Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 2:34 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: ./BaSi2.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 21 19 5 639 551 87 Max 22 20 6 644 564 94 Sum 769 703 211 23049 20077 3269 bravais-lattice index = 14 lattice parameter (alat) = 7.6477 a.u. unit-cell volume = 510.1769 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 193.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.647721 celldm(2)= 1.000000 celldm(3)= 1.317025 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.317025 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.759287 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Si 4.00 28.08550 Si( 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 ) ( 0 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) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -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 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 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) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -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) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 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= 345 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028986 k( 2) = ( 0.0111111 0.0064150 -0.0000000), wk = 0.0028986 k( 3) = ( 0.0222222 0.0128300 -0.0000000), wk = 0.0028986 k( 4) = ( 0.0333333 0.0192450 -0.0000000), wk = 0.0028986 k( 5) = ( 0.0444444 0.0256600 -0.0000000), wk = 0.0028986 k( 6) = ( 0.0555556 0.0320750 -0.0000000), wk = 0.0028986 k( 7) = ( 0.0666667 0.0384900 -0.0000000), wk = 0.0028986 k( 8) = ( 0.0777778 0.0449050 -0.0000000), wk = 0.0028986 k( 9) = ( 0.0888889 0.0513200 -0.0000000), wk = 0.0028986 k( 10) = ( 0.1000000 0.0577350 -0.0000000), wk = 0.0028986 k( 11) = ( 0.1111111 0.0641500 -0.0000000), wk = 0.0028986 k( 12) = ( 0.1222222 0.0705650 -0.0000000), wk = 0.0028986 k( 13) = ( 0.1333333 0.0769800 -0.0000000), wk = 0.0028986 k( 14) = ( 0.1444444 0.0833950 -0.0000000), wk = 0.0028986 k( 15) = ( 0.1555556 0.0898100 -0.0000000), wk = 0.0028986 k( 16) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0028986 k( 17) = ( 0.1777778 0.1026400 -0.0000000), wk = 0.0028986 k( 18) = ( 0.1888889 0.1090551 -0.0000000), wk = 0.0028986 k( 19) = ( 0.2000000 0.1154701 -0.0000000), wk = 0.0028986 k( 20) = ( 0.2111111 0.1218851 -0.0000000), wk = 0.0028986 k( 21) = ( 0.2222222 0.1283001 -0.0000000), wk = 0.0028986 k( 22) = ( 0.2333333 0.1347151 -0.0000000), wk = 0.0028986 k( 23) = ( 0.2444444 0.1411301 -0.0000000), wk = 0.0028986 k( 24) = ( 0.2555556 0.1475451 -0.0000000), wk = 0.0028986 k( 25) = ( 0.2666667 0.1539601 -0.0000000), wk = 0.0028986 k( 26) = ( 0.2777778 0.1603751 -0.0000000), wk = 0.0028986 k( 27) = ( 0.2888889 0.1667901 -0.0000000), wk = 0.0028986 k( 28) = ( 0.3000000 0.1732051 -0.0000000), wk = 0.0028986 k( 29) = ( 0.3111111 0.1796201 -0.0000000), wk = 0.0028986 k( 30) = ( 0.3222222 0.1860351 -0.0000000), wk = 0.0028986 k( 31) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0028986 k( 32) = ( 0.3444444 0.1988651 -0.0000000), wk = 0.0028986 k( 33) = ( 0.3555556 0.2052801 -0.0000000), wk = 0.0028986 k( 34) = ( 0.3666667 0.2116951 -0.0000000), wk = 0.0028986 k( 35) = ( 0.3777778 0.2181101 -0.0000000), wk = 0.0028986 k( 36) = ( 0.3888889 0.2245251 -0.0000000), wk = 0.0028986 k( 37) = ( 0.4000000 0.2309401 -0.0000000), wk = 0.0028986 k( 38) = ( 0.4111111 0.2373551 -0.0000000), wk = 0.0028986 k( 39) = ( 0.4222222 0.2437701 -0.0000000), wk = 0.0028986 k( 40) = ( 0.4333333 0.2501851 -0.0000000), wk = 0.0028986 k( 41) = ( 0.4444444 0.2566001 -0.0000000), wk = 0.0028986 k( 42) = ( 0.4555556 0.2630151 -0.0000000), wk = 0.0028986 k( 43) = ( 0.4666667 0.2694301 -0.0000000), wk = 0.0028986 k( 44) = ( 0.4777778 0.2758451 -0.0000000), wk = 0.0028986 k( 45) = ( 0.4888889 0.2822601 -0.0000000), wk = 0.0028986 k( 46) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028986 k( 47) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028986 k( 48) = ( 0.4935897 0.2997780 -0.0000000), wk = 0.0028986 k( 49) = ( 0.4871795 0.3108809 -0.0000000), wk = 0.0028986 k( 50) = ( 0.4807692 0.3219838 -0.0000000), wk = 0.0028986 k( 51) = ( 0.4743590 0.3330867 -0.0000000), wk = 0.0028986 k( 52) = ( 0.4679487 0.3441896 -0.0000000), wk = 0.0028986 k( 53) = ( 0.4615385 0.3552925 -0.0000000), wk = 0.0028986 k( 54) = ( 0.4551282 0.3663954 -0.0000000), wk = 0.0028986 k( 55) = ( 0.4487179 0.3774983 -0.0000000), wk = 0.0028986 k( 56) = ( 0.4423077 0.3886011 -0.0000000), wk = 0.0028986 k( 57) = ( 0.4358974 0.3997040 -0.0000000), wk = 0.0028986 k( 58) = ( 0.4294872 0.4108069 -0.0000000), wk = 0.0028986 k( 59) = ( 0.4230769 0.4219098 -0.0000000), wk = 0.0028986 k( 60) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0028986 k( 61) = ( 0.4102564 0.4441156 -0.0000000), wk = 0.0028986 k( 62) = ( 0.4038462 0.4552185 -0.0000000), wk = 0.0028986 k( 63) = ( 0.3974359 0.4663214 -0.0000000), wk = 0.0028986 k( 64) = ( 0.3910256 0.4774243 -0.0000000), wk = 0.0028986 k( 65) = ( 0.3846154 0.4885271 -0.0000000), wk = 0.0028986 k( 66) = ( 0.3782051 0.4996300 -0.0000000), wk = 0.0028986 k( 67) = ( 0.3717949 0.5107329 -0.0000000), wk = 0.0028986 k( 68) = ( 0.3653846 0.5218358 -0.0000000), wk = 0.0028986 k( 69) = ( 0.3589744 0.5329387 -0.0000000), wk = 0.0028986 k( 70) = ( 0.3525641 0.5440416 -0.0000000), wk = 0.0028986 k( 71) = ( 0.3461538 0.5551445 -0.0000000), wk = 0.0028986 k( 72) = ( 0.3397436 0.5662474 -0.0000000), wk = 0.0028986 k( 73) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028986 k( 74) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028986 k( 75) = ( 0.3269231 0.5662474 -0.0000000), wk = 0.0028986 k( 76) = ( 0.3205128 0.5551445 -0.0000000), wk = 0.0028986 k( 77) = ( 0.3141026 0.5440416 -0.0000000), wk = 0.0028986 k( 78) = ( 0.3076923 0.5329387 -0.0000000), wk = 0.0028986 k( 79) = ( 0.3012821 0.5218358 -0.0000000), wk = 0.0028986 k( 80) = ( 0.2948718 0.5107329 -0.0000000), wk = 0.0028986 k( 81) = ( 0.2884615 0.4996300 -0.0000000), wk = 0.0028986 k( 82) = ( 0.2820513 0.4885271 -0.0000000), wk = 0.0028986 k( 83) = ( 0.2756410 0.4774243 -0.0000000), wk = 0.0028986 k( 84) = ( 0.2692308 0.4663214 -0.0000000), wk = 0.0028986 k( 85) = ( 0.2628205 0.4552185 -0.0000000), wk = 0.0028986 k( 86) = ( 0.2564103 0.4441156 -0.0000000), wk = 0.0028986 k( 87) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0028986 k( 88) = ( 0.2435897 0.4219098 -0.0000000), wk = 0.0028986 k( 89) = ( 0.2371795 0.4108069 -0.0000000), wk = 0.0028986 k( 90) = ( 0.2307692 0.3997040 -0.0000000), wk = 0.0028986 k( 91) = ( 0.2243590 0.3886011 -0.0000000), wk = 0.0028986 k( 92) = ( 0.2179487 0.3774983 -0.0000000), wk = 0.0028986 k( 93) = ( 0.2115385 0.3663954 -0.0000000), wk = 0.0028986 k( 94) = ( 0.2051282 0.3552925 -0.0000000), wk = 0.0028986 k( 95) = ( 0.1987180 0.3441896 -0.0000000), wk = 0.0028986 k( 96) = ( 0.1923077 0.3330867 -0.0000000), wk = 0.0028986 k( 97) = ( 0.1858974 0.3219838 -0.0000000), wk = 0.0028986 k( 98) = ( 0.1794872 0.3108809 -0.0000000), wk = 0.0028986 k( 99) = ( 0.1730769 0.2997780 -0.0000000), wk = 0.0028986 k( 100) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0028986 k( 101) = ( 0.1602564 0.2775722 -0.0000000), wk = 0.0028986 k( 102) = ( 0.1538461 0.2664693 -0.0000000), wk = 0.0028986 k( 103) = ( 0.1474359 0.2553665 -0.0000000), wk = 0.0028986 k( 104) = ( 0.1410256 0.2442636 -0.0000000), wk = 0.0028986 k( 105) = ( 0.1346154 0.2331607 -0.0000000), wk = 0.0028986 k( 106) = ( 0.1282051 0.2220578 -0.0000000), wk = 0.0028986 k( 107) = ( 0.1217949 0.2109549 -0.0000000), wk = 0.0028986 k( 108) = ( 0.1153846 0.1998520 -0.0000000), wk = 0.0028986 k( 109) = ( 0.1089744 0.1887491 -0.0000000), wk = 0.0028986 k( 110) = ( 0.1025641 0.1776462 -0.0000000), wk = 0.0028986 k( 111) = ( 0.0961538 0.1665434 -0.0000000), wk = 0.0028986 k( 112) = ( 0.0897436 0.1554405 -0.0000000), wk = 0.0028986 k( 113) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0028986 k( 114) = ( 0.0769231 0.1332347 -0.0000000), wk = 0.0028986 k( 115) = ( 0.0705128 0.1221318 -0.0000000), wk = 0.0028986 k( 116) = ( 0.0641026 0.1110289 -0.0000000), wk = 0.0028986 k( 117) = ( 0.0576923 0.0999260 -0.0000000), wk = 0.0028986 k( 118) = ( 0.0512821 0.0888231 -0.0000000), wk = 0.0028986 k( 119) = ( 0.0448718 0.0777202 -0.0000000), wk = 0.0028986 k( 120) = ( 0.0384615 0.0666173 -0.0000000), wk = 0.0028986 k( 121) = ( 0.0320513 0.0555144 -0.0000000), wk = 0.0028986 k( 122) = ( 0.0256410 0.0444116 -0.0000000), wk = 0.0028986 k( 123) = ( 0.0192308 0.0333087 -0.0000000), wk = 0.0028986 k( 124) = ( 0.0128205 0.0222058 -0.0000000), wk = 0.0028986 k( 125) = ( 0.0064103 0.0111029 -0.0000000), wk = 0.0028986 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028986 k( 127) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028986 k( 128) = ( 0.0000000 0.0000000 0.0126548), wk = 0.0028986 k( 129) = ( 0.0000000 0.0000000 0.0253096), wk = 0.0028986 k( 130) = ( 0.0000000 0.0000000 0.0379644), wk = 0.0028986 k( 131) = ( 0.0000000 0.0000000 0.0506191), wk = 0.0028986 k( 132) = ( 0.0000000 0.0000000 0.0632739), wk = 0.0028986 k( 133) = ( 0.0000000 0.0000000 0.0759287), wk = 0.0028986 k( 134) = ( 0.0000000 0.0000000 0.0885835), wk = 0.0028986 k( 135) = ( 0.0000000 0.0000000 0.1012383), wk = 0.0028986 k( 136) = ( 0.0000000 0.0000000 0.1138931), wk = 0.0028986 k( 137) = ( 0.0000000 0.0000000 0.1265478), wk = 0.0028986 k( 138) = ( 0.0000000 0.0000000 0.1392026), wk = 0.0028986 k( 139) = ( 0.0000000 0.0000000 0.1518574), wk = 0.0028986 k( 140) = ( 0.0000000 0.0000000 0.1645122), wk = 0.0028986 k( 141) = ( 0.0000000 0.0000000 0.1771670), wk = 0.0028986 k( 142) = ( 0.0000000 0.0000000 0.1898218), wk = 0.0028986 k( 143) = ( 0.0000000 0.0000000 0.2024766), wk = 0.0028986 k( 144) = ( 0.0000000 0.0000000 0.2151313), wk = 0.0028986 k( 145) = ( 0.0000000 0.0000000 0.2277861), wk = 0.0028986 k( 146) = ( 0.0000000 0.0000000 0.2404409), wk = 0.0028986 k( 147) = ( 0.0000000 0.0000000 0.2530957), wk = 0.0028986 k( 148) = ( 0.0000000 0.0000000 0.2657505), wk = 0.0028986 k( 149) = ( 0.0000000 0.0000000 0.2784053), wk = 0.0028986 k( 150) = ( 0.0000000 0.0000000 0.2910600), wk = 0.0028986 k( 151) = ( 0.0000000 0.0000000 0.3037148), wk = 0.0028986 k( 152) = ( 0.0000000 0.0000000 0.3163696), wk = 0.0028986 k( 153) = ( 0.0000000 0.0000000 0.3290244), wk = 0.0028986 k( 154) = ( 0.0000000 0.0000000 0.3416792), wk = 0.0028986 k( 155) = ( 0.0000000 0.0000000 0.3543340), wk = 0.0028986 k( 156) = ( 0.0000000 0.0000000 0.3669887), wk = 0.0028986 k( 157) = ( 0.0000000 0.0000000 0.3796435), wk = 0.0028986 k( 158) = ( 0.0000000 0.0000000 0.3796435), wk = 0.0028986 k( 159) = ( 0.0111111 0.0064150 0.3796435), wk = 0.0028986 k( 160) = ( 0.0222222 0.0128300 0.3796435), wk = 0.0028986 k( 161) = ( 0.0333333 0.0192450 0.3796435), wk = 0.0028986 k( 162) = ( 0.0444444 0.0256600 0.3796435), wk = 0.0028986 k( 163) = ( 0.0555556 0.0320750 0.3796435), wk = 0.0028986 k( 164) = ( 0.0666667 0.0384900 0.3796435), wk = 0.0028986 k( 165) = ( 0.0777778 0.0449050 0.3796435), wk = 0.0028986 k( 166) = ( 0.0888889 0.0513200 0.3796435), wk = 0.0028986 k( 167) = ( 0.1000000 0.0577350 0.3796435), wk = 0.0028986 k( 168) = ( 0.1111111 0.0641500 0.3796435), wk = 0.0028986 k( 169) = ( 0.1222222 0.0705650 0.3796435), wk = 0.0028986 k( 170) = ( 0.1333333 0.0769800 0.3796435), wk = 0.0028986 k( 171) = ( 0.1444444 0.0833950 0.3796435), wk = 0.0028986 k( 172) = ( 0.1555556 0.0898100 0.3796435), wk = 0.0028986 k( 173) = ( 0.1666667 0.0962250 0.3796435), wk = 0.0028986 k( 174) = ( 0.1777778 0.1026400 0.3796435), wk = 0.0028986 k( 175) = ( 0.1888889 0.1090551 0.3796435), wk = 0.0028986 k( 176) = ( 0.2000000 0.1154701 0.3796435), wk = 0.0028986 k( 177) = ( 0.2111111 0.1218851 0.3796435), wk = 0.0028986 k( 178) = ( 0.2222222 0.1283001 0.3796435), wk = 0.0028986 k( 179) = ( 0.2333333 0.1347151 0.3796435), wk = 0.0028986 k( 180) = ( 0.2444444 0.1411301 0.3796435), wk = 0.0028986 k( 181) = ( 0.2555556 0.1475451 0.3796435), wk = 0.0028986 k( 182) = ( 0.2666667 0.1539601 0.3796435), wk = 0.0028986 k( 183) = ( 0.2777778 0.1603751 0.3796435), wk = 0.0028986 k( 184) = ( 0.2888889 0.1667901 0.3796435), wk = 0.0028986 k( 185) = ( 0.3000000 0.1732051 0.3796435), wk = 0.0028986 k( 186) = ( 0.3111111 0.1796201 0.3796435), wk = 0.0028986 k( 187) = ( 0.3222222 0.1860351 0.3796435), wk = 0.0028986 k( 188) = ( 0.3333333 0.1924501 0.3796435), wk = 0.0028986 k( 189) = ( 0.3444444 0.1988651 0.3796435), wk = 0.0028986 k( 190) = ( 0.3555556 0.2052801 0.3796435), wk = 0.0028986 k( 191) = ( 0.3666667 0.2116951 0.3796435), wk = 0.0028986 k( 192) = ( 0.3777778 0.2181101 0.3796435), wk = 0.0028986 k( 193) = ( 0.3888889 0.2245251 0.3796435), wk = 0.0028986 k( 194) = ( 0.4000000 0.2309401 0.3796435), wk = 0.0028986 k( 195) = ( 0.4111111 0.2373551 0.3796435), wk = 0.0028986 k( 196) = ( 0.4222222 0.2437701 0.3796435), wk = 0.0028986 k( 197) = ( 0.4333333 0.2501851 0.3796435), wk = 0.0028986 k( 198) = ( 0.4444444 0.2566001 0.3796435), wk = 0.0028986 k( 199) = ( 0.4555556 0.2630151 0.3796435), wk = 0.0028986 k( 200) = ( 0.4666667 0.2694301 0.3796435), wk = 0.0028986 k( 201) = ( 0.4777778 0.2758451 0.3796435), wk = 0.0028986 k( 202) = ( 0.4888889 0.2822601 0.3796435), wk = 0.0028986 k( 203) = ( 0.5000000 0.2886751 0.3796435), wk = 0.0028986 k( 204) = ( 0.5000000 0.2886751 0.3796435), wk = 0.0028986 k( 205) = ( 0.4935897 0.2997780 0.3796435), wk = 0.0028986 k( 206) = ( 0.4871795 0.3108809 0.3796435), wk = 0.0028986 k( 207) = ( 0.4807692 0.3219838 0.3796435), wk = 0.0028986 k( 208) = ( 0.4743590 0.3330867 0.3796435), wk = 0.0028986 k( 209) = ( 0.4679487 0.3441896 0.3796435), wk = 0.0028986 k( 210) = ( 0.4615385 0.3552925 0.3796435), wk = 0.0028986 k( 211) = ( 0.4551282 0.3663954 0.3796435), wk = 0.0028986 k( 212) = ( 0.4487179 0.3774983 0.3796435), wk = 0.0028986 k( 213) = ( 0.4423077 0.3886011 0.3796435), wk = 0.0028986 k( 214) = ( 0.4358974 0.3997040 0.3796435), wk = 0.0028986 k( 215) = ( 0.4294872 0.4108069 0.3796435), wk = 0.0028986 k( 216) = ( 0.4230769 0.4219098 0.3796435), wk = 0.0028986 k( 217) = ( 0.4166667 0.4330127 0.3796435), wk = 0.0028986 k( 218) = ( 0.4102564 0.4441156 0.3796435), wk = 0.0028986 k( 219) = ( 0.4038462 0.4552185 0.3796435), wk = 0.0028986 k( 220) = ( 0.3974359 0.4663214 0.3796435), wk = 0.0028986 k( 221) = ( 0.3910256 0.4774243 0.3796435), wk = 0.0028986 k( 222) = ( 0.3846154 0.4885271 0.3796435), wk = 0.0028986 k( 223) = ( 0.3782051 0.4996300 0.3796435), wk = 0.0028986 k( 224) = ( 0.3717949 0.5107329 0.3796435), wk = 0.0028986 k( 225) = ( 0.3653846 0.5218358 0.3796435), wk = 0.0028986 k( 226) = ( 0.3589744 0.5329387 0.3796435), wk = 0.0028986 k( 227) = ( 0.3525641 0.5440416 0.3796435), wk = 0.0028986 k( 228) = ( 0.3461538 0.5551445 0.3796435), wk = 0.0028986 k( 229) = ( 0.3397436 0.5662474 0.3796435), wk = 0.0028986 k( 230) = ( 0.3333333 0.5773503 0.3796435), wk = 0.0028986 k( 231) = ( 0.3333333 0.5773503 0.3796435), wk = 0.0028986 k( 232) = ( 0.3269231 0.5662474 0.3796435), wk = 0.0028986 k( 233) = ( 0.3205128 0.5551445 0.3796435), wk = 0.0028986 k( 234) = ( 0.3141026 0.5440416 0.3796435), wk = 0.0028986 k( 235) = ( 0.3076923 0.5329387 0.3796435), wk = 0.0028986 k( 236) = ( 0.3012821 0.5218358 0.3796435), wk = 0.0028986 k( 237) = ( 0.2948718 0.5107329 0.3796435), wk = 0.0028986 k( 238) = ( 0.2884615 0.4996300 0.3796435), wk = 0.0028986 k( 239) = ( 0.2820513 0.4885271 0.3796435), wk = 0.0028986 k( 240) = ( 0.2756410 0.4774243 0.3796435), wk = 0.0028986 k( 241) = ( 0.2692308 0.4663214 0.3796435), wk = 0.0028986 k( 242) = ( 0.2628205 0.4552185 0.3796435), wk = 0.0028986 k( 243) = ( 0.2564103 0.4441156 0.3796435), wk = 0.0028986 k( 244) = ( 0.2500000 0.4330127 0.3796435), wk = 0.0028986 k( 245) = ( 0.2435897 0.4219098 0.3796435), wk = 0.0028986 k( 246) = ( 0.2371795 0.4108069 0.3796435), wk = 0.0028986 k( 247) = ( 0.2307692 0.3997040 0.3796435), wk = 0.0028986 k( 248) = ( 0.2243590 0.3886011 0.3796435), wk = 0.0028986 k( 249) = ( 0.2179487 0.3774983 0.3796435), wk = 0.0028986 k( 250) = ( 0.2115385 0.3663954 0.3796435), wk = 0.0028986 k( 251) = ( 0.2051282 0.3552925 0.3796435), wk = 0.0028986 k( 252) = ( 0.1987180 0.3441896 0.3796435), wk = 0.0028986 k( 253) = ( 0.1923077 0.3330867 0.3796435), wk = 0.0028986 k( 254) = ( 0.1858974 0.3219838 0.3796435), wk = 0.0028986 k( 255) = ( 0.1794872 0.3108809 0.3796435), wk = 0.0028986 k( 256) = ( 0.1730769 0.2997780 0.3796435), wk = 0.0028986 k( 257) = ( 0.1666667 0.2886751 0.3796435), wk = 0.0028986 k( 258) = ( 0.1602564 0.2775722 0.3796435), wk = 0.0028986 k( 259) = ( 0.1538461 0.2664693 0.3796435), wk = 0.0028986 k( 260) = ( 0.1474359 0.2553665 0.3796435), wk = 0.0028986 k( 261) = ( 0.1410256 0.2442636 0.3796435), wk = 0.0028986 k( 262) = ( 0.1346154 0.2331607 0.3796435), wk = 0.0028986 k( 263) = ( 0.1282051 0.2220578 0.3796435), wk = 0.0028986 k( 264) = ( 0.1217949 0.2109549 0.3796435), wk = 0.0028986 k( 265) = ( 0.1153846 0.1998520 0.3796435), wk = 0.0028986 k( 266) = ( 0.1089744 0.1887491 0.3796435), wk = 0.0028986 k( 267) = ( 0.1025641 0.1776462 0.3796435), wk = 0.0028986 k( 268) = ( 0.0961538 0.1665434 0.3796435), wk = 0.0028986 k( 269) = ( 0.0897436 0.1554405 0.3796435), wk = 0.0028986 k( 270) = ( 0.0833333 0.1443376 0.3796435), wk = 0.0028986 k( 271) = ( 0.0769231 0.1332347 0.3796435), wk = 0.0028986 k( 272) = ( 0.0705128 0.1221318 0.3796435), wk = 0.0028986 k( 273) = ( 0.0641026 0.1110289 0.3796435), wk = 0.0028986 k( 274) = ( 0.0576923 0.0999260 0.3796435), wk = 0.0028986 k( 275) = ( 0.0512821 0.0888231 0.3796435), wk = 0.0028986 k( 276) = ( 0.0448718 0.0777202 0.3796435), wk = 0.0028986 k( 277) = ( 0.0384615 0.0666173 0.3796435), wk = 0.0028986 k( 278) = ( 0.0320513 0.0555144 0.3796435), wk = 0.0028986 k( 279) = ( 0.0256410 0.0444116 0.3796435), wk = 0.0028986 k( 280) = ( 0.0192308 0.0333087 0.3796435), wk = 0.0028986 k( 281) = ( 0.0128205 0.0222058 0.3796435), wk = 0.0028986 k( 282) = ( 0.0064103 0.0111029 0.3796435), wk = 0.0028986 k( 283) = ( 0.0000000 0.0000000 0.3796435), wk = 0.0028986 k( 284) = ( 0.5000000 0.2886751 0.3796435), wk = 0.0028986 k( 285) = ( 0.5000000 0.2886751 0.3669887), wk = 0.0028986 k( 286) = ( 0.5000000 0.2886751 0.3543340), wk = 0.0028986 k( 287) = ( 0.5000000 0.2886751 0.3416792), wk = 0.0028986 k( 288) = ( 0.5000000 0.2886751 0.3290244), wk = 0.0028986 k( 289) = ( 0.5000000 0.2886751 0.3163696), wk = 0.0028986 k( 290) = ( 0.5000000 0.2886751 0.3037148), wk = 0.0028986 k( 291) = ( 0.5000000 0.2886751 0.2910600), wk = 0.0028986 k( 292) = ( 0.5000000 0.2886751 0.2784053), wk = 0.0028986 k( 293) = ( 0.5000000 0.2886751 0.2657505), wk = 0.0028986 k( 294) = ( 0.5000000 0.2886751 0.2530957), wk = 0.0028986 k( 295) = ( 0.5000000 0.2886751 0.2404409), wk = 0.0028986 k( 296) = ( 0.5000000 0.2886751 0.2277861), wk = 0.0028986 k( 297) = ( 0.5000000 0.2886751 0.2151313), wk = 0.0028986 k( 298) = ( 0.5000000 0.2886751 0.2024766), wk = 0.0028986 k( 299) = ( 0.5000000 0.2886751 0.1898218), wk = 0.0028986 k( 300) = ( 0.5000000 0.2886751 0.1771670), wk = 0.0028986 k( 301) = ( 0.5000000 0.2886751 0.1645122), wk = 0.0028986 k( 302) = ( 0.5000000 0.2886751 0.1518574), wk = 0.0028986 k( 303) = ( 0.5000000 0.2886751 0.1392026), wk = 0.0028986 k( 304) = ( 0.5000000 0.2886751 0.1265478), wk = 0.0028986 k( 305) = ( 0.5000000 0.2886751 0.1138931), wk = 0.0028986 k( 306) = ( 0.5000000 0.2886751 0.1012383), wk = 0.0028986 k( 307) = ( 0.5000000 0.2886751 0.0885835), wk = 0.0028986 k( 308) = ( 0.5000000 0.2886751 0.0759287), wk = 0.0028986 k( 309) = ( 0.5000000 0.2886751 0.0632739), wk = 0.0028986 k( 310) = ( 0.5000000 0.2886751 0.0506191), wk = 0.0028986 k( 311) = ( 0.5000000 0.2886751 0.0379644), wk = 0.0028986 k( 312) = ( 0.5000000 0.2886751 0.0253096), wk = 0.0028986 k( 313) = ( 0.5000000 0.2886751 0.0126548), wk = 0.0028986 k( 314) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028986 k( 315) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028986 k( 316) = ( 0.3333333 0.5773503 0.0126548), wk = 0.0028986 k( 317) = ( 0.3333333 0.5773503 0.0253096), wk = 0.0028986 k( 318) = ( 0.3333333 0.5773503 0.0379644), wk = 0.0028986 k( 319) = ( 0.3333333 0.5773503 0.0506191), wk = 0.0028986 k( 320) = ( 0.3333333 0.5773503 0.0632739), wk = 0.0028986 k( 321) = ( 0.3333333 0.5773503 0.0759287), wk = 0.0028986 k( 322) = ( 0.3333333 0.5773503 0.0885835), wk = 0.0028986 k( 323) = ( 0.3333333 0.5773503 0.1012383), wk = 0.0028986 k( 324) = ( 0.3333333 0.5773503 0.1138931), wk = 0.0028986 k( 325) = ( 0.3333333 0.5773503 0.1265478), wk = 0.0028986 k( 326) = ( 0.3333333 0.5773503 0.1392026), wk = 0.0028986 k( 327) = ( 0.3333333 0.5773503 0.1518574), wk = 0.0028986 k( 328) = ( 0.3333333 0.5773503 0.1645122), wk = 0.0028986 k( 329) = ( 0.3333333 0.5773503 0.1771670), wk = 0.0028986 k( 330) = ( 0.3333333 0.5773503 0.1898218), wk = 0.0028986 k( 331) = ( 0.3333333 0.5773503 0.2024766), wk = 0.0028986 k( 332) = ( 0.3333333 0.5773503 0.2151313), wk = 0.0028986 k( 333) = ( 0.3333333 0.5773503 0.2277861), wk = 0.0028986 k( 334) = ( 0.3333333 0.5773503 0.2404409), wk = 0.0028986 k( 335) = ( 0.3333333 0.5773503 0.2530957), wk = 0.0028986 k( 336) = ( 0.3333333 0.5773503 0.2657505), wk = 0.0028986 k( 337) = ( 0.3333333 0.5773503 0.2784053), wk = 0.0028986 k( 338) = ( 0.3333333 0.5773503 0.2910600), wk = 0.0028986 k( 339) = ( 0.3333333 0.5773503 0.3037148), wk = 0.0028986 k( 340) = ( 0.3333333 0.5773503 0.3163696), wk = 0.0028986 k( 341) = ( 0.3333333 0.5773503 0.3290244), wk = 0.0028986 k( 342) = ( 0.3333333 0.5773503 0.3416792), wk = 0.0028986 k( 343) = ( 0.3333333 0.5773503 0.3543340), wk = 0.0028986 k( 344) = ( 0.3333333 0.5773503 0.3669887), wk = 0.0028986 k( 345) = ( 0.3333333 0.5773503 0.3796435), wk = 0.0028986 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028986 k( 2) = ( 0.0111111 -0.0000000 -0.0000000), wk = 0.0028986 k( 3) = ( 0.0222222 -0.0000000 -0.0000000), wk = 0.0028986 k( 4) = ( 0.0333333 0.0000000 -0.0000000), wk = 0.0028986 k( 5) = ( 0.0444444 -0.0000000 -0.0000000), wk = 0.0028986 k( 6) = ( 0.0555556 -0.0000000 -0.0000000), wk = 0.0028986 k( 7) = ( 0.0666667 0.0000000 -0.0000000), wk = 0.0028986 k( 8) = ( 0.0777778 0.0000000 -0.0000000), wk = 0.0028986 k( 9) = ( 0.0888889 -0.0000000 -0.0000000), wk = 0.0028986 k( 10) = ( 0.1000000 -0.0000000 0.0000000), wk = 0.0028986 k( 11) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0028986 k( 12) = ( 0.1222222 -0.0000000 -0.0000000), wk = 0.0028986 k( 13) = ( 0.1333333 0.0000000 -0.0000000), wk = 0.0028986 k( 14) = ( 0.1444444 0.0000000 0.0000000), wk = 0.0028986 k( 15) = ( 0.1555556 0.0000000 -0.0000000), wk = 0.0028986 k( 16) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0028986 k( 17) = ( 0.1777778 -0.0000000 -0.0000000), wk = 0.0028986 k( 18) = ( 0.1888889 0.0000000 -0.0000000), wk = 0.0028986 k( 19) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0028986 k( 20) = ( 0.2111111 0.0000000 -0.0000000), wk = 0.0028986 k( 21) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0028986 k( 22) = ( 0.2333333 -0.0000000 -0.0000000), wk = 0.0028986 k( 23) = ( 0.2444444 -0.0000000 -0.0000000), wk = 0.0028986 k( 24) = ( 0.2555556 0.0000000 -0.0000000), wk = 0.0028986 k( 25) = ( 0.2666667 0.0000000 -0.0000000), wk = 0.0028986 k( 26) = ( 0.2777778 0.0000000 -0.0000000), wk = 0.0028986 k( 27) = ( 0.2888889 -0.0000000 -0.0000000), wk = 0.0028986 k( 28) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0028986 k( 29) = ( 0.3111111 -0.0000000 0.0000000), wk = 0.0028986 k( 30) = ( 0.3222222 0.0000000 -0.0000000), wk = 0.0028986 k( 31) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0028986 k( 32) = ( 0.3444444 -0.0000000 -0.0000000), wk = 0.0028986 k( 33) = ( 0.3555556 -0.0000000 -0.0000000), wk = 0.0028986 k( 34) = ( 0.3666667 -0.0000000 -0.0000000), wk = 0.0028986 k( 35) = ( 0.3777778 0.0000000 -0.0000000), wk = 0.0028986 k( 36) = ( 0.3888889 0.0000000 -0.0000000), wk = 0.0028986 k( 37) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0028986 k( 38) = ( 0.4111111 0.0000000 -0.0000000), wk = 0.0028986 k( 39) = ( 0.4222222 0.0000000 -0.0000000), wk = 0.0028986 k( 40) = ( 0.4333333 0.0000000 0.0000000), wk = 0.0028986 k( 41) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0028986 k( 42) = ( 0.4555556 0.0000000 0.0000000), wk = 0.0028986 k( 43) = ( 0.4666667 -0.0000000 -0.0000000), wk = 0.0028986 k( 44) = ( 0.4777778 -0.0000000 -0.0000000), wk = 0.0028986 k( 45) = ( 0.4888889 -0.0000000 -0.0000000), wk = 0.0028986 k( 46) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0028986 k( 47) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0028986 k( 48) = ( 0.4935897 0.0128205 0.0000000), wk = 0.0028986 k( 49) = ( 0.4871795 0.0256410 0.0000000), wk = 0.0028986 k( 50) = ( 0.4807692 0.0384615 0.0000000), wk = 0.0028986 k( 51) = ( 0.4743590 0.0512820 0.0000000), wk = 0.0028986 k( 52) = ( 0.4679487 0.0641026 -0.0000000), wk = 0.0028986 k( 53) = ( 0.4615385 0.0769231 0.0000000), wk = 0.0028986 k( 54) = ( 0.4551282 0.0897436 -0.0000000), wk = 0.0028986 k( 55) = ( 0.4487179 0.1025641 0.0000000), wk = 0.0028986 k( 56) = ( 0.4423077 0.1153846 0.0000000), wk = 0.0028986 k( 57) = ( 0.4358974 0.1282051 -0.0000000), wk = 0.0028986 k( 58) = ( 0.4294872 0.1410256 -0.0000000), wk = 0.0028986 k( 59) = ( 0.4230769 0.1538461 0.0000000), wk = 0.0028986 k( 60) = ( 0.4166667 0.1666667 0.0000000), wk = 0.0028986 k( 61) = ( 0.4102564 0.1794872 0.0000000), wk = 0.0028986 k( 62) = ( 0.4038462 0.1923077 0.0000000), wk = 0.0028986 k( 63) = ( 0.3974359 0.2051282 0.0000000), wk = 0.0028986 k( 64) = ( 0.3910256 0.2179487 -0.0000000), wk = 0.0028986 k( 65) = ( 0.3846154 0.2307692 -0.0000000), wk = 0.0028986 k( 66) = ( 0.3782051 0.2435897 0.0000000), wk = 0.0028986 k( 67) = ( 0.3717949 0.2564103 -0.0000000), wk = 0.0028986 k( 68) = ( 0.3653846 0.2692308 0.0000000), wk = 0.0028986 k( 69) = ( 0.3589744 0.2820513 -0.0000000), wk = 0.0028986 k( 70) = ( 0.3525641 0.2948718 -0.0000000), wk = 0.0028986 k( 71) = ( 0.3461538 0.3076923 -0.0000000), wk = 0.0028986 k( 72) = ( 0.3397436 0.3205128 0.0000000), wk = 0.0028986 k( 73) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0028986 k( 74) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0028986 k( 75) = ( 0.3269231 0.3269231 -0.0000000), wk = 0.0028986 k( 76) = ( 0.3205128 0.3205128 -0.0000000), wk = 0.0028986 k( 77) = ( 0.3141026 0.3141026 -0.0000000), wk = 0.0028986 k( 78) = ( 0.3076923 0.3076923 -0.0000000), wk = 0.0028986 k( 79) = ( 0.3012821 0.3012821 0.0000000), wk = 0.0028986 k( 80) = ( 0.2948718 0.2948718 0.0000000), wk = 0.0028986 k( 81) = ( 0.2884615 0.2884615 0.0000000), wk = 0.0028986 k( 82) = ( 0.2820513 0.2820513 -0.0000000), wk = 0.0028986 k( 83) = ( 0.2756410 0.2756410 -0.0000000), wk = 0.0028986 k( 84) = ( 0.2692308 0.2692308 0.0000000), wk = 0.0028986 k( 85) = ( 0.2628205 0.2628205 -0.0000000), wk = 0.0028986 k( 86) = ( 0.2564103 0.2564103 -0.0000000), wk = 0.0028986 k( 87) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0028986 k( 88) = ( 0.2435897 0.2435897 0.0000000), wk = 0.0028986 k( 89) = ( 0.2371795 0.2371795 -0.0000000), wk = 0.0028986 k( 90) = ( 0.2307692 0.2307692 -0.0000000), wk = 0.0028986 k( 91) = ( 0.2243590 0.2243590 -0.0000000), wk = 0.0028986 k( 92) = ( 0.2179487 0.2179487 -0.0000000), wk = 0.0028986 k( 93) = ( 0.2115385 0.2115385 0.0000000), wk = 0.0028986 k( 94) = ( 0.2051282 0.2051282 -0.0000000), wk = 0.0028986 k( 95) = ( 0.1987180 0.1987180 0.0000000), wk = 0.0028986 k( 96) = ( 0.1923077 0.1923077 -0.0000000), wk = 0.0028986 k( 97) = ( 0.1858974 0.1858974 -0.0000000), wk = 0.0028986 k( 98) = ( 0.1794872 0.1794872 -0.0000000), wk = 0.0028986 k( 99) = ( 0.1730769 0.1730769 0.0000000), wk = 0.0028986 k( 100) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0028986 k( 101) = ( 0.1602564 0.1602564 -0.0000000), wk = 0.0028986 k( 102) = ( 0.1538461 0.1538461 -0.0000000), wk = 0.0028986 k( 103) = ( 0.1474359 0.1474359 0.0000000), wk = 0.0028986 k( 104) = ( 0.1410256 0.1410256 -0.0000000), wk = 0.0028986 k( 105) = ( 0.1346154 0.1346154 -0.0000000), wk = 0.0028986 k( 106) = ( 0.1282051 0.1282051 -0.0000000), wk = 0.0028986 k( 107) = ( 0.1217949 0.1217949 0.0000000), wk = 0.0028986 k( 108) = ( 0.1153846 0.1153846 -0.0000000), wk = 0.0028986 k( 109) = ( 0.1089744 0.1089744 -0.0000000), wk = 0.0028986 k( 110) = ( 0.1025641 0.1025641 0.0000000), wk = 0.0028986 k( 111) = ( 0.0961538 0.0961538 0.0000000), wk = 0.0028986 k( 112) = ( 0.0897436 0.0897436 -0.0000000), wk = 0.0028986 k( 113) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0028986 k( 114) = ( 0.0769231 0.0769231 -0.0000000), wk = 0.0028986 k( 115) = ( 0.0705128 0.0705128 -0.0000000), wk = 0.0028986 k( 116) = ( 0.0641026 0.0641026 -0.0000000), wk = 0.0028986 k( 117) = ( 0.0576923 0.0576923 -0.0000000), wk = 0.0028986 k( 118) = ( 0.0512821 0.0512821 0.0000000), wk = 0.0028986 k( 119) = ( 0.0448718 0.0448718 -0.0000000), wk = 0.0028986 k( 120) = ( 0.0384615 0.0384615 -0.0000000), wk = 0.0028986 k( 121) = ( 0.0320513 0.0320513 -0.0000000), wk = 0.0028986 k( 122) = ( 0.0256410 0.0256410 0.0000000), wk = 0.0028986 k( 123) = ( 0.0192308 0.0192308 -0.0000000), wk = 0.0028986 k( 124) = ( 0.0128205 0.0128205 -0.0000000), wk = 0.0028986 k( 125) = ( 0.0064103 0.0064103 -0.0000000), wk = 0.0028986 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028986 k( 127) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028986 k( 128) = ( 0.0000000 0.0000000 0.0166667), wk = 0.0028986 k( 129) = ( 0.0000000 0.0000000 0.0333333), wk = 0.0028986 k( 130) = ( 0.0000000 0.0000000 0.0500000), wk = 0.0028986 k( 131) = ( 0.0000000 0.0000000 0.0666667), wk = 0.0028986 k( 132) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0028986 k( 133) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0028986 k( 134) = ( 0.0000000 0.0000000 0.1166667), wk = 0.0028986 k( 135) = ( 0.0000000 0.0000000 0.1333333), wk = 0.0028986 k( 136) = ( 0.0000000 0.0000000 0.1500000), wk = 0.0028986 k( 137) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0028986 k( 138) = ( 0.0000000 0.0000000 0.1833333), wk = 0.0028986 k( 139) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0028986 k( 140) = ( 0.0000000 0.0000000 0.2166667), wk = 0.0028986 k( 141) = ( 0.0000000 0.0000000 0.2333333), wk = 0.0028986 k( 142) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0028986 k( 143) = ( 0.0000000 0.0000000 0.2666667), wk = 0.0028986 k( 144) = ( 0.0000000 0.0000000 0.2833333), wk = 0.0028986 k( 145) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0028986 k( 146) = ( 0.0000000 0.0000000 0.3166667), wk = 0.0028986 k( 147) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0028986 k( 148) = ( 0.0000000 0.0000000 0.3500000), wk = 0.0028986 k( 149) = ( 0.0000000 0.0000000 0.3666667), wk = 0.0028986 k( 150) = ( 0.0000000 0.0000000 0.3833333), wk = 0.0028986 k( 151) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0028986 k( 152) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0028986 k( 153) = ( 0.0000000 0.0000000 0.4333333), wk = 0.0028986 k( 154) = ( 0.0000000 0.0000000 0.4500000), wk = 0.0028986 k( 155) = ( 0.0000000 0.0000000 0.4666667), wk = 0.0028986 k( 156) = ( 0.0000000 0.0000000 0.4833333), wk = 0.0028986 k( 157) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028986 k( 158) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028986 k( 159) = ( 0.0111111 -0.0000000 0.5000000), wk = 0.0028986 k( 160) = ( 0.0222222 -0.0000000 0.5000000), wk = 0.0028986 k( 161) = ( 0.0333333 0.0000000 0.5000000), wk = 0.0028986 k( 162) = ( 0.0444444 -0.0000000 0.5000000), wk = 0.0028986 k( 163) = ( 0.0555556 -0.0000000 0.5000000), wk = 0.0028986 k( 164) = ( 0.0666667 0.0000000 0.5000000), wk = 0.0028986 k( 165) = ( 0.0777778 0.0000000 0.5000000), wk = 0.0028986 k( 166) = ( 0.0888889 -0.0000000 0.5000000), wk = 0.0028986 k( 167) = ( 0.1000000 -0.0000000 0.5000000), wk = 0.0028986 k( 168) = ( 0.1111111 -0.0000000 0.5000000), wk = 0.0028986 k( 169) = ( 0.1222222 -0.0000000 0.5000000), wk = 0.0028986 k( 170) = ( 0.1333333 0.0000000 0.5000000), wk = 0.0028986 k( 171) = ( 0.1444444 0.0000000 0.5000000), wk = 0.0028986 k( 172) = ( 0.1555556 0.0000000 0.5000000), wk = 0.0028986 k( 173) = ( 0.1666667 -0.0000000 0.5000000), wk = 0.0028986 k( 174) = ( 0.1777778 -0.0000000 0.5000000), wk = 0.0028986 k( 175) = ( 0.1888889 0.0000000 0.5000000), wk = 0.0028986 k( 176) = ( 0.2000000 -0.0000000 0.5000000), wk = 0.0028986 k( 177) = ( 0.2111111 0.0000000 0.5000000), wk = 0.0028986 k( 178) = ( 0.2222222 -0.0000000 0.5000000), wk = 0.0028986 k( 179) = ( 0.2333333 -0.0000000 0.5000000), wk = 0.0028986 k( 180) = ( 0.2444444 -0.0000000 0.5000000), wk = 0.0028986 k( 181) = ( 0.2555556 0.0000000 0.5000000), wk = 0.0028986 k( 182) = ( 0.2666667 0.0000000 0.5000000), wk = 0.0028986 k( 183) = ( 0.2777778 0.0000000 0.5000000), wk = 0.0028986 k( 184) = ( 0.2888889 -0.0000000 0.5000000), wk = 0.0028986 k( 185) = ( 0.3000000 0.0000000 0.5000000), wk = 0.0028986 k( 186) = ( 0.3111111 -0.0000000 0.5000000), wk = 0.0028986 k( 187) = ( 0.3222222 0.0000000 0.5000000), wk = 0.0028986 k( 188) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0028986 k( 189) = ( 0.3444444 -0.0000000 0.5000000), wk = 0.0028986 k( 190) = ( 0.3555556 -0.0000000 0.5000000), wk = 0.0028986 k( 191) = ( 0.3666667 -0.0000000 0.5000000), wk = 0.0028986 k( 192) = ( 0.3777778 0.0000000 0.5000000), wk = 0.0028986 k( 193) = ( 0.3888889 0.0000000 0.5000000), wk = 0.0028986 k( 194) = ( 0.4000000 -0.0000000 0.5000000), wk = 0.0028986 k( 195) = ( 0.4111111 0.0000000 0.5000000), wk = 0.0028986 k( 196) = ( 0.4222222 0.0000000 0.5000000), wk = 0.0028986 k( 197) = ( 0.4333333 0.0000000 0.5000000), wk = 0.0028986 k( 198) = ( 0.4444444 -0.0000000 0.5000000), wk = 0.0028986 k( 199) = ( 0.4555556 0.0000000 0.5000000), wk = 0.0028986 k( 200) = ( 0.4666667 -0.0000000 0.5000000), wk = 0.0028986 k( 201) = ( 0.4777778 -0.0000000 0.5000000), wk = 0.0028986 k( 202) = ( 0.4888889 -0.0000000 0.5000000), wk = 0.0028986 k( 203) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028986 k( 204) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028986 k( 205) = ( 0.4935897 0.0128205 0.5000000), wk = 0.0028986 k( 206) = ( 0.4871795 0.0256410 0.5000000), wk = 0.0028986 k( 207) = ( 0.4807692 0.0384615 0.5000000), wk = 0.0028986 k( 208) = ( 0.4743590 0.0512820 0.5000000), wk = 0.0028986 k( 209) = ( 0.4679487 0.0641026 0.5000000), wk = 0.0028986 k( 210) = ( 0.4615385 0.0769231 0.5000000), wk = 0.0028986 k( 211) = ( 0.4551282 0.0897436 0.5000000), wk = 0.0028986 k( 212) = ( 0.4487179 0.1025641 0.5000000), wk = 0.0028986 k( 213) = ( 0.4423077 0.1153846 0.5000000), wk = 0.0028986 k( 214) = ( 0.4358974 0.1282051 0.5000000), wk = 0.0028986 k( 215) = ( 0.4294872 0.1410256 0.5000000), wk = 0.0028986 k( 216) = ( 0.4230769 0.1538461 0.5000000), wk = 0.0028986 k( 217) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0028986 k( 218) = ( 0.4102564 0.1794872 0.5000000), wk = 0.0028986 k( 219) = ( 0.4038462 0.1923077 0.5000000), wk = 0.0028986 k( 220) = ( 0.3974359 0.2051282 0.5000000), wk = 0.0028986 k( 221) = ( 0.3910256 0.2179487 0.5000000), wk = 0.0028986 k( 222) = ( 0.3846154 0.2307692 0.5000000), wk = 0.0028986 k( 223) = ( 0.3782051 0.2435897 0.5000000), wk = 0.0028986 k( 224) = ( 0.3717949 0.2564103 0.5000000), wk = 0.0028986 k( 225) = ( 0.3653846 0.2692308 0.5000000), wk = 0.0028986 k( 226) = ( 0.3589744 0.2820513 0.5000000), wk = 0.0028986 k( 227) = ( 0.3525641 0.2948718 0.5000000), wk = 0.0028986 k( 228) = ( 0.3461538 0.3076923 0.5000000), wk = 0.0028986 k( 229) = ( 0.3397436 0.3205128 0.5000000), wk = 0.0028986 k( 230) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028986 k( 231) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028986 k( 232) = ( 0.3269231 0.3269231 0.5000000), wk = 0.0028986 k( 233) = ( 0.3205128 0.3205128 0.5000000), wk = 0.0028986 k( 234) = ( 0.3141026 0.3141026 0.5000000), wk = 0.0028986 k( 235) = ( 0.3076923 0.3076923 0.5000000), wk = 0.0028986 k( 236) = ( 0.3012821 0.3012821 0.5000000), wk = 0.0028986 k( 237) = ( 0.2948718 0.2948718 0.5000000), wk = 0.0028986 k( 238) = ( 0.2884615 0.2884615 0.5000000), wk = 0.0028986 k( 239) = ( 0.2820513 0.2820513 0.5000000), wk = 0.0028986 k( 240) = ( 0.2756410 0.2756410 0.5000000), wk = 0.0028986 k( 241) = ( 0.2692308 0.2692308 0.5000000), wk = 0.0028986 k( 242) = ( 0.2628205 0.2628205 0.5000000), wk = 0.0028986 k( 243) = ( 0.2564103 0.2564103 0.5000000), wk = 0.0028986 k( 244) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0028986 k( 245) = ( 0.2435897 0.2435897 0.5000000), wk = 0.0028986 k( 246) = ( 0.2371795 0.2371795 0.5000000), wk = 0.0028986 k( 247) = ( 0.2307692 0.2307692 0.5000000), wk = 0.0028986 k( 248) = ( 0.2243590 0.2243590 0.5000000), wk = 0.0028986 k( 249) = ( 0.2179487 0.2179487 0.5000000), wk = 0.0028986 k( 250) = ( 0.2115385 0.2115385 0.5000000), wk = 0.0028986 k( 251) = ( 0.2051282 0.2051282 0.5000000), wk = 0.0028986 k( 252) = ( 0.1987180 0.1987180 0.5000000), wk = 0.0028986 k( 253) = ( 0.1923077 0.1923077 0.5000000), wk = 0.0028986 k( 254) = ( 0.1858974 0.1858974 0.5000000), wk = 0.0028986 k( 255) = ( 0.1794872 0.1794872 0.5000000), wk = 0.0028986 k( 256) = ( 0.1730769 0.1730769 0.5000000), wk = 0.0028986 k( 257) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0028986 k( 258) = ( 0.1602564 0.1602564 0.5000000), wk = 0.0028986 k( 259) = ( 0.1538461 0.1538461 0.5000000), wk = 0.0028986 k( 260) = ( 0.1474359 0.1474359 0.5000000), wk = 0.0028986 k( 261) = ( 0.1410256 0.1410256 0.5000000), wk = 0.0028986 k( 262) = ( 0.1346154 0.1346154 0.5000000), wk = 0.0028986 k( 263) = ( 0.1282051 0.1282051 0.5000000), wk = 0.0028986 k( 264) = ( 0.1217949 0.1217949 0.5000000), wk = 0.0028986 k( 265) = ( 0.1153846 0.1153846 0.5000000), wk = 0.0028986 k( 266) = ( 0.1089744 0.1089744 0.5000000), wk = 0.0028986 k( 267) = ( 0.1025641 0.1025641 0.5000000), wk = 0.0028986 k( 268) = ( 0.0961538 0.0961538 0.5000000), wk = 0.0028986 k( 269) = ( 0.0897436 0.0897436 0.5000000), wk = 0.0028986 k( 270) = ( 0.0833333 0.0833333 0.5000000), wk = 0.0028986 k( 271) = ( 0.0769231 0.0769231 0.5000000), wk = 0.0028986 k( 272) = ( 0.0705128 0.0705128 0.5000000), wk = 0.0028986 k( 273) = ( 0.0641026 0.0641026 0.5000000), wk = 0.0028986 k( 274) = ( 0.0576923 0.0576923 0.5000000), wk = 0.0028986 k( 275) = ( 0.0512821 0.0512821 0.5000000), wk = 0.0028986 k( 276) = ( 0.0448718 0.0448718 0.5000000), wk = 0.0028986 k( 277) = ( 0.0384615 0.0384615 0.5000000), wk = 0.0028986 k( 278) = ( 0.0320513 0.0320513 0.5000000), wk = 0.0028986 k( 279) = ( 0.0256410 0.0256410 0.5000000), wk = 0.0028986 k( 280) = ( 0.0192308 0.0192308 0.5000000), wk = 0.0028986 k( 281) = ( 0.0128205 0.0128205 0.5000000), wk = 0.0028986 k( 282) = ( 0.0064103 0.0064103 0.5000000), wk = 0.0028986 k( 283) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028986 k( 284) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028986 k( 285) = ( 0.5000000 0.0000000 0.4833333), wk = 0.0028986 k( 286) = ( 0.5000000 0.0000000 0.4666667), wk = 0.0028986 k( 287) = ( 0.5000000 0.0000000 0.4500000), wk = 0.0028986 k( 288) = ( 0.5000000 0.0000000 0.4333333), wk = 0.0028986 k( 289) = ( 0.5000000 0.0000000 0.4166667), wk = 0.0028986 k( 290) = ( 0.5000000 0.0000000 0.4000000), wk = 0.0028986 k( 291) = ( 0.5000000 0.0000000 0.3833333), wk = 0.0028986 k( 292) = ( 0.5000000 0.0000000 0.3666667), wk = 0.0028986 k( 293) = ( 0.5000000 0.0000000 0.3500000), wk = 0.0028986 k( 294) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0028986 k( 295) = ( 0.5000000 0.0000000 0.3166667), wk = 0.0028986 k( 296) = ( 0.5000000 0.0000000 0.3000000), wk = 0.0028986 k( 297) = ( 0.5000000 0.0000000 0.2833333), wk = 0.0028986 k( 298) = ( 0.5000000 0.0000000 0.2666667), wk = 0.0028986 k( 299) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0028986 k( 300) = ( 0.5000000 0.0000000 0.2333333), wk = 0.0028986 k( 301) = ( 0.5000000 0.0000000 0.2166667), wk = 0.0028986 k( 302) = ( 0.5000000 0.0000000 0.2000000), wk = 0.0028986 k( 303) = ( 0.5000000 0.0000000 0.1833333), wk = 0.0028986 k( 304) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0028986 k( 305) = ( 0.5000000 0.0000000 0.1500000), wk = 0.0028986 k( 306) = ( 0.5000000 0.0000000 0.1333333), wk = 0.0028986 k( 307) = ( 0.5000000 0.0000000 0.1166667), wk = 0.0028986 k( 308) = ( 0.5000000 0.0000000 0.1000000), wk = 0.0028986 k( 309) = ( 0.5000000 0.0000000 0.0833333), wk = 0.0028986 k( 310) = ( 0.5000000 0.0000000 0.0666667), wk = 0.0028986 k( 311) = ( 0.5000000 0.0000000 0.0500000), wk = 0.0028986 k( 312) = ( 0.5000000 0.0000000 0.0333333), wk = 0.0028986 k( 313) = ( 0.5000000 0.0000000 0.0166667), wk = 0.0028986 k( 314) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0028986 k( 315) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0028986 k( 316) = ( 0.3333333 0.3333333 0.0166667), wk = 0.0028986 k( 317) = ( 0.3333333 0.3333333 0.0333333), wk = 0.0028986 k( 318) = ( 0.3333333 0.3333333 0.0500000), wk = 0.0028986 k( 319) = ( 0.3333333 0.3333333 0.0666667), wk = 0.0028986 k( 320) = ( 0.3333333 0.3333333 0.0833333), wk = 0.0028986 k( 321) = ( 0.3333333 0.3333333 0.1000000), wk = 0.0028986 k( 322) = ( 0.3333333 0.3333333 0.1166667), wk = 0.0028986 k( 323) = ( 0.3333333 0.3333333 0.1333333), wk = 0.0028986 k( 324) = ( 0.3333333 0.3333333 0.1500000), wk = 0.0028986 k( 325) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0028986 k( 326) = ( 0.3333333 0.3333333 0.1833333), wk = 0.0028986 k( 327) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0028986 k( 328) = ( 0.3333333 0.3333333 0.2166667), wk = 0.0028986 k( 329) = ( 0.3333333 0.3333333 0.2333333), wk = 0.0028986 k( 330) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0028986 k( 331) = ( 0.3333333 0.3333333 0.2666667), wk = 0.0028986 k( 332) = ( 0.3333333 0.3333333 0.2833333), wk = 0.0028986 k( 333) = ( 0.3333333 0.3333333 0.3000000), wk = 0.0028986 k( 334) = ( 0.3333333 0.3333333 0.3166667), wk = 0.0028986 k( 335) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0028986 k( 336) = ( 0.3333333 0.3333333 0.3500000), wk = 0.0028986 k( 337) = ( 0.3333333 0.3333333 0.3666667), wk = 0.0028986 k( 338) = ( 0.3333333 0.3333333 0.3833333), wk = 0.0028986 k( 339) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0028986 k( 340) = ( 0.3333333 0.3333333 0.4166667), wk = 0.0028986 k( 341) = ( 0.3333333 0.3333333 0.4333333), wk = 0.0028986 k( 342) = ( 0.3333333 0.3333333 0.4500000), wk = 0.0028986 k( 343) = ( 0.3333333 0.3333333 0.4666667), wk = 0.0028986 k( 344) = ( 0.3333333 0.3333333 0.4833333), wk = 0.0028986 k( 345) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028986 Dense grid: 23049 G-vectors FFT dimensions: ( 36, 36, 45) Smooth grid: 20077 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 160, 26) NL pseudopotentials 0.13 Mb ( 80, 103) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.00 Mb ( 642) G-vector shells 0.00 Mb ( 299) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.25 Mb ( 160, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.08 Mb ( 103, 2, 26) The potential is recalculated from file : ./BaSi2.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.2 secs Computing kpt #: 2 total cpu time spent up to now is 2.4 secs Computing kpt #: 3 total cpu time spent up to now is 2.7 secs Computing kpt #: 4 total cpu time spent up to now is 2.9 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 3.4 secs Computing kpt #: 7 total cpu time spent up to now is 3.7 secs Computing kpt #: 8 total cpu time spent up to now is 3.9 secs Computing kpt #: 9 total cpu time spent up to now is 4.2 secs Computing kpt #: 10 total cpu time spent up to now is 4.4 secs Computing kpt #: 11 total cpu time spent up to now is 4.7 secs Computing kpt #: 12 total cpu time spent up to now is 4.9 secs Computing kpt #: 13 total cpu time spent up to now is 5.2 secs Computing kpt #: 14 total cpu time spent up to now is 5.4 secs Computing kpt #: 15 total cpu time spent up to now is 5.6 secs Computing kpt #: 16 total cpu time spent up to now is 5.9 secs Computing kpt #: 17 total cpu time spent up to now is 6.1 secs Computing kpt #: 18 total cpu time spent up to now is 6.3 secs Computing kpt #: 19 total cpu time spent up to now is 6.5 secs Computing kpt #: 20 total cpu time spent up to now is 6.7 secs Computing kpt #: 21 total cpu time spent up to now is 7.0 secs Computing kpt #: 22 total cpu time spent up to now is 7.1 secs Computing kpt #: 23 total cpu time spent up to now is 7.3 secs Computing kpt #: 24 total cpu time spent up to now is 7.5 secs Computing kpt #: 25 total cpu time spent up to now is 7.6 secs Computing kpt #: 26 total cpu time spent up to now is 7.8 secs Computing kpt #: 27 total cpu time spent up to now is 8.0 secs Computing kpt #: 28 total cpu time spent up to now is 8.1 secs Computing kpt #: 29 total cpu time spent up to now is 8.3 secs Computing kpt #: 30 total cpu time spent up to now is 8.4 secs Computing kpt #: 31 total cpu time spent up to now is 8.6 secs Computing kpt #: 32 total cpu time spent up to now is 8.7 secs Computing kpt #: 33 total cpu time spent up to now is 8.9 secs Computing kpt #: 34 total cpu time spent up to now is 9.0 secs Computing kpt #: 35 total cpu time spent up to now is 9.2 secs Computing kpt #: 36 total cpu time spent up to now is 9.3 secs Computing kpt #: 37 total cpu time spent up to now is 9.5 secs Computing kpt #: 38 total cpu time spent up to now is 9.6 secs Computing kpt #: 39 total cpu time spent up to now is 9.8 secs Computing kpt #: 40 total cpu time spent up to now is 9.9 secs Computing kpt #: 41 total cpu time spent up to now is 10.1 secs Computing kpt #: 42 total cpu time spent up to now is 10.2 secs Computing kpt #: 43 total cpu time spent up to now is 10.4 secs Computing kpt #: 44 total cpu time spent up to now is 10.5 secs Computing kpt #: 45 total cpu time spent up to now is 10.7 secs Computing kpt #: 46 total cpu time spent up to now is 10.8 secs Computing kpt #: 47 total cpu time spent up to now is 10.9 secs Computing kpt #: 48 total cpu time spent up to now is 11.1 secs Computing kpt #: 49 total cpu time spent up to now is 11.2 secs Computing kpt #: 50 total cpu time spent up to now is 11.4 secs Computing kpt #: 51 total cpu time spent up to now is 11.5 secs Computing kpt #: 52 total cpu time spent up to now is 11.7 secs Computing kpt #: 53 total cpu time spent up to now is 11.8 secs Computing kpt #: 54 total cpu time spent up to now is 12.0 secs Computing kpt #: 55 total cpu time spent up to now is 12.2 secs Computing kpt #: 56 total cpu time spent up to now is 12.3 secs Computing kpt #: 57 total cpu time spent up to now is 12.5 secs Computing kpt #: 58 total cpu time spent up to now is 12.6 secs Computing kpt #: 59 total cpu time spent up to now is 12.8 secs Computing kpt #: 60 total cpu time spent up to now is 13.0 secs Computing kpt #: 61 total cpu time spent up to now is 13.1 secs Computing kpt #: 62 total cpu time spent up to now is 13.3 secs Computing kpt #: 63 total cpu time spent up to now is 13.4 secs Computing kpt #: 64 total cpu time spent up to now is 13.6 secs Computing kpt #: 65 total cpu time spent up to now is 13.7 secs Computing kpt #: 66 total cpu time spent up to now is 13.9 secs Computing kpt #: 67 total cpu time spent up to now is 14.0 secs Computing kpt #: 68 total cpu time spent up to now is 14.2 secs Computing kpt #: 69 total cpu time spent up to now is 14.3 secs Computing kpt #: 70 total cpu time spent up to now is 14.5 secs Computing kpt #: 71 total cpu time spent up to now is 14.6 secs Computing kpt #: 72 total cpu time spent up to now is 14.8 secs Computing kpt #: 73 total cpu time spent up to now is 15.0 secs Computing kpt #: 74 total cpu time spent up to now is 15.1 secs Computing kpt #: 75 total cpu time spent up to now is 15.3 secs Computing kpt #: 76 total cpu time spent up to now is 15.4 secs Computing kpt #: 77 total cpu time spent up to now is 15.6 secs Computing kpt #: 78 total cpu time spent up to now is 15.7 secs Computing kpt #: 79 total cpu time spent up to now is 15.9 secs Computing kpt #: 80 total cpu time spent up to now is 16.0 secs Computing kpt #: 81 total cpu time spent up to now is 16.2 secs Computing kpt #: 82 total cpu time spent up to now is 16.4 secs Computing kpt #: 83 total cpu time spent up to now is 16.5 secs Computing kpt #: 84 total cpu time spent up to now is 16.7 secs Computing kpt #: 85 total cpu time spent up to now is 16.8 secs Computing kpt #: 86 total cpu time spent up to now is 17.0 secs Computing kpt #: 87 total cpu time spent up to now is 17.1 secs Computing kpt #: 88 total cpu time spent up to now is 17.3 secs Computing kpt #: 89 total cpu time spent up to now is 17.5 secs Computing kpt #: 90 total cpu time spent up to now is 17.6 secs Computing kpt #: 91 total cpu time spent up to now is 17.8 secs Computing kpt #: 92 total cpu time spent up to now is 17.9 secs Computing kpt #: 93 total cpu time spent up to now is 18.1 secs Computing kpt #: 94 total cpu time spent up to now is 18.3 secs Computing kpt #: 95 total cpu time spent up to now is 18.4 secs Computing kpt #: 96 total cpu time spent up to now is 18.6 secs Computing kpt #: 97 total cpu time spent up to now is 18.7 secs Computing kpt #: 98 total cpu time spent up to now is 18.9 secs Computing kpt #: 99 total cpu time spent up to now is 19.1 secs Computing kpt #: 100 total cpu time spent up to now is 19.2 secs Computing kpt #: 101 total cpu time spent up to now is 19.4 secs Computing kpt #: 102 total cpu time spent up to now is 19.6 secs Computing kpt #: 103 total cpu time spent up to now is 19.7 secs Computing kpt #: 104 total cpu time spent up to now is 19.9 secs Computing kpt #: 105 total cpu time spent up to now is 20.0 secs Computing kpt #: 106 total cpu time spent up to now is 20.2 secs Computing kpt #: 107 total cpu time spent up to now is 20.4 secs Computing kpt #: 108 total cpu time spent up to now is 20.5 secs Computing kpt #: 109 total cpu time spent up to now is 20.7 secs Computing kpt #: 110 total cpu time spent up to now is 20.9 secs Computing kpt #: 111 total cpu time spent up to now is 21.0 secs Computing kpt #: 112 total cpu time spent up to now is 21.2 secs Computing kpt #: 113 total cpu time spent up to now is 21.3 secs Computing kpt #: 114 total cpu time spent up to now is 21.5 secs Computing kpt #: 115 total cpu time spent up to now is 21.7 secs Computing kpt #: 116 total cpu time spent up to now is 21.9 secs Computing kpt #: 117 total cpu time spent up to now is 22.1 secs Computing kpt #: 118 total cpu time spent up to now is 22.4 secs Computing kpt #: 119 total cpu time spent up to now is 22.7 secs Computing kpt #: 120 total cpu time spent up to now is 22.9 secs Computing kpt #: 121 total cpu time spent up to now is 23.2 secs Computing kpt #: 122 total cpu time spent up to now is 23.5 secs Computing kpt #: 123 total cpu time spent up to now is 23.8 secs Computing kpt #: 124 total cpu time spent up to now is 24.0 secs Computing kpt #: 125 total cpu time spent up to now is 24.3 secs Computing kpt #: 126 total cpu time spent up to now is 24.5 secs Computing kpt #: 127 total cpu time spent up to now is 24.8 secs Computing kpt #: 128 total cpu time spent up to now is 25.0 secs Computing kpt #: 129 total cpu time spent up to now is 25.3 secs Computing kpt #: 130 total cpu time spent up to now is 25.5 secs Computing kpt #: 131 total cpu time spent up to now is 25.8 secs Computing kpt #: 132 total cpu time spent up to now is 26.0 secs Computing kpt #: 133 total cpu time spent up to now is 26.3 secs Computing kpt #: 134 total cpu time spent up to now is 26.5 secs Computing kpt #: 135 total cpu time spent up to now is 26.8 secs Computing kpt #: 136 total cpu time spent up to now is 27.0 secs Computing kpt #: 137 total cpu time spent up to now is 27.3 secs Computing kpt #: 138 total cpu time spent up to now is 27.5 secs Computing kpt #: 139 total cpu time spent up to now is 27.8 secs Computing kpt #: 140 total cpu time spent up to now is 28.0 secs Computing kpt #: 141 total cpu time spent up to now is 28.3 secs Computing kpt #: 142 total cpu time spent up to now is 28.5 secs Computing kpt #: 143 total cpu time spent up to now is 28.8 secs Computing kpt #: 144 total cpu time spent up to now is 29.0 secs Computing kpt #: 145 total cpu time spent up to now is 29.2 secs Computing kpt #: 146 total cpu time spent up to now is 29.5 secs Computing kpt #: 147 total cpu time spent up to now is 29.7 secs Computing kpt #: 148 total cpu time spent up to now is 29.9 secs Computing kpt #: 149 total cpu time spent up to now is 30.1 secs Computing kpt #: 150 total cpu time spent up to now is 30.4 secs Computing kpt #: 151 total cpu time spent up to now is 30.6 secs Computing kpt #: 152 total cpu time spent up to now is 30.7 secs Computing kpt #: 153 total cpu time spent up to now is 30.9 secs Computing kpt #: 154 total cpu time spent up to now is 31.0 secs Computing kpt #: 155 total cpu time spent up to now is 31.2 secs Computing kpt #: 156 total cpu time spent up to now is 31.3 secs Computing kpt #: 157 total cpu time spent up to now is 31.5 secs Computing kpt #: 158 total cpu time spent up to now is 31.6 secs Computing kpt #: 159 total cpu time spent up to now is 31.8 secs Computing kpt #: 160 total cpu time spent up to now is 32.0 secs Computing kpt #: 161 total cpu time spent up to now is 32.1 secs Computing kpt #: 162 total cpu time spent up to now is 32.3 secs Computing kpt #: 163 total cpu time spent up to now is 32.4 secs Computing kpt #: 164 total cpu time spent up to now is 32.6 secs Computing kpt #: 165 total cpu time spent up to now is 32.7 secs Computing kpt #: 166 total cpu time spent up to now is 32.9 secs Computing kpt #: 167 total cpu time spent up to now is 33.1 secs Computing kpt #: 168 total cpu time spent up to now is 33.2 secs Computing kpt #: 169 total cpu time spent up to now is 33.4 secs Computing kpt #: 170 total cpu time spent up to now is 33.5 secs Computing kpt #: 171 total cpu time spent up to now is 33.7 secs Computing kpt #: 172 total cpu time spent up to now is 33.8 secs Computing kpt #: 173 total cpu time spent up to now is 34.0 secs Computing kpt #: 174 total cpu time spent up to now is 34.1 secs Computing kpt #: 175 total cpu time spent up to now is 34.3 secs Computing kpt #: 176 total cpu time spent up to now is 34.5 secs Computing kpt #: 177 total cpu time spent up to now is 34.6 secs Computing kpt #: 178 total cpu time spent up to now is 34.8 secs Computing kpt #: 179 total cpu time spent up to now is 34.9 secs Computing kpt #: 180 total cpu time spent up to now is 35.1 secs Computing kpt #: 181 total cpu time spent up to now is 35.3 secs Computing kpt #: 182 total cpu time spent up to now is 35.4 secs Computing kpt #: 183 total cpu time spent up to now is 35.6 secs Computing kpt #: 184 total cpu time spent up to now is 35.7 secs Computing kpt #: 185 total cpu time spent up to now is 35.9 secs Computing kpt #: 186 total cpu time spent up to now is 36.0 secs Computing kpt #: 187 total cpu time spent up to now is 36.2 secs Computing kpt #: 188 total cpu time spent up to now is 36.4 secs Computing kpt #: 189 total cpu time spent up to now is 36.5 secs Computing kpt #: 190 total cpu time spent up to now is 36.7 secs Computing kpt #: 191 total cpu time spent up to now is 36.8 secs Computing kpt #: 192 total cpu time spent up to now is 37.0 secs Computing kpt #: 193 total cpu time spent up to now is 37.2 secs Computing kpt #: 194 total cpu time spent up to now is 37.3 secs Computing kpt #: 195 total cpu time spent up to now is 37.5 secs Computing kpt #: 196 total cpu time spent up to now is 37.6 secs Computing kpt #: 197 total cpu time spent up to now is 37.8 secs Computing kpt #: 198 total cpu time spent up to now is 38.0 secs Computing kpt #: 199 total cpu time spent up to now is 38.1 secs Computing kpt #: 200 total cpu time spent up to now is 38.3 secs Computing kpt #: 201 total cpu time spent up to now is 38.5 secs Computing kpt #: 202 total cpu time spent up to now is 38.6 secs Computing kpt #: 203 total cpu time spent up to now is 38.8 secs Computing kpt #: 204 total cpu time spent up to now is 38.9 secs Computing kpt #: 205 total cpu time spent up to now is 39.1 secs Computing kpt #: 206 total cpu time spent up to now is 39.2 secs Computing kpt #: 207 total cpu time spent up to now is 39.4 secs Computing kpt #: 208 total cpu time spent up to now is 39.6 secs Computing kpt #: 209 total cpu time spent up to now is 39.7 secs Computing kpt #: 210 total cpu time spent up to now is 39.9 secs Computing kpt #: 211 total cpu time spent up to now is 40.0 secs Computing kpt #: 212 total cpu time spent up to now is 40.2 secs Computing kpt #: 213 total cpu time spent up to now is 40.4 secs Computing kpt #: 214 total cpu time spent up to now is 40.5 secs Computing kpt #: 215 total cpu time spent up to now is 40.7 secs Computing kpt #: 216 total cpu time spent up to now is 40.9 secs Computing kpt #: 217 total cpu time spent up to now is 41.0 secs Computing kpt #: 218 total cpu time spent up to now is 41.2 secs Computing kpt #: 219 total cpu time spent up to now is 41.3 secs Computing kpt #: 220 total cpu time spent up to now is 41.5 secs Computing kpt #: 221 total cpu time spent up to now is 41.7 secs Computing kpt #: 222 total cpu time spent up to now is 41.8 secs Computing kpt #: 223 total cpu time spent up to now is 42.0 secs Computing kpt #: 224 total cpu time spent up to now is 42.2 secs Computing kpt #: 225 total cpu time spent up to now is 42.6 secs Computing kpt #: 226 total cpu time spent up to now is 42.8 secs Computing kpt #: 227 total cpu time spent up to now is 43.0 secs Computing kpt #: 228 total cpu time spent up to now is 43.2 secs Computing kpt #: 229 total cpu time spent up to now is 43.4 secs Computing kpt #: 230 total cpu time spent up to now is 43.7 secs Computing kpt #: 231 total cpu time spent up to now is 43.9 secs Computing kpt #: 232 total cpu time spent up to now is 44.1 secs Computing kpt #: 233 total cpu time spent up to now is 44.4 secs Computing kpt #: 234 total cpu time spent up to now is 44.6 secs Computing kpt #: 235 total cpu time spent up to now is 44.7 secs Computing kpt #: 236 total cpu time spent up to now is 44.9 secs Computing kpt #: 237 total cpu time spent up to now is 45.1 secs Computing kpt #: 238 total cpu time spent up to now is 45.3 secs Computing kpt #: 239 total cpu time spent up to now is 45.6 secs Computing kpt #: 240 total cpu time spent up to now is 45.8 secs Computing kpt #: 241 total cpu time spent up to now is 46.1 secs Computing kpt #: 242 total cpu time spent up to now is 46.4 secs Computing kpt #: 243 total cpu time spent up to now is 46.6 secs Computing kpt #: 244 total cpu time spent up to now is 46.8 secs Computing kpt #: 245 total cpu time spent up to now is 47.0 secs Computing kpt #: 246 total cpu time spent up to now is 47.1 secs Computing kpt #: 247 total cpu time spent up to now is 47.3 secs Computing kpt #: 248 total cpu time spent up to now is 47.5 secs Computing kpt #: 249 total cpu time spent up to now is 47.7 secs Computing kpt #: 250 total cpu time spent up to now is 47.8 secs Computing kpt #: 251 total cpu time spent up to now is 48.0 secs Computing kpt #: 252 total cpu time spent up to now is 48.1 secs Computing kpt #: 253 total cpu time spent up to now is 48.3 secs Computing kpt #: 254 total cpu time spent up to now is 48.5 secs Computing kpt #: 255 total cpu time spent up to now is 48.6 secs Computing kpt #: 256 total cpu time spent up to now is 48.8 secs Computing kpt #: 257 total cpu time spent up to now is 48.9 secs Computing kpt #: 258 total cpu time spent up to now is 49.1 secs Computing kpt #: 259 total cpu time spent up to now is 49.2 secs Computing kpt #: 260 total cpu time spent up to now is 49.4 secs Computing kpt #: 261 total cpu time spent up to now is 49.6 secs Computing kpt #: 262 total cpu time spent up to now is 49.7 secs Computing kpt #: 263 total cpu time spent up to now is 49.9 secs Computing kpt #: 264 total cpu time spent up to now is 50.0 secs Computing kpt #: 265 total cpu time spent up to now is 50.2 secs Computing kpt #: 266 total cpu time spent up to now is 50.4 secs Computing kpt #: 267 total cpu time spent up to now is 50.5 secs Computing kpt #: 268 total cpu time spent up to now is 50.7 secs Computing kpt #: 269 total cpu time spent up to now is 50.8 secs Computing kpt #: 270 total cpu time spent up to now is 51.0 secs Computing kpt #: 271 total cpu time spent up to now is 51.2 secs Computing kpt #: 272 total cpu time spent up to now is 51.3 secs Computing kpt #: 273 total cpu time spent up to now is 51.5 secs Computing kpt #: 274 total cpu time spent up to now is 51.6 secs Computing kpt #: 275 total cpu time spent up to now is 51.8 secs Computing kpt #: 276 total cpu time spent up to now is 51.9 secs Computing kpt #: 277 total cpu time spent up to now is 52.1 secs Computing kpt #: 278 total cpu time spent up to now is 52.2 secs Computing kpt #: 279 total cpu time spent up to now is 52.4 secs Computing kpt #: 280 total cpu time spent up to now is 52.6 secs Computing kpt #: 281 total cpu time spent up to now is 52.7 secs Computing kpt #: 282 total cpu time spent up to now is 52.9 secs Computing kpt #: 283 total cpu time spent up to now is 53.0 secs Computing kpt #: 284 total cpu time spent up to now is 53.2 secs Computing kpt #: 285 total cpu time spent up to now is 53.3 secs Computing kpt #: 286 total cpu time spent up to now is 53.5 secs Computing kpt #: 287 total cpu time spent up to now is 53.7 secs Computing kpt #: 288 total cpu time spent up to now is 53.8 secs Computing kpt #: 289 total cpu time spent up to now is 54.0 secs Computing kpt #: 290 total cpu time spent up to now is 54.1 secs Computing kpt #: 291 total cpu time spent up to now is 54.3 secs Computing kpt #: 292 total cpu time spent up to now is 54.5 secs Computing kpt #: 293 total cpu time spent up to now is 54.6 secs Computing kpt #: 294 total cpu time spent up to now is 54.8 secs Computing kpt #: 295 total cpu time spent up to now is 54.9 secs Computing kpt #: 296 total cpu time spent up to now is 55.1 secs Computing kpt #: 297 total cpu time spent up to now is 55.2 secs Computing kpt #: 298 total cpu time spent up to now is 55.4 secs Computing kpt #: 299 total cpu time spent up to now is 55.5 secs Computing kpt #: 300 total cpu time spent up to now is 55.7 secs Computing kpt #: 301 total cpu time spent up to now is 55.8 secs Computing kpt #: 302 total cpu time spent up to now is 55.9 secs Computing kpt #: 303 total cpu time spent up to now is 56.1 secs Computing kpt #: 304 total cpu time spent up to now is 56.2 secs Computing kpt #: 305 total cpu time spent up to now is 56.4 secs Computing kpt #: 306 total cpu time spent up to now is 56.5 secs Computing kpt #: 307 total cpu time spent up to now is 56.7 secs Computing kpt #: 308 total cpu time spent up to now is 56.8 secs Computing kpt #: 309 total cpu time spent up to now is 57.0 secs Computing kpt #: 310 total cpu time spent up to now is 57.1 secs Computing kpt #: 311 total cpu time spent up to now is 57.3 secs Computing kpt #: 312 total cpu time spent up to now is 57.4 secs Computing kpt #: 313 total cpu time spent up to now is 57.5 secs Computing kpt #: 314 total cpu time spent up to now is 57.7 secs Computing kpt #: 315 total cpu time spent up to now is 57.8 secs Computing kpt #: 316 total cpu time spent up to now is 58.0 secs Computing kpt #: 317 total cpu time spent up to now is 58.2 secs Computing kpt #: 318 total cpu time spent up to now is 58.3 secs Computing kpt #: 319 total cpu time spent up to now is 58.5 secs Computing kpt #: 320 total cpu time spent up to now is 58.6 secs Computing kpt #: 321 total cpu time spent up to now is 58.8 secs Computing kpt #: 322 total cpu time spent up to now is 58.9 secs Computing kpt #: 323 total cpu time spent up to now is 59.1 secs Computing kpt #: 324 total cpu time spent up to now is 59.3 secs Computing kpt #: 325 total cpu time spent up to now is 59.5 secs Computing kpt #: 326 total cpu time spent up to now is 59.7 secs Computing kpt #: 327 total cpu time spent up to now is 59.9 secs Computing kpt #: 328 total cpu time spent up to now is 60.2 secs Computing kpt #: 329 total cpu time spent up to now is 60.4 secs Computing kpt #: 330 total cpu time spent up to now is 60.7 secs Computing kpt #: 331 total cpu time spent up to now is 61.0 secs Computing kpt #: 332 total cpu time spent up to now is 61.1 secs Computing kpt #: 333 total cpu time spent up to now is 61.4 secs Computing kpt #: 334 total cpu time spent up to now is 61.7 secs Computing kpt #: 335 total cpu time spent up to now is 61.9 secs Computing kpt #: 336 total cpu time spent up to now is 62.2 secs Computing kpt #: 337 total cpu time spent up to now is 62.5 secs Computing kpt #: 338 total cpu time spent up to now is 62.8 secs Computing kpt #: 339 total cpu time spent up to now is 63.0 secs Computing kpt #: 340 total cpu time spent up to now is 63.2 secs Computing kpt #: 341 total cpu time spent up to now is 63.5 secs Computing kpt #: 342 total cpu time spent up to now is 63.7 secs Computing kpt #: 343 total cpu time spent up to now is 63.9 secs Computing kpt #: 344 total cpu time spent up to now is 64.2 secs Computing kpt #: 345 total cpu time spent up to now is 64.4 secs ethr = 5.56E-08, avg # of iterations = 21.1 total cpu time spent up to now is 64.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2493 PWs) bands (ev): -18.8959 -18.8959 -5.4428 -5.4428 -3.5818 -3.5818 -3.1250 -3.1250 -2.0494 -2.0494 5.9017 5.9017 7.1364 7.1364 7.1567 7.1567 7.6992 7.6992 9.2753 9.2753 10.9559 10.9559 11.0134 11.0134 12.2159 12.2159 k = 0.0111 0.0064-0.0000 ( 2498 PWs) bands (ev): -18.8958 -18.8958 -5.4430 -5.4430 -3.5821 -3.5821 -3.1263 -3.1263 -2.0473 -2.0473 5.8978 5.8978 7.1298 7.1298 7.1516 7.1516 7.7019 7.7019 9.2879 9.2879 10.9530 10.9530 11.0109 11.0109 12.2169 12.2169 k = 0.0222 0.0128-0.0000 ( 2500 PWs) bands (ev): -18.8955 -18.8955 -5.4437 -5.4437 -3.5831 -3.5831 -3.1302 -3.1302 -2.0410 -2.0410 5.8861 5.8861 7.1046 7.1046 7.1427 7.1427 7.7099 7.7099 9.3246 9.3246 10.9409 10.9409 11.0074 11.0074 12.2187 12.2187 k = 0.0333 0.0192-0.0000 ( 2500 PWs) bands (ev): -18.8949 -18.8949 -5.4448 -5.4448 -3.5848 -3.5848 -3.1366 -3.1366 -2.0306 -2.0306 5.8662 5.8662 7.0605 7.0605 7.1331 7.1331 7.7232 7.7232 9.3825 9.3825 10.9152 10.9152 11.0097 11.0097 12.2169 12.2169 k = 0.0444 0.0257-0.0000 ( 2502 PWs) bands (ev): -18.8940 -18.8940 -5.4464 -5.4464 -3.5872 -3.5872 -3.1453 -3.1453 -2.0162 -2.0162 5.8378 5.8378 7.0029 7.0029 7.1214 7.1214 7.7417 7.7417 9.4574 9.4574 10.8780 10.8780 11.0186 11.0186 12.2071 12.2071 k = 0.0556 0.0321-0.0000 ( 2506 PWs) bands (ev): -18.8930 -18.8930 -5.4484 -5.4484 -3.5903 -3.5903 -3.1561 -3.1561 -1.9980 -1.9980 5.8001 5.8001 6.9364 6.9364 7.1069 7.1069 7.7651 7.7651 9.5443 9.5443 10.8348 10.8348 11.0328 11.0328 12.1875 12.1875 k = 0.0667 0.0385-0.0000 ( 2508 PWs) bands (ev): -18.8917 -18.8917 -5.4510 -5.4510 -3.5941 -3.5941 -3.1687 -3.1687 -1.9762 -1.9762 5.7525 5.7525 6.8651 6.8651 7.0898 7.0898 7.7934 7.7934 9.6373 9.6373 10.7915 10.7915 11.0510 11.0510 12.1592 12.1592 k = 0.0778 0.0449-0.0000 ( 2506 PWs) bands (ev): -18.8901 -18.8901 -5.4539 -5.4539 -3.5986 -3.5986 -3.1829 -3.1829 -1.9509 -1.9509 5.6944 5.6944 6.7926 6.7926 7.0701 7.0701 7.8261 7.8261 9.7292 9.7292 10.7549 10.7549 11.0727 11.0727 12.1240 12.1240 k = 0.0889 0.0513-0.0000 ( 2514 PWs) bands (ev): -18.8884 -18.8884 -5.4574 -5.4574 -3.6039 -3.6039 -3.1983 -3.1983 -1.9224 -1.9224 5.6255 5.6255 6.7215 6.7215 7.0479 7.0479 7.8629 7.8629 9.8114 9.8114 10.7333 10.7333 11.0974 11.0974 12.0835 12.0835 k = 0.1000 0.0577-0.0000 ( 2510 PWs) bands (ev): -18.8865 -18.8865 -5.4613 -5.4613 -3.6100 -3.6100 -3.2147 -3.2147 -1.8908 -1.8908 5.5458 5.5458 6.6538 6.6538 7.0236 7.0236 7.9034 7.9034 9.8740 9.8740 10.7364 10.7364 11.1247 11.1247 12.0387 12.0387 k = 0.1111 0.0642-0.0000 ( 2510 PWs) bands (ev): -18.8843 -18.8843 -5.4657 -5.4657 -3.6169 -3.6169 -3.2316 -3.2316 -1.8563 -1.8563 5.4556 5.4556 6.5906 6.5906 6.9972 6.9972 7.9471 7.9471 9.9086 9.9086 10.7719 10.7719 11.1540 11.1540 11.9896 11.9896 k = 0.1222 0.0706-0.0000 ( 2506 PWs) bands (ev): -18.8820 -18.8820 -5.4706 -5.4706 -3.6246 -3.6246 -3.2489 -3.2489 -1.8190 -1.8190 5.3558 5.3558 6.5322 6.5322 6.9691 6.9691 7.9934 7.9934 9.9136 9.9136 10.8408 10.8408 11.1847 11.1847 11.9300 11.9300 k = 0.1333 0.0770-0.0000 ( 2512 PWs) bands (ev): -18.8795 -18.8795 -5.4760 -5.4760 -3.6332 -3.6332 -3.2663 -3.2663 -1.7791 -1.7791 5.2473 5.2473 6.4786 6.4786 6.9394 6.9394 8.0415 8.0415 9.8945 9.8945 10.9364 10.9364 11.2160 11.2160 11.8437 11.8437 k = 0.1444 0.0834-0.0000 ( 2516 PWs) bands (ev): -18.8768 -18.8768 -5.4819 -5.4819 -3.6427 -3.6427 -3.2835 -3.2835 -1.7367 -1.7367 5.1316 5.1316 6.4293 6.4293 6.9084 6.9084 8.0907 8.0907 9.8595 9.8595 11.0475 11.0475 11.2469 11.2469 11.7457 11.7457 k = 0.1556 0.0898-0.0000 ( 2512 PWs) bands (ev): -18.8740 -18.8740 -5.4883 -5.4883 -3.6530 -3.6530 -3.3003 -3.3003 -1.6919 -1.6919 5.0097 5.0097 6.3838 6.3838 6.8763 6.8763 8.1400 8.1400 9.8158 9.8158 11.1592 11.1592 11.2763 11.2763 11.6537 11.6537 k = 0.1667 0.0962-0.0000 ( 2516 PWs) bands (ev): -18.8711 -18.8711 -5.4951 -5.4951 -3.6643 -3.6643 -3.3165 -3.3165 -1.6448 -1.6448 4.8829 4.8829 6.3414 6.3414 6.8433 6.8433 8.1883 8.1883 9.7686 9.7686 11.2436 11.2436 11.3030 11.3030 11.5880 11.5880 k = 0.1778 0.1026-0.0000 ( 2514 PWs) bands (ev): -18.8680 -18.8680 -5.5024 -5.5024 -3.6764 -3.6764 -3.3319 -3.3319 -1.5954 -1.5954 4.7522 4.7522 6.3016 6.3016 6.8097 6.8097 8.2344 8.2344 9.7216 9.7216 11.2533 11.2533 11.3267 11.3267 11.5739 11.5739 k = 0.1889 0.1091-0.0000 ( 2514 PWs) bands (ev): -18.8648 -18.8648 -5.5102 -5.5102 -3.6893 -3.6893 -3.3464 -3.3464 -1.5438 -1.5438 4.6185 4.6185 6.2639 6.2639 6.7757 6.7757 8.2770 8.2770 9.6773 9.6773 11.1933 11.1933 11.3456 11.3456 11.5772 11.5772 k = 0.2000 0.1155-0.0000 ( 2514 PWs) bands (ev): -18.8615 -18.8615 -5.5184 -5.5184 -3.7029 -3.7029 -3.3600 -3.3600 -1.4900 -1.4900 4.4825 4.4825 6.2279 6.2279 6.7414 6.7414 8.3146 8.3146 9.6374 9.6374 11.1072 11.1072 11.3584 11.3584 11.5627 11.5627 k = 0.2111 0.1219-0.0000 ( 2510 PWs) bands (ev): -18.8581 -18.8581 -5.5270 -5.5270 -3.7173 -3.7173 -3.3724 -3.3724 -1.4342 -1.4342 4.3449 4.3449 6.1934 6.1934 6.7070 6.7070 8.3462 8.3462 9.6028 9.6028 11.0147 11.0147 11.3648 11.3648 11.5395 11.5395 k = 0.2222 0.1283-0.0000 ( 2514 PWs) bands (ev): -18.8547 -18.8547 -5.5360 -5.5360 -3.7321 -3.7321 -3.3839 -3.3839 -1.3763 -1.3763 4.2062 4.2062 6.1600 6.1600 6.6728 6.6728 8.3705 8.3705 9.5740 9.5740 10.9227 10.9227 11.3650 11.3650 11.5162 11.5162 k = 0.2333 0.1347-0.0000 ( 2518 PWs) bands (ev): -18.8512 -18.8512 -5.5453 -5.5453 -3.7474 -3.7474 -3.3942 -3.3942 -1.3163 -1.3163 4.0669 4.0669 6.1276 6.1276 6.6388 6.6388 8.3871 8.3871 9.5504 9.5504 10.8345 10.8345 11.3592 11.3592 11.4966 11.4966 k = 0.2444 0.1411-0.0000 ( 2510 PWs) bands (ev): -18.8477 -18.8477 -5.5549 -5.5549 -3.7630 -3.7630 -3.4036 -3.4036 -1.2544 -1.2544 3.9272 3.9272 6.0962 6.0962 6.6052 6.6052 8.3959 8.3959 9.5308 9.5308 10.7518 10.7518 11.3482 11.3482 11.4831 11.4831 k = 0.2556 0.1475-0.0000 ( 2510 PWs) bands (ev): -18.8442 -18.8442 -5.5648 -5.5648 -3.7788 -3.7788 -3.4119 -3.4119 -1.1905 -1.1905 3.7877 3.7877 6.0655 6.0655 6.5722 6.5722 8.3974 8.3974 9.5133 9.5133 10.6758 10.6758 11.3327 11.3327 11.4775 11.4775 k = 0.2667 0.1540-0.0000 ( 2516 PWs) bands (ev): -18.8407 -18.8407 -5.5749 -5.5749 -3.7945 -3.7945 -3.4193 -3.4193 -1.1247 -1.1247 3.6485 3.6485 6.0357 6.0357 6.5399 6.5399 8.3923 8.3923 9.4956 9.4956 10.6076 10.6076 11.3137 11.3137 11.4810 11.4810 k = 0.2778 0.1604-0.0000 ( 2518 PWs) bands (ev): -18.8372 -18.8372 -5.5851 -5.5851 -3.8102 -3.8102 -3.4259 -3.4259 -1.0569 -1.0569 3.5098 3.5098 6.0066 6.0066 6.5084 6.5084 8.3819 8.3819 9.4753 9.4753 10.5474 10.5474 11.2919 11.2919 11.4950 11.4950 k = 0.2889 0.1668-0.0000 ( 2522 PWs) bands (ev): -18.8337 -18.8337 -5.5955 -5.5955 -3.8256 -3.8256 -3.4317 -3.4317 -0.9874 -0.9874 3.3720 3.3720 5.9784 5.9784 6.4778 6.4778 8.3675 8.3675 9.4508 9.4508 10.4954 10.4954 11.2683 11.2683 11.5202 11.5202 k = 0.3000 0.1732-0.0000 ( 2520 PWs) bands (ev): -18.8303 -18.8303 -5.6059 -5.6059 -3.8407 -3.8407 -3.4368 -3.4368 -0.9160 -0.9160 3.2352 3.2352 5.9509 5.9509 6.4482 6.4482 8.3503 8.3503 9.4209 9.4209 10.4509 10.4509 11.2435 11.2435 11.5571 11.5571 k = 0.3111 0.1796-0.0000 ( 2520 PWs) bands (ev): -18.8270 -18.8270 -5.6162 -5.6162 -3.8554 -3.8554 -3.4412 -3.4412 -0.8429 -0.8429 3.0996 3.0996 5.9244 5.9244 6.4198 6.4198 8.3314 8.3314 9.3853 9.3853 10.4130 10.4130 11.2180 11.2180 11.6058 11.6058 k = 0.3222 0.1860-0.0000 ( 2514 PWs) bands (ev): -18.8237 -18.8237 -5.6265 -5.6265 -3.8696 -3.8696 -3.4450 -3.4450 -0.7682 -0.7682 2.9654 2.9654 5.8988 5.8988 6.3926 6.3926 8.3117 8.3117 9.3446 9.3446 10.3806 10.3806 11.1925 11.1925 11.6658 11.6658 k = 0.3333 0.1925-0.0000 ( 2514 PWs) bands (ev): -18.8206 -18.8206 -5.6365 -5.6365 -3.8831 -3.8831 -3.4482 -3.4482 -0.6918 -0.6918 2.8328 2.8328 5.8742 5.8742 6.3667 6.3667 8.2920 8.2920 9.2997 9.2997 10.3523 10.3523 11.1672 11.1672 11.7364 11.7364 k = 0.3444 0.1989-0.0000 ( 2514 PWs) bands (ev): -18.8176 -18.8176 -5.6464 -5.6464 -3.8960 -3.8960 -3.4510 -3.4510 -0.6140 -0.6140 2.7020 2.7020 5.8507 5.8507 6.3421 6.3421 8.2729 8.2729 9.2519 9.2519 10.3273 10.3273 11.1425 11.1425 11.8162 11.8162 k = 0.3556 0.2053-0.0000 ( 2526 PWs) bands (ev): -18.8147 -18.8147 -5.6559 -5.6559 -3.9082 -3.9082 -3.4534 -3.4534 -0.5349 -0.5349 2.5733 2.5733 5.8284 5.8284 6.3190 6.3190 8.2549 8.2549 9.2023 9.2023 10.3048 10.3048 11.1188 11.1188 11.9039 11.9039 k = 0.3667 0.2117-0.0000 ( 2522 PWs) bands (ev): -18.8119 -18.8119 -5.6651 -5.6651 -3.9196 -3.9196 -3.4554 -3.4554 -0.4547 -0.4547 2.4468 2.4468 5.8073 5.8073 6.2973 6.2973 8.2383 8.2383 9.1522 9.1522 10.2842 10.2842 11.0961 11.0961 11.9979 11.9979 k = 0.3778 0.2181-0.0000 ( 2528 PWs) bands (ev): -18.8094 -18.8094 -5.6738 -5.6738 -3.9302 -3.9302 -3.4570 -3.4570 -0.3735 -0.3735 2.3229 2.3229 5.7875 5.7875 6.2772 6.2772 8.2234 8.2234 9.1025 9.1025 10.2653 10.2653 11.0748 11.0748 12.0963 12.0963 k = 0.3889 0.2245-0.0000 ( 2532 PWs) bands (ev): -18.8070 -18.8070 -5.6820 -5.6820 -3.9400 -3.9400 -3.4584 -3.4584 -0.2918 -0.2918 2.2019 2.2019 5.7691 5.7691 6.2587 6.2587 8.2103 8.2103 9.0542 9.0542 10.2479 10.2479 11.0549 11.0549 12.1974 12.1974 k = 0.4000 0.2309-0.0000 ( 2538 PWs) bands (ev): -18.8048 -18.8048 -5.6896 -5.6896 -3.9489 -3.9489 -3.4595 -3.4595 -0.2098 -0.2098 2.0844 2.0844 5.7522 5.7522 6.2419 6.2419 8.1990 8.1990 9.0081 9.0081 10.2319 10.2319 11.0366 11.0366 12.2993 12.2993 k = 0.4111 0.2374-0.0000 ( 2534 PWs) bands (ev): -18.8028 -18.8028 -5.6966 -5.6966 -3.9569 -3.9569 -3.4604 -3.4604 -0.1282 -0.1282 1.9708 1.9708 5.7369 5.7369 6.2267 6.2267 8.1896 8.1896 8.9648 8.9648 10.2173 10.2173 11.0200 11.0200 12.3998 12.3998 k = 0.4222 0.2438-0.0000 ( 2534 PWs) bands (ev): -18.8010 -18.8010 -5.7029 -5.7029 -3.9640 -3.9640 -3.4611 -3.4611 -0.0478 -0.0478 1.8621 1.8621 5.7232 5.7232 6.2132 6.2132 8.1819 8.1819 8.9249 8.9249 10.2042 10.2042 11.0052 11.0052 12.4969 12.4969 k = 0.4333 0.2502-0.0000 ( 2534 PWs) bands (ev): -18.7994 -18.7994 -5.7084 -5.7084 -3.9702 -3.9702 -3.4617 -3.4617 0.0304 0.0304 1.7593 1.7593 5.7112 5.7112 6.2015 6.2015 8.1759 8.1759 8.8890 8.8890 10.1927 10.1927 10.9922 10.9922 12.5883 12.5883 k = 0.4444 0.2566-0.0000 ( 2528 PWs) bands (ev): -18.7981 -18.7981 -5.7132 -5.7132 -3.9754 -3.9754 -3.4621 -3.4621 0.1049 0.1049 1.6639 1.6639 5.7009 5.7009 6.1915 6.1915 8.1713 8.1713 8.8577 8.8577 10.1829 10.1829 10.9811 10.9811 12.6715 12.6715 k = 0.4556 0.2630-0.0000 ( 2528 PWs) bands (ev): -18.7969 -18.7969 -5.7172 -5.7172 -3.9797 -3.9797 -3.4624 -3.4624 0.1736 0.1736 1.5781 1.5781 5.6924 5.6924 6.1833 6.1833 8.1680 8.1680 8.8313 8.8313 10.1747 10.1747 10.9720 10.9720 12.7443 12.7443 k = 0.4667 0.2694-0.0000 ( 2528 PWs) bands (ev): -18.7961 -18.7961 -5.7203 -5.7203 -3.9831 -3.9831 -3.4626 -3.4626 0.2336 0.2336 1.5049 1.5049 5.6858 5.6858 6.1769 6.1769 8.1658 8.1658 8.8103 8.8103 10.1683 10.1683 10.9649 10.9649 12.8041 12.8041 k = 0.4778 0.2758-0.0000 ( 2524 PWs) bands (ev): -18.7954 -18.7954 -5.7225 -5.7225 -3.9855 -3.9855 -3.4628 -3.4628 0.2811 0.2811 1.4479 1.4479 5.6810 5.6810 6.1724 6.1724 8.1643 8.1643 8.7950 8.7950 10.1637 10.1637 10.9598 10.9598 12.8487 12.8487 k = 0.4889 0.2823-0.0000 ( 2522 PWs) bands (ev): -18.7951 -18.7951 -5.7239 -5.7239 -3.9869 -3.9869 -3.4629 -3.4629 0.3120 0.3120 1.4112 1.4112 5.6782 5.6782 6.1696 6.1696 8.1635 8.1635 8.7857 8.7857 10.1609 10.1609 10.9567 10.9567 12.8762 12.8762 k = 0.5000 0.2887-0.0000 ( 2518 PWs) bands (ev): -18.7949 -18.7949 -5.7243 -5.7243 -3.9874 -3.9874 -3.4629 -3.4629 0.3228 0.3228 1.3986 1.3986 5.6772 5.6772 6.1687 6.1687 8.1633 8.1633 8.7825 8.7825 10.1599 10.1599 10.9557 10.9557 12.8856 12.8856 k = 0.5000 0.2887-0.0000 ( 2518 PWs) bands (ev): -18.7949 -18.7949 -5.7243 -5.7243 -3.9874 -3.9874 -3.4629 -3.4629 0.3228 0.3228 1.3986 1.3986 5.6772 5.6772 6.1687 6.1687 8.1633 8.1633 8.7825 8.7825 10.1599 10.1599 10.9557 10.9557 12.8856 12.8856 k = 0.4936 0.2998-0.0000 ( 2522 PWs) bands (ev): -18.7949 -18.7949 -5.7243 -5.7243 -3.9873 -3.9873 -3.4637 -3.4637 0.3239 0.3239 1.3992 1.3992 5.6758 5.6758 6.1590 6.1590 8.1760 8.1760 8.7733 8.7733 10.1666 10.1666 10.9661 10.9661 12.8788 12.8788 k = 0.4872 0.3109-0.0000 ( 2514 PWs) bands (ev): -18.7948 -18.7948 -5.7241 -5.7241 -3.9868 -3.9868 -3.4661 -3.4661 0.3275 0.3275 1.4012 1.4012 5.6710 5.6710 6.1314 6.1314 8.2131 8.2131 8.7461 8.7461 10.1867 10.1867 10.9969 10.9969 12.8588 12.8588 k = 0.4808 0.3220-0.0000 ( 2510 PWs) bands (ev): -18.7946 -18.7946 -5.7239 -5.7239 -3.9861 -3.9861 -3.4701 -3.4701 0.3334 0.3334 1.4045 1.4045 5.6607 5.6607 6.0907 6.0907 8.2719 8.2719 8.7026 8.7026 10.2200 10.2200 11.0464 11.0464 12.8265 12.8265 k = 0.4744 0.3331-0.0000 ( 2510 PWs) bands (ev): -18.7943 -18.7943 -5.7236 -5.7236 -3.9851 -3.9851 -3.4756 -3.4756 0.3417 0.3417 1.4090 1.4090 5.6413 5.6413 6.0442 6.0442 8.3487 8.3487 8.6449 8.6449 10.2665 10.2665 11.1121 11.1121 12.7832 12.7832 k = 0.4679 0.3442-0.0000 ( 2508 PWs) bands (ev): -18.7939 -18.7939 -5.7232 -5.7232 -3.9838 -3.9838 -3.4825 -3.4825 0.3524 0.3524 1.4144 1.4144 5.6074 5.6074 6.0011 6.0011 8.4397 8.4397 8.5760 8.5760 10.3259 10.3259 11.1914 11.1914 12.7305 12.7305 k = 0.4615 0.3553-0.0000 ( 2516 PWs) bands (ev): -18.7935 -18.7935 -5.7228 -5.7228 -3.9823 -3.9823 -3.4907 -3.4907 0.3654 0.3654 1.4208 1.4208 5.5544 5.5544 5.9695 5.9695 8.4936 8.4936 8.5458 8.5458 10.3979 10.3979 11.2814 11.2814 12.6704 12.6704 k = 0.4551 0.3664-0.0000 ( 2520 PWs) bands (ev): -18.7930 -18.7930 -5.7223 -5.7223 -3.9806 -3.9806 -3.5000 -3.5000 0.3809 0.3809 1.4277 1.4277 5.4820 5.4820 5.9530 5.9530 8.4098 8.4098 8.6544 8.6544 10.4821 10.4821 11.3792 11.3792 12.6048 12.6048 k = 0.4487 0.3775-0.0000 ( 2524 PWs) bands (ev): -18.7925 -18.7925 -5.7218 -5.7218 -3.9786 -3.9786 -3.5104 -3.5104 0.3987 0.3987 1.4351 1.4351 5.3940 5.3940 5.9500 5.9500 8.3188 8.3188 8.7711 8.7711 10.5780 10.5780 11.4819 11.4819 12.5363 12.5363 k = 0.4423 0.3886-0.0000 ( 2526 PWs) bands (ev): -18.7919 -18.7919 -5.7212 -5.7212 -3.9765 -3.9765 -3.5217 -3.5217 0.4188 0.4188 1.4425 1.4425 5.2957 5.2957 5.9574 5.9574 8.2239 8.2239 8.8923 8.8923 10.6847 10.6847 11.5860 11.5860 12.4678 12.4678 k = 0.4359 0.3997-0.0000 ( 2520 PWs) bands (ev): -18.7912 -18.7912 -5.7206 -5.7206 -3.9743 -3.9743 -3.5336 -3.5336 0.4414 0.4414 1.4496 1.4496 5.1915 5.1915 5.9726 5.9726 8.1266 8.1266 9.0169 9.0169 10.8015 10.8015 11.6863 11.6863 12.4041 12.4041 k = 0.4295 0.4108-0.0000 ( 2512 PWs) bands (ev): -18.7905 -18.7905 -5.7201 -5.7201 -3.9720 -3.9720 -3.5460 -3.5460 0.4663 0.4663 1.4561 1.4561 5.0846 5.0846 5.9937 5.9937 8.0277 8.0277 9.1440 9.1440 10.9272 10.9272 11.7741 11.7741 12.3536 12.3536 k = 0.4231 0.4219-0.0000 ( 2516 PWs) bands (ev): -18.7898 -18.7898 -5.7196 -5.7196 -3.9696 -3.9696 -3.5588 -3.5588 0.4937 0.4937 1.4614 1.4614 4.9775 4.9775 6.0197 6.0197 7.9283 7.9283 9.2730 9.2730 11.0605 11.0605 11.8347 11.8347 12.3307 12.3307 k = 0.4167 0.4330-0.0000 ( 2512 PWs) bands (ev): -18.7890 -18.7890 -5.7191 -5.7191 -3.9673 -3.9673 -3.5716 -3.5716 0.5234 0.5234 1.4651 1.4651 4.8720 4.8720 6.0498 6.0498 7.8289 7.8289 9.4036 9.4036 11.1997 11.1997 11.8516 11.8516 12.3516 12.3516 k = 0.4103 0.4441-0.0000 ( 2516 PWs) bands (ev): -18.7883 -18.7883 -5.7187 -5.7187 -3.9649 -3.9649 -3.5843 -3.5843 0.5554 0.5554 1.4668 1.4668 4.7695 4.7695 6.0835 6.0835 7.7301 7.7301 9.5352 9.5352 11.3430 11.3430 11.8258 11.8258 12.4152 12.4152 k = 0.4038 0.4552-0.0000 ( 2510 PWs) bands (ev): -18.7875 -18.7875 -5.7184 -5.7184 -3.9627 -3.9627 -3.5967 -3.5967 0.5899 0.5899 1.4657 1.4657 4.6713 4.6713 6.1205 6.1205 7.6325 7.6325 9.6678 9.6678 11.4866 11.4866 11.7749 11.7749 12.5050 12.5050 k = 0.3974 0.4663-0.0000 ( 2514 PWs) bands (ev): -18.7868 -18.7868 -5.7181 -5.7181 -3.9607 -3.9607 -3.6086 -3.6086 0.6267 0.6267 1.4613 1.4613 4.5785 4.5785 6.1607 6.1607 7.5363 7.5363 9.8008 9.8008 11.6129 11.6129 11.7280 11.7280 12.6067 12.6067 k = 0.3910 0.4774-0.0000 ( 2518 PWs) bands (ev): -18.7860 -18.7860 -5.7179 -5.7179 -3.9588 -3.9588 -3.6198 -3.6198 0.6660 0.6660 1.4531 1.4531 4.4921 4.4921 6.2039 6.2039 7.4420 7.4420 9.9338 9.9338 11.6074 11.6074 11.8039 11.8039 12.7120 12.7120 k = 0.3846 0.4885-0.0000 ( 2518 PWs) bands (ev): -18.7853 -18.7853 -5.7178 -5.7178 -3.9572 -3.9572 -3.6302 -3.6302 0.7075 0.7075 1.4405 1.4405 4.4130 4.4130 6.2498 6.2498 7.3498 7.3498 10.0663 10.0663 11.5371 11.5371 11.9363 11.9363 12.8159 12.8159 k = 0.3782 0.4996-0.0000 ( 2522 PWs) bands (ev): -18.7847 -18.7847 -5.7178 -5.7178 -3.9558 -3.9558 -3.6395 -3.6395 0.7514 0.7514 1.4229 1.4229 4.3419 4.3419 6.2985 6.2985 7.2599 7.2599 10.1973 10.1973 11.4605 11.4605 12.0644 12.0644 12.9153 12.9153 k = 0.3718 0.5107-0.0000 ( 2524 PWs) bands (ev): -18.7841 -18.7841 -5.7178 -5.7178 -3.9548 -3.9548 -3.6477 -3.6477 0.7977 0.7977 1.3999 1.3999 4.2796 4.2796 6.3499 6.3499 7.1726 7.1726 10.3258 10.3258 11.3832 11.3832 12.1792 12.1792 13.0071 13.0071 k = 0.3654 0.5218-0.0000 ( 2528 PWs) bands (ev): -18.7835 -18.7835 -5.7179 -5.7179 -3.9540 -3.9540 -3.6547 -3.6547 0.8462 0.8462 1.3711 1.3711 4.2265 4.2265 6.4039 6.4039 7.0881 7.0881 10.4505 10.4505 11.3067 11.3067 12.2754 12.2754 13.0890 13.0890 k = 0.3590 0.5329-0.0000 ( 2532 PWs) bands (ev): -18.7831 -18.7831 -5.7181 -5.7181 -3.9535 -3.9535 -3.6604 -3.6604 0.8969 0.8969 1.3364 1.3364 4.1830 4.1830 6.4604 6.4604 7.0064 7.0064 10.5694 10.5694 11.2318 11.2318 12.3490 12.3490 13.1588 13.1588 k = 0.3526 0.5440-0.0000 ( 2530 PWs) bands (ev): -18.7827 -18.7827 -5.7182 -5.7182 -3.9532 -3.9532 -3.6648 -3.6648 0.9496 0.9496 1.2959 1.2959 4.1494 4.1494 6.5194 6.5194 6.9278 6.9278 10.6801 10.6801 11.1594 11.1594 12.3989 12.3989 13.2146 13.2146 k = 0.3462 0.5551-0.0000 ( 2526 PWs) bands (ev): -18.7824 -18.7824 -5.7184 -5.7184 -3.9531 -3.9531 -3.6679 -3.6679 1.0037 1.0037 1.2502 1.2502 4.1256 4.1256 6.5809 6.5809 6.8523 6.8523 10.7796 10.7796 11.0904 11.0904 12.4278 12.4278 13.2553 13.2553 k = 0.3397 0.5662-0.0000 ( 2524 PWs) bands (ev): -18.7822 -18.7822 -5.7185 -5.7185 -3.9531 -3.9531 -3.6697 -3.6697 1.0566 1.0566 1.2021 1.2021 4.1115 4.1115 6.6446 6.6446 6.7801 6.7801 10.8620 10.8620 11.0282 11.0282 12.4407 12.4407 13.2799 13.2799 k = 0.3333 0.5774-0.0000 ( 2520 PWs) bands (ev): -18.7822 -18.7822 -5.7186 -5.7186 -3.9532 -3.9532 -3.6703 -3.6703 1.0893 1.0893 1.1709 1.1709 4.1069 4.1069 6.7055 6.7055 6.7163 6.7163 10.9034 10.9034 10.9941 10.9941 12.4438 12.4438 13.2881 13.2881 k = 0.3333 0.5774-0.0000 ( 2520 PWs) bands (ev): -18.7822 -18.7822 -5.7186 -5.7186 -3.9532 -3.9532 -3.6703 -3.6703 1.0893 1.0893 1.1709 1.1709 4.1069 4.1069 6.7055 6.7055 6.7163 6.7163 10.9034 10.9034 10.9941 10.9941 12.4438 12.4438 13.2881 13.2881 k = 0.3269 0.5662-0.0000 ( 2522 PWs) bands (ev): -18.7822 -18.7822 -5.7185 -5.7185 -3.9531 -3.9531 -3.6697 -3.6697 1.0535 1.0535 1.2053 1.2053 4.1114 4.1114 6.6451 6.6451 6.7795 6.7795 10.8703 10.8703 11.0193 11.0193 12.4421 12.4421 13.2802 13.2802 k = 0.3205 0.5551-0.0000 ( 2522 PWs) bands (ev): -18.7824 -18.7824 -5.7183 -5.7183 -3.9529 -3.9529 -3.6681 -3.6681 0.9898 0.9898 1.2654 1.2654 4.1244 4.1244 6.5831 6.5831 6.8500 6.8500 10.8164 10.8164 11.0487 11.0487 12.4387 12.4387 13.2577 13.2577 k = 0.3141 0.5440-0.0000 ( 2530 PWs) bands (ev): -18.7828 -18.7828 -5.7179 -5.7179 -3.9524 -3.9524 -3.6655 -3.6655 0.9182 0.9182 1.3314 1.3314 4.1455 4.1455 6.5246 6.5246 6.9227 6.9227 10.7617 10.7617 11.0622 11.0622 12.4343 12.4343 13.2225 13.2225 k = 0.3077 0.5329-0.0000 ( 2532 PWs) bands (ev): -18.7833 -18.7833 -5.7172 -5.7172 -3.9516 -3.9516 -3.6621 -3.6621 0.8420 0.8420 1.4009 1.4009 4.1741 4.1741 6.4695 6.4695 6.9974 6.9974 10.7092 10.7092 11.0582 11.0582 12.4276 12.4276 13.1771 13.1771 k = 0.3013 0.5218-0.0000 ( 2524 PWs) bands (ev): -18.7839 -18.7839 -5.7162 -5.7162 -3.9504 -3.9504 -3.6579 -3.6579 0.7624 0.7624 1.4732 1.4732 4.2096 4.2096 6.4180 6.4180 7.0741 7.0741 10.6596 10.6596 11.0383 11.0383 12.4165 12.4165 13.1239 13.1239 k = 0.2949 0.5107-0.0000 ( 2524 PWs) bands (ev): -18.7847 -18.7847 -5.7149 -5.7149 -3.9487 -3.9487 -3.6530 -3.6530 0.6799 0.6799 1.5481 1.5481 4.2515 4.2515 6.3701 6.3701 7.1526 7.1526 10.6131 10.6131 11.0050 11.0050 12.3985 12.3985 13.0648 13.0648 k = 0.2885 0.4996-0.0000 ( 2528 PWs) bands (ev): -18.7857 -18.7857 -5.7132 -5.7132 -3.9465 -3.9465 -3.6474 -3.6474 0.5954 0.5954 1.6255 1.6255 4.2993 4.2993 6.3258 6.3258 7.2329 7.2329 10.5701 10.5701 10.9612 10.9612 12.3718 12.3718 13.0016 13.0016 k = 0.2821 0.4885-0.0000 ( 2520 PWs) bands (ev): -18.7868 -18.7868 -5.7111 -5.7111 -3.9438 -3.9438 -3.6414 -3.6414 0.5092 0.5092 1.7054 1.7054 4.3524 4.3524 6.2851 6.2851 7.3148 7.3148 10.5304 10.5304 10.9094 10.9094 12.3354 12.3354 12.9356 12.9356 k = 0.2756 0.4774-0.0000 ( 2516 PWs) bands (ev): -18.7881 -18.7881 -5.7086 -5.7086 -3.9406 -3.9406 -3.6348 -3.6348 0.4218 0.4218 1.7878 1.7878 4.4105 4.4105 6.2479 6.2479 7.3980 7.3980 10.4943 10.4943 10.8521 10.8521 12.2895 12.2895 12.8679 12.8679 k = 0.2692 0.4663-0.0000 ( 2526 PWs) bands (ev): -18.7896 -18.7896 -5.7055 -5.7055 -3.9367 -3.9367 -3.6278 -3.6278 0.3337 0.3337 1.8725 1.8725 4.4730 4.4730 6.2143 6.2143 7.4826 7.4826 10.4617 10.4617 10.7910 10.7910 12.2347 12.2347 12.7993 12.7993 k = 0.2628 0.4552-0.0000 ( 2518 PWs) bands (ev): -18.7912 -18.7912 -5.7020 -5.7020 -3.9323 -3.9323 -3.6204 -3.6204 0.2452 0.2452 1.9596 1.9596 4.5397 4.5397 6.1842 6.1842 7.5681 7.5681 10.4327 10.4327 10.7279 10.7279 12.1719 12.1719 12.7304 12.7304 k = 0.2564 0.4441-0.0000 ( 2512 PWs) bands (ev): -18.7930 -18.7930 -5.6979 -5.6979 -3.9273 -3.9273 -3.6126 -3.6126 0.1566 0.1566 2.0491 2.0491 4.6100 4.6100 6.1575 6.1575 7.6543 7.6543 10.4072 10.4072 10.6640 10.6640 12.1022 12.1022 12.6619 12.6619 k = 0.2500 0.4330-0.0000 ( 2516 PWs) bands (ev): -18.7950 -18.7950 -5.6933 -5.6933 -3.9217 -3.9217 -3.6045 -3.6045 0.0682 0.0682 2.1410 2.1410 4.6838 4.6838 6.1343 6.1343 7.7409 7.7409 10.3852 10.3852 10.6004 10.6004 12.0268 12.0268 12.5942 12.5942 k = 0.2436 0.4219-0.0000 ( 2520 PWs) bands (ev): -18.7972 -18.7972 -5.6881 -5.6881 -3.9155 -3.9155 -3.5962 -3.5962 -0.0198 -0.0198 2.2352 2.2352 4.7607 4.7607 6.1145 6.1145 7.8275 7.8275 10.3668 10.3668 10.5383 10.5383 11.9468 11.9468 12.5275 12.5275 k = 0.2372 0.4108-0.0000 ( 2516 PWs) bands (ev): -18.7995 -18.7995 -5.6824 -5.6824 -3.9087 -3.9087 -3.5875 -3.5875 -0.1071 -0.1071 2.3317 2.3317 4.8403 4.8403 6.0979 6.0979 7.9136 7.9136 10.3516 10.3516 10.4787 10.4787 11.8630 11.8630 12.4622 12.4622 k = 0.2308 0.3997-0.0000 ( 2520 PWs) bands (ev): -18.8020 -18.8020 -5.6761 -5.6761 -3.9014 -3.9014 -3.5786 -3.5786 -0.1936 -0.1936 2.4305 2.4305 4.9225 4.9225 6.0846 6.0846 7.9985 7.9985 10.3397 10.3397 10.4227 10.4227 11.7764 11.7764 12.3984 12.3984 k = 0.2244 0.3886-0.0000 ( 2524 PWs) bands (ev): -18.8046 -18.8046 -5.6694 -5.6694 -3.8935 -3.8935 -3.5695 -3.5695 -0.2791 -0.2791 2.5316 2.5316 5.0069 5.0069 6.0744 6.0744 8.0816 8.0816 10.3302 10.3302 10.3718 10.3718 11.6878 11.6878 12.3364 12.3364 k = 0.2179 0.3775-0.0000 ( 2524 PWs) bands (ev): -18.8073 -18.8073 -5.6621 -5.6621 -3.8850 -3.8850 -3.5602 -3.5602 -0.3635 -0.3635 2.6350 2.6350 5.0933 5.0933 6.0672 6.0672 8.1618 8.1618 10.3153 10.3153 10.3349 10.3349 11.5978 11.5978 12.2762 12.2762 k = 0.2115 0.3664-0.0000 ( 2524 PWs) bands (ev): -18.8102 -18.8102 -5.6544 -5.6544 -3.8760 -3.8760 -3.5506 -3.5506 -0.4466 -0.4466 2.7406 2.7406 5.1813 5.1813 6.0630 6.0630 8.2383 8.2383 10.2807 10.2807 10.3273 10.3273 11.5071 11.5071 12.2179 12.2179 k = 0.2051 0.3553-0.0000 ( 2520 PWs) bands (ev): -18.8132 -18.8132 -5.6463 -5.6463 -3.8665 -3.8665 -3.5408 -3.5408 -0.5283 -0.5283 2.8483 2.8483 5.2708 5.2708 6.0617 6.0617 8.3097 8.3097 10.2493 10.2493 10.3272 10.3272 11.4165 11.4165 12.1615 12.1615 k = 0.1987 0.3442-0.0000 ( 2516 PWs) bands (ev): -18.8164 -18.8164 -5.6377 -5.6377 -3.8565 -3.8565 -3.5307 -3.5307 -0.6086 -0.6086 2.9582 2.9582 5.3615 5.3615 6.0631 6.0631 8.3746 8.3746 10.2267 10.2267 10.3302 10.3302 11.3264 11.3264 12.1071 12.1071 k = 0.1923 0.3331-0.0000 ( 2516 PWs) bands (ev): -18.8196 -18.8196 -5.6289 -5.6289 -3.8459 -3.8459 -3.5205 -3.5205 -0.6873 -0.6873 3.0702 3.0702 5.4530 5.4530 6.0672 6.0672 8.4316 8.4316 10.2146 10.2146 10.3358 10.3358 11.2376 11.2376 12.0547 12.0547 k = 0.1859 0.3220-0.0000 ( 2512 PWs) bands (ev): -18.8229 -18.8229 -5.6197 -5.6197 -3.8349 -3.8349 -3.5100 -3.5100 -0.7644 -0.7644 3.1842 3.1842 5.5451 5.5451 6.0737 6.0737 8.4794 8.4794 10.2144 10.2144 10.3435 10.3435 11.1507 11.1507 12.0042 12.0042 k = 0.1795 0.3109-0.0000 ( 2508 PWs) bands (ev): -18.8263 -18.8263 -5.6104 -5.6104 -3.8234 -3.8234 -3.4992 -3.4992 -0.8397 -0.8397 3.3001 3.3001 5.6374 5.6374 6.0828 6.0828 8.5166 8.5166 10.2272 10.2272 10.3530 10.3530 11.0663 11.0663 11.9556 11.9556 k = 0.1731 0.2998-0.0000 ( 2510 PWs) bands (ev): -18.8298 -18.8298 -5.6009 -5.6009 -3.8115 -3.8115 -3.4881 -3.4881 -0.9133 -0.9133 3.4179 3.4179 5.7296 5.7296 6.0942 6.0942 8.5425 8.5425 10.2536 10.2536 10.3638 10.3638 10.9854 10.9854 11.9089 11.9089 k = 0.1667 0.2887-0.0000 ( 2502 PWs) bands (ev): -18.8333 -18.8333 -5.5913 -5.5913 -3.7992 -3.7992 -3.4767 -3.4767 -0.9851 -0.9851 3.5374 3.5374 5.8213 5.8213 6.1079 6.1079 8.5568 8.5568 10.2934 10.2934 10.3755 10.3755 10.9086 10.9086 11.8639 11.8639 k = 0.1603 0.2776-0.0000 ( 2502 PWs) bands (ev): -18.8369 -18.8369 -5.5816 -5.5816 -3.7867 -3.7867 -3.4649 -3.4649 -1.0551 -1.0551 3.6587 3.6587 5.9120 5.9120 6.1241 6.1241 8.5598 8.5598 10.3456 10.3456 10.3879 10.3879 10.8371 10.8371 11.8208 11.8208 k = 0.1538 0.2665-0.0000 ( 2498 PWs) bands (ev): -18.8404 -18.8404 -5.5720 -5.5720 -3.7738 -3.7738 -3.4528 -3.4528 -1.1232 -1.1232 3.7814 3.7814 6.0007 6.0007 6.1432 6.1432 8.5523 8.5523 10.3966 10.3966 10.4117 10.4117 10.7727 10.7727 11.7793 11.7793 k = 0.1474 0.2554-0.0000 ( 2496 PWs) bands (ev): -18.8440 -18.8440 -5.5624 -5.5624 -3.7608 -3.7608 -3.4402 -3.4402 -1.1893 -1.1893 3.9054 3.9054 6.0848 6.0848 6.1673 6.1673 8.5352 8.5352 10.4092 10.4092 10.4790 10.4790 10.7195 10.7195 11.7394 11.7394 k = 0.1410 0.2443-0.0000 ( 2500 PWs) bands (ev): -18.8476 -18.8476 -5.5530 -5.5530 -3.7478 -3.7478 -3.4271 -3.4271 -1.2535 -1.2535 4.0306 4.0306 6.1525 6.1525 6.2080 6.2080 8.5099 8.5099 10.4182 10.4182 10.5376 10.5376 10.6931 10.6931 11.7007 11.7007 k = 0.1346 0.2332-0.0000 ( 2504 PWs) bands (ev): -18.8511 -18.8511 -5.5437 -5.5437 -3.7347 -3.7347 -3.4135 -3.4135 -1.3156 -1.3156 4.1567 4.1567 6.1904 6.1904 6.2780 6.2780 8.4776 8.4776 10.4245 10.4245 10.5480 10.5480 10.7305 10.7305 11.6631 11.6631 k = 0.1282 0.2221-0.0000 ( 2502 PWs) bands (ev): -18.8546 -18.8546 -5.5347 -5.5347 -3.7217 -3.7217 -3.3994 -3.3994 -1.3758 -1.3758 4.2835 4.2835 6.2188 6.2188 6.3567 6.3567 8.4394 8.4394 10.4271 10.4271 10.5244 10.5244 10.8169 10.8169 11.6261 11.6261 k = 0.1218 0.2110-0.0000 ( 2500 PWs) bands (ev): -18.8581 -18.8581 -5.5260 -5.5260 -3.7088 -3.7088 -3.3847 -3.3847 -1.4339 -1.4339 4.4105 4.4105 6.2466 6.2466 6.4348 6.4348 8.3966 8.3966 10.4250 10.4250 10.4974 10.4974 10.9208 10.9208 11.5890 11.5890 k = 0.1154 0.1999-0.0000 ( 2504 PWs) bands (ev): -18.8615 -18.8615 -5.5177 -5.5177 -3.6963 -3.6963 -3.3694 -3.3694 -1.4899 -1.4899 4.5373 4.5373 6.2755 6.2755 6.5104 6.5104 8.3502 8.3502 10.4172 10.4172 10.4754 10.4754 11.0329 11.0329 11.5510 11.5510 k = 0.1090 0.1887-0.0000 ( 2512 PWs) bands (ev): -18.8648 -18.8648 -5.5096 -5.5096 -3.6842 -3.6842 -3.3536 -3.3536 -1.5437 -1.5437 4.6635 4.6635 6.3061 6.3061 6.5826 6.5826 8.3010 8.3010 10.4030 10.4030 10.4604 10.4604 11.1502 11.1502 11.5115 11.5115 k = 0.1026 0.1776-0.0000 ( 2512 PWs) bands (ev): -18.8680 -18.8680 -5.5020 -5.5020 -3.6726 -3.6726 -3.3371 -3.3371 -1.5954 -1.5954 4.7885 4.7885 6.3388 6.3388 6.6510 6.6510 8.2500 8.2500 10.3813 10.3813 10.4531 10.4531 11.2708 11.2708 11.4697 11.4697 k = 0.0962 0.1665-0.0000 ( 2512 PWs) bands (ev): -18.8711 -18.8711 -5.4948 -5.4948 -3.6615 -3.6615 -3.3202 -3.3202 -1.6449 -1.6449 4.9115 4.9115 6.3740 6.3740 6.7152 6.7152 8.1980 8.1980 10.3508 10.3508 10.4541 10.4541 11.3928 11.3928 11.4259 11.4259 k = 0.0897 0.1554-0.0000 ( 2520 PWs) bands (ev): -18.8740 -18.8740 -5.4881 -5.4881 -3.6511 -3.6511 -3.3028 -3.3028 -1.6921 -1.6921 5.0315 5.0315 6.4121 6.4121 6.7749 6.7749 8.1457 8.1457 10.3100 10.3100 10.4637 10.4637 11.3780 11.3780 11.5170 11.5170 k = 0.0833 0.1443-0.0000 ( 2520 PWs) bands (ev): -18.8769 -18.8769 -5.4818 -5.4818 -3.6414 -3.6414 -3.2852 -3.2852 -1.7369 -1.7369 5.1477 5.1477 6.4536 6.4536 6.8301 6.8301 8.0938 8.0938 10.2584 10.2584 10.4817 10.4817 11.3294 11.3294 11.6397 11.6397 k = 0.0769 0.1332-0.0000 ( 2516 PWs) bands (ev): -18.8795 -18.8795 -5.4759 -5.4759 -3.6323 -3.6323 -3.2673 -3.2673 -1.7793 -1.7793 5.2588 5.2588 6.4991 6.4991 6.8805 6.8805 8.0430 8.0430 10.1953 10.1953 10.5076 10.5076 11.2806 11.2806 11.7603 11.7603 k = 0.0705 0.1221-0.0000 ( 2522 PWs) bands (ev): -18.8820 -18.8820 -5.4706 -5.4706 -3.6241 -3.6241 -3.2495 -3.2495 -1.8192 -1.8192 5.3635 5.3635 6.5491 6.5491 6.9261 6.9261 7.9940 7.9940 10.1211 10.1211 10.5408 10.5408 11.2330 11.2330 11.8770 11.8770 k = 0.0641 0.1110-0.0000 ( 2526 PWs) bands (ev): -18.8843 -18.8843 -5.4657 -5.4657 -3.6165 -3.6165 -3.2319 -3.2319 -1.8565 -1.8565 5.4606 5.4606 6.6041 6.6041 6.9670 6.9670 7.9472 7.9472 10.0368 10.0368 10.5804 10.5804 11.1884 11.1884 11.9872 11.9872 k = 0.0577 0.0999-0.0000 ( 2518 PWs) bands (ev): -18.8865 -18.8865 -5.4613 -5.4613 -3.6098 -3.6098 -3.2148 -3.2148 -1.8910 -1.8910 5.5488 5.5488 6.6642 6.6642 7.0032 7.0032 7.9033 7.9033 9.9440 9.9440 10.6255 10.6255 11.1478 11.1478 12.0858 12.0858 k = 0.0513 0.0888-0.0000 ( 2514 PWs) bands (ev): -18.8884 -18.8884 -5.4574 -5.4574 -3.6038 -3.6038 -3.1983 -3.1983 -1.9226 -1.9226 5.6273 5.6273 6.7291 6.7291 7.0349 7.0349 7.8627 7.8627 9.8453 9.8453 10.6748 10.6748 11.1120 11.1120 12.1497 12.1497 k = 0.0449 0.0777-0.0000 ( 2510 PWs) bands (ev): -18.8901 -18.8901 -5.4539 -5.4539 -3.5985 -3.5985 -3.1829 -3.1829 -1.9510 -1.9510 5.6954 5.6954 6.7978 6.7978 7.0623 7.0623 7.8259 7.8259 9.7437 9.7437 10.7266 10.7266 11.0812 11.0812 12.1746 12.1746 k = 0.0385 0.0666-0.0000 ( 2508 PWs) bands (ev): -18.8917 -18.8917 -5.4509 -5.4509 -3.5940 -3.5940 -3.1687 -3.1687 -1.9763 -1.9763 5.7530 5.7530 6.8684 6.8684 7.0856 7.0856 7.7932 7.7932 9.6426 9.6426 10.7791 10.7791 11.0555 11.0555 12.1920 12.1920 k = 0.0321 0.0555-0.0000 ( 2507 PWs) bands (ev): -18.8930 -18.8930 -5.4484 -5.4484 -3.5903 -3.5903 -3.1561 -3.1561 -1.9981 -1.9981 5.8003 5.8003 6.9382 6.9382 7.1049 7.1049 7.7650 7.7650 9.5459 9.5459 10.8301 10.8301 11.0349 11.0349 12.2054 12.2054 k = 0.0256 0.0444-0.0000 ( 2503 PWs) bands (ev): -18.8940 -18.8940 -5.4464 -5.4464 -3.5872 -3.5872 -3.1453 -3.1453 -2.0162 -2.0162 5.8379 5.8379 7.0038 7.0038 7.1205 7.1205 7.7416 7.7416 9.4577 9.4577 10.8766 10.8766 11.0194 11.0194 12.2146 12.2146 k = 0.0192 0.0333-0.0000 ( 2495 PWs) bands (ev): -18.8949 -18.8949 -5.4448 -5.4448 -3.5848 -3.5848 -3.1366 -3.1366 -2.0306 -2.0306 5.8663 5.8663 7.0609 7.0609 7.1329 7.1329 7.7232 7.7232 9.3824 9.3824 10.9149 10.9149 11.0099 11.0099 12.2188 12.2188 k = 0.0128 0.0222-0.0000 ( 2501 PWs) bands (ev): -18.8955 -18.8955 -5.4437 -5.4437 -3.5831 -3.5831 -3.1302 -3.1302 -2.0410 -2.0410 5.8861 5.8861 7.1047 7.1047 7.1427 7.1427 7.7099 7.7099 9.3245 9.3245 10.9409 10.9409 11.0074 11.0074 12.2189 12.2189 k = 0.0064 0.0111-0.0000 ( 2497 PWs) bands (ev): -18.8958 -18.8958 -5.4430 -5.4430 -3.5821 -3.5821 -3.1263 -3.1263 -2.0473 -2.0473 5.8978 5.8978 7.1298 7.1298 7.1516 7.1516 7.7019 7.7019 9.2879 9.2879 10.9530 10.9530 11.0109 11.0109 12.2169 12.2169 k = 0.0000 0.0000 0.0000 ( 2493 PWs) bands (ev): -18.8959 -18.8959 -5.4428 -5.4428 -3.5818 -3.5818 -3.1250 -3.1250 -2.0494 -2.0494 5.9017 5.9017 7.1364 7.1364 7.1567 7.1567 7.6992 7.6992 9.2753 9.2753 10.9559 10.9559 11.0134 11.0134 12.2159 12.2159 k = 0.0000 0.0000 0.0000 ( 2493 PWs) bands (ev): -18.8959 -18.8959 -5.4428 -5.4428 -3.5818 -3.5818 -3.1250 -3.1250 -2.0494 -2.0494 5.9017 5.9017 7.1364 7.1364 7.1567 7.1567 7.6992 7.6992 9.2753 9.2753 10.9559 10.9559 11.0134 11.0134 12.2159 12.2159 k = 0.0000 0.0000 0.0127 ( 2493 PWs) bands (ev): -18.8959 -18.8959 -5.4432 -5.4432 -3.5834 -3.5834 -3.1250 -3.1250 -2.0460 -2.0460 5.8940 5.8940 7.1369 7.1369 7.1572 7.1572 7.7066 7.7066 9.2758 9.2758 10.9496 10.9496 11.0068 11.0068 12.2135 12.2135 k = 0.0000 0.0000 0.0253 ( 2481 PWs) bands (ev): -18.8959 -18.8959 -5.4445 -5.4445 -3.5881 -3.5881 -3.1249 -3.1249 -2.0360 -2.0360 5.8715 5.8715 7.1385 7.1385 7.1589 7.1589 7.7285 7.7285 9.2772 9.2772 10.9311 10.9311 10.9874 10.9874 12.2060 12.2061 k = 0.0000 0.0000 0.0380 ( 2493 PWs) bands (ev): -18.8959 -18.8959 -5.4466 -5.4466 -3.5958 -3.5958 -3.1248 -3.1248 -2.0196 -2.0196 5.8352 5.8352 7.1412 7.1412 7.1617 7.1617 7.7638 7.7638 9.2796 9.2796 10.9016 10.9016 10.9564 10.9564 12.1925 12.1925 k = 0.0000 0.0000 0.0506 ( 2493 PWs) bands (ev): -18.8958 -18.8958 -5.4494 -5.4494 -3.6062 -3.6062 -3.1246 -3.1246 -1.9971 -1.9971 5.7868 5.7868 7.1449 7.1449 7.1655 7.1655 7.8109 7.8109 9.2829 9.2829 10.8626 10.8626 10.9156 10.9156 12.1721 12.1721 k = 0.0000 0.0000 0.0633 ( 2493 PWs) bands (ev): -18.8957 -18.8957 -5.4531 -5.4531 -3.6190 -3.6190 -3.1244 -3.1244 -1.9689 -1.9689 5.7280 5.7280 7.1497 7.1497 7.1704 7.1704 7.8681 7.8681 9.2872 9.2872 10.8160 10.8160 10.8669 10.8669 12.1441 12.1441 k = 0.0000 0.0000 0.0759 ( 2493 PWs) bands (ev): -18.8956 -18.8956 -5.4575 -5.4575 -3.6338 -3.6338 -3.1242 -3.1242 -1.9355 -1.9355 5.6609 5.6609 7.1554 7.1554 7.1764 7.1764 7.9336 7.9336 9.2924 9.2924 10.7634 10.7634 10.8122 10.8122 12.1090 12.1090 k = 0.0000 0.0000 0.0886 ( 2475 PWs) bands (ev): -18.8955 -18.8955 -5.4626 -5.4626 -3.6502 -3.6502 -3.1239 -3.1239 -1.8975 -1.8975 5.5870 5.5870 7.1621 7.1621 7.1833 7.1833 8.0059 8.0059 9.2987 9.2987 10.7066 10.7066 10.7531 10.7531 12.0674 12.0674 k = 0.0000 0.0000 0.1012 ( 2475 PWs) bands (ev): -18.8954 -18.8954 -5.4683 -5.4683 -3.6677 -3.6677 -3.1236 -3.1236 -1.8555 -1.8555 5.5080 5.5080 7.1696 7.1696 7.1911 7.1911 8.0835 8.0835 9.3060 9.3060 10.6469 10.6469 10.6911 10.6911 12.0203 12.0203 k = 0.0000 0.0000 0.1139 ( 2475 PWs) bands (ev): -18.8953 -18.8953 -5.4746 -5.4746 -3.6861 -3.6861 -3.1233 -3.1233 -1.8099 -1.8099 5.4252 5.4252 7.1780 7.1780 7.1998 7.1998 8.1653 8.1653 9.3144 9.3144 10.5855 10.5855 10.6274 10.6274 11.9690 11.9690 k = 0.0000 0.0000 0.1265 ( 2487 PWs) bands (ev): -18.8951 -18.8951 -5.4814 -5.4814 -3.7050 -3.7050 -3.1229 -3.1229 -1.7614 -1.7614 5.3397 5.3397 7.1872 7.1872 7.2093 7.2093 8.2503 8.2503 9.3238 9.3238 10.5233 10.5233 10.5631 10.5631 11.9146 11.9146 k = 0.0000 0.0000 0.1392 ( 2487 PWs) bands (ev): -18.8949 -18.8949 -5.4887 -5.4887 -3.7240 -3.7240 -3.1225 -3.1225 -1.7106 -1.7106 5.2526 5.2526 7.1970 7.1970 7.2195 7.2195 8.3376 8.3376 9.3346 9.3346 10.4612 10.4612 10.4988 10.4988 11.8581 11.8581 k = 0.0000 0.0000 0.1519 ( 2481 PWs) bands (ev): -18.8948 -18.8948 -5.4963 -5.4963 -3.7429 -3.7429 -3.1221 -3.1221 -1.6579 -1.6579 5.1647 5.1647 7.2075 7.2075 7.2304 7.2304 8.4264 8.4264 9.3466 9.3466 10.3997 10.3997 10.4352 10.4352 11.8005 11.8005 k = 0.0000 0.0000 0.1645 ( 2481 PWs) bands (ev): -18.8946 -18.8946 -5.5041 -5.5041 -3.7615 -3.7615 -3.1217 -3.1217 -1.6039 -1.6039 5.0768 5.0768 7.2185 7.2185 7.2418 7.2418 8.5161 8.5161 9.3603 9.3603 10.3395 10.3395 10.3730 10.3730 11.7426 11.7426 k = 0.0000 0.0000 0.1772 ( 2493 PWs) bands (ev): -18.8944 -18.8944 -5.5122 -5.5122 -3.7795 -3.7795 -3.1212 -3.1212 -1.5491 -1.5491 4.9897 4.9897 7.2299 7.2299 7.2536 7.2536 8.6058 8.6058 9.3757 9.3757 10.2810 10.2810 10.3125 10.3125 11.6852 11.6852 k = 0.0000 0.0000 0.1898 ( 2475 PWs) bands (ev): -18.8943 -18.8943 -5.5203 -5.5203 -3.7969 -3.7969 -3.1208 -3.1208 -1.4941 -1.4941 4.9039 4.9039 7.2416 7.2416 7.2658 7.2658 8.6948 8.6948 9.3935 9.3935 10.2245 10.2245 10.2540 10.2540 11.6288 11.6288 k = 0.0000 0.0000 0.2025 ( 2475 PWs) bands (ev): -18.8941 -18.8941 -5.5285 -5.5285 -3.8134 -3.8134 -3.1203 -3.1203 -1.4394 -1.4394 4.8202 4.8202 7.2534 7.2534 7.2782 7.2782 8.7820 8.7820 9.4142 9.4142 10.1704 10.1704 10.1980 10.1980 11.5740 11.5740 k = 0.0000 0.0000 0.2151 ( 2481 PWs) bands (ev): -18.8939 -18.8939 -5.5366 -5.5366 -3.8290 -3.8290 -3.1199 -3.1199 -1.3854 -1.3854 4.7390 4.7390 7.2654 7.2654 7.2906 7.2906 8.8662 8.8662 9.4387 9.4387 10.1189 10.1189 10.1447 10.1447 11.5214 11.5214 k = 0.0000 0.0000 0.2278 ( 2481 PWs) bands (ev): -18.8938 -18.8938 -5.5445 -5.5445 -3.8437 -3.8437 -3.1195 -3.1195 -1.3326 -1.3326 4.6609 4.6609 7.2772 7.2772 7.3030 7.3030 8.9458 8.9458 9.4684 9.4684 10.0704 10.0704 10.0944 10.0944 11.4711 11.4712 k = 0.0000 0.0000 0.2404 ( 2475 PWs) bands (ev): -18.8936 -18.8936 -5.5521 -5.5521 -3.8572 -3.8572 -3.1191 -3.1191 -1.2817 -1.2817 4.5866 4.5866 7.2889 7.2889 7.3152 7.3152 9.0188 9.0188 9.5047 9.5047 10.0250 10.0250 10.0472 10.0472 11.4238 11.4238 k = 0.0000 0.0000 0.2531 ( 2475 PWs) bands (ev): -18.8934 -18.8934 -5.5594 -5.5594 -3.8697 -3.8697 -3.1187 -3.1187 -1.2330 -1.2330 4.5165 4.5165 7.3002 7.3002 7.3270 7.3270 9.0834 9.0834 9.5491 9.5491 9.9830 9.9830 10.0034 10.0034 11.3796 11.3796 k = 0.0000 0.0000 0.2658 ( 2475 PWs) bands (ev): -18.8933 -18.8933 -5.5663 -5.5663 -3.8810 -3.8810 -3.1183 -3.1183 -1.1870 -1.1870 4.4511 4.4511 7.3110 7.3110 7.3383 7.3383 9.1380 9.1380 9.6025 9.6025 9.9447 9.9447 9.9631 9.9631 11.3388 11.3388 k = 0.0000 0.0000 0.2784 ( 2476 PWs) bands (ev): -18.8932 -18.8932 -5.5726 -5.5726 -3.8911 -3.8911 -3.1180 -3.1180 -1.1443 -1.1443 4.3909 4.3909 7.3211 7.3211 7.3489 7.3489 9.1824 9.1824 9.6643 9.6643 9.9106 9.9106 9.9266 9.9266 11.3018 11.3018 k = 0.0000 0.0000 0.2911 ( 2476 PWs) bands (ev): -18.8930 -18.8930 -5.5784 -5.5784 -3.9001 -3.9001 -3.1177 -3.1177 -1.1053 -1.1053 4.3365 4.3365 7.3305 7.3305 7.3587 7.3587 9.2174 9.2174 9.7319 9.7319 9.8819 9.8819 9.8939 9.8939 11.2686 11.2686 k = 0.0000 0.0000 0.3037 ( 2482 PWs) bands (ev): -18.8929 -18.8929 -5.5836 -5.5836 -3.9078 -3.9078 -3.1174 -3.1174 -1.0705 -1.0705 4.2883 4.2883 7.3389 7.3389 7.3676 7.3676 9.2445 9.2445 9.7953 9.7953 9.8653 9.8653 9.8663 9.8663 11.2394 11.2395 k = 0.0000 0.0000 0.3164 ( 2482 PWs) bands (ev): -18.8928 -18.8928 -5.5880 -5.5880 -3.9144 -3.9144 -3.1171 -3.1171 -1.0402 -1.0402 4.2467 4.2467 7.3463 7.3463 7.3753 7.3753 9.2651 9.2651 9.8115 9.8115 9.8409 9.8409 9.9038 9.9038 11.1772 11.1772 k = 0.0000 0.0000 0.3290 ( 2464 PWs) bands (ev): -18.8927 -18.8927 -5.5918 -5.5918 -3.9198 -3.9198 -3.1169 -3.1169 -1.0149 -1.0149 4.2121 4.2121 7.3526 7.3526 7.3819 7.3819 9.2806 9.2806 9.7985 9.7985 9.8207 9.8207 9.9733 9.9733 11.0939 11.0939 k = 0.0000 0.0000 0.3417 ( 2458 PWs) bands (ev): -18.8927 -18.8927 -5.5947 -5.5947 -3.9240 -3.9240 -3.1168 -3.1168 -0.9949 -0.9949 4.1848 4.1848 7.3575 7.3575 7.3871 7.3871 9.2919 9.2919 9.7851 9.7851 9.8049 9.8049 10.0417 10.0417 11.0184 11.0184 k = 0.0000 0.0000 0.3543 ( 2452 PWs) bands (ev): -18.8926 -18.8926 -5.5968 -5.5968 -3.9270 -3.9270 -3.1167 -3.1167 -0.9803 -0.9803 4.1651 4.1651 7.3611 7.3611 7.3908 7.3908 9.2996 9.2996 9.7750 9.7750 9.7935 9.7935 10.1000 10.1000 10.9560 10.9560 k = 0.0000 0.0000 0.3670 ( 2458 PWs) bands (ev): -18.8926 -18.8926 -5.5981 -5.5981 -3.9288 -3.9288 -3.1166 -3.1166 -0.9715 -0.9715 4.1532 4.1532 7.3633 7.3633 7.3931 7.3931 9.3040 9.3040 9.7688 9.7688 9.7867 9.7867 10.1402 10.1402 10.9136 10.9136 k = 0.0000 0.0000 0.3796 ( 2458 PWs) bands (ev): -18.8926 -18.8926 -5.5985 -5.5985 -3.9294 -3.9294 -3.1166 -3.1166 -0.9686 -0.9686 4.1492 4.1492 7.3640 7.3640 7.3939 7.3939 9.3055 9.3055 9.7667 9.7667 9.7844 9.7844 10.1547 10.1547 10.8983 10.8983 k = 0.0000 0.0000 0.3796 ( 2458 PWs) bands (ev): -18.8926 -18.8926 -5.5985 -5.5985 -3.9294 -3.9294 -3.1166 -3.1166 -0.9686 -0.9686 4.1492 4.1492 7.3640 7.3640 7.3939 7.3939 9.3055 9.3055 9.7667 9.7667 9.7844 9.7844 10.1547 10.1547 10.8983 10.8983 k = 0.0111 0.0064 0.3796 ( 2462 PWs) bands (ev): -18.8925 -18.8925 -5.5985 -5.5985 -3.9294 -3.9294 -3.1175 -3.1175 -0.9682 -0.9682 4.1512 4.1512 7.3513 7.3513 7.3841 7.3841 9.3210 9.3210 9.7661 9.7661 9.7863 9.7863 10.1570 10.1570 10.8879 10.8879 k = 0.0222 0.0128 0.3796 ( 2474 PWs) bands (ev): -18.8921 -18.8921 -5.5983 -5.5983 -3.9296 -3.9296 -3.1203 -3.1203 -0.9669 -0.9669 4.1569 4.1569 7.3039 7.3039 7.3660 7.3660 9.3638 9.3638 9.7571 9.7571 9.8003 9.8003 10.1638 10.1638 10.8623 10.8623 k = 0.0333 0.0192 0.3796 ( 2482 PWs) bands (ev): -18.8915 -18.8915 -5.5981 -5.5981 -3.9299 -3.9299 -3.1249 -3.1249 -0.9648 -0.9648 4.1664 4.1664 7.2233 7.2233 7.3439 7.3439 9.4224 9.4224 9.7448 9.7448 9.8279 9.8279 10.1751 10.1751 10.8312 10.8312 k = 0.0444 0.0257 0.3796 ( 2488 PWs) bands (ev): -18.8907 -18.8907 -5.5978 -5.5978 -3.9303 -3.9303 -3.1312 -3.1312 -0.9618 -0.9618 4.1794 4.1794 7.1185 7.1185 7.3159 7.3159 9.4738 9.4738 9.7477 9.7477 9.8666 9.8666 10.1909 10.1909 10.8013 10.8013 k = 0.0556 0.0321 0.3796 ( 2488 PWs) bands (ev): -18.8896 -18.8896 -5.5975 -5.5975 -3.9309 -3.9309 -3.1393 -3.1393 -0.9580 -0.9580 4.1959 4.1959 6.9965 6.9965 7.2818 7.2818 9.4872 9.4872 9.7904 9.7904 9.9152 9.9152 10.2109 10.2109 10.7774 10.7774 k = 0.0667 0.0385 0.3796 ( 2484 PWs) bands (ev): -18.8884 -18.8884 -5.5971 -5.5971 -3.9315 -3.9315 -3.1490 -3.1490 -0.9533 -0.9533 4.2154 4.2154 6.8626 6.8626 7.2422 7.2422 9.4591 9.4591 9.8694 9.8694 9.9727 9.9727 10.2345 10.2345 10.7645 10.7645 k = 0.0778 0.0449 0.3796 ( 2480 PWs) bands (ev): -18.8869 -18.8869 -5.5968 -5.5968 -3.9322 -3.9322 -3.1601 -3.1601 -0.9477 -0.9477 4.2378 4.2378 6.7209 6.7209 7.1980 7.1980 9.4076 9.4076 9.9586 9.9586 10.0384 10.0384 10.2606 10.2606 10.7697 10.7697 k = 0.0889 0.0513 0.3796 ( 2490 PWs) bands (ev): -18.8852 -18.8852 -5.5965 -5.5965 -3.9329 -3.9329 -3.1727 -3.1727 -0.9412 -0.9412 4.2624 4.2624 6.5745 6.5745 7.1499 7.1499 9.3443 9.3443 10.0377 10.0377 10.1115 10.1115 10.2880 10.2880 10.8016 10.8016 k = 0.1000 0.0577 0.3796 ( 2494 PWs) bands (ev): -18.8832 -18.8832 -5.5962 -5.5962 -3.9337 -3.9337 -3.1865 -3.1865 -0.9337 -0.9337 4.2887 4.2887 6.4259 6.4259 7.0987 7.0987 9.2741 9.2741 10.0942 10.0942 10.1902 10.1902 10.3176 10.3176 10.8664 10.8664 k = 0.1111 0.0642 0.3796 ( 2496 PWs) bands (ev): -18.8811 -18.8811 -5.5961 -5.5961 -3.9345 -3.9345 -3.2015 -3.2015 -0.9253 -0.9253 4.3158 4.3158 6.2773 6.2773 7.0450 7.0450 9.1999 9.1999 10.1223 10.1223 10.2726 10.2726 10.3536 10.3536 10.9634 10.9634 k = 0.1222 0.0706 0.3796 ( 2500 PWs) bands (ev): -18.8788 -18.8788 -5.5961 -5.5961 -3.9353 -3.9353 -3.2174 -3.2174 -0.9160 -0.9160 4.3427 4.3427 6.1308 6.1308 6.9895 6.9895 9.1230 9.1230 10.1242 10.1242 10.3554 10.3554 10.4011 10.4011 11.0857 11.0857 k = 0.1333 0.0770 0.3796 ( 2496 PWs) bands (ev): -18.8764 -18.8764 -5.5963 -5.5963 -3.9361 -3.9361 -3.2341 -3.2341 -0.9056 -0.9056 4.3679 4.3679 5.9885 5.9885 6.9328 6.9328 9.0446 9.0446 10.1077 10.1077 10.4267 10.4267 10.4702 10.4702 11.2244 11.2244 k = 0.1444 0.0834 0.3796 ( 2494 PWs) bands (ev): -18.8737 -18.8737 -5.5967 -5.5967 -3.9368 -3.9368 -3.2514 -3.2514 -0.8942 -0.8942 4.3893 4.3893 5.8531 5.8531 6.8754 6.8754 8.9653 8.9653 10.0803 10.0803 10.4854 10.4854 10.5595 10.5595 11.3720 11.3720 k = 0.1556 0.0898 0.3796 ( 2498 PWs) bands (ev): -18.8709 -18.8709 -5.5974 -5.5974 -3.9375 -3.9375 -3.2692 -3.2692 -0.8818 -0.8818 4.4041 4.4041 5.7277 5.7277 6.8176 6.8176 8.8858 8.8858 10.0466 10.0466 10.5432 10.5432 10.6559 10.6559 11.5225 11.5225 k = 0.1667 0.0962 0.3796 ( 2502 PWs) bands (ev): -18.8680 -18.8680 -5.5985 -5.5985 -3.9382 -3.9382 -3.2873 -3.2873 -0.8683 -0.8683 4.4087 4.4087 5.6161 5.6161 6.7598 6.7598 8.8065 8.8065 10.0095 10.0095 10.6025 10.6025 10.7557 10.7557 11.6703 11.6703 k = 0.1778 0.1026 0.3796 ( 2506 PWs) bands (ev): -18.8650 -18.8650 -5.5998 -5.5998 -3.9388 -3.9388 -3.3055 -3.3055 -0.8538 -0.8538 4.3987 4.3987 5.5230 5.5230 6.7024 6.7024 8.7277 8.7277 9.9709 9.9709 10.6636 10.6636 10.8578 10.8578 11.8097 11.8097 k = 0.1889 0.1091 0.3796 ( 2502 PWs) bands (ev): -18.8618 -18.8618 -5.6015 -5.6015 -3.9393 -3.9393 -3.3237 -3.3237 -0.8381 -0.8381 4.3698 4.3698 5.4527 5.4527 6.6456 6.6456 8.6496 8.6496 9.9319 9.9319 10.7262 10.7262 10.9617 10.9617 11.9343 11.9343 k = 0.2000 0.1155 0.3796 ( 2506 PWs) bands (ev): -18.8586 -18.8586 -5.6037 -5.6037 -3.9398 -3.9398 -3.3417 -3.3417 -0.8213 -0.8213 4.3195 4.3195 5.4078 5.4078 6.5897 6.5897 8.5725 8.5725 9.8932 9.8932 10.7900 10.7900 11.0669 11.0669 12.0382 12.0382 k = 0.2111 0.1219 0.3796 ( 2506 PWs) bands (ev): -18.8552 -18.8552 -5.6062 -5.6062 -3.9403 -3.9403 -3.3593 -3.3593 -0.8034 -0.8034 4.2480 4.2480 5.3881 5.3881 6.5348 6.5348 8.4966 8.4966 9.8555 9.8555 10.8543 10.8543 11.1733 11.1733 12.1169 12.1170 k = 0.2222 0.1283 0.3796 ( 2510 PWs) bands (ev): -18.8518 -18.8518 -5.6092 -5.6092 -3.9407 -3.9407 -3.3763 -3.3763 -0.7843 -0.7843 4.1583 4.1583 5.3905 5.3905 6.4811 6.4811 8.4220 8.4220 9.8192 9.8192 10.9184 10.9184 11.2806 11.2806 12.1691 12.1691 k = 0.2333 0.1347 0.3796 ( 2514 PWs) bands (ev): -18.8484 -18.8484 -5.6126 -5.6126 -3.9412 -3.9412 -3.3927 -3.3927 -0.7640 -0.7640 4.0549 4.0549 5.4109 5.4109 6.4287 6.4287 8.3488 8.3488 9.7845 9.7845 10.9815 10.9815 11.3885 11.3885 12.1963 12.1963 k = 0.2444 0.1411 0.3796 ( 2514 PWs) bands (ev): -18.8449 -18.8449 -5.6164 -5.6164 -3.9418 -3.9418 -3.4082 -3.4082 -0.7426 -0.7426 3.9419 3.9419 5.4448 5.4448 6.3779 6.3779 8.2772 8.2772 9.7517 9.7517 11.0428 11.0428 11.4970 11.4970 12.2024 12.2024 k = 0.2556 0.1475 0.3796 ( 2514 PWs) bands (ev): -18.8415 -18.8415 -5.6206 -5.6206 -3.9424 -3.9424 -3.4229 -3.4229 -0.7200 -0.7200 3.8228 3.8228 5.4889 5.4889 6.3287 6.3287 8.2072 8.2072 9.7209 9.7209 11.1013 11.1013 11.6058 11.6058 12.1914 12.1914 k = 0.2667 0.1540 0.3796 ( 2510 PWs) bands (ev): -18.8380 -18.8380 -5.6253 -5.6253 -3.9431 -3.9431 -3.4364 -3.4364 -0.6962 -0.6962 3.7002 3.7002 5.5404 5.5404 6.2813 6.2813 8.1389 8.1389 9.6922 9.6922 11.1557 11.1557 11.7146 11.7146 12.1667 12.1667 k = 0.2778 0.1604 0.3796 ( 2514 PWs) bands (ev): -18.8345 -18.8345 -5.6303 -5.6303 -3.9441 -3.9441 -3.4489 -3.4489 -0.6713 -0.6713 3.5760 3.5760 5.5975 5.5975 6.2356 6.2356 8.0723 8.0723 9.6657 9.6657 11.2051 11.2051 11.8231 11.8231 12.1317 12.1317 k = 0.2889 0.1668 0.3796 ( 2514 PWs) bands (ev): -18.8311 -18.8311 -5.6356 -5.6356 -3.9452 -3.9452 -3.4602 -3.4602 -0.6452 -0.6452 3.4517 3.4517 5.6587 5.6587 6.1918 6.1918 8.0074 8.0074 9.6415 9.6415 11.2484 11.2484 11.9294 11.9294 12.0902 12.0902 k = 0.3000 0.1732 0.3796 ( 2518 PWs) bands (ev): -18.8277 -18.8277 -5.6412 -5.6412 -3.9465 -3.9465 -3.4702 -3.4702 -0.6181 -0.6181 3.3283 3.3283 5.7229 5.7229 6.1499 6.1499 7.9443 7.9443 9.6194 9.6194 11.2847 11.2847 12.0071 12.0071 12.0706 12.0706 k = 0.3111 0.1796 0.3796 ( 2514 PWs) bands (ev): -18.8244 -18.8244 -5.6471 -5.6471 -3.9481 -3.9481 -3.4790 -3.4790 -0.5900 -0.5900 3.2067 3.2067 5.7893 5.7893 6.1101 6.1101 7.8829 7.8829 9.5996 9.5996 11.3133 11.3133 11.9714 11.9714 12.1591 12.1591 k = 0.3222 0.1860 0.3796 ( 2510 PWs) bands (ev): -18.8212 -18.8212 -5.6531 -5.6531 -3.9499 -3.9499 -3.4865 -3.4865 -0.5610 -0.5610 3.0875 3.0875 5.8572 5.8572 6.0723 6.0723 7.8233 7.8233 9.5819 9.5819 11.3339 11.3339 11.9145 11.9145 12.2648 12.2648 k = 0.3333 0.1925 0.3796 ( 2514 PWs) bands (ev): -18.8181 -18.8181 -5.6592 -5.6592 -3.9520 -3.9520 -3.4929 -3.4929 -0.5312 -0.5312 2.9714 2.9714 5.9261 5.9261 6.0367 6.0367 7.7653 7.7653 9.5664 9.5664 11.3463 11.3463 11.8538 11.8538 12.3711 12.3711 k = 0.3444 0.1989 0.3796 ( 2508 PWs) bands (ev): -18.8151 -18.8151 -5.6654 -5.6654 -3.9542 -3.9542 -3.4981 -3.4981 -0.5007 -0.5007 2.8588 2.8588 5.9938 5.9938 6.0049 6.0049 7.7091 7.7091 9.5528 9.5528 11.3510 11.3510 11.7918 11.7918 12.4768 12.4768 k = 0.3556 0.2053 0.3796 ( 2508 PWs) bands (ev): -18.8123 -18.8123 -5.6715 -5.6715 -3.9567 -3.9567 -3.5022 -3.5022 -0.4697 -0.4697 2.7503 2.7503 5.9715 5.9715 6.0653 6.0653 7.6544 7.6544 9.5411 9.5411 11.3485 11.3485 11.7298 11.7298 12.5812 12.5812 k = 0.3667 0.2117 0.3796 ( 2512 PWs) bands (ev): -18.8096 -18.8096 -5.6775 -5.6775 -3.9593 -3.9593 -3.5053 -3.5053 -0.4385 -0.4385 2.6463 2.6463 5.9425 5.9425 6.1343 6.1343 7.6012 7.6012 9.5312 9.5312 11.3397 11.3397 11.6691 11.6691 12.6839 12.6839 k = 0.3778 0.2181 0.3796 ( 2508 PWs) bands (ev): -18.8071 -18.8071 -5.6834 -5.6834 -3.9620 -3.9620 -3.5076 -3.5076 -0.4072 -0.4072 2.5474 2.5474 5.9156 5.9156 6.2027 6.2027 7.5495 7.5495 9.5230 9.5230 11.3254 11.3254 11.6107 11.6107 12.7844 12.7844 k = 0.3889 0.2245 0.3796 ( 2504 PWs) bands (ev): -18.8047 -18.8047 -5.6890 -5.6890 -3.9647 -3.9647 -3.5091 -3.5091 -0.3763 -0.3763 2.4541 2.4541 5.8910 5.8910 6.2701 6.2701 7.4992 7.4992 9.5162 9.5162 11.3066 11.3066 11.5557 11.5557 12.8824 12.8824 k = 0.4000 0.2309 0.3796 ( 2510 PWs) bands (ev): -18.8025 -18.8025 -5.6943 -5.6943 -3.9674 -3.9674 -3.5100 -3.5100 -0.3459 -0.3459 2.3668 2.3668 5.8686 5.8686 6.3360 6.3360 7.4503 7.4503 9.5108 9.5108 11.2843 11.2843 11.5051 11.5051 12.9774 12.9774 k = 0.4111 0.2374 0.3796 ( 2510 PWs) bands (ev): -18.8005 -18.8005 -5.6993 -5.6993 -3.9700 -3.9700 -3.5104 -3.5104 -0.3167 -0.3167 2.2862 2.2862 5.8486 5.8486 6.4002 6.4002 7.4027 7.4027 9.5066 9.5066 11.2595 11.2595 11.4595 11.4595 13.0689 13.0689 k = 0.4222 0.2438 0.3796 ( 2506 PWs) bands (ev): -18.7988 -18.7988 -5.7038 -5.7038 -3.9725 -3.9725 -3.5105 -3.5105 -0.2890 -0.2890 2.2129 2.2129 5.8309 5.8309 6.4620 6.4620 7.3566 7.3566 9.5034 9.5034 11.2333 11.2333 11.4196 11.4196 13.1563 13.1563 k = 0.4333 0.2502 0.3796 ( 2518 PWs) bands (ev): -18.7972 -18.7972 -5.7078 -5.7078 -3.9747 -3.9747 -3.5102 -3.5102 -0.2634 -0.2634 2.1475 2.1475 5.8155 5.8155 6.5210 6.5210 7.3121 7.3121 9.5010 9.5010 11.2070 11.2070 11.3856 11.3856 13.2389 13.2389 k = 0.4444 0.2566 0.3796 ( 2518 PWs) bands (ev): -18.7959 -18.7959 -5.7113 -5.7113 -3.9767 -3.9767 -3.5099 -3.5099 -0.2403 -0.2403 2.0906 2.0906 5.8025 5.8025 6.5764 6.5764 7.2695 7.2695 9.4994 9.4994 11.1820 11.1820 11.3573 11.3573 13.3158 13.3158 k = 0.4556 0.2630 0.3796 ( 2522 PWs) bands (ev): -18.7948 -18.7948 -5.7142 -5.7142 -3.9784 -3.9784 -3.5094 -3.5094 -0.2205 -0.2205 2.0430 2.0430 5.7918 5.7918 6.6271 6.6271 7.2298 7.2298 9.4982 9.4982 11.1596 11.1596 11.3345 11.3345 13.3859 13.3859 k = 0.4667 0.2694 0.3796 ( 2524 PWs) bands (ev): -18.7939 -18.7939 -5.7165 -5.7165 -3.9797 -3.9797 -3.5090 -3.5090 -0.2044 -0.2044 2.0052 2.0052 5.7835 5.7835 6.6716 6.6716 7.1942 7.1942 9.4975 9.4975 11.1410 11.1410 11.3171 11.3171 13.4471 13.4471 k = 0.4778 0.2758 0.3796 ( 2524 PWs) bands (ev): -18.7933 -18.7933 -5.7182 -5.7182 -3.9807 -3.9807 -3.5087 -3.5087 -0.1925 -0.1925 1.9778 1.9778 5.7775 5.7775 6.7074 6.7074 7.1649 7.1649 9.4971 9.4971 11.1271 11.1271 11.3047 11.3047 13.4965 13.4965 k = 0.4889 0.2823 0.3796 ( 2524 PWs) bands (ev): -18.7929 -18.7929 -5.7192 -5.7192 -3.9813 -3.9813 -3.5085 -3.5085 -0.1851 -0.1851 1.9612 1.9612 5.7740 5.7740 6.7312 6.7312 7.1451 7.1451 9.4968 9.4968 11.1185 11.1185 11.2974 11.2974 13.5296 13.5296 k = 0.5000 0.2887 0.3796 ( 2524 PWs) bands (ev): -18.7928 -18.7928 -5.7196 -5.7196 -3.9815 -3.9815 -3.5084 -3.5084 -0.1827 -0.1827 1.9556 1.9556 5.7728 5.7728 6.7396 6.7396 7.1380 7.1380 9.4968 9.4968 11.1156 11.1156 11.2949 11.2949 13.5415 13.5415 k = 0.5000 0.2887 0.3796 ( 2524 PWs) bands (ev): -18.7928 -18.7928 -5.7196 -5.7196 -3.9815 -3.9815 -3.5084 -3.5084 -0.1827 -0.1827 1.9556 1.9556 5.7728 5.7728 6.7396 6.7396 7.1380 7.1380 9.4968 9.4968 11.1156 11.1156 11.2949 11.2949 13.5415 13.5415 k = 0.4936 0.2998 0.3796 ( 2524 PWs) bands (ev): -18.7928 -18.7928 -5.7195 -5.7195 -3.9812 -3.9812 -3.5092 -3.5092 -0.1812 -0.1812 1.9536 1.9536 5.7669 5.7669 6.7421 6.7421 7.1403 7.1403 9.5056 9.5056 11.1161 11.1161 11.2964 11.2964 13.5324 13.5324 k = 0.4872 0.3109 0.3796 ( 2528 PWs) bands (ev): -18.7927 -18.7927 -5.7194 -5.7194 -3.9804 -3.9804 -3.5115 -3.5115 -0.1769 -0.1769 1.9478 1.9478 5.7497 5.7497 6.7495 6.7495 7.1472 7.1472 9.5319 9.5319 11.1176 11.1176 11.3010 11.3010 13.5057 13.5057 k = 0.4808 0.3220 0.3796 ( 2532 PWs) bands (ev): -18.7925 -18.7925 -5.7192 -5.7192 -3.9789 -3.9789 -3.5154 -3.5154 -0.1698 -0.1698 1.9380 1.9380 5.7222 5.7222 6.7616 6.7616 7.1579 7.1579 9.5754 9.5754 11.1200 11.1200 11.3087 11.3087 13.4632 13.4632 k = 0.4744 0.3331 0.3796 ( 2524 PWs) bands (ev): -18.7922 -18.7922 -5.7190 -5.7190 -3.9770 -3.9770 -3.5208 -3.5208 -0.1597 -0.1597 1.9243 1.9243 5.6856 5.6856 6.7785 6.7785 7.1717 7.1717 9.6353 9.6353 11.1228 11.1228 11.3197 11.3197 13.4075 13.4075 k = 0.4679 0.3442 0.3796 ( 2524 PWs) bands (ev): -18.7918 -18.7918 -5.7187 -5.7187 -3.9744 -3.9744 -3.5276 -3.5276 -0.1468 -0.1468 1.9066 1.9066 5.6417 5.6417 6.7999 6.7999 7.1876 7.1876 9.7110 9.7110 11.1256 11.1256 11.3341 11.3341 13.3416 13.3416 k = 0.4615 0.3553 0.3796 ( 2516 PWs) bands (ev): -18.7914 -18.7914 -5.7183 -5.7183 -3.9714 -3.9714 -3.5357 -3.5357 -0.1311 -0.1311 1.8850 1.8850 5.5922 5.5922 6.8256 6.8256 7.2048 7.2048 9.8014 9.8014 11.1279 11.1279 11.3520 11.3520 13.2686 13.2686 k = 0.4551 0.3664 0.3796 ( 2516 PWs) bands (ev): -18.7909 -18.7909 -5.7179 -5.7179 -3.9678 -3.9678 -3.5450 -3.5450 -0.1124 -0.1124 1.8595 1.8595 5.5388 5.5388 6.8552 6.8552 7.2227 7.2227 9.9054 9.9054 11.1291 11.1291 11.3734 11.3734 13.1916 13.1916 k = 0.4487 0.3775 0.3796 ( 2518 PWs) bands (ev): -18.7904 -18.7904 -5.7174 -5.7174 -3.9637 -3.9637 -3.5554 -3.5554 -0.0910 -0.0910 1.8300 1.8300 5.4830 5.4830 6.8884 6.8884 7.2408 7.2408 10.0219 10.0219 11.1286 11.1286 11.3984 11.3984 13.1134 13.1134 k = 0.4423 0.3886 0.3796 ( 2518 PWs) bands (ev): -18.7898 -18.7898 -5.7170 -5.7170 -3.9593 -3.9593 -3.5667 -3.5667 -0.0667 -0.0667 1.7966 1.7966 5.4261 5.4261 6.9247 6.9247 7.2586 7.2586 10.1495 10.1495 11.1259 11.1259 11.4266 11.4266 13.0367 13.0367 k = 0.4359 0.3997 0.3796 ( 2526 PWs) bands (ev): -18.7891 -18.7891 -5.7165 -5.7165 -3.9543 -3.9543 -3.5789 -3.5789 -0.0395 -0.0395 1.7593 1.7593 5.3694 5.3694 6.9636 6.9636 7.2762 7.2762 10.2871 10.2871 11.1202 11.1202 11.4580 11.4580 12.9640 12.9640 k = 0.4295 0.4108 0.3796 ( 2522 PWs) bands (ev): -18.7884 -18.7884 -5.7161 -5.7161 -3.9491 -3.9491 -3.5917 -3.5917 -0.0096 -0.0096 1.7182 1.7182 5.3138 5.3138 7.0046 7.0046 7.2934 7.2934 10.4332 10.4332 11.1111 11.1111 11.4919 11.4919 12.8978 12.8978 k = 0.4231 0.4219 0.3796 ( 2520 PWs) bands (ev): -18.7877 -18.7877 -5.7157 -5.7157 -3.9435 -3.9435 -3.6050 -3.6050 0.0232 0.0232 1.6734 1.6734 5.2601 5.2601 7.0468 7.0468 7.3105 7.3105 10.5864 10.5864 11.0979 11.0979 11.5281 11.5281 12.8401 12.8401 k = 0.4167 0.4330 0.3796 ( 2520 PWs) bands (ev): -18.7870 -18.7870 -5.7153 -5.7153 -3.9376 -3.9376 -3.6187 -3.6187 0.0588 0.0588 1.6250 1.6250 5.2089 5.2089 7.0895 7.0895 7.3276 7.3276 10.7453 10.7453 11.0803 11.0803 11.5659 11.5659 12.7929 12.7929 k = 0.4103 0.4441 0.3796 ( 2520 PWs) bands (ev): -18.7862 -18.7862 -5.7149 -5.7149 -3.9315 -3.9315 -3.6324 -3.6324 0.0972 0.0972 1.5731 1.5731 5.1609 5.1609 7.1318 7.1318 7.3451 7.3451 10.9081 10.9081 11.0580 11.0580 11.6046 11.6046 12.7579 12.7579 k = 0.4038 0.4552 0.3796 ( 2520 PWs) bands (ev): -18.7855 -18.7855 -5.7146 -5.7146 -3.9253 -3.9253 -3.6461 -3.6461 0.1384 0.1384 1.5181 1.5181 5.1162 5.1162 7.1725 7.1725 7.3634 7.3634 11.0306 11.0306 11.0731 11.0731 11.6437 11.6437 12.7362 12.7362 k = 0.3974 0.4663 0.3796 ( 2520 PWs) bands (ev): -18.7847 -18.7847 -5.7144 -5.7144 -3.9191 -3.9191 -3.6596 -3.6596 0.1824 0.1824 1.4600 1.4600 5.0754 5.0754 7.2104 7.2104 7.3830 7.3830 10.9999 10.9999 11.2364 11.2364 11.6826 11.6826 12.7284 12.7284 k = 0.3910 0.4774 0.3796 ( 2520 PWs) bands (ev): -18.7840 -18.7840 -5.7143 -5.7143 -3.9129 -3.9129 -3.6726 -3.6726 0.2292 0.2292 1.3991 1.3991 5.0385 5.0385 7.2445 7.2445 7.4043 7.4043 10.9656 10.9656 11.3954 11.3954 11.7208 11.7208 12.7345 12.7345 k = 0.3846 0.4885 0.3796 ( 2516 PWs) bands (ev): -18.7833 -18.7833 -5.7142 -5.7142 -3.9068 -3.9068 -3.6850 -3.6850 0.2787 0.2787 1.3357 1.3357 5.0056 5.0056 7.2740 7.2740 7.4274 7.4274 10.9291 10.9291 11.5449 11.5449 11.7579 11.7579 12.7537 12.7538 k = 0.3782 0.4996 0.3796 ( 2512 PWs) bands (ev): -18.7827 -18.7827 -5.7141 -5.7141 -3.9010 -3.9010 -3.6965 -3.6965 0.3310 0.3310 1.2701 1.2701 4.9768 4.9768 7.2987 7.2987 7.4515 7.4515 10.8919 10.8919 11.6783 11.6783 11.7944 11.7944 12.7849 12.7849 k = 0.3718 0.5107 0.3796 ( 2512 PWs) bands (ev): -18.7821 -18.7821 -5.7142 -5.7142 -3.8956 -3.8956 -3.7070 -3.7070 0.3861 0.3861 1.2026 1.2026 4.9521 4.9521 7.3192 7.3192 7.4754 7.4754 10.8554 10.8554 11.7851 11.7851 11.8337 11.8337 12.8261 12.8261 k = 0.3654 0.5218 0.3796 ( 2512 PWs) bands (ev): -18.7815 -18.7815 -5.7142 -5.7142 -3.8908 -3.8908 -3.7162 -3.7162 0.4439 0.4439 1.1334 1.1334 4.9315 4.9315 7.3361 7.3361 7.4976 7.4976 10.8212 10.8212 11.8447 11.8447 11.8908 11.8908 12.8751 12.8751 k = 0.3590 0.5329 0.3796 ( 2510 PWs) bands (ev): -18.7811 -18.7811 -5.7144 -5.7144 -3.8866 -3.8866 -3.7240 -3.7240 0.5044 0.5044 1.0629 1.0629 4.9149 4.9149 7.3500 7.3500 7.5167 7.5167 10.7908 10.7908 11.8774 11.8774 11.9438 11.9438 12.9280 12.9280 k = 0.3526 0.5440 0.3796 ( 2506 PWs) bands (ev): -18.7807 -18.7807 -5.7145 -5.7145 -3.8834 -3.8834 -3.7301 -3.7301 0.5677 0.5677 0.9914 0.9914 4.9021 4.9021 7.3615 7.3615 7.5316 7.5316 10.7655 10.7655 11.9035 11.9035 11.9755 11.9755 12.9793 12.9793 k = 0.3462 0.5551 0.3796 ( 2514 PWs) bands (ev): -18.7804 -18.7804 -5.7146 -5.7146 -3.8810 -3.8810 -3.7345 -3.7345 0.6337 0.6337 0.9192 0.9192 4.8932 4.8932 7.3706 7.3706 7.5418 7.5418 10.7464 10.7464 11.9245 11.9245 11.9900 11.9900 13.0224 13.0224 k = 0.3397 0.5662 0.3796 ( 2508 PWs) bands (ev): -18.7802 -18.7802 -5.7147 -5.7147 -3.8797 -3.8797 -3.7371 -3.7371 0.7024 0.7024 0.8465 0.8465 4.8879 4.8879 7.3767 7.3767 7.5473 7.5473 10.7346 10.7346 11.9389 11.9389 11.9941 11.9941 13.0505 13.0505 k = 0.3333 0.5774 0.3796 ( 2508 PWs) bands (ev): -18.7802 -18.7802 -5.7148 -5.7148 -3.8793 -3.8793 -3.7379 -3.7379 0.7735 0.7735 0.7741 0.7741 4.8862 4.8862 7.3791 7.3791 7.5488 7.5488 10.7305 10.7305 11.9441 11.9441 11.9944 11.9944 13.0595 13.0595 k = 0.3333 0.5774 0.3796 ( 2508 PWs) bands (ev): -18.7802 -18.7802 -5.7148 -5.7148 -3.8793 -3.8793 -3.7379 -3.7379 0.7735 0.7735 0.7741 0.7741 4.8862 4.8862 7.3791 7.3791 7.5488 7.5488 10.7305 10.7305 11.9441 11.9441 11.9944 11.9944 13.0595 13.0595 k = 0.3269 0.5662 0.3796 ( 2512 PWs) bands (ev): -18.7803 -18.7803 -5.7147 -5.7147 -3.8796 -3.8796 -3.7371 -3.7371 0.7011 0.7011 0.8479 0.8479 4.8879 4.8879 7.3761 7.3761 7.5479 7.5479 10.7346 10.7346 11.9394 11.9394 11.9942 11.9942 13.0523 13.0523 k = 0.3205 0.5551 0.3796 ( 2512 PWs) bands (ev): -18.7804 -18.7804 -5.7145 -5.7145 -3.8806 -3.8806 -3.7349 -3.7349 0.6289 0.6289 0.9246 0.9246 4.8929 4.8929 7.3656 7.3656 7.5470 7.5470 10.7471 10.7471 11.9280 11.9280 11.9913 11.9913 13.0338 13.0338 k = 0.3141 0.5440 0.3796 ( 2508 PWs) bands (ev): -18.7808 -18.7808 -5.7142 -5.7142 -3.8821 -3.8821 -3.7316 -3.7316 0.5573 0.5573 1.0040 1.0040 4.9011 4.9011 7.3459 7.3459 7.5482 7.5482 10.7676 10.7676 11.9133 11.9133 11.9828 11.9828 13.0072 13.0072 k = 0.3077 0.5329 0.3796 ( 2504 PWs) bands (ev): -18.7813 -18.7813 -5.7137 -5.7137 -3.8837 -3.8837 -3.7272 -3.7272 0.4865 0.4865 1.0861 1.0861 4.9124 4.9124 7.3160 7.3160 7.5529 7.5529 10.7960 10.7960 11.8975 11.8975 11.9667 11.9667 12.9737 12.9737 k = 0.3013 0.5218 0.3796 ( 2508 PWs) bands (ev): -18.7819 -18.7819 -5.7130 -5.7130 -3.8855 -3.8855 -3.7220 -3.7220 0.4168 0.4168 1.1708 1.1708 4.9267 4.9267 7.2766 7.2766 7.5611 7.5611 10.8315 10.8315 11.8810 11.8810 11.9426 11.9426 12.9334 12.9334 k = 0.2949 0.5107 0.3796 ( 2508 PWs) bands (ev): -18.7827 -18.7827 -5.7120 -5.7120 -3.8873 -3.8873 -3.7162 -3.7162 0.3483 0.3483 1.2581 1.2581 4.9439 4.9439 7.2287 7.2287 7.5727 7.5727 10.8737 10.8737 11.8630 11.8630 11.9119 11.9119 12.8865 12.8865 k = 0.2885 0.4996 0.3796 ( 2516 PWs) bands (ev): -18.7836 -18.7836 -5.7107 -5.7107 -3.8891 -3.8891 -3.7098 -3.7098 0.2811 0.2811 1.3480 1.3480 4.9640 4.9640 7.1735 7.1735 7.5872 7.5872 10.9215 10.9215 11.8378 11.8378 11.8808 11.8808 12.8328 12.8328 k = 0.2821 0.4885 0.3796 ( 2516 PWs) bands (ev): -18.7848 -18.7848 -5.7091 -5.7091 -3.8907 -3.8907 -3.7030 -3.7030 0.2155 0.2155 1.4404 1.4404 4.9869 4.9869 7.1122 7.1122 7.6041 7.6041 10.9742 10.9742 11.7968 11.7968 11.8592 11.8592 12.7728 12.7728 k = 0.2756 0.4774 0.3796 ( 2516 PWs) bands (ev): -18.7860 -18.7860 -5.7072 -5.7072 -3.8922 -3.8922 -3.6957 -3.6957 0.1516 0.1516 1.5355 1.5355 5.0125 5.0125 7.0458 7.0458 7.6234 7.6234 11.0305 11.0305 11.7432 11.7432 11.8446 11.8446 12.7081 12.7081 k = 0.2692 0.4663 0.3796 ( 2520 PWs) bands (ev): -18.7875 -18.7875 -5.7049 -5.7049 -3.8937 -3.8937 -3.6880 -3.6880 0.0894 0.0894 1.6330 1.6330 5.0408 5.0408 6.9752 6.9752 7.6448 7.6448 11.0892 11.0892 11.6829 11.6829 11.8326 11.8326 12.6409 12.6409 k = 0.2628 0.4552 0.3796 ( 2520 PWs) bands (ev): -18.7891 -18.7891 -5.7023 -5.7023 -3.8951 -3.8951 -3.6799 -3.6799 0.0291 0.0291 1.7330 1.7330 5.0717 5.0717 6.9011 6.9011 7.6684 7.6684 11.1482 11.1482 11.6194 11.6194 11.8210 11.8210 12.5738 12.5738 k = 0.2564 0.4441 0.3796 ( 2520 PWs) bands (ev): -18.7909 -18.7909 -5.6993 -5.6993 -3.8965 -3.8965 -3.6714 -3.6714 -0.0293 -0.0293 1.8355 1.8355 5.1051 5.1051 6.8242 6.8242 7.6941 7.6941 11.2042 11.2042 11.5564 11.5564 11.8081 11.8081 12.5094 12.5094 k = 0.2500 0.4330 0.3796 ( 2520 PWs) bands (ev): -18.7929 -18.7929 -5.6960 -5.6960 -3.8979 -3.8979 -3.6624 -3.6624 -0.0856 -0.0856 1.9404 1.9404 5.1412 5.1412 6.7450 6.7450 7.7219 7.7219 11.2498 11.2498 11.5008 11.5008 11.7924 11.7924 12.4500 12.4501 k = 0.2436 0.4219 0.3796 ( 2524 PWs) bands (ev): -18.7950 -18.7950 -5.6923 -5.6923 -3.8994 -3.8994 -3.6530 -3.6530 -0.1400 -0.1400 2.0477 2.0477 5.1798 5.1798 6.6642 6.6642 7.7519 7.7519 11.2675 11.2675 11.4695 11.4695 11.7723 11.7723 12.3976 12.3976 k = 0.2372 0.4108 0.3796 ( 2524 PWs) bands (ev): -18.7973 -18.7973 -5.6883 -5.6883 -3.9010 -3.9010 -3.6430 -3.6430 -0.1922 -0.1922 2.1574 2.1574 5.2209 5.2209 6.5822 6.5822 7.7841 7.7841 11.2405 11.2405 11.4774 11.4774 11.7460 11.7460 12.3485 12.3485 k = 0.2308 0.3997 0.3796 ( 2512 PWs) bands (ev): -18.7997 -18.7997 -5.6839 -5.6839 -3.9028 -3.9028 -3.6325 -3.6325 -0.2424 -0.2424 2.2693 2.2693 5.2644 5.2644 6.4994 6.4994 7.8186 7.8186 11.1842 11.1842 11.5067 11.5067 11.7128 11.7128 12.2950 12.2950 k = 0.2244 0.3886 0.3796 ( 2520 PWs) bands (ev): -18.8023 -18.8023 -5.6793 -5.6793 -3.9046 -3.9046 -3.6214 -3.6214 -0.2905 -0.2905 2.3834 2.3834 5.3104 5.3104 6.4162 6.4162 7.8553 7.8553 11.1168 11.1168 11.5357 11.5357 11.6726 11.6726 12.2482 12.2482 k = 0.2179 0.3775 0.3796 ( 2520 PWs) bands (ev): -18.8050 -18.8050 -5.6745 -5.6745 -3.9067 -3.9067 -3.6097 -3.6097 -0.3365 -0.3365 2.4996 2.4996 5.3589 5.3589 6.3329 6.3329 7.8944 7.8944 11.0455 11.0455 11.5521 11.5521 11.6276 11.6276 12.2142 12.2142 k = 0.2115 0.3664 0.3796 ( 2524 PWs) bands (ev): -18.8079 -18.8079 -5.6694 -5.6694 -3.9088 -3.9088 -3.5974 -3.5974 -0.3804 -0.3804 2.6178 2.6178 5.4097 5.4097 6.2500 6.2500 7.9359 7.9359 10.9729 10.9729 11.5442 11.5442 11.5853 11.5853 12.1953 12.1953 k = 0.2051 0.3553 0.3796 ( 2528 PWs) bands (ev): -18.8109 -18.8109 -5.6642 -5.6642 -3.9112 -3.9112 -3.5845 -3.5845 -0.4223 -0.4223 2.7379 2.7379 5.4629 5.4629 6.1678 6.1678 7.9797 7.9797 10.9003 10.9003 11.5027 11.5027 11.5551 11.5551 12.1911 12.1911 k = 0.1987 0.3442 0.3796 ( 2528 PWs) bands (ev): -18.8140 -18.8140 -5.6589 -5.6589 -3.9136 -3.9136 -3.5710 -3.5710 -0.4622 -0.4622 2.8598 2.8598 5.5183 5.5183 6.0867 6.0867 8.0259 8.0259 10.8283 10.8283 11.4472 11.4472 11.5205 11.5205 12.1976 12.1976 k = 0.1923 0.3331 0.3796 ( 2522 PWs) bands (ev): -18.8172 -18.8172 -5.6535 -5.6535 -3.9160 -3.9160 -3.5568 -3.5568 -0.5001 -0.5001 2.9833 2.9833 5.5758 5.5758 6.0070 6.0070 8.0745 8.0745 10.7574 10.7574 11.3885 11.3885 11.4761 11.4761 12.2092 12.2092 k = 0.1859 0.3220 0.3796 ( 2518 PWs) bands (ev): -18.8204 -18.8204 -5.6481 -5.6481 -3.9185 -3.9185 -3.5420 -3.5420 -0.5360 -0.5360 3.1081 3.1081 5.6352 5.6352 5.9295 5.9295 8.1255 8.1255 10.6879 10.6879 11.3289 11.3289 11.4241 11.4241 12.2201 12.2201 k = 0.1795 0.3109 0.3796 ( 2514 PWs) bands (ev): -18.8238 -18.8238 -5.6428 -5.6428 -3.9210 -3.9210 -3.5266 -3.5266 -0.5701 -0.5701 3.2340 3.2340 5.6954 5.6954 5.8555 5.8555 8.1788 8.1788 10.6199 10.6199 11.2698 11.2698 11.3671 11.3671 12.2256 12.2256 k = 0.1731 0.2998 0.3796 ( 2514 PWs) bands (ev): -18.8272 -18.8272 -5.6376 -5.6376 -3.9234 -3.9234 -3.5106 -3.5106 -0.6024 -0.6024 3.3604 3.3604 5.7430 5.7430 5.7987 5.7987 8.2344 8.2344 10.5536 10.5536 11.2116 11.2116 11.3071 11.3071 12.2222 12.2223 k = 0.1667 0.2887 0.3796 ( 2522 PWs) bands (ev): -18.8307 -18.8307 -5.6326 -5.6326 -3.9257 -3.9257 -3.4941 -3.4941 -0.6329 -0.6329 3.4871 3.4871 5.7012 5.7012 5.8368 5.8368 8.2923 8.2923 10.4891 10.4891 11.1550 11.1550 11.2455 11.2455 12.2076 12.2076 k = 0.1603 0.2776 0.3796 ( 2518 PWs) bands (ev): -18.8342 -18.8342 -5.6278 -5.6278 -3.9279 -3.9279 -3.4770 -3.4770 -0.6617 -0.6617 3.6131 3.6131 5.6378 5.6378 5.9024 5.9024 8.3523 8.3523 10.4265 10.4265 11.1002 11.1002 11.1834 11.1834 12.1803 12.1803 k = 0.1538 0.2665 0.3796 ( 2506 PWs) bands (ev): -18.8377 -18.8377 -5.6232 -5.6232 -3.9299 -3.9299 -3.4594 -3.4594 -0.6888 -0.6888 3.7377 3.7377 5.5777 5.5777 5.9716 5.9716 8.4144 8.4144 10.3660 10.3660 11.0474 11.0474 11.1215 11.1215 12.1405 12.1405 k = 0.1474 0.2554 0.3796 ( 2506 PWs) bands (ev): -18.8413 -18.8413 -5.6190 -5.6190 -3.9317 -3.9317 -3.4414 -3.4414 -0.7144 -0.7144 3.8593 3.8593 5.5237 5.5237 6.0430 6.0430 8.4785 8.4785 10.3075 10.3075 10.9966 10.9966 11.0605 11.0605 12.0888 12.0888 k = 0.1410 0.2443 0.3796 ( 2514 PWs) bands (ev): -18.8448 -18.8448 -5.6151 -5.6151 -3.9333 -3.9333 -3.4229 -3.4229 -0.7384 -0.7384 3.9763 3.9763 5.4779 5.4779 6.1161 6.1161 8.5443 8.5443 10.2511 10.2511 10.9475 10.9475 11.0012 11.0012 12.0266 12.0266 k = 0.1346 0.2332 0.3796 ( 2496 PWs) bands (ev): -18.8483 -18.8483 -5.6116 -5.6116 -3.9346 -3.9346 -3.4042 -3.4042 -0.7609 -0.7609 4.0859 4.0859 5.4431 5.4431 6.1905 6.1905 8.6119 8.6119 10.1969 10.1969 10.8992 10.8992 10.9450 10.9450 11.9556 11.9556 k = 0.1282 0.2221 0.3796 ( 2500 PWs) bands (ev): -18.8518 -18.8518 -5.6084 -5.6084 -3.9356 -3.9356 -3.3851 -3.3851 -0.7821 -0.7821 4.1850 4.1850 5.4228 5.4228 6.2661 6.2661 8.6809 8.6809 10.1449 10.1449 10.8499 10.8499 10.8942 10.8942 11.8772 11.8772 k = 0.1218 0.2110 0.3796 ( 2496 PWs) bands (ev): -18.8552 -18.8552 -5.6056 -5.6056 -3.9364 -3.9364 -3.3659 -3.3659 -0.8018 -0.8018 4.2696 4.2696 5.4209 5.4209 6.3426 6.3426 8.7511 8.7511 10.0950 10.0950 10.7981 10.7981 10.8504 10.8504 11.7929 11.7929 k = 0.1154 0.1999 0.3796 ( 2492 PWs) bands (ev): -18.8586 -18.8586 -5.6032 -5.6032 -3.9369 -3.9369 -3.3466 -3.3466 -0.8202 -0.8202 4.3358 4.3358 5.4414 5.4414 6.4196 6.4196 8.8224 8.8224 10.0474 10.0474 10.7445 10.7445 10.8132 10.8132 11.7032 11.7032 k = 0.1090 0.1887 0.3796 ( 2492 PWs) bands (ev): -18.8618 -18.8618 -5.6012 -5.6012 -3.9372 -3.9372 -3.3272 -3.3272 -0.8374 -0.8374 4.3812 4.3812 5.4866 5.4866 6.4969 6.4969 8.8944 8.8944 10.0020 10.0020 10.6907 10.6907 10.7815 10.7815 11.6085 11.6085 k = 0.1026 0.1776 0.3796 ( 2492 PWs) bands (ev): -18.8650 -18.8650 -5.5996 -5.5996 -3.9373 -3.9373 -3.3080 -3.3080 -0.8533 -0.8533 4.4061 4.4061 5.5564 5.5564 6.5741 6.5741 8.9668 8.9668 9.9588 9.9588 10.6376 10.6376 10.7546 10.7546 11.5081 11.5081 k = 0.0962 0.1665 0.3796 ( 2488 PWs) bands (ev): -18.8680 -18.8680 -5.5983 -5.5983 -3.9371 -3.9371 -3.2890 -3.2890 -0.8681 -0.8681 4.4132 4.4132 5.6479 5.6479 6.6508 6.6508 9.0393 9.0393 9.9177 9.9177 10.5858 10.5858 10.7323 10.7323 11.4007 11.4007 k = 0.0897 0.1554 0.3796 ( 2488 PWs) bands (ev): -18.8710 -18.8710 -5.5973 -5.5973 -3.9368 -3.9368 -3.2703 -3.2703 -0.8817 -0.8817 4.4067 4.4067 5.7568 5.7568 6.7266 6.7266 9.1114 9.1114 9.8788 9.8788 10.5355 10.5355 10.7145 10.7145 11.2842 11.2842 k = 0.0833 0.1443 0.3796 ( 2488 PWs) bands (ev): -18.8737 -18.8737 -5.5967 -5.5967 -3.9364 -3.9364 -3.2521 -3.2521 -0.8942 -0.8942 4.3907 4.3907 5.8791 5.8791 6.8010 6.8010 9.1828 9.1828 9.8418 9.8418 10.4871 10.4871 10.7013 10.7013 11.1569 11.1569 k = 0.0769 0.1332 0.3796 ( 2488 PWs) bands (ev): -18.8764 -18.8764 -5.5963 -5.5963 -3.9358 -3.9358 -3.2345 -3.2345 -0.9056 -0.9056 4.3686 4.3686 6.0110 6.0110 6.8736 6.8736 9.2531 9.2531 9.8066 9.8066 10.4408 10.4408 10.6925 10.6925 11.0184 11.0184 k = 0.0705 0.1221 0.3796 ( 2486 PWs) bands (ev): -18.8788 -18.8788 -5.5961 -5.5961 -3.9351 -3.9351 -3.2176 -3.2176 -0.9160 -0.9160 4.3430 4.3430 6.1497 6.1497 6.9437 6.9437 9.3216 9.3216 9.7730 9.7730 10.3966 10.3966 10.6880 10.6880 10.8704 10.8704 k = 0.0641 0.1110 0.3796 ( 2494 PWs) bands (ev): -18.8811 -18.8811 -5.5961 -5.5961 -3.9344 -3.9344 -3.2015 -3.2015 -0.9254 -0.9254 4.3159 4.3159 6.2927 6.2927 7.0108 7.0108 9.3879 9.3879 9.7406 9.7406 10.3547 10.3547 10.6803 10.6803 10.7240 10.7240 k = 0.0577 0.0999 0.3796 ( 2494 PWs) bands (ev): -18.8832 -18.8832 -5.5962 -5.5962 -3.9336 -3.9336 -3.1865 -3.1865 -0.9338 -0.9338 4.2886 4.2886 6.4380 6.4380 7.0742 7.0742 9.4514 9.4514 9.7086 9.7086 10.3146 10.3146 10.5536 10.5536 10.6999 10.6999 k = 0.0513 0.0888 0.3796 ( 2490 PWs) bands (ev): -18.8852 -18.8852 -5.5965 -5.5965 -3.9329 -3.9329 -3.1727 -3.1727 -0.9412 -0.9412 4.2623 4.2623 6.5836 6.5836 7.1334 7.1334 9.5114 9.5114 9.6761 9.6761 10.2731 10.2731 10.4045 10.4045 10.7097 10.7097 k = 0.0449 0.0777 0.3796 ( 2486 PWs) bands (ev): -18.8869 -18.8869 -5.5968 -5.5968 -3.9321 -3.9321 -3.1601 -3.1601 -0.9477 -0.9477 4.2377 4.2377 6.7274 6.7274 7.1876 7.1876 9.5672 9.5672 9.6413 9.6413 10.2070 10.2070 10.2897 10.2897 10.7252 10.7252 k = 0.0385 0.0666 0.3796 ( 2486 PWs) bands (ev): -18.8884 -18.8884 -5.5971 -5.5971 -3.9315 -3.9315 -3.1489 -3.1489 -0.9533 -0.9533 4.2154 4.2154 6.8669 6.8669 7.2363 7.2363 9.5997 9.5997 9.6194 9.6194 10.0922 10.0922 10.2407 10.2407 10.7456 10.7456 k = 0.0321 0.0555 0.3796 ( 2492 PWs) bands (ev): -18.8896 -18.8896 -5.5975 -5.5975 -3.9309 -3.9309 -3.1393 -3.1393 -0.9580 -0.9580 4.1958 4.1958 6.9991 6.9991 7.2788 7.2788 9.5512 9.5512 9.6638 9.6638 9.9817 9.9817 10.2125 10.2125 10.7706 10.7706 k = 0.0256 0.0444 0.3796 ( 2492 PWs) bands (ev): -18.8907 -18.8907 -5.5978 -5.5978 -3.9303 -3.9303 -3.1312 -3.1312 -0.9618 -0.9618 4.1794 4.1794 7.1199 7.1199 7.3146 7.3146 9.4912 9.4912 9.7023 9.7023 9.8956 9.8956 10.1912 10.1912 10.7994 10.7994 k = 0.0192 0.0333 0.3796 ( 2480 PWs) bands (ev): -18.8915 -18.8915 -5.5981 -5.5981 -3.9299 -3.9299 -3.1249 -3.1249 -0.9648 -0.9648 4.1663 4.1663 7.2239 7.2239 7.3436 7.3436 9.4249 9.4249 9.7332 9.7332 9.8371 9.8371 10.1751 10.1751 10.8309 10.8309 k = 0.0128 0.0222 0.3796 ( 2476 PWs) bands (ev): -18.8921 -18.8921 -5.5983 -5.5983 -3.9296 -3.9296 -3.1203 -3.1203 -0.9669 -0.9669 4.1569 4.1569 7.3041 7.3041 7.3660 7.3660 9.3639 9.3639 9.7553 9.7553 9.8020 9.8020 10.1638 10.1638 10.8623 10.8623 k = 0.0064 0.0111 0.3796 ( 2460 PWs) bands (ev): -18.8925 -18.8925 -5.5985 -5.5985 -3.9294 -3.9294 -3.1175 -3.1175 -0.9682 -0.9682 4.1512 4.1512 7.3513 7.3513 7.3841 7.3841 9.3209 9.3209 9.7660 9.7660 9.7863 9.7863 10.1570 10.1570 10.8879 10.8879 k = 0.0000 0.0000 0.3796 ( 2458 PWs) bands (ev): -18.8926 -18.8926 -5.5985 -5.5985 -3.9294 -3.9294 -3.1166 -3.1166 -0.9686 -0.9686 4.1492 4.1492 7.3640 7.3640 7.3939 7.3939 9.3055 9.3055 9.7667 9.7667 9.7844 9.7844 10.1547 10.1547 10.8983 10.8983 k = 0.5000 0.2887 0.3796 ( 2524 PWs) bands (ev): -18.7928 -18.7928 -5.7196 -5.7196 -3.9815 -3.9815 -3.5084 -3.5084 -0.1827 -0.1827 1.9556 1.9556 5.7728 5.7728 6.7396 6.7396 7.1380 7.1380 9.4968 9.4968 11.1156 11.1156 11.2949 11.2949 13.5415 13.5415 k = 0.5000 0.2887 0.3670 ( 2520 PWs) bands (ev): -18.7928 -18.7928 -5.7196 -5.7196 -3.9815 -3.9815 -3.5083 -3.5083 -0.1814 -0.1814 1.9539 1.9539 5.7737 5.7737 6.7416 6.7416 7.1348 7.1348 9.4898 9.4898 11.1241 11.1241 11.2980 11.2980 13.4884 13.4884 k = 0.5000 0.2887 0.3543 ( 2520 PWs) bands (ev): -18.7928 -18.7928 -5.7196 -5.7196 -3.9816 -3.9816 -3.5081 -3.5081 -0.1777 -0.1777 1.9491 1.9491 5.7765 5.7765 6.7471 6.7471 7.1257 7.1257 9.4695 9.4695 11.1490 11.1490 11.3070 11.3070 13.3766 13.3766 k = 0.5000 0.2887 0.3417 ( 2516 PWs) bands (ev): -18.7929 -18.7929 -5.7196 -5.7196 -3.9816 -3.9816 -3.5076 -3.5076 -0.1716 -0.1716 1.9410 1.9410 5.7812 5.7812 6.7551 6.7551 7.1119 7.1119 9.4371 9.4371 11.1887 11.1887 11.3218 11.3218 13.2478 13.2478 k = 0.5000 0.2887 0.3290 ( 2520 PWs) bands (ev): -18.7929 -18.7929 -5.7197 -5.7197 -3.9817 -3.9817 -3.5071 -3.5071 -0.1631 -0.1631 1.9299 1.9299 5.7878 5.7878 6.7634 6.7634 7.0960 7.0960 9.3945 9.3945 11.2398 11.2398 11.3427 11.3427 13.1145 13.1145 k = 0.5000 0.2887 0.3164 ( 2520 PWs) bands (ev): -18.7930 -18.7930 -5.7198 -5.7198 -3.9818 -3.9818 -3.5063 -3.5063 -0.1522 -0.1522 1.9159 1.9159 5.7961 5.7961 6.7685 6.7685 7.0822 7.0822 9.3438 9.3438 11.2959 11.2959 11.3729 11.3729 12.9805 12.9805 k = 0.5000 0.2887 0.3037 ( 2520 PWs) bands (ev): -18.7930 -18.7930 -5.7199 -5.7199 -3.9819 -3.9819 -3.5054 -3.5054 -0.1392 -0.1392 1.8992 1.8992 5.8061 5.8061 6.7652 6.7652 7.0761 7.0761 9.2868 9.2868 11.3425 11.3425 11.4229 11.4229 12.8475 12.8475 k = 0.5000 0.2887 0.2911 ( 2524 PWs) bands (ev): -18.7931 -18.7931 -5.7200 -5.7200 -3.9820 -3.9820 -3.5043 -3.5043 -0.1240 -0.1240 1.8800 1.8800 5.8178 5.8178 6.7488 6.7488 7.0832 7.0832 9.2255 9.2255 11.3728 11.3728 11.4960 11.4960 12.7163 12.7163 k = 0.5000 0.2887 0.2784 ( 2520 PWs) bands (ev): -18.7932 -18.7932 -5.7201 -5.7201 -3.9822 -3.9822 -3.5031 -3.5031 -0.1068 -0.1068 1.8585 1.8585 5.8310 5.8310 6.7176 6.7176 7.1056 7.1056 9.1613 9.1613 11.3934 11.3934 11.5818 11.5818 12.5875 12.5875 k = 0.5000 0.2887 0.2658 ( 2520 PWs) bands (ev): -18.7933 -18.7933 -5.7202 -5.7202 -3.9823 -3.9823 -3.5016 -3.5016 -0.0878 -0.0878 1.8351 1.8351 5.8457 5.8457 6.6738 6.6738 7.1420 7.1420 9.0955 9.0955 11.4068 11.4068 11.6741 11.6741 12.4616 12.4616 k = 0.5000 0.2887 0.2531 ( 2526 PWs) bands (ev): -18.7933 -18.7933 -5.7204 -5.7204 -3.9825 -3.9825 -3.5000 -3.5000 -0.0672 -0.0672 1.8101 1.8101 5.8616 5.8616 6.6207 6.6207 7.1896 7.1896 9.0293 9.0293 11.4125 11.4125 11.7700 11.7700 12.3387 12.3387 k = 0.5000 0.2887 0.2404 ( 2526 PWs) bands (ev): -18.7934 -18.7934 -5.7206 -5.7206 -3.9828 -3.9828 -3.4983 -3.4983 -0.0450 -0.0450 1.7836 1.7836 5.8788 5.8788 6.5612 6.5612 7.2460 7.2460 8.9635 8.9635 11.4093 11.4093 11.8674 11.8674 12.2195 12.2195 k = 0.5000 0.2887 0.2278 ( 2526 PWs) bands (ev): -18.7936 -18.7936 -5.7208 -5.7208 -3.9830 -3.9830 -3.4963 -3.4963 -0.0216 -0.0216 1.7561 1.7561 5.8970 5.8970 6.4975 6.4975 7.3096 7.3096 8.8989 8.8989 11.3959 11.3959 11.9639 11.9639 12.1051 12.1051 k = 0.5000 0.2887 0.2151 ( 2532 PWs) bands (ev): -18.7937 -18.7937 -5.7210 -5.7210 -3.9833 -3.9833 -3.4942 -3.4942 0.0030 0.0030 1.7278 1.7278 5.9161 5.9161 6.4312 6.4312 7.3790 7.3790 8.8361 8.8361 11.3713 11.3713 11.9860 11.9860 12.0676 12.0676 k = 0.5000 0.2887 0.2025 ( 2528 PWs) bands (ev): -18.7938 -18.7938 -5.7212 -5.7212 -3.9835 -3.9835 -3.4920 -3.4920 0.0283 0.0283 1.6991 1.6991 5.9358 5.9358 6.3637 6.3637 7.4534 7.4534 8.7757 8.7757 11.3351 11.3351 11.8814 11.8814 12.1585 12.1585 k = 0.5000 0.2887 0.1898 ( 2524 PWs) bands (ev): -18.7939 -18.7939 -5.7215 -5.7215 -3.9838 -3.9838 -3.4897 -3.4897 0.0543 0.0543 1.6703 1.6703 5.9560 5.9560 6.2960 6.2960 7.5318 7.5318 8.7183 8.7183 11.2872 11.2872 11.7786 11.7786 12.2485 12.2485 k = 0.5000 0.2887 0.1772 ( 2516 PWs) bands (ev): -18.7940 -18.7940 -5.7217 -5.7217 -3.9842 -3.9842 -3.4873 -3.4873 0.0805 0.0805 1.6416 1.6416 5.9763 5.9763 6.2290 6.2290 7.6135 7.6135 8.6644 8.6644 11.2280 11.2280 11.6802 11.6802 12.3342 12.3342 k = 0.5000 0.2887 0.1645 ( 2504 PWs) bands (ev): -18.7941 -18.7941 -5.7220 -5.7220 -3.9845 -3.9845 -3.4848 -3.4848 0.1069 0.1069 1.6133 1.6133 5.9965 5.9965 6.1637 6.1637 7.6975 7.6975 8.6146 8.6146 11.1586 11.1586 11.5867 11.5867 12.4144 12.4144 k = 0.5000 0.2887 0.1519 ( 2522 PWs) bands (ev): -18.7942 -18.7942 -5.7223 -5.7223 -3.9848 -3.9848 -3.4823 -3.4823 0.1330 0.1330 1.5858 1.5858 6.0155 6.0155 6.1014 6.1014 7.7828 7.7828 8.5698 8.5698 11.0801 11.0801 11.4985 11.4985 12.4885 12.4885 k = 0.5000 0.2887 0.1392 ( 2522 PWs) bands (ev): -18.7943 -18.7943 -5.7225 -5.7225 -3.9852 -3.9852 -3.4798 -3.4798 0.1585 0.1585 1.5593 1.5593 6.0221 6.0221 6.0540 6.0540 7.8677 7.8677 8.5310 8.5310 10.9940 10.9940 11.4159 11.4159 12.5561 12.5561 k = 0.5000 0.2887 0.1265 ( 2518 PWs) bands (ev): -18.7944 -18.7944 -5.7228 -5.7228 -3.9855 -3.9855 -3.4773 -3.4773 0.1833 0.1833 1.5340 1.5340 5.9766 5.9766 6.0614 6.0614 7.9501 7.9501 8.4999 8.4999 10.9020 10.9020 11.3392 11.3392 12.6169 12.6169 k = 0.5000 0.2887 0.1139 ( 2518 PWs) bands (ev): -18.7945 -18.7945 -5.7230 -5.7230 -3.9858 -3.9858 -3.4749 -3.4749 0.2069 0.2069 1.5103 1.5103 5.9241 5.9241 6.0786 6.0786 8.0264 8.0264 8.4796 8.4796 10.8059 10.8059 11.2688 11.2688 12.6710 12.6710 k = 0.5000 0.2887 0.1012 ( 2520 PWs) bands (ev): -18.7946 -18.7946 -5.7233 -5.7233 -3.9861 -3.9861 -3.4727 -3.4727 0.2291 0.2291 1.4883 1.4883 5.8751 5.8751 6.0956 6.0956 8.0910 8.0910 8.4746 8.4746 10.7076 10.7076 11.2049 11.2049 12.7183 12.7183 k = 0.5000 0.2887 0.0886 ( 2518 PWs) bands (ev): -18.7947 -18.7947 -5.7235 -5.7235 -3.9864 -3.9864 -3.4706 -3.4706 0.2496 0.2496 1.4683 1.4683 5.8305 5.8305 6.1115 6.1115 8.1376 8.1376 8.4904 8.4904 10.6090 10.6090 11.1477 11.1477 12.7592 12.7592 k = 0.5000 0.2887 0.0759 ( 2522 PWs) bands (ev): -18.7947 -18.7947 -5.7237 -5.7237 -3.9866 -3.9866 -3.4687 -3.4687 0.2680 0.2680 1.4504 1.4504 5.7910 5.7910 6.1259 6.1259 8.1636 8.1636 8.5279 8.5279 10.5126 10.5126 11.0976 11.0976 12.7938 12.7938 k = 0.5000 0.2887 0.0633 ( 2518 PWs) bands (ev): -18.7948 -18.7948 -5.7239 -5.7239 -3.9869 -3.9869 -3.4670 -3.4670 0.2841 0.2841 1.4350 1.4350 5.7569 5.7569 6.1385 6.1385 8.1733 8.1733 8.5810 8.5810 10.4209 10.4209 11.0547 11.0547 12.8225 12.8225 k = 0.5000 0.2887 0.0506 ( 2518 PWs) bands (ev): -18.7949 -18.7949 -5.7240 -5.7240 -3.9870 -3.9870 -3.4656 -3.4656 0.2977 0.2977 1.4221 1.4221 5.7286 5.7286 6.1491 6.1491 8.1739 8.1739 8.6398 8.6398 10.3371 10.3371 11.0193 11.0193 12.8456 12.8456 k = 0.5000 0.2887 0.0380 ( 2514 PWs) bands (ev): -18.7949 -18.7949 -5.7242 -5.7242 -3.9872 -3.9872 -3.4644 -3.4644 0.3085 0.3085 1.4119 1.4119 5.7062 5.7062 6.1576 6.1576 8.1708 8.1708 8.6957 8.6957 10.2649 10.2649 10.9916 10.9916 12.8632 12.8632 k = 0.5000 0.2887 0.0253 ( 2514 PWs) bands (ev): -18.7949 -18.7949 -5.7243 -5.7243 -3.9873 -3.9873 -3.4636 -3.4636 0.3164 0.3164 1.4045 1.4045 5.6902 5.6902 6.1637 6.1637 8.1670 8.1670 8.7416 8.7416 10.2085 10.2085 10.9717 10.9717 12.8757 12.8757 k = 0.5000 0.2887 0.0127 ( 2514 PWs) bands (ev): -18.7949 -18.7949 -5.7243 -5.7243 -3.9874 -3.9874 -3.4631 -3.4631 0.3212 0.3212 1.4001 1.4001 5.6804 5.6804 6.1674 6.1674 8.1643 8.1643 8.7719 8.7719 10.1724 10.1724 10.9597 10.9597 12.8831 12.8831 k = 0.5000 0.2887-0.0000 ( 2518 PWs) bands (ev): -18.7949 -18.7949 -5.7243 -5.7243 -3.9874 -3.9874 -3.4629 -3.4629 0.3228 0.3228 1.3986 1.3986 5.6772 5.6772 6.1687 6.1687 8.1633 8.1633 8.7825 8.7825 10.1599 10.1599 10.9557 10.9557 12.8856 12.8856 k = 0.3333 0.5774-0.0000 ( 2520 PWs) bands (ev): -18.7822 -18.7822 -5.7186 -5.7186 -3.9532 -3.9532 -3.6703 -3.6703 1.0893 1.0893 1.1709 1.1709 4.1069 4.1069 6.7055 6.7055 6.7163 6.7163 10.9034 10.9034 10.9941 10.9941 12.4438 12.4438 13.2881 13.2881 k = 0.3333 0.5774 0.0127 ( 2523 PWs) bands (ev): -18.7822 -18.7822 -5.7186 -5.7186 -3.9530 -3.9530 -3.6705 -3.6705 1.0884 1.0884 1.1697 1.1697 4.1088 4.1088 6.7074 6.7074 6.7186 6.7186 10.9054 10.9054 10.9959 10.9959 12.4418 12.4418 13.2828 13.2828 k = 0.3333 0.5774 0.0253 ( 2526 PWs) bands (ev): -18.7822 -18.7822 -5.7185 -5.7185 -3.9524 -3.9524 -3.6711 -3.6711 1.0856 1.0856 1.1662 1.1662 4.1144 4.1144 6.7129 6.7129 6.7253 6.7253 10.9114 10.9114 11.0016 11.0016 12.4357 12.4357 13.2675 13.2675 k = 0.3333 0.5774 0.0380 ( 2523 PWs) bands (ev): -18.7821 -18.7821 -5.7185 -5.7185 -3.9514 -3.9514 -3.6721 -3.6721 1.0810 1.0810 1.1604 1.1604 4.1236 4.1236 6.7220 6.7220 6.7365 6.7365 10.9214 10.9214 11.0111 11.0111 12.4246 12.4246 13.2439 13.2439 k = 0.3333 0.5774 0.0506 ( 2529 PWs) bands (ev): -18.7821 -18.7821 -5.7184 -5.7184 -3.9501 -3.9501 -3.6734 -3.6734 1.0746 1.0746 1.1523 1.1523 4.1365 4.1365 6.7346 6.7346 6.7520 6.7520 10.9354 10.9354 11.0243 11.0243 12.4076 12.4076 13.2147 13.2147 k = 0.3333 0.5774 0.0633 ( 2535 PWs) bands (ev): -18.7820 -18.7820 -5.7183 -5.7183 -3.9484 -3.9484 -3.6751 -3.6751 1.0666 1.0666 1.1422 1.1422 4.1529 4.1529 6.7505 6.7505 6.7717 6.7717 10.9532 10.9532 11.0413 11.0413 12.3830 12.3830 13.1833 13.1833 k = 0.3333 0.5774 0.0759 ( 2535 PWs) bands (ev): -18.7820 -18.7820 -5.7181 -5.7181 -3.9463 -3.9463 -3.6772 -3.6772 1.0570 1.0570 1.1301 1.1301 4.1727 4.1727 6.7697 6.7697 6.7952 6.7952 10.9751 10.9751 11.0620 11.0620 12.3493 12.3493 13.1531 13.1531 k = 0.3333 0.5774 0.0886 ( 2541 PWs) bands (ev): -18.7819 -18.7819 -5.7180 -5.7180 -3.9440 -3.9440 -3.6796 -3.6796 1.0460 1.0460 1.1162 1.1162 4.1958 4.1958 6.7917 6.7917 6.8224 6.8224 11.0007 11.0007 11.0864 11.0864 12.3052 12.3052 13.1276 13.1276 k = 0.3333 0.5774 0.1012 ( 2535 PWs) bands (ev): -18.7818 -18.7818 -5.7178 -5.7178 -3.9413 -3.9413 -3.6822 -3.6822 1.0336 1.0336 1.1007 1.1007 4.2218 4.2218 6.8166 6.8166 6.8530 6.8530 11.0302 11.0302 11.1145 11.1145 12.2501 12.2501 13.1091 13.1091 k = 0.3333 0.5774 0.1139 ( 2535 PWs) bands (ev): -18.7818 -18.7818 -5.7176 -5.7176 -3.9384 -3.9384 -3.6851 -3.6851 1.0202 1.0202 1.0838 1.0838 4.2507 4.2507 6.8438 6.8438 6.8866 6.8866 11.0633 11.0633 11.1462 11.1462 12.1842 12.1842 13.0990 13.0990 k = 0.3333 0.5774 0.1265 ( 2535 PWs) bands (ev): -18.7817 -18.7817 -5.7174 -5.7174 -3.9352 -3.9352 -3.6882 -3.6882 1.0058 1.0058 1.0656 1.0656 4.2823 4.2823 6.8732 6.8732 6.9228 6.9228 11.1000 11.1000 11.1814 11.1814 12.1087 12.1087 13.0978 13.0978 k = 0.3333 0.5774 0.1392 ( 2523 PWs) bands (ev): -18.7816 -18.7816 -5.7172 -5.7172 -3.9318 -3.9318 -3.6914 -3.6914 0.9906 0.9906 1.0465 1.0465 4.3161 4.3161 6.9045 6.9045 6.9613 6.9613 11.1401 11.1401 11.2201 11.2201 12.0255 12.0255 13.1051 13.1051 k = 0.3333 0.5774 0.1519 ( 2517 PWs) bands (ev): -18.7815 -18.7815 -5.7170 -5.7170 -3.9282 -3.9282 -3.6948 -3.6948 0.9748 0.9748 1.0267 1.0267 4.3520 4.3520 6.9372 6.9372 7.0017 7.0017 11.1833 11.1833 11.2621 11.2621 11.9364 11.9364 13.1201 13.1201 k = 0.3333 0.5774 0.1645 ( 2517 PWs) bands (ev): -18.7814 -18.7814 -5.7168 -5.7168 -3.9245 -3.9245 -3.6983 -3.6983 0.9585 0.9585 1.0063 1.0063 4.3896 4.3896 6.9711 6.9711 7.0435 7.0435 11.2293 11.2293 11.3072 11.3072 11.8436 11.8436 13.1420 13.1420 k = 0.3333 0.5774 0.1772 ( 2511 PWs) bands (ev): -18.7813 -18.7813 -5.7166 -5.7166 -3.9208 -3.9208 -3.7018 -3.7018 0.9421 0.9421 0.9856 0.9856 4.4286 4.4286 7.0058 7.0058 7.0863 7.0863 11.2773 11.2773 11.3552 11.3552 11.7491 11.7491 13.1702 13.1702 k = 0.3333 0.5774 0.1898 ( 2499 PWs) bands (ev): -18.7812 -18.7812 -5.7164 -5.7164 -3.9169 -3.9169 -3.7054 -3.7054 0.9255 0.9255 0.9648 0.9648 4.4686 4.4686 7.0408 7.0408 7.1296 7.1296 11.3259 11.3259 11.4058 11.4058 11.6557 11.6557 13.2037 13.2037 k = 0.3333 0.5774 0.2025 ( 2499 PWs) bands (ev): -18.7811 -18.7811 -5.7162 -5.7162 -3.9130 -3.9130 -3.7089 -3.7089 0.9091 0.9091 0.9443 0.9443 4.5092 4.5092 7.0759 7.0759 7.1730 7.1730 11.3703 11.3703 11.4586 11.4586 11.5690 11.5690 13.2063 13.2063 k = 0.3333 0.5774 0.2151 ( 2499 PWs) bands (ev): -18.7810 -18.7810 -5.7160 -5.7160 -3.9092 -3.9092 -3.7124 -3.7124 0.8931 0.8931 0.9241 0.9241 4.5499 4.5499 7.1107 7.1107 7.2159 7.2159 11.3861 11.3861 11.5132 11.5132 11.5142 11.5142 13.1613 13.1616 k = 0.3333 0.5774 0.2278 ( 2499 PWs) bands (ev): -18.7809 -18.7809 -5.7158 -5.7158 -3.9054 -3.9054 -3.7157 -3.7157 0.8774 0.8774 0.9044 0.9044 4.5904 4.5904 7.1447 7.1447 7.2580 7.2580 11.3337 11.3337 11.5312 11.5312 11.5689 11.5689 13.1160 13.1162 k = 0.3333 0.5774 0.2404 ( 2502 PWs) bands (ev): -18.7808 -18.7808 -5.7157 -5.7157 -3.9018 -3.9018 -3.7189 -3.7189 0.8624 0.8624 0.8856 0.8856 4.6301 4.6301 7.1776 7.1776 7.2988 7.2988 11.2548 11.2548 11.5785 11.5785 11.6251 11.6251 13.0758 13.0758 k = 0.3333 0.5774 0.2531 ( 2511 PWs) bands (ev): -18.7807 -18.7807 -5.7155 -5.7155 -3.8983 -3.8983 -3.7220 -3.7220 0.8482 0.8482 0.8678 0.8678 4.6686 4.6686 7.2091 7.2091 7.3378 7.3378 11.1742 11.1742 11.6314 11.6314 11.6808 11.6808 13.0422 13.0422 k = 0.3333 0.5774 0.2658 ( 2511 PWs) bands (ev): -18.7806 -18.7806 -5.7154 -5.7154 -3.8949 -3.8949 -3.7248 -3.7248 0.8349 0.8349 0.8511 0.8511 4.7054 4.7054 7.2388 7.2388 7.3746 7.3746 11.0969 11.0969 11.6844 11.6844 11.7350 11.7350 13.0159 13.0159 k = 0.3333 0.5774 0.2784 ( 2511 PWs) bands (ev): -18.7805 -18.7805 -5.7152 -5.7152 -3.8919 -3.8919 -3.7274 -3.7274 0.8227 0.8227 0.8357 0.8357 4.7400 4.7400 7.2663 7.2663 7.4088 7.4088 11.0248 11.0248 11.7354 11.7354 11.7864 11.7864 12.9978 12.9978 k = 0.3333 0.5774 0.2911 ( 2499 PWs) bands (ev): -18.7804 -18.7804 -5.7151 -5.7151 -3.8891 -3.8891 -3.7298 -3.7298 0.8116 0.8116 0.8218 0.8218 4.7719 4.7719 7.2915 7.2915 7.4400 7.4400 10.9591 10.9591 11.7827 11.7827 11.8340 11.8340 12.9883 12.9883 k = 0.3333 0.5774 0.3037 ( 2493 PWs) bands (ev): -18.7804 -18.7804 -5.7150 -5.7150 -3.8866 -3.8866 -3.7319 -3.7319 0.8017 0.8017 0.8095 0.8095 4.8007 4.8007 7.3139 7.3139 7.4678 7.4678 10.9005 10.9005 11.8251 11.8251 11.8765 11.8765 12.9874 12.9874 k = 0.3333 0.5774 0.3164 ( 2496 PWs) bands (ev): -18.7803 -18.7803 -5.7150 -5.7150 -3.8844 -3.8844 -3.7337 -3.7337 0.7933 0.7933 0.7989 0.7989 4.8259 4.8259 7.3333 7.3333 7.4919 7.4919 10.8498 10.8498 11.8616 11.8616 11.9130 11.9130 12.9945 12.9946 k = 0.3333 0.5774 0.3290 ( 2490 PWs) bands (ev): -18.7803 -18.7803 -5.7149 -5.7149 -3.8826 -3.8826 -3.7352 -3.7352 0.7862 0.7862 0.7901 0.7901 4.8471 4.8471 7.3495 7.3495 7.5121 7.5121 10.8075 10.8075 11.8916 11.8916 11.9428 11.9428 13.0081 13.0081 k = 0.3333 0.5774 0.3417 ( 2499 PWs) bands (ev): -18.7802 -18.7802 -5.7148 -5.7148 -3.8811 -3.8811 -3.7364 -3.7364 0.7807 0.7807 0.7831 0.7831 4.8639 4.8639 7.3624 7.3624 7.5280 7.5280 10.7741 10.7741 11.9148 11.9148 11.9657 11.9657 13.0252 13.0253 k = 0.3333 0.5774 0.3543 ( 2511 PWs) bands (ev): -18.7802 -18.7802 -5.7148 -5.7148 -3.8801 -3.8801 -3.7372 -3.7372 0.7767 0.7767 0.7781 0.7781 4.8762 4.8762 7.3716 7.3716 7.5395 7.5395 10.7500 10.7500 11.9312 11.9312 11.9818 11.9818 13.0423 13.0423 k = 0.3333 0.5774 0.3670 ( 2511 PWs) bands (ev): -18.7802 -18.7802 -5.7148 -5.7148 -3.8795 -3.8795 -3.7377 -3.7377 0.7743 0.7743 0.7751 0.7751 4.8837 4.8837 7.3772 7.3772 7.5465 7.5465 10.7354 10.7354 11.9409 11.9409 11.9913 11.9913 13.0548 13.0548 k = 0.3333 0.5774 0.3796 ( 2508 PWs) bands (ev): -18.7802 -18.7802 -5.7148 -5.7148 -3.8793 -3.8793 -3.7379 -3.7379 0.7735 0.7735 0.7741 0.7741 4.8862 4.8862 7.3791 7.3791 7.5488 7.5488 10.7305 10.7305 11.9441 11.9441 11.9944 11.9944 13.0595 13.0595 Writing output data file BaSi2.save init_run : 0.17s CPU 0.27s WALL ( 1 calls) electrons : 61.21s CPU 62.54s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 61.21s CPU 62.53s 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 : 0.04s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 345 calls) cegterg : 56.80s CPU 57.85s WALL ( 459 calls) Called by sum_band: Called by *egterg: h_psi : 31.71s CPU 32.49s WALL ( 8088 calls) s_psi : 1.85s CPU 1.75s WALL ( 8088 calls) g_psi : 0.06s CPU 0.09s WALL ( 7284 calls) cdiaghg : 21.86s CPU 22.13s WALL ( 7629 calls) cegterg:over : 1.50s CPU 1.63s WALL ( 7284 calls) cegterg:upda : 1.22s CPU 1.26s WALL ( 7284 calls) cegterg:last : 0.64s CPU 0.68s WALL ( 1359 calls) cdiaghg:chol : 1.18s CPU 1.15s WALL ( 7629 calls) cdiaghg:inve : 0.37s CPU 0.42s WALL ( 7629 calls) cdiaghg:para : 1.44s CPU 1.43s WALL ( 15258 calls) Called by h_psi: h_psi:vloc : 27.71s CPU 28.51s WALL ( 8088 calls) h_psi:vnl : 3.94s CPU 3.93s WALL ( 8088 calls) add_vuspsi : 2.14s CPU 2.16s WALL ( 8088 calls) General routines calbec : 1.77s CPU 1.75s WALL ( 8088 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 26.13s CPU 26.98s WALL ( 431100 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.09s CPU 0.10s WALL ( 690 calls) Parallel routines fft_scatter : 9.81s CPU 10.18s WALL ( 431123 calls) PWSCF : 1m 9.58s CPU 1m19.84s WALL This run was terminated on: 14: 3:54 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=