 k = 0.5000-0.1095 0.5349 ( 4968 PWs) bands (ev): -42.3882 -42.3882 -10.7850 -10.7850 -0.6246 -0.6246 0.3439 0.3439 0.8855 0.8855 9.0108 9.0108 10.1545 10.1545 11.9903 11.9903 12.6635 12.6635 k = 0.5000-0.0995 0.5420 ( 4970 PWs) bands (ev): -42.3883 -42.3883 -10.7852 -10.7852 -0.5934 -0.5934 0.3028 0.3028 0.8827 0.8827 9.0986 9.0986 10.2609 10.2609 11.8261 11.8261 12.5649 12.5649 k = 0.5000-0.0896 0.5490 ( 4970 PWs) bands (ev): -42.3883 -42.3883 -10.7854 -10.7854 -0.5611 -0.5611 0.2611 0.2611 0.8803 0.8803 9.1904 9.1904 10.3702 10.3702 11.6645 11.6645 12.4631 12.4631 k = 0.5000-0.0796 0.5561 ( 4974 PWs) bands (ev): -42.3883 -42.3883 -10.7856 -10.7856 -0.5279 -0.5279 0.2189 0.2189 0.8782 0.8782 9.2859 9.2859 10.4819 10.4819 11.5061 11.5061 12.3583 12.3583 k = 0.5000-0.0697 0.5631 ( 4980 PWs) bands (ev): -42.3883 -42.3883 -10.7858 -10.7858 -0.4940 -0.4940 0.1769 0.1769 0.8765 0.8765 9.3847 9.3847 10.5958 10.5958 11.3514 11.3514 12.2508 12.2508 k = 0.5000-0.0597 0.5701 ( 4976 PWs) bands (ev): -42.3883 -42.3883 -10.7860 -10.7860 -0.4599 -0.4599 0.1353 0.1353 0.8751 0.8751 9.4864 9.4864 10.7110 10.7110 11.2016 11.2016 12.1408 12.1408 k = 0.5000-0.0498 0.5772 ( 4976 PWs) bands (ev): -42.3883 -42.3883 -10.7861 -10.7861 -0.4260 -0.4260 0.0950 0.0950 0.8739 0.8739 9.5899 9.5899 10.8259 10.8259 11.0588 11.0588 12.0287 12.0287 k = 0.5000-0.0398 0.5842 ( 4980 PWs) bands (ev): -42.3883 -42.3883 -10.7862 -10.7862 -0.3931 -0.3931 0.0567 0.0567 0.8730 0.8730 9.6938 9.6938 10.8963 10.8963 10.9686 10.9686 11.9148 11.9148 k = 0.5000-0.0299 0.5913 ( 4972 PWs) bands (ev): -42.3882 -42.3882 -10.7863 -10.7863 -0.3625 -0.3625 0.0219 0.0219 0.8722 0.8722 9.7950 9.7950 10.7845 10.7845 11.0710 11.0710 11.7997 11.7997 k = 0.5000-0.0199 0.5983 ( 4970 PWs) bands (ev): -42.3882 -42.3882 -10.7864 -10.7864 -0.3365 -0.3365 -0.0072 -0.0072 0.8717 0.8717 9.8874 9.8874 10.6745 10.6745 11.1869 11.1869 11.6848 11.6848 k = 0.5000-0.0100 0.6053 ( 4988 PWs) bands (ev): -42.3883 -42.3883 -10.7864 -10.7864 -0.3182 -0.3182 -0.0274 -0.0274 0.8714 0.8714 9.9585 9.9585 10.5925 10.5925 11.2987 11.2987 11.5739 11.5739 k = 0.5000 0.0000 0.6124 ( 4988 PWs) bands (ev): -42.3883 -42.3883 -10.7864 -10.7864 -0.3115 -0.3115 -0.0347 -0.0347 0.8713 0.8713 9.9867 9.9867 10.5606 10.5606 11.3693 11.3693 11.5037 11.5037 k = 0.5000 0.0000 0.6124 ( 4988 PWs) bands (ev): -42.3883 -42.3883 -10.7864 -10.7864 -0.3115 -0.3115 -0.0347 -0.0347 0.8713 0.8713 9.9867 9.9867 10.5606 10.5606 11.3693 11.3693 11.5037 11.5037 k = 0.4940 0.0103 0.6124 ( 4988 PWs) bands (ev): -42.3883 -42.3883 -10.7866 -10.7866 -0.3147 -0.3147 -0.0313 -0.0313 0.8725 0.8725 9.9716 9.9716 10.5722 10.5722 11.3348 11.3348 11.5437 11.5437 k = 0.4881 0.0206 0.6124 ( 4973 PWs) bands (ev): -42.3883 -42.3883 -10.7869 -10.7869 -0.3234 -0.3234 -0.0220 -0.0220 0.8760 0.8760 9.9277 9.9277 10.6051 10.6051 11.2804 11.2804 11.6155 11.6155 k = 0.4821 0.0309 0.6124 ( 4970 PWs) bands (ev): -42.3883 -42.3883 -10.7875 -10.7875 -0.3362 -0.3362 -0.0085 -0.0085 0.8821 0.8821 9.8612 9.8612 10.6524 10.6524 11.2336 11.2336 11.6927 11.6927 k = 0.4762 0.0412 0.6124 ( 4976 PWs) bands (ev): -42.3883 -42.3883 -10.7882 -10.7882 -0.3516 -0.3516 0.0073 0.0073 0.8907 0.8907 9.7789 9.7789 10.7047 10.7047 11.2016 11.2016 11.7706 11.7706 k = 0.4702 0.0515 0.6124 ( 4974 PWs) bands (ev): -42.3883 -42.3883 -10.7891 -10.7891 -0.3685 -0.3685 0.0241 0.0241 0.9018 0.9018 9.6868 9.6868 10.7527 10.7527 11.1898 11.1898 11.8477 11.8477 k = 0.4643 0.0619 0.6124 ( 4974 PWs) bands (ev): -42.3883 -42.3883 -10.7900 -10.7900 -0.3861 -0.3861 0.0409 0.0409 0.9155 0.9155 9.5890 9.5890 10.7876 10.7876 11.2037 11.2037 11.9232 11.9232 k = 0.4583 0.0722 0.6124 ( 4980 PWs) bands (ev): -42.3883 -42.3883 -10.7911 -10.7911 -0.4037 -0.4037 0.0569 0.0569 0.9314 0.9314 9.4886 9.4886 10.8051 10.8051 11.2448 11.2448 11.9966 11.9966 k = 0.4524 0.0825 0.6124 ( 4980 PWs) bands (ev): -42.3883 -42.3883 -10.7922 -10.7922 -0.4210 -0.4210 0.0717 0.0717 0.9493 0.9493 9.3880 9.3880 10.8080 10.8080 11.3086 11.3086 12.0672 12.0672 k = 0.4464 0.0928 0.6124 ( 4985 PWs) bands (ev): -42.3883 -42.3883 -10.7934 -10.7934 -0.4376 -0.4376 0.0851 0.0851 0.9688 0.9688 9.2892 9.2892 10.8017 10.8017 11.3879 11.3879 12.1348 12.1348 k = 0.4405 0.1031 0.6124 ( 4983 PWs) bands (ev): -42.3883 -42.3883 -10.7945 -10.7945 -0.4532 -0.4532 0.0968 0.0968 0.9895 0.9895 9.1937 9.1937 10.7909 10.7909 11.4767 11.4767 12.1989 12.1989 k = 0.4345 0.1134 0.6124 ( 4981 PWs) bands (ev): -42.3883 -42.3883 -10.7956 -10.7956 -0.4679 -0.4679 0.1070 0.1070 1.0109 1.0109 9.1028 9.1028 10.7784 10.7784 11.5709 11.5709 12.2590 12.2590 k = 0.4286 0.1237 0.6124 ( 4977 PWs) bands (ev): -42.3883 -42.3883 -10.7967 -10.7967 -0.4814 -0.4814 0.1157 0.1157 1.0325 1.0325 9.0175 9.0175 10.7657 10.7657 11.6677 11.6677 12.3149 12.3149 k = 0.4226 0.1340 0.6124 ( 4975 PWs) bands (ev): -42.3883 -42.3883 -10.7978 -10.7978 -0.4936 -0.4936 0.1229 0.1229 1.0536 1.0536 8.9388 8.9388 10.7536 10.7536 11.7649 11.7649 12.3661 12.3661 k = 0.4167 0.1443 0.6124 ( 4976 PWs) bands (ev): -42.3883 -42.3883 -10.7987 -10.7987 -0.5046 -0.5046 0.1289 0.1289 1.0738 1.0738 8.8675 8.8675 10.7425 10.7425 11.8606 11.8606 12.4124 12.4124 k = 0.4107 0.1546 0.6124 ( 4968 PWs) bands (ev): -42.3883 -42.3883 -10.7996 -10.7996 -0.5142 -0.5142 0.1338 0.1338 1.0926 1.0926 8.8043 8.8043 10.7327 10.7327 11.9526 11.9526 12.4535 12.4535 k = 0.4048 0.1650 0.6124 ( 4970 PWs) bands (ev): -42.3883 -42.3883 -10.8004 -10.8004 -0.5223 -0.5223 0.1376 0.1376 1.1093 1.1093 8.7497 8.7497 10.7243 10.7243 12.0386 12.0386 12.4891 12.4891 k = 0.3988 0.1753 0.6124 ( 4966 PWs) bands (ev): -42.3883 -42.3883 -10.8010 -10.8010 -0.5290 -0.5290 0.1406 0.1406 1.1237 1.1237 8.7044 8.7044 10.7174 10.7174 12.1158 12.1158 12.5190 12.5190 k = 0.3929 0.1856 0.6124 ( 4954 PWs) bands (ev): -42.3883 -42.3883 -10.8015 -10.8015 -0.5343 -0.5343 0.1428 0.1428 1.1352 1.1352 8.6688 8.6688 10.7120 10.7120 12.1811 12.1811 12.5430 12.5430 k = 0.3869 0.1959 0.6124 ( 4955 PWs) bands (ev): -42.3883 -42.3883 -10.8019 -10.8019 -0.5381 -0.5381 0.1443 0.1443 1.1437 1.1437 8.6431 8.6431 10.7081 10.7081 12.2310 12.2310 12.5607 12.5607 k = 0.3810 0.2062 0.6124 ( 4957 PWs) bands (ev): -42.3883 -42.3883 -10.8021 -10.8021 -0.5403 -0.5403 0.1452 0.1452 1.1489 1.1489 8.6275 8.6275 10.7058 10.7058 12.2625 12.2625 12.5716 12.5716 k = 0.3750 0.2165 0.6124 ( 4944 PWs) bands (ev): -42.3883 -42.3883 -10.8022 -10.8022 -0.5411 -0.5411 0.1455 0.1455 1.1506 1.1506 8.6223 8.6223 10.7051 10.7051 12.2733 12.2733 12.5753 12.5753 k = 0.3750 0.2165 0.6124 ( 4944 PWs) bands (ev): -42.3883 -42.3883 -10.8022 -10.8022 -0.5411 -0.5411 0.1455 0.1455 1.1506 1.1506 8.6223 8.6223 10.7051 10.7051 12.2733 12.2733 12.5753 12.5753 k = 0.3689 0.2130 0.6023 ( 4966 PWs) bands (ev): -42.3883 -42.3883 -10.8056 -10.8056 -0.5066 -0.5066 0.1064 0.1064 1.1752 1.1752 8.6419 8.6419 10.8227 10.8227 12.1590 12.1590 12.4936 12.4936 k = 0.3627 0.2094 0.5923 ( 4974 PWs) bands (ev): -42.3883 -42.3883 -10.8096 -10.8096 -0.4717 -0.4717 0.0699 0.0699 1.2006 1.2006 8.6613 8.6613 10.9329 10.9329 12.0475 12.0475 12.4123 12.4123 k = 0.3566 0.2059 0.5823 ( 4970 PWs) bands (ev): -42.3883 -42.3883 -10.8139 -10.8139 -0.4368 -0.4368 0.0367 0.0367 1.2269 1.2269 8.6807 8.6807 11.0338 11.0338 11.9392 11.9392 12.3316 12.3316 k = 0.3504 0.2023 0.5722 ( 4966 PWs) bands (ev): -42.3883 -42.3883 -10.8187 -10.8187 -0.4025 -0.4025 0.0078 0.0078 1.2540 1.2540 8.6999 8.6999 11.1232 11.1232 11.8345 11.8345 12.2516 12.2516 k = 0.3443 0.1988 0.5622 ( 4966 PWs) bands (ev): -42.3883 -42.3883 -10.8240 -10.8240 -0.3702 -0.3702 -0.0156 -0.0156 1.2816 1.2816 8.7191 8.7191 11.1997 11.1997 11.7340 11.7340 12.1725 12.1725 k = 0.3381 0.1952 0.5521 ( 4976 PWs) bands (ev): -42.3883 -42.3883 -10.8297 -10.8297 -0.3412 -0.3412 -0.0317 -0.0317 1.3098 1.3098 8.7381 8.7381 11.2619 11.2619 11.6381 11.6381 12.0946 12.0946 k = 0.3320 0.1917 0.5421 ( 4968 PWs) bands (ev): -42.3883 -42.3883 -10.8360 -10.8360 -0.3179 -0.3179 -0.0382 -0.0382 1.3384 1.3384 8.7570 8.7570 11.3083 11.3083 11.5484 11.5484 12.0182 12.0182 k = 0.3258 0.1881 0.5321 ( 4976 PWs) bands (ev): -42.3883 -42.3883 -10.8428 -10.8428 -0.3020 -0.3020 -0.0332 -0.0332 1.3674 1.3674 8.7756 8.7756 11.3346 11.3346 11.4698 11.4698 11.9434 11.9434 k = 0.3197 0.1846 0.5220 ( 4972 PWs) bands (ev): -42.3884 -42.3884 -10.8501 -10.8501 -0.2939 -0.2939 -0.0161 -0.0161 1.3967 1.3967 8.7938 8.7938 11.3217 11.3217 11.4221 11.4221 11.8706 11.8706 k = 0.3135 0.1810 0.5120 ( 4964 PWs) bands (ev): -42.3884 -42.3884 -10.8580 -10.8580 -0.2919 -0.2919 0.0113 0.0113 1.4261 1.4261 8.8115 8.8115 11.2640 11.2640 11.4126 11.4126 11.8001 11.8001 k = 0.3074 0.1775 0.5019 ( 4972 PWs) bands (ev): -42.3884 -42.3884 -10.8665 -10.8665 -0.2936 -0.2936 0.0467 0.0467 1.4556 1.4556 8.8287 8.8287 11.1951 11.1951 11.4089 11.4089 11.7322 11.7322 k = 0.3012 0.1739 0.4919 ( 4964 PWs) bands (ev): -42.3884 -42.3884 -10.8754 -10.8754 -0.2966 -0.2966 0.0877 0.0877 1.4850 1.4850 8.8451 8.8451 11.1272 11.1272 11.4003 11.4003 11.6674 11.6674 k = 0.2951 0.1704 0.4819 ( 4966 PWs) bands (ev): -42.3884 -42.3884 -10.8850 -10.8850 -0.2991 -0.2991 0.1327 0.1327 1.5144 1.5144 8.8605 8.8605 11.0631 11.0631 11.3854 11.3854 11.6064 11.6064 k = 0.2889 0.1668 0.4718 ( 4962 PWs) bands (ev): -42.3884 -42.3884 -10.8951 -10.8951 -0.3002 -0.3002 0.1805 0.1805 1.5436 1.5436 8.8748 8.8748 11.0035 11.0035 11.3643 11.3643 11.5496 11.5496 k = 0.2828 0.1633 0.4618 ( 4962 PWs) bands (ev): -42.3885 -42.3885 -10.9057 -10.9057 -0.2990 -0.2990 0.2304 0.2304 1.5724 1.5724 8.8877 8.8877 10.9488 10.9488 11.3377 11.3377 11.4980 11.4980 k = 0.2766 0.1597 0.4518 ( 4968 PWs) bands (ev): -42.3885 -42.3885 -10.9169 -10.9169 -0.2951 -0.2951 0.2820 0.2820 1.6009 1.6009 8.8989 8.8989 10.8994 10.8994 11.3060 11.3060 11.4520 11.4520 k = 0.2705 0.1562 0.4417 ( 4960 PWs) bands (ev): -42.3885 -42.3885 -10.9286 -10.9286 -0.2883 -0.2883 0.3348 0.3348 1.6289 1.6289 8.9083 8.9083 10.8554 10.8554 11.2704 11.2704 11.4119 11.4119 k = 0.2643 0.1526 0.4317 ( 4954 PWs) bands (ev): -42.3885 -42.3885 -10.9409 -10.9409 -0.2783 -0.2783 0.3886 0.3886 1.6564 1.6564 8.9154 8.9154 10.8170 10.8170 11.2323 11.2323 11.3773 11.3773 k = 0.2582 0.1491 0.4216 ( 4942 PWs) bands (ev): -42.3885 -42.3885 -10.9536 -10.9536 -0.2649 -0.2649 0.4432 0.4432 1.6832 1.6832 8.9200 8.9200 10.7842 10.7842 11.1933 11.1933 11.3475 11.3475 k = 0.2520 0.1455 0.4116 ( 4948 PWs) bands (ev): -42.3886 -42.3886 -10.9667 -10.9667 -0.2481 -0.2481 0.4983 0.4983 1.7094 1.7094 8.9218 8.9218 10.7572 10.7572 11.1550 11.1550 11.3221 11.3221 k = 0.2459 0.1420 0.4016 ( 4948 PWs) bands (ev): -42.3886 -42.3886 -10.9803 -10.9803 -0.2279 -0.2279 0.5539 0.5539 1.7348 1.7348 8.9205 8.9205 10.7361 10.7361 11.1182 11.1182 11.3009 11.3009 k = 0.2398 0.1384 0.3915 ( 4958 PWs) bands (ev): -42.3886 -42.3886 -10.9944 -10.9944 -0.2041 -0.2041 0.6098 0.6098 1.7593 1.7593 8.9157 8.9157 10.7210 10.7210 11.0839 11.0839 11.2838 11.2838 k = 0.2336 0.1349 0.3815 ( 4952 PWs) bands (ev): -42.3886 -42.3886 -11.0088 -11.0088 -0.1769 -0.1769 0.6658 0.6658 1.7830 1.7830 8.9071 8.9071 10.7118 10.7118 11.0524 11.0524 11.2710 11.2710 k = 0.2275 0.1313 0.3714 ( 4962 PWs) bands (ev): -42.3887 -42.3887 -11.0235 -11.0235 -0.1461 -0.1461 0.7218 0.7218 1.8058 1.8058 8.8946 8.8946 10.7088 10.7088 11.0243 11.0243 11.2628 11.2628 k = 0.2213 0.1278 0.3614 ( 4962 PWs) bands (ev): -42.3887 -42.3887 -11.0386 -11.0386 -0.1120 -0.1120 0.7777 0.7777 1.8276 1.8276 8.8779 8.8779 10.7119 10.7119 10.9997 10.9997 11.2593 11.2593 k = 0.2152 0.1242 0.3514 ( 4952 PWs) bands (ev): -42.3887 -42.3887 -11.0540 -11.0540 -0.0744 -0.0744 0.8334 0.8334 1.8484 1.8484 8.8569 8.8569 10.7213 10.7213 10.9790 10.9790 11.2608 11.2608 k = 0.2090 0.1207 0.3413 ( 4952 PWs) bands (ev): -42.3888 -42.3888 -11.0695 -11.0695 -0.0336 -0.0336 0.8886 0.8886 1.8681 1.8681 8.8314 8.8314 10.7368 10.7368 10.9623 10.9623 11.2673 11.2673 k = 0.2029 0.1171 0.3313 ( 4968 PWs) bands (ev): -42.3888 -42.3888 -11.0853 -11.0853 0.0105 0.0105 0.9434 0.9434 1.8869 1.8869 8.8013 8.8013 10.7586 10.7586 10.9498 10.9498 11.2790 11.2790 k = 0.1967 0.1136 0.3212 ( 4960 PWs) bands (ev): -42.3888 -42.3888 -11.1013 -11.1013 0.0578 0.0578 0.9977 0.9977 1.9046 1.9046 8.7668 8.7668 10.7866 10.7866 10.9415 10.9415 11.2958 11.2958 k = 0.1906 0.1100 0.3112 ( 4948 PWs) bands (ev): -42.3889 -42.3889 -11.1173 -11.1173 0.1080 0.1080 1.0512 1.0512 1.9213 1.9213 8.7279 8.7279 10.8208 10.8208 10.9378 10.9378 11.3177 11.3177 k = 0.1844 0.1065 0.3012 ( 4948 PWs) bands (ev): -42.3889 -42.3889 -11.1334 -11.1334 0.1612 0.1612 1.1039 1.1039 1.9370 1.9370 8.6846 8.6846 10.8613 10.8613 10.9386 10.9386 11.3446 11.3446 k = 0.1783 0.1029 0.2911 ( 4940 PWs) bands (ev): -42.3889 -42.3889 -11.1495 -11.1495 0.2171 0.2171 1.1556 1.1556 1.9518 1.9518 8.6371 8.6371 10.9079 10.9079 10.9442 10.9442 11.3762 11.3762 k = 0.1721 0.0994 0.2811 ( 4940 PWs) bands (ev): -42.3889 -42.3889 -11.1656 -11.1656 0.2756 0.2756 1.2064 1.2064 1.9656 1.9656 8.5857 8.5857 10.9524 10.9524 10.9628 10.9628 11.4125 11.4125 k = 0.1660 0.0958 0.2711 ( 4952 PWs) bands (ev): -42.3890 -42.3890 -11.1817 -11.1817 0.3366 0.3366 1.2561 1.2561 1.9784 1.9784 8.5304 8.5304 10.9687 10.9687 11.0206 11.0206 11.4530 11.4530 k = 0.1598 0.0923 0.2610 ( 4936 PWs) bands (ev): -42.3890 -42.3890 -11.1976 -11.1976 0.3997 0.3997 1.3046 1.3046 1.9905 1.9905 8.4716 8.4716 10.9887 10.9887 11.0857 11.0857 11.4976 11.4976 k = 0.1537 0.0887 0.2510 ( 4936 PWs) bands (ev): -42.3890 -42.3890 -11.2133 -11.2133 0.4649 0.4649 1.3519 1.3519 2.0018 2.0018 8.4095 8.4095 11.0134 11.0134 11.1569 11.1569 11.5459 11.5459 k = 0.1475 0.0852 0.2409 ( 4936 PWs) bands (ev): -42.3891 -42.3891 -11.2288 -11.2288 0.5318 0.5318 1.3978 1.3978 2.0123 2.0123 8.3443 8.3443 11.0431 11.0431 11.2341 11.2341 11.5976 11.5976 k = 0.1414 0.0816 0.2309 ( 4936 PWs) bands (ev): -42.3891 -42.3891 -11.2441 -11.2441 0.6002 0.6002 1.4424 1.4424 2.0223 2.0223 8.2763 8.2763 11.0776 11.0776 11.3172 11.3172 11.6523 11.6523 k = 0.1352 0.0781 0.2209 ( 4936 PWs) bands (ev): -42.3891 -42.3891 -11.2591 -11.2591 0.6698 0.6698 1.4856 1.4856 2.0316 2.0316 8.2058 8.2058 11.1170 11.1170 11.4062 11.4062 11.7097 11.7097 k = 0.1291 0.0745 0.2108 ( 4936 PWs) bands (ev): -42.3892 -42.3892 -11.2737 -11.2737 0.7403 0.7403 1.5275 1.5275 2.0405 2.0405 8.1331 8.1331 11.1613 11.1613 11.5009 11.5009 11.7693 11.7693 k = 0.1230 0.0710 0.2008 ( 4926 PWs) bands (ev): -42.3892 -42.3892 -11.2880 -11.2880 0.8112 0.8112 1.5679 1.5679 2.0489 2.0489 8.0586 8.0586 11.2103 11.2103 11.6013 11.6013 11.8306 11.8306 k = 0.1168 0.0674 0.1907 ( 4942 PWs) bands (ev): -42.3892 -42.3892 -11.3018 -11.3018 0.8822 0.8822 1.6071 1.6071 2.0571 2.0571 7.9825 7.9825 11.2639 11.2639 11.7071 11.7071 11.8932 11.8932 k = 0.1107 0.0639 0.1807 ( 4944 PWs) bands (ev): -42.3893 -42.3893 -11.3152 -11.3152 0.9528 0.9528 1.6450 1.6450 2.0649 2.0649 7.9052 7.9052 11.3221 11.3221 11.8184 11.8184 11.9565 11.9565 k = 0.1045 0.0603 0.1707 ( 4950 PWs) bands (ev): -42.3893 -42.3893 -11.3281 -11.3281 1.0224 1.0224 1.6819 1.6819 2.0726 2.0726 7.8273 7.8273 11.3845 11.3845 11.9349 11.9349 12.0198 12.0198 k = 0.0984 0.0568 0.1606 ( 4948 PWs) bands (ev): -42.3893 -42.3893 -11.3404 -11.3404 1.0905 1.0905 1.7179 1.7179 2.0801 2.0801 7.7490 7.7490 11.4511 11.4511 12.0556 12.0556 12.0834 12.0834 k = 0.0922 0.0532 0.1506 ( 4948 PWs) bands (ev): -42.3894 -42.3894 -11.3522 -11.3522 1.1564 1.1564 1.7532 1.7532 2.0875 2.0875 7.6708 7.6708 11.5215 11.5215 12.1416 12.1416 12.1852 12.1852 k = 0.0861 0.0497 0.1405 ( 4952 PWs) bands (ev): -42.3894 -42.3894 -11.3634 -11.3634 1.2195 1.2195 1.7881 1.7881 2.0948 2.0948 7.5933 7.5933 11.5954 11.5954 12.2004 12.2004 12.3163 12.3163 k = 0.0799 0.0461 0.1305 ( 4964 PWs) bands (ev): -42.3894 -42.3894 -11.3739 -11.3739 1.2790 1.2790 1.8228 1.8228 2.1021 2.1021 7.5169 7.5169 11.6724 11.6724 12.2553 12.2553 12.4528 12.4528 k = 0.0738 0.0426 0.1205 ( 4972 PWs) bands (ev): -42.3895 -42.3895 -11.3838 -11.3838 1.3343 1.3343 1.8576 1.8576 2.1092 2.1092 7.4424 7.4424 11.7519 11.7519 12.3055 12.3055 12.5938 12.5938 k = 0.0676 0.0390 0.1104 ( 4972 PWs) bands (ev): -42.3895 -42.3895 -11.3930 -11.3930 1.3848 1.3848 1.8925 1.8925 2.1161 2.1161 7.3702 7.3702 11.8333 11.8333 12.3501 12.3501 12.6651 12.6651 k = 0.0615 0.0355 0.1004 ( 4971 PWs) bands (ev): -42.3895 -42.3895 -11.4015 -11.4015 1.4301 1.4301 1.9277 1.9277 2.1229 2.1229 7.3010 7.3010 11.9159 11.9159 12.3884 12.3884 12.6355 12.6355 k = 0.0553 0.0319 0.0904 ( 4971 PWs) bands (ev): -42.3895 -42.3895 -11.4092 -11.4092 1.4699 1.4699 1.9627 1.9627 2.1294 2.1294 7.2355 7.2355 11.9989 11.9989 12.4200 12.4200 12.6087 12.6087 k = 0.0492 0.0284 0.0803 ( 4971 PWs) bands (ev): -42.3895 -42.3895 -11.4162 -11.4162 1.5042 1.5042 1.9972 1.9972 2.1355 2.1355 7.1744 7.1744 12.0809 12.0809 12.4448 12.4448 12.5847 12.5847 k = 0.0430 0.0248 0.0703 ( 4971 PWs) bands (ev): -42.3895 -42.3895 -11.4224 -11.4224 1.5331 1.5331 2.0305 2.0305 2.1411 2.1411 7.1184 7.1184 12.1608 12.1608 12.4633 12.4633 12.5636 12.5636 k = 0.0369 0.0213 0.0602 ( 4971 PWs) bands (ev): -42.3896 -42.3896 -11.4278 -11.4278 1.5571 1.5571 2.0617 2.0617 2.1462 2.1462 7.0682 7.0682 12.2369 12.2369 12.4763 12.4763 12.5452 12.5452 k = 0.0307 0.0177 0.0502 ( 4967 PWs) bands (ev): -42.3896 -42.3896 -11.4324 -11.4324 1.5764 1.5764 2.0901 2.0901 2.1507 2.1507 7.0243 7.0243 12.3072 12.3072 12.4847 12.4847 12.5297 12.5297 k = 0.0246 0.0142 0.0402 ( 4971 PWs) bands (ev): -42.3896 -42.3896 -11.4362 -11.4362 1.5916 1.5916 2.1146 2.1146 2.1545 2.1545 6.9875 6.9875 12.3697 12.3697 12.4898 12.4898 12.5170 12.5170 k = 0.0184 0.0106 0.0301 ( 4971 PWs) bands (ev): -42.3896 -42.3896 -11.4391 -11.4391 1.6030 1.6030 2.1346 2.1346 2.1575 2.1575 6.9582 6.9582 12.4218 12.4218 12.4925 12.4925 12.5071 12.5071 k = 0.0123 0.0071 0.0201 ( 4961 PWs) bands (ev): -42.3896 -42.3896 -11.4412 -11.4412 1.6109 1.6109 2.1493 2.1493 2.1597 2.1597 6.9370 6.9370 12.4613 12.4613 12.4938 12.4938 12.5001 12.5001 k = 0.0061 0.0035 0.0100 ( 4957 PWs) bands (ev): -42.3896 -42.3896 -11.4425 -11.4425 1.6155 1.6155 2.1584 2.1584 2.1610 2.1610 6.9241 6.9241 12.4860 12.4860 12.4943 12.4943 12.4958 12.4958 k = 0.0000 0.0000 0.0000 ( 4957 PWs) bands (ev): -42.3896 -42.3896 -11.4429 -11.4429 1.6171 1.6171 2.1614 2.1614 2.1614 2.1614 6.9198 6.9198 12.4944 12.4944 12.4944 12.4944 12.4944 12.4944 k = 0.0000 0.0000 0.0000 ( 4957 PWs) bands (ev): -42.3896 -42.3896 -11.4429 -11.4429 1.6171 1.6171 2.1614 2.1614 2.1614 2.1614 6.9198 6.9198 12.4944 12.4944 12.4944 12.4944 12.4944 12.4944 k = 0.0100 0.0058 0.0041 ( 4957 PWs) bands (ev): -42.3896 -42.3896 -11.4425 -11.4425 1.6156 1.6156 2.1583 2.1583 2.1611 2.1611 6.9241 6.9241 12.4856 12.4856 12.4953 12.4953 12.4953 12.4953 k = 0.0200 0.0115 0.0082 ( 4960 PWs) bands (ev): -42.3896 -42.3896 -11.4412 -11.4412 1.6109 1.6109 2.1489 2.1489 2.1603 2.1603 6.9369 6.9369 12.4597 12.4597 12.4977 12.4977 12.4980 12.4980 k = 0.0300 0.0173 0.0122 ( 4972 PWs) bands (ev): -42.3896 -42.3896 -11.4392 -11.4392 1.6030 1.6030 2.1337 2.1337 2.1588 2.1588 6.9579 6.9579 12.4187 12.4187 12.5013 12.5013 12.5021 12.5021 k = 0.0400 0.0231 0.0163 ( 4966 PWs) bands (ev): -42.3896 -42.3896 -11.4362 -11.4362 1.5915 1.5915 2.1132 2.1132 2.1567 2.1567 6.9867 6.9867 12.3649 12.3649 12.5054 12.5054 12.5069 12.5069 k = 0.0500 0.0289 0.0204 ( 4978 PWs) bands (ev): -42.3896 -42.3896 -11.4325 -11.4325 1.5760 1.5760 2.0884 2.0884 2.1541 2.1541 7.0229 7.0229 12.3013 12.3013 12.5090 12.5090 12.5114 12.5114 k = 0.0600 0.0346 0.0245 ( 4978 PWs) bands (ev): -42.3896 -42.3896 -11.4279 -11.4279 1.5559 1.5559 2.0603 2.0603 2.1509 2.1509 7.0656 7.0656 12.2308 12.2308 12.5106 12.5106 12.5141 12.5141 k = 0.0700 0.0404 0.0286 ( 4972 PWs) bands (ev): -42.3895 -42.3895 -11.4226 -11.4226 1.5306 1.5306 2.0301 2.0301 2.1472 2.1472 7.1143 7.1143 12.1558 12.1558 12.5081 12.5081 12.5130 12.5130 k = 0.0800 0.0462 0.0327 ( 4975 PWs) bands (ev): -42.3895 -42.3895 -11.4164 -11.4164 1.4994 1.4994 1.9990 1.9990 2.1429 2.1429 7.1681 7.1681 12.0787 12.0787 12.4988 12.4988 12.5054 12.5054 k = 0.0900 0.0520 0.0367 ( 4975 PWs) bands (ev): -42.3895 -42.3895 -11.4095 -11.4095 1.4617 1.4617 1.9683 1.9683 2.1382 2.1382 7.2259 7.2259 12.0015 12.0015 12.4800 12.4800 12.4883 12.4883 k = 0.1000 0.0577 0.0408 ( 4975 PWs) bands (ev): -42.3895 -42.3895 -11.4019 -11.4019 1.4173 1.4173 1.9390 1.9390 2.1330 2.1330 7.2870 7.2870 11.9259 11.9259 12.4487 12.4487 12.4589 12.4589 k = 0.1100 0.0635 0.0449 ( 4981 PWs) bands (ev): -42.3895 -42.3895 -11.3935 -11.3935 1.3661 1.3661 1.9116 1.9116 2.1273 2.1273 7.3502 7.3502 11.8536 11.8536 12.4035 12.4035 12.4153 12.4153 k = 0.1200 0.0693 0.0490 ( 4975 PWs) bands (ev): -42.3895 -42.3895 -11.3845 -11.3845 1.3084 1.3084 1.8866 1.8866 2.1213 2.1213 7.4147 7.4147 11.7857 11.7857 12.3445 12.3445 12.3574 12.3574 k = 0.1300 0.0751 0.0531 ( 4969 PWs) bands (ev): -42.3894 -42.3894 -11.3747 -11.3747 1.2448 1.2448 1.8639 1.8639 2.1148 2.1148 7.4792 7.4792 11.7236 11.7236 12.2734 12.2734 12.2869 12.2869 k = 0.1400 0.0808 0.0572 ( 4960 PWs) bands (ev): -42.3894 -42.3894 -11.3644 -11.3644 1.1759 1.1759 1.8433 1.8433 2.1080 2.1080 7.5429 7.5429 11.6684 11.6684 12.1928 12.1928 12.2065 12.2065 k = 0.1500 0.0866 0.0612 ( 4960 PWs) bands (ev): -42.3894 -42.3894 -11.3534 -11.3534 1.1026 1.1026 1.8247 1.8247 2.1009 2.1009 7.6046 7.6046 11.6211 11.6211 12.1055 12.1055 12.1189 12.1189 k = 0.1600 0.0924 0.0653 ( 4957 PWs) bands (ev): -42.3893 -42.3893 -11.3419 -11.3419 1.0258 1.0258 1.8078 1.8078 2.0935 2.0935 7.6635 7.6635 11.5826 11.5826 12.0137 12.0137 12.0267 12.0267 k = 0.1700 0.0981 0.0694 ( 4939 PWs) bands (ev): -42.3893 -42.3893 -11.3298 -11.3298 0.9460 0.9460 1.7921 1.7921 2.0858 2.0858 7.7185 7.7185 11.5537 11.5537 11.9194 11.9194 11.9317 11.9317 k = 0.1800 0.1039 0.0735 ( 4936 PWs) bands (ev): -42.3893 -42.3893 -11.3173 -11.3173 0.8641 0.8641 1.7775 1.7775 2.0779 2.0779 7.7688 7.7688 11.5350 11.5350 11.8241 11.8241 11.8354 11.8354 k = 0.1900 0.1097 0.0776 ( 4942 PWs) bands (ev): -42.3893 -42.3893 -11.3043 -11.3043 0.7807 0.7807 1.7639 1.7639 2.0699 2.0699 7.8137 7.8137 11.5269 11.5269 11.7290 11.7290 11.7390 11.7390 k = 0.2000 0.1155 0.0816 ( 4957 PWs) bands (ev): -42.3892 -42.3892 -11.2909 -11.2909 0.6962 0.6962 1.7510 1.7510 2.0617 2.0617 7.8527 7.8527 11.5285 11.5285 11.6362 11.6362 11.6431 11.6431 k = 0.2100 0.1212 0.0857 ( 4945 PWs) bands (ev): -42.3892 -42.3892 -11.2772 -11.2772 0.6113 0.6113 1.7387 1.7387 2.0534 2.0534 7.8854 7.8854 11.5201 11.5201 11.5485 11.5485 11.5662 11.5662 k = 0.2200 0.1270 0.0898 ( 4945 PWs) bands (ev): -42.3892 -42.3892 -11.2631 -11.2631 0.5262 0.5262 1.7269 1.7269 2.0450 2.0450 7.9115 7.9115 11.4414 11.4414 11.4556 11.4556 11.5796 11.5796 k = 0.2300 0.1328 0.0939 ( 4933 PWs) bands (ev): -42.3891 -42.3891 -11.2488 -11.2488 0.4415 0.4415 1.7156 1.7156 2.0366 2.0366 7.9310 7.9310 11.3530 11.3530 11.3647 11.3647 11.6162 11.6162 k = 0.2400 0.1386 0.0980 ( 4942 PWs) bands (ev): -42.3891 -42.3891 -11.2343 -11.2343 0.3574 0.3574 1.7047 1.7047 2.0282 2.0282 7.9441 7.9441 11.2657 11.2657 11.2761 11.2761 11.6649 11.6649 k = 0.2500 0.1443 0.1021 ( 4939 PWs) bands (ev): -42.3891 -42.3891 -11.2196 -11.2196 0.2742 0.2742 1.6942 1.6942 2.0198 2.0198 7.9512 7.9512 11.1806 11.1806 11.1900 11.1900 11.7242 11.7242 k = 0.2600 0.1501 0.1061 ( 4945 PWs) bands (ev): -42.3890 -42.3890 -11.2048 -11.2048 0.1924 0.1924 1.6841 1.6841 2.0115 2.0115 7.9527 7.9527 11.0980 11.0980 11.1066 11.1066 11.7933 11.7933 k = 0.2700 0.1559 0.1102 ( 4942 PWs) bands (ev): -42.3890 -42.3890 -11.1900 -11.1900 0.1121 0.1121 1.6743 1.6743 2.0033 2.0033 7.9491 7.9491 11.0181 11.0181 11.0260 11.0260 11.8712 11.8712 k = 0.2800 0.1617 0.1143 ( 4942 PWs) bands (ev): -42.3890 -42.3890 -11.1752 -11.1752 0.0335 0.0335 1.6648 1.6648 1.9952 1.9952 7.9411 7.9411 10.9411 10.9411 10.9484 10.9484 11.9571 11.9571 k = 0.2900 0.1674 0.1184 ( 4930 PWs) bands (ev): -42.3889 -42.3889 -11.1605 -11.1605 -0.0431 -0.0431 1.6557 1.6557 1.9872 1.9872 7.9294 7.9294 10.8671 10.8671 10.8738 10.8738 12.0498 12.0498 k = 0.3000 0.1732 0.1225 ( 4948 PWs) bands (ev): -42.3889 -42.3889 -11.1460 -11.1460 -0.1174 -0.1174 1.6469 1.6469 1.9795 1.9795 7.9144 7.9144 10.7962 10.7962 10.8022 10.8022 12.1483 12.1483 k = 0.3100 0.1790 0.1266 ( 4949 PWs) bands (ev): -42.3889 -42.3889 -11.1316 -11.1316 -0.1893 -0.1893 1.6384 1.6384 1.9719 1.9719 7.8969 7.8969 10.7284 10.7284 10.7339 10.7339 12.2517 12.2517 k = 0.3200 0.1848 0.1306 ( 4952 PWs) bands (ev): -42.3889 -42.3889 -11.1175 -11.1175 -0.2587 -0.2587 1.6303 1.6303 1.9646 1.9646 7.8775 7.8775 10.6639 10.6639 10.6688 10.6688 12.3588 12.3588 k = 0.3300 0.1905 0.1347 ( 4964 PWs) bands (ev): -42.3888 -42.3888 -11.1038 -11.1038 -0.3252 -0.3252 1.6226 1.6226 1.9575 1.9575 7.8566 7.8566 10.6026 10.6026 10.6070 10.6070 12.4687 12.4687 k = 0.3400 0.1963 0.1388 ( 4964 PWs) bands (ev): -42.3888 -42.3888 -11.0904 -11.0904 -0.3888 -0.3888 1.6152 1.6152 1.9508 1.9508 7.8349 7.8349 10.5446 10.5446 10.5486 10.5486 12.5801 12.5801 k = 0.3500 0.2021 0.1429 ( 4964 PWs) bands (ev): -42.3888 -42.3888 -11.0775 -11.0775 -0.4494 -0.4494 1.6082 1.6082 1.9443 1.9443 7.8127 7.8127 10.4900 10.4900 10.4935 10.4935 12.6920 12.6920 k = 0.3600 0.2078 0.1470 ( 4970 PWs) bands (ev): -42.3888 -42.3888 -11.0651 -11.0651 -0.5067 -0.5067 1.6016 1.6016 1.9382 1.9382 7.7904 7.7904 10.4387 10.4387 10.4418 10.4418 12.8034 12.8034 k = 0.3700 0.2136 0.1511 ( 4958 PWs) bands (ev): -42.3887 -42.3887 -11.0532 -11.0532 -0.5606 -0.5606 1.5954 1.5954 1.9324 1.9324 7.7684 7.7684 10.3909 10.3909 10.3936 10.3936 12.9132 12.9132 k = 0.3800 0.2194 0.1551 ( 4958 PWs) bands (ev): -42.3887 -42.3887 -11.0420 -11.0420 -0.6110 -0.6110 1.5896 1.5896 1.9269 1.9269 7.7470 7.7470 10.3465 10.3465 10.3488 10.3488 13.0201 13.0201 k = 0.3900 0.2252 0.1592 ( 4958 PWs) bands (ev): -42.3887 -42.3887 -11.0314 -11.0314 -0.6579 -0.6579 1.5843 1.5843 1.9219 1.9219 7.7264 7.7264 10.3056 10.3056 10.3076 10.3076 13.1232 13.1232 k = 0.4000 0.2309 0.1633 ( 4946 PWs) bands (ev): -42.3887 -42.3887 -11.0216 -11.0216 -0.7010 -0.7010 1.5794 1.5794 1.9172 1.9172 7.7070 7.7070 10.2682 10.2682 10.2699 10.2699 13.2212 13.2212 k = 0.4100 0.2367 0.1674 ( 4952 PWs) bands (ev): -42.3886 -42.3886 -11.0125 -11.0125 -0.7403 -0.7403 1.5749 1.5749 1.9130 1.9130 7.6889 7.6889 10.2342 10.2342 10.2357 10.2357 13.3132 13.3132 k = 0.4200 0.2425 0.1715 ( 4958 PWs) bands (ev): -42.3886 -42.3886 -11.0043 -11.0043 -0.7758 -0.7758 1.5708 1.5708 1.9091 1.9091 7.6722 7.6722 10.2038 10.2038 10.2050 10.2050 13.3981 13.3981 k = 0.4300 0.2483 0.1755 ( 4961 PWs) bands (ev): -42.3886 -42.3886 -10.9969 -10.9969 -0.8072 -0.8072 1.5673 1.5673 1.9057 1.9057 7.6572 7.6572 10.1770 10.1770 10.1779 10.1779 13.4750 13.4750 k = 0.4400 0.2540 0.1796 ( 4952 PWs) bands (ev): -42.3886 -42.3886 -10.9905 -10.9905 -0.8346 -0.8346 1.5641 1.5641 1.9027 1.9027 7.6440 7.6440 10.1537 10.1537 10.1545 10.1545 13.5431 13.5431 k = 0.4500 0.2598 0.1837 ( 4952 PWs) bands (ev): -42.3886 -42.3886 -10.9850 -10.9850 -0.8579 -0.8579 1.5615 1.5615 1.9002 1.9002 7.6326 7.6326 10.1340 10.1340 10.1346 10.1346 13.6017 13.6017 k = 0.4600 0.2656 0.1878 ( 4952 PWs) bands (ev): -42.3886 -42.3886 -10.9804 -10.9804 -0.8771 -0.8771 1.5593 1.5593 1.8981 1.8981 7.6232 7.6232 10.1178 10.1178 10.1183 10.1183 13.6502 13.6502 k = 0.4700 0.2714 0.1919 ( 4958 PWs) bands (ev): -42.3886 -42.3886 -10.9768 -10.9768 -0.8920 -0.8920 1.5576 1.5576 1.8965 1.8965 7.6158 7.6158 10.1053 10.1053 10.1056 10.1056 13.6884 13.6884 k = 0.4800 0.2771 0.1960 ( 4952 PWs) bands (ev): -42.3886 -42.3886 -10.9742 -10.9742 -0.9027 -0.9027 1.5564 1.5564 1.8953 1.8953 7.6104 7.6104 10.0963 10.0963 10.0965 10.0965 13.7158 13.7158 k = 0.4900 0.2829 0.2000 ( 4940 PWs) bands (ev): -42.3886 -42.3886 -10.9727 -10.9727 -0.9091 -0.9091 1.5557 1.5557 1.8946 1.8946 7.6072 7.6072 10.0909 10.0909 10.0911 10.0911 13.7324 13.7324 k = 0.5000 0.2887 0.2041 ( 4940 PWs) bands (ev): -42.3886 -42.3886 -10.9722 -10.9722 -0.9112 -0.9112 1.5554 1.5554 1.8944 1.8944 7.6062 7.6062 10.0891 10.0891 10.0893 10.0893 13.7379 13.7379 k = 0.5000 0.2887 0.2041 ( 4940 PWs) bands (ev): -42.3886 -42.3886 -10.9722 -10.9722 -0.9112 -0.9112 1.5554 1.5554 1.8944 1.8944 7.6062 7.6062 10.0891 10.0891 10.0893 10.0893 13.7379 13.7379 k = 0.5036 0.2784 0.2100 ( 4940 PWs) bands (ev): -42.3886 -42.3886 -10.9719 -10.9719 -0.9105 -0.9105 1.5531 1.5531 1.8918 1.8918 7.6115 7.6115 10.0880 10.0880 10.0920 10.0920 13.7353 13.7353 k = 0.5071 0.2681 0.2158 ( 4948 PWs) bands (ev): -42.3886 -42.3886 -10.9711 -10.9711 -0.9084 -0.9084 1.5460 1.5460 1.8842 1.8842 7.6275 7.6275 10.0845 10.0845 10.1002 10.1002 13.7277 13.7277 k = 0.5107 0.2577 0.2216 ( 4949 PWs) bands (ev): -42.3886 -42.3886 -10.9698 -10.9698 -0.9048 -0.9048 1.5339 1.5339 1.8719 1.8719 7.6539 7.6539 10.0789 10.0789 10.1140 10.1140 13.7148 13.7148 k = 0.5143 0.2474 0.2275 ( 4947 PWs) bands (ev): -42.3885 -42.3885 -10.9679 -10.9679 -0.8998 -0.8998 1.5167 1.5167 1.8555 1.8555 7.6902 7.6902 10.0714 10.0714 10.1333 10.1333 13.6965 13.6965 k = 0.5179 0.2371 0.2333 ( 4947 PWs) bands (ev): -42.3885 -42.3885 -10.9656 -10.9656 -0.8934 -0.8934 1.4940 1.4940 1.8358 1.8358 7.7359 7.7359 10.0623 10.0623 10.1579 10.1579 13.6725 13.6725 k = 0.5214 0.2268 0.2391 ( 4955 PWs) bands (ev): -42.3885 -42.3885 -10.9627 -10.9627 -0.8855 -0.8855 1.4656 1.4656 1.8134 1.8134 7.7902 7.7902 10.0520 10.0520 10.1877 10.1877 13.6425 13.6425 k = 0.5250 0.2165 0.2449 ( 4963 PWs) bands (ev): -42.3885 -42.3885 -10.9593 -10.9593 -0.8763 -0.8763 1.4313 1.4313 1.7894 1.7894 7.8523 7.8523 10.0411 10.0411 10.2227 10.2227 13.6064 13.6064 k = 0.5286 0.2062 0.2508 ( 4963 PWs) bands (ev): -42.3885 -42.3885 -10.9555 -10.9555 -0.8658 -0.8658 1.3909 1.3909 1.7643 1.7643 7.9212 7.9212 10.0302 10.0302 10.2627 10.2627 13.5640 13.5640 k = 0.5321 0.1959 0.2566 ( 4965 PWs) bands (ev): -42.3885 -42.3885 -10.9513 -10.9513 -0.8538 -0.8538 1.3447 1.3447 1.7387 1.7387 7.9957 7.9957 10.0202 10.0202 10.3075 10.3075 13.5154 13.5154 k = 0.5357 0.1856 0.2624 ( 4964 PWs) bands (ev): -42.3885 -42.3885 -10.9466 -10.9466 -0.8406 -0.8406 1.2931 1.2931 1.7129 1.7129 8.0745 8.0745 10.0119 10.0119 10.3570 10.3570 13.4607 13.4607 k = 0.5393 0.1753 0.2683 ( 4962 PWs) bands (ev): -42.3885 -42.3885 -10.9415 -10.9415 -0.8261 -0.8261 1.2364 1.2364 1.6873 1.6873 8.1561 8.1561 10.0064 10.0064 10.4110 10.4110 13.4000 13.4000 k = 0.5429 0.1650 0.2741 ( 4962 PWs) bands (ev): -42.3885 -42.3885 -10.9360 -10.9360 -0.8103 -0.8103 1.1756 1.1756 1.6617 1.6617 8.2388 8.2388 10.0050 10.0050 10.4692 10.4692 13.3338 13.3338 k = 0.5464 0.1546 0.2799 ( 4960 PWs) bands (ev): -42.3885 -42.3885 -10.9302 -10.9302 -0.7934 -0.7934 1.1111 1.1111 1.6363 1.6363 8.3209 8.3209 10.0090 10.0090 10.5314 10.5314 13.2625 13.2625 k = 0.5500 0.1443 0.2858 ( 4960 PWs) bands (ev): -42.3885 -42.3885 -10.9241 -10.9241 -0.7753 -0.7753 1.0438 1.0438 1.6109 1.6109 8.4004 8.4004 10.0201 10.0201 10.5973 10.5973 13.1866 13.1866 k = 0.5536 0.1340 0.2916 ( 4966 PWs) bands (ev): -42.3885 -42.3885 -10.9178 -10.9178 -0.7561 -0.7561 0.9743 0.9743 1.5857 1.5857 8.4751 8.4751 10.0399 10.0399 10.6668 10.6668 13.1067 13.1067 k = 0.5571 0.1237 0.2974 ( 4967 PWs) bands (ev): -42.3885 -42.3885 -10.9112 -10.9112 -0.7359 -0.7359 0.9033 0.9033 1.5604 1.5604 8.5431 8.5431 10.0699 10.0699 10.7395 10.7395 13.0236 13.0236 k = 0.5607 0.1134 0.3033 ( 4969 PWs) bands (ev): -42.3885 -42.3885 -10.9044 -10.9044 -0.7148 -0.7148 0.8316 0.8316 1.5353 1.5353 8.6026 8.6026 10.1113 10.1113 10.8151 10.8151 12.9379 12.9379 k = 0.5643 0.1031 0.3091 ( 4969 PWs) bands (ev): -42.3884 -42.3884 -10.8974 -10.8974 -0.6928 -0.6928 0.7595 0.7595 1.5102 1.5102 8.6525 8.6525 10.1647 10.1647 10.8933 10.8933 12.8505 12.8505 k = 0.5679 0.0928 0.3149 ( 4969 PWs) bands (ev): -42.3884 -42.3884 -10.8904 -10.8904 -0.6702 -0.6702 0.6879 0.6879 1.4852 1.4852 8.6920 8.6920 10.2300 10.2300 10.9739 10.9739 12.7622 12.7622 k = 0.5714 0.0825 0.3208 ( 4957 PWs) bands (ev): -42.3884 -42.3884 -10.8833 -10.8833 -0.6472 -0.6472 0.6172 0.6172 1.4603 1.4603 8.7215 8.7215 10.3062 10.3062 11.0563 11.0563 12.6741 12.6741 k = 0.5750 0.0722 0.3266 ( 4963 PWs) bands (ev): -42.3884 -42.3884 -10.8761 -10.8761 -0.6238 -0.6238 0.5480 0.5480 1.4357 1.4357 8.7415 8.7415 10.3914 10.3914 11.1404 11.1404 12.5874 12.5874 k = 0.5786 0.0619 0.3324 ( 4965 PWs) bands (ev): -42.3884 -42.3884 -10.8691 -10.8691 -0.6004 -0.6004 0.4810 0.4810 1.4113 1.4113 8.7532 8.7532 10.4832 10.4832 11.2257 11.2257 12.5036 12.5036 k = 0.5821 0.0515 0.3383 ( 4961 PWs) bands (ev): -42.3884 -42.3884 -10.8620 -10.8620 -0.5773 -0.5773 0.4167 0.4167 1.3873 1.3873 8.7580 8.7580 10.5783 10.5783 11.3118 11.3118 12.4245 12.4245 k = 0.5857 0.0412 0.3441 ( 4967 PWs) bands (ev): -42.3884 -42.3884 -10.8552 -10.8552 -0.5550 -0.5550 0.3558 0.3558 1.3637 1.3637 8.7570 8.7570 10.6729 10.6729 11.3984 11.3984 12.3526 12.3526 k = 0.5893 0.0309 0.3499 ( 4969 PWs) bands (ev): -42.3884 -42.3884 -10.8485 -10.8485 -0.5341 -0.5341 0.2992 0.2992 1.3405 1.3405 8.7516 8.7516 10.7626 10.7626 11.4850 11.4850 12.2910 12.2910 k = 0.5929 0.0206 0.3558 ( 4971 PWs) bands (ev): -42.3883 -42.3883 -10.8420 -10.8420 -0.5151 -0.5151 0.2477 0.2477 1.3179 1.3179 8.7429 8.7429 10.8421 10.8421 11.5712 11.5712 12.2436 12.2436 k = 0.5964 0.0103 0.3616 ( 4969 PWs) bands (ev): -42.3883 -42.3883 -10.8358 -10.8358 -0.4990 -0.4990 0.2024 0.2024 1.2959 1.2959 8.7316 8.7316 10.9057 10.9057 11.6565 11.6565 12.2148 12.2148 k = 0.6000 0.0000 0.3674 ( 4972 PWs) bands (ev): -42.3883 -42.3883 -10.8299 -10.8299 -0.4867 -0.4867 0.1644 0.1644 1.2746 1.2746 8.7187 8.7187 10.9484 10.9484 11.7405 11.7405 12.2085 12.2085 k = 0.6036-0.0103 0.3733 ( 4972 PWs) bands (ev): -42.3883 -42.3883 -10.8245 -10.8245 -0.4793 -0.4793 0.1349 0.1349 1.2540 1.2540 8.7047 8.7047 10.9669 10.9669 11.8228 11.8228 12.2261 12.2261 k = 0.6071-0.0206 0.3791 ( 4970 PWs) bands (ev): -42.3883 -42.3883 -10.8194 -10.8194 -0.4773 -0.4773 0.1145 0.1145 1.2343 1.2343 8.6901 8.6901 10.9613 10.9613 11.9034 11.9034 12.2658 12.2658 k = 0.6107-0.0309 0.3849 ( 4970 PWs) bands (ev): -42.3883 -42.3883 -10.8148 -10.8148 -0.4812 -0.4812 0.1039 0.1039 1.2155 1.2155 8.6755 8.6755 10.9346 10.9346 11.9820 11.9820 12.3223 12.3223 k = 0.6143-0.0412 0.3908 ( 4974 PWs) bands (ev): -42.3883 -42.3883 -10.8108 -10.8108 -0.4906 -0.4906 0.1027 0.1027 1.1977 1.1977 8.6611 8.6611 10.8915 10.8915 12.0586 12.0586 12.3885 12.3885 k = 0.6179-0.0515 0.3966 ( 4970 PWs) bands (ev): -42.3883 -42.3883 -10.8073 -10.8073 -0.5046 -0.5046 0.1100 0.1100 1.1809 1.1809 8.6473 8.6473 10.8365 10.8365 12.1329 12.1329 12.4570 12.4570 k = 0.6214-0.0619 0.4024 ( 4968 PWs) bands (ev): -42.3883 -42.3883 -10.8044 -10.8044 -0.5218 -0.5218 0.1247 0.1247 1.1652 1.1652 8.6343 8.6343 10.7733 10.7733 12.2046 12.2046 12.5211 12.5211 k = 0.6250-0.0722 0.4082 ( 4944 PWs) bands (ev): -42.3883 -42.3883 -10.8022 -10.8022 -0.5411 -0.5411 0.1455 0.1455 1.1506 1.1506 8.6223 8.6223 10.7051 10.7051 12.2733 12.2733 12.5753 12.5753 k = 0.6250-0.0722 0.4082 ( 4944 PWs) bands (ev): -42.3883 -42.3883 -10.8022 -10.8022 -0.5411 -0.5411 0.1455 0.1455 1.1506 1.1506 8.6223 8.6223 10.7051 10.7051 12.2733 12.2733 12.5753 12.5753 k = 0.6190-0.0687 0.4180 ( 4957 PWs) bands (ev): -42.3883 -42.3883 -10.8021 -10.8021 -0.5403 -0.5403 0.1452 0.1452 1.1489 1.1489 8.6275 8.6275 10.7058 10.7058 12.2625 12.2625 12.5716 12.5716 k = 0.6131-0.0653 0.4277 ( 4955 PWs) bands (ev): -42.3883 -42.3883 -10.8019 -10.8019 -0.5381 -0.5381 0.1443 0.1443 1.1437 1.1437 8.6431 8.6431 10.7081 10.7081 12.2310 12.2310 12.5607 12.5607 k = 0.6071-0.0619 0.4374 ( 4954 PWs) bands (ev): -42.3883 -42.3883 -10.8015 -10.8015 -0.5343 -0.5343 0.1428 0.1428 1.1352 1.1352 8.6688 8.6688 10.7120 10.7120 12.1811 12.1811 12.5430 12.5430 k = 0.6012-0.0584 0.4471 ( 4966 PWs) bands (ev): -42.3883 -42.3883 -10.8010 -10.8010 -0.5290 -0.5290 0.1406 0.1406 1.1237 1.1237 8.7044 8.7044 10.7174 10.7174 12.1158 12.1158 12.5190 12.5190 k = 0.5952-0.0550 0.4568 ( 4970 PWs) bands (ev): -42.3883 -42.3883 -10.8004 -10.8004 -0.5223 -0.5223 0.1376 0.1376 1.1093 1.1093 8.7497 8.7497 10.7243 10.7243 12.0386 12.0386 12.4891 12.4891 k = 0.5893-0.0515 0.4666 ( 4968 PWs) bands (ev): -42.3883 -42.3883 -10.7996 -10.7996 -0.5142 -0.5142 0.1338 0.1338 1.0926 1.0926 8.8043 8.8043 10.7327 10.7327 11.9526 11.9526 12.4535 12.4535 k = 0.5833-0.0481 0.4763 ( 4976 PWs) bands (ev): -42.3883 -42.3883 -10.7987 -10.7987 -0.5046 -0.5046 0.1289 0.1289 1.0738 1.0738 8.8675 8.8675 10.7425 10.7425 11.8606 11.8606 12.4124 12.4124 k = 0.5774-0.0447 0.4860 ( 4975 PWs) bands (ev): -42.3883 -42.3883 -10.7978 -10.7978 -0.4936 -0.4936 0.1229 0.1229 1.0536 1.0536 8.9388 8.9388 10.7536 10.7536 11.7649 11.7649 12.3661 12.3661 k = 0.5714-0.0412 0.4957 ( 4977 PWs) bands (ev): -42.3883 -42.3883 -10.7967 -10.7967 -0.4814 -0.4814 0.1157 0.1157 1.0325 1.0325 9.0175 9.0175 10.7657 10.7657 11.6677 11.6677 12.3149 12.3149 k = 0.5655-0.0378 0.5055 ( 4981 PWs) bands (ev): -42.3883 -42.3883 -10.7956 -10.7956 -0.4679 -0.4679 0.1070 0.1070 1.0109 1.0109 9.1028 9.1028 10.7784 10.7784 11.5709 11.5709 12.2590 12.2590 k = 0.5595-0.0344 0.5152 ( 4983 PWs) bands (ev): -42.3883 -42.3883 -10.7945 -10.7945 -0.4532 -0.4532 0.0968 0.0968 0.9895 0.9895 9.1937 9.1937 10.7909 10.7909 11.4767 11.4767 12.1989 12.1989 k = 0.5536-0.0309 0.5249 ( 4985 PWs) bands (ev): -42.3883 -42.3883 -10.7934 -10.7934 -0.4376 -0.4376 0.0851 0.0851 0.9688 0.9688 9.2892 9.2892 10.8017 10.8017 11.3879 11.3879 12.1348 12.1348 k = 0.5476-0.0275 0.5346 ( 4980 PWs) bands (ev): -42.3883 -42.3883 -10.7922 -10.7922 -0.4210 -0.4210 0.0717 0.0717 0.9493 0.9493 9.3880 9.3880 10.8080 10.8080 11.3086 11.3086 12.0672 12.0672 k = 0.5417-0.0241 0.5443 ( 4980 PWs) bands (ev): -42.3883 -42.3883 -10.7911 -10.7911 -0.4037 -0.4037 0.0569 0.0569 0.9314 0.9314 9.4886 9.4886 10.8051 10.8051 11.2448 11.2448 11.9966 11.9966 k = 0.5357-0.0206 0.5541 ( 4974 PWs) bands (ev): -42.3883 -42.3883 -10.7900 -10.7900 -0.3861 -0.3861 0.0409 0.0409 0.9155 0.9155 9.5890 9.5890 10.7876 10.7876 11.2037 11.2037 11.9232 11.9232 k = 0.5298-0.0172 0.5638 ( 4974 PWs) bands (ev): -42.3883 -42.3883 -10.7891 -10.7891 -0.3685 -0.3685 0.0241 0.0241 0.9018 0.9018 9.6868 9.6868 10.7527 10.7527 11.1898 11.1898 11.8477 11.8477 k = 0.5238-0.0137 0.5735 ( 4976 PWs) bands (ev): -42.3883 -42.3883 -10.7882 -10.7882 -0.3516 -0.3516 0.0073 0.0073 0.8907 0.8907 9.7789 9.7789 10.7047 10.7047 11.2016 11.2016 11.7706 11.7706 k = 0.5179-0.0103 0.5832 ( 4970 PWs) bands (ev): -42.3883 -42.3883 -10.7875 -10.7875 -0.3362 -0.3362 -0.0085 -0.0085 0.8821 0.8821 9.8612 9.8612 10.6524 10.6524 11.2336 11.2336 11.6927 11.6927 k = 0.5119-0.0069 0.5929 ( 4973 PWs) bands (ev): -42.3883 -42.3883 -10.7869 -10.7869 -0.3234 -0.3234 -0.0220 -0.0220 0.8760 0.8760 9.9277 9.9277 10.6051 10.6051 11.2804 11.2804 11.6155 11.6155 k = 0.5060-0.0034 0.6027 ( 4988 PWs) bands (ev): -42.3883 -42.3883 -10.7866 -10.7866 -0.3147 -0.3147 -0.0313 -0.0313 0.8725 0.8725 9.9716 9.9716 10.5722 10.5722 11.3348 11.3348 11.5437 11.5437 k = 0.5000 0.0000 0.6124 ( 4988 PWs) bands (ev): -42.3883 -42.3883 -10.7864 -10.7864 -0.3115 -0.3115 -0.0347 -0.0347 0.8713 0.8713 9.9867 9.9867 10.5606 10.5606 11.3693 11.3693 11.5037 11.5037 k = 0.5000 0.0000 0.6124 ( 4988 PWs) bands (ev): -42.3883 -42.3883 -10.7864 -10.7864 -0.3115 -0.3115 -0.0347 -0.0347 0.8713 0.8713 9.9867 9.9867 10.5606 10.5606 11.3693 11.3693 11.5037 11.5037 k = 0.5000 0.0070 0.6024 ( 4988 PWs) bands (ev): -42.3883 -42.3883 -10.7867 -10.7867 -0.3115 -0.3115 -0.0347 -0.0347 0.8736 0.8736 9.9853 9.9853 10.5512 10.5512 11.3752 11.3752 11.5094 11.5094 k = 0.5000 0.0141 0.5925 ( 4974 PWs) bands (ev): -42.3883 -42.3883 -10.7876 -10.7876 -0.3115 -0.3115 -0.0344 -0.0344 0.8803 0.8803 9.9814 9.9814 10.5240 10.5240 11.3921 11.3921 11.5258 11.5258 k = 0.5000 0.0211 0.5825 ( 4978 PWs) bands (ev): -42.3883 -42.3883 -10.7890 -10.7890 -0.3120 -0.3120 -0.0332 -0.0332 0.8912 0.8912 9.9751 9.9751 10.4817 10.4817 11.4179 11.4179 11.5520 11.5520 k = 0.5000 0.0282 0.5725 ( 4974 PWs) bands (ev): -42.3883 -42.3883 -10.7910 -10.7910 -0.3136 -0.3136 -0.0302 -0.0302 0.9061 0.9061 9.9667 9.9667 10.4276 10.4276 11.4507 11.4507 11.5858 11.5858 k = 0.5000 0.0352 0.5626 ( 4982 PWs) bands (ev): -42.3883 -42.3883 -10.7935 -10.7935 -0.3173 -0.3173 -0.0242 -0.0242 0.9247 0.9247 9.9565 9.9565 10.3645 10.3645 11.4887 11.4887 11.6248 11.6248 k = 0.5000 0.0422 0.5526 ( 4984 PWs) bands (ev): -42.3883 -42.3883 -10.7965 -10.7965 -0.3237 -0.3237 -0.0143 -0.0143 0.9464 0.9464 9.9451 9.9451 10.2949 10.2949 11.5308 11.5308 11.6664 11.6664 k = 0.5000 0.0493 0.5427 ( 4982 PWs) bands (ev): -42.3883 -42.3883 -10.8001 -10.8001 -0.3333 -0.3333 0.0005 0.0005 0.9708 0.9708 9.9328 9.9328 10.2205 10.2205 11.5754 11.5754 11.7089 11.7089 k = 0.5000 0.0563 0.5327 ( 4986 PWs) bands (ev): -42.3883 -42.3883 -10.8041 -10.8041 -0.3462 -0.3462 0.0206 0.0206 0.9977 0.9977 9.9199 9.9199 10.1429 10.1429 11.6200 11.6200 11.7518 11.7518 k = 0.5000 0.0634 0.5228 ( 4978 PWs) bands (ev): -42.3883 -42.3883 -10.8086 -10.8086 -0.3622 -0.3622 0.0460 0.0460 1.0265 1.0265 9.9065 9.9065 10.0631 10.0631 11.6603 11.6603 11.7964 11.7964 k = 0.5000 0.0704 0.5128 ( 4970 PWs) bands (ev): -42.3883 -42.3883 -10.8135 -10.8135 -0.3810 -0.3810 0.0766 0.0766 1.0569 1.0569 9.8917 9.8917 9.9832 9.9832 11.6906 11.6906 11.8461 11.8461 k = 0.5000 0.0774 0.5028 ( 4978 PWs) bands (ev): -42.3883 -42.3883 -10.8188 -10.8188 -0.4020 -0.4020 0.1121 0.1121 1.0886 1.0886 9.8654 9.8654 9.9140 9.9140 11.7063 11.7063 11.9035 11.9035 k = 0.5000 0.0845 0.4929 ( 4970 PWs) bands (ev): -42.3883 -42.3883 -10.8244 -10.8244 -0.4248 -0.4248 0.1521 0.1521 1.1213 1.1213 9.7985 9.7985 9.8853 9.8853 11.7059 11.7059 11.9683 11.9683 k = 0.5000 0.0915 0.4829 ( 4970 PWs) bands (ev): -42.3883 -42.3883 -10.8304 -10.8304 -0.4488 -0.4488 0.1963 0.1963 1.1547 1.1547 9.7152 9.7152 9.8732 9.8732 11.6898 11.6898 12.0391 12.0391 k = 0.5000 0.0986 0.4730 ( 4972 PWs) bands (ev): -42.3883 -42.3883 -10.8367 -10.8367 -0.4737 -0.4737 0.2444 0.2444 1.1886 1.1886 9.6287 9.6287 9.8649 9.8649 11.6587 11.6587 12.1145 12.1145 k = 0.5000 0.1056 0.4630 ( 4972 PWs) bands (ev): -42.3883 -42.3883 -10.8432 -10.8432 -0.4992 -0.4992 0.2959 0.2959 1.2227 1.2227 9.5407 9.5407 9.8589 9.8589 11.6140 11.6140 12.1936 12.1936 k = 0.5000 0.1127 0.4531 ( 4974 PWs) bands (ev): -42.3884 -42.3884 -10.8499 -10.8499 -0.5249 -0.5249 0.3506 0.3506 1.2569 1.2569 9.4515 9.4515 9.8550 9.8550 11.5569 11.5569 12.2754 12.2754 k = 0.5000 0.1197 0.4431 ( 4974 PWs) bands (ev): -42.3884 -42.3884 -10.8568 -10.8568 -0.5507 -0.5507 0.4082 0.4082 1.2910 1.2910 9.3614 9.3614 9.8530 9.8530 11.4893 11.4893 12.3594 12.3594 k = 0.5000 0.1267 0.4331 ( 4972 PWs) bands (ev): -42.3884 -42.3884 -10.8638 -10.8638 -0.5764 -0.5764 0.4684 0.4684 1.3248 1.3248 9.2704 9.2704 9.8531 9.8531 11.4131 11.4131 12.4450 12.4450 k = 0.5000 0.1338 0.4232 ( 4970 PWs) bands (ev): -42.3884 -42.3884 -10.8708 -10.8708 -0.6017 -0.6017 0.5309 0.5309 1.3583 1.3583 9.1784 9.1784 9.8551 9.8551 11.3301 11.3301 12.5317 12.5317 k = 0.5000 0.1408 0.4132 ( 4970 PWs) bands (ev): -42.3884 -42.3884 -10.8779 -10.8779 -0.6265 -0.6265 0.5952 0.5952 1.3914 1.3914 9.0855 9.0855 9.8590 9.8590 11.2425 11.2425 12.6191 12.6191 k = 0.5000 0.1479 0.4033 ( 4972 PWs) bands (ev): -42.3884 -42.3884 -10.8851 -10.8851 -0.6508 -0.6508 0.6611 0.6611 1.4238 1.4238 8.9918 8.9918 9.8648 9.8648 11.1520 11.1520 12.7066 12.7066 k = 0.5000 0.1549 0.3933 ( 4968 PWs) bands (ev): -42.3884 -42.3884 -10.8921 -10.8921 -0.6744 -0.6744 0.7281 0.7281 1.4557 1.4557 8.8974 8.8974 9.8724 9.8724 11.0603 11.0603 12.7937 12.7937 k = 0.5000 0.1619 0.3834 ( 4966 PWs) bands (ev): -42.3884 -42.3884 -10.8991 -10.8991 -0.6971 -0.6971 0.7960 0.7960 1.4869 1.4869 8.8024 8.8024 9.8817 9.8817 10.9690 10.9690 12.8799 12.8799 k = 0.5000 0.1690 0.3734 ( 4966 PWs) bands (ev): -42.3885 -42.3885 -10.9059 -10.9059 -0.7190 -0.7190 0.8641 0.8641 1.5175 1.5175 8.7071 8.7071 9.8924 9.8924 10.8793 10.8793 12.9647 12.9647 k = 0.5000 0.1760 0.3634 ( 4968 PWs) bands (ev): -42.3885 -42.3885 -10.9126 -10.9126 -0.7399 -0.7399 0.9320 0.9320 1.5473 1.5473 8.6117 8.6117 9.9046 9.9046 10.7922 10.7922 13.0474 13.0474 k = 0.5000 0.1831 0.3535 ( 4964 PWs) bands (ev): -42.3885 -42.3885 -10.9191 -10.9191 -0.7599 -0.7599 0.9992 0.9992 1.5764 1.5764 8.5168 8.5168 9.9179 9.9179 10.7087 10.7087 13.1276 13.1276 k = 0.5000 0.1901 0.3435 ( 4960 PWs) bands (ev): -42.3885 -42.3885 -10.9253 -10.9253 -0.7787 -0.7787 1.0651 1.0651 1.6050 1.6050 8.4227 8.4227 9.9322 9.9322 10.6294 10.6294 13.2046 13.2046 k = 0.5000 0.1971 0.3336 ( 4962 PWs) bands (ev): -42.3885 -42.3885 -10.9313 -10.9313 -0.7964 -0.7964 1.1291 1.1291 1.6329 1.6329 8.3300 8.3300 9.9472 9.9472 10.5549 10.5549 13.2778 13.2778 k = 0.5000 0.2042 0.3236 ( 4960 PWs) bands (ev): -42.3885 -42.3885 -10.9370 -10.9370 -0.8130 -0.8130 1.1904 1.1904 1.6604 1.6604 8.2395 8.2395 9.9628 9.9628 10.4856 10.4856 13.3466 13.3466 k = 0.5000 0.2112 0.3137 ( 4962 PWs) bands (ev): -42.3885 -42.3885 -10.9423 -10.9423 -0.8284 -0.8284 1.2485 1.2485 1.6875 1.6875 8.1519 8.1519 9.9785 9.9785 10.4217 10.4217 13.4106 13.4106 k = 0.5000 0.2183 0.3037 ( 4964 PWs) bands (ev): -42.3885 -42.3885 -10.9473 -10.9473 -0.8426 -0.8426 1.3026 1.3026 1.7142 1.7142 8.0679 8.0679 9.9942 9.9942 10.3634 10.3634 13.4692 13.4692 k = 0.5000 0.2253 0.2937 ( 4968 PWs) bands (ev): -42.3885 -42.3885 -10.9518 -10.9518 -0.8554 -0.8554 1.3521 1.3521 1.7406 1.7406 7.9884 7.9884 10.0096 10.0096 10.3107 10.3107 13.5222 13.5222 k = 0.5000 0.2323 0.2838 ( 4968 PWs) bands (ev): -42.3885 -42.3885 -10.9560 -10.9560 -0.8670 -0.8670 1.3964 1.3964 1.7664 1.7664 7.9143 7.9143 10.0243 10.0243 10.2637 10.2637 13.5693 13.5693 k = 0.5000 0.2394 0.2738 ( 4962 PWs) bands (ev): -42.3885 -42.3885 -10.9597 -10.9597 -0.8773 -0.8773 1.4353 1.4353 1.7915 1.7915 7.8464 7.8464 10.0381 10.0381 10.2225 10.2225 13.6103 13.6103 k = 0.5000 0.2464 0.2639 ( 4960 PWs) bands (ev): -42.3885 -42.3885 -10.9630 -10.9630 -0.8863 -0.8863 1.4684 1.4684 1.8153 1.8153 7.7855 7.7855 10.0508 10.0508 10.1869 10.1869 13.6453 13.6453 k = 0.5000 0.2535 0.2539 ( 4948 PWs) bands (ev): -42.3885 -42.3885 -10.9657 -10.9657 -0.8939 -0.8939 1.4959 1.4959 1.8372 1.8372 7.7324 7.7324 10.0620 10.0620 10.1569 10.1569 13.6744 13.6744 k = 0.5000 0.2605 0.2440 ( 4944 PWs) bands (ev): -42.3885 -42.3885 -10.9680 -10.9680 -0.9001 -0.9001 1.5178 1.5178 1.8566 1.8566 7.6879 7.6879 10.0715 10.0715 10.1324 10.1324 13.6977 13.6977 k = 0.5000 0.2676 0.2340 ( 4946 PWs) bands (ev): -42.3886 -42.3886 -10.9699 -10.9699 -0.9050 -0.9050 1.5345 1.5345 1.8725 1.8725 7.6525 7.6525 10.0791 10.0791 10.1135 10.1135 13.7155 13.7155 k = 0.5000 0.2746 0.2240 ( 4946 PWs) bands (ev): -42.3886 -42.3886 -10.9711 -10.9711 -0.9084 -0.9084 1.5462 1.5462 1.8845 1.8845 7.6269 7.6269 10.0847 10.0847 10.1000 10.1000 13.7280 13.7280 k = 0.5000 0.2816 0.2141 ( 4940 PWs) bands (ev): -42.3886 -42.3886 -10.9719 -10.9719 -0.9105 -0.9105 1.5531 1.5531 1.8919 1.8919 7.6114 7.6114 10.0880 10.0880 10.0919 10.0919 13.7354 13.7354 k = 0.5000 0.2887 0.2041 ( 4940 PWs) bands (ev): -42.3886 -42.3886 -10.9722 -10.9722 -0.9112 -0.9112 1.5554 1.5554 1.8944 1.8944 7.6062 7.6062 10.0891 10.0891 10.0893 10.0893 13.7379 13.7379 k = 0.5000 0.2887 0.2041 ( 4940 PWs) bands (ev): -42.3886 -42.3886 -10.9722 -10.9722 -0.9112 -0.9112 1.5554 1.5554 1.8944 1.8944 7.6062 7.6062 10.0891 10.0891 10.0893 10.0893 13.7379 13.7379 k = 0.4964 0.2866 0.2158 ( 4940 PWs) bands (ev): -42.3886 -42.3886 -10.9719 -10.9719 -0.9105 -0.9105 1.5531 1.5531 1.8918 1.8918 7.6115 7.6115 10.0880 10.0880 10.0920 10.0920 13.7353 13.7353 k = 0.4929 0.2846 0.2275 ( 4948 PWs) bands (ev): -42.3886 -42.3886 -10.9711 -10.9711 -0.9084 -0.9084 1.5460 1.5460 1.8842 1.8842 7.6275 7.6275 10.0845 10.0845 10.1002 10.1002 13.7277 13.7277 k = 0.4893 0.2825 0.2391 ( 4949 PWs) bands (ev): -42.3886 -42.3886 -10.9698 -10.9698 -0.9048 -0.9048 1.5339 1.5339 1.8719 1.8719 7.6539 7.6539 10.0789 10.0789 10.1140 10.1140 13.7148 13.7148 k = 0.4857 0.2804 0.2508 ( 4947 PWs) bands (ev): -42.3885 -42.3885 -10.9679 -10.9679 -0.8998 -0.8998 1.5167 1.5167 1.8555 1.8555 7.6902 7.6902 10.0714 10.0714 10.1333 10.1333 13.6965 13.6965 k = 0.4821 0.2784 0.2624 ( 4947 PWs) bands (ev): -42.3885 -42.3885 -10.9656 -10.9656 -0.8934 -0.8934 1.4940 1.4940 1.8358 1.8358 7.7359 7.7359 10.0623 10.0623 10.1579 10.1579 13.6725 13.6725 k = 0.4786 0.2763 0.2741 ( 4955 PWs) bands (ev): -42.3885 -42.3885 -10.9627 -10.9627 -0.8855 -0.8855 1.4656 1.4656 1.8134 1.8134 7.7902 7.7902 10.0520 10.0520 10.1877 10.1877 13.6425 13.6425 k = 0.4750 0.2742 0.2858 ( 4963 PWs) bands (ev): -42.3885 -42.3885 -10.9593 -10.9593 -0.8763 -0.8763 1.4313 1.4313 1.7894 1.7894 7.8523 7.8523 10.0411 10.0411 10.2227 10.2227 13.6064 13.6064 k = 0.4714 0.2722 0.2974 ( 4963 PWs) bands (ev): -42.3885 -42.3885 -10.9555 -10.9555 -0.8658 -0.8658 1.3909 1.3909 1.7643 1.7643 7.9212 7.9212 10.0302 10.0302 10.2627 10.2627 13.5640 13.5640 k = 0.4679 0.2701 0.3091 ( 4965 PWs) bands (ev): -42.3885 -42.3885 -10.9513 -10.9513 -0.8538 -0.8538 1.3447 1.3447 1.7387 1.7387 7.9957 7.9957 10.0202 10.0202 10.3075 10.3075 13.5154 13.5154 k = 0.4643 0.2681 0.3208 ( 4964 PWs) bands (ev): -42.3885 -42.3885 -10.9466 -10.9466 -0.8406 -0.8406 1.2931 1.2931 1.7129 1.7129 8.0745 8.0745 10.0119 10.0119 10.3570 10.3570 13.4607 13.4607 k = 0.4607 0.2660 0.3324 ( 4962 PWs) bands (ev): -42.3885 -42.3885 -10.9415 -10.9415 -0.8261 -0.8261 1.2364 1.2364 1.6873 1.6873 8.1561 8.1561 10.0064 10.0064 10.4110 10.4110 13.4000 13.4000 k = 0.4571 0.2639 0.3441 ( 4962 PWs) bands (ev): -42.3885 -42.3885 -10.9360 -10.9360 -0.8103 -0.8103 1.1756 1.1756 1.6617 1.6617 8.2388 8.2388 10.0050 10.0050 10.4692 10.4692 13.3338 13.3338 k = 0.4536 0.2619 0.3558 ( 4960 PWs) bands (ev): -42.3885 -42.3885 -10.9302 -10.9302 -0.7934 -0.7934 1.1111 1.1111 1.6363 1.6363 8.3209 8.3209 10.0090 10.0090 10.5314 10.5314 13.2625 13.2625 k = 0.4500 0.2598 0.3674 ( 4960 PWs) bands (ev): -42.3885 -42.3885 -10.9241 -10.9241 -0.7753 -0.7753 1.0438 1.0438 1.6109 1.6109 8.4004 8.4004 10.0201 10.0201 10.5973 10.5973 13.1866 13.1866 k = 0.4464 0.2577 0.3791 ( 4966 PWs) bands (ev): -42.3885 -42.3885 -10.9178 -10.9178 -0.7561 -0.7561 0.9743 0.9743 1.5857 1.5857 8.4751 8.4751 10.0399 10.0399 10.6668 10.6668 13.1067 13.1067 k = 0.4429 0.2557 0.3908 ( 4967 PWs) bands (ev): -42.3885 -42.3885 -10.9112 -10.9112 -0.7359 -0.7359 0.9033 0.9033 1.5604 1.5604 8.5431 8.5431 10.0699 10.0699 10.7395 10.7395 13.0236 13.0236 k = 0.4393 0.2536 0.4024 ( 4969 PWs) bands (ev): -42.3885 -42.3885 -10.9044 -10.9044 -0.7148 -0.7148 0.8316 0.8316 1.5353 1.5353 8.6026 8.6026 10.1113 10.1113 10.8151 10.8151 12.9379 12.9379 k = 0.4357 0.2516 0.4141 ( 4969 PWs) bands (ev): -42.3884 -42.3884 -10.8974 -10.8974 -0.6928 -0.6928 0.7595 0.7595 1.5102 1.5102 8.6525 8.6525 10.1647 10.1647 10.8933 10.8933 12.8505 12.8505 k = 0.4321 0.2495 0.4257 ( 4969 PWs) bands (ev): -42.3884 -42.3884 -10.8904 -10.8904 -0.6702 -0.6702 0.6879 0.6879 1.4852 1.4852 8.6920 8.6920 10.2300 10.2300 10.9739 10.9739 12.7622 12.7622 k = 0.4286 0.2474 0.4374 ( 4957 PWs) bands (ev): -42.3884 -42.3884 -10.8833 -10.8833 -0.6472 -0.6472 0.6172 0.6172 1.4603 1.4603 8.7215 8.7215 10.3062 10.3062 11.0563 11.0563 12.6741 12.6741 k = 0.4250 0.2454 0.4491 ( 4963 PWs) bands (ev): -42.3884 -42.3884 -10.8761 -10.8761 -0.6238 -0.6238 0.5480 0.5480 1.4357 1.4357 8.7415 8.7415 10.3914 10.3914 11.1404 11.1404 12.5874 12.5874 k = 0.4214 0.2433 0.4607 ( 4965 PWs) bands (ev): -42.3884 -42.3884 -10.8691 -10.8691 -0.6004 -0.6004 0.4810 0.4810 1.4113 1.4113 8.7532 8.7532 10.4832 10.4832 11.2257 11.2257 12.5036 12.5036 k = 0.4179 0.2412 0.4724 ( 4961 PWs) bands (ev): -42.3884 -42.3884 -10.8620 -10.8620 -0.5773 -0.5773 0.4167 0.4167 1.3873 1.3873 8.7580 8.7580 10.5783 10.5783 11.3118 11.3118 12.4245 12.4245 k = 0.4143 0.2392 0.4841 ( 4967 PWs) bands (ev): -42.3884 -42.3884 -10.8552 -10.8552 -0.5550 -0.5550 0.3558 0.3558 1.3637 1.3637 8.7570 8.7570 10.6729 10.6729 11.3984 11.3984 12.3526 12.3526 k = 0.4107 0.2371 0.4957 ( 4969 PWs) bands (ev): -42.3884 -42.3884 -10.8485 -10.8485 -0.5341 -0.5341 0.2992 0.2992 1.3405 1.3405 8.7516 8.7516 10.7626 10.7626 11.4850 11.4850 12.2910 12.2910 k = 0.4071 0.2351 0.5074 ( 4971 PWs) bands (ev): -42.3883 -42.3883 -10.8420 -10.8420 -0.5151 -0.5151 0.2477 0.2477 1.3179 1.3179 8.7429 8.7429 10.8421 10.8421 11.5712 11.5712 12.2436 12.2436 k = 0.4036 0.2330 0.5191 ( 4969 PWs) bands (ev): -42.3883 -42.3883 -10.8358 -10.8358 -0.4990 -0.4990 0.2024 0.2024 1.2959 1.2959 8.7316 8.7316 10.9057 10.9057 11.6565 11.6565 12.2148 12.2148 k = 0.4000 0.2309 0.5307 ( 4972 PWs) bands (ev): -42.3883 -42.3883 -10.8299 -10.8299 -0.4867 -0.4867 0.1644 0.1644 1.2746 1.2746 8.7187 8.7187 10.9484 10.9484 11.7405 11.7405 12.2085 12.2085 k = 0.3964 0.2289 0.5424 ( 4972 PWs) bands (ev): -42.3883 -42.3883 -10.8245 -10.8245 -0.4793 -0.4793 0.1349 0.1349 1.2540 1.2540 8.7047 8.7047 10.9669 10.9669 11.8228 11.8228 12.2261 12.2261 k = 0.3929 0.2268 0.5541 ( 4970 PWs) bands (ev): -42.3883 -42.3883 -10.8194 -10.8194 -0.4773 -0.4773 0.1145 0.1145 1.2343 1.2343 8.6901 8.6901 10.9613 10.9613 11.9034 11.9034 12.2658 12.2658 k = 0.3893 0.2248 0.5657 ( 4970 PWs) bands (ev): -42.3883 -42.3883 -10.8148 -10.8148 -0.4812 -0.4812 0.1039 0.1039 1.2155 1.2155 8.6755 8.6755 10.9346 10.9346 11.9820 11.9820 12.3223 12.3223 k = 0.3857 0.2227 0.5774 ( 4974 PWs) bands (ev): -42.3883 -42.3883 -10.8108 -10.8108 -0.4906 -0.4906 0.1027 0.1027 1.1977 1.1977 8.6611 8.6611 10.8915 10.8915 12.0586 12.0586 12.3885 12.3885 k = 0.3821 0.2206 0.5890 ( 4970 PWs) bands (ev): -42.3883 -42.3883 -10.8073 -10.8073 -0.5046 -0.5046 0.1100 0.1100 1.1809 1.1809 8.6473 8.6473 10.8365 10.8365 12.1329 12.1329 12.4570 12.4570 k = 0.3786 0.2186 0.6007 ( 4968 PWs) bands (ev): -42.3883 -42.3883 -10.8044 -10.8044 -0.5218 -0.5218 0.1247 0.1247 1.1652 1.1652 8.6343 8.6343 10.7733 10.7733 12.2046 12.2046 12.5211 12.5211 k = 0.3750 0.2165 0.6124 ( 4944 PWs) bands (ev): -42.3883 -42.3883 -10.8022 -10.8022 -0.5411 -0.5411 0.1455 0.1455 1.1506 1.1506 8.6223 8.6223 10.7051 10.7051 12.2733 12.2733 12.5753 12.5753 k = 0.6250-0.0722 0.4082 ( 4944 PWs) bands (ev): -42.3883 -42.3883 -10.8022 -10.8022 -0.5411 -0.5411 0.1455 0.1455 1.1506 1.1506 8.6223 8.6223 10.7051 10.7051 12.2733 12.2733 12.5753 12.5753 k = 0.6190-0.0825 0.4082 ( 4960 PWs) bands (ev): -42.3883 -42.3883 -10.7991 -10.7991 -0.5736 -0.5736 0.1852 0.1852 1.1278 1.1278 8.6033 8.6033 10.5862 10.5862 12.3860 12.3860 12.6549 12.6549 k = 0.6131-0.0928 0.4082 ( 4960 PWs) bands (ev): -42.3883 -42.3883 -10.7965 -10.7965 -0.6052 -0.6052 0.2264 0.2264 1.1060 1.1060 8.5840 8.5840 10.4643 10.4643 12.4999 12.4999 12.7351 12.7351 k = 0.6071-0.1031 0.4082 ( 4962 PWs) bands (ev): -42.3883 -42.3883 -10.7941 -10.7941 -0.6356 -0.6356 0.2685 0.2685 1.0853 1.0853 8.5645 8.5645 10.3412 10.3412 12.6139 12.6139 12.8167 12.8167 k = 0.6012-0.1134 0.4082 ( 4958 PWs) bands (ev): -42.3883 -42.3883 -10.7920 -10.7920 -0.6648 -0.6648 0.3111 0.3111 1.0659 1.0659 8.5447 8.5447 10.2185 10.2185 12.7259 12.7259 12.9010 12.9010 k = 0.5952-0.1237 0.4082 ( 4966 PWs) bands (ev): -42.3883 -42.3883 -10.7903 -10.7903 -0.6926 -0.6926 0.3538 0.3538 1.0479 1.0479 8.5245 8.5245 10.0978 10.0978 12.8327 12.8327 12.9906 12.9906 k = 0.5893-0.1340 0.4082 ( 4964 PWs) bands (ev): -42.3883 -42.3883 -10.7887 -10.7887 -0.7190 -0.7190 0.3961 0.3961 1.0313 1.0313 8.5037 8.5037 9.9804 9.9804 12.9303 12.9303 13.0885 13.0885 k = 0.5833-0.1443 0.4082 ( 4958 PWs) bands (ev): -42.3883 -42.3883 -10.7874 -10.7874 -0.7438 -0.7438 0.4376 0.4376 1.0163 1.0163 8.4823 8.4823 9.8675 9.8675 13.0171 13.0171 13.1960 13.1960 k = 0.5774-0.1546 0.4082 ( 4958 PWs) bands (ev): -42.3882 -42.3882 -10.7863 -10.7863 -0.7672 -0.7672 0.4776 0.4776 1.0032 1.0032 8.4603 8.4603 9.7602 9.7602 13.0941 13.0941 13.3109 13.3109 k = 0.5714-0.1650 0.4082 ( 4956 PWs) bands (ev): -42.3882 -42.3882 -10.7853 -10.7853 -0.7889 -0.7889 0.5157 0.5157 0.9920 0.9920 8.4375 8.4375 9.6596 9.6596 13.1636 13.1636 13.4298 13.4298 k = 0.5655-0.1753 0.4082 ( 4956 PWs) bands (ev): -42.3882 -42.3882 -10.7845 -10.7845 -0.8090 -0.8090 0.5514 0.5514 0.9830 0.9830 8.4141 8.4141 9.5663 9.5663 13.2271 13.2271 13.5504 13.5504 k = 0.5595-0.1856 0.4082 ( 4960 PWs) bands (ev): -42.3882 -42.3882 -10.7839 -10.7839 -0.8275 -0.8275 0.5840 0.5840 0.9762 0.9762 8.3900 8.3900 9.4811 9.4811 13.2853 13.2853 13.6704 13.6704 k = 0.5536-0.1959 0.4082 ( 4952 PWs) bands (ev): -42.3882 -42.3882 -10.7833 -10.7833 -0.8442 -0.8442 0.6132 0.6132 0.9720 0.9720 8.3656 8.3656 9.4045 9.4045 13.3385 13.3385 13.7882 13.7882 k = 0.5476-0.2062 0.4082 ( 4948 PWs) bands (ev): -42.3882 -42.3882 -10.7829 -10.7829 -0.8593 -0.8593 0.6384 0.6384 0.9702 0.9702 8.3412 8.3412 9.3367 9.3367 13.3867 13.3867 13.9020 13.9020 k = 0.5417-0.2165 0.4082 ( 4942 PWs) bands (ev): -42.3882 -42.3882 -10.7826 -10.7826 -0.8726 -0.8726 0.6595 0.6595 0.9708 0.9708 8.3173 8.3173 9.2778 9.2778 13.4298 13.4298 14.0098 14.0098 k = 0.5357-0.2268 0.4082 ( 4942 PWs) bands (ev): -42.3882 -42.3882 -10.7823 -10.7823 -0.8842 -0.8842 0.6765 0.6765 0.9733 0.9733 8.2945 8.2945 9.2277 9.2277 13.4677 13.4677 14.1093 14.1093 k = 0.5298-0.2371 0.4082 ( 4946 PWs) bands (ev): -42.3882 -42.3882 -10.7821 -10.7821 -0.8941 -0.8941 0.6897 0.6897 0.9773 0.9773 8.2735 8.2735 9.1862 9.1862 13.5001 13.5001 14.1977 14.1977 k = 0.5238-0.2474 0.4082 ( 4946 PWs) bands (ev): -42.3882 -42.3882 -10.7820 -10.7820 -0.9021 -0.9021 0.6994 0.6994 0.9820 0.9820 8.2550 8.2550 9.1530 9.1530 13.5269 13.5269 14.2716 14.2716 k = 0.5179-0.2577 0.4082 ( 4954 PWs) bands (ev): -42.3882 -42.3882 -10.7819 -10.7819 -0.9084 -0.9084 0.7063 0.7063 0.9867 0.9867 8.2398 8.2398 9.1276 9.1276 13.5480 13.5480 14.3277 14.3277 k = 0.5119-0.2681 0.4082 ( 4976 PWs) bands (ev): -42.3883 -42.3883 -10.7818 -10.7818 -0.9129 -0.9129 0.7108 0.7108 0.9905 0.9905 8.2284 8.2284 9.1098 9.1098 13.5631 13.5631 14.3647 14.3647 k = 0.5060-0.2784 0.4082 ( 4976 PWs) bands (ev): -42.3883 -42.3883 -10.7818 -10.7818 -0.9156 -0.9156 0.7133 0.7133 0.9931 0.9931 8.2214 8.2214 9.0992 9.0992 13.5722 13.5722 14.3847 14.3847 k = 0.5000-0.2887 0.4082 ( 4960 PWs) bands (ev): -42.3882 -42.3882 -10.7818 -10.7818 -0.9165 -0.9165 0.7141 0.7141 0.9939 0.9939 8.2191 8.2191 9.0957 9.0957 13.5753 13.5753 14.3909 14.3909 Writing output data file LiBr.save init_run : 0.26s CPU 0.58s WALL ( 1 calls) electrons : 40.59s CPU 43.38s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.03s WALL ( 1 calls) potinit : 0.01s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 40.58s CPU 43.38s 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 : 0.00s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 382 calls) cegterg : 36.65s CPU 37.27s WALL ( 387 calls) Called by sum_band: Called by *egterg: h_psi : 27.05s CPU 27.82s WALL ( 5282 calls) s_psi : 0.26s CPU 0.24s WALL ( 5282 calls) g_psi : 0.08s CPU 0.09s WALL ( 4513 calls) cdiaghg : 9.65s CPU 9.65s WALL ( 4895 calls) cegterg:over : 0.94s CPU 1.01s WALL ( 4513 calls) cegterg:upda : 0.97s CPU 0.92s WALL ( 4513 calls) cegterg:last : 0.48s CPU 0.52s WALL ( 1123 calls) cdiaghg:chol : 0.60s CPU 0.55s WALL ( 4895 calls) cdiaghg:inve : 0.16s CPU 0.12s WALL ( 4895 calls) cdiaghg:para : 0.75s CPU 0.72s WALL ( 9790 calls) Called by h_psi: h_psi:vloc : 26.41s CPU 27.10s WALL ( 5282 calls) h_psi:vnl : 0.61s CPU 0.68s WALL ( 5282 calls) add_vuspsi : 0.21s CPU 0.27s WALL ( 5282 calls) General routines calbec : 0.38s CPU 0.40s WALL ( 5282 calls) fft : 0.00s CPU 0.00s WALL ( 15 calls) fftw : 25.02s CPU 25.64s WALL ( 243796 calls) davcio : 0.12s CPU 0.12s WALL ( 764 calls) Parallel routines fft_scatter : 8.58s CPU 8.94s WALL ( 243811 calls) PWSCF : 0m48.65s CPU 1m23.55s WALL This run was terminated on: 16: 4:48 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=