Program PWSCF v.5.4.0 starts on 22Mar2017 at 7: 7:17 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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: ./FeI2.save/ file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 13 10 2 553 368 50 Max 14 11 3 562 387 65 Sum 955 745 211 40017 27223 4355 Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 7.6345 a.u. unit-cell volume = 643.8633 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.634493 celldm(2)= 1.000000 celldm(3)= 1.670792 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 1.670792 ) 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 0.598519 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 Fe 8.00 55.84500 Fe( 1.00) I 7.00 126.90450 I( 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= 327 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 2) = ( 0.0111111 0.0064150 -0.0000000), wk = 0.0030581 k( 3) = ( 0.0222222 0.0128300 -0.0000000), wk = 0.0030581 k( 4) = ( 0.0333333 0.0192450 -0.0000000), wk = 0.0030581 k( 5) = ( 0.0444444 0.0256600 -0.0000000), wk = 0.0030581 k( 6) = ( 0.0555556 0.0320750 -0.0000000), wk = 0.0030581 k( 7) = ( 0.0666667 0.0384900 -0.0000000), wk = 0.0030581 k( 8) = ( 0.0777778 0.0449050 -0.0000000), wk = 0.0030581 k( 9) = ( 0.0888889 0.0513200 -0.0000000), wk = 0.0030581 k( 10) = ( 0.1000000 0.0577350 -0.0000000), wk = 0.0030581 k( 11) = ( 0.1111111 0.0641500 -0.0000000), wk = 0.0030581 k( 12) = ( 0.1222222 0.0705650 -0.0000000), wk = 0.0030581 k( 13) = ( 0.1333333 0.0769800 -0.0000000), wk = 0.0030581 k( 14) = ( 0.1444444 0.0833950 -0.0000000), wk = 0.0030581 k( 15) = ( 0.1555556 0.0898100 -0.0000000), wk = 0.0030581 k( 16) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0030581 k( 17) = ( 0.1777778 0.1026400 -0.0000000), wk = 0.0030581 k( 18) = ( 0.1888889 0.1090551 -0.0000000), wk = 0.0030581 k( 19) = ( 0.2000000 0.1154701 -0.0000000), wk = 0.0030581 k( 20) = ( 0.2111111 0.1218851 -0.0000000), wk = 0.0030581 k( 21) = ( 0.2222222 0.1283001 -0.0000000), wk = 0.0030581 k( 22) = ( 0.2333333 0.1347151 -0.0000000), wk = 0.0030581 k( 23) = ( 0.2444444 0.1411301 -0.0000000), wk = 0.0030581 k( 24) = ( 0.2555556 0.1475451 -0.0000000), wk = 0.0030581 k( 25) = ( 0.2666667 0.1539601 -0.0000000), wk = 0.0030581 k( 26) = ( 0.2777778 0.1603751 -0.0000000), wk = 0.0030581 k( 27) = ( 0.2888889 0.1667901 -0.0000000), wk = 0.0030581 k( 28) = ( 0.3000000 0.1732051 -0.0000000), wk = 0.0030581 k( 29) = ( 0.3111111 0.1796201 -0.0000000), wk = 0.0030581 k( 30) = ( 0.3222222 0.1860351 -0.0000000), wk = 0.0030581 k( 31) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0030581 k( 32) = ( 0.3444444 0.1988651 -0.0000000), wk = 0.0030581 k( 33) = ( 0.3555556 0.2052801 -0.0000000), wk = 0.0030581 k( 34) = ( 0.3666667 0.2116951 -0.0000000), wk = 0.0030581 k( 35) = ( 0.3777778 0.2181101 -0.0000000), wk = 0.0030581 k( 36) = ( 0.3888889 0.2245251 -0.0000000), wk = 0.0030581 k( 37) = ( 0.4000000 0.2309401 -0.0000000), wk = 0.0030581 k( 38) = ( 0.4111111 0.2373551 -0.0000000), wk = 0.0030581 k( 39) = ( 0.4222222 0.2437701 -0.0000000), wk = 0.0030581 k( 40) = ( 0.4333333 0.2501851 -0.0000000), wk = 0.0030581 k( 41) = ( 0.4444444 0.2566001 -0.0000000), wk = 0.0030581 k( 42) = ( 0.4555556 0.2630151 -0.0000000), wk = 0.0030581 k( 43) = ( 0.4666667 0.2694301 -0.0000000), wk = 0.0030581 k( 44) = ( 0.4777778 0.2758451 -0.0000000), wk = 0.0030581 k( 45) = ( 0.4888889 0.2822601 -0.0000000), wk = 0.0030581 k( 46) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0030581 k( 47) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0030581 k( 48) = ( 0.4935897 0.2997780 -0.0000000), wk = 0.0030581 k( 49) = ( 0.4871795 0.3108809 -0.0000000), wk = 0.0030581 k( 50) = ( 0.4807692 0.3219838 -0.0000000), wk = 0.0030581 k( 51) = ( 0.4743590 0.3330867 -0.0000000), wk = 0.0030581 k( 52) = ( 0.4679487 0.3441896 -0.0000000), wk = 0.0030581 k( 53) = ( 0.4615385 0.3552925 -0.0000000), wk = 0.0030581 k( 54) = ( 0.4551282 0.3663954 -0.0000000), wk = 0.0030581 k( 55) = ( 0.4487179 0.3774983 -0.0000000), wk = 0.0030581 k( 56) = ( 0.4423077 0.3886011 -0.0000000), wk = 0.0030581 k( 57) = ( 0.4358974 0.3997040 -0.0000000), wk = 0.0030581 k( 58) = ( 0.4294872 0.4108069 -0.0000000), wk = 0.0030581 k( 59) = ( 0.4230769 0.4219098 -0.0000000), wk = 0.0030581 k( 60) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0030581 k( 61) = ( 0.4102564 0.4441156 -0.0000000), wk = 0.0030581 k( 62) = ( 0.4038462 0.4552185 -0.0000000), wk = 0.0030581 k( 63) = ( 0.3974359 0.4663214 -0.0000000), wk = 0.0030581 k( 64) = ( 0.3910256 0.4774243 -0.0000000), wk = 0.0030581 k( 65) = ( 0.3846154 0.4885271 -0.0000000), wk = 0.0030581 k( 66) = ( 0.3782051 0.4996300 -0.0000000), wk = 0.0030581 k( 67) = ( 0.3717949 0.5107329 -0.0000000), wk = 0.0030581 k( 68) = ( 0.3653846 0.5218358 -0.0000000), wk = 0.0030581 k( 69) = ( 0.3589744 0.5329387 -0.0000000), wk = 0.0030581 k( 70) = ( 0.3525641 0.5440416 -0.0000000), wk = 0.0030581 k( 71) = ( 0.3461538 0.5551445 -0.0000000), wk = 0.0030581 k( 72) = ( 0.3397436 0.5662474 -0.0000000), wk = 0.0030581 k( 73) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030581 k( 74) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030581 k( 75) = ( 0.3269231 0.5662474 -0.0000000), wk = 0.0030581 k( 76) = ( 0.3205128 0.5551445 -0.0000000), wk = 0.0030581 k( 77) = ( 0.3141026 0.5440416 -0.0000000), wk = 0.0030581 k( 78) = ( 0.3076923 0.5329387 -0.0000000), wk = 0.0030581 k( 79) = ( 0.3012821 0.5218358 -0.0000000), wk = 0.0030581 k( 80) = ( 0.2948718 0.5107329 -0.0000000), wk = 0.0030581 k( 81) = ( 0.2884615 0.4996300 -0.0000000), wk = 0.0030581 k( 82) = ( 0.2820513 0.4885271 -0.0000000), wk = 0.0030581 k( 83) = ( 0.2756410 0.4774243 -0.0000000), wk = 0.0030581 k( 84) = ( 0.2692308 0.4663214 -0.0000000), wk = 0.0030581 k( 85) = ( 0.2628205 0.4552185 -0.0000000), wk = 0.0030581 k( 86) = ( 0.2564103 0.4441156 -0.0000000), wk = 0.0030581 k( 87) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0030581 k( 88) = ( 0.2435897 0.4219098 -0.0000000), wk = 0.0030581 k( 89) = ( 0.2371795 0.4108069 -0.0000000), wk = 0.0030581 k( 90) = ( 0.2307692 0.3997040 -0.0000000), wk = 0.0030581 k( 91) = ( 0.2243590 0.3886011 -0.0000000), wk = 0.0030581 k( 92) = ( 0.2179487 0.3774983 -0.0000000), wk = 0.0030581 k( 93) = ( 0.2115385 0.3663954 -0.0000000), wk = 0.0030581 k( 94) = ( 0.2051282 0.3552925 -0.0000000), wk = 0.0030581 k( 95) = ( 0.1987180 0.3441896 -0.0000000), wk = 0.0030581 k( 96) = ( 0.1923077 0.3330867 -0.0000000), wk = 0.0030581 k( 97) = ( 0.1858974 0.3219838 -0.0000000), wk = 0.0030581 k( 98) = ( 0.1794872 0.3108809 -0.0000000), wk = 0.0030581 k( 99) = ( 0.1730769 0.2997780 -0.0000000), wk = 0.0030581 k( 100) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0030581 k( 101) = ( 0.1602564 0.2775722 -0.0000000), wk = 0.0030581 k( 102) = ( 0.1538461 0.2664693 -0.0000000), wk = 0.0030581 k( 103) = ( 0.1474359 0.2553665 -0.0000000), wk = 0.0030581 k( 104) = ( 0.1410256 0.2442636 -0.0000000), wk = 0.0030581 k( 105) = ( 0.1346154 0.2331607 -0.0000000), wk = 0.0030581 k( 106) = ( 0.1282051 0.2220578 -0.0000000), wk = 0.0030581 k( 107) = ( 0.1217949 0.2109549 -0.0000000), wk = 0.0030581 k( 108) = ( 0.1153846 0.1998520 -0.0000000), wk = 0.0030581 k( 109) = ( 0.1089744 0.1887491 -0.0000000), wk = 0.0030581 k( 110) = ( 0.1025641 0.1776462 -0.0000000), wk = 0.0030581 k( 111) = ( 0.0961538 0.1665434 -0.0000000), wk = 0.0030581 k( 112) = ( 0.0897436 0.1554405 -0.0000000), wk = 0.0030581 k( 113) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0030581 k( 114) = ( 0.0769231 0.1332347 -0.0000000), wk = 0.0030581 k( 115) = ( 0.0705128 0.1221318 -0.0000000), wk = 0.0030581 k( 116) = ( 0.0641026 0.1110289 -0.0000000), wk = 0.0030581 k( 117) = ( 0.0576923 0.0999260 -0.0000000), wk = 0.0030581 k( 118) = ( 0.0512821 0.0888231 -0.0000000), wk = 0.0030581 k( 119) = ( 0.0448718 0.0777202 -0.0000000), wk = 0.0030581 k( 120) = ( 0.0384615 0.0666173 -0.0000000), wk = 0.0030581 k( 121) = ( 0.0320513 0.0555144 -0.0000000), wk = 0.0030581 k( 122) = ( 0.0256410 0.0444116 -0.0000000), wk = 0.0030581 k( 123) = ( 0.0192308 0.0333087 -0.0000000), wk = 0.0030581 k( 124) = ( 0.0128205 0.0222058 -0.0000000), wk = 0.0030581 k( 125) = ( 0.0064103 0.0111029 -0.0000000), wk = 0.0030581 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 127) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 128) = ( 0.0000000 0.0000000 0.0124691), wk = 0.0030581 k( 129) = ( 0.0000000 0.0000000 0.0249383), wk = 0.0030581 k( 130) = ( 0.0000000 0.0000000 0.0374074), wk = 0.0030581 k( 131) = ( 0.0000000 0.0000000 0.0498765), wk = 0.0030581 k( 132) = ( 0.0000000 0.0000000 0.0623457), wk = 0.0030581 k( 133) = ( 0.0000000 0.0000000 0.0748148), wk = 0.0030581 k( 134) = ( 0.0000000 0.0000000 0.0872839), wk = 0.0030581 k( 135) = ( 0.0000000 0.0000000 0.0997531), wk = 0.0030581 k( 136) = ( 0.0000000 0.0000000 0.1122222), wk = 0.0030581 k( 137) = ( 0.0000000 0.0000000 0.1246914), wk = 0.0030581 k( 138) = ( 0.0000000 0.0000000 0.1371605), wk = 0.0030581 k( 139) = ( 0.0000000 0.0000000 0.1496296), wk = 0.0030581 k( 140) = ( 0.0000000 0.0000000 0.1620988), wk = 0.0030581 k( 141) = ( 0.0000000 0.0000000 0.1745679), wk = 0.0030581 k( 142) = ( 0.0000000 0.0000000 0.1870370), wk = 0.0030581 k( 143) = ( 0.0000000 0.0000000 0.1995062), wk = 0.0030581 k( 144) = ( 0.0000000 0.0000000 0.2119753), wk = 0.0030581 k( 145) = ( 0.0000000 0.0000000 0.2244444), wk = 0.0030581 k( 146) = ( 0.0000000 0.0000000 0.2369136), wk = 0.0030581 k( 147) = ( 0.0000000 0.0000000 0.2493827), wk = 0.0030581 k( 148) = ( 0.0000000 0.0000000 0.2618519), wk = 0.0030581 k( 149) = ( 0.0000000 0.0000000 0.2743210), wk = 0.0030581 k( 150) = ( 0.0000000 0.0000000 0.2867901), wk = 0.0030581 k( 151) = ( 0.0000000 0.0000000 0.2992593), wk = 0.0030581 k( 152) = ( 0.0000000 0.0000000 0.2992593), wk = 0.0030581 k( 153) = ( 0.0111111 0.0064150 0.2992593), wk = 0.0030581 k( 154) = ( 0.0222222 0.0128300 0.2992593), wk = 0.0030581 k( 155) = ( 0.0333333 0.0192450 0.2992593), wk = 0.0030581 k( 156) = ( 0.0444444 0.0256600 0.2992593), wk = 0.0030581 k( 157) = ( 0.0555556 0.0320750 0.2992593), wk = 0.0030581 k( 158) = ( 0.0666667 0.0384900 0.2992593), wk = 0.0030581 k( 159) = ( 0.0777778 0.0449050 0.2992593), wk = 0.0030581 k( 160) = ( 0.0888889 0.0513200 0.2992593), wk = 0.0030581 k( 161) = ( 0.1000000 0.0577350 0.2992593), wk = 0.0030581 k( 162) = ( 0.1111111 0.0641500 0.2992593), wk = 0.0030581 k( 163) = ( 0.1222222 0.0705650 0.2992593), wk = 0.0030581 k( 164) = ( 0.1333333 0.0769800 0.2992593), wk = 0.0030581 k( 165) = ( 0.1444444 0.0833950 0.2992593), wk = 0.0030581 k( 166) = ( 0.1555556 0.0898100 0.2992593), wk = 0.0030581 k( 167) = ( 0.1666667 0.0962250 0.2992593), wk = 0.0030581 k( 168) = ( 0.1777778 0.1026400 0.2992593), wk = 0.0030581 k( 169) = ( 0.1888889 0.1090551 0.2992593), wk = 0.0030581 k( 170) = ( 0.2000000 0.1154701 0.2992593), wk = 0.0030581 k( 171) = ( 0.2111111 0.1218851 0.2992593), wk = 0.0030581 k( 172) = ( 0.2222222 0.1283001 0.2992593), wk = 0.0030581 k( 173) = ( 0.2333333 0.1347151 0.2992593), wk = 0.0030581 k( 174) = ( 0.2444444 0.1411301 0.2992593), wk = 0.0030581 k( 175) = ( 0.2555556 0.1475451 0.2992593), wk = 0.0030581 k( 176) = ( 0.2666667 0.1539601 0.2992593), wk = 0.0030581 k( 177) = ( 0.2777778 0.1603751 0.2992593), wk = 0.0030581 k( 178) = ( 0.2888889 0.1667901 0.2992593), wk = 0.0030581 k( 179) = ( 0.3000000 0.1732051 0.2992593), wk = 0.0030581 k( 180) = ( 0.3111111 0.1796201 0.2992593), wk = 0.0030581 k( 181) = ( 0.3222222 0.1860351 0.2992593), wk = 0.0030581 k( 182) = ( 0.3333333 0.1924501 0.2992593), wk = 0.0030581 k( 183) = ( 0.3444444 0.1988651 0.2992593), wk = 0.0030581 k( 184) = ( 0.3555556 0.2052801 0.2992593), wk = 0.0030581 k( 185) = ( 0.3666667 0.2116951 0.2992593), wk = 0.0030581 k( 186) = ( 0.3777778 0.2181101 0.2992593), wk = 0.0030581 k( 187) = ( 0.3888889 0.2245251 0.2992593), wk = 0.0030581 k( 188) = ( 0.4000000 0.2309401 0.2992593), wk = 0.0030581 k( 189) = ( 0.4111111 0.2373551 0.2992593), wk = 0.0030581 k( 190) = ( 0.4222222 0.2437701 0.2992593), wk = 0.0030581 k( 191) = ( 0.4333333 0.2501851 0.2992593), wk = 0.0030581 k( 192) = ( 0.4444444 0.2566001 0.2992593), wk = 0.0030581 k( 193) = ( 0.4555556 0.2630151 0.2992593), wk = 0.0030581 k( 194) = ( 0.4666667 0.2694301 0.2992593), wk = 0.0030581 k( 195) = ( 0.4777778 0.2758451 0.2992593), wk = 0.0030581 k( 196) = ( 0.4888889 0.2822601 0.2992593), wk = 0.0030581 k( 197) = ( 0.5000000 0.2886751 0.2992593), wk = 0.0030581 k( 198) = ( 0.5000000 0.2886751 0.2992593), wk = 0.0030581 k( 199) = ( 0.4935897 0.2997780 0.2992593), wk = 0.0030581 k( 200) = ( 0.4871795 0.3108809 0.2992593), wk = 0.0030581 k( 201) = ( 0.4807692 0.3219838 0.2992593), wk = 0.0030581 k( 202) = ( 0.4743590 0.3330867 0.2992593), wk = 0.0030581 k( 203) = ( 0.4679487 0.3441896 0.2992593), wk = 0.0030581 k( 204) = ( 0.4615385 0.3552925 0.2992593), wk = 0.0030581 k( 205) = ( 0.4551282 0.3663954 0.2992593), wk = 0.0030581 k( 206) = ( 0.4487179 0.3774983 0.2992593), wk = 0.0030581 k( 207) = ( 0.4423077 0.3886011 0.2992593), wk = 0.0030581 k( 208) = ( 0.4358974 0.3997040 0.2992593), wk = 0.0030581 k( 209) = ( 0.4294872 0.4108069 0.2992593), wk = 0.0030581 k( 210) = ( 0.4230769 0.4219098 0.2992593), wk = 0.0030581 k( 211) = ( 0.4166667 0.4330127 0.2992593), wk = 0.0030581 k( 212) = ( 0.4102564 0.4441156 0.2992593), wk = 0.0030581 k( 213) = ( 0.4038462 0.4552185 0.2992593), wk = 0.0030581 k( 214) = ( 0.3974359 0.4663214 0.2992593), wk = 0.0030581 k( 215) = ( 0.3910256 0.4774243 0.2992593), wk = 0.0030581 k( 216) = ( 0.3846154 0.4885271 0.2992593), wk = 0.0030581 k( 217) = ( 0.3782051 0.4996300 0.2992593), wk = 0.0030581 k( 218) = ( 0.3717949 0.5107329 0.2992593), wk = 0.0030581 k( 219) = ( 0.3653846 0.5218358 0.2992593), wk = 0.0030581 k( 220) = ( 0.3589744 0.5329387 0.2992593), wk = 0.0030581 k( 221) = ( 0.3525641 0.5440416 0.2992593), wk = 0.0030581 k( 222) = ( 0.3461538 0.5551445 0.2992593), wk = 0.0030581 k( 223) = ( 0.3397436 0.5662474 0.2992593), wk = 0.0030581 k( 224) = ( 0.3333333 0.5773503 0.2992593), wk = 0.0030581 k( 225) = ( 0.3333333 0.5773503 0.2992593), wk = 0.0030581 k( 226) = ( 0.3269231 0.5662474 0.2992593), wk = 0.0030581 k( 227) = ( 0.3205128 0.5551445 0.2992593), wk = 0.0030581 k( 228) = ( 0.3141026 0.5440416 0.2992593), wk = 0.0030581 k( 229) = ( 0.3076923 0.5329387 0.2992593), wk = 0.0030581 k( 230) = ( 0.3012821 0.5218358 0.2992593), wk = 0.0030581 k( 231) = ( 0.2948718 0.5107329 0.2992593), wk = 0.0030581 k( 232) = ( 0.2884615 0.4996300 0.2992593), wk = 0.0030581 k( 233) = ( 0.2820513 0.4885271 0.2992593), wk = 0.0030581 k( 234) = ( 0.2756410 0.4774243 0.2992593), wk = 0.0030581 k( 235) = ( 0.2692308 0.4663214 0.2992593), wk = 0.0030581 k( 236) = ( 0.2628205 0.4552185 0.2992593), wk = 0.0030581 k( 237) = ( 0.2564103 0.4441156 0.2992593), wk = 0.0030581 k( 238) = ( 0.2500000 0.4330127 0.2992593), wk = 0.0030581 k( 239) = ( 0.2435897 0.4219098 0.2992593), wk = 0.0030581 k( 240) = ( 0.2371795 0.4108069 0.2992593), wk = 0.0030581 k( 241) = ( 0.2307692 0.3997040 0.2992593), wk = 0.0030581 k( 242) = ( 0.2243590 0.3886011 0.2992593), wk = 0.0030581 k( 243) = ( 0.2179487 0.3774983 0.2992593), wk = 0.0030581 k( 244) = ( 0.2115385 0.3663954 0.2992593), wk = 0.0030581 k( 245) = ( 0.2051282 0.3552925 0.2992593), wk = 0.0030581 k( 246) = ( 0.1987180 0.3441896 0.2992593), wk = 0.0030581 k( 247) = ( 0.1923077 0.3330867 0.2992593), wk = 0.0030581 k( 248) = ( 0.1858974 0.3219838 0.2992593), wk = 0.0030581 k( 249) = ( 0.1794872 0.3108809 0.2992593), wk = 0.0030581 k( 250) = ( 0.1730769 0.2997780 0.2992593), wk = 0.0030581 k( 251) = ( 0.1666667 0.2886751 0.2992593), wk = 0.0030581 k( 252) = ( 0.1602564 0.2775722 0.2992593), wk = 0.0030581 k( 253) = ( 0.1538461 0.2664693 0.2992593), wk = 0.0030581 k( 254) = ( 0.1474359 0.2553665 0.2992593), wk = 0.0030581 k( 255) = ( 0.1410256 0.2442636 0.2992593), wk = 0.0030581 k( 256) = ( 0.1346154 0.2331607 0.2992593), wk = 0.0030581 k( 257) = ( 0.1282051 0.2220578 0.2992593), wk = 0.0030581 k( 258) = ( 0.1217949 0.2109549 0.2992593), wk = 0.0030581 k( 259) = ( 0.1153846 0.1998520 0.2992593), wk = 0.0030581 k( 260) = ( 0.1089744 0.1887491 0.2992593), wk = 0.0030581 k( 261) = ( 0.1025641 0.1776462 0.2992593), wk = 0.0030581 k( 262) = ( 0.0961538 0.1665434 0.2992593), wk = 0.0030581 k( 263) = ( 0.0897436 0.1554405 0.2992593), wk = 0.0030581 k( 264) = ( 0.0833333 0.1443376 0.2992593), wk = 0.0030581 k( 265) = ( 0.0769231 0.1332347 0.2992593), wk = 0.0030581 k( 266) = ( 0.0705128 0.1221318 0.2992593), wk = 0.0030581 k( 267) = ( 0.0641026 0.1110289 0.2992593), wk = 0.0030581 k( 268) = ( 0.0576923 0.0999260 0.2992593), wk = 0.0030581 k( 269) = ( 0.0512821 0.0888231 0.2992593), wk = 0.0030581 k( 270) = ( 0.0448718 0.0777202 0.2992593), wk = 0.0030581 k( 271) = ( 0.0384615 0.0666173 0.2992593), wk = 0.0030581 k( 272) = ( 0.0320513 0.0555144 0.2992593), wk = 0.0030581 k( 273) = ( 0.0256410 0.0444116 0.2992593), wk = 0.0030581 k( 274) = ( 0.0192308 0.0333087 0.2992593), wk = 0.0030581 k( 275) = ( 0.0128205 0.0222058 0.2992593), wk = 0.0030581 k( 276) = ( 0.0064103 0.0111029 0.2992593), wk = 0.0030581 k( 277) = ( 0.0000000 0.0000000 0.2992593), wk = 0.0030581 k( 278) = ( 0.5000000 0.2886751 0.2992593), wk = 0.0030581 k( 279) = ( 0.5000000 0.2886751 0.2867901), wk = 0.0030581 k( 280) = ( 0.5000000 0.2886751 0.2743210), wk = 0.0030581 k( 281) = ( 0.5000000 0.2886751 0.2618519), wk = 0.0030581 k( 282) = ( 0.5000000 0.2886751 0.2493827), wk = 0.0030581 k( 283) = ( 0.5000000 0.2886751 0.2369136), wk = 0.0030581 k( 284) = ( 0.5000000 0.2886751 0.2244444), wk = 0.0030581 k( 285) = ( 0.5000000 0.2886751 0.2119753), wk = 0.0030581 k( 286) = ( 0.5000000 0.2886751 0.1995062), wk = 0.0030581 k( 287) = ( 0.5000000 0.2886751 0.1870370), wk = 0.0030581 k( 288) = ( 0.5000000 0.2886751 0.1745679), wk = 0.0030581 k( 289) = ( 0.5000000 0.2886751 0.1620988), wk = 0.0030581 k( 290) = ( 0.5000000 0.2886751 0.1496296), wk = 0.0030581 k( 291) = ( 0.5000000 0.2886751 0.1371605), wk = 0.0030581 k( 292) = ( 0.5000000 0.2886751 0.1246914), wk = 0.0030581 k( 293) = ( 0.5000000 0.2886751 0.1122222), wk = 0.0030581 k( 294) = ( 0.5000000 0.2886751 0.0997531), wk = 0.0030581 k( 295) = ( 0.5000000 0.2886751 0.0872839), wk = 0.0030581 k( 296) = ( 0.5000000 0.2886751 0.0748148), wk = 0.0030581 k( 297) = ( 0.5000000 0.2886751 0.0623457), wk = 0.0030581 k( 298) = ( 0.5000000 0.2886751 0.0498765), wk = 0.0030581 k( 299) = ( 0.5000000 0.2886751 0.0374074), wk = 0.0030581 k( 300) = ( 0.5000000 0.2886751 0.0249383), wk = 0.0030581 k( 301) = ( 0.5000000 0.2886751 0.0124691), wk = 0.0030581 k( 302) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0030581 k( 303) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030581 k( 304) = ( 0.3333333 0.5773503 0.0124691), wk = 0.0030581 k( 305) = ( 0.3333333 0.5773503 0.0249383), wk = 0.0030581 k( 306) = ( 0.3333333 0.5773503 0.0374074), wk = 0.0030581 k( 307) = ( 0.3333333 0.5773503 0.0498765), wk = 0.0030581 k( 308) = ( 0.3333333 0.5773503 0.0623457), wk = 0.0030581 k( 309) = ( 0.3333333 0.5773503 0.0748148), wk = 0.0030581 k( 310) = ( 0.3333333 0.5773503 0.0872839), wk = 0.0030581 k( 311) = ( 0.3333333 0.5773503 0.0997531), wk = 0.0030581 k( 312) = ( 0.3333333 0.5773503 0.1122222), wk = 0.0030581 k( 313) = ( 0.3333333 0.5773503 0.1246914), wk = 0.0030581 k( 314) = ( 0.3333333 0.5773503 0.1371605), wk = 0.0030581 k( 315) = ( 0.3333333 0.5773503 0.1496296), wk = 0.0030581 k( 316) = ( 0.3333333 0.5773503 0.1620988), wk = 0.0030581 k( 317) = ( 0.3333333 0.5773503 0.1745679), wk = 0.0030581 k( 318) = ( 0.3333333 0.5773503 0.1870370), wk = 0.0030581 k( 319) = ( 0.3333333 0.5773503 0.1995062), wk = 0.0030581 k( 320) = ( 0.3333333 0.5773503 0.2119753), wk = 0.0030581 k( 321) = ( 0.3333333 0.5773503 0.2244444), wk = 0.0030581 k( 322) = ( 0.3333333 0.5773503 0.2369136), wk = 0.0030581 k( 323) = ( 0.3333333 0.5773503 0.2493827), wk = 0.0030581 k( 324) = ( 0.3333333 0.5773503 0.2618519), wk = 0.0030581 k( 325) = ( 0.3333333 0.5773503 0.2743210), wk = 0.0030581 k( 326) = ( 0.3333333 0.5773503 0.2867901), wk = 0.0030581 k( 327) = ( 0.3333333 0.5773503 0.2992593), wk = 0.0030581 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 2) = ( 0.0111111 -0.0000000 0.0000000), wk = 0.0030581 k( 3) = ( 0.0222222 -0.0000000 0.0000000), wk = 0.0030581 k( 4) = ( 0.0333333 0.0000000 0.0000000), wk = 0.0030581 k( 5) = ( 0.0444444 -0.0000000 0.0000000), wk = 0.0030581 k( 6) = ( 0.0555556 -0.0000000 0.0000000), wk = 0.0030581 k( 7) = ( 0.0666667 0.0000000 0.0000000), wk = 0.0030581 k( 8) = ( 0.0777778 0.0000000 0.0000000), wk = 0.0030581 k( 9) = ( 0.0888889 -0.0000000 0.0000000), wk = 0.0030581 k( 10) = ( 0.1000000 -0.0000000 0.0000000), wk = 0.0030581 k( 11) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0030581 k( 12) = ( 0.1222222 -0.0000000 -0.0000000), wk = 0.0030581 k( 13) = ( 0.1333333 0.0000000 0.0000000), wk = 0.0030581 k( 14) = ( 0.1444444 0.0000000 0.0000000), wk = 0.0030581 k( 15) = ( 0.1555556 0.0000000 0.0000000), wk = 0.0030581 k( 16) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0030581 k( 17) = ( 0.1777778 -0.0000000 0.0000000), wk = 0.0030581 k( 18) = ( 0.1888889 0.0000000 -0.0000000), wk = 0.0030581 k( 19) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0030581 k( 20) = ( 0.2111111 0.0000000 0.0000000), wk = 0.0030581 k( 21) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0030581 k( 22) = ( 0.2333333 -0.0000000 -0.0000000), wk = 0.0030581 k( 23) = ( 0.2444444 -0.0000000 -0.0000000), wk = 0.0030581 k( 24) = ( 0.2555556 0.0000000 0.0000000), wk = 0.0030581 k( 25) = ( 0.2666667 0.0000000 0.0000000), wk = 0.0030581 k( 26) = ( 0.2777778 0.0000000 0.0000000), wk = 0.0030581 k( 27) = ( 0.2888889 -0.0000000 -0.0000000), wk = 0.0030581 k( 28) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0030581 k( 29) = ( 0.3111111 -0.0000000 -0.0000000), wk = 0.0030581 k( 30) = ( 0.3222222 0.0000000 0.0000000), wk = 0.0030581 k( 31) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0030581 k( 32) = ( 0.3444444 -0.0000000 -0.0000000), wk = 0.0030581 k( 33) = ( 0.3555556 -0.0000000 0.0000000), wk = 0.0030581 k( 34) = ( 0.3666667 -0.0000000 0.0000000), wk = 0.0030581 k( 35) = ( 0.3777778 0.0000000 -0.0000000), wk = 0.0030581 k( 36) = ( 0.3888889 0.0000000 0.0000000), wk = 0.0030581 k( 37) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0030581 k( 38) = ( 0.4111111 0.0000000 0.0000000), wk = 0.0030581 k( 39) = ( 0.4222222 0.0000000 0.0000000), wk = 0.0030581 k( 40) = ( 0.4333333 0.0000000 0.0000000), wk = 0.0030581 k( 41) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0030581 k( 42) = ( 0.4555556 0.0000000 0.0000000), wk = 0.0030581 k( 43) = ( 0.4666667 -0.0000000 0.0000000), wk = 0.0030581 k( 44) = ( 0.4777778 -0.0000000 -0.0000000), wk = 0.0030581 k( 45) = ( 0.4888889 -0.0000000 0.0000000), wk = 0.0030581 k( 46) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030581 k( 47) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030581 k( 48) = ( 0.4935897 0.0128205 0.0000000), wk = 0.0030581 k( 49) = ( 0.4871795 0.0256410 0.0000000), wk = 0.0030581 k( 50) = ( 0.4807692 0.0384615 0.0000000), wk = 0.0030581 k( 51) = ( 0.4743590 0.0512821 0.0000000), wk = 0.0030581 k( 52) = ( 0.4679487 0.0641026 0.0000000), wk = 0.0030581 k( 53) = ( 0.4615385 0.0769231 -0.0000000), wk = 0.0030581 k( 54) = ( 0.4551282 0.0897436 0.0000000), wk = 0.0030581 k( 55) = ( 0.4487179 0.1025641 0.0000000), wk = 0.0030581 k( 56) = ( 0.4423077 0.1153846 -0.0000000), wk = 0.0030581 k( 57) = ( 0.4358974 0.1282051 0.0000000), wk = 0.0030581 k( 58) = ( 0.4294872 0.1410256 0.0000000), wk = 0.0030581 k( 59) = ( 0.4230769 0.1538461 0.0000000), wk = 0.0030581 k( 60) = ( 0.4166667 0.1666667 0.0000000), wk = 0.0030581 k( 61) = ( 0.4102564 0.1794872 0.0000000), wk = 0.0030581 k( 62) = ( 0.4038462 0.1923077 0.0000000), wk = 0.0030581 k( 63) = ( 0.3974359 0.2051282 -0.0000000), wk = 0.0030581 k( 64) = ( 0.3910256 0.2179487 -0.0000000), wk = 0.0030581 k( 65) = ( 0.3846154 0.2307692 0.0000000), wk = 0.0030581 k( 66) = ( 0.3782051 0.2435897 0.0000000), wk = 0.0030581 k( 67) = ( 0.3717949 0.2564103 0.0000000), wk = 0.0030581 k( 68) = ( 0.3653846 0.2692308 0.0000000), wk = 0.0030581 k( 69) = ( 0.3589744 0.2820513 0.0000000), wk = 0.0030581 k( 70) = ( 0.3525641 0.2948718 0.0000000), wk = 0.0030581 k( 71) = ( 0.3461538 0.3076923 0.0000000), wk = 0.0030581 k( 72) = ( 0.3397436 0.3205128 0.0000000), wk = 0.0030581 k( 73) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0030581 k( 74) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0030581 k( 75) = ( 0.3269231 0.3269231 0.0000000), wk = 0.0030581 k( 76) = ( 0.3205128 0.3205128 0.0000000), wk = 0.0030581 k( 77) = ( 0.3141026 0.3141026 0.0000000), wk = 0.0030581 k( 78) = ( 0.3076923 0.3076923 -0.0000000), wk = 0.0030581 k( 79) = ( 0.3012821 0.3012821 0.0000000), wk = 0.0030581 k( 80) = ( 0.2948718 0.2948718 0.0000000), wk = 0.0030581 k( 81) = ( 0.2884615 0.2884615 -0.0000000), wk = 0.0030581 k( 82) = ( 0.2820513 0.2820513 0.0000000), wk = 0.0030581 k( 83) = ( 0.2756410 0.2756410 0.0000000), wk = 0.0030581 k( 84) = ( 0.2692308 0.2692308 0.0000000), wk = 0.0030581 k( 85) = ( 0.2628205 0.2628205 -0.0000000), wk = 0.0030581 k( 86) = ( 0.2564103 0.2564103 -0.0000000), wk = 0.0030581 k( 87) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0030581 k( 88) = ( 0.2435897 0.2435897 0.0000000), wk = 0.0030581 k( 89) = ( 0.2371795 0.2371795 0.0000000), wk = 0.0030581 k( 90) = ( 0.2307692 0.2307692 0.0000000), wk = 0.0030581 k( 91) = ( 0.2243590 0.2243590 0.0000000), wk = 0.0030581 k( 92) = ( 0.2179487 0.2179487 -0.0000000), wk = 0.0030581 k( 93) = ( 0.2115385 0.2115385 -0.0000000), wk = 0.0030581 k( 94) = ( 0.2051282 0.2051282 0.0000000), wk = 0.0030581 k( 95) = ( 0.1987180 0.1987180 0.0000000), wk = 0.0030581 k( 96) = ( 0.1923077 0.1923077 0.0000000), wk = 0.0030581 k( 97) = ( 0.1858974 0.1858974 0.0000000), wk = 0.0030581 k( 98) = ( 0.1794872 0.1794872 -0.0000000), wk = 0.0030581 k( 99) = ( 0.1730769 0.1730769 0.0000000), wk = 0.0030581 k( 100) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0030581 k( 101) = ( 0.1602564 0.1602564 0.0000000), wk = 0.0030581 k( 102) = ( 0.1538461 0.1538462 0.0000000), wk = 0.0030581 k( 103) = ( 0.1474359 0.1474359 -0.0000000), wk = 0.0030581 k( 104) = ( 0.1410256 0.1410256 0.0000000), wk = 0.0030581 k( 105) = ( 0.1346154 0.1346154 0.0000000), wk = 0.0030581 k( 106) = ( 0.1282051 0.1282051 -0.0000000), wk = 0.0030581 k( 107) = ( 0.1217949 0.1217949 0.0000000), wk = 0.0030581 k( 108) = ( 0.1153846 0.1153846 0.0000000), wk = 0.0030581 k( 109) = ( 0.1089744 0.1089744 -0.0000000), wk = 0.0030581 k( 110) = ( 0.1025641 0.1025641 0.0000000), wk = 0.0030581 k( 111) = ( 0.0961538 0.0961538 -0.0000000), wk = 0.0030581 k( 112) = ( 0.0897436 0.0897436 -0.0000000), wk = 0.0030581 k( 113) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0030581 k( 114) = ( 0.0769231 0.0769231 0.0000000), wk = 0.0030581 k( 115) = ( 0.0705128 0.0705128 0.0000000), wk = 0.0030581 k( 116) = ( 0.0641026 0.0641026 0.0000000), wk = 0.0030581 k( 117) = ( 0.0576923 0.0576923 0.0000000), wk = 0.0030581 k( 118) = ( 0.0512821 0.0512821 0.0000000), wk = 0.0030581 k( 119) = ( 0.0448718 0.0448718 0.0000000), wk = 0.0030581 k( 120) = ( 0.0384615 0.0384615 0.0000000), wk = 0.0030581 k( 121) = ( 0.0320513 0.0320513 0.0000000), wk = 0.0030581 k( 122) = ( 0.0256410 0.0256410 0.0000000), wk = 0.0030581 k( 123) = ( 0.0192308 0.0192308 0.0000000), wk = 0.0030581 k( 124) = ( 0.0128205 0.0128205 0.0000000), wk = 0.0030581 k( 125) = ( 0.0064103 0.0064103 0.0000000), wk = 0.0030581 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 127) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 128) = ( 0.0000000 0.0000000 0.0208333), wk = 0.0030581 k( 129) = ( 0.0000000 0.0000000 0.0416667), wk = 0.0030581 k( 130) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0030581 k( 131) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0030581 k( 132) = ( 0.0000000 0.0000000 0.1041667), wk = 0.0030581 k( 133) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0030581 k( 134) = ( 0.0000000 0.0000000 0.1458333), wk = 0.0030581 k( 135) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0030581 k( 136) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0030581 k( 137) = ( 0.0000000 0.0000000 0.2083333), wk = 0.0030581 k( 138) = ( 0.0000000 0.0000000 0.2291667), wk = 0.0030581 k( 139) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0030581 k( 140) = ( 0.0000000 0.0000000 0.2708333), wk = 0.0030581 k( 141) = ( 0.0000000 0.0000000 0.2916667), wk = 0.0030581 k( 142) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0030581 k( 143) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0030581 k( 144) = ( 0.0000000 0.0000000 0.3541667), wk = 0.0030581 k( 145) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0030581 k( 146) = ( 0.0000000 0.0000000 0.3958333), wk = 0.0030581 k( 147) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0030581 k( 148) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0030581 k( 149) = ( 0.0000000 0.0000000 0.4583333), wk = 0.0030581 k( 150) = ( 0.0000000 0.0000000 0.4791667), wk = 0.0030581 k( 151) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030581 k( 152) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030581 k( 153) = ( 0.0111111 -0.0000000 0.5000000), wk = 0.0030581 k( 154) = ( 0.0222222 -0.0000000 0.5000000), wk = 0.0030581 k( 155) = ( 0.0333333 0.0000000 0.5000000), wk = 0.0030581 k( 156) = ( 0.0444444 -0.0000000 0.5000000), wk = 0.0030581 k( 157) = ( 0.0555556 -0.0000000 0.5000000), wk = 0.0030581 k( 158) = ( 0.0666667 0.0000000 0.5000000), wk = 0.0030581 k( 159) = ( 0.0777778 0.0000000 0.5000000), wk = 0.0030581 k( 160) = ( 0.0888889 -0.0000000 0.5000000), wk = 0.0030581 k( 161) = ( 0.1000000 -0.0000000 0.5000000), wk = 0.0030581 k( 162) = ( 0.1111111 -0.0000000 0.5000000), wk = 0.0030581 k( 163) = ( 0.1222222 -0.0000000 0.5000000), wk = 0.0030581 k( 164) = ( 0.1333333 0.0000000 0.5000000), wk = 0.0030581 k( 165) = ( 0.1444444 0.0000000 0.5000000), wk = 0.0030581 k( 166) = ( 0.1555556 0.0000000 0.5000000), wk = 0.0030581 k( 167) = ( 0.1666667 -0.0000000 0.5000000), wk = 0.0030581 k( 168) = ( 0.1777778 -0.0000000 0.5000000), wk = 0.0030581 k( 169) = ( 0.1888889 0.0000000 0.5000000), wk = 0.0030581 k( 170) = ( 0.2000000 -0.0000000 0.5000000), wk = 0.0030581 k( 171) = ( 0.2111111 0.0000000 0.5000000), wk = 0.0030581 k( 172) = ( 0.2222222 -0.0000000 0.5000000), wk = 0.0030581 k( 173) = ( 0.2333333 -0.0000000 0.5000000), wk = 0.0030581 k( 174) = ( 0.2444444 -0.0000000 0.5000000), wk = 0.0030581 k( 175) = ( 0.2555556 0.0000000 0.5000000), wk = 0.0030581 k( 176) = ( 0.2666667 0.0000000 0.5000000), wk = 0.0030581 k( 177) = ( 0.2777778 0.0000000 0.5000000), wk = 0.0030581 k( 178) = ( 0.2888889 -0.0000000 0.5000000), wk = 0.0030581 k( 179) = ( 0.3000000 0.0000000 0.5000000), wk = 0.0030581 k( 180) = ( 0.3111111 -0.0000000 0.5000000), wk = 0.0030581 k( 181) = ( 0.3222222 0.0000000 0.5000000), wk = 0.0030581 k( 182) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0030581 k( 183) = ( 0.3444444 -0.0000000 0.5000000), wk = 0.0030581 k( 184) = ( 0.3555556 -0.0000000 0.5000000), wk = 0.0030581 k( 185) = ( 0.3666667 -0.0000000 0.5000000), wk = 0.0030581 k( 186) = ( 0.3777778 0.0000000 0.5000000), wk = 0.0030581 k( 187) = ( 0.3888889 0.0000000 0.5000000), wk = 0.0030581 k( 188) = ( 0.4000000 -0.0000000 0.5000000), wk = 0.0030581 k( 189) = ( 0.4111111 0.0000000 0.5000000), wk = 0.0030581 k( 190) = ( 0.4222222 0.0000000 0.5000000), wk = 0.0030581 k( 191) = ( 0.4333333 0.0000000 0.5000000), wk = 0.0030581 k( 192) = ( 0.4444444 -0.0000000 0.5000000), wk = 0.0030581 k( 193) = ( 0.4555556 0.0000000 0.5000000), wk = 0.0030581 k( 194) = ( 0.4666667 -0.0000000 0.5000000), wk = 0.0030581 k( 195) = ( 0.4777778 -0.0000000 0.5000000), wk = 0.0030581 k( 196) = ( 0.4888889 -0.0000000 0.5000000), wk = 0.0030581 k( 197) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030581 k( 198) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030581 k( 199) = ( 0.4935897 0.0128205 0.5000000), wk = 0.0030581 k( 200) = ( 0.4871795 0.0256410 0.5000000), wk = 0.0030581 k( 201) = ( 0.4807692 0.0384615 0.5000000), wk = 0.0030581 k( 202) = ( 0.4743590 0.0512821 0.5000000), wk = 0.0030581 k( 203) = ( 0.4679487 0.0641026 0.5000000), wk = 0.0030581 k( 204) = ( 0.4615385 0.0769231 0.5000000), wk = 0.0030581 k( 205) = ( 0.4551282 0.0897436 0.5000000), wk = 0.0030581 k( 206) = ( 0.4487179 0.1025641 0.5000000), wk = 0.0030581 k( 207) = ( 0.4423077 0.1153846 0.5000000), wk = 0.0030581 k( 208) = ( 0.4358974 0.1282051 0.5000000), wk = 0.0030581 k( 209) = ( 0.4294872 0.1410256 0.5000000), wk = 0.0030581 k( 210) = ( 0.4230769 0.1538461 0.5000000), wk = 0.0030581 k( 211) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0030581 k( 212) = ( 0.4102564 0.1794872 0.5000000), wk = 0.0030581 k( 213) = ( 0.4038462 0.1923077 0.5000000), wk = 0.0030581 k( 214) = ( 0.3974359 0.2051282 0.5000000), wk = 0.0030581 k( 215) = ( 0.3910256 0.2179487 0.5000000), wk = 0.0030581 k( 216) = ( 0.3846154 0.2307692 0.5000000), wk = 0.0030581 k( 217) = ( 0.3782051 0.2435897 0.5000000), wk = 0.0030581 k( 218) = ( 0.3717949 0.2564103 0.5000000), wk = 0.0030581 k( 219) = ( 0.3653846 0.2692308 0.5000000), wk = 0.0030581 k( 220) = ( 0.3589744 0.2820513 0.5000000), wk = 0.0030581 k( 221) = ( 0.3525641 0.2948718 0.5000000), wk = 0.0030581 k( 222) = ( 0.3461538 0.3076923 0.5000000), wk = 0.0030581 k( 223) = ( 0.3397436 0.3205128 0.5000000), wk = 0.0030581 k( 224) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0030581 k( 225) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0030581 k( 226) = ( 0.3269231 0.3269231 0.5000000), wk = 0.0030581 k( 227) = ( 0.3205128 0.3205128 0.5000000), wk = 0.0030581 k( 228) = ( 0.3141026 0.3141026 0.5000000), wk = 0.0030581 k( 229) = ( 0.3076923 0.3076923 0.5000000), wk = 0.0030581 k( 230) = ( 0.3012821 0.3012821 0.5000000), wk = 0.0030581 k( 231) = ( 0.2948718 0.2948718 0.5000000), wk = 0.0030581 k( 232) = ( 0.2884615 0.2884615 0.5000000), wk = 0.0030581 k( 233) = ( 0.2820513 0.2820513 0.5000000), wk = 0.0030581 k( 234) = ( 0.2756410 0.2756410 0.5000000), wk = 0.0030581 k( 235) = ( 0.2692308 0.2692308 0.5000000), wk = 0.0030581 k( 236) = ( 0.2628205 0.2628205 0.5000000), wk = 0.0030581 k( 237) = ( 0.2564103 0.2564103 0.5000000), wk = 0.0030581 k( 238) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0030581 k( 239) = ( 0.2435897 0.2435897 0.5000000), wk = 0.0030581 k( 240) = ( 0.2371795 0.2371795 0.5000000), wk = 0.0030581 k( 241) = ( 0.2307692 0.2307692 0.5000000), wk = 0.0030581 k( 242) = ( 0.2243590 0.2243590 0.5000000), wk = 0.0030581 k( 243) = ( 0.2179487 0.2179487 0.5000000), wk = 0.0030581 k( 244) = ( 0.2115385 0.2115385 0.5000000), wk = 0.0030581 k( 245) = ( 0.2051282 0.2051282 0.5000000), wk = 0.0030581 k( 246) = ( 0.1987180 0.1987180 0.5000000), wk = 0.0030581 k( 247) = ( 0.1923077 0.1923077 0.5000000), wk = 0.0030581 k( 248) = ( 0.1858974 0.1858974 0.5000000), wk = 0.0030581 k( 249) = ( 0.1794872 0.1794872 0.5000000), wk = 0.0030581 k( 250) = ( 0.1730769 0.1730769 0.5000000), wk = 0.0030581 k( 251) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0030581 k( 252) = ( 0.1602564 0.1602564 0.5000000), wk = 0.0030581 k( 253) = ( 0.1538461 0.1538462 0.5000000), wk = 0.0030581 k( 254) = ( 0.1474359 0.1474359 0.5000000), wk = 0.0030581 k( 255) = ( 0.1410256 0.1410256 0.5000000), wk = 0.0030581 k( 256) = ( 0.1346154 0.1346154 0.5000000), wk = 0.0030581 k( 257) = ( 0.1282051 0.1282051 0.5000000), wk = 0.0030581 k( 258) = ( 0.1217949 0.1217949 0.5000000), wk = 0.0030581 k( 259) = ( 0.1153846 0.1153846 0.5000000), wk = 0.0030581 k( 260) = ( 0.1089744 0.1089744 0.5000000), wk = 0.0030581 k( 261) = ( 0.1025641 0.1025641 0.5000000), wk = 0.0030581 k( 262) = ( 0.0961538 0.0961538 0.5000000), wk = 0.0030581 k( 263) = ( 0.0897436 0.0897436 0.5000000), wk = 0.0030581 k( 264) = ( 0.0833333 0.0833333 0.5000000), wk = 0.0030581 k( 265) = ( 0.0769231 0.0769231 0.5000000), wk = 0.0030581 k( 266) = ( 0.0705128 0.0705128 0.5000000), wk = 0.0030581 k( 267) = ( 0.0641026 0.0641026 0.5000000), wk = 0.0030581 k( 268) = ( 0.0576923 0.0576923 0.5000000), wk = 0.0030581 k( 269) = ( 0.0512821 0.0512821 0.5000000), wk = 0.0030581 k( 270) = ( 0.0448718 0.0448718 0.5000000), wk = 0.0030581 k( 271) = ( 0.0384615 0.0384615 0.5000000), wk = 0.0030581 k( 272) = ( 0.0320513 0.0320513 0.5000000), wk = 0.0030581 k( 273) = ( 0.0256410 0.0256410 0.5000000), wk = 0.0030581 k( 274) = ( 0.0192308 0.0192308 0.5000000), wk = 0.0030581 k( 275) = ( 0.0128205 0.0128205 0.5000000), wk = 0.0030581 k( 276) = ( 0.0064103 0.0064103 0.5000000), wk = 0.0030581 k( 277) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030581 k( 278) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030581 k( 279) = ( 0.5000000 0.0000000 0.4791667), wk = 0.0030581 k( 280) = ( 0.5000000 0.0000000 0.4583333), wk = 0.0030581 k( 281) = ( 0.5000000 0.0000000 0.4375000), wk = 0.0030581 k( 282) = ( 0.5000000 0.0000000 0.4166667), wk = 0.0030581 k( 283) = ( 0.5000000 0.0000000 0.3958333), wk = 0.0030581 k( 284) = ( 0.5000000 0.0000000 0.3750000), wk = 0.0030581 k( 285) = ( 0.5000000 0.0000000 0.3541667), wk = 0.0030581 k( 286) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0030581 k( 287) = ( 0.5000000 0.0000000 0.3125000), wk = 0.0030581 k( 288) = ( 0.5000000 0.0000000 0.2916667), wk = 0.0030581 k( 289) = ( 0.5000000 0.0000000 0.2708333), wk = 0.0030581 k( 290) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0030581 k( 291) = ( 0.5000000 0.0000000 0.2291667), wk = 0.0030581 k( 292) = ( 0.5000000 0.0000000 0.2083333), wk = 0.0030581 k( 293) = ( 0.5000000 0.0000000 0.1875000), wk = 0.0030581 k( 294) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0030581 k( 295) = ( 0.5000000 0.0000000 0.1458333), wk = 0.0030581 k( 296) = ( 0.5000000 0.0000000 0.1250000), wk = 0.0030581 k( 297) = ( 0.5000000 0.0000000 0.1041667), wk = 0.0030581 k( 298) = ( 0.5000000 0.0000000 0.0833333), wk = 0.0030581 k( 299) = ( 0.5000000 0.0000000 0.0625000), wk = 0.0030581 k( 300) = ( 0.5000000 0.0000000 0.0416667), wk = 0.0030581 k( 301) = ( 0.5000000 0.0000000 0.0208333), wk = 0.0030581 k( 302) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030581 k( 303) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0030581 k( 304) = ( 0.3333333 0.3333333 0.0208333), wk = 0.0030581 k( 305) = ( 0.3333333 0.3333333 0.0416667), wk = 0.0030581 k( 306) = ( 0.3333333 0.3333333 0.0625000), wk = 0.0030581 k( 307) = ( 0.3333333 0.3333333 0.0833333), wk = 0.0030581 k( 308) = ( 0.3333333 0.3333333 0.1041667), wk = 0.0030581 k( 309) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0030581 k( 310) = ( 0.3333333 0.3333333 0.1458333), wk = 0.0030581 k( 311) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0030581 k( 312) = ( 0.3333333 0.3333333 0.1875000), wk = 0.0030581 k( 313) = ( 0.3333333 0.3333333 0.2083333), wk = 0.0030581 k( 314) = ( 0.3333333 0.3333333 0.2291667), wk = 0.0030581 k( 315) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0030581 k( 316) = ( 0.3333333 0.3333333 0.2708333), wk = 0.0030581 k( 317) = ( 0.3333333 0.3333333 0.2916667), wk = 0.0030581 k( 318) = ( 0.3333333 0.3333333 0.3125000), wk = 0.0030581 k( 319) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0030581 k( 320) = ( 0.3333333 0.3333333 0.3541667), wk = 0.0030581 k( 321) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0030581 k( 322) = ( 0.3333333 0.3333333 0.3958333), wk = 0.0030581 k( 323) = ( 0.3333333 0.3333333 0.4166667), wk = 0.0030581 k( 324) = ( 0.3333333 0.3333333 0.4375000), wk = 0.0030581 k( 325) = ( 0.3333333 0.3333333 0.4583333), wk = 0.0030581 k( 326) = ( 0.3333333 0.3333333 0.4791667), wk = 0.0030581 k( 327) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0030581 Dense grid: 40017 G-vectors FFT dimensions: ( 40, 40, 64) Smooth grid: 27223 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 92, 30) NL pseudopotentials 0.07 Mb ( 46, 102) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 555) G-vector shells 0.00 Mb ( 262) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 92, 120) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.09 Mb ( 102, 2, 30) The potential is recalculated from file : ./FeI2.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.5 secs Computing kpt #: 2 total cpu time spent up to now is 2.8 secs Computing kpt #: 3 total cpu time spent up to now is 3.0 secs Computing kpt #: 4 total cpu time spent up to now is 3.3 secs Computing kpt #: 5 total cpu time spent up to now is 3.6 secs Computing kpt #: 6 total cpu time spent up to now is 3.9 secs Computing kpt #: 7 total cpu time spent up to now is 4.2 secs Computing kpt #: 8 total cpu time spent up to now is 4.5 secs Computing kpt #: 9 total cpu time spent up to now is 4.8 secs Computing kpt #: 10 total cpu time spent up to now is 5.1 secs Computing kpt #: 11 total cpu time spent up to now is 5.6 secs Computing kpt #: 12 total cpu time spent up to now is 5.9 secs Computing kpt #: 13 total cpu time spent up to now is 6.2 secs Computing kpt #: 14 total cpu time spent up to now is 6.6 secs Computing kpt #: 15 total cpu time spent up to now is 6.9 secs Computing kpt #: 16 total cpu time spent up to now is 7.3 secs Computing kpt #: 17 total cpu time spent up to now is 7.6 secs Computing kpt #: 18 total cpu time spent up to now is 7.9 secs Computing kpt #: 19 total cpu time spent up to now is 8.2 secs Computing kpt #: 20 total cpu time spent up to now is 8.6 secs Computing kpt #: 21 total cpu time spent up to now is 9.0 secs Computing kpt #: 22 total cpu time spent up to now is 9.5 secs Computing kpt #: 23 total cpu time spent up to now is 9.9 secs Computing kpt #: 24 total cpu time spent up to now is 10.3 secs Computing kpt #: 25 total cpu time spent up to now is 10.7 secs Computing kpt #: 26 total cpu time spent up to now is 11.0 secs Computing kpt #: 27 total cpu time spent up to now is 11.5 secs Computing kpt #: 28 total cpu time spent up to now is 11.8 secs Computing kpt #: 29 total cpu time spent up to now is 12.1 secs Computing kpt #: 30 total cpu time spent up to now is 12.4 secs Computing kpt #: 31 total cpu time spent up to now is 12.8 secs Computing kpt #: 32 total cpu time spent up to now is 13.1 secs Computing kpt #: 33 total cpu time spent up to now is 13.4 secs Computing kpt #: 34 total cpu time spent up to now is 13.7 secs Computing kpt #: 35 total cpu time spent up to now is 14.0 secs Computing kpt #: 36 total cpu time spent up to now is 14.4 secs Computing kpt #: 37 total cpu time spent up to now is 14.7 secs Computing kpt #: 38 total cpu time spent up to now is 15.0 secs Computing kpt #: 39 total cpu time spent up to now is 15.4 secs Computing kpt #: 40 total cpu time spent up to now is 15.7 secs Computing kpt #: 41 total cpu time spent up to now is 16.0 secs Computing kpt #: 42 total cpu time spent up to now is 16.3 secs Computing kpt #: 43 total cpu time spent up to now is 16.6 secs Computing kpt #: 44 total cpu time spent up to now is 17.0 secs Computing kpt #: 45 total cpu time spent up to now is 17.3 secs Computing kpt #: 46 total cpu time spent up to now is 17.6 secs Computing kpt #: 47 total cpu time spent up to now is 17.9 secs Computing kpt #: 48 total cpu time spent up to now is 18.2 secs Computing kpt #: 49 total cpu time spent up to now is 18.6 secs Computing kpt #: 50 total cpu time spent up to now is 18.9 secs Computing kpt #: 51 total cpu time spent up to now is 19.2 secs Computing kpt #: 52 total cpu time spent up to now is 19.5 secs Computing kpt #: 53 total cpu time spent up to now is 19.8 secs Computing kpt #: 54 total cpu time spent up to now is 20.2 secs Computing kpt #: 55 total cpu time spent up to now is 20.5 secs Computing kpt #: 56 total cpu time spent up to now is 20.8 secs Computing kpt #: 57 total cpu time spent up to now is 21.2 secs Computing kpt #: 58 total cpu time spent up to now is 21.6 secs Computing kpt #: 59 total cpu time spent up to now is 22.0 secs Computing kpt #: 60 total cpu time spent up to now is 22.5 secs Computing kpt #: 61 total cpu time spent up to now is 22.9 secs Computing kpt #: 62 total cpu time spent up to now is 23.3 secs Computing kpt #: 63 total cpu time spent up to now is 23.7 secs Computing kpt #: 64 total cpu time spent up to now is 24.4 secs Computing kpt #: 65 total cpu time spent up to now is 24.9 secs Computing kpt #: 66 total cpu time spent up to now is 25.4 secs Computing kpt #: 67 total cpu time spent up to now is 26.0 secs Computing kpt #: 68 total cpu time spent up to now is 26.6 secs Computing kpt #: 69 total cpu time spent up to now is 27.2 secs Computing kpt #: 70 total cpu time spent up to now is 27.8 secs Computing kpt #: 71 total cpu time spent up to now is 28.3 secs Computing kpt #: 72 total cpu time spent up to now is 28.7 secs Computing kpt #: 73 total cpu time spent up to now is 29.2 secs Computing kpt #: 74 total cpu time spent up to now is 29.6 secs Computing kpt #: 75 total cpu time spent up to now is 30.0 secs Computing kpt #: 76 total cpu time spent up to now is 30.5 secs Computing kpt #: 77 total cpu time spent up to now is 31.0 secs Computing kpt #: 78 total cpu time spent up to now is 31.5 secs Computing kpt #: 79 total cpu time spent up to now is 32.0 secs Computing kpt #: 80 total cpu time spent up to now is 32.6 secs Computing kpt #: 81 total cpu time spent up to now is 33.2 secs Computing kpt #: 82 total cpu time spent up to now is 33.8 secs Computing kpt #: 83 total cpu time spent up to now is 34.4 secs Computing kpt #: 84 total cpu time spent up to now is 35.2 secs Computing kpt #: 85 total cpu time spent up to now is 35.9 secs Computing kpt #: 86 total cpu time spent up to now is 36.7 secs Computing kpt #: 87 total cpu time spent up to now is 37.5 secs Computing kpt #: 88 total cpu time spent up to now is 38.1 secs Computing kpt #: 89 total cpu time spent up to now is 38.6 secs Computing kpt #: 90 total cpu time spent up to now is 39.0 secs Computing kpt #: 91 total cpu time spent up to now is 39.5 secs Computing kpt #: 92 total cpu time spent up to now is 39.8 secs Computing kpt #: 93 total cpu time spent up to now is 40.2 secs Computing kpt #: 94 total cpu time spent up to now is 40.7 secs Computing kpt #: 95 total cpu time spent up to now is 41.1 secs Computing kpt #: 96 total cpu time spent up to now is 41.4 secs Computing kpt #: 97 total cpu time spent up to now is 41.8 secs Computing kpt #: 98 total cpu time spent up to now is 42.2 secs Computing kpt #: 99 total cpu time spent up to now is 42.5 secs Computing kpt #: 100 total cpu time spent up to now is 42.8 secs Computing kpt #: 101 total cpu time spent up to now is 43.2 secs Computing kpt #: 102 total cpu time spent up to now is 43.6 secs Computing kpt #: 103 total cpu time spent up to now is 43.9 secs Computing kpt #: 104 total cpu time spent up to now is 44.3 secs Computing kpt #: 105 total cpu time spent up to now is 44.7 secs Computing kpt #: 106 total cpu time spent up to now is 45.1 secs Computing kpt #: 107 total cpu time spent up to now is 45.5 secs Computing kpt #: 108 total cpu time spent up to now is 45.9 secs Computing kpt #: 109 total cpu time spent up to now is 46.3 secs Computing kpt #: 110 total cpu time spent up to now is 46.7 secs Computing kpt #: 111 total cpu time spent up to now is 47.0 secs Computing kpt #: 112 total cpu time spent up to now is 47.4 secs Computing kpt #: 113 total cpu time spent up to now is 47.6 secs Computing kpt #: 114 total cpu time spent up to now is 48.0 secs Computing kpt #: 115 total cpu time spent up to now is 48.3 secs Computing kpt #: 116 total cpu time spent up to now is 48.6 secs Computing kpt #: 117 total cpu time spent up to now is 48.9 secs Computing kpt #: 118 total cpu time spent up to now is 49.2 secs Computing kpt #: 119 total cpu time spent up to now is 49.5 secs Computing kpt #: 120 total cpu time spent up to now is 49.8 secs Computing kpt #: 121 total cpu time spent up to now is 50.1 secs Computing kpt #: 122 total cpu time spent up to now is 50.4 secs Computing kpt #: 123 total cpu time spent up to now is 50.7 secs Computing kpt #: 124 total cpu time spent up to now is 51.0 secs Computing kpt #: 125 total cpu time spent up to now is 51.2 secs Computing kpt #: 126 total cpu time spent up to now is 51.5 secs Computing kpt #: 127 total cpu time spent up to now is 51.8 secs Computing kpt #: 128 total cpu time spent up to now is 52.1 secs Computing kpt #: 129 total cpu time spent up to now is 52.3 secs Computing kpt #: 130 total cpu time spent up to now is 52.6 secs Computing kpt #: 131 total cpu time spent up to now is 52.9 secs Computing kpt #: 132 total cpu time spent up to now is 53.2 secs Computing kpt #: 133 total cpu time spent up to now is 53.5 secs Computing kpt #: 134 total cpu time spent up to now is 53.7 secs Computing kpt #: 135 total cpu time spent up to now is 54.0 secs Computing kpt #: 136 total cpu time spent up to now is 54.3 secs Computing kpt #: 137 total cpu time spent up to now is 54.6 secs Computing kpt #: 138 total cpu time spent up to now is 54.9 secs Computing kpt #: 139 total cpu time spent up to now is 55.2 secs Computing kpt #: 140 total cpu time spent up to now is 55.5 secs Computing kpt #: 141 total cpu time spent up to now is 55.8 secs Computing kpt #: 142 total cpu time spent up to now is 56.1 secs Computing kpt #: 143 total cpu time spent up to now is 56.4 secs Computing kpt #: 144 total cpu time spent up to now is 56.7 secs Computing kpt #: 145 total cpu time spent up to now is 57.0 secs Computing kpt #: 146 total cpu time spent up to now is 57.3 secs Computing kpt #: 147 total cpu time spent up to now is 57.6 secs Computing kpt #: 148 total cpu time spent up to now is 57.9 secs Computing kpt #: 149 total cpu time spent up to now is 58.2 secs Computing kpt #: 150 total cpu time spent up to now is 58.5 secs Computing kpt #: 151 total cpu time spent up to now is 58.8 secs Computing kpt #: 152 total cpu time spent up to now is 59.1 secs Computing kpt #: 153 total cpu time spent up to now is 59.4 secs Computing kpt #: 154 total cpu time spent up to now is 59.7 secs Computing kpt #: 155 total cpu time spent up to now is 60.0 secs Computing kpt #: 156 total cpu time spent up to now is 60.3 secs Computing kpt #: 157 total cpu time spent up to now is 60.6 secs Computing kpt #: 158 total cpu time spent up to now is 60.9 secs Computing kpt #: 159 total cpu time spent up to now is 61.2 secs Computing kpt #: 160 total cpu time spent up to now is 61.5 secs Computing kpt #: 161 total cpu time spent up to now is 61.8 secs Computing kpt #: 162 total cpu time spent up to now is 62.2 secs Computing kpt #: 163 total cpu time spent up to now is 62.5 secs Computing kpt #: 164 total cpu time spent up to now is 62.8 secs Computing kpt #: 165 total cpu time spent up to now is 63.1 secs Computing kpt #: 166 total cpu time spent up to now is 63.4 secs Computing kpt #: 167 total cpu time spent up to now is 63.8 secs Computing kpt #: 168 total cpu time spent up to now is 64.2 secs Computing kpt #: 169 total cpu time spent up to now is 64.5 secs Computing kpt #: 170 total cpu time spent up to now is 64.8 secs Computing kpt #: 171 total cpu time spent up to now is 65.2 secs Computing kpt #: 172 total cpu time spent up to now is 65.5 secs Computing kpt #: 173 total cpu time spent up to now is 65.9 secs Computing kpt #: 174 total cpu time spent up to now is 66.2 secs Computing kpt #: 175 total cpu time spent up to now is 66.5 secs Computing kpt #: 176 total cpu time spent up to now is 66.9 secs Computing kpt #: 177 total cpu time spent up to now is 67.2 secs Computing kpt #: 178 total cpu time spent up to now is 67.5 secs Computing kpt #: 179 total cpu time spent up to now is 67.8 secs Computing kpt #: 180 total cpu time spent up to now is 68.2 secs Computing kpt #: 181 total cpu time spent up to now is 68.5 secs Computing kpt #: 182 total cpu time spent up to now is 68.8 secs Computing kpt #: 183 total cpu time spent up to now is 69.1 secs Computing kpt #: 184 total cpu time spent up to now is 69.4 secs Computing kpt #: 185 total cpu time spent up to now is 69.7 secs Computing kpt #: 186 total cpu time spent up to now is 70.0 secs Computing kpt #: 187 total cpu time spent up to now is 70.3 secs Computing kpt #: 188 total cpu time spent up to now is 70.6 secs Computing kpt #: 189 total cpu time spent up to now is 70.9 secs Computing kpt #: 190 total cpu time spent up to now is 71.2 secs Computing kpt #: 191 total cpu time spent up to now is 71.5 secs Computing kpt #: 192 total cpu time spent up to now is 71.8 secs Computing kpt #: 193 total cpu time spent up to now is 72.1 secs Computing kpt #: 194 total cpu time spent up to now is 72.4 secs Computing kpt #: 195 total cpu time spent up to now is 72.7 secs Computing kpt #: 196 total cpu time spent up to now is 73.0 secs Computing kpt #: 197 total cpu time spent up to now is 73.3 secs Computing kpt #: 198 total cpu time spent up to now is 73.6 secs Computing kpt #: 199 total cpu time spent up to now is 74.0 secs Computing kpt #: 200 total cpu time spent up to now is 74.2 secs Computing kpt #: 201 total cpu time spent up to now is 74.6 secs Computing kpt #: 202 total cpu time spent up to now is 74.9 secs Computing kpt #: 203 total cpu time spent up to now is 75.2 secs Computing kpt #: 204 total cpu time spent up to now is 75.8 secs Computing kpt #: 205 total cpu time spent up to now is 76.0 secs Computing kpt #: 206 total cpu time spent up to now is 76.4 secs Computing kpt #: 207 total cpu time spent up to now is 76.7 secs Computing kpt #: 208 total cpu time spent up to now is 77.0 secs Computing kpt #: 209 total cpu time spent up to now is 77.3 secs Computing kpt #: 210 total cpu time spent up to now is 77.6 secs Computing kpt #: 211 total cpu time spent up to now is 78.0 secs Computing kpt #: 212 total cpu time spent up to now is 78.3 secs Computing kpt #: 213 total cpu time spent up to now is 78.6 secs Computing kpt #: 214 total cpu time spent up to now is 78.9 secs Computing kpt #: 215 total cpu time spent up to now is 79.2 secs Computing kpt #: 216 total cpu time spent up to now is 79.6 secs Computing kpt #: 217 total cpu time spent up to now is 79.9 secs Computing kpt #: 218 total cpu time spent up to now is 80.2 secs Computing kpt #: 219 total cpu time spent up to now is 80.5 secs Computing kpt #: 220 total cpu time spent up to now is 80.9 secs Computing kpt #: 221 total cpu time spent up to now is 81.2 secs Computing kpt #: 222 total cpu time spent up to now is 81.6 secs Computing kpt #: 223 total cpu time spent up to now is 82.0 secs Computing kpt #: 224 total cpu time spent up to now is 82.3 secs Computing kpt #: 225 total cpu time spent up to now is 82.7 secs Computing kpt #: 226 total cpu time spent up to now is 83.0 secs Computing kpt #: 227 total cpu time spent up to now is 83.4 secs Computing kpt #: 228 total cpu time spent up to now is 83.8 secs Computing kpt #: 229 total cpu time spent up to now is 84.2 secs Computing kpt #: 230 total cpu time spent up to now is 84.6 secs Computing kpt #: 231 total cpu time spent up to now is 85.0 secs Computing kpt #: 232 total cpu time spent up to now is 85.4 secs Computing kpt #: 233 total cpu time spent up to now is 85.8 secs Computing kpt #: 234 total cpu time spent up to now is 86.2 secs Computing kpt #: 235 total cpu time spent up to now is 86.6 secs Computing kpt #: 236 total cpu time spent up to now is 86.9 secs Computing kpt #: 237 total cpu time spent up to now is 87.2 secs Computing kpt #: 238 total cpu time spent up to now is 87.6 secs Computing kpt #: 239 total cpu time spent up to now is 87.9 secs Computing kpt #: 240 total cpu time spent up to now is 88.3 secs Computing kpt #: 241 total cpu time spent up to now is 88.6 secs Computing kpt #: 242 total cpu time spent up to now is 88.9 secs Computing kpt #: 243 total cpu time spent up to now is 89.3 secs Computing kpt #: 244 total cpu time spent up to now is 89.6 secs Computing kpt #: 245 total cpu time spent up to now is 90.0 secs Computing kpt #: 246 total cpu time spent up to now is 90.3 secs Computing kpt #: 247 total cpu time spent up to now is 90.6 secs Computing kpt #: 248 total cpu time spent up to now is 90.9 secs Computing kpt #: 249 total cpu time spent up to now is 91.3 secs Computing kpt #: 250 total cpu time spent up to now is 91.6 secs Computing kpt #: 251 total cpu time spent up to now is 91.9 secs Computing kpt #: 252 total cpu time spent up to now is 92.3 secs Computing kpt #: 253 total cpu time spent up to now is 92.6 secs Computing kpt #: 254 total cpu time spent up to now is 93.0 secs Computing kpt #: 255 total cpu time spent up to now is 93.4 secs Computing kpt #: 256 total cpu time spent up to now is 93.7 secs Computing kpt #: 257 total cpu time spent up to now is 94.0 secs Computing kpt #: 258 total cpu time spent up to now is 94.4 secs Computing kpt #: 259 total cpu time spent up to now is 94.7 secs Computing kpt #: 260 total cpu time spent up to now is 95.1 secs Computing kpt #: 261 total cpu time spent up to now is 95.4 secs Computing kpt #: 262 total cpu time spent up to now is 95.7 secs Computing kpt #: 263 total cpu time spent up to now is 96.0 secs Computing kpt #: 264 total cpu time spent up to now is 96.4 secs Computing kpt #: 265 total cpu time spent up to now is 96.7 secs Computing kpt #: 266 total cpu time spent up to now is 97.0 secs Computing kpt #: 267 total cpu time spent up to now is 97.3 secs Computing kpt #: 268 total cpu time spent up to now is 97.6 secs Computing kpt #: 269 total cpu time spent up to now is 97.9 secs Computing kpt #: 270 total cpu time spent up to now is 98.2 secs Computing kpt #: 271 total cpu time spent up to now is 98.5 secs Computing kpt #: 272 total cpu time spent up to now is 98.8 secs Computing kpt #: 273 total cpu time spent up to now is 99.1 secs Computing kpt #: 274 total cpu time spent up to now is 99.4 secs Computing kpt #: 275 total cpu time spent up to now is 99.7 secs Computing kpt #: 276 total cpu time spent up to now is 100.0 secs Computing kpt #: 277 total cpu time spent up to now is 100.3 secs Computing kpt #: 278 total cpu time spent up to now is 100.6 secs Computing kpt #: 279 total cpu time spent up to now is 100.9 secs Computing kpt #: 280 total cpu time spent up to now is 101.2 secs Computing kpt #: 281 total cpu time spent up to now is 101.5 secs Computing kpt #: 282 total cpu time spent up to now is 101.8 secs Computing kpt #: 283 total cpu time spent up to now is 102.1 secs Computing kpt #: 284 total cpu time spent up to now is 102.5 secs Computing kpt #: 285 total cpu time spent up to now is 102.8 secs Computing kpt #: 286 total cpu time spent up to now is 103.1 secs Computing kpt #: 287 total cpu time spent up to now is 103.4 secs Computing kpt #: 288 total cpu time spent up to now is 103.7 secs Computing kpt #: 289 total cpu time spent up to now is 104.0 secs Computing kpt #: 290 total cpu time spent up to now is 104.3 secs Computing kpt #: 291 total cpu time spent up to now is 104.6 secs Computing kpt #: 292 total cpu time spent up to now is 104.9 secs Computing kpt #: 293 total cpu time spent up to now is 105.2 secs Computing kpt #: 294 total cpu time spent up to now is 105.6 secs Computing kpt #: 295 total cpu time spent up to now is 105.9 secs Computing kpt #: 296 total cpu time spent up to now is 106.2 secs Computing kpt #: 297 total cpu time spent up to now is 106.5 secs Computing kpt #: 298 total cpu time spent up to now is 106.8 secs Computing kpt #: 299 total cpu time spent up to now is 107.1 secs Computing kpt #: 300 total cpu time spent up to now is 107.5 secs Computing kpt #: 301 total cpu time spent up to now is 107.8 secs Computing kpt #: 302 total cpu time spent up to now is 108.2 secs Computing kpt #: 303 total cpu time spent up to now is 108.6 secs Computing kpt #: 304 total cpu time spent up to now is 109.0 secs Computing kpt #: 305 total cpu time spent up to now is 109.4 secs Computing kpt #: 306 total cpu time spent up to now is 109.7 secs Computing kpt #: 307 total cpu time spent up to now is 110.1 secs Computing kpt #: 308 total cpu time spent up to now is 110.7 secs Computing kpt #: 309 total cpu time spent up to now is 111.1 secs Computing kpt #: 310 total cpu time spent up to now is 111.5 secs Computing kpt #: 311 total cpu time spent up to now is 111.9 secs Computing kpt #: 312 total cpu time spent up to now is 112.3 secs Computing kpt #: 313 total cpu time spent up to now is 112.7 secs Computing kpt #: 314 total cpu time spent up to now is 113.1 secs Computing kpt #: 315 total cpu time spent up to now is 113.5 secs Computing kpt #: 316 total cpu time spent up to now is 113.9 secs Computing kpt #: 317 total cpu time spent up to now is 114.3 secs Computing kpt #: 318 total cpu time spent up to now is 114.7 secs Computing kpt #: 319 total cpu time spent up to now is 115.1 secs Computing kpt #: 320 total cpu time spent up to now is 115.4 secs Computing kpt #: 321 total cpu time spent up to now is 115.8 secs Computing kpt #: 322 total cpu time spent up to now is 116.3 secs Computing kpt #: 323 total cpu time spent up to now is 116.7 secs Computing kpt #: 324 total cpu time spent up to now is 117.1 secs Computing kpt #: 325 total cpu time spent up to now is 117.5 secs Computing kpt #: 326 total cpu time spent up to now is 117.9 secs Computing kpt #: 327 total cpu time spent up to now is 118.3 secs ethr = 4.55E-08, avg # of iterations = 19.4 total cpu time spent up to now is 118.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3381 PWs) bands (ev): -8.3924 -8.3924 -7.6497 -7.6497 0.0656 0.0656 2.5762 2.5762 3.0354 3.0354 3.1510 3.1510 4.3407 4.3407 4.4085 4.4085 4.7879 4.7879 4.8351 4.8351 4.8933 4.8933 5.8476 5.8476 6.1085 6.1085 8.2226 8.2226 9.3503 9.3503 k = 0.0111 0.0064-0.0000 ( 3381 PWs) bands (ev): -8.3917 -8.3917 -7.6493 -7.6493 0.0667 0.0667 2.5747 2.5747 3.0332 3.0332 3.1492 3.1492 4.3368 4.3368 4.3996 4.3996 4.7906 4.7906 4.8366 4.8366 4.8956 4.8956 5.8475 5.8475 6.1069 6.1069 8.2290 8.2290 9.3571 9.3571 k = 0.0222 0.0128-0.0000 ( 3381 PWs) bands (ev): -8.3895 -8.3895 -7.6482 -7.6482 0.0700 0.0700 2.5701 2.5701 3.0268 3.0268 3.1437 3.1437 4.3238 4.3238 4.3760 4.3760 4.7975 4.7975 4.8410 4.8410 4.9025 4.9025 5.8470 5.8470 6.1023 6.1023 8.2482 8.2482 9.3774 9.3774 k = 0.0333 0.0192-0.0000 ( 3381 PWs) bands (ev): -8.3858 -8.3858 -7.6463 -7.6463 0.0755 0.0755 2.5624 2.5624 3.0166 3.0166 3.1343 3.1343 4.2964 4.2964 4.3470 4.3470 4.8055 4.8055 4.8482 4.8482 4.9138 4.9138 5.8461 5.8461 6.0948 6.0948 8.2798 8.2798 9.4106 9.4106 k = 0.0444 0.0257-0.0000 ( 3383 PWs) bands (ev): -8.3807 -8.3807 -7.6436 -7.6436 0.0832 0.0832 2.5513 2.5513 3.0028 3.0028 3.1204 3.1204 4.2499 4.2499 4.3213 4.3213 4.8120 4.8120 4.8583 4.8583 4.9287 4.9287 5.8449 5.8449 6.0849 6.0849 8.3230 8.3230 9.4559 9.4559 k = 0.0556 0.0321-0.0000 ( 3383 PWs) bands (ev): -8.3741 -8.3741 -7.6402 -7.6402 0.0930 0.0930 2.5368 2.5368 2.9861 2.9861 3.1018 3.1018 4.1902 4.1902 4.2970 4.2970 4.8159 4.8159 4.8710 4.8710 4.9458 4.9458 5.8434 5.8434 6.0731 6.0731 8.3768 8.3768 9.5123 9.5123 k = 0.0667 0.0385-0.0000 ( 3377 PWs) bands (ev): -8.3661 -8.3661 -7.6360 -7.6360 0.1049 0.1049 2.5185 2.5185 2.9667 2.9667 3.0783 3.0783 4.1229 4.1229 4.2715 4.2715 4.8176 4.8176 4.8856 4.8856 4.9640 4.9640 5.8415 5.8415 6.0601 6.0601 8.4402 8.4402 9.5783 9.5783 k = 0.0778 0.0449-0.0000 ( 3375 PWs) bands (ev): -8.3567 -8.3567 -7.6312 -7.6312 0.1190 0.1190 2.4963 2.4963 2.9443 2.9443 3.0502 3.0502 4.0515 4.0515 4.2439 4.2439 4.8177 4.8177 4.9011 4.9011 4.9823 4.9823 5.8393 5.8393 6.0464 6.0464 8.5119 8.5119 9.6523 9.6523 k = 0.0889 0.0513-0.0000 ( 3379 PWs) bands (ev): -8.3459 -8.3459 -7.6257 -7.6257 0.1351 0.1351 2.4700 2.4700 2.9182 2.9182 3.0185 3.0185 3.9781 3.9781 4.2141 4.2141 4.8166 4.8166 4.9169 4.9169 5.0002 5.0002 5.8369 5.8369 6.0326 6.0326 8.5905 8.5905 9.7322 9.7322 k = 0.1000 0.0577-0.0000 ( 3381 PWs) bands (ev): -8.3338 -8.3338 -7.6195 -7.6195 0.1533 0.1533 2.4394 2.4394 2.8862 2.8862 2.9857 2.9857 3.9043 3.9043 4.1823 4.1823 4.8147 4.8147 4.9326 4.9326 5.0175 5.0175 5.8344 5.8344 6.0193 6.0193 8.6745 8.6745 9.8155 9.8155 k = 0.1111 0.0642-0.0000 ( 3391 PWs) bands (ev): -8.3203 -8.3203 -7.6127 -7.6127 0.1734 0.1734 2.4043 2.4043 2.8456 2.8456 2.9549 2.9549 3.8316 3.8316 4.1485 4.1485 4.8120 4.8120 4.9480 4.9480 5.0339 5.0339 5.8320 5.8320 6.0071 6.0071 8.7624 8.7624 9.8992 9.8992 k = 0.1222 0.0706-0.0000 ( 3385 PWs) bands (ev): -8.3055 -8.3055 -7.6054 -7.6054 0.1955 0.1955 2.3647 2.3647 2.7948 2.7948 2.9284 2.9284 3.7607 3.7607 4.1127 4.1127 4.8089 4.8089 4.9628 4.9628 5.0496 5.0496 5.8299 5.8299 5.9961 5.9961 8.8526 8.8526 9.9791 9.9791 k = 0.1333 0.0770-0.0000 ( 3381 PWs) bands (ev): -8.2895 -8.2895 -7.5975 -7.5975 0.2195 0.2195 2.3205 2.3205 2.7346 2.7346 2.9059 2.9059 3.6924 3.6924 4.0753 4.0753 4.8053 4.8053 4.9769 4.9769 5.0644 5.0644 5.8282 5.8282 5.9869 5.9869 8.9433 8.9433 10.0498 10.0498 k = 0.1444 0.0834-0.0000 ( 3388 PWs) bands (ev): -8.2723 -8.2723 -7.5891 -7.5891 0.2452 0.2452 2.2716 2.2716 2.6671 2.6671 2.8866 2.8866 3.6268 3.6268 4.0362 4.0362 4.8012 4.8012 4.9902 4.9902 5.0782 5.0782 5.8268 5.8268 5.9793 5.9793 9.0327 9.0327 10.1053 10.1053 k = 0.1556 0.0898-0.0000 ( 3380 PWs) bands (ev): -8.2539 -8.2539 -7.5802 -7.5802 0.2727 0.2727 2.2178 2.2178 2.5945 2.5945 2.8695 2.8695 3.5642 3.5642 3.9956 3.9956 4.7967 4.7967 5.0030 5.0030 5.0912 5.0912 5.8261 5.8261 5.9738 5.9738 9.1186 9.1186 10.1397 10.1397 k = 0.1667 0.0962-0.0000 ( 3380 PWs) bands (ev): -8.2344 -8.2344 -7.5710 -7.5710 0.3017 0.3017 2.1591 2.1591 2.5187 2.5187 2.8541 2.8541 3.5044 3.5044 3.9537 3.9537 4.7919 4.7919 5.0149 5.0149 5.1032 5.1032 5.8258 5.8258 5.9701 5.9701 9.1986 9.1986 10.1509 10.1509 k = 0.1778 0.1026-0.0000 ( 3384 PWs) bands (ev): -8.2139 -8.2139 -7.5614 -7.5614 0.3322 0.3322 2.0954 2.0954 2.4415 2.4415 2.8400 2.8400 3.4471 3.4471 3.9107 3.9107 4.7868 4.7868 5.0261 5.0261 5.1143 5.1143 5.8261 5.8261 5.9683 5.9683 9.2695 9.2695 10.1423 10.1423 k = 0.1889 0.1091-0.0000 ( 3384 PWs) bands (ev): -8.1923 -8.1923 -7.5516 -7.5516 0.3640 0.3640 2.0265 2.0265 2.3646 2.3646 2.8269 2.8269 3.3921 3.3921 3.8668 3.8668 4.7814 4.7814 5.0367 5.0367 5.1245 5.1245 5.8270 5.8270 5.9683 5.9683 9.3279 9.3279 10.1216 10.1216 k = 0.2000 0.1155-0.0000 ( 3390 PWs) bands (ev): -8.1699 -8.1699 -7.5415 -7.5415 0.3969 0.3969 1.9528 1.9528 2.2893 2.2893 2.8147 2.8147 3.3392 3.3392 3.8221 3.8221 4.7758 4.7758 5.0466 5.0466 5.1337 5.1337 5.8282 5.8282 5.9698 5.9698 9.3696 9.3696 10.0976 10.0976 k = 0.2111 0.1219-0.0000 ( 3390 PWs) bands (ev): -8.1465 -8.1465 -7.5313 -7.5313 0.4308 0.4308 1.8746 1.8746 2.2165 2.2165 2.8032 2.8032 3.2881 3.2881 3.7769 3.7769 4.7700 4.7700 5.0558 5.0558 5.1420 5.1420 5.8299 5.8299 5.9728 5.9728 9.3908 9.3908 10.0780 10.0780 k = 0.2222 0.1283-0.0000 ( 3394 PWs) bands (ev): -8.1224 -8.1224 -7.5209 -7.5209 0.4652 0.4652 1.7929 1.7929 2.1468 2.1468 2.7923 2.7923 3.2386 3.2386 3.7313 3.7313 4.7640 4.7640 5.0644 5.0644 5.1495 5.1495 5.8320 5.8320 5.9768 5.9768 9.3898 9.3898 10.0671 10.0671 k = 0.2333 0.1347-0.0000 ( 3390 PWs) bands (ev): -8.0976 -8.0976 -7.5106 -7.5106 0.4999 0.4999 1.7087 1.7087 2.0803 2.0803 2.7821 2.7821 3.1906 3.1906 3.6856 3.6856 4.7580 4.7580 5.0723 5.0723 5.1563 5.1563 5.8343 5.8343 5.9818 5.9818 9.3680 9.3680 10.0651 10.0651 k = 0.2444 0.1411-0.0000 ( 3380 PWs) bands (ev): -8.0721 -8.0721 -7.5003 -7.5003 0.5343 0.5343 1.6234 1.6234 2.0171 2.0171 2.7723 2.7723 3.1439 3.1439 3.6399 3.6399 4.7519 4.7519 5.0796 5.0796 5.1624 5.1624 5.8368 5.8368 5.9873 5.9873 9.3294 9.3294 10.0688 10.0688 k = 0.2556 0.1475-0.0000 ( 3380 PWs) bands (ev): -8.0461 -8.0461 -7.4901 -7.4901 0.5678 0.5678 1.5385 1.5385 1.9571 1.9571 2.7630 2.7630 3.0984 3.0984 3.5943 3.5943 4.7457 4.7457 5.0862 5.0862 5.1678 5.1678 5.8394 5.8394 5.9931 5.9931 9.2790 9.2790 10.0743 10.0743 k = 0.2667 0.1540-0.0000 ( 3378 PWs) bands (ev): -8.0197 -8.0197 -7.4802 -7.4802 0.5995 0.5995 1.4553 1.4553 1.9005 1.9005 2.7542 2.7542 3.0541 3.0541 3.5491 3.5491 4.7395 4.7395 5.0921 5.0921 5.1727 5.1727 5.8420 5.8420 5.9990 5.9990 9.2214 9.2214 10.0780 10.0780 k = 0.2778 0.1604-0.0000 ( 3378 PWs) bands (ev): -7.9929 -7.9929 -7.4705 -7.4705 0.6283 0.6283 1.3757 1.3757 1.8474 1.8474 2.7456 2.7456 3.0110 3.0110 3.5043 3.5043 4.7333 4.7333 5.0973 5.0973 5.1770 5.1770 5.8445 5.8445 6.0048 6.0048 9.1600 9.1600 10.0777 10.0777 k = 0.2889 0.1668-0.0000 ( 3380 PWs) bands (ev): -7.9659 -7.9659 -7.4613 -7.4613 0.6523 0.6523 1.3015 1.3015 1.7982 1.7982 2.7374 2.7374 2.9691 2.9691 3.4601 3.4601 4.7272 4.7272 5.1018 5.1018 5.1808 5.1808 5.8468 5.8468 6.0103 6.0103 9.0973 9.0973 10.0725 10.0725 k = 0.3000 0.1732-0.0000 ( 3382 PWs) bands (ev): -7.9387 -7.9387 -7.4524 -7.4524 0.6694 0.6694 1.2350 1.2350 1.7533 1.7533 2.7292 2.7292 2.9286 2.9286 3.4165 3.4165 4.7211 4.7211 5.1057 5.1057 5.1842 5.1842 5.8488 5.8488 6.0154 6.0154 9.0349 9.0349 10.0622 10.0622 k = 0.3111 0.1796-0.0000 ( 3386 PWs) bands (ev): -7.9115 -7.9115 -7.4441 -7.4441 0.6766 0.6766 1.1788 1.1788 1.7134 1.7134 2.7207 2.7207 2.8896 2.8896 3.3737 3.3737 4.7152 4.7152 5.1089 5.1089 5.1871 5.1871 5.8503 5.8503 6.0199 6.0199 8.9743 8.9743 10.0473 10.0473 k = 0.3222 0.1860-0.0000 ( 3390 PWs) bands (ev): -7.8844 -7.8844 -7.4364 -7.4364 0.6713 0.6713 1.1353 1.1353 1.6794 1.6794 2.7114 2.7114 2.8530 2.8530 3.3317 3.3317 4.7095 4.7095 5.1116 5.1116 5.1895 5.1895 5.8514 5.8514 6.0240 6.0240 8.9163 8.9163 10.0286 10.0286 k = 0.3333 0.1925-0.0000 ( 3390 PWs) bands (ev): -7.8575 -7.8575 -7.4293 -7.4293 0.6522 0.6522 1.1050 1.1050 1.6522 1.6522 2.7002 2.7002 2.8196 2.8196 3.2907 3.2907 4.7039 4.7039 5.1136 5.1136 5.1915 5.1915 5.8519 5.8519 6.0275 6.0275 8.8615 8.8615 10.0069 10.0069 k = 0.3444 0.1989-0.0000 ( 3398 PWs) bands (ev): -7.8309 -7.8309 -7.4230 -7.4230 0.6208 0.6208 1.0858 1.0858 1.6328 1.6328 2.6851 2.6851 2.7914 2.7914 3.2507 3.2507 4.6986 4.6986 5.1152 5.1152 5.1930 5.1930 5.8518 5.8518 6.0305 6.0305 8.8103 8.8103 9.9832 9.9832 k = 0.3556 0.2053-0.0000 ( 3398 PWs) bands (ev): -7.8048 -7.8048 -7.4174 -7.4174 0.5806 0.5806 1.0737 1.0737 1.6221 1.6221 2.6644 2.6644 2.7702 2.7702 3.2119 3.2119 4.6935 4.6935 5.1163 5.1163 5.1941 5.1941 5.8510 5.8510 6.0331 6.0331 8.7631 8.7631 9.9583 9.9583 k = 0.3667 0.2117-0.0000 ( 3402 PWs) bands (ev): -7.7793 -7.7793 -7.4127 -7.4127 0.5354 0.5354 1.0647 1.0647 1.6205 1.6205 2.6375 2.6375 2.7564 2.7564 3.1742 3.1742 4.6887 4.6887 5.1170 5.1170 5.1946 5.1946 5.8496 5.8496 6.0353 6.0353 8.7200 8.7200 9.9330 9.9330 k = 0.3778 0.2181-0.0000 ( 3402 PWs) bands (ev): -7.7545 -7.7545 -7.4089 -7.4089 0.4882 0.4882 1.0558 1.0558 1.6278 1.6278 2.6061 2.6061 2.7485 2.7485 3.1379 3.1379 4.6841 4.6841 5.1174 5.1174 5.1948 5.1948 5.8476 5.8476 6.0372 6.0372 8.6811 8.6811 9.9079 9.9079 k = 0.3889 0.2245-0.0000 ( 3406 PWs) bands (ev): -7.7306 -7.7306 -7.4060 -7.4060 0.4415 0.4415 1.0458 1.0458 1.6433 1.6433 2.5721 2.5721 2.7446 2.7446 3.1030 3.1030 4.6799 4.6799 5.1175 5.1175 5.1945 5.1945 5.8451 5.8451 6.0389 6.0389 8.6463 8.6463 9.8836 9.8836 k = 0.4000 0.2309-0.0000 ( 3410 PWs) bands (ev): -7.7079 -7.7079 -7.4039 -7.4039 0.3967 0.3967 1.0344 1.0344 1.6657 1.6657 2.5365 2.5365 2.7435 2.7435 3.0696 3.0696 4.6761 4.6761 5.1173 5.1173 5.1939 5.1939 5.8423 5.8423 6.0404 6.0404 8.6155 8.6155 9.8605 9.8605 k = 0.4111 0.2374-0.0000 ( 3416 PWs) bands (ev): -7.6863 -7.6863 -7.4028 -7.4028 0.3549 0.3549 1.0220 1.0220 1.6935 1.6935 2.5004 2.5004 2.7447 2.7447 3.0378 3.0378 4.6725 4.6725 5.1169 5.1169 5.1930 5.1930 5.8393 5.8393 6.0417 6.0417 8.5886 8.5886 9.8390 9.8390 k = 0.4222 0.2438-0.0000 ( 3414 PWs) bands (ev): -7.6663 -7.6663 -7.4024 -7.4024 0.3168 0.3168 1.0093 1.0093 1.7250 1.7250 2.4641 2.4641 2.7476 2.7476 3.0079 3.0079 4.6693 4.6693 5.1163 5.1163 5.1920 5.1920 5.8362 5.8362 6.0428 6.0428 8.5655 8.5655 9.8194 9.8194 k = 0.4333 0.2502-0.0000 ( 3408 PWs) bands (ev): -7.6479 -7.6479 -7.4028 -7.4028 0.2830 0.2830 0.9968 0.9968 1.7589 1.7589 2.4282 2.4282 2.7522 2.7522 2.9799 2.9799 4.6666 4.6666 5.1157 5.1157 5.1909 5.1909 5.8331 5.8331 6.0439 6.0439 8.5460 8.5460 9.8020 9.8020 k = 0.4444 0.2566-0.0000 ( 3412 PWs) bands (ev): -7.6315 -7.6315 -7.4038 -7.4038 0.2538 0.2538 0.9854 0.9854 1.7934 1.7934 2.3934 2.3934 2.7581 2.7581 2.9540 2.9540 4.6643 4.6643 5.1149 5.1149 5.1897 5.1897 5.8303 5.8303 6.0448 6.0448 8.5299 8.5299 9.7869 9.7869 k = 0.4556 0.2630-0.0000 ( 3416 PWs) bands (ev): -7.6174 -7.6174 -7.4052 -7.4052 0.2297 0.2297 0.9753 0.9753 1.8268 1.8268 2.3606 2.3606 2.7651 2.7651 2.9306 2.9306 4.6623 4.6623 5.1142 5.1142 5.1886 5.1886 5.8278 5.8278 6.0455 6.0455 8.5169 8.5169 9.7744 9.7744 k = 0.4667 0.2694-0.0000 ( 3424 PWs) bands (ev): -7.6059 -7.6059 -7.4067 -7.4067 0.2107 0.2107 0.9672 0.9672 1.8573 1.8573 2.3313 2.3313 2.7727 2.7727 2.9100 2.9100 4.6607 4.6607 5.1136 5.1136 5.1876 5.1876 5.8258 5.8258 6.0461 6.0461 8.5070 8.5070 9.7646 9.7646 k = 0.4778 0.2758-0.0000 ( 3416 PWs) bands (ev): -7.5973 -7.5973 -7.4080 -7.4080 0.1970 0.1970 0.9611 0.9611 1.8824 1.8824 2.3074 2.3074 2.7803 2.7803 2.8933 2.8933 4.6597 4.6597 5.1131 5.1131 5.1869 5.1869 5.8243 5.8243 6.0466 6.0466 8.5001 8.5001 9.7575 9.7575 k = 0.4889 0.2823-0.0000 ( 3416 PWs) bands (ev): -7.5920 -7.5920 -7.4090 -7.4090 0.1887 0.1887 0.9575 0.9575 1.8992 1.8992 2.2914 2.2914 2.7863 2.7863 2.8818 2.8818 4.6590 4.6590 5.1128 5.1128 5.1865 5.1865 5.8234 5.8234 6.0468 6.0468 8.4959 8.4959 9.7532 9.7532 k = 0.5000 0.2887-0.0000 ( 3418 PWs) bands (ev): -7.5902 -7.5902 -7.4093 -7.4093 0.1860 0.1860 0.9562 0.9562 1.9052 1.9052 2.2857 2.2857 2.7886 2.7886 2.8776 2.8776 4.6588 4.6588 5.1126 5.1126 5.1863 5.1863 5.8230 5.8230 6.0469 6.0469 8.4945 8.4945 9.7517 9.7517 k = 0.5000 0.2887-0.0000 ( 3418 PWs) bands (ev): -7.5902 -7.5902 -7.4093 -7.4093 0.1860 0.1860 0.9562 0.9562 1.9052 1.9052 2.2857 2.2857 2.7886 2.7886 2.8776 2.8776 4.6588 4.6588 5.1126 5.1126 5.1863 5.1863 5.8230 5.8230 6.0469 6.0469 8.4945 8.4945 9.7517 9.7517 k = 0.4936 0.2998-0.0000 ( 3422 PWs) bands (ev): -7.5899 -7.5899 -7.4092 -7.4092 0.1869 0.1869 0.9568 0.9568 1.9055 1.9055 2.2854 2.2854 2.7832 2.7832 2.8761 2.8761 4.6614 4.6614 5.1126 5.1126 5.1864 5.1864 5.8225 5.8225 6.0438 6.0438 8.4956 8.4956 9.7605 9.7605 k = 0.4872 0.3109-0.0000 ( 3418 PWs) bands (ev): -7.5888 -7.5888 -7.4089 -7.4089 0.1896 0.1896 0.9585 0.9585 1.9063 1.9063 2.2844 2.2844 2.7671 2.7671 2.8718 2.8718 4.6691 4.6691 5.1127 5.1127 5.1865 5.1865 5.8209 5.8209 6.0346 6.0346 8.4988 8.4988 9.7867 9.7867 k = 0.4808 0.3220-0.0000 ( 3418 PWs) bands (ev): -7.5871 -7.5871 -7.4083 -7.4083 0.1942 0.1942 0.9613 0.9613 1.9078 1.9078 2.2828 2.2828 2.7411 2.7411 2.8645 2.8645 4.6814 4.6814 5.1129 5.1129 5.1868 5.1868 5.8180 5.8180 6.0198 6.0198 8.5035 8.5035 9.8298 9.8298 k = 0.4744 0.3331-0.0000 ( 3416 PWs) bands (ev): -7.5847 -7.5847 -7.4075 -7.4075 0.2005 0.2005 0.9652 0.9652 1.9096 1.9096 2.2804 2.2804 2.7061 2.7061 2.8545 2.8545 4.6976 4.6976 5.1131 5.1131 5.1873 5.1873 5.8139 5.8139 6.0002 6.0002 8.5091 8.5091 9.8889 9.8889 k = 0.4679 0.3442-0.0000 ( 3406 PWs) bands (ev): -7.5817 -7.5817 -7.4065 -7.4065 0.2086 0.2086 0.9702 0.9702 1.9119 1.9119 2.2771 2.2771 2.6635 2.6635 2.8416 2.8416 4.7168 4.7168 5.1135 5.1135 5.1879 5.1879 5.8084 5.8084 5.9768 5.9768 8.5146 8.5146 9.9629 9.9629 k = 0.4615 0.3553-0.0000 ( 3406 PWs) bands (ev): -7.5780 -7.5780 -7.4054 -7.4054 0.2184 0.2184 0.9761 0.9761 1.9143 1.9143 2.2727 2.2727 2.6148 2.6148 2.8263 2.8263 4.7382 4.7382 5.1140 5.1140 5.1888 5.1888 5.8010 5.8010 5.9508 5.9508 8.5189 8.5189 10.0506 10.0506 k = 0.4551 0.3664-0.0000 ( 3402 PWs) bands (ev): -7.5736 -7.5736 -7.4041 -7.4041 0.2299 0.2299 0.9829 0.9829 1.9167 1.9167 2.2670 2.2670 2.5614 2.5614 2.8086 2.8086 4.7608 4.7608 5.1146 5.1146 5.1900 5.1900 5.7915 5.7915 5.9237 5.9237 8.5209 8.5209 10.1504 10.1504 k = 0.4487 0.3775-0.0000 ( 3396 PWs) bands (ev): -7.5687 -7.5687 -7.4027 -7.4027 0.2429 0.2429 0.9904 0.9904 1.9187 1.9187 2.2596 2.2596 2.5053 2.5053 2.7890 2.7890 4.7839 4.7839 5.1154 5.1154 5.1915 5.1915 5.7794 5.7794 5.8967 5.8967 8.5197 8.5197 10.2609 10.2609 k = 0.4423 0.3886-0.0000 ( 3396 PWs) bands (ev): -7.5632 -7.5632 -7.4013 -7.4013 0.2574 0.2574 0.9986 0.9986 1.9198 1.9198 2.2502 2.2502 2.4483 2.4483 2.7677 2.7677 4.8066 4.8066 5.1163 5.1163 5.1933 5.1933 5.7640 5.7640 5.8715 5.8715 8.5143 8.5143 10.3807 10.3807 k = 0.4359 0.3997-0.0000 ( 3396 PWs) bands (ev): -7.5572 -7.5572 -7.3999 -7.3999 0.2733 0.2733 1.0072 1.0072 1.9193 1.9193 2.2380 2.2380 2.3930 2.3930 2.7451 2.7451 4.8284 4.8284 5.1176 5.1176 5.1956 5.1956 5.7452 5.7452 5.8488 5.8488 8.5046 8.5046 10.5081 10.5081 k = 0.4295 0.4108-0.0000 ( 3396 PWs) bands (ev): -7.5507 -7.5507 -7.3985 -7.3985 0.2905 0.2905 1.0161 1.0161 1.9161 1.9161 2.2219 2.2219 2.3423 2.3423 2.7217 2.7217 4.8489 4.8489 5.1191 5.1191 5.1984 5.1984 5.7235 5.7235 5.8290 5.8290 8.4904 8.4904 10.6411 10.6411 k = 0.4231 0.4219-0.0000 ( 3404 PWs) bands (ev): -7.5437 -7.5437 -7.3972 -7.3972 0.3087 0.3087 1.0250 1.0250 1.9088 1.9088 2.2007 2.2007 2.2998 2.2998 2.6979 2.6979 4.8675 4.8675 5.1210 5.1210 5.2018 5.2018 5.7001 5.7001 5.8114 5.8114 8.4720 8.4720 10.7748 10.7748 k = 0.4167 0.4330-0.0000 ( 3400 PWs) bands (ev): -7.5363 -7.5363 -7.3960 -7.3960 0.3279 0.3279 1.0337 1.0337 1.8960 1.8960 2.1744 2.1744 2.2680 2.2680 2.6740 2.6740 4.8842 4.8842 5.1233 5.1233 5.2056 5.2056 5.6764 5.6764 5.7952 5.7952 8.4500 8.4500 10.8910 10.8910 k = 0.4103 0.4441-0.0000 ( 3406 PWs) bands (ev): -7.5285 -7.5285 -7.3951 -7.3951 0.3478 0.3478 1.0418 1.0418 1.8766 1.8766 2.1460 2.1460 2.2458 2.2458 2.6504 2.6504 4.8986 4.8986 5.1259 5.1259 5.2100 5.2100 5.6534 5.6534 5.7797 5.7797 8.4252 8.4252 11.0030 11.0030 k = 0.4038 0.4552-0.0000 ( 3406 PWs) bands (ev): -7.5204 -7.5204 -7.3945 -7.3945 0.3681 0.3681 1.0490 1.0490 1.8508 1.8508 2.1188 2.1188 2.2310 2.2310 2.6274 2.6274 4.9109 4.9109 5.1289 5.1289 5.2149 5.2149 5.6321 5.6321 5.7644 5.7644 8.3985 8.3985 11.1218 11.1218 k = 0.3974 0.4663-0.0000 ( 3406 PWs) bands (ev): -7.5121 -7.5121 -7.3942 -7.3942 0.3886 0.3886 1.0550 1.0550 1.8205 1.8205 2.0934 2.0934 2.2222 2.2222 2.6049 2.6049 4.9209 4.9209 5.1323 5.1323 5.2201 5.2201 5.6130 5.6130 5.7490 5.7490 8.3707 8.3707 11.2462 11.2462 k = 0.3910 0.4774-0.0000 ( 3402 PWs) bands (ev): -7.5035 -7.5035 -7.3943 -7.3943 0.4089 0.4089 1.0594 1.0594 1.7884 1.7884 2.0686 2.0686 2.2192 2.2192 2.5832 2.5832 4.9289 4.9289 5.1360 5.1360 5.2256 5.2256 5.5965 5.5965 5.7333 5.7333 8.3429 8.3429 11.3737 11.3737 k = 0.3846 0.4885-0.0000 ( 3396 PWs) bands (ev): -7.4947 -7.4947 -7.3949 -7.3949 0.4286 0.4286 1.0620 1.0620 1.7571 1.7571 2.0436 2.0436 2.2216 2.2216 2.5619 2.5619 4.9350 4.9350 5.1398 5.1398 5.2312 5.2312 5.5829 5.5829 5.7174 5.7174 8.3159 8.3159 11.5000 11.5000 k = 0.3782 0.4996-0.0000 ( 3392 PWs) bands (ev): -7.4859 -7.4859 -7.3961 -7.3961 0.4472 0.4472 1.0627 1.0627 1.7288 1.7288 2.0182 2.0182 2.2286 2.2286 2.5411 2.5411 4.9396 4.9396 5.1437 5.1437 5.2367 5.2367 5.5724 5.5724 5.7012 5.7012 8.2903 8.2903 11.6195 11.6195 k = 0.3718 0.5107-0.0000 ( 3392 PWs) bands (ev): -7.4770 -7.4770 -7.3980 -7.3980 0.4643 0.4643 1.0617 1.0617 1.7046 1.7046 1.9930 1.9930 2.2395 2.2395 2.5205 2.5205 4.9428 4.9428 5.1474 5.1474 5.2419 5.2419 5.5650 5.5650 5.6849 5.6849 8.2668 8.2668 11.7248 11.7248 k = 0.3654 0.5218-0.0000 ( 3384 PWs) bands (ev): -7.4681 -7.4681 -7.4005 -7.4005 0.4792 0.4792 1.0595 1.0595 1.6852 1.6852 1.9690 1.9690 2.2533 2.2533 2.4999 2.4999 4.9449 4.9449 5.1509 5.1509 5.2466 5.2466 5.5610 5.5610 5.6687 5.6687 8.2460 8.2460 11.8098 11.8098 k = 0.3590 0.5329-0.0000 ( 3386 PWs) bands (ev): -7.4593 -7.4593 -7.4038 -7.4038 0.4917 0.4917 1.0565 1.0565 1.6706 1.6706 1.9473 1.9473 2.2694 2.2694 2.4793 2.4793 4.9461 4.9461 5.1540 5.1540 5.2507 5.2507 5.5602 5.5602 5.6527 5.6527 8.2283 8.2283 11.8723 11.8723 k = 0.3526 0.5440-0.0000 ( 3390 PWs) bands (ev): -7.4507 -7.4507 -7.4080 -7.4080 0.5012 0.5012 1.0535 1.0535 1.6601 1.6601 1.9290 1.9290 2.2869 2.2869 2.4588 2.4588 4.9468 4.9468 5.1565 5.1565 5.2539 5.2539 5.5625 5.5625 5.6371 5.6371 8.2142 8.2142 11.9140 11.9140 k = 0.3462 0.5551-0.0000 ( 3398 PWs) bands (ev): -7.4423 -7.4423 -7.4131 -7.4131 0.5078 0.5078 1.0511 1.0511 1.6533 1.6533 1.9152 1.9152 2.3047 2.3047 2.4393 2.4393 4.9470 4.9470 5.1583 5.1583 5.2563 5.2563 5.5677 5.5677 5.6224 5.6224 8.2038 8.2038 11.9391 11.9391 k = 0.3397 0.5662-0.0000 ( 3386 PWs) bands (ev): -7.4341 -7.4341 -7.4192 -7.4192 0.5114 0.5114 1.0496 1.0496 1.6494 1.6494 1.9067 1.9067 2.3200 2.3200 2.4231 2.4231 4.9472 4.9472 5.1595 5.1595 5.2577 5.2577 5.5750 5.5750 5.6096 5.6096 8.1975 8.1975 11.9523 11.9523 k = 0.3333 0.5774-0.0000 ( 3378 PWs) bands (ev): -7.4266 -7.4266 -7.4259 -7.4259 0.5125 0.5125 1.0492 1.0492 1.6481 1.6481 1.9038 1.9038 2.3268 2.3268 2.4160 2.4160 4.9472 4.9472 5.1600 5.1600 5.2582 5.2582 5.5798 5.5798 5.6030 5.6030 8.1954 8.1954 11.9563 11.9563 k = 0.3333 0.5774-0.0000 ( 3378 PWs) bands (ev): -7.4266 -7.4266 -7.4259 -7.4259 0.5125 0.5125 1.0492 1.0492 1.6481 1.6481 1.9038 1.9038 2.3268 2.3268 2.4160 2.4160 4.9472 4.9472 5.1600 5.1600 5.2582 5.2582 5.5798 5.5798 5.6030 5.6030 8.1954 8.1954 11.9563 11.9563 k = 0.3269 0.5662-0.0000 ( 3386 PWs) bands (ev): -7.4345 -7.4345 -7.4189 -7.4189 0.5116 0.5116 1.0495 1.0495 1.6494 1.6494 1.9066 1.9066 2.3193 2.3193 2.4238 2.4238 4.9472 4.9472 5.1595 5.1595 5.2578 5.2578 5.5744 5.5744 5.6102 5.6102 8.1975 8.1975 11.9526 11.9526 k = 0.3205 0.5551-0.0000 ( 3398 PWs) bands (ev): -7.4438 -7.4438 -7.4119 -7.4119 0.5096 0.5096 1.0501 1.0501 1.6538 1.6538 1.9144 1.9144 2.3008 2.3008 2.4433 2.4433 4.9473 4.9473 5.1583 5.1583 5.2565 5.2565 5.5647 5.5647 5.6251 5.6251 8.2040 8.2040 11.9422 11.9422 k = 0.3141 0.5440-0.0000 ( 3394 PWs) bands (ev): -7.4542 -7.4542 -7.4054 -7.4054 0.5073 0.5073 1.0506 1.0506 1.6615 1.6615 1.9263 1.9263 2.2772 2.2772 2.4691 2.4691 4.9476 4.9476 5.1563 5.1563 5.2546 5.2546 5.5552 5.5552 5.6433 5.6433 8.2150 8.2150 11.9256 11.9256 k = 0.3077 0.5329-0.0000 ( 3398 PWs) bands (ev): -7.4659 -7.4659 -7.3996 -7.3996 0.5055 0.5055 1.0506 1.0506 1.6730 1.6730 1.9411 1.9411 2.2519 2.2519 2.4982 2.4982 4.9480 4.9480 5.1536 5.1536 5.2521 5.2521 5.5465 5.5465 5.6637 5.6637 8.2303 8.2303 11.9035 11.9035 k = 0.3013 0.5218-0.0000 ( 3396 PWs) bands (ev): -7.4787 -7.4787 -7.3943 -7.3943 0.5049 0.5049 1.0498 1.0498 1.6883 1.6883 1.9573 1.9573 2.2273 2.2273 2.5298 2.5298 4.9485 4.9485 5.1503 5.1503 5.2493 5.2493 5.5390 5.5390 5.6858 5.6858 8.2499 8.2499 11.8766 11.8766 k = 0.2949 0.5107-0.0000 ( 3396 PWs) bands (ev): -7.4927 -7.4927 -7.3897 -7.3897 0.5062 0.5062 1.0483 1.0483 1.7070 1.7070 1.9729 1.9729 2.2056 2.2056 2.5632 2.5632 4.9490 4.9490 5.1465 5.1465 5.2464 5.2464 5.5326 5.5326 5.7091 5.7091 8.2739 8.2739 11.8454 11.8454 k = 0.2885 0.4996-0.0000 ( 3390 PWs) bands (ev): -7.5080 -7.5080 -7.3858 -7.3858 0.5099 0.5099 1.0463 1.0463 1.7280 1.7280 1.9851 1.9851 2.1903 2.1903 2.5982 2.5982 4.9494 4.9494 5.1424 5.1424 5.2434 5.2434 5.5273 5.5273 5.7334 5.7334 8.3020 8.3020 11.8105 11.8105 k = 0.2821 0.4885-0.0000 ( 3386 PWs) bands (ev): -7.5244 -7.5244 -7.3827 -7.3827 0.5164 0.5164 1.0442 1.0442 1.7499 1.7499 1.9915 1.9915 2.1849 2.1849 2.6348 2.6348 4.9495 4.9495 5.1382 5.1382 5.2404 5.2404 5.5230 5.5230 5.7583 5.7583 8.3343 8.3343 11.7726 11.7726 k = 0.2756 0.4774-0.0000 ( 3390 PWs) bands (ev): -7.5421 -7.5421 -7.3803 -7.3803 0.5261 0.5261 1.0421 1.0421 1.7699 1.7699 1.9925 1.9925 2.1914 2.1914 2.6726 2.6726 4.9492 4.9492 5.1342 5.1342 5.2375 5.2375 5.5197 5.5197 5.7835 5.7835 8.3707 8.3707 11.7324 11.7325 k = 0.2692 0.4663-0.0000 ( 3386 PWs) bands (ev): -7.5608 -7.5608 -7.3787 -7.3787 0.5390 0.5390 1.0405 1.0405 1.7838 1.7838 1.9931 1.9931 2.2085 2.2085 2.7118 2.7118 4.9482 4.9482 5.1307 5.1307 5.2349 5.2349 5.5174 5.5174 5.8088 5.8088 8.4110 8.4110 11.6906 11.6906 k = 0.2628 0.4552-0.0000 ( 3390 PWs) bands (ev): -7.5807 -7.5807 -7.3779 -7.3779 0.5554 0.5554 1.0397 1.0397 1.7874 1.7874 2.0004 2.0004 2.2333 2.2333 2.7521 2.7521 4.9465 4.9465 5.1278 5.1278 5.2323 5.2323 5.5158 5.5158 5.8338 5.8338 8.4550 8.4550 11.6478 11.6478 k = 0.2564 0.4441-0.0000 ( 3380 PWs) bands (ev): -7.6017 -7.6017 -7.3780 -7.3780 0.5750 0.5750 1.0400 1.0400 1.7791 1.7791 2.0182 2.0182 2.2631 2.2631 2.7936 2.7936 4.9438 4.9438 5.1257 5.1257 5.2300 5.2300 5.5152 5.5152 5.8583 5.8583 8.5026 8.5026 11.6042 11.6043 k = 0.2500 0.4330-0.0000 ( 3380 PWs) bands (ev): -7.6236 -7.6236 -7.3789 -7.3789 0.5977 0.5977 1.0415 1.0415 1.7615 1.7615 2.0457 2.0457 2.2965 2.2965 2.8361 2.8361 4.9403 4.9403 5.1244 5.1244 5.2278 5.2278 5.5154 5.5154 5.8820 5.8820 8.5537 8.5537 11.5598 11.5598 k = 0.2436 0.4219-0.0000 ( 3380 PWs) bands (ev): -7.6465 -7.6465 -7.3807 -7.3807 0.6231 0.6231 1.0444 1.0444 1.7389 1.7389 2.0798 2.0798 2.3323 2.3323 2.8795 2.8795 4.9359 4.9359 5.1238 5.1238 5.2258 5.2258 5.5165 5.5165 5.9047 5.9047 8.6081 8.6081 11.5142 11.5142 k = 0.2372 0.4108-0.0000 ( 3388 PWs) bands (ev): -7.6703 -7.6703 -7.3833 -7.3833 0.6505 0.6505 1.0490 1.0490 1.7147 1.7147 2.1180 2.1180 2.3700 2.3700 2.9239 2.9239 4.9307 4.9307 5.1237 5.1237 5.2238 5.2238 5.5185 5.5185 5.9259 5.9259 8.6655 8.6655 11.4667 11.4667 k = 0.2308 0.3997-0.0000 ( 3382 PWs) bands (ev): -7.6949 -7.6949 -7.3867 -7.3867 0.6790 0.6790 1.0557 1.0557 1.6916 1.6916 2.1586 2.1586 2.4092 2.4092 2.9690 2.9690 4.9249 4.9249 5.1241 5.1241 5.2220 5.2220 5.5216 5.5216 5.9457 5.9457 8.7256 8.7256 11.4163 11.4163 k = 0.2244 0.3886-0.0000 ( 3378 PWs) bands (ev): -7.7202 -7.7202 -7.3909 -7.3909 0.7070 0.7070 1.0653 1.0653 1.6714 1.6714 2.2004 2.2004 2.4497 2.4497 3.0149 3.0149 4.9186 4.9186 5.1247 5.1247 5.2203 5.2203 5.5258 5.5258 5.9637 5.9637 8.7883 8.7883 11.3619 11.3619 k = 0.2179 0.3775-0.0000 ( 3378 PWs) bands (ev): -7.7461 -7.7461 -7.3958 -7.3958 0.7324 0.7324 1.0792 1.0792 1.6558 1.6558 2.2428 2.2428 2.4913 2.4913 3.0614 3.0614 4.9120 4.9120 5.1251 5.1251 5.2185 5.2185 5.5312 5.5312 5.9797 5.9797 8.8531 8.8531 11.3029 11.3029 k = 0.2115 0.3664-0.0000 ( 3378 PWs) bands (ev): -7.7726 -7.7726 -7.4015 -7.4015 0.7528 0.7528 1.0990 1.0990 1.6459 1.6459 2.2852 2.2852 2.5339 2.5339 3.1085 3.1085 4.9053 4.9053 5.1251 5.1251 5.2167 5.2167 5.5379 5.5379 5.9935 5.9935 8.9198 8.9198 11.2392 11.2392 k = 0.2051 0.3553-0.0000 ( 3382 PWs) bands (ev): -7.7995 -7.7995 -7.4079 -7.4079 0.7657 0.7657 1.1265 1.1265 1.6426 1.6426 2.3271 2.3271 2.5774 2.5774 3.1560 3.1560 4.8986 4.8986 5.1246 5.1246 5.2147 5.2147 5.5460 5.5460 6.0050 6.0050 8.9880 8.9880 11.1717 11.1717 k = 0.1987 0.3442-0.0000 ( 3376 PWs) bands (ev): -7.8267 -7.8267 -7.4150 -7.4150 0.7695 0.7695 1.1630 1.1630 1.6465 1.6465 2.3683 2.3683 2.6219 2.6219 3.2039 3.2039 4.8920 4.8920 5.1234 5.1234 5.2126 5.2126 5.5556 5.5556 6.0141 6.0141 9.0570 9.0570 11.1014 11.1014 k = 0.1923 0.3331-0.0000 ( 3390 PWs) bands (ev): -7.8542 -7.8542 -7.4227 -7.4227 0.7642 0.7642 1.2084 1.2084 1.6578 1.6578 2.4085 2.4085 2.6672 2.6672 3.2520 3.2520 4.8857 4.8857 5.1213 5.1213 5.2101 5.2101 5.5666 5.5666 6.0207 6.0207 9.1264 9.1264 11.0292 11.0292 k = 0.1859 0.3220-0.0000 ( 3390 PWs) bands (ev): -7.8819 -7.8819 -7.4309 -7.4309 0.7506 0.7506 1.2617 1.2617 1.6762 1.6762 2.4475 2.4475 2.7134 2.7134 3.3003 3.3003 4.8796 4.8796 5.1184 5.1184 5.2073 5.2073 5.5792 5.5792 6.0248 6.0248 9.1955 9.1955 10.9560 10.9560 k = 0.1795 0.3109-0.0000 ( 3390 PWs) bands (ev): -7.9096 -7.9096 -7.4397 -7.4397 0.7303 0.7303 1.3217 1.3217 1.7016 1.7016 2.4852 2.4852 2.7606 2.7606 3.3487 3.3487 4.8740 4.8740 5.1148 5.1148 5.2039 5.2039 5.5932 5.5932 6.0265 6.0265 9.2634 9.2634 10.8828 10.8828 k = 0.1731 0.2998-0.0000 ( 3394 PWs) bands (ev): -7.9374 -7.9374 -7.4489 -7.4489 0.7048 0.7048 1.3869 1.3869 1.7334 1.7334 2.5213 2.5213 2.8086 2.8086 3.3970 3.3970 4.8688 4.8688 5.1102 5.1102 5.2000 5.2000 5.6086 5.6086 6.0258 6.0258 9.3290 9.3290 10.8108 10.8108 k = 0.1667 0.2887-0.0000 ( 3396 PWs) bands (ev): -7.9649 -7.9649 -7.4584 -7.4584 0.6754 0.6754 1.4561 1.4561 1.7714 1.7714 2.5559 2.5559 2.8576 2.8576 3.4453 3.4453 4.8640 4.8640 5.1049 5.1049 5.1955 5.1955 5.6253 5.6253 6.0229 6.0229 9.3910 9.3910 10.7412 10.7412 k = 0.1603 0.2776-0.0000 ( 3390 PWs) bands (ev): -7.9923 -7.9923 -7.4683 -7.4683 0.6432 0.6432 1.5281 1.5281 1.8153 1.8153 2.5888 2.5888 2.9076 2.9076 3.4935 3.4935 4.8596 4.8596 5.0989 5.0989 5.1904 5.1904 5.6431 5.6431 6.0179 6.0179 9.4474 9.4474 10.6759 10.6759 k = 0.1538 0.2665-0.0000 ( 3386 PWs) bands (ev): -8.0193 -8.0193 -7.4785 -7.4785 0.6092 0.6092 1.6017 1.6017 1.8648 1.8648 2.6200 2.6200 2.9587 2.9587 3.5413 3.5413 4.8557 4.8557 5.0921 5.0921 5.1846 5.1846 5.6619 5.6619 6.0112 6.0112 9.4957 9.4957 10.6172 10.6172 k = 0.1474 0.2554-0.0000 ( 3390 PWs) bands (ev): -8.0459 -8.0459 -7.4889 -7.4889 0.5740 0.5740 1.6756 1.6756 1.9200 1.9200 2.6496 2.6496 3.0108 3.0108 3.5889 3.5889 4.8521 4.8521 5.0847 5.0847 5.1781 5.1781 5.6815 5.6815 6.0028 6.0028 9.5328 9.5328 10.5684 10.5684 k = 0.1410 0.2443-0.0000 ( 3394 PWs) bands (ev): -8.0720 -8.0720 -7.4993 -7.4993 0.5382 0.5382 1.7486 1.7486 1.9810 1.9810 2.6775 2.6775 3.0641 3.0641 3.6360 3.6360 4.8490 4.8490 5.0765 5.0765 5.1710 5.1710 5.7015 5.7015 5.9933 5.9933 9.5552 9.5552 10.5329 10.5329 k = 0.1346 0.2332-0.0000 ( 3394 PWs) bands (ev): -8.0976 -8.0976 -7.5099 -7.5099 0.5023 0.5023 1.8196 1.8196 2.0476 2.0476 2.7038 2.7038 3.1187 3.1187 3.6826 3.6826 4.8462 4.8462 5.0679 5.0679 5.1632 5.1632 5.7218 5.7218 5.9831 5.9831 9.5594 9.5594 10.5141 10.5141 k = 0.1282 0.2221-0.0000 ( 3390 PWs) bands (ev): -8.1225 -8.1225 -7.5204 -7.5204 0.4667 0.4667 1.8879 1.8879 2.1195 2.1195 2.7288 2.7288 3.1746 3.1746 3.7288 3.7288 4.8438 4.8438 5.0586 5.0586 5.1549 5.1549 5.7420 5.7420 5.9726 5.9726 9.5435 9.5435 10.5137 10.5137 k = 0.1218 0.2110-0.0000 ( 3388 PWs) bands (ev): -8.1467 -8.1467 -7.5309 -7.5309 0.4316 0.4316 1.9532 1.9532 2.1957 2.1957 2.7524 2.7524 3.2319 3.2319 3.7743 3.7743 4.8417 4.8417 5.0488 5.0488 5.1459 5.1459 5.7618 5.7618 5.9625 5.9625 9.5080 9.5080 10.5312 10.5312 k = 0.1154 0.1999-0.0000 ( 3383 PWs) bands (ev): -8.1700 -8.1700 -7.5413 -7.5413 0.3974 0.3974 2.0154 2.0154 2.2751 2.2751 2.7749 2.7749 3.2907 3.2907 3.8191 3.8191 4.8399 4.8399 5.0385 5.0385 5.1362 5.1362 5.7805 5.7805 5.9534 5.9534 9.4553 9.4553 10.5621 10.5621 k = 0.1090 0.1887-0.0000 ( 3381 PWs) bands (ev): -8.1925 -8.1925 -7.5515 -7.5515 0.3642 0.3642 2.0747 2.0747 2.3563 2.3563 2.7964 2.7964 3.3511 3.3511 3.8632 3.8632 4.8383 4.8383 5.0276 5.0276 5.1259 5.1259 5.7975 5.7975 5.9462 5.9462 9.3887 9.3887 10.5824 10.5824 k = 0.1026 0.1776-0.0000 ( 3385 PWs) bands (ev): -8.2140 -8.2140 -7.5614 -7.5614 0.3322 0.3322 2.1312 2.1312 2.4376 2.4376 2.8173 2.8173 3.4134 3.4134 3.9064 3.9064 4.8369 4.8369 5.0162 5.0162 5.1150 5.1150 5.8120 5.8120 5.9421 5.9421 9.3116 9.3116 10.5168 10.5168 k = 0.0962 0.1665-0.0000 ( 3377 PWs) bands (ev): -8.2346 -8.2346 -7.5710 -7.5710 0.3016 0.3016 2.1849 2.1849 2.5177 2.5177 2.8379 2.8379 3.4775 3.4775 3.9488 3.9488 4.8357 4.8357 5.0044 5.0044 5.1034 5.1034 5.8230 5.8230 5.9420 5.9420 9.2271 9.2271 10.4198 10.4198 k = 0.0897 0.1554-0.0000 ( 3383 PWs) bands (ev): -8.2541 -8.2541 -7.5803 -7.5803 0.2725 0.2725 2.2358 2.2358 2.5950 2.5950 2.8585 2.8585 3.5437 3.5437 3.9901 3.9901 4.8345 4.8345 4.9920 4.9920 5.0912 5.0912 5.8302 5.8302 5.9467 5.9467 9.1375 9.1375 10.3188 10.3188 k = 0.0833 0.1443-0.0000 ( 3371 PWs) bands (ev): -8.2724 -8.2724 -7.5891 -7.5891 0.2450 0.2450 2.2838 2.2838 2.6681 2.6681 2.8797 2.8797 3.6120 3.6120 4.0304 4.0304 4.8335 4.8335 4.9792 4.9792 5.0782 5.0782 5.8340 5.8340 5.9558 5.9558 9.0448 9.0448 10.2170 10.2170 k = 0.0769 0.1332-0.0000 ( 3381 PWs) bands (ev): -8.2896 -8.2896 -7.5975 -7.5975 0.2193 0.2193 2.3285 2.3285 2.7352 2.7352 2.9022 2.9022 3.6823 3.6823 4.0695 4.0695 4.8325 4.8325 4.9658 4.9658 5.0643 5.0643 5.8356 5.8356 5.9680 5.9680 8.9508 8.9508 10.1157 10.1157 k = 0.0705 0.1221-0.0000 ( 3379 PWs) bands (ev): -8.3056 -8.3056 -7.6054 -7.6054 0.1954 0.1954 2.3698 2.3698 2.7948 2.7948 2.9269 2.9269 3.7545 3.7545 4.1072 4.1072 4.8315 4.8315 4.9520 4.9520 5.0497 5.0497 5.8363 5.8363 5.9823 5.9823 8.8569 8.8569 10.0160 10.0160 k = 0.0641 0.1110-0.0000 ( 3387 PWs) bands (ev): -8.3204 -8.3204 -7.6128 -7.6128 0.1733 0.1733 2.4074 2.4074 2.8451 2.8451 2.9550 2.9550 3.8284 3.8284 4.1434 4.1434 4.8304 4.8304 4.9378 4.9378 5.0342 5.0342 5.8368 5.8368 5.9977 5.9977 8.7648 8.7648 9.9188 9.9188 k = 0.0577 0.0999-0.0000 ( 3377 PWs) bands (ev): -8.3339 -8.3339 -7.6195 -7.6195 0.1532 0.1532 2.4412 2.4412 2.8856 2.8856 2.9863 2.9863 3.9032 3.9032 4.1780 4.1780 4.8292 4.8292 4.9235 4.9235 5.0179 5.0179 5.8376 5.8376 6.0135 6.0135 8.6756 8.6756 9.8253 9.8253 k = 0.0513 0.0888-0.0000 ( 3375 PWs) bands (ev): -8.3460 -8.3460 -7.6257 -7.6257 0.1350 0.1350 2.4710 2.4710 2.9177 2.9177 3.0192 3.0192 3.9782 3.9782 4.2107 4.2107 4.8276 4.8276 4.9091 4.9091 5.0008 5.0008 5.8388 5.8388 6.0293 6.0293 8.5909 8.5909 9.7366 9.7366 k = 0.0449 0.0777-0.0000 ( 3375 PWs) bands (ev): -8.3568 -8.3568 -7.6312 -7.6312 0.1189 0.1189 2.4968 2.4968 2.9441 2.9441 3.0506 3.0506 4.0522 4.0522 4.2413 4.2413 4.8256 4.8256 4.8948 4.8948 4.9828 4.9828 5.8403 5.8403 6.0447 6.0447 8.5119 8.5119 9.6540 9.6540 k = 0.0385 0.0666-0.0000 ( 3381 PWs) bands (ev): -8.3662 -8.3662 -7.6360 -7.6360 0.1049 0.1049 2.5187 2.5187 2.9666 2.9666 3.0786 3.0786 4.1238 4.1238 4.2698 4.2698 4.8227 4.8227 4.8811 4.8811 4.9644 4.9644 5.8419 5.8419 6.0594 6.0594 8.4401 8.4401 9.5788 9.5788 k = 0.0321 0.0555-0.0000 ( 3385 PWs) bands (ev): -8.3741 -8.3741 -7.6402 -7.6402 0.0929 0.0929 2.5369 2.5369 2.9861 2.9861 3.1019 3.1019 4.1910 4.1910 4.2960 4.2960 4.8187 4.8187 4.8683 4.8683 4.9461 4.9461 5.8435 5.8435 6.0729 6.0729 8.3767 8.3767 9.5123 9.5123 k = 0.0256 0.0444-0.0000 ( 3385 PWs) bands (ev): -8.3807 -8.3807 -7.6436 -7.6436 0.0831 0.0831 2.5514 2.5514 3.0029 3.0029 3.1205 3.1205 4.2505 4.2505 4.3208 4.3208 4.8132 4.8132 4.8570 4.8570 4.9288 4.9288 5.8450 5.8450 6.0848 6.0848 8.3228 8.3228 9.4558 9.4558 k = 0.0192 0.0333-0.0000 ( 3381 PWs) bands (ev): -8.3858 -8.3858 -7.6463 -7.6463 0.0755 0.0755 2.5624 2.5624 3.0166 3.0166 3.1343 3.1343 4.2966 4.2966 4.3469 4.3469 4.8058 4.8058 4.8478 4.8478 4.9138 4.9138 5.8462 5.8462 6.0948 6.0948 8.2797 8.2797 9.4105 9.4105 k = 0.0128 0.0222-0.0000 ( 3381 PWs) bands (ev): -8.3895 -8.3895 -7.6482 -7.6482 0.0700 0.0700 2.5701 2.5701 3.0269 3.0269 3.1438 3.1438 4.3239 4.3239 4.3761 4.3761 4.7976 4.7976 4.8409 4.8409 4.9025 4.9025 5.8470 5.8470 6.1023 6.1023 8.2482 8.2482 9.3774 9.3774 k = 0.0064 0.0111-0.0000 ( 3381 PWs) bands (ev): -8.3917 -8.3917 -7.6493 -7.6493 0.0667 0.0667 2.5747 2.5747 3.0332 3.0332 3.1492 3.1492 4.3368 4.3368 4.3997 4.3997 4.7906 4.7906 4.8366 4.8366 4.8956 4.8956 5.8475 5.8475 6.1069 6.1069 8.2290 8.2290 9.3571 9.3571 k = 0.0000 0.0000 0.0000 ( 3381 PWs) bands (ev): -8.3924 -8.3924 -7.6497 -7.6497 0.0656 0.0656 2.5762 2.5762 3.0354 3.0354 3.1510 3.1510 4.3407 4.3407 4.4085 4.4085 4.7879 4.7879 4.8351 4.8351 4.8933 4.8933 5.8476 5.8476 6.1085 6.1085 8.2226 8.2226 9.3503 9.3503 k = 0.0000 0.0000 0.0000 ( 3381 PWs) bands (ev): -8.3924 -8.3924 -7.6497 -7.6497 0.0656 0.0656 2.5762 2.5762 3.0354 3.0354 3.1510 3.1510 4.3407 4.3407 4.4085 4.4085 4.7879 4.7879 4.8351 4.8351 4.8933 4.8933 5.8476 5.8476 6.1085 6.1085 8.2226 8.2226 9.3503 9.3503 k = 0.0000 0.0000 0.0125 ( 3381 PWs) bands (ev): -8.3918 -8.3918 -7.6506 -7.6506 0.0684 0.0684 2.5766 2.5766 3.0357 3.0357 3.1486 3.1486 4.3347 4.3347 4.4078 4.4078 4.7886 4.7886 4.8351 4.8351 4.8938 4.8938 5.8481 5.8481 6.1092 6.1092 8.2289 8.2289 9.3513 9.3513 k = 0.0000 0.0000 0.0249 ( 3375 PWs) bands (ev): -8.3899 -8.3899 -7.6533 -7.6533 0.0765 0.0765 2.5775 2.5775 3.0365 3.0365 3.1415 3.1415 4.3173 4.3173 4.4056 4.4056 4.7905 4.7905 4.8351 4.8351 4.8956 4.8956 5.8496 5.8496 6.1112 6.1112 8.2479 8.2479 9.3541 9.3541 k = 0.0000 0.0000 0.0374 ( 3375 PWs) bands (ev): -8.3868 -8.3868 -7.6577 -7.6577 0.0900 0.0900 2.5789 2.5789 3.0377 3.0377 3.1295 3.1295 4.2895 4.2895 4.4021 4.4021 4.7932 4.7932 4.8351 4.8351 4.8982 4.8982 5.8521 5.8521 6.1145 6.1145 8.2790 8.2790 9.3587 9.3587 k = 0.0000 0.0000 0.0499 ( 3375 PWs) bands (ev): -8.3825 -8.3825 -7.6638 -7.6638 0.1088 0.1088 2.5809 2.5809 3.0395 3.0395 3.1125 3.1125 4.2530 4.2530 4.3972 4.3972 4.7962 4.7962 4.8351 4.8351 4.9016 4.9016 5.8555 5.8555 6.1190 6.1190 8.3214 8.3214 9.3651 9.3651 k = 0.0000 0.0000 0.0623 ( 3387 PWs) bands (ev): -8.3770 -8.3770 -7.6716 -7.6716 0.1329 0.1329 2.5834 2.5834 3.0417 3.0417 3.0903 3.0903 4.2095 4.2095 4.3911 4.3911 4.7991 4.7991 4.8349 4.8349 4.9054 4.9054 5.8597 5.8597 6.1246 6.1246 8.3742 8.3742 9.3733 9.3733 k = 0.0000 0.0000 0.0748 ( 3399 PWs) bands (ev): -8.3703 -8.3703 -7.6810 -7.6810 0.1621 0.1621 2.5863 2.5863 3.0444 3.0444 3.0627 3.0627 4.1609 4.1609 4.3838 4.3838 4.8017 4.8017 4.8348 4.8348 4.9094 4.9094 5.8646 5.8646 6.1313 6.1313 8.4362 8.4362 9.3831 9.3831 k = 0.0000 0.0000 0.0873 ( 3399 PWs) bands (ev): -8.3624 -8.3624 -7.6919 -7.6919 0.1963 0.1963 2.5895 2.5895 3.0294 3.0294 3.0475 3.0475 4.1091 4.1091 4.3756 4.3756 4.8040 4.8040 4.8347 4.8347 4.9136 4.9136 5.8703 5.8703 6.1388 6.1388 8.5060 8.5060 9.3945 9.3945 k = 0.0000 0.0000 0.0998 ( 3399 PWs) bands (ev): -8.3534 -8.3534 -7.7043 -7.7043 0.2354 0.2354 2.5929 2.5929 2.9904 2.9904 3.0509 3.0509 4.0556 4.0556 4.3665 4.3665 4.8059 4.8059 4.8346 4.8346 4.9175 4.9175 5.8764 5.8764 6.1472 6.1472 8.5825 8.5825 9.4074 9.4074 k = 0.0000 0.0000 0.1122 ( 3405 PWs) bands (ev): -8.3432 -8.3432 -7.7180 -7.7180 0.2792 0.2792 2.5961 2.5961 2.9456 2.9456 3.0546 3.0546 4.0019 4.0019 4.3568 4.3568 4.8075 4.8075 4.8344 4.8344 4.9213 4.9213 5.8830 5.8830 6.1561 6.1561 8.6640 8.6640 9.4216 9.4216 k = 0.0000 0.0000 0.1247 ( 3393 PWs) bands (ev): -8.3321 -8.3321 -7.7330 -7.7330 0.3274 0.3274 2.5987 2.5987 2.8954 2.8954 3.0586 3.0586 3.9495 3.9495 4.3465 4.3465 4.8088 4.8088 4.8343 4.8343 4.9248 4.9248 5.8900 5.8900 6.1655 6.1655 8.7493 8.7493 9.4371 9.4371 k = 0.0000 0.0000 0.1372 ( 3399 PWs) bands (ev): -8.3199 -8.3199 -7.7490 -7.7490 0.3799 0.3799 2.5998 2.5998 2.8408 2.8408 3.0628 3.0628 3.8993 3.8993 4.3360 4.3360 4.8097 4.8097 4.8341 4.8341 4.9278 4.9278 5.8971 5.8971 6.1751 6.1751 8.8369 8.8369 9.4537 9.4537 k = 0.0000 0.0000 0.1496 ( 3388 PWs) bands (ev): -8.3069 -8.3069 -7.7661 -7.7661 0.4363 0.4363 2.5970 2.5970 2.7842 2.7842 3.0671 3.0671 3.8523 3.8523 4.3252 4.3252 4.8106 4.8106 4.8340 4.8340 4.9306 4.9306 5.9043 5.9043 6.1849 6.1849 8.9253 8.9253 9.4712 9.4712 k = 0.0000 0.0000 0.1621 ( 3388 PWs) bands (ev): -8.2930 -8.2930 -7.7839 -7.7839 0.4962 0.4962 2.5849 2.5849 2.7317 2.7317 3.0715 3.0715 3.8088 3.8088 4.3145 4.3145 4.8112 4.8112 4.8338 4.8338 4.9331 4.9331 5.9114 5.9114 6.1946 6.1946 9.0131 9.0131 9.4895 9.4895 k = 0.0000 0.0000 0.1746 ( 3388 PWs) bands (ev): -8.2783 -8.2783 -7.8025 -7.8025 0.5594 0.5594 2.5527 2.5527 2.6946 2.6946 3.0758 3.0758 3.7693 3.7693 4.3040 4.3040 4.8117 4.8117 4.8337 4.8337 4.9352 4.9352 5.9184 5.9184 6.2041 6.2041 9.0986 9.0986 9.5086 9.5086 k = 0.0000 0.0000 0.1870 ( 3382 PWs) bands (ev): -8.2630 -8.2630 -7.8215 -7.8215 0.6252 0.6252 2.4965 2.4965 2.6778 2.6778 3.0800 3.0800 3.7339 3.7339 4.2938 4.2938 4.8121 4.8121 4.8335 4.8335 4.9371 4.9371 5.9251 5.9251 6.2132 6.2132 9.1804 9.1804 9.5284 9.5284 k = 0.0000 0.0000 0.1995 ( 3400 PWs) bands (ev): -8.2473 -8.2473 -7.8408 -7.8408 0.6931 0.6931 2.4259 2.4259 2.6728 2.6728 3.0840 3.0840 3.7025 3.7025 4.2842 4.2842 4.8123 4.8123 4.8333 4.8333 4.9387 4.9387 5.9314 5.9314 6.2217 6.2217 9.2567 9.2567 9.5489 9.5489 k = 0.0000 0.0000 0.2120 ( 3412 PWs) bands (ev): -8.2312 -8.2312 -7.8601 -7.8601 0.7622 0.7622 2.3489 2.3489 2.6727 2.6727 3.0878 3.0878 3.6751 3.6751 4.2754 4.2754 4.8125 4.8125 4.8330 4.8330 4.9400 4.9400 5.9372 5.9372 6.2296 6.2296 9.3257 9.3257 9.5704 9.5704 k = 0.0000 0.0000 0.2244 ( 3412 PWs) bands (ev): -8.2152 -8.2152 -7.8791 -7.8791 0.8313 0.8313 2.2701 2.2701 2.6746 2.6746 3.0913 3.0913 3.6517 3.6517 4.2673 4.2673 4.8127 4.8127 4.8329 4.8329 4.9412 4.9412 5.9425 5.9425 6.2367 6.2367 9.3855 9.3855 9.5930 9.5930 k = 0.0000 0.0000 0.2369 ( 3424 PWs) bands (ev): -8.1995 -8.1995 -7.8974 -7.8974 0.8991 0.8991 2.1927 2.1927 2.6771 2.6771 3.0943 3.0943 3.6320 3.6320 4.2603 4.2603 4.8127 4.8127 4.8327 4.8327 4.9421 4.9421 5.9470 5.9470 6.2429 6.2429 9.4346 9.4346 9.6167 9.6167 k = 0.0000 0.0000 0.2494 ( 3418 PWs) bands (ev): -8.1846 -8.1846 -7.9144 -7.9144 0.9632 0.9632 2.1197 2.1197 2.6797 2.6797 3.0969 3.0969 3.6160 3.6160 4.2544 4.2544 4.8129 4.8129 4.8326 4.8326 4.9429 4.9429 5.9509 5.9509 6.2481 6.2481 9.4723 9.4723 9.6409 9.6409 k = 0.0000 0.0000 0.2619 ( 3406 PWs) bands (ev): -8.1713 -8.1713 -7.9295 -7.9295 1.0208 1.0208 2.0548 2.0548 2.6820 2.6820 3.0991 3.0991 3.6037 3.6037 4.2496 4.2496 4.8130 4.8130 4.8325 4.8325 4.9435 4.9435 5.9541 5.9541 6.2523 6.2523 9.4992 9.4992 9.6635 9.6635 k = 0.0000 0.0000 0.2743 ( 3406 PWs) bands (ev): -8.1605 -8.1605 -7.9415 -7.9415 1.0676 1.0676 2.0024 2.0024 2.6837 2.6837 3.1006 3.1006 3.5949 3.5949 4.2462 4.2462 4.8130 4.8130 4.8325 4.8325 4.9439 4.9439 5.9563 5.9563 6.2553 6.2553 9.5170 9.5170 9.6819 9.6819 k = 0.0000 0.0000 0.2868 ( 3406 PWs) bands (ev): -8.1533 -8.1533 -7.9495 -7.9495 1.0988 1.0988 1.9679 1.9679 2.6848 2.6848 3.1015 3.1015 3.5896 3.5896 4.2441 4.2441 4.8130 4.8130 4.8324 4.8324 4.9442 4.9442 5.9577 5.9577 6.2572 6.2572 9.5270 9.5270 9.6940 9.6940 k = 0.0000 0.0000 0.2993 ( 3400 PWs) bands (ev): -8.1508 -8.1508 -7.9522 -7.9522 1.1098 1.1098 1.9557 1.9557 2.6852 2.6852 3.1019 3.1019 3.5879 3.5879 4.2434 4.2434 4.8131 4.8131 4.8324 4.8324 4.9443 4.9443 5.9581 5.9581 6.2578 6.2578 9.5302 9.5302 9.6982 9.6982 k = 0.0000 0.0000 0.2993 ( 3400 PWs) bands (ev): -8.1508 -8.1508 -7.9522 -7.9522 1.1098 1.1098 1.9557 1.9557 2.6852 2.6852 3.1019 3.1019 3.5879 3.5879 4.2434 4.2434 4.8131 4.8131 4.8324 4.8324 4.9443 4.9443 5.9581 5.9581 6.2578 6.2578 9.5302 9.5302 9.6982 9.6982 k = 0.0111 0.0064 0.2993 ( 3402 PWs) bands (ev): -8.1501 -8.1501 -7.9517 -7.9517 1.1100 1.1100 1.9541 1.9541 2.6852 2.6852 3.1012 3.1012 3.5847 3.5847 4.2366 4.2366 4.8154 4.8154 4.8334 4.8334 4.9467 4.9467 5.9563 5.9563 6.2547 6.2547 9.5369 9.5369 9.7010 9.7010 k = 0.0222 0.0128 0.2993 ( 3406 PWs) bands (ev): -8.1481 -8.1481 -7.9502 -7.9502 1.1108 1.1108 1.9495 1.9495 2.6850 2.6850 3.0991 3.0991 3.5751 3.5751 4.2171 4.2171 4.8216 4.8216 4.8364 4.8364 4.9542 4.9542 5.9510 5.9510 6.2455 6.2455 9.5568 9.5568 9.7091 9.7091 k = 0.0333 0.0192 0.2993 ( 3414 PWs) bands (ev): -8.1448 -8.1448 -7.9476 -7.9476 1.1119 1.1119 1.9417 1.9417 2.6846 2.6846 3.0955 3.0955 3.5593 3.5593 4.1867 4.1867 4.8288 4.8288 4.8423 4.8423 4.9669 4.9669 5.9420 5.9420 6.2309 6.2309 9.5887 9.5887 9.7225 9.7225 k = 0.0444 0.0257 0.2993 ( 3414 PWs) bands (ev): -8.1402 -8.1402 -7.9440 -7.9440 1.1135 1.1135 1.9309 1.9309 2.6841 2.6841 3.0903 3.0903 3.5376 3.5376 4.1482 4.1482 4.8339 4.8339 4.8523 4.8523 4.9843 4.9843 5.9293 5.9293 6.2118 6.2118 9.6306 9.6306 9.7410 9.7410 k = 0.0556 0.0321 0.2993 ( 3402 PWs) bands (ev): -8.1343 -8.1343 -7.9393 -7.9393 1.1154 1.1154 1.9171 1.9171 2.6833 2.6833 3.0833 3.0833 3.5102 3.5102 4.1038 4.1038 4.8367 4.8367 4.8654 4.8654 5.0056 5.0056 5.9129 5.9129 6.1893 6.1893 9.6775 9.6775 9.7667 9.7667 k = 0.0667 0.0385 0.2993 ( 3398 PWs) bands (ev): -8.1271 -8.1271 -7.9337 -7.9337 1.1174 1.1174 1.9003 1.9003 2.6823 2.6823 3.0741 3.0741 3.4777 3.4777 4.0559 4.0559 4.8378 4.8378 4.8802 4.8802 5.0294 5.0294 5.8928 5.8928 6.1645 6.1645 9.7186 9.7186 9.8068 9.8068 k = 0.0778 0.0449 0.2993 ( 3396 PWs) bands (ev): -8.1187 -8.1187 -7.9271 -7.9271 1.1196 1.1196 1.8805 1.8805 2.6808 2.6808 3.0622 3.0622 3.4409 3.4409 4.0062 4.0062 4.8376 4.8376 4.8963 4.8963 5.0544 5.0544 5.8690 5.8690 6.1385 6.1385 9.7439 9.7439 9.8670 9.8670 k = 0.0889 0.0513 0.2993 ( 3400 PWs) bands (ev): -8.1090 -8.1090 -7.9196 -7.9196 1.1216 1.1216 1.8579 1.8579 2.6789 2.6789 3.0470 3.0470 3.4006 3.4006 3.9561 3.9561 4.8365 4.8365 4.9132 4.9132 5.0795 5.0795 5.8420 5.8420 6.1125 6.1125 9.7550 9.7550 9.9413 9.9413 k = 0.1000 0.0577 0.2993 ( 3400 PWs) bands (ev): -8.0982 -8.0982 -7.9111 -7.9111 1.1233 1.1233 1.8324 1.8324 2.6765 2.6765 3.0279 3.0279 3.3582 3.3582 3.9066 3.9066 4.8345 4.8345 4.9308 4.9308 5.1040 5.1040 5.8124 5.8124 6.0869 6.0869 9.7540 9.7540 10.0230 10.0230 k = 0.1111 0.0642 0.2993 ( 3396 PWs) bands (ev): -8.0862 -8.0862 -7.9018 -7.9018 1.1245 1.1245 1.8041 1.8041 2.6734 2.6734 3.0041 3.0041 3.3154 3.3154 3.8585 3.8585 4.8317 4.8317 4.9488 4.9488 5.1274 5.1274 5.7810 5.7810 6.0624 6.0624 9.7412 9.7412 10.1079 10.1079 k = 0.1222 0.0706 0.2993 ( 3400 PWs) bands (ev): -8.0730 -8.0730 -7.8915 -7.8915 1.1249 1.1249 1.7730 1.7730 2.6695 2.6695 2.9748 2.9748 3.2736 3.2736 3.8121 3.8121 4.8285 4.8285 4.9668 4.9668 5.1491 5.1491 5.7489 5.7489 6.0390 6.0390 9.7163 9.7163 10.1929 10.1929 k = 0.1333 0.0770 0.2993 ( 3402 PWs) bands (ev): -8.0588 -8.0588 -7.8805 -7.8805 1.1242 1.1242 1.7393 1.7393 2.6646 2.6646 2.9396 2.9396 3.2345 3.2345 3.7678 3.7678 4.8247 4.8247 4.9846 4.9846 5.1690 5.1690 5.7171 5.7171 6.0168 6.0168 9.6800 9.6800 10.2750 10.2750 k = 0.1444 0.0834 0.2993 ( 3398 PWs) bands (ev): -8.0436 -8.0436 -7.8687 -7.8687 1.1220 1.1220 1.7029 1.7029 2.6585 2.6585 2.8991 2.8991 3.1989 3.1989 3.7256 3.7256 4.8205 4.8205 5.0021 5.0021 5.1868 5.1868 5.6868 5.6868 5.9958 5.9958 9.6333 9.6333 10.3512 10.3512 k = 0.1556 0.0898 0.2993 ( 3402 PWs) bands (ev): -8.0274 -8.0274 -7.8562 -7.8562 1.1180 1.1180 1.6640 1.6640 2.6507 2.6507 2.8547 2.8547 3.1667 3.1667 3.6856 3.6856 4.8159 4.8159 5.0189 5.0189 5.2024 5.2024 5.6589 5.6589 5.9761 5.9761 9.5781 9.5781 10.4179 10.4179 k = 0.1667 0.0962 0.2993 ( 3400 PWs) bands (ev): -8.0102 -8.0102 -7.8429 -7.8429 1.1117 1.1117 1.6226 1.6226 2.6405 2.6405 2.8089 2.8089 3.1377 3.1377 3.6475 3.6475 4.8109 4.8109 5.0349 5.0349 5.2155 5.2155 5.6343 5.6343 5.9575 5.9575 9.5161 9.5161 10.4718 10.4718 k = 0.1778 0.1026 0.2993 ( 3404 PWs) bands (ev): -7.9922 -7.9922 -7.8291 -7.8291 1.1027 1.1027 1.5789 1.5789 2.6265 2.6265 2.7649 2.7649 3.1111 3.1111 3.6114 3.6114 4.8055 4.8055 5.0499 5.0499 5.2262 5.2262 5.6137 5.6137 5.9400 5.9400 9.4488 9.4488 10.5097 10.5097 k = 0.1889 0.1091 0.2993 ( 3396 PWs) bands (ev): -7.9734 -7.9734 -7.8147 -7.8147 1.0906 1.0906 1.5330 1.5330 2.6065 2.6065 2.7265 2.7265 3.0863 3.0863 3.5772 3.5772 4.7999 4.7999 5.0638 5.0638 5.2343 5.2343 5.5978 5.5978 5.9239 5.9239 9.3779 9.3779 10.5293 10.5293 k = 0.2000 0.1155 0.2993 ( 3396 PWs) bands (ev): -7.9539 -7.9539 -7.7997 -7.7997 1.0749 1.0749 1.4851 1.4851 2.5792 2.5792 2.6968 2.6968 3.0628 3.0628 3.5447 3.5447 4.7939 4.7939 5.0763 5.0763 5.2400 5.2400 5.5869 5.5869 5.9089 5.9089 9.3045 9.3045 10.5302 10.5302 k = 0.2111 0.1219 0.2993 ( 3396 PWs) bands (ev): -7.9338 -7.9338 -7.7844 -7.7844 1.0552 1.0552 1.4356 1.4356 2.5459 2.5459 2.6754 2.6754 3.0403 3.0403 3.5138 3.5138 4.7875 4.7875 5.0875 5.0875 5.2434 5.2434 5.5809 5.5809 5.8953 5.8953 9.2297 9.2297 10.5136 10.5136 k = 0.2222 0.1283 0.2993 ( 3400 PWs) bands (ev): -7.9130 -7.9130 -7.7686 -7.7686 1.0312 1.0312 1.3848 1.3848 2.5105 2.5105 2.6597 2.6597 3.0186 3.0186 3.4845 3.4845 4.7809 4.7809 5.0971 5.0971 5.2450 5.2450 5.5797 5.5797 5.8830 5.8830 9.1542 9.1542 10.4824 10.4824 k = 0.2333 0.1347 0.2993 ( 3396 PWs) bands (ev): -7.8918 -7.8918 -7.7526 -7.7526 1.0027 1.0027 1.3330 1.3330 2.4762 2.4762 2.6472 2.6472 2.9977 2.9977 3.4567 3.4567 4.7741 4.7741 5.1054 5.1054 5.2451 5.2451 5.5830 5.5830 5.8722 5.8722 9.0788 9.0788 10.4397 10.4397 k = 0.2444 0.1411 0.2993 ( 3392 PWs) bands (ev): -7.8702 -7.8702 -7.7363 -7.7363 0.9695 0.9695 1.2808 1.2808 2.4446 2.4446 2.6365 2.6365 2.9775 2.9775 3.4304 3.4304 4.7670 4.7670 5.1121 5.1121 5.2443 5.2443 5.5902 5.5902 5.8628 5.8628 9.0041 9.0041 10.3886 10.3886 k = 0.2556 0.1475 0.2993 ( 3390 PWs) bands (ev): -7.8483 -7.8483 -7.7199 -7.7199 0.9316 0.9316 1.2285 1.2285 2.4166 2.4166 2.6270 2.6270 2.9580 2.9580 3.4055 3.4055 4.7597 4.7597 5.1175 5.1175 5.2429 5.2429 5.6007 5.6007 5.8549 5.8549 8.9304 8.9304 10.3316 10.3316 k = 0.2667 0.1540 0.2993 ( 3386 PWs) bands (ev): -7.8262 -7.8262 -7.7034 -7.7034 0.8894 0.8894 1.1767 1.1767 2.3925 2.3925 2.6183 2.6183 2.9393 2.9393 3.3820 3.3820 4.7523 4.7523 5.1217 5.1217 5.2410 5.2410 5.6141 5.6141 5.8486 5.8486 8.8583 8.8583 10.2706 10.2706 k = 0.2778 0.1604 0.2993 ( 3398 PWs) bands (ev): -7.8040 -7.8040 -7.6869 -7.6869 0.8433 0.8433 1.1256 1.1256 2.3722 2.3722 2.6106 2.6106 2.9214 2.9214 3.3601 3.3601 4.7448 4.7448 5.1246 5.1246 5.2389 5.2389 5.6296 5.6296 5.8439 5.8439 8.7879 8.7879 10.2073 10.2073 k = 0.2889 0.1668 0.2993 ( 3398 PWs) bands (ev): -7.7818 -7.7818 -7.6705 -7.6705 0.7939 0.7939 1.0756 1.0756 2.3552 2.3552 2.6037 2.6037 2.9043 2.9043 3.3397 3.3397 4.7372 4.7372 5.1266 5.1266 5.2366 5.2366 5.6470 5.6470 5.8409 5.8409 8.7196 8.7196 10.1426 10.1426 k = 0.3000 0.1732 0.2993 ( 3396 PWs) bands (ev): -7.7597 -7.7597 -7.6544 -7.6544 0.7420 0.7420 1.0267 1.0267 2.3412 2.3412 2.5977 2.5977 2.8881 2.8881 3.3208 3.3208 4.7297 4.7297 5.1278 5.1278 5.2341 5.2341 5.6656 5.6656 5.8399 5.8399 8.6537 8.6537 10.0774 10.0774 k = 0.3111 0.1796 0.2993 ( 3392 PWs) bands (ev): -7.7378 -7.7378 -7.6385 -7.6385 0.6883 0.6883 0.9792 0.9792 2.3295 2.3295 2.5928 2.5928 2.8728 2.8728 3.3035 3.3035 4.7222 4.7222 5.1284 5.1284 5.2315 5.2315 5.6846 5.6846 5.8412 5.8412 8.5903 8.5903 10.0124 10.0124 k = 0.3222 0.1860 0.2993 ( 3388 PWs) bands (ev): -7.7163 -7.7163 -7.6230 -7.6230 0.6338 0.6338 0.9332 0.9332 2.3198 2.3198 2.5890 2.5890 2.8584 2.8584 3.2879 3.2879 4.7148 4.7148 5.1284 5.1284 5.2285 5.2285 5.7032 5.7032 5.8451 5.8451 8.5297 8.5297 9.9481 9.9481 k = 0.3333 0.1925 0.2993 ( 3388 PWs) bands (ev): -7.6951 -7.6951 -7.6079 -7.6079 0.5793 0.5793 0.8887 0.8887 2.3114 2.3114 2.5863 2.5863 2.8448 2.8448 3.2740 3.2740 4.7076 4.7076 5.1279 5.1279 5.2254 5.2254 5.7205 5.7205 5.8522 5.8522 8.4721 8.4721 9.8850 9.8850 k = 0.3444 0.1989 0.2993 ( 3384 PWs) bands (ev): -7.6746 -7.6746 -7.5934 -7.5934 0.5254 0.5254 0.8460 0.8460 2.3041 2.3041 2.5846 2.5846 2.8321 2.8321 3.2618 3.2618 4.7006 4.7006 5.1271 5.1271 5.2221 5.2221 5.7356 5.7356 5.8629 5.8629 8.4176 8.4176 9.8234 9.8234 k = 0.3556 0.2053 0.2993 ( 3380 PWs) bands (ev): -7.6546 -7.6546 -7.5796 -7.5796 0.4728 0.4728 0.8051 0.8051 2.2975 2.2975 2.5840 2.5840 2.8203 2.8203 3.2513 3.2513 4.6937 4.6937 5.1261 5.1261 5.2187 5.2187 5.7479 5.7479 5.8775 5.8775 8.3663 8.3663 9.7636 9.7636 k = 0.3667 0.2117 0.2993 ( 3376 PWs) bands (ev): -7.6355 -7.6355 -7.5665 -7.5665 0.4221 0.4221 0.7663 0.7663 2.2914 2.2914 2.5843 2.5843 2.8094 2.8094 3.2425 3.2425 4.6871 4.6871 5.1248 5.1248 5.2151 5.2151 5.7575 5.7575 5.8955 5.8955 8.3184 8.3184 9.7060 9.7060 k = 0.3778 0.2181 0.2993 ( 3380 PWs) bands (ev): -7.6172 -7.6172 -7.5543 -7.5543 0.3739 0.3739 0.7298 0.7298 2.2856 2.2856 2.5853 2.5853 2.7993 2.7993 3.2353 3.2353 4.6808 4.6808 5.1234 5.1234 5.2114 5.2114 5.7646 5.7646 5.9160 5.9160 8.2739 8.2739 9.6510 9.6510 k = 0.3889 0.2245 0.2993 ( 3384 PWs) bands (ev): -7.5999 -7.5999 -7.5430 -7.5430 0.3285 0.3285 0.6957 0.6957 2.2802 2.2802 2.5869 2.5869 2.7900 2.7900 3.2297 3.2297 4.6748 4.6748 5.1219 5.1219 5.2078 5.2078 5.7701 5.7701 5.9379 5.9379 8.2331 8.2331 9.5989 9.5989 k = 0.4000 0.2309 0.2993 ( 3388 PWs) bands (ev): -7.5837 -7.5837 -7.5327 -7.5327 0.2863 0.2863 0.6641 0.6641 2.2750 2.2750 2.5888 2.5888 2.7816 2.7816 3.2254 3.2254 4.6691 4.6691 5.1203 5.1203 5.2041 5.2041 5.7742 5.7742 5.9603 5.9603 8.1960 8.1960 9.5500 9.5500 k = 0.4111 0.2374 0.2993 ( 3386 PWs) bands (ev): -7.5687 -7.5687 -7.5236 -7.5236 0.2478 0.2478 0.6354 0.6354 2.2701 2.2701 2.5909 2.5909 2.7740 2.7740 3.2224 3.2224 4.6639 4.6639 5.1188 5.1188 5.2007 5.2007 5.7775 5.7775 5.9824 5.9824 8.1626 8.1626 9.5048 9.5048 k = 0.4222 0.2438 0.2993 ( 3386 PWs) bands (ev): -7.5549 -7.5549 -7.5156 -7.5156 0.2131 0.2131 0.6097 0.6097 2.2656 2.2656 2.5930 2.5930 2.7673 2.7673 3.2205 3.2205 4.6591 4.6591 5.1173 5.1173 5.1974 5.1974 5.7802 5.7802 6.0034 6.0034 8.1331 8.1331 9.4636 9.4636 k = 0.4333 0.2502 0.2993 ( 3382 PWs) bands (ev): -7.5424 -7.5424 -7.5088 -7.5088 0.1826 0.1826 0.5871 0.5871 2.2616 2.2616 2.5950 2.5950 2.7615 2.7615 3.2194 3.2194 4.6549 4.6549 5.1159 5.1159 5.1944 5.1944 5.7823 5.7823 6.0229 6.0229 8.1074 8.1074 9.4269 9.4269 k = 0.4444 0.2566 0.2993 ( 3374 PWs) bands (ev): -7.5313 -7.5313 -7.5034 -7.5034 0.1564 0.1564 0.5677 0.5677 2.2581 2.2581 2.5969 2.5969 2.7566 2.7566 3.2190 3.2190 4.6512 4.6512 5.1146 5.1146 5.1918 5.1918 5.7840 5.7840 6.0403 6.0403 8.0857 8.0857 9.3949 9.3949 k = 0.4556 0.2630 0.2993 ( 3382 PWs) bands (ev): -7.5217 -7.5217 -7.4994 -7.4994 0.1347 0.1347 0.5517 0.5517 2.2551 2.2551 2.5984 2.5984 2.7525 2.7525 3.2189 3.2189 4.6481 4.6481 5.1135 5.1135 5.1895 5.1895 5.7853 5.7853 6.0551 6.0551 8.0679 8.0679 9.3682 9.3682 k = 0.4667 0.2694 0.2993 ( 3384 PWs) bands (ev): -7.5136 -7.5136 -7.4968 -7.4968 0.1177 0.1177 0.5391 0.5391 2.2527 2.2527 2.5997 2.5997 2.7493 2.7493 3.2191 3.2191 4.6456 4.6456 5.1126 5.1126 5.1877 5.1877 5.7863 5.7863 6.0671 6.0671 8.0540 8.0540 9.3470 9.3470 k = 0.4778 0.2758 0.2993 ( 3384 PWs) bands (ev): -7.5070 -7.5070 -7.4956 -7.4956 0.1055 0.1055 0.5301 0.5301 2.2509 2.2509 2.6006 2.6006 2.7470 2.7470 3.2194 3.2194 4.6438 4.6438 5.1119 5.1119 5.1864 5.1864 5.7871 5.7871 6.0758 6.0758 8.0441 8.0441 9.3317 9.3317 k = 0.4889 0.2823 0.2993 ( 3392 PWs) bands (ev): -7.5022 -7.5022 -7.4958 -7.4958 0.0981 0.0981 0.5246 0.5246 2.2499 2.2499 2.6012 2.6012 2.7456 2.7456 3.2196 3.2196 4.6427 4.6427 5.1115 5.1115 5.1855 5.1855 5.7875 5.7875 6.0811 6.0811 8.0381 8.0381 9.3224 9.3224 k = 0.5000 0.2887 0.2993 ( 3396 PWs) bands (ev): -7.4998 -7.4998 -7.4966 -7.4966 0.0956 0.0956 0.5228 0.5228 2.2495 2.2495 2.6014 2.6014 2.7451 2.7451 3.2197 3.2197 4.6423 4.6423 5.1113 5.1113 5.1852 5.1852 5.7876 5.7876 6.0829 6.0829 8.0362 8.0362 9.3193 9.3193 k = 0.5000 0.2887 0.2993 ( 3396 PWs) bands (ev): -7.4998 -7.4998 -7.4966 -7.4966 0.0956 0.0956 0.5228 0.5228 2.2495 2.2495 2.6014 2.6014 2.7451 2.7451 3.2197 3.2197 4.6423 4.6423 5.1113 5.1113 5.1852 5.1852 5.7876 5.7876 6.0829 6.0829 8.0362 8.0362 9.3193 9.3193 k = 0.4936 0.2998 0.2993 ( 3392 PWs) bands (ev): -7.4995 -7.4995 -7.4964 -7.4964 0.0968 0.0968 0.5237 0.5237 2.2479 2.2479 2.5970 2.5970 2.7457 2.7457 3.2159 3.2159 4.6445 4.6445 5.1114 5.1114 5.1853 5.1853 5.7870 5.7870 6.0829 6.0829 8.0409 8.0409 9.3230 9.3230 k = 0.4872 0.3109 0.2993 ( 3392 PWs) bands (ev): -7.4988 -7.4988 -7.4958 -7.4958 0.1003 0.1003 0.5261 0.5261 2.2431 2.2431 2.5843 2.5843 2.7472 2.7472 3.2047 3.2047 4.6510 4.6510 5.1115 5.1115 5.1854 5.1854 5.7854 5.7854 6.0831 6.0831 8.0549 8.0549 9.3341 9.3341 k = 0.4808 0.3220 0.2993 ( 3388 PWs) bands (ev): -7.4975 -7.4975 -7.4947 -7.4947 0.1062 0.1062 0.5303 0.5303 2.2348 2.2348 2.5640 2.5640 2.7488 2.7488 3.1870 3.1870 4.6613 4.6613 5.1118 5.1118 5.1856 5.1856 5.7827 5.7827 6.0833 6.0833 8.0781 8.0781 9.3520 9.3520 k = 0.4744 0.3331 0.2993 ( 3388 PWs) bands (ev): -7.4958 -7.4958 -7.4932 -7.4932 0.1144 0.1144 0.5360 0.5360 2.2228 2.2228 2.5370 2.5370 2.7499 2.7499 3.1641 3.1641 4.6748 4.6748 5.1122 5.1122 5.1858 5.1858 5.7792 5.7792 6.0835 6.0835 8.1100 8.1100 9.3760 9.3760 k = 0.4679 0.3442 0.2993 ( 3388 PWs) bands (ev): -7.4936 -7.4936 -7.4913 -7.4913 0.1249 0.1249 0.5434 0.5434 2.2066 2.2066 2.5039 2.5039 2.7501 2.7501 3.1376 3.1376 4.6908 4.6908 5.1125 5.1125 5.1861 5.1861 5.7752 5.7752 6.0837 6.0837 8.1503 8.1503 9.4051 9.4051 k = 0.4615 0.3553 0.2993 ( 3388 PWs) bands (ev): -7.4910 -7.4910 -7.4890 -7.4890 0.1377 0.1377 0.5523 0.5523 2.1859 2.1859 2.4654 2.4654 2.7492 2.7492 3.1091 3.1091 4.7086 4.7086 5.1128 5.1128 5.1865 5.1865 5.7709 5.7709 6.0839 6.0839 8.1984 8.1984 9.4384 9.4384 k = 0.4551 0.3664 0.2993 ( 3390 PWs) bands (ev): -7.4880 -7.4880 -7.4864 -7.4864 0.1527 0.1527 0.5627 0.5627 2.1599 2.1599 2.4219 2.4219 2.7473 2.7473 3.0803 3.0803 4.7275 4.7275 5.1129 5.1129 5.1869 5.1869 5.7667 5.7667 6.0838 6.0838 8.2534 8.2534 9.4749 9.4749 k = 0.4487 0.3775 0.2993 ( 3390 PWs) bands (ev): -7.4846 -7.4846 -7.4834 -7.4834 0.1700 0.1700 0.5746 0.5746 2.1282 2.1282 2.3744 2.3744 2.7447 2.7447 3.0523 3.0523 4.7470 4.7470 5.1129 5.1129 5.1873 5.1873 5.7630 5.7630 6.0835 6.0835 8.3147 8.3147 9.5138 9.5138 k = 0.4423 0.3886 0.2993 ( 3394 PWs) bands (ev): -7.4808 -7.4808 -7.4801 -7.4801 0.1895 0.1895 0.5879 0.5879 2.0904 2.0904 2.3235 2.3235 2.7416 2.7416 3.0261 3.0261 4.7665 4.7665 5.1126 5.1126 5.1878 5.1878 5.7602 5.7602 6.0827 6.0827 8.3814 8.3814 9.5544 9.5544 k = 0.4359 0.3997 0.2993 ( 3402 PWs) bands (ev): -7.4769 -7.4769 -7.4764 -7.4764 0.2111 0.2111 0.6024 0.6024 2.0462 2.0462 2.2704 2.2704 2.7385 2.7385 3.0023 3.0023 4.7859 4.7859 5.1121 5.1121 5.1882 5.1882 5.7584 5.7584 6.0813 6.0813 8.4525 8.4525 9.5962 9.5962 k = 0.4295 0.4108 0.2993 ( 3398 PWs) bands (ev): -7.4730 -7.4730 -7.4723 -7.4723 0.2348 0.2348 0.6181 0.6181 1.9955 1.9955 2.2161 2.2161 2.7356 2.7356 2.9810 2.9810 4.8048 4.8048 5.1112 5.1112 5.1886 5.1886 5.7582 5.7582 6.0794 6.0794 8.5272 8.5272 9.6388 9.6388 k = 0.4231 0.4219 0.2993 ( 3398 PWs) bands (ev): -7.4690 -7.4690 -7.4679 -7.4679 0.2606 0.2606 0.6347 0.6347 1.9389 1.9389 2.1613 2.1613 2.7332 2.7332 2.9622 2.9622 4.8230 4.8230 5.1101 5.1101 5.1889 5.1889 5.7597 5.7597 6.0767 6.0767 8.6044 8.6044 9.6821 9.6821 k = 0.4167 0.4330 0.2993 ( 3398 PWs) bands (ev): -7.4649 -7.4649 -7.4633 -7.4633 0.2883 0.2883 0.6523 0.6523 1.8772 1.8772 2.1068 2.1068 2.7315 2.7315 2.9457 2.9457 4.8403 4.8403 5.1086 5.1086 5.1891 5.1891 5.7630 5.7630 6.0732 6.0732 8.6833 8.6833 9.7257 9.7257 k = 0.4103 0.4441 0.2993 ( 3386 PWs) bands (ev): -7.4607 -7.4607 -7.4586 -7.4586 0.3178 0.3178 0.6704 0.6704 1.8115 1.8115 2.0529 2.0529 2.7306 2.7306 2.9314 2.9314 4.8568 4.8568 5.1069 5.1069 5.1892 5.1892 5.7682 5.7682 6.0689 6.0689 8.7630 8.7630 9.7695 9.7695 k = 0.4038 0.4552 0.2993 ( 3390 PWs) bands (ev): -7.4564 -7.4564 -7.4539 -7.4539 0.3490 0.3490 0.6889 0.6889 1.7433 1.7433 1.9999 1.9999 2.7305 2.7305 2.9189 2.9189 4.8721 4.8721 5.1050 5.1050 5.1891 5.1891 5.7753 5.7753 6.0637 6.0637 8.8426 8.8426 9.8133 9.8133 k = 0.3974 0.4663 0.2993 ( 3394 PWs) bands (ev): -7.4522 -7.4522 -7.4493 -7.4493 0.3818 0.3818 0.7073 0.7073 1.6739 1.6739 1.9482 1.9482 2.7309 2.7309 2.9082 2.9082 4.8864 4.8864 5.1029 5.1029 5.1887 5.1887 5.7843 5.7843 6.0575 6.0575 8.9215 8.9215 9.8568 9.8568 k = 0.3910 0.4774 0.2993 ( 3390 PWs) bands (ev): -7.4481 -7.4481 -7.4448 -7.4448 0.4161 0.4161 0.7253 0.7253 1.6047 1.6047 1.8983 1.8983 2.7319 2.7319 2.8989 2.8989 4.8995 4.8995 5.1008 5.1008 5.1882 5.1882 5.7950 5.7950 6.0505 6.0505 8.9988 8.9988 9.8995 9.8995 k = 0.3846 0.4885 0.2993 ( 3386 PWs) bands (ev): -7.4440 -7.4440 -7.4406 -7.4406 0.4515 0.4515 0.7423 0.7423 1.5371 1.5371 1.8505 1.8505 2.7332 2.7332 2.8911 2.8911 4.9112 4.9112 5.0988 5.0988 5.1876 5.1876 5.8073 5.8073 6.0426 6.0426 9.0737 9.0737 9.9411 9.9411 k = 0.3782 0.4996 0.2993 ( 3394 PWs) bands (ev): -7.4402 -7.4402 -7.4366 -7.4366 0.4878 0.4878 0.7576 0.7576 1.4722 1.4722 1.8057 1.8057 2.7347 2.7347 2.8845 2.8845 4.9215 4.9215 5.0969 5.0969 5.1868 5.1868 5.8207 5.8207 6.0339 6.0339 9.1455 9.1455 9.9809 9.9809 k = 0.3718 0.5107 0.2993 ( 3390 PWs) bands (ev): -7.4366 -7.4366 -7.4330 -7.4330 0.5246 0.5246 0.7702 0.7702 1.4116 1.4116 1.7644 1.7644 2.7362 2.7362 2.8792 2.8792 4.9304 4.9304 5.0953 5.0953 5.1860 5.1860 5.8352 5.8352 6.0244 6.0244 9.2132 9.2132 10.0180 10.0180 k = 0.3654 0.5218 0.2993 ( 3384 PWs) bands (ev): -7.4333 -7.4333 -7.4298 -7.4298 0.5614 0.5614 0.7792 0.7792 1.3567 1.3567 1.7275 1.7275 2.7377 2.7377 2.8751 2.8751 4.9378 4.9378 5.0940 5.0940 5.1852 5.1852 5.8502 5.8502 6.0143 6.0143 9.2757 9.2757 10.0516 10.0516 k = 0.3590 0.5329 0.2993 ( 3380 PWs) bands (ev): -7.4303 -7.4303 -7.4271 -7.4271 0.5977 0.5977 0.7835 0.7835 1.3092 1.3092 1.6958 1.6958 2.7389 2.7389 2.8720 2.8720 4.9436 4.9436 5.0931 5.0931 5.1845 5.1845 5.8653 5.8653 6.0039 6.0039 9.3314 9.3314 10.0805 10.0805 k = 0.3526 0.5440 0.2993 ( 3392 PWs) bands (ev): -7.4278 -7.4278 -7.4250 -7.4250 0.6323 0.6323 0.7821 0.7821 1.2706 1.2706 1.6702 1.6702 2.7398 2.7398 2.8698 2.8698 4.9479 4.9479 5.0925 5.0925 5.1838 5.1838 5.8796 5.8796 5.9936 5.9936 9.3783 9.3783 10.1038 10.1038 k = 0.3462 0.5551 0.2993 ( 3392 PWs) bands (ev): -7.4258 -7.4258 -7.4236 -7.4236 0.6637 0.6637 0.7750 0.7750 1.2425 1.2425 1.6514 1.6514 2.7404 2.7404 2.8685 2.8685 4.9507 4.9507 5.0922 5.0922 5.1834 5.1834 5.8923 5.8923 5.9841 5.9841 9.4140 9.4140 10.1205 10.1205 k = 0.3397 0.5662 0.2993 ( 3392 PWs) bands (ev): -7.4243 -7.4243 -7.4229 -7.4229 0.6890 0.6890 0.7643 0.7643 1.2255 1.2255 1.6400 1.6400 2.7407 2.7407 2.8679 2.8679 4.9523 4.9523 5.0922 5.0922 5.1831 5.1831 5.9016 5.9016 5.9769 5.9769 9.4361 9.4361 10.1301 10.1301 k = 0.3333 0.5774 0.2993 ( 3378 PWs) bands (ev): -7.4237 -7.4237 -7.4228 -7.4228 0.7002 0.7002 0.7579 0.7579 1.2199 1.2199 1.6361 1.6361 2.7408 2.7408 2.8677 2.8677 4.9529 4.9529 5.0922 5.0922 5.1831 5.1831 5.9051 5.9051 5.9742 5.9742 9.4435 9.4435 10.1320 10.1320 k = 0.3333 0.5774 0.2993 ( 3378 PWs) bands (ev): -7.4237 -7.4237 -7.4228 -7.4228 0.7002 0.7002 0.7579 0.7579 1.2199 1.2199 1.6361 1.6361 2.7408 2.7408 2.8677 2.8677 4.9529 4.9529 5.0922 5.0922 5.1831 5.1831 5.9051 5.9051 5.9742 5.9742 9.4435 9.4435 10.1320 10.1320 k = 0.3269 0.5662 0.2993 ( 3390 PWs) bands (ev): -7.4244 -7.4244 -7.4228 -7.4228 0.6896 0.6896 0.7642 0.7642 1.2253 1.2253 1.6399 1.6399 2.7407 2.7407 2.8678 2.8678 4.9524 4.9524 5.0921 5.0921 5.1831 5.1831 5.9017 5.9017 5.9767 5.9767 9.4368 9.4368 10.1298 10.1298 k = 0.3205 0.5551 0.2993 ( 3390 PWs) bands (ev): -7.4264 -7.4264 -7.4233 -7.4233 0.6669 0.6669 0.7747 0.7747 1.2409 1.2409 1.6509 1.6509 2.7405 2.7405 2.8681 2.8681 4.9513 4.9513 5.0920 5.0920 5.1833 5.1833 5.8929 5.8929 5.9829 5.9829 9.4186 9.4186 10.1218 10.1218 k = 0.3141 0.5440 0.2993 ( 3390 PWs) bands (ev): -7.4294 -7.4294 -7.4245 -7.4245 0.6408 0.6408 0.7827 0.7827 1.2656 1.2656 1.6685 1.6685 2.7403 2.7403 2.8684 2.8684 4.9497 4.9497 5.0916 5.0916 5.1835 5.1835 5.8812 5.8812 5.9901 5.9901 9.3927 9.3927 10.1106 10.1106 k = 0.3077 0.5329 0.2993 ( 3386 PWs) bands (ev): -7.4334 -7.4334 -7.4264 -7.4264 0.6144 0.6144 0.7872 0.7872 1.2981 1.2981 1.6920 1.6920 2.7399 2.7399 2.8687 2.8687 4.9479 4.9479 5.0910 5.0910 5.1837 5.1837 5.8679 5.8679 5.9969 5.9969 9.3623 9.3623 10.0980 10.0980 k = 0.3013 0.5218 0.2993 ( 3382 PWs) bands (ev): -7.4386 -7.4386 -7.4292 -7.4292 0.5895 0.5895 0.7887 0.7887 1.3370 1.3370 1.7207 1.7207 2.7395 2.7395 2.8690 2.8690 4.9459 4.9459 5.0901 5.0901 5.1838 5.1838 5.8539 5.8539 6.0022 6.0022 9.3299 9.3299 10.0856 10.0856 k = 0.2949 0.5107 0.2993 ( 3386 PWs) bands (ev): -7.4448 -7.4448 -7.4327 -7.4327 0.5671 0.5671 0.7882 0.7882 1.3810 1.3810 1.7537 1.7537 2.7390 2.7390 2.8692 2.8692 4.9439 4.9439 5.0890 5.0890 5.1837 5.1837 5.8396 5.8396 6.0055 6.0055 9.2974 9.2974 10.0748 10.0748 k = 0.2885 0.4996 0.2993 ( 3390 PWs) bands (ev): -7.4523 -7.4523 -7.4372 -7.4372 0.5478 0.5478 0.7868 0.7868 1.4288 1.4288 1.7904 1.7904 2.7384 2.7384 2.8694 2.8694 4.9419 4.9419 5.0876 5.0876 5.1833 5.1833 5.8254 5.8254 6.0066 6.0066 9.2661 9.2661 10.0670 10.0670 k = 0.2821 0.4885 0.2993 ( 3394 PWs) bands (ev): -7.4609 -7.4609 -7.4425 -7.4425 0.5321 0.5321 0.7855 0.7855 1.4796 1.4796 1.8301 1.8301 2.7374 2.7374 2.8699 2.8699 4.9401 4.9401 5.0861 5.0861 5.1827 5.1827 5.8114 5.8114 6.0051 6.0051 9.2369 9.2369 10.0628 10.0628 k = 0.2756 0.4774 0.2993 ( 3390 PWs) bands (ev): -7.4707 -7.4707 -7.4487 -7.4487 0.5203 0.5203 0.7851 0.7851 1.5325 1.5325 1.8723 1.8723 2.7361 2.7361 2.8707 2.8707 4.9386 4.9386 5.0844 5.0844 5.1819 5.1819 5.7979 5.7979 6.0011 6.0011 9.2101 9.2101 10.0631 10.0631 k = 0.2692 0.4663 0.2993 ( 3388 PWs) bands (ev): -7.4816 -7.4816 -7.4558 -7.4558 0.5126 0.5126 0.7862 0.7862 1.5868 1.5868 1.9166 1.9166 2.7343 2.7343 2.8722 2.8722 4.9374 4.9374 5.0827 5.0827 5.1808 5.1808 5.7850 5.7850 5.9945 5.9945 9.1862 9.1862 10.0683 10.0683 k = 0.2628 0.4552 0.2993 ( 3390 PWs) bands (ev): -7.4937 -7.4937 -7.4638 -7.4638 0.5090 0.5090 0.7892 0.7892 1.6421 1.6421 1.9624 1.9624 2.7319 2.7319 2.8747 2.8747 4.9364 4.9364 5.0809 5.0809 5.1796 5.1796 5.7727 5.7727 5.9852 5.9852 9.1654 9.1654 10.0786 10.0786 k = 0.2564 0.4441 0.2993 ( 3390 PWs) bands (ev): -7.5070 -7.5070 -7.4727 -7.4727 0.5097 0.5097 0.7945 0.7945 1.6978 1.6978 2.0094 2.0094 2.7288 2.7288 2.8783 2.8783 4.9355 4.9355 5.0791 5.0791 5.1784 5.1784 5.7613 5.7613 5.9735 5.9735 9.1478 9.1478 10.0941 10.0941 k = 0.2500 0.4330 0.2993 ( 3382 PWs) bands (ev): -7.5213 -7.5213 -7.4824 -7.4824 0.5145 0.5145 0.8023 0.8023 1.7535 1.7535 2.0572 2.0572 2.7252 2.7252 2.8833 2.8833 4.9348 4.9348 5.0774 5.0774 5.1774 5.1774 5.7507 5.7507 5.9595 5.9595 9.1334 9.1334 10.1148 10.1148 k = 0.2436 0.4219 0.2993 ( 3378 PWs) bands (ev): -7.5367 -7.5367 -7.4930 -7.4930 0.5236 0.5236 0.8129 0.8129 1.8089 1.8089 2.1053 2.1053 2.7211 2.7211 2.8900 2.8900 4.9341 4.9341 5.0758 5.0758 5.1766 5.1766 5.7409 5.7409 5.9433 5.9433 9.1223 9.1223 10.1406 10.1406 k = 0.2372 0.4108 0.2993 ( 3388 PWs) bands (ev): -7.5532 -7.5532 -7.5044 -7.5044 0.5367 0.5367 0.8262 0.8262 1.8636 1.8636 2.1534 2.1534 2.7169 2.7169 2.8983 2.8983 4.9333 4.9333 5.0742 5.0742 5.1763 5.1763 5.7321 5.7321 5.9251 5.9251 9.1144 9.1144 10.1711 10.1711 k = 0.2308 0.3997 0.2993 ( 3388 PWs) bands (ev): -7.5706 -7.5706 -7.5165 -7.5165 0.5537 0.5537 0.8424 0.8424 1.9172 1.9172 2.2009 2.2009 2.7132 2.7132 2.9085 2.9085 4.9323 4.9323 5.0730 5.0730 5.1767 5.1767 5.7242 5.7242 5.9053 5.9053 9.1098 9.1098 10.2060 10.2060 k = 0.2244 0.3886 0.2993 ( 3392 PWs) bands (ev): -7.5889 -7.5889 -7.5294 -7.5294 0.5743 0.5743 0.8615 0.8615 1.9695 1.9695 2.2474 2.2474 2.7103 2.7103 2.9205 2.9205 4.9310 4.9310 5.0718 5.0718 5.1780 5.1780 5.7171 5.7171 5.8841 5.8841 9.1083 9.1083 10.2450 10.2450 k = 0.2179 0.3775 0.2993 ( 3382 PWs) bands (ev): -7.6080 -7.6080 -7.5429 -7.5429 0.5984 0.5984 0.8834 0.8834 2.0202 2.0202 2.2921 2.2921 2.7092 2.7092 2.9345 2.9345 4.9293 4.9293 5.0710 5.0710 5.1804 5.1804 5.7111 5.7111 5.8619 5.8619 9.1099 9.1099 10.2875 10.2875 k = 0.2115 0.3664 0.2993 ( 3386 PWs) bands (ev): -7.6278 -7.6278 -7.5571 -7.5571 0.6257 0.6257 0.9080 0.9080 2.0690 2.0690 2.3344 2.3344 2.7108 2.7108 2.9503 2.9503 4.9272 4.9272 5.0702 5.0702 5.1839 5.1839 5.7059 5.7059 5.8390 5.8390 9.1146 9.1146 10.3331 10.3331 k = 0.2051 0.3553 0.2993 ( 3382 PWs) bands (ev): -7.6483 -7.6483 -7.5719 -7.5719 0.6557 0.6557 0.9353 0.9353 2.1156 2.1156 2.3733 2.3733 2.7159 2.7159 2.9681 2.9681 4.9247 4.9247 5.0696 5.0696 5.1886 5.1886 5.7015 5.7015 5.8160 5.8160 9.1223 9.1223 10.3811 10.3811 k = 0.1987 0.3442 0.2993 ( 3390 PWs) bands (ev): -7.6694 -7.6694 -7.5871 -7.5871 0.6881 0.6881 0.9651 0.9651 2.1599 2.1599 2.4082 2.4082 2.7256 2.7256 2.9879 2.9879 4.9217 4.9217 5.0689 5.0689 5.1945 5.1945 5.6976 5.6976 5.7933 5.7933 9.1330 9.1330 10.4308 10.4308 k = 0.1923 0.3331 0.2993 ( 3394 PWs) bands (ev): -7.6910 -7.6910 -7.6028 -7.6028 0.7224 0.7224 0.9974 0.9974 2.2019 2.2019 2.4385 2.4385 2.7404 2.7404 3.0097 3.0097 4.9184 4.9184 5.0684 5.0684 5.2014 5.2014 5.6939 5.6939 5.7719 5.7719 9.1467 9.1467 10.4818 10.4818 k = 0.1859 0.3220 0.2993 ( 3400 PWs) bands (ev): -7.7130 -7.7130 -7.6189 -7.6189 0.7582 0.7582 1.0318 1.0318 2.2413 2.2413 2.4643 2.4643 2.7606 2.7606 3.0337 3.0337 4.9148 4.9148 5.0678 5.0678 5.2091 5.2091 5.6893 5.6893 5.7532 5.7532 9.1633 9.1633 10.5332 10.5332 k = 0.1795 0.3109 0.2993 ( 3400 PWs) bands (ev): -7.7352 -7.7352 -7.6352 -7.6352 0.7948 0.7948 1.0684 1.0684 2.2784 2.2784 2.4861 2.4861 2.7855 2.7855 3.0599 3.0599 4.9110 4.9110 5.0671 5.0671 5.2174 5.2174 5.6820 5.6820 5.7398 5.7398 9.1829 9.1829 10.5843 10.5843 k = 0.1731 0.2998 0.2993 ( 3404 PWs) bands (ev): -7.7577 -7.7577 -7.6518 -7.6518 0.8316 0.8316 1.1069 1.1069 2.3134 2.3134 2.5051 2.5051 2.8140 2.8140 3.0882 3.0882 4.9072 4.9072 5.0663 5.0663 5.2257 5.2257 5.6704 5.6704 5.7335 5.7335 9.2053 9.2053 10.6343 10.6343 k = 0.1667 0.2887 0.2993 ( 3400 PWs) bands (ev): -7.7803 -7.7803 -7.6686 -7.6686 0.8681 0.8681 1.1472 1.1472 2.3468 2.3468 2.5223 2.5223 2.8447 2.8447 3.1189 3.1189 4.9033 4.9033 5.0654 5.0654 5.2339 5.2339 5.6557 5.6557 5.7337 5.7337 9.2306 9.2306 10.6821 10.6821 k = 0.1603 0.2776 0.2993 ( 3396 PWs) bands (ev): -7.8029 -7.8029 -7.6854 -7.6854 0.9035 0.9035 1.1890 1.1890 2.3791 2.3791 2.5385 2.5385 2.8766 2.8766 3.1520 3.1520 4.8995 4.8995 5.0641 5.0641 5.2414 5.2414 5.6402 5.6402 5.7386 5.7386 9.2587 9.2587 10.7264 10.7264 k = 0.1538 0.2665 0.2993 ( 3384 PWs) bands (ev): -7.8254 -7.8254 -7.7023 -7.7023 0.9373 0.9373 1.2322 1.2322 2.4110 2.4110 2.5545 2.5545 2.9086 2.9086 3.1873 3.1873 4.8959 4.8959 5.0625 5.0625 5.2478 5.2478 5.6258 5.6258 5.7471 5.7471 9.2896 9.2896 10.7653 10.7653 k = 0.1474 0.2554 0.2993 ( 3388 PWs) bands (ev): -7.8478 -7.8478 -7.7191 -7.7191 0.9690 0.9690 1.2764 1.2764 2.4433 2.4433 2.5704 2.5704 2.9400 2.9400 3.2249 3.2249 4.8923 4.8923 5.0601 5.0601 5.2529 5.2529 5.6133 5.6133 5.7585 5.7585 9.3230 9.3230 10.7963 10.7963 k = 0.1410 0.2443 0.2993 ( 3392 PWs) bands (ev): -7.8699 -7.8699 -7.7358 -7.7358 0.9980 0.9980 1.3214 1.3214 2.4764 2.4764 2.5866 2.5866 2.9704 2.9704 3.2647 3.2647 4.8889 4.8889 5.0569 5.0569 5.2563 5.2563 5.6037 5.6037 5.7725 5.7725 9.3589 9.3589 10.8157 10.8157 k = 0.1346 0.2332 0.2993 ( 3392 PWs) bands (ev): -7.8916 -7.8916 -7.7522 -7.7522 1.0241 1.0241 1.3668 1.3668 2.5104 2.5104 2.6037 2.6037 2.9996 2.9996 3.3064 3.3064 4.8857 4.8857 5.0526 5.0526 5.2577 5.2577 5.5974 5.5974 5.7890 5.7890 9.3971 9.3971 10.8199 10.8199 k = 0.1282 0.2221 0.2993 ( 3392 PWs) bands (ev): -7.9130 -7.9130 -7.7684 -7.7684 1.0470 1.0470 1.4123 1.4123 2.5442 2.5442 2.6228 2.6228 3.0275 3.0275 3.3500 3.3500 4.8828 4.8828 5.0471 5.0471 5.2570 5.2570 5.5950 5.5950 5.8076 5.8076 9.4372 9.4372 10.8061 10.8061 k = 0.1218 0.2110 0.2993 ( 3392 PWs) bands (ev): -7.9338 -7.9338 -7.7843 -7.7843 1.0665 1.0665 1.4576 1.4576 2.5753 2.5753 2.6466 2.6466 3.0543 3.0543 3.3951 3.3951 4.8800 4.8800 5.0402 5.0402 5.2541 5.2541 5.5969 5.5969 5.8281 5.8281 9.4788 9.4788 10.7743 10.7743 k = 0.1154 0.1999 0.2993 ( 3402 PWs) bands (ev): -7.9540 -7.9540 -7.7997 -7.7997 1.0829 1.0829 1.5023 1.5023 2.6002 2.6002 2.6782 2.6782 3.0802 3.0802 3.4416 3.4416 4.8773 4.8773 5.0317 5.0317 5.2489 5.2489 5.6032 5.6032 5.8502 5.8502 9.5215 9.5215 10.7269 10.7269 k = 0.1090 0.1887 0.2993 ( 3402 PWs) bands (ev): -7.9735 -7.9735 -7.8147 -7.8147 1.0961 1.0961 1.5460 1.5460 2.6184 2.6184 2.7177 2.7177 3.1056 3.1056 3.4893 3.4893 4.8749 4.8749 5.0218 5.0218 5.2415 5.2415 5.6139 5.6139 5.8735 5.8735 9.5644 9.5644 10.6673 10.6673 k = 0.1026 0.1776 0.2993 ( 3400 PWs) bands (ev): -7.9924 -7.9924 -7.8291 -7.8291 1.1064 1.1064 1.5886 1.5886 2.6319 2.6319 2.7620 2.7620 3.1310 3.1310 3.5381 3.5381 4.8726 4.8726 5.0105 5.0105 5.2318 5.2318 5.6291 5.6291 5.8979 5.8979 9.6066 9.6066 10.5986 10.5986 k = 0.0962 0.1665 0.2993 ( 3400 PWs) bands (ev): -8.0104 -8.0104 -7.8430 -7.8430 1.1141 1.1141 1.6296 1.6296 2.6426 2.6426 2.8085 2.8085 3.1571 3.1571 3.5877 3.5877 4.8704 4.8704 4.9979 4.9979 5.2199 5.2199 5.6483 5.6483 5.9231 5.9231 9.6472 9.6472 10.5231 10.5231 k = 0.0897 0.1554 0.2993 ( 3402 PWs) bands (ev): -8.0275 -8.0275 -7.8562 -7.8562 1.1195 1.1195 1.6690 1.6690 2.6513 2.6513 2.8547 2.8547 3.1846 3.1846 3.6380 3.6380 4.8682 4.8682 4.9844 4.9844 5.2057 5.2057 5.6712 5.6712 5.9488 5.9488 9.6847 9.6847 10.4427 10.4427 k = 0.0833 0.1443 0.2993 ( 3410 PWs) bands (ev): -8.0437 -8.0437 -7.8688 -7.8688 1.1229 1.1229 1.7063 1.7063 2.6584 2.6584 2.8988 2.8988 3.2145 3.2145 3.6891 3.6891 4.8662 4.8662 4.9700 4.9700 5.1895 5.1895 5.6971 5.6971 5.9750 5.9750 9.7176 9.7176 10.3588 10.3588 k = 0.0769 0.1332 0.2993 ( 3414 PWs) bands (ev): -8.0590 -8.0590 -7.8806 -7.8806 1.1247 1.1247 1.7416 1.7416 2.6643 2.6643 2.9389 2.9389 3.2474 3.2474 3.7407 3.7407 4.8641 4.8641 4.9551 4.9551 5.1711 5.1711 5.7253 5.7253 6.0014 6.0014 9.7445 9.7445 10.2726 10.2726 k = 0.0705 0.1221 0.2993 ( 3410 PWs) bands (ev): -8.0732 -8.0732 -7.8916 -7.8916 1.1252 1.1252 1.7745 1.7745 2.6692 2.6692 2.9740 2.9740 3.2834 3.2834 3.7930 3.7930 4.8621 4.8621 4.9400 4.9400 5.1509 5.1509 5.7550 5.7550 6.0282 6.0282 9.7640 9.7640 10.1854 10.1854 k = 0.0641 0.1110 0.2993 ( 3398 PWs) bands (ev): -8.0863 -8.0863 -7.9018 -7.9018 1.1247 1.1247 1.8050 1.8050 2.6732 2.6732 3.0035 3.0035 3.3223 3.3223 3.8457 3.8457 4.8599 4.8599 4.9251 4.9251 5.1289 5.1289 5.7854 5.7854 6.0553 6.0553 9.7750 9.7750 10.0985 10.0985 k = 0.0577 0.0999 0.2993 ( 3398 PWs) bands (ev): -8.0983 -8.0983 -7.9112 -7.9112 1.1234 1.1234 1.8329 1.8329 2.6764 2.6764 3.0276 3.0276 3.3627 3.3627 3.8986 3.8986 4.8575 4.8575 4.9104 4.9104 5.1053 5.1053 5.8152 5.8152 6.0827 6.0827 9.7771 9.7771 10.0137 10.0137 k = 0.0513 0.0888 0.2993 ( 3396 PWs) bands (ev): -8.1091 -8.1091 -7.9196 -7.9196 1.1216 1.1216 1.8582 1.8582 2.6789 2.6789 3.0468 3.0468 3.4032 3.4032 3.9515 3.9515 4.8547 4.8547 4.8963 4.8963 5.0805 5.0805 5.8437 5.8437 6.1101 6.1101 9.7701 9.7701 9.9333 9.9333 k = 0.0449 0.0777 0.2993 ( 3388 PWs) bands (ev): -8.1187 -8.1187 -7.9272 -7.9272 1.1196 1.1196 1.8807 1.8807 2.6808 2.6808 3.0621 3.0621 3.4423 3.4423 4.0039 4.0039 4.8516 4.8516 4.8829 4.8829 5.0551 5.0551 5.8699 5.8699 6.1374 6.1374 9.7533 9.7533 9.8608 9.8608 k = 0.0385 0.0666 0.2993 ( 3392 PWs) bands (ev): -8.1272 -8.1272 -7.9337 -7.9337 1.1174 1.1174 1.9004 1.9004 2.6823 2.6823 3.0741 3.0741 3.4784 3.4784 4.0549 4.0549 4.8477 4.8477 4.8705 4.8705 5.0299 5.0299 5.8932 5.8932 6.1640 6.1640 9.7233 9.7233 9.8032 9.8032 k = 0.0321 0.0555 0.2993 ( 3392 PWs) bands (ev): -8.1343 -8.1343 -7.9393 -7.9393 1.1154 1.1154 1.9172 1.9172 2.6834 2.6834 3.0833 3.0833 3.5105 3.5105 4.1035 4.1035 4.8430 4.8430 4.8591 4.8591 5.0059 5.0059 5.9132 5.9132 6.1892 6.1892 9.6788 9.6788 9.7656 9.7656 k = 0.0256 0.0444 0.2993 ( 3404 PWs) bands (ev): -8.1402 -8.1402 -7.9440 -7.9440 1.1135 1.1135 1.9310 1.9310 2.6841 2.6841 3.0904 3.0904 3.5377 3.5377 4.1481 4.1481 4.8370 4.8370 4.8492 4.8492 4.9844 4.9844 5.9294 5.9294 6.2118 6.2118 9.6308 9.6308 9.7408 9.7408 k = 0.0192 0.0333 0.2993 ( 3408 PWs) bands (ev): -8.1448 -8.1448 -7.9476 -7.9476 1.1119 1.1119 1.9418 1.9418 2.6846 2.6846 3.0955 3.0955 3.5594 3.5594 4.1868 4.1868 4.8296 4.8296 4.8415 4.8415 4.9669 4.9669 5.9421 5.9421 6.2310 6.2310 9.5887 9.5887 9.7224 9.7224 k = 0.0128 0.0222 0.2993 ( 3408 PWs) bands (ev): -8.1481 -8.1481 -7.9502 -7.9502 1.1108 1.1108 1.9495 1.9495 2.6850 2.6850 3.0991 3.0991 3.5751 3.5751 4.2171 4.2171 4.8216 4.8216 4.8363 4.8363 4.9543 4.9543 5.9510 5.9510 6.2455 6.2455 9.5567 9.5567 9.7091 9.7091 k = 0.0064 0.0111 0.2993 ( 3404 PWs) bands (ev): -8.1501 -8.1501 -7.9517 -7.9517 1.1100 1.1100 1.9541 1.9541 2.6851 2.6851 3.1012 3.1012 3.5847 3.5847 4.2367 4.2367 4.8154 4.8154 4.8334 4.8334 4.9467 4.9467 5.9563 5.9563 6.2547 6.2547 9.5369 9.5369 9.7010 9.7010 k = 0.0000 0.0000 0.2993 ( 3400 PWs) bands (ev): -8.1508 -8.1508 -7.9522 -7.9522 1.1098 1.1098 1.9557 1.9557 2.6852 2.6852 3.1019 3.1019 3.5879 3.5879 4.2434 4.2434 4.8131 4.8131 4.8324 4.8324 4.9443 4.9443 5.9581 5.9581 6.2578 6.2578 9.5302 9.5302 9.6982 9.6982 k = 0.5000 0.2887 0.2993 ( 3396 PWs) bands (ev): -7.4998 -7.4998 -7.4966 -7.4966 0.0956 0.0956 0.5228 0.5228 2.2495 2.2495 2.6014 2.6014 2.7451 2.7451 3.2197 3.2197 4.6423 4.6423 5.1113 5.1113 5.1852 5.1852 5.7876 5.7876 6.0829 6.0829 8.0362 8.0362 9.3193 9.3193 k = 0.5000 0.2887 0.2868 ( 3392 PWs) bands (ev): -7.5044 -7.5044 -7.4921 -7.4921 0.0957 0.0957 0.5246 0.5246 2.2481 2.2481 2.5998 2.5998 2.7455 2.7455 3.2184 3.2184 4.6424 4.6424 5.1113 5.1113 5.1853 5.1853 5.7884 5.7884 6.0827 6.0827 8.0338 8.0338 9.3265 9.3265 k = 0.5000 0.2887 0.2743 ( 3386 PWs) bands (ev): -7.5102 -7.5102 -7.4863 -7.4863 0.0960 0.0960 0.5301 0.5301 2.2440 2.2440 2.5954 2.5954 2.7465 2.7465 3.2144 3.2144 4.6429 4.6429 5.1114 5.1114 5.1853 5.1853 5.7906 5.7906 6.0820 6.0820 8.0273 8.0273 9.3475 9.3475 k = 0.5000 0.2887 0.2619 ( 3398 PWs) bands (ev): -7.5160 -7.5160 -7.4805 -7.4805 0.0965 0.0965 0.5390 0.5390 2.2370 2.2370 2.5883 2.5883 2.7478 2.7478 3.2079 3.2079 4.6435 4.6435 5.1114 5.1114 5.1853 5.1853 5.7942 5.7942 6.0807 6.0807 8.0180 8.0180 9.3801 9.3801 k = 0.5000 0.2887 0.2494 ( 3398 PWs) bands (ev): -7.5218 -7.5218 -7.4748 -7.4748 0.0973 0.0973 0.5512 0.5512 2.2272 2.2272 2.5792 2.5792 2.7492 2.7492 3.1989 3.1989 4.6444 4.6444 5.1115 5.1115 5.1854 5.1854 5.7992 5.7992 6.0786 6.0786 8.0077 8.0077 9.4210 9.4210 k = 0.5000 0.2887 0.2369 ( 3386 PWs) bands (ev): -7.5276 -7.5276 -7.4692 -7.4692 0.0986 0.0986 0.5666 0.5666 2.2146 2.2146 2.5686 2.5686 2.7504 2.7504 3.1877 3.1877 4.6455 4.6455 5.1117 5.1117 5.1855 5.1855 5.8054 5.8054 6.0757 6.0757 7.9985 7.9985 9.4665 9.4665 k = 0.5000 0.2887 0.2244 ( 3398 PWs) bands (ev): -7.5332 -7.5332 -7.4637 -7.4637 0.1003 0.1003 0.5847 0.5847 2.1994 2.1994 2.5569 2.5569 2.7511 2.7511 3.1743 3.1743 4.6466 4.6466 5.1118 5.1118 5.1856 5.1856 5.8125 5.8125 6.0717 6.0717 7.9922 7.9922 9.5124 9.5124 k = 0.5000 0.2887 0.2120 ( 3398 PWs) bands (ev): -7.5386 -7.5386 -7.4584 -7.4584 0.1027 0.1027 0.6053 0.6053 2.1816 2.1816 2.5444 2.5444 2.7513 2.7513 3.1590 3.1590 4.6478 4.6478 5.1119 5.1119 5.1856 5.1856 5.8205 5.8205 6.0665 6.0665 7.9903 7.9903 9.5552 9.5552 k = 0.5000 0.2887 0.1995 ( 3402 PWs) bands (ev): -7.5439 -7.5439 -7.4533 -7.4533 0.1057 0.1057 0.6282 0.6282 2.1616 2.1616 2.5312 2.5312 2.7511 2.7511 3.1420 3.1420 4.6491 4.6491 5.1120 5.1120 5.1857 5.1857 5.8289 5.8289 6.0602 6.0602 7.9942 7.9942 9.5923 9.5923 k = 0.5000 0.2887 0.1870 ( 3384 PWs) bands (ev): -7.5490 -7.5490 -7.4483 -7.4483 0.1095 0.1095 0.6528 0.6528 2.1398 2.1398 2.5174 2.5174 2.7506 2.7506 3.1237 3.1237 4.6505 4.6505 5.1122 5.1122 5.1859 5.1859 5.8376 5.8376 6.0532 6.0532 8.0044 8.0044 9.6225 9.6225 k = 0.5000 0.2887 0.1746 ( 3380 PWs) bands (ev): -7.5539 -7.5539 -7.4436 -7.4436 0.1139 0.1139 0.6790 0.6790 2.1166 2.1166 2.5028 2.5028 2.7499 2.7499 3.1042 3.1042 4.6517 4.6517 5.1123 5.1123 5.1860 5.1860 5.8458 5.8458 6.0455 6.0455 8.0213 8.0213 9.6459 9.6459 k = 0.5000 0.2887 0.1621 ( 3388 PWs) bands (ev): -7.5586 -7.5586 -7.4392 -7.4392 0.1190 0.1190 0.7062 0.7062 2.0924 2.0924 2.4874 2.4874 2.7493 2.7493 3.0840 3.0840 4.6529 4.6529 5.1124 5.1124 5.1860 5.1860 5.8532 5.8532 6.0377 6.0377 8.0449 8.0449 9.6632 9.6632 k = 0.5000 0.2887 0.1496 ( 3392 PWs) bands (ev): -7.5630 -7.5630 -7.4349 -7.4349 0.1247 0.1247 0.7340 0.7340 2.0679 2.0679 2.4711 2.4711 2.7489 2.7489 3.0632 3.0632 4.6539 4.6539 5.1125 5.1125 5.1861 5.1861 5.8591 5.8591 6.0307 6.0307 8.0747 8.0747 9.6759 9.6759 k = 0.5000 0.2887 0.1372 ( 3400 PWs) bands (ev): -7.5672 -7.5672 -7.4310 -7.4310 0.1310 0.1310 0.7621 0.7621 2.0436 2.0436 2.4537 2.4537 2.7490 2.7490 3.0422 3.0422 4.6548 4.6548 5.1126 5.1126 5.1862 5.1862 5.8629 5.8629 6.0252 6.0252 8.1102 8.1102 9.6850 9.6850 k = 0.5000 0.2887 0.1247 ( 3394 PWs) bands (ev): -7.5710 -7.5710 -7.4274 -7.4274 0.1376 0.1376 0.7900 0.7900 2.0202 2.0202 2.4353 2.4353 2.7498 2.7498 3.0213 3.0213 4.6557 4.6557 5.1126 5.1126 5.1862 5.1862 5.8643 5.8643 6.0218 6.0218 8.1504 8.1504 9.6920 9.6920 k = 0.5000 0.2887 0.1122 ( 3394 PWs) bands (ev): -7.5746 -7.5746 -7.4240 -7.4240 0.1445 0.1445 0.8171 0.8171 1.9981 1.9981 2.4160 2.4160 2.7514 2.7514 3.0007 3.0007 4.6564 4.6564 5.1127 5.1127 5.1863 5.1863 5.8630 5.8630 6.0208 6.0208 8.1941 8.1941 9.6977 9.6977 k = 0.5000 0.2887 0.0998 ( 3396 PWs) bands (ev): -7.5778 -7.5778 -7.4210 -7.4210 0.1515 0.1515 0.8431 0.8431 1.9778 1.9778 2.3960 2.3960 2.7540 2.7540 2.9807 2.9807 4.6570 4.6570 5.1127 5.1127 5.1863 5.1863 5.8593 5.8593 6.0220 6.0220 8.2402 8.2402 9.7030 9.7030 k = 0.5000 0.2887 0.0873 ( 3408 PWs) bands (ev): -7.5806 -7.5806 -7.4183 -7.4183 0.1583 0.1583 0.8674 0.8674 1.9598 1.9598 2.3759 2.3759 2.7574 2.7574 2.9615 2.9615 4.6575 4.6575 5.1127 5.1127 5.1863 5.1863 5.8539 5.8539 6.0249 6.0249 8.2871 8.2871 9.7086 9.7086 k = 0.5000 0.2887 0.0748 ( 3408 PWs) bands (ev): -7.5831 -7.5831 -7.4159 -7.4159 0.1648 0.1648 0.8895 0.8895 1.9443 1.9443 2.3561 2.3561 2.7618 2.7618 2.9433 2.9433 4.6579 4.6579 5.1127 5.1127 5.1864 5.1864 5.8476 5.8476 6.0290 6.0290 8.3332 8.3332 9.7148 9.7148 k = 0.5000 0.2887 0.0623 ( 3420 PWs) bands (ev): -7.5853 -7.5853 -7.4139 -7.4139 0.1707 0.1707 0.9091 0.9091 1.9315 1.9315 2.3372 2.3372 2.7668 2.7668 2.9264 2.9264 4.6581 4.6581 5.1127 5.1127 5.1863 5.1863 5.8412 5.8412 6.0334 6.0334 8.3767 8.3767 9.7218 9.7218 k = 0.5000 0.2887 0.0499 ( 3422 PWs) bands (ev): -7.5871 -7.5871 -7.4123 -7.4123 0.1759 0.1759 0.9256 0.9256 1.9215 1.9215 2.3203 2.3203 2.7725 2.7725 2.9111 2.9111 4.6584 4.6584 5.1126 5.1126 5.1863 5.1863 5.8352 5.8352 6.0377 6.0377 8.4159 8.4159 9.7296 9.7296 k = 0.5000 0.2887 0.0374 ( 3422 PWs) bands (ev): -7.5884 -7.5884 -7.4110 -7.4110 0.1802 0.1802 0.9388 0.9388 1.9140 1.9140 2.3059 2.3059 2.7782 2.7782 2.8978 2.8978 4.6586 4.6586 5.1126 5.1126 5.1863 5.1863 5.8301 5.8301 6.0415 6.0415 8.4487 8.4487 9.7376 9.7376 k = 0.5000 0.2887 0.0249 ( 3420 PWs) bands (ev): -7.5894 -7.5894 -7.4101 -7.4101 0.1834 0.1834 0.9484 0.9484 1.9090 1.9090 2.2949 2.2949 2.7834 2.7834 2.8871 2.8871 4.6587 4.6587 5.1126 5.1126 5.1863 5.1863 5.8262 5.8262 6.0444 6.0444 8.4737 8.4737 9.7448 9.7448 k = 0.5000 0.2887 0.0125 ( 3424 PWs) bands (ev): -7.5900 -7.5900 -7.4095 -7.4095 0.1853 0.1853 0.9542 0.9542 1.9061 1.9061 2.2880 2.2880 2.7872 2.7872 2.8801 2.8801 4.6588 4.6588 5.1126 5.1126 5.1863 5.1863 5.8238 5.8238 6.0463 6.0463 8.4892 8.4892 9.7499 9.7499 k = 0.5000 0.2887-0.0000 ( 3418 PWs) bands (ev): -7.5902 -7.5902 -7.4093 -7.4093 0.1860 0.1860 0.9562 0.9562 1.9052 1.9052 2.2857 2.2857 2.7886 2.7886 2.8776 2.8776 4.6588 4.6588 5.1126 5.1126 5.1863 5.1863 5.8230 5.8230 6.0469 6.0469 8.4945 8.4945 9.7517 9.7517 k = 0.3333 0.5774-0.0000 ( 3378 PWs) bands (ev): -7.4266 -7.4266 -7.4259 -7.4259 0.5125 0.5125 1.0492 1.0492 1.6481 1.6481 1.9038 1.9038 2.3268 2.3268 2.4160 2.4160 4.9472 4.9472 5.1600 5.1600 5.2582 5.2582 5.5798 5.5798 5.6030 5.6030 8.1954 8.1954 11.9563 11.9563 k = 0.3333 0.5774 0.0125 ( 3384 PWs) bands (ev): -7.4266 -7.4266 -7.4259 -7.4259 0.5131 0.5131 1.0475 1.0475 1.6435 1.6435 1.9054 1.9054 2.3290 2.3290 2.4179 2.4179 4.9471 4.9471 5.1595 5.1595 5.2577 5.2577 5.5811 5.5811 5.6045 5.6045 8.1992 8.1992 11.9403 11.9403 k = 0.3333 0.5774 0.0249 ( 3387 PWs) bands (ev): -7.4266 -7.4266 -7.4259 -7.4259 0.5152 0.5152 1.0427 1.0427 1.6306 1.6306 1.9096 1.9096 2.3354 2.3354 2.4238 2.4238 4.9473 4.9473 5.1583 5.1583 5.2561 5.2561 5.5849 5.5849 5.6090 5.6090 8.2106 8.2106 11.8948 11.8948 k = 0.3333 0.5774 0.0374 ( 3405 PWs) bands (ev): -7.4265 -7.4265 -7.4258 -7.4258 0.5185 0.5185 1.0348 1.0348 1.6111 1.6111 1.9145 1.9145 2.3458 2.3458 2.4337 2.4337 4.9473 4.9473 5.1562 5.1562 5.2536 5.2536 5.5912 5.5912 5.6163 5.6163 8.2295 8.2295 11.8252 11.8252 k = 0.3333 0.5774 0.0499 ( 3405 PWs) bands (ev): -7.4264 -7.4264 -7.4257 -7.4257 0.5231 0.5231 1.0242 1.0242 1.5868 1.5868 1.9184 1.9184 2.3600 2.3600 2.4476 2.4476 4.9475 4.9475 5.1536 5.1536 5.2503 5.2503 5.5999 5.5999 5.6265 5.6265 8.2559 8.2559 11.7379 11.7379 k = 0.3333 0.5774 0.0623 ( 3402 PWs) bands (ev): -7.4263 -7.4263 -7.4256 -7.4256 0.5290 0.5290 1.0112 1.0112 1.5594 1.5594 1.9197 1.9197 2.3776 2.3776 2.4654 2.4654 4.9477 4.9477 5.1504 5.1504 5.2464 5.2464 5.6109 5.6109 5.6392 5.6392 8.2894 8.2894 11.6383 11.6383 k = 0.3333 0.5774 0.0748 ( 3402 PWs) bands (ev): -7.4262 -7.4262 -7.4255 -7.4255 0.5361 0.5361 0.9961 0.9961 1.5303 1.5303 1.9177 1.9177 2.3980 2.3980 2.4868 2.4868 4.9479 4.9479 5.1467 5.1467 5.2420 5.2420 5.6240 5.6240 5.6542 5.6542 8.3298 8.3298 11.5308 11.5308 k = 0.3333 0.5774 0.0873 ( 3402 PWs) bands (ev): -7.4261 -7.4261 -7.4253 -7.4253 0.5443 0.5443 0.9795 0.9795 1.5004 1.5004 1.9119 1.9119 2.4207 2.4207 2.5112 2.5112 4.9482 4.9482 5.1426 5.1426 5.2372 5.2372 5.6389 5.6389 5.6713 5.6713 8.3768 8.3768 11.4185 11.4185 k = 0.3333 0.5774 0.0998 ( 3402 PWs) bands (ev): -7.4259 -7.4259 -7.4252 -7.4252 0.5535 0.5535 0.9616 0.9616 1.4705 1.4705 1.9024 1.9024 2.4453 2.4453 2.5381 2.5381 4.9485 4.9485 5.1384 5.1384 5.2323 5.2323 5.6554 5.6554 5.6902 5.6902 8.4301 8.4301 11.3039 11.3039 k = 0.3333 0.5774 0.1122 ( 3390 PWs) bands (ev): -7.4257 -7.4257 -7.4250 -7.4250 0.5637 0.5637 0.9430 0.9430 1.4410 1.4410 1.8894 1.8894 2.4712 2.4712 2.5669 2.5669 4.9489 4.9489 5.1339 5.1339 5.2272 5.2272 5.6734 5.6734 5.7107 5.7107 8.4893 8.4893 11.1888 11.1888 k = 0.3333 0.5774 0.1247 ( 3390 PWs) bands (ev): -7.4255 -7.4255 -7.4248 -7.4248 0.5746 0.5746 0.9239 0.9239 1.4125 1.4125 1.8735 1.8735 2.4979 2.4979 2.5968 2.5968 4.9493 4.9493 5.1295 5.1295 5.2222 5.2222 5.6926 5.6926 5.7325 5.7325 8.5538 8.5538 11.0749 11.0749 k = 0.3333 0.5774 0.1372 ( 3390 PWs) bands (ev): -7.4253 -7.4253 -7.4246 -7.4246 0.5861 0.5861 0.9048 0.9048 1.3854 1.3854 1.8550 1.8550 2.5249 2.5249 2.6271 2.6271 4.9496 4.9496 5.1250 5.1250 5.2173 5.2173 5.7126 5.7126 5.7552 5.7552 8.6231 8.6231 10.9633 10.9633 k = 0.3333 0.5774 0.1496 ( 3408 PWs) bands (ev): -7.4252 -7.4252 -7.4244 -7.4244 0.5982 0.5982 0.8860 0.8860 1.3599 1.3599 1.8346 1.8346 2.5517 2.5517 2.6573 2.6573 4.9500 4.9500 5.1206 5.1206 5.2126 5.2126 5.7332 5.7332 5.7785 5.7785 8.6965 8.6965 10.8553 10.8553 k = 0.3333 0.5774 0.1621 ( 3408 PWs) bands (ev): -7.4250 -7.4250 -7.4242 -7.4242 0.6105 0.6105 0.8678 0.8678 1.3362 1.3362 1.8129 1.8129 2.5780 2.5780 2.6868 2.6868 4.9504 4.9504 5.1165 5.1165 5.2081 5.2081 5.7542 5.7542 5.8023 5.8023 8.7734 8.7734 10.7518 10.7518 k = 0.3333 0.5774 0.1746 ( 3408 PWs) bands (ev): -7.4248 -7.4248 -7.4240 -7.4240 0.6229 0.6229 0.8503 0.8503 1.3146 1.3146 1.7902 1.7902 2.6033 2.6033 2.7151 2.7151 4.9506 4.9506 5.1125 5.1125 5.2040 5.2040 5.7752 5.7752 5.8261 5.8261 8.8529 8.8529 10.6539 10.6539 k = 0.3333 0.5774 0.1870 ( 3402 PWs) bands (ev): -7.4246 -7.4246 -7.4238 -7.4238 0.6351 0.6351 0.8340 0.8340 1.2952 1.2952 1.7673 1.7673 2.6273 2.6273 2.7420 2.7420 4.9510 4.9510 5.1089 5.1089 5.2001 5.2001 5.7958 5.7958 5.8495 5.8495 8.9339 8.9339 10.5622 10.5622 k = 0.3333 0.5774 0.1995 ( 3402 PWs) bands (ev): -7.4244 -7.4244 -7.4236 -7.4236 0.6470 0.6470 0.8188 0.8188 1.2781 1.2781 1.7446 1.7446 2.6496 2.6496 2.7668 2.7668 4.9513 4.9513 5.1055 5.1055 5.1966 5.1966 5.8157 5.8157 5.8721 5.8721 9.0152 9.0152 10.4777 10.4777 k = 0.3333 0.5774 0.2120 ( 3399 PWs) bands (ev): -7.4243 -7.4243 -7.4234 -7.4234 0.6582 0.6582 0.8051 0.8051 1.2634 1.2634 1.7227 1.7227 2.6699 2.6699 2.7895 2.7895 4.9517 4.9517 5.1025 5.1025 5.1935 5.1935 5.8345 5.8345 5.8934 5.8934 9.0955 9.0955 10.4011 10.4011 k = 0.3333 0.5774 0.2244 ( 3393 PWs) bands (ev): -7.4241 -7.4241 -7.4233 -7.4233 0.6685 0.6685 0.7929 0.7929 1.2510 1.2510 1.7021 1.7021 2.6881 2.6881 2.8096 2.8096 4.9519 4.9519 5.0998 5.0998 5.1908 5.1908 5.8518 5.8518 5.9131 5.9131 9.1729 9.1729 10.3331 10.3331 k = 0.3333 0.5774 0.2369 ( 3393 PWs) bands (ev): -7.4240 -7.4240 -7.4231 -7.4231 0.6777 0.6777 0.7824 0.7824 1.2409 1.2409 1.6835 1.6835 2.7038 2.7038 2.8270 2.8270 4.9522 4.9522 5.0975 5.0975 5.1884 5.1884 5.8672 5.8672 5.9307 5.9307 9.2454 9.2454 10.2743 10.2743 k = 0.3333 0.5774 0.2494 ( 3399 PWs) bands (ev): -7.4239 -7.4239 -7.4230 -7.4230 0.6855 0.6855 0.7737 0.7737 1.2329 1.2329 1.6673 1.6673 2.7169 2.7169 2.8414 2.8414 4.9523 4.9523 5.0956 5.0956 5.1865 5.1865 5.8803 5.8803 5.9458 5.9458 9.3106 9.3106 10.2253 10.2253 k = 0.3333 0.5774 0.2619 ( 3405 PWs) bands (ev): -7.4238 -7.4238 -7.4229 -7.4229 0.6918 0.6918 0.7669 0.7669 1.2270 1.2270 1.6541 1.6541 2.7273 2.7273 2.8528 2.8528 4.9524 4.9524 5.0941 5.0941 5.1849 5.1849 5.8909 5.8909 5.9579 5.9579 9.3657 9.3657 10.1857 10.1857 k = 0.3333 0.5774 0.2743 ( 3387 PWs) bands (ev): -7.4237 -7.4237 -7.4229 -7.4229 0.6964 0.6964 0.7619 0.7619 1.2230 1.2230 1.6442 1.6442 2.7348 2.7348 2.8610 2.8610 4.9527 4.9527 5.0931 5.0931 5.1839 5.1839 5.8987 5.8987 5.9668 5.9668 9.4078 9.4078 10.1560 10.1560 k = 0.3333 0.5774 0.2868 ( 3387 PWs) bands (ev): -7.4237 -7.4237 -7.4228 -7.4228 0.6992 0.6992 0.7589 0.7589 1.2207 1.2207 1.6382 1.6382 2.7393 2.7393 2.8660 2.8660 4.9528 4.9528 5.0924 5.0924 5.1833 5.1833 5.9035 5.9035 5.9723 5.9723 9.4344 9.4344 10.1381 10.1381 k = 0.3333 0.5774 0.2993 ( 3378 PWs) bands (ev): -7.4237 -7.4237 -7.4228 -7.4228 0.7002 0.7002 0.7579 0.7579 1.2199 1.2199 1.6361 1.6361 2.7408 2.7408 2.8677 2.8677 4.9529 4.9529 5.0922 5.0922 5.1831 5.1831 5.9051 5.9051 5.9742 5.9742 9.4435 9.4435 10.1320 10.1320 Writing output data file FeI2.save init_run : 0.69s CPU 0.43s WALL ( 1 calls) electrons : 198.16s CPU 116.15s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.14s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 198.16s CPU 116.15s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.00s WALL ( 1 calls) newd : 0.17s CPU 0.09s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.15s WALL ( 327 calls) cegterg : 180.66s CPU 105.25s WALL ( 418 calls) Called by sum_band: Called by *egterg: h_psi : 82.72s CPU 48.63s WALL ( 7087 calls) s_psi : 4.23s CPU 2.25s WALL ( 7087 calls) g_psi : 0.11s CPU 0.05s WALL ( 6342 calls) cdiaghg : 91.02s CPU 52.91s WALL ( 6669 calls) cegterg:over : 6.92s CPU 3.78s WALL ( 6342 calls) cegterg:upda : 3.89s CPU 2.11s WALL ( 6342 calls) cegterg:last : 2.13s CPU 1.20s WALL ( 1072 calls) cdiaghg:chol : 3.71s CPU 2.12s WALL ( 6669 calls) cdiaghg:inve : 0.71s CPU 0.43s WALL ( 6669 calls) cdiaghg:para : 4.87s CPU 2.99s WALL ( 13338 calls) Called by h_psi: h_psi:vloc : 73.24s CPU 43.16s WALL ( 7087 calls) h_psi:vnl : 9.43s CPU 5.43s WALL ( 7087 calls) add_vuspsi : 5.54s CPU 3.14s WALL ( 7087 calls) General routines calbec : 3.84s CPU 2.26s WALL ( 7087 calls) fft : 0.06s CPU 0.03s WALL ( 19 calls) ffts : 0.02s CPU 0.02s WALL ( 4 calls) fftw : 70.85s CPU 41.76s WALL ( 400028 calls) interpolate : 0.03s CPU 0.02s WALL ( 4 calls) davcio : 0.19s CPU 0.30s WALL ( 654 calls) Parallel routines fft_scatter : 42.59s CPU 24.80s WALL ( 400051 calls) PWSCF : 3m34.91s CPU 2m22.37s WALL This run was terminated on: 7: 9:39 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=